Program PWSCF v.5.1.1 starts on 11Oct2015 at 1:17:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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: ./KBrO3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 36 22 6 1169 561 89 Max 37 23 7 1176 579 94 Sum 1771 1099 327 56363 27395 4405 bravais-lattice index = 14 lattice parameter (alat) = 8.3205 a.u. unit-cell volume = 572.0037 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.320464 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.069756 celldm(5)= 0.069756 celldm(6)= 0.069756 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.069756 0.997564 0.000000 ) a(3) = ( 0.069756 0.065049 0.995441 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.069927 -0.065506 ) b(2) = ( 0.000000 1.002442 -0.065506 ) b(3) = ( 0.000000 0.000000 1.004580 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 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= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 -0.0009712 -0.0009098), wk = 0.0034014 k( 3) = ( 0.0277778 -0.0019424 -0.0018196), wk = 0.0034014 k( 4) = ( 0.0416667 -0.0029136 -0.0027294), wk = 0.0034014 k( 5) = ( 0.0555556 -0.0038848 -0.0036392), wk = 0.0034014 k( 6) = ( 0.0694444 -0.0048560 -0.0045491), wk = 0.0034014 k( 7) = ( 0.0833333 -0.0058272 -0.0054589), wk = 0.0034014 k( 8) = ( 0.0972222 -0.0067984 -0.0063687), wk = 0.0034014 k( 9) = ( 0.1111111 -0.0077696 -0.0072785), wk = 0.0034014 k( 10) = ( 0.1250000 -0.0087409 -0.0081883), wk = 0.0034014 k( 11) = ( 0.1388889 -0.0097121 -0.0090981), wk = 0.0034014 k( 12) = ( 0.1527778 -0.0106833 -0.0100079), wk = 0.0034014 k( 13) = ( 0.1666667 -0.0116545 -0.0109177), wk = 0.0034014 k( 14) = ( 0.1805556 -0.0126257 -0.0118276), wk = 0.0034014 k( 15) = ( 0.1944444 -0.0135969 -0.0127374), wk = 0.0034014 k( 16) = ( 0.2083333 -0.0145681 -0.0136472), wk = 0.0034014 k( 17) = ( 0.2222222 -0.0155393 -0.0145570), wk = 0.0034014 k( 18) = ( 0.2361111 -0.0165105 -0.0154668), wk = 0.0034014 k( 19) = ( 0.2500000 -0.0174817 -0.0163766), wk = 0.0034014 k( 20) = ( 0.2638889 -0.0184529 -0.0172864), wk = 0.0034014 k( 21) = ( 0.2777778 -0.0194241 -0.0181962), wk = 0.0034014 k( 22) = ( 0.2916667 -0.0203953 -0.0191060), wk = 0.0034014 k( 23) = ( 0.3055556 -0.0213665 -0.0200159), wk = 0.0034014 k( 24) = ( 0.3194444 -0.0223377 -0.0209257), wk = 0.0034014 k( 25) = ( 0.3333333 -0.0233089 -0.0218355), wk = 0.0034014 k( 26) = ( 0.3472222 -0.0242801 -0.0227453), wk = 0.0034014 k( 27) = ( 0.3611111 -0.0252513 -0.0236551), wk = 0.0034014 k( 28) = ( 0.3750000 -0.0262226 -0.0245649), wk = 0.0034014 k( 29) = ( 0.3888889 -0.0271938 -0.0254747), wk = 0.0034014 k( 30) = ( 0.4027778 -0.0281650 -0.0263845), wk = 0.0034014 k( 31) = ( 0.4166667 -0.0291362 -0.0272944), wk = 0.0034014 k( 32) = ( 0.4305556 -0.0301074 -0.0282042), wk = 0.0034014 k( 33) = ( 0.4444444 -0.0310786 -0.0291140), wk = 0.0034014 k( 34) = ( 0.4583333 -0.0320498 -0.0300238), wk = 0.0034014 k( 35) = ( 0.4722222 -0.0330210 -0.0309336), wk = 0.0034014 k( 36) = ( 0.4861111 -0.0339922 -0.0318434), wk = 0.0034014 k( 37) = ( 0.5000000 -0.0349634 -0.0327532), wk = 0.0034014 k( 38) = ( 0.5000000 -0.0349634 -0.0327532), wk = 0.0034014 k( 39) = ( 0.5000000 -0.0254013 -0.0429605), wk = 0.0034014 k( 40) = ( 0.5000000 -0.0158393 -0.0531679), wk = 0.0034014 k( 41) = ( 0.5000000 -0.0062772 -0.0633752), wk = 0.0034014 k( 42) = ( 0.5000000 0.0032849 -0.0735825), wk = 0.0034014 k( 43) = ( 0.5000000 0.0128470 -0.0837898), wk = 0.0034014 k( 44) = ( 0.5000000 0.0224090 -0.0939972), wk = 0.0034014 k( 45) = ( 0.5000000 0.0319711 -0.1042045), wk = 0.0034014 k( 46) = ( 0.5000000 0.0415332 -0.1144118), wk = 0.0034014 k( 47) = ( 0.5000000 0.0510953 -0.1246191), wk = 0.0034014 k( 48) = ( 0.5000000 0.0606573 -0.1348264), wk = 0.0034014 k( 49) = ( 0.5000000 0.0702194 -0.1450338), wk = 0.0034014 k( 50) = ( 0.5000000 0.0797815 -0.1552411), wk = 0.0034014 k( 51) = ( 0.5000000 0.0893436 -0.1654484), wk = 0.0034014 k( 52) = ( 0.5000000 0.0989056 -0.1756557), wk = 0.0034014 k( 53) = ( 0.5000000 0.1084677 -0.1858630), wk = 0.0034014 k( 54) = ( 0.5000000 0.1180298 -0.1960704), wk = 0.0034014 k( 55) = ( 0.5000000 0.1275919 -0.2062777), wk = 0.0034014 k( 56) = ( 0.5000000 0.1371539 -0.2164850), wk = 0.0034014 k( 57) = ( 0.5000000 0.1467160 -0.2266923), wk = 0.0034014 k( 58) = ( 0.5000000 0.1562781 -0.2368996), wk = 0.0034014 k( 59) = ( 0.5000000 0.1658402 -0.2471070), wk = 0.0034014 k( 60) = ( 0.5000000 0.1754022 -0.2573143), wk = 0.0034014 k( 61) = ( 0.5000000 0.1849643 -0.2675216), wk = 0.0034014 k( 62) = ( 0.5000000 0.1945264 -0.2777289), wk = 0.0034014 k( 63) = ( 0.5000000 0.2040885 -0.2879362), wk = 0.0034014 k( 64) = ( 0.5000000 0.2136505 -0.2981436), wk = 0.0034014 k( 65) = ( 0.5000000 0.2232126 -0.3083509), wk = 0.0034014 k( 66) = ( 0.5000000 0.2327747 -0.3185582), wk = 0.0034014 k( 67) = ( 0.5000000 0.2423368 -0.3287655), wk = 0.0034014 k( 68) = ( 0.5000000 0.2518988 -0.3389728), wk = 0.0034014 k( 69) = ( 0.5000000 0.2614609 -0.3491802), wk = 0.0034014 k( 70) = ( 0.5000000 0.2710230 -0.3593875), wk = 0.0034014 k( 71) = ( 0.5000000 0.2805851 -0.3695948), wk = 0.0034014 k( 72) = ( 0.5000000 0.2901471 -0.3798021), wk = 0.0034014 k( 73) = ( 0.5000000 0.2997092 -0.3900094), wk = 0.0034014 k( 74) = ( 0.5000000 0.3092713 -0.4002168), wk = 0.0034014 k( 75) = ( 0.5000000 0.3188333 -0.4104241), wk = 0.0034014 k( 76) = ( 0.5000000 0.3283954 -0.4206314), wk = 0.0034014 k( 77) = ( 0.5000000 0.3379575 -0.4308387), wk = 0.0034014 k( 78) = ( 0.5000000 0.3475196 -0.4410461), wk = 0.0034014 k( 79) = ( 0.5000000 0.3570816 -0.4512534), wk = 0.0034014 k( 80) = ( 0.5000000 0.3666437 -0.4614607), wk = 0.0034014 k( 81) = ( 0.5000000 0.3762058 -0.4716680), wk = 0.0034014 k( 82) = ( 0.5000000 0.3857679 -0.4818753), wk = 0.0034014 k( 83) = ( 0.5000000 0.3953299 -0.4920827), wk = 0.0034014 k( 84) = ( 0.5000000 0.4048920 -0.5022900), wk = 0.0034014 k( 85) = ( 0.5612160 0.4619769 0.3712771), wk = 0.0034014 k( 86) = ( 0.5524709 0.4625884 0.3806351), wk = 0.0034014 k( 87) = ( 0.5437258 0.4631999 0.3899932), wk = 0.0034014 k( 88) = ( 0.5349806 0.4638115 0.3993513), wk = 0.0034014 k( 89) = ( 0.5262355 0.4644230 0.4087093), wk = 0.0034014 k( 90) = ( 0.5174903 0.4650345 0.4180674), wk = 0.0034014 k( 91) = ( 0.5087451 0.4656460 0.4274254), wk = 0.0034014 k( 92) = ( 0.5000000 0.4662575 0.4367835), wk = 0.0034014 k( 93) = ( 0.5000000 0.4662575 0.4367835), wk = 0.0034014 k( 94) = ( 0.4913793 0.4582186 0.4292528), wk = 0.0034014 k( 95) = ( 0.4827586 0.4501797 0.4217220), wk = 0.0034014 k( 96) = ( 0.4741379 0.4421408 0.4141913), wk = 0.0034014 k( 97) = ( 0.4655172 0.4341018 0.4066605), wk = 0.0034014 k( 98) = ( 0.4568966 0.4260629 0.3991298), wk = 0.0034014 k( 99) = ( 0.4482759 0.4180240 0.3915990), wk = 0.0034014 k( 100) = ( 0.4396552 0.4099851 0.3840683), wk = 0.0034014 k( 101) = ( 0.4310345 0.4019462 0.3765375), wk = 0.0034014 k( 102) = ( 0.4224138 0.3939072 0.3690068), wk = 0.0034014 k( 103) = ( 0.4137931 0.3858683 0.3614760), wk = 0.0034014 k( 104) = ( 0.4051724 0.3778294 0.3539453), wk = 0.0034014 k( 105) = ( 0.3965517 0.3697905 0.3464145), wk = 0.0034014 k( 106) = ( 0.3879310 0.3617515 0.3388838), wk = 0.0034014 k( 107) = ( 0.3793103 0.3537126 0.3313530), wk = 0.0034014 k( 108) = ( 0.3706897 0.3456737 0.3238223), wk = 0.0034014 k( 109) = ( 0.3620690 0.3376348 0.3162915), wk = 0.0034014 k( 110) = ( 0.3534483 0.3295959 0.3087608), wk = 0.0034014 k( 111) = ( 0.3448276 0.3215569 0.3012300), wk = 0.0034014 k( 112) = ( 0.3362069 0.3135180 0.2936993), wk = 0.0034014 k( 113) = ( 0.3275862 0.3054791 0.2861685), wk = 0.0034014 k( 114) = ( 0.3189655 0.2974402 0.2786378), wk = 0.0034014 k( 115) = ( 0.3103448 0.2894012 0.2711070), wk = 0.0034014 k( 116) = ( 0.3017241 0.2813623 0.2635763), wk = 0.0034014 k( 117) = ( 0.2931034 0.2733234 0.2560455), wk = 0.0034014 k( 118) = ( 0.2844828 0.2652845 0.2485148), wk = 0.0034014 k( 119) = ( 0.2758621 0.2572455 0.2409840), wk = 0.0034014 k( 120) = ( 0.2672414 0.2492066 0.2334533), wk = 0.0034014 k( 121) = ( 0.2586207 0.2411677 0.2259225), wk = 0.0034014 k( 122) = ( 0.2500000 0.2331288 0.2183918), wk = 0.0034014 k( 123) = ( 0.2413793 0.2250898 0.2108610), wk = 0.0034014 k( 124) = ( 0.2327586 0.2170509 0.2033303), wk = 0.0034014 k( 125) = ( 0.2241379 0.2090120 0.1957995), wk = 0.0034014 k( 126) = ( 0.2155172 0.2009731 0.1882688), wk = 0.0034014 k( 127) = ( 0.2068966 0.1929342 0.1807380), wk = 0.0034014 k( 128) = ( 0.1982759 0.1848952 0.1732073), wk = 0.0034014 k( 129) = ( 0.1896552 0.1768563 0.1656765), wk = 0.0034014 k( 130) = ( 0.1810345 0.1688174 0.1581458), wk = 0.0034014 k( 131) = ( 0.1724138 0.1607785 0.1506150), wk = 0.0034014 k( 132) = ( 0.1637931 0.1527395 0.1430843), wk = 0.0034014 k( 133) = ( 0.1551724 0.1447006 0.1355535), wk = 0.0034014 k( 134) = ( 0.1465517 0.1366617 0.1280228), wk = 0.0034014 k( 135) = ( 0.1379310 0.1286228 0.1204920), wk = 0.0034014 k( 136) = ( 0.1293103 0.1205838 0.1129612), wk = 0.0034014 k( 137) = ( 0.1206897 0.1125449 0.1054305), wk = 0.0034014 k( 138) = ( 0.1120690 0.1045060 0.0978998), wk = 0.0034014 k( 139) = ( 0.1034483 0.0964671 0.0903690), wk = 0.0034014 k( 140) = ( 0.0948276 0.0884282 0.0828383), wk = 0.0034014 k( 141) = ( 0.0862069 0.0803892 0.0753075), wk = 0.0034014 k( 142) = ( 0.0775862 0.0723503 0.0677768), wk = 0.0034014 k( 143) = ( 0.0689655 0.0643114 0.0602460), wk = 0.0034014 k( 144) = ( 0.0603448 0.0562725 0.0527153), wk = 0.0034014 k( 145) = ( 0.0517241 0.0482335 0.0451845), wk = 0.0034014 k( 146) = ( 0.0431035 0.0401946 0.0376538), wk = 0.0034014 k( 147) = ( 0.0344828 0.0321557 0.0301230), wk = 0.0034014 k( 148) = ( 0.0258621 0.0241168 0.0225923), wk = 0.0034014 k( 149) = ( 0.0172414 0.0160778 0.0150615), wk = 0.0034014 k( 150) = ( 0.0086207 0.0080389 0.0075308), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093878 -0.0006565 -0.0100458), wk = 0.0034014 k( 154) = ( 0.0187757 -0.0013129 -0.0200916), wk = 0.0034014 k( 155) = ( 0.0281635 -0.0019694 -0.0301374), wk = 0.0034014 k( 156) = ( 0.0375514 -0.0026258 -0.0401832), wk = 0.0034014 k( 157) = ( 0.0469392 -0.0032823 -0.0502290), wk = 0.0034014 k( 158) = ( 0.0563270 -0.0039388 -0.0602748), wk = 0.0034014 k( 159) = ( 0.0657149 -0.0045952 -0.0703206), wk = 0.0034014 k( 160) = ( 0.0751027 -0.0052517 -0.0803664), wk = 0.0034014 k( 161) = ( 0.0844906 -0.0059082 -0.0904122), wk = 0.0034014 k( 162) = ( 0.0938784 -0.0065646 -0.1004580), wk = 0.0034014 k( 163) = ( 0.1032662 -0.0072211 -0.1105038), wk = 0.0034014 k( 164) = ( 0.1126541 -0.0078775 -0.1205496), wk = 0.0034014 k( 165) = ( 0.1220419 -0.0085340 -0.1305954), wk = 0.0034014 k( 166) = ( 0.1314298 -0.0091905 -0.1406412), wk = 0.0034014 k( 167) = ( 0.1408176 -0.0098469 -0.1506870), wk = 0.0034014 k( 168) = ( 0.1502054 -0.0105034 -0.1607328), wk = 0.0034014 k( 169) = ( 0.1595933 -0.0111598 -0.1707786), wk = 0.0034014 k( 170) = ( 0.1689811 -0.0118163 -0.1808244), wk = 0.0034014 k( 171) = ( 0.1783689 -0.0124728 -0.1908702), wk = 0.0034014 k( 172) = ( 0.1877568 -0.0131292 -0.2009160), wk = 0.0034014 k( 173) = ( 0.1971446 -0.0137857 -0.2109618), wk = 0.0034014 k( 174) = ( 0.2065325 -0.0144422 -0.2210076), wk = 0.0034014 k( 175) = ( 0.2159203 -0.0150986 -0.2310534), wk = 0.0034014 k( 176) = ( 0.2253082 -0.0157551 -0.2410992), wk = 0.0034014 k( 177) = ( 0.2346960 -0.0164115 -0.2511450), wk = 0.0034014 k( 178) = ( 0.2440838 -0.0170680 -0.2611908), wk = 0.0034014 k( 179) = ( 0.2534717 -0.0177245 -0.2712366), wk = 0.0034014 k( 180) = ( 0.2628595 -0.0183809 -0.2812824), wk = 0.0034014 k( 181) = ( 0.2722473 -0.0190374 -0.2913282), wk = 0.0034014 k( 182) = ( 0.2816352 -0.0196939 -0.3013740), wk = 0.0034014 k( 183) = ( 0.2910230 -0.0203503 -0.3114198), wk = 0.0034014 k( 184) = ( 0.3004109 -0.0210068 -0.3214656), wk = 0.0034014 k( 185) = ( 0.3097987 -0.0216632 -0.3315114), wk = 0.0034014 k( 186) = ( 0.3191866 -0.0223197 -0.3415572), wk = 0.0034014 k( 187) = ( 0.3285744 -0.0229762 -0.3516030), wk = 0.0034014 k( 188) = ( 0.3379622 -0.0236326 -0.3616488), wk = 0.0034014 k( 189) = ( 0.3473501 -0.0242891 -0.3716946), wk = 0.0034014 k( 190) = ( 0.3567379 -0.0249455 -0.3817404), wk = 0.0034014 k( 191) = ( 0.3661257 -0.0256020 -0.3917862), wk = 0.0034014 k( 192) = ( 0.3755136 -0.0262585 -0.4018320), wk = 0.0034014 k( 193) = ( 0.3849014 -0.0269149 -0.4118778), wk = 0.0034014 k( 194) = ( 0.3942893 -0.0275714 -0.4219236), wk = 0.0034014 k( 195) = ( 0.4036771 -0.0282279 -0.4319694), wk = 0.0034014 k( 196) = ( 0.4130649 -0.0288843 -0.4420152), wk = 0.0034014 k( 197) = ( 0.4224528 -0.0295408 -0.4520610), wk = 0.0034014 k( 198) = ( 0.4318406 -0.0301972 -0.4621068), wk = 0.0034014 k( 199) = ( 0.4412285 -0.0308537 -0.4721526), wk = 0.0034014 k( 200) = ( 0.4506163 -0.0315102 -0.4821984), wk = 0.0034014 k( 201) = ( 0.4600041 -0.0321666 -0.4922442), wk = 0.0034014 k( 202) = ( 0.4693920 -0.0328231 -0.5022900), wk = 0.0034014 k( 203) = ( 0.5306080 0.4334345 -0.0655065), wk = 0.0034014 k( 204) = ( 0.5229560 0.4416402 -0.0655065), wk = 0.0034014 k( 205) = ( 0.5153040 0.4498460 -0.0655065), wk = 0.0034014 k( 206) = ( 0.5076520 0.4580518 -0.0655065), wk = 0.0034014 k( 207) = ( 0.5000000 0.4662575 -0.0655065), wk = 0.0034014 k( 208) = ( 0.5000000 0.4662575 -0.0655065), wk = 0.0034014 k( 209) = ( 0.5009565 0.4671495 -0.0518570), wk = 0.0034014 k( 210) = ( 0.5019130 0.4680414 -0.0382075), wk = 0.0034014 k( 211) = ( 0.5028695 0.4689334 -0.0245580), wk = 0.0034014 k( 212) = ( 0.5038260 0.4698253 -0.0109085), wk = 0.0034014 k( 213) = ( 0.5047825 0.4707173 0.0027410), wk = 0.0034014 k( 214) = ( 0.5057390 0.4716092 0.0163905), wk = 0.0034014 k( 215) = ( 0.5066955 0.4725012 0.0300399), wk = 0.0034014 k( 216) = ( 0.5076520 0.4733932 0.0436894), wk = 0.0034014 k( 217) = ( 0.5086085 0.4742851 0.0573389), wk = 0.0034014 k( 218) = ( 0.5095650 0.4751771 0.0709884), wk = 0.0034014 k( 219) = ( 0.5105215 0.4760690 0.0846379), wk = 0.0034014 k( 220) = ( 0.5114780 0.4769610 0.0982874), wk = 0.0034014 k( 221) = ( 0.5124345 0.4778529 0.1119368), wk = 0.0034014 k( 222) = ( 0.5133910 0.4787449 0.1255863), wk = 0.0034014 k( 223) = ( 0.5143475 0.4796368 0.1392358), wk = 0.0034014 k( 224) = ( 0.5153040 0.4805288 0.1528853), wk = 0.0034014 k( 225) = ( 0.5162605 0.4814207 0.1665348), wk = 0.0034014 k( 226) = ( 0.5172170 0.4823127 0.1801843), wk = 0.0034014 k( 227) = ( 0.5181735 0.4832046 0.1938338), wk = 0.0034014 k( 228) = ( 0.5191300 0.4840966 0.2074832), wk = 0.0034014 k( 229) = ( 0.5200865 0.4849885 0.2211327), wk = 0.0034014 k( 230) = ( 0.5210430 0.4858805 0.2347822), wk = 0.0034014 k( 231) = ( 0.5219995 0.4867724 0.2484317), wk = 0.0034014 k( 232) = ( 0.5229560 0.4876644 0.2620812), wk = 0.0034014 k( 233) = ( 0.5239125 0.4885563 0.2757307), wk = 0.0034014 k( 234) = ( 0.5248690 0.4894483 0.2893801), wk = 0.0034014 k( 235) = ( 0.5258255 0.4903402 0.3030296), wk = 0.0034014 k( 236) = ( 0.5267820 0.4912322 0.3166791), wk = 0.0034014 k( 237) = ( 0.5277385 0.4921241 0.3303286), wk = 0.0034014 k( 238) = ( 0.5286950 0.4930161 0.3439781), wk = 0.0034014 k( 239) = ( 0.5296515 0.4939080 0.3576276), wk = 0.0034014 k( 240) = ( 0.5306080 0.4948000 0.3712771), wk = 0.0034014 k( 241) = ( 0.5306080 0.4948000 0.3712771), wk = 0.0034014 k( 242) = ( 0.5255067 0.4900429 0.3821948), wk = 0.0034014 k( 243) = ( 0.5204053 0.4852858 0.3931125), wk = 0.0034014 k( 244) = ( 0.5153040 0.4805288 0.4040303), wk = 0.0034014 k( 245) = ( 0.5102027 0.4757717 0.4149480), wk = 0.0034014 k( 246) = ( 0.5051013 0.4710146 0.4258658), wk = 0.0034014 k( 247) = ( 0.5000000 0.4662575 0.4367835), wk = 0.0034014 k( 248) = ( 0.5000000 -0.0349634 -0.0327532), wk = 0.0034014 k( 249) = ( 0.5013308 -0.0248274 -0.0232579), wk = 0.0034014 k( 250) = ( 0.5026616 -0.0146913 -0.0137626), wk = 0.0034014 k( 251) = ( 0.5039923 -0.0045553 -0.0042673), wk = 0.0034014 k( 252) = ( 0.5053231 0.0055807 0.0052279), wk = 0.0034014 k( 253) = ( 0.5066539 0.0157168 0.0147232), wk = 0.0034014 k( 254) = ( 0.5079847 0.0258528 0.0242185), wk = 0.0034014 k( 255) = ( 0.5093155 0.0359888 0.0337138), wk = 0.0034014 k( 256) = ( 0.5106463 0.0461249 0.0432091), wk = 0.0034014 k( 257) = ( 0.5119771 0.0562609 0.0527044), wk = 0.0034014 k( 258) = ( 0.5133078 0.0663969 0.0621997), wk = 0.0034014 k( 259) = ( 0.5146386 0.0765330 0.0716950), wk = 0.0034014 k( 260) = ( 0.5159694 0.0866690 0.0811903), wk = 0.0034014 k( 261) = ( 0.5173002 0.0968050 0.0906856), wk = 0.0034014 k( 262) = ( 0.5186310 0.1069411 0.1001809), wk = 0.0034014 k( 263) = ( 0.5199618 0.1170771 0.1096762), wk = 0.0034014 k( 264) = ( 0.5212925 0.1272131 0.1191715), wk = 0.0034014 k( 265) = ( 0.5226233 0.1373492 0.1286668), wk = 0.0034014 k( 266) = ( 0.5239541 0.1474852 0.1381621), wk = 0.0034014 k( 267) = ( 0.5252849 0.1576212 0.1476574), wk = 0.0034014 k( 268) = ( 0.5266157 0.1677573 0.1571526), wk = 0.0034014 k( 269) = ( 0.5279464 0.1778933 0.1666479), wk = 0.0034014 k( 270) = ( 0.5292772 0.1880293 0.1761432), wk = 0.0034014 k( 271) = ( 0.5306080 0.1981654 0.1856385), wk = 0.0034014 k( 272) = ( 0.5319388 0.2083014 0.1951338), wk = 0.0034014 k( 273) = ( 0.5332696 0.2184374 0.2046291), wk = 0.0034014 k( 274) = ( 0.5346004 0.2285735 0.2141244), wk = 0.0034014 k( 275) = ( 0.5359312 0.2387095 0.2236197), wk = 0.0034014 k( 276) = ( 0.5372619 0.2488455 0.2331150), wk = 0.0034014 k( 277) = ( 0.5385927 0.2589816 0.2426103), wk = 0.0034014 k( 278) = ( 0.5399235 0.2691176 0.2521056), wk = 0.0034014 k( 279) = ( 0.5412543 0.2792536 0.2616009), wk = 0.0034014 k( 280) = ( 0.5425851 0.2893897 0.2710962), wk = 0.0034014 k( 281) = ( 0.5439159 0.2995257 0.2805915), wk = 0.0034014 k( 282) = ( 0.5452466 0.3096617 0.2900868), wk = 0.0034014 k( 283) = ( 0.5465774 0.3197978 0.2995821), wk = 0.0034014 k( 284) = ( 0.5479082 0.3299338 0.3090773), wk = 0.0034014 k( 285) = ( 0.5492390 0.3400698 0.3185726), wk = 0.0034014 k( 286) = ( 0.5505698 0.3502059 0.3280679), wk = 0.0034014 k( 287) = ( 0.5519006 0.3603419 0.3375632), wk = 0.0034014 k( 288) = ( 0.5532313 0.3704779 0.3470585), wk = 0.0034014 k( 289) = ( 0.5545621 0.3806140 0.3565538), wk = 0.0034014 k( 290) = ( 0.5558929 0.3907500 0.3660491), wk = 0.0034014 k( 291) = ( 0.5572237 0.4008860 0.3755444), wk = 0.0034014 k( 292) = ( 0.5585545 0.4110221 0.3850397), wk = 0.0034014 k( 293) = ( 0.5598853 0.4211581 0.3945350), wk = 0.0034014 k( 294) = ( 0.5612160 0.4312941 0.4040303), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034014 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034014 k( 4) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0034014 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034014 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034014 k( 7) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0034014 k( 8) = ( 0.0972222 -0.0000000 0.0000000), wk = 0.0034014 k( 9) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034014 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034014 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034014 k( 12) = ( 0.1527778 -0.0000000 0.0000000), wk = 0.0034014 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034014 k( 14) = ( 0.1805556 0.0000000 0.0000000), wk = 0.0034014 k( 15) = ( 0.1944444 -0.0000000 0.0000000), wk = 0.0034014 k( 16) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0034014 k( 17) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034014 k( 18) = ( 0.2361111 0.0000000 0.0000000), wk = 0.0034014 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034014 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034014 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034014 k( 22) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0034014 k( 23) = ( 0.3055556 -0.0000000 0.0000000), wk = 0.0034014 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034014 k( 25) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0034014 k( 26) = ( 0.3472222 -0.0000000 0.0000000), wk = 0.0034014 k( 27) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0034014 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034014 k( 29) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0034014 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034014 k( 31) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0034014 k( 32) = ( 0.4305556 -0.0000000 0.0000000), wk = 0.0034014 k( 33) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034014 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034014 k( 35) = ( 0.4722222 0.0000000 0.0000000), wk = 0.0034014 k( 36) = ( 0.4861111 0.0000000 0.0000000), wk = 0.0034014 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 39) = ( 0.5000000 0.0095388 -0.0095388), wk = 0.0034014 k( 40) = ( 0.5000000 0.0190776 -0.0190776), wk = 0.0034014 k( 41) = ( 0.5000000 0.0286163 -0.0286164), wk = 0.0034014 k( 42) = ( 0.5000000 0.0381551 -0.0381551), wk = 0.0034014 k( 43) = ( 0.5000000 0.0476939 -0.0476939), wk = 0.0034014 k( 44) = ( 0.5000000 0.0572327 -0.0572327), wk = 0.0034014 k( 45) = ( 0.5000000 0.0667715 -0.0667715), wk = 0.0034014 k( 46) = ( 0.5000000 0.0763102 -0.0763103), wk = 0.0034014 k( 47) = ( 0.5000000 0.0858490 -0.0858490), wk = 0.0034014 k( 48) = ( 0.5000000 0.0953878 -0.0953878), wk = 0.0034014 k( 49) = ( 0.5000000 0.1049266 -0.1049266), wk = 0.0034014 k( 50) = ( 0.5000000 0.1144654 -0.1144654), wk = 0.0034014 k( 51) = ( 0.5000000 0.1240042 -0.1240042), wk = 0.0034014 k( 52) = ( 0.5000000 0.1335429 -0.1335429), wk = 0.0034014 k( 53) = ( 0.5000000 0.1430817 -0.1430817), wk = 0.0034014 k( 54) = ( 0.5000000 0.1526205 -0.1526205), wk = 0.0034014 k( 55) = ( 0.5000000 0.1621593 -0.1621593), wk = 0.0034014 k( 56) = ( 0.5000000 0.1716981 -0.1716981), wk = 0.0034014 k( 57) = ( 0.5000000 0.1812369 -0.1812369), wk = 0.0034014 k( 58) = ( 0.5000000 0.1907756 -0.1907756), wk = 0.0034014 k( 59) = ( 0.5000000 0.2003144 -0.2003144), wk = 0.0034014 k( 60) = ( 0.5000000 0.2098532 -0.2098532), wk = 0.0034014 k( 61) = ( 0.5000000 0.2193920 -0.2193920), wk = 0.0034014 k( 62) = ( 0.5000000 0.2289308 -0.2289308), wk = 0.0034014 k( 63) = ( 0.5000000 0.2384695 -0.2384695), wk = 0.0034014 k( 64) = ( 0.5000000 0.2480083 -0.2480083), wk = 0.0034014 k( 65) = ( 0.5000000 0.2575471 -0.2575471), wk = 0.0034014 k( 66) = ( 0.5000000 0.2670859 -0.2670859), wk = 0.0034014 k( 67) = ( 0.5000000 0.2766247 -0.2766247), wk = 0.0034014 k( 68) = ( 0.5000000 0.2861634 -0.2861635), wk = 0.0034014 k( 69) = ( 0.5000000 0.2957022 -0.2957022), wk = 0.0034014 k( 70) = ( 0.5000000 0.3052410 -0.3052410), wk = 0.0034014 k( 71) = ( 0.5000000 0.3147798 -0.3147798), wk = 0.0034014 k( 72) = ( 0.5000000 0.3243186 -0.3243186), wk = 0.0034014 k( 73) = ( 0.5000000 0.3338574 -0.3338574), wk = 0.0034014 k( 74) = ( 0.5000000 0.3433961 -0.3433961), wk = 0.0034014 k( 75) = ( 0.5000000 0.3529349 -0.3529349), wk = 0.0034014 k( 76) = ( 0.5000000 0.3624737 -0.3624737), wk = 0.0034014 k( 77) = ( 0.5000000 0.3720125 -0.3720125), wk = 0.0034014 k( 78) = ( 0.5000000 0.3815513 -0.3815513), wk = 0.0034014 k( 79) = ( 0.5000000 0.3910900 -0.3910901), wk = 0.0034014 k( 80) = ( 0.5000000 0.4006288 -0.4006288), wk = 0.0034014 k( 81) = ( 0.5000000 0.4101676 -0.4101676), wk = 0.0034014 k( 82) = ( 0.5000000 0.4197064 -0.4197064), wk = 0.0034014 k( 83) = ( 0.5000000 0.4292452 -0.4292452), wk = 0.0034014 k( 84) = ( 0.5000000 0.4387840 -0.4387840), wk = 0.0034014 k( 85) = ( 0.5612160 0.5000000 0.4387840), wk = 0.0034014 k( 86) = ( 0.5524709 0.5000000 0.4475291), wk = 0.0034014 k( 87) = ( 0.5437258 0.5000000 0.4562742), wk = 0.0034014 k( 88) = ( 0.5349806 0.5000000 0.4650194), wk = 0.0034014 k( 89) = ( 0.5262355 0.5000000 0.4737646), wk = 0.0034014 k( 90) = ( 0.5174903 0.5000000 0.4825097), wk = 0.0034014 k( 91) = ( 0.5087451 0.5000000 0.4912549), wk = 0.0034014 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 94) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0034014 k( 95) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0034014 k( 96) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0034014 k( 97) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0034014 k( 98) = ( 0.4568966 0.4568965 0.4568966), wk = 0.0034014 k( 99) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0034014 k( 100) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0034014 k( 101) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0034014 k( 102) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0034014 k( 103) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0034014 k( 104) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0034014 k( 105) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0034014 k( 106) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0034014 k( 107) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0034014 k( 108) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0034014 k( 109) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0034014 k( 110) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0034014 k( 111) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0034014 k( 112) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0034014 k( 113) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0034014 k( 114) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0034014 k( 115) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0034014 k( 116) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0034014 k( 117) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0034014 k( 118) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0034014 k( 119) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0034014 k( 120) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0034014 k( 121) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0034014 k( 122) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 123) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0034014 k( 124) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0034014 k( 125) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0034014 k( 126) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0034014 k( 127) = ( 0.2068966 0.2068966 0.2068965), wk = 0.0034014 k( 128) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0034014 k( 129) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0034014 k( 130) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0034014 k( 131) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0034014 k( 132) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0034014 k( 133) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0034014 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0034014 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0034014 k( 136) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0034014 k( 137) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0034014 k( 138) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0034014 k( 139) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0034014 k( 140) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0034014 k( 141) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0034014 k( 142) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0034014 k( 143) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0034014 k( 144) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0034014 k( 145) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0034014 k( 146) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0034014 k( 147) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0034014 k( 148) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0034014 k( 149) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0034014 k( 150) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093878 0.0000000 -0.0093878), wk = 0.0034014 k( 154) = ( 0.0187757 0.0000000 -0.0187757), wk = 0.0034014 k( 155) = ( 0.0281635 0.0000000 -0.0281635), wk = 0.0034014 k( 156) = ( 0.0375514 0.0000000 -0.0375514), wk = 0.0034014 k( 157) = ( 0.0469392 0.0000000 -0.0469392), wk = 0.0034014 k( 158) = ( 0.0563270 0.0000000 -0.0563270), wk = 0.0034014 k( 159) = ( 0.0657149 0.0000000 -0.0657149), wk = 0.0034014 k( 160) = ( 0.0751027 0.0000000 -0.0751027), wk = 0.0034014 k( 161) = ( 0.0844906 0.0000000 -0.0844906), wk = 0.0034014 k( 162) = ( 0.0938784 0.0000000 -0.0938784), wk = 0.0034014 k( 163) = ( 0.1032662 0.0000000 -0.1032662), wk = 0.0034014 k( 164) = ( 0.1126541 -0.0000000 -0.1126541), wk = 0.0034014 k( 165) = ( 0.1220419 -0.0000000 -0.1220419), wk = 0.0034014 k( 166) = ( 0.1314298 0.0000000 -0.1314298), wk = 0.0034014 k( 167) = ( 0.1408176 -0.0000000 -0.1408176), wk = 0.0034014 k( 168) = ( 0.1502054 -0.0000000 -0.1502054), wk = 0.0034014 k( 169) = ( 0.1595933 0.0000000 -0.1595933), wk = 0.0034014 k( 170) = ( 0.1689811 0.0000000 -0.1689811), wk = 0.0034014 k( 171) = ( 0.1783689 0.0000000 -0.1783689), wk = 0.0034014 k( 172) = ( 0.1877568 0.0000000 -0.1877568), wk = 0.0034014 k( 173) = ( 0.1971446 -0.0000000 -0.1971446), wk = 0.0034014 k( 174) = ( 0.2065325 0.0000000 -0.2065325), wk = 0.0034014 k( 175) = ( 0.2159203 0.0000000 -0.2159203), wk = 0.0034014 k( 176) = ( 0.2253082 0.0000000 -0.2253082), wk = 0.0034014 k( 177) = ( 0.2346960 0.0000000 -0.2346960), wk = 0.0034014 k( 178) = ( 0.2440838 -0.0000000 -0.2440838), wk = 0.0034014 k( 179) = ( 0.2534717 0.0000000 -0.2534717), wk = 0.0034014 k( 180) = ( 0.2628595 0.0000000 -0.2628595), wk = 0.0034014 k( 181) = ( 0.2722473 0.0000000 -0.2722473), wk = 0.0034014 k( 182) = ( 0.2816352 0.0000000 -0.2816352), wk = 0.0034014 k( 183) = ( 0.2910230 -0.0000000 -0.2910230), wk = 0.0034014 k( 184) = ( 0.3004109 0.0000000 -0.3004109), wk = 0.0034014 k( 185) = ( 0.3097987 0.0000000 -0.3097987), wk = 0.0034014 k( 186) = ( 0.3191866 -0.0000000 -0.3191866), wk = 0.0034014 k( 187) = ( 0.3285744 -0.0000000 -0.3285744), wk = 0.0034014 k( 188) = ( 0.3379622 0.0000000 -0.3379622), wk = 0.0034014 k( 189) = ( 0.3473501 -0.0000000 -0.3473501), wk = 0.0034014 k( 190) = ( 0.3567379 0.0000000 -0.3567379), wk = 0.0034014 k( 191) = ( 0.3661257 0.0000000 -0.3661257), wk = 0.0034014 k( 192) = ( 0.3755136 0.0000000 -0.3755136), wk = 0.0034014 k( 193) = ( 0.3849014 0.0000000 -0.3849014), wk = 0.0034014 k( 194) = ( 0.3942893 -0.0000000 -0.3942893), wk = 0.0034014 k( 195) = ( 0.4036771 -0.0000000 -0.4036771), wk = 0.0034014 k( 196) = ( 0.4130649 0.0000000 -0.4130649), wk = 0.0034014 k( 197) = ( 0.4224528 0.0000000 -0.4224528), wk = 0.0034014 k( 198) = ( 0.4318406 0.0000000 -0.4318406), wk = 0.0034014 k( 199) = ( 0.4412285 0.0000000 -0.4412285), wk = 0.0034014 k( 200) = ( 0.4506163 0.0000000 -0.4506163), wk = 0.0034014 k( 201) = ( 0.4600041 0.0000000 -0.4600041), wk = 0.0034014 k( 202) = ( 0.4693920 0.0000000 -0.4693920), wk = 0.0034014 k( 203) = ( 0.5306080 0.4693920 0.0000000), wk = 0.0034014 k( 204) = ( 0.5229560 0.4770440 0.0000000), wk = 0.0034014 k( 205) = ( 0.5153040 0.4846960 0.0000000), wk = 0.0034014 k( 206) = ( 0.5076520 0.4923480 0.0000000), wk = 0.0034014 k( 207) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 208) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 209) = ( 0.5009565 0.5009565 0.0137120), wk = 0.0034014 k( 210) = ( 0.5019130 0.5019130 0.0274240), wk = 0.0034014 k( 211) = ( 0.5028695 0.5028695 0.0411360), wk = 0.0034014 k( 212) = ( 0.5038260 0.5038260 0.0548480), wk = 0.0034014 k( 213) = ( 0.5047825 0.5047825 0.0685600), wk = 0.0034014 k( 214) = ( 0.5057390 0.5057390 0.0822720), wk = 0.0034014 k( 215) = ( 0.5066955 0.5066955 0.0959840), wk = 0.0034014 k( 216) = ( 0.5076520 0.5076520 0.1096960), wk = 0.0034014 k( 217) = ( 0.5086085 0.5086085 0.1234080), wk = 0.0034014 k( 218) = ( 0.5095650 0.5095650 0.1371200), wk = 0.0034014 k( 219) = ( 0.5105215 0.5105215 0.1508320), wk = 0.0034014 k( 220) = ( 0.5114780 0.5114780 0.1645440), wk = 0.0034014 k( 221) = ( 0.5124345 0.5124345 0.1782560), wk = 0.0034014 k( 222) = ( 0.5133910 0.5133910 0.1919680), wk = 0.0034014 k( 223) = ( 0.5143475 0.5143475 0.2056800), wk = 0.0034014 k( 224) = ( 0.5153040 0.5153040 0.2193920), wk = 0.0034014 k( 225) = ( 0.5162605 0.5162605 0.2331040), wk = 0.0034014 k( 226) = ( 0.5172170 0.5172170 0.2468160), wk = 0.0034014 k( 227) = ( 0.5181735 0.5181735 0.2605280), wk = 0.0034014 k( 228) = ( 0.5191300 0.5191300 0.2742400), wk = 0.0034014 k( 229) = ( 0.5200865 0.5200865 0.2879520), wk = 0.0034014 k( 230) = ( 0.5210430 0.5210430 0.3016640), wk = 0.0034014 k( 231) = ( 0.5219995 0.5219995 0.3153760), wk = 0.0034014 k( 232) = ( 0.5229560 0.5229560 0.3290880), wk = 0.0034014 k( 233) = ( 0.5239125 0.5239125 0.3428000), wk = 0.0034014 k( 234) = ( 0.5248690 0.5248690 0.3565120), wk = 0.0034014 k( 235) = ( 0.5258255 0.5258255 0.3702240), wk = 0.0034014 k( 236) = ( 0.5267820 0.5267820 0.3839360), wk = 0.0034014 k( 237) = ( 0.5277385 0.5277385 0.3976480), wk = 0.0034014 k( 238) = ( 0.5286950 0.5286950 0.4113600), wk = 0.0034014 k( 239) = ( 0.5296515 0.5296515 0.4250720), wk = 0.0034014 k( 240) = ( 0.5306080 0.5306080 0.4387840), wk = 0.0034014 k( 241) = ( 0.5306080 0.5306080 0.4387840), wk = 0.0034014 k( 242) = ( 0.5255067 0.5255067 0.4489866), wk = 0.0034014 k( 243) = ( 0.5204053 0.5204053 0.4591893), wk = 0.0034014 k( 244) = ( 0.5153040 0.5153040 0.4693920), wk = 0.0034014 k( 245) = ( 0.5102027 0.5102027 0.4795947), wk = 0.0034014 k( 246) = ( 0.5051013 0.5051013 0.4897973), wk = 0.0034014 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 248) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 249) = ( 0.5013308 0.0102042 0.0102042), wk = 0.0034014 k( 250) = ( 0.5026616 0.0204084 0.0204084), wk = 0.0034014 k( 251) = ( 0.5039923 0.0306125 0.0306125), wk = 0.0034014 k( 252) = ( 0.5053231 0.0408167 0.0408167), wk = 0.0034014 k( 253) = ( 0.5066539 0.0510209 0.0510209), wk = 0.0034014 k( 254) = ( 0.5079847 0.0612250 0.0612250), wk = 0.0034014 k( 255) = ( 0.5093155 0.0714292 0.0714292), wk = 0.0034014 k( 256) = ( 0.5106463 0.0816334 0.0816334), wk = 0.0034014 k( 257) = ( 0.5119771 0.0918376 0.0918376), wk = 0.0034014 k( 258) = ( 0.5133078 0.1020417 0.1020417), wk = 0.0034014 k( 259) = ( 0.5146386 0.1122459 0.1122459), wk = 0.0034014 k( 260) = ( 0.5159694 0.1224501 0.1224501), wk = 0.0034014 k( 261) = ( 0.5173002 0.1326543 0.1326542), wk = 0.0034014 k( 262) = ( 0.5186310 0.1428584 0.1428584), wk = 0.0034014 k( 263) = ( 0.5199618 0.1530626 0.1530626), wk = 0.0034014 k( 264) = ( 0.5212925 0.1632668 0.1632668), wk = 0.0034014 k( 265) = ( 0.5226233 0.1734709 0.1734710), wk = 0.0034014 k( 266) = ( 0.5239541 0.1836751 0.1836751), wk = 0.0034014 k( 267) = ( 0.5252849 0.1938793 0.1938793), wk = 0.0034014 k( 268) = ( 0.5266157 0.2040835 0.2040835), wk = 0.0034014 k( 269) = ( 0.5279464 0.2142876 0.2142876), wk = 0.0034014 k( 270) = ( 0.5292772 0.2244918 0.2244918), wk = 0.0034014 k( 271) = ( 0.5306080 0.2346960 0.2346960), wk = 0.0034014 k( 272) = ( 0.5319388 0.2449002 0.2449002), wk = 0.0034014 k( 273) = ( 0.5332696 0.2551043 0.2551043), wk = 0.0034014 k( 274) = ( 0.5346004 0.2653085 0.2653085), wk = 0.0034014 k( 275) = ( 0.5359312 0.2755127 0.2755127), wk = 0.0034014 k( 276) = ( 0.5372619 0.2857169 0.2857169), wk = 0.0034014 k( 277) = ( 0.5385927 0.2959210 0.2959210), wk = 0.0034014 k( 278) = ( 0.5399235 0.3061252 0.3061252), wk = 0.0034014 k( 279) = ( 0.5412543 0.3163294 0.3163294), wk = 0.0034014 k( 280) = ( 0.5425851 0.3265335 0.3265335), wk = 0.0034014 k( 281) = ( 0.5439159 0.3367377 0.3367377), wk = 0.0034014 k( 282) = ( 0.5452466 0.3469419 0.3469419), wk = 0.0034014 k( 283) = ( 0.5465774 0.3571461 0.3571461), wk = 0.0034014 k( 284) = ( 0.5479082 0.3673502 0.3673502), wk = 0.0034014 k( 285) = ( 0.5492390 0.3775544 0.3775544), wk = 0.0034014 k( 286) = ( 0.5505698 0.3877586 0.3877586), wk = 0.0034014 k( 287) = ( 0.5519006 0.3979628 0.3979628), wk = 0.0034014 k( 288) = ( 0.5532313 0.4081669 0.4081669), wk = 0.0034014 k( 289) = ( 0.5545621 0.4183711 0.4183711), wk = 0.0034014 k( 290) = ( 0.5558929 0.4285753 0.4285753), wk = 0.0034014 k( 291) = ( 0.5572237 0.4387795 0.4387795), wk = 0.0034014 k( 292) = ( 0.5585545 0.4489836 0.4489836), wk = 0.0034014 k( 293) = ( 0.5598853 0.4591878 0.4591878), wk = 0.0034014 k( 294) = ( 0.5612160 0.4693920 0.4693920), wk = 0.0034014 Dense grid: 56363 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 170, 42) NL pseudopotentials 0.12 Mb ( 85, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1176) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 170, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./KBrO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.8 secs Computing kpt #: 2 total cpu time spent up to now is 43.8 secs Computing kpt #: 3 total cpu time spent up to now is 44.8 secs Computing kpt #: 4 total cpu time spent up to now is 45.7 secs Computing kpt #: 5 total cpu time spent up to now is 46.8 secs Computing kpt #: 6 total cpu time spent up to now is 47.8 secs Computing kpt #: 7 total cpu time spent up to now is 48.9 secs Computing kpt #: 8 total cpu time spent up to now is 50.1 secs Computing kpt #: 9 total cpu time spent up to now is 51.1 secs Computing kpt #: 10 total cpu time spent up to now is 52.7 secs Computing kpt #: 11 total cpu time spent up to now is 53.7 secs Computing kpt #: 12 total cpu time spent up to now is 54.8 secs Computing kpt #: 13 total cpu time spent up to now is 55.9 secs Computing kpt #: 14 total cpu time spent up to now is 56.9 secs Computing kpt #: 15 total cpu time spent up to now is 57.9 secs Computing kpt #: 16 total cpu time spent up to now is 58.9 secs Computing kpt #: 17 total cpu time spent up to now is 59.9 secs Computing kpt #: 18 total cpu time spent up to now is 61.0 secs Computing kpt #: 19 total cpu time spent up to now is 62.0 secs Computing kpt #: 20 total cpu time spent up to now is 63.0 secs Computing kpt #: 21 total cpu time spent up to now is 64.0 secs Computing kpt #: 22 total cpu time spent up to now is 65.0 secs Computing kpt #: 23 total cpu time spent up to now is 66.1 secs Computing kpt #: 24 total cpu time spent up to now is 67.6 secs Computing kpt #: 25 total cpu time spent up to now is 68.7 secs Computing kpt #: 26 total cpu time spent up to now is 69.7 secs Computing kpt #: 27 total cpu time spent up to now is 70.7 secs Computing kpt #: 28 total cpu time spent up to now is 71.8 secs Computing kpt #: 29 total cpu time spent up to now is 72.9 secs Computing kpt #: 30 total cpu time spent up to now is 74.0 secs Computing kpt #: 31 total cpu time spent up to now is 75.1 secs Computing kpt #: 32 total cpu time spent up to now is 76.2 secs Computing kpt #: 33 total cpu time spent up to now is 77.3 secs Computing kpt #: 34 total cpu time spent up to now is 78.4 secs Computing kpt #: 35 total cpu time spent up to now is 79.5 secs Computing kpt #: 36 total cpu time spent up to now is 80.6 secs Computing kpt #: 37 total cpu time spent up to now is 81.7 secs Computing kpt #: 38 total cpu time spent up to now is 82.9 secs Computing kpt #: 39 total cpu time spent up to now is 84.0 secs Computing kpt #: 40 total cpu time spent up to now is 85.8 secs Computing kpt #: 41 total cpu time spent up to now is 87.0 secs Computing kpt #: 42 total cpu time spent up to now is 88.1 secs Computing kpt #: 43 total cpu time spent up to now is 89.4 secs Computing kpt #: 44 total cpu time spent up to now is 90.6 secs Computing kpt #: 45 total cpu time spent up to now is 91.8 secs Computing kpt #: 46 total cpu time spent up to now is 93.0 secs Computing kpt #: 47 total cpu time spent up to now is 94.1 secs Computing kpt #: 48 total cpu time spent up to now is 95.2 secs Computing kpt #: 49 total cpu time spent up to now is 96.3 secs Computing kpt #: 50 total cpu time spent up to now is 97.5 secs Computing kpt #: 51 total cpu time spent up to now is 98.7 secs Computing kpt #: 52 total cpu time spent up to now is 99.9 secs Computing kpt #: 53 total cpu time spent up to now is 101.0 secs Computing kpt #: 54 total cpu time spent up to now is 102.1 secs Computing kpt #: 55 total cpu time spent up to now is 103.3 secs Computing kpt #: 56 total cpu time spent up to now is 104.4 secs Computing kpt #: 57 total cpu time spent up to now is 105.6 secs Computing kpt #: 58 total cpu time spent up to now is 106.7 secs Computing kpt #: 59 total cpu time spent up to now is 107.8 secs Computing kpt #: 60 total cpu time spent up to now is 109.0 secs Computing kpt #: 61 total cpu time spent up to now is 110.3 secs Computing kpt #: 62 total cpu time spent up to now is 111.4 secs Computing kpt #: 63 total cpu time spent up to now is 112.5 secs Computing kpt #: 64 total cpu time spent up to now is 113.7 secs Computing kpt #: 65 total cpu time spent up to now is 114.9 secs Computing kpt #: 66 total cpu time spent up to now is 116.0 secs Computing kpt #: 67 total cpu time spent up to now is 117.2 secs Computing kpt #: 68 total cpu time spent up to now is 118.4 secs Computing kpt #: 69 total cpu time spent up to now is 119.5 secs Computing kpt #: 70 total cpu time spent up to now is 120.8 secs Computing kpt #: 71 total cpu time spent up to now is 121.9 secs Computing kpt #: 72 total cpu time spent up to now is 123.1 secs Computing kpt #: 73 total cpu time spent up to now is 124.2 secs Computing kpt #: 74 total cpu time spent up to now is 125.3 secs Computing kpt #: 75 total cpu time spent up to now is 126.5 secs Computing kpt #: 76 total cpu time spent up to now is 127.6 secs Computing kpt #: 77 total cpu time spent up to now is 128.8 secs Computing kpt #: 78 total cpu time spent up to now is 129.9 secs Computing kpt #: 79 total cpu time spent up to now is 131.0 secs Computing kpt #: 80 total cpu time spent up to now is 132.2 secs Computing kpt #: 81 total cpu time spent up to now is 133.4 secs Computing kpt #: 82 total cpu time spent up to now is 134.7 secs Computing kpt #: 83 total cpu time spent up to now is 135.8 secs Computing kpt #: 84 total cpu time spent up to now is 137.0 secs Computing kpt #: 85 total cpu time spent up to now is 138.1 secs Computing kpt #: 86 total cpu time spent up to now is 139.4 secs Computing kpt #: 87 total cpu time spent up to now is 140.6 secs Computing kpt #: 88 total cpu time spent up to now is 141.7 secs Computing kpt #: 89 total cpu time spent up to now is 142.8 secs Computing kpt #: 90 total cpu time spent up to now is 143.9 secs Computing kpt #: 91 total cpu time spent up to now is 145.2 secs Computing kpt #: 92 total cpu time spent up to now is 146.3 secs Computing kpt #: 93 total cpu time spent up to now is 147.4 secs Computing kpt #: 94 total cpu time spent up to now is 148.5 secs Computing kpt #: 95 total cpu time spent up to now is 149.6 secs Computing kpt #: 96 total cpu time spent up to now is 150.8 secs Computing kpt #: 97 total cpu time spent up to now is 151.9 secs Computing kpt #: 98 total cpu time spent up to now is 153.1 secs Computing kpt #: 99 total cpu time spent up to now is 154.2 secs Computing kpt #: 100 total cpu time spent up to now is 155.3 secs Computing kpt #: 101 total cpu time spent up to now is 156.4 secs Computing kpt #: 102 total cpu time spent up to now is 157.5 secs Computing kpt #: 103 total cpu time spent up to now is 158.7 secs Computing kpt #: 104 total cpu time spent up to now is 159.8 secs Computing kpt #: 105 total cpu time spent up to now is 160.9 secs Computing kpt #: 106 total cpu time spent up to now is 162.0 secs Computing kpt #: 107 total cpu time spent up to now is 163.2 secs Computing kpt #: 108 total cpu time spent up to now is 164.3 secs Computing kpt #: 109 total cpu time spent up to now is 165.5 secs Computing kpt #: 110 total cpu time spent up to now is 166.6 secs Computing kpt #: 111 total cpu time spent up to now is 167.7 secs Computing kpt #: 112 total cpu time spent up to now is 168.9 secs Computing kpt #: 113 total cpu time spent up to now is 170.5 secs Computing kpt #: 114 total cpu time spent up to now is 171.6 secs Computing kpt #: 115 total cpu time spent up to now is 172.7 secs Computing kpt #: 116 total cpu time spent up to now is 173.8 secs Computing kpt #: 117 total cpu time spent up to now is 175.0 secs Computing kpt #: 118 total cpu time spent up to now is 176.5 secs Computing kpt #: 119 total cpu time spent up to now is 177.6 secs Computing kpt #: 120 total cpu time spent up to now is 178.6 secs Computing kpt #: 121 total cpu time spent up to now is 180.2 secs Computing kpt #: 122 total cpu time spent up to now is 181.3 secs Computing kpt #: 123 total cpu time spent up to now is 182.4 secs Computing kpt #: 124 total cpu time spent up to now is 183.4 secs Computing kpt #: 125 total cpu time spent up to now is 184.4 secs Computing kpt #: 126 total cpu time spent up to now is 185.4 secs Computing kpt #: 127 total cpu time spent up to now is 186.4 secs Computing kpt #: 128 total cpu time spent up to now is 187.4 secs Computing kpt #: 129 total cpu time spent up to now is 188.4 secs Computing kpt #: 130 total cpu time spent up to now is 189.3 secs Computing kpt #: 131 total cpu time spent up to now is 190.3 secs Computing kpt #: 132 total cpu time spent up to now is 191.3 secs Computing kpt #: 133 total cpu time spent up to now is 192.2 secs Computing kpt #: 134 total cpu time spent up to now is 193.7 secs Computing kpt #: 135 total cpu time spent up to now is 195.0 secs Computing kpt #: 136 total cpu time spent up to now is 196.0 secs Computing kpt #: 137 total cpu time spent up to now is 197.0 secs Computing kpt #: 138 total cpu time spent up to now is 197.9 secs Computing kpt #: 139 total cpu time spent up to now is 198.9 secs Computing kpt #: 140 total cpu time spent up to now is 200.1 secs Computing kpt #: 141 total cpu time spent up to now is 201.0 secs Computing kpt #: 142 total cpu time spent up to now is 202.0 secs Computing kpt #: 143 total cpu time spent up to now is 202.9 secs Computing kpt #: 144 total cpu time spent up to now is 203.8 secs Computing kpt #: 145 total cpu time spent up to now is 204.8 secs Computing kpt #: 146 total cpu time spent up to now is 205.8 secs Computing kpt #: 147 total cpu time spent up to now is 206.8 secs Computing kpt #: 148 total cpu time spent up to now is 208.2 secs Computing kpt #: 149 total cpu time spent up to now is 209.1 secs Computing kpt #: 150 total cpu time spent up to now is 210.1 secs Computing kpt #: 151 total cpu time spent up to now is 211.2 secs Computing kpt #: 152 total cpu time spent up to now is 212.1 secs Computing kpt #: 153 total cpu time spent up to now is 213.2 secs Computing kpt #: 154 total cpu time spent up to now is 214.2 secs Computing kpt #: 155 total cpu time spent up to now is 215.2 secs Computing kpt #: 156 total cpu time spent up to now is 216.3 secs Computing kpt #: 157 total cpu time spent up to now is 217.3 secs Computing kpt #: 158 total cpu time spent up to now is 218.4 secs Computing kpt #: 159 total cpu time spent up to now is 219.4 secs Computing kpt #: 160 total cpu time spent up to now is 220.4 secs Computing kpt #: 161 total cpu time spent up to now is 221.5 secs Computing kpt #: 162 total cpu time spent up to now is 222.5 secs Computing kpt #: 163 total cpu time spent up to now is 223.6 secs Computing kpt #: 164 total cpu time spent up to now is 224.6 secs Computing kpt #: 165 total cpu time spent up to now is 225.6 secs Computing kpt #: 166 total cpu time spent up to now is 227.1 secs Computing kpt #: 167 total cpu time spent up to now is 228.2 secs Computing kpt #: 168 total cpu time spent up to now is 229.3 secs Computing kpt #: 169 total cpu time spent up to now is 230.5 secs Computing kpt #: 170 total cpu time spent up to now is 231.5 secs Computing kpt #: 171 total cpu time spent up to now is 232.6 secs Computing kpt #: 172 total cpu time spent up to now is 233.7 secs Computing kpt #: 173 total cpu time spent up to now is 234.7 secs Computing kpt #: 174 total cpu time spent up to now is 235.9 secs Computing kpt #: 175 total cpu time spent up to now is 237.0 secs Computing kpt #: 176 total cpu time spent up to now is 238.1 secs Computing kpt #: 177 total cpu time spent up to now is 239.1 secs Computing kpt #: 178 total cpu time spent up to now is 240.8 secs Computing kpt #: 179 total cpu time spent up to now is 242.0 secs Computing kpt #: 180 total cpu time spent up to now is 243.1 secs Computing kpt #: 181 total cpu time spent up to now is 244.2 secs Computing kpt #: 182 total cpu time spent up to now is 245.3 secs Computing kpt #: 183 total cpu time spent up to now is 246.4 secs Computing kpt #: 184 total cpu time spent up to now is 248.1 secs Computing kpt #: 185 total cpu time spent up to now is 249.3 secs Computing kpt #: 186 total cpu time spent up to now is 250.4 secs Computing kpt #: 187 total cpu time spent up to now is 251.7 secs Computing kpt #: 188 total cpu time spent up to now is 253.5 secs Computing kpt #: 189 total cpu time spent up to now is 254.7 secs Computing kpt #: 190 total cpu time spent up to now is 256.0 secs Computing kpt #: 191 total cpu time spent up to now is 257.1 secs Computing kpt #: 192 total cpu time spent up to now is 258.2 secs Computing kpt #: 193 total cpu time spent up to now is 259.4 secs Computing kpt #: 194 total cpu time spent up to now is 260.6 secs Computing kpt #: 195 total cpu time spent up to now is 261.8 secs Computing kpt #: 196 total cpu time spent up to now is 262.9 secs Computing kpt #: 197 total cpu time spent up to now is 264.2 secs Computing kpt #: 198 total cpu time spent up to now is 265.4 secs Computing kpt #: 199 total cpu time spent up to now is 266.7 secs Computing kpt #: 200 total cpu time spent up to now is 267.9 secs Computing kpt #: 201 total cpu time spent up to now is 269.1 secs Computing kpt #: 202 total cpu time spent up to now is 270.3 secs Computing kpt #: 203 total cpu time spent up to now is 271.6 secs Computing kpt #: 204 total cpu time spent up to now is 272.8 secs Computing kpt #: 205 total cpu time spent up to now is 274.1 secs Computing kpt #: 206 total cpu time spent up to now is 275.3 secs Computing kpt #: 207 total cpu time spent up to now is 276.5 secs Computing kpt #: 208 total cpu time spent up to now is 278.2 secs Computing kpt #: 209 total cpu time spent up to now is 279.5 secs Computing kpt #: 210 total cpu time spent up to now is 280.8 secs Computing kpt #: 211 total cpu time spent up to now is 282.1 secs Computing kpt #: 212 total cpu time spent up to now is 283.3 secs Computing kpt #: 213 total cpu time spent up to now is 284.6 secs Computing kpt #: 214 total cpu time spent up to now is 285.9 secs Computing kpt #: 215 total cpu time spent up to now is 287.1 secs Computing kpt #: 216 total cpu time spent up to now is 288.3 secs Computing kpt #: 217 total cpu time spent up to now is 289.6 secs Computing kpt #: 218 total cpu time spent up to now is 290.9 secs Computing kpt #: 219 total cpu time spent up to now is 292.2 secs Computing kpt #: 220 total cpu time spent up to now is 293.4 secs Computing kpt #: 221 total cpu time spent up to now is 294.7 secs Computing kpt #: 222 total cpu time spent up to now is 296.0 secs Computing kpt #: 223 total cpu time spent up to now is 297.2 secs Computing kpt #: 224 total cpu time spent up to now is 298.4 secs Computing kpt #: 225 total cpu time spent up to now is 299.9 secs Computing kpt #: 226 total cpu time spent up to now is 301.5 secs Computing kpt #: 227 total cpu time spent up to now is 302.7 secs Computing kpt #: 228 total cpu time spent up to now is 303.9 secs Computing kpt #: 229 total cpu time spent up to now is 305.1 secs Computing kpt #: 230 total cpu time spent up to now is 306.2 secs Computing kpt #: 231 total cpu time spent up to now is 307.4 secs Computing kpt #: 232 total cpu time spent up to now is 308.6 secs Computing kpt #: 233 total cpu time spent up to now is 309.8 secs Computing kpt #: 234 total cpu time spent up to now is 310.9 secs Computing kpt #: 235 total cpu time spent up to now is 312.0 secs Computing kpt #: 236 total cpu time spent up to now is 313.2 secs Computing kpt #: 237 total cpu time spent up to now is 314.4 secs Computing kpt #: 238 total cpu time spent up to now is 315.5 secs Computing kpt #: 239 total cpu time spent up to now is 316.7 secs Computing kpt #: 240 total cpu time spent up to now is 317.8 secs Computing kpt #: 241 total cpu time spent up to now is 318.9 secs Computing kpt #: 242 total cpu time spent up to now is 320.1 secs Computing kpt #: 243 total cpu time spent up to now is 321.2 secs Computing kpt #: 244 total cpu time spent up to now is 322.3 secs Computing kpt #: 245 total cpu time spent up to now is 323.4 secs Computing kpt #: 246 total cpu time spent up to now is 324.4 secs Computing kpt #: 247 total cpu time spent up to now is 325.6 secs Computing kpt #: 248 total cpu time spent up to now is 326.6 secs Computing kpt #: 249 total cpu time spent up to now is 327.7 secs Computing kpt #: 250 total cpu time spent up to now is 328.9 secs Computing kpt #: 251 total cpu time spent up to now is 330.0 secs Computing kpt #: 252 total cpu time spent up to now is 331.1 secs Computing kpt #: 253 total cpu time spent up to now is 332.2 secs Computing kpt #: 254 total cpu time spent up to now is 333.4 secs Computing kpt #: 255 total cpu time spent up to now is 334.5 secs Computing kpt #: 256 total cpu time spent up to now is 335.6 secs Computing kpt #: 257 total cpu time spent up to now is 336.8 secs Computing kpt #: 258 total cpu time spent up to now is 338.0 secs Computing kpt #: 259 total cpu time spent up to now is 339.1 secs Computing kpt #: 260 total cpu time spent up to now is 340.3 secs Computing kpt #: 261 total cpu time spent up to now is 341.4 secs Computing kpt #: 262 total cpu time spent up to now is 342.5 secs Computing kpt #: 263 total cpu time spent up to now is 343.6 secs Computing kpt #: 264 total cpu time spent up to now is 344.8 secs Computing kpt #: 265 total cpu time spent up to now is 345.9 secs Computing kpt #: 266 total cpu time spent up to now is 347.0 secs Computing kpt #: 267 total cpu time spent up to now is 348.2 secs Computing kpt #: 268 total cpu time spent up to now is 349.4 secs Computing kpt #: 269 total cpu time spent up to now is 350.5 secs Computing kpt #: 270 total cpu time spent up to now is 351.7 secs Computing kpt #: 271 total cpu time spent up to now is 352.8 secs Computing kpt #: 272 total cpu time spent up to now is 353.9 secs Computing kpt #: 273 total cpu time spent up to now is 355.1 secs Computing kpt #: 274 total cpu time spent up to now is 356.7 secs Computing kpt #: 275 total cpu time spent up to now is 357.8 secs Computing kpt #: 276 total cpu time spent up to now is 358.9 secs Computing kpt #: 277 total cpu time spent up to now is 360.0 secs Computing kpt #: 278 total cpu time spent up to now is 361.7 secs Computing kpt #: 279 total cpu time spent up to now is 362.9 secs Computing kpt #: 280 total cpu time spent up to now is 364.0 secs Computing kpt #: 281 total cpu time spent up to now is 365.1 secs Computing kpt #: 282 total cpu time spent up to now is 366.2 secs Computing kpt #: 283 total cpu time spent up to now is 367.5 secs Computing kpt #: 284 total cpu time spent up to now is 368.7 secs Computing kpt #: 285 total cpu time spent up to now is 369.8 secs Computing kpt #: 286 total cpu time spent up to now is 370.9 secs Computing kpt #: 287 total cpu time spent up to now is 372.1 secs Computing kpt #: 288 total cpu time spent up to now is 373.2 secs Computing kpt #: 289 total cpu time spent up to now is 374.4 secs Computing kpt #: 290 total cpu time spent up to now is 375.5 secs Computing kpt #: 291 total cpu time spent up to now is 376.6 secs Computing kpt #: 292 total cpu time spent up to now is 377.8 secs Computing kpt #: 293 total cpu time spent up to now is 379.5 secs Computing kpt #: 294 total cpu time spent up to now is 380.6 secs ethr = 2.94E-11, avg # of iterations = 35.4 total cpu time spent up to now is 380.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3425 PWs) bands (ev): -24.1456 -24.1456 -18.6694 -18.6694 -14.4741 -14.4741 -14.4277 -14.4277 -8.0342 -8.0342 -7.7135 -7.7135 -7.5257 -7.5257 -7.3855 -7.3855 -3.1266 -3.1266 -2.9409 -2.9409 -2.5742 -2.5742 1.6768 1.6768 1.6769 1.6769 1.8872 1.8872 1.9065 1.9065 2.5368 2.5368 2.5938 2.5938 7.7557 7.7557 9.6869 9.6869 9.8216 9.8216 10.0080 10.0080 k = 0.0139-0.0010-0.0009 ( 3428 PWs) bands (ev): -24.1456 -24.1456 -18.6692 -18.6692 -14.4744 -14.4741 -14.4278 -14.4278 -8.0384 -8.0307 -7.7212 -7.7061 -7.5257 -7.5257 -7.3894 -7.3819 -3.1368 -3.1166 -2.9413 -2.9412 -2.5823 -2.5610 1.6761 1.6762 1.6767 1.6768 1.8859 1.8872 1.9057 1.9059 2.5368 2.5389 2.5934 2.5936 7.7562 7.7572 9.6803 9.6947 9.8130 9.8294 10.0073 10.0076 k = 0.0278-0.0019-0.0018 ( 3429 PWs) bands (ev): -24.1456 -24.1456 -18.6688 -18.6688 -14.4750 -14.4745 -14.4283 -14.4283 -8.0431 -8.0278 -7.7290 -7.6990 -7.5260 -7.5259 -7.3935 -7.3785 -3.1470 -3.1071 -2.9427 -2.9420 -2.5852 -2.5433 1.6747 1.6748 1.6759 1.6760 1.8832 1.8859 1.9038 1.9040 2.5390 2.5431 2.5923 2.5928 7.7588 7.7609 9.6746 9.7040 9.8032 9.8369 10.0055 10.0061 k = 0.0417-0.0029-0.0027 ( 3431 PWs) bands (ev): -24.1455 -24.1455 -18.6682 -18.6681 -14.4759 -14.4751 -14.4290 -14.4290 -8.0484 -8.0256 -7.7369 -7.6923 -7.5264 -7.5262 -7.3977 -7.3755 -3.1570 -3.0980 -2.9453 -2.9429 -2.5824 -2.5218 1.6724 1.6726 1.6742 1.6744 1.8788 1.8830 1.9012 1.9014 2.5433 2.5493 2.5905 2.5913 7.7635 7.7666 9.6692 9.7150 9.7919 9.8446 10.0026 10.0040 k = 0.0556-0.0039-0.0036 ( 3428 PWs) bands (ev): -24.1455 -24.1455 -18.6672 -18.6671 -14.4772 -14.4761 -14.4299 -14.4299 -8.0541 -8.0243 -7.7448 -7.6861 -7.5270 -7.5266 -7.4020 -7.3729 -3.1667 -3.0896 -2.9489 -2.9438 -2.5740 -2.4967 1.6691 1.6695 1.6717 1.6721 1.8728 1.8785 1.8983 1.8989 2.5493 2.5572 2.5881 2.5891 7.7701 7.7743 9.6634 9.7275 9.7789 9.8529 9.9989 10.0015 k = 0.0694-0.0049-0.0045 ( 3428 PWs) bands (ev): -24.1453 -24.1453 -18.6660 -18.6658 -14.4788 -14.4775 -14.4310 -14.4309 -8.0603 -8.0238 -7.7525 -7.6804 -7.5277 -7.5271 -7.4062 -7.3705 -3.1759 -3.0820 -2.9533 -2.9445 -2.5603 -2.4687 1.6646 1.6653 1.6683 1.6688 1.8656 1.8725 1.8955 1.8965 2.5570 2.5665 2.5851 2.5864 7.7786 7.7840 9.6564 9.7392 9.7662 9.8623 9.9947 9.9991 k = 0.0833-0.0058-0.0055 ( 3424 PWs) bands (ev): -24.1452 -24.1452 -18.6645 -18.6643 -14.4809 -14.4793 -14.4323 -14.4321 -8.0669 -8.0243 -7.7599 -7.6753 -7.5287 -7.5277 -7.4103 -7.3685 -3.1844 -3.0751 -2.9583 -2.9448 -2.5417 -2.4381 1.6585 1.6597 1.6640 1.6648 1.8579 1.8655 1.8929 1.8941 2.5659 2.5770 2.5817 2.5832 7.7890 7.7954 9.6473 9.7355 9.7678 9.8731 9.9906 9.9972 k = 0.0972-0.0068-0.0064 ( 3422 PWs) bands (ev): -24.1451 -24.1451 -18.6628 -18.6625 -14.4835 -14.4816 -14.4335 -14.4333 -8.0739 -8.0258 -7.7669 -7.6709 -7.5300 -7.5284 -7.4141 -7.3668 -3.1921 -3.0693 -2.9634 -2.9447 -2.5186 -2.4053 1.6504 1.6522 1.6591 1.6601 1.8505 1.8585 1.8903 1.8916 2.5745 2.5771 2.5809 2.5889 7.8009 7.8085 9.6353 9.7156 9.7843 9.8857 9.9872 9.9963 k = 0.1111-0.0078-0.0073 ( 3424 PWs) bands (ev): -24.1449 -24.1449 -18.6608 -18.6606 -14.4866 -14.4845 -14.4348 -14.4345 -8.0813 -8.0284 -7.7734 -7.6672 -7.5315 -7.5291 -7.4175 -7.3654 -3.1990 -3.0646 -2.9681 -2.9442 -2.4916 -2.3706 1.6400 1.6425 1.6537 1.6547 1.8441 1.8521 1.8877 1.8891 2.5724 2.5734 2.5886 2.6012 7.8144 7.8231 9.6196 9.6902 9.8044 9.8997 9.9855 9.9970 k = 0.1250-0.0087-0.0082 ( 3426 PWs) bands (ev): -24.1447 -24.1447 -18.6587 -18.6584 -14.4903 -14.4879 -14.4360 -14.4356 -8.0891 -8.0322 -7.7793 -7.6643 -7.5332 -7.5299 -7.4204 -7.3643 -3.2050 -3.0611 -2.9719 -2.9433 -2.4612 -2.3345 1.6272 1.6305 1.6476 1.6488 1.8391 1.8470 1.8851 1.8864 2.5671 2.5686 2.6001 2.6140 7.8292 7.8390 9.5999 9.6608 9.8261 9.9144 9.9869 10.0000 k = 0.1389-0.0097-0.0091 ( 3424 PWs) bands (ev): -24.1445 -24.1445 -18.6563 -18.6560 -14.4944 -14.4918 -14.4370 -14.4366 -8.0972 -8.0371 -7.7846 -7.6621 -7.5351 -7.5308 -7.4228 -7.3634 -3.2101 -3.0590 -2.9745 -2.9419 -2.4280 -2.2971 1.6121 1.6162 1.6411 1.6423 1.8359 1.8434 1.8823 1.8836 2.5614 2.5631 2.6123 2.6272 7.8451 7.8561 9.5758 9.6278 9.8482 9.9275 9.9939 10.0060 k = 0.1528-0.0107-0.0100 ( 3432 PWs) bands (ev): -24.1443 -24.1443 -18.6537 -18.6534 -14.4991 -14.4963 -14.4379 -14.4374 -8.1056 -8.0432 -7.7890 -7.6608 -7.5371 -7.5318 -7.4246 -7.3627 -3.2141 -3.0583 -2.9756 -2.9402 -2.3926 -2.2587 1.5948 1.5997 1.6341 1.6353 1.8345 1.8416 1.8794 1.8808 2.5552 2.5571 2.6249 2.6406 7.8619 7.8741 9.5473 9.5913 9.8696 9.9369 10.0090 10.0163 k = 0.1667-0.0117-0.0109 ( 3428 PWs) bands (ev): -24.1440 -24.1440 -18.6510 -18.6506 -14.5043 -14.5013 -14.4387 -14.4381 -8.1142 -8.0504 -7.7927 -7.6604 -7.5392 -7.5328 -7.4257 -7.3622 -3.2172 -3.0590 -2.9752 -2.9380 -2.3552 -2.2197 1.5758 1.5815 1.6266 1.6279 1.8349 1.8415 1.8764 1.8778 2.5486 2.5507 2.6377 2.6541 7.8794 7.8929 9.5146 9.5517 9.8889 9.9423 10.0321 10.0323 k = 0.1806-0.0126-0.0118 ( 3431 PWs) bands (ev): -24.1438 -24.1438 -18.6481 -18.6477 -14.5099 -14.5068 -14.4392 -14.4387 -8.1231 -8.0587 -7.7956 -7.6608 -7.5413 -7.5338 -7.4263 -7.3618 -3.2194 -3.0607 -2.9734 -2.9356 -2.3164 -2.1804 1.5555 1.5618 1.6188 1.6201 1.8368 1.8430 1.8733 1.8747 2.5417 2.5439 2.6507 2.6676 7.8973 7.9121 9.4779 9.5092 9.9049 9.9456 10.0545 10.0618 k = 0.1944-0.0136-0.0127 ( 3429 PWs) bands (ev): -24.1435 -24.1435 -18.6451 -18.6447 -14.5159 -14.5127 -14.4397 -14.4391 -8.1322 -8.0679 -7.7977 -7.6620 -7.5434 -7.5349 -7.4262 -7.3615 -3.2206 -3.0633 -2.9704 -2.9328 -2.2765 -2.1409 1.5343 1.5411 1.6106 1.6119 1.8401 1.8459 1.8702 1.8716 2.5344 2.5367 2.6638 2.6811 7.9154 7.9315 9.4378 9.4642 9.9175 9.9479 10.0834 10.0961 k = 0.2083-0.0146-0.0136 ( 3423 PWs) bands (ev): -24.1433 -24.1433 -18.6419 -18.6415 -14.5222 -14.5189 -14.4400 -14.4394 -8.1414 -8.0780 -7.7991 -7.6640 -7.5452 -7.5359 -7.4256 -7.3614 -3.2210 -3.0663 -2.9666 -2.9298 -2.2359 -2.1015 1.5125 1.5198 1.6022 1.6034 1.8446 1.8500 1.8670 1.8685 2.5269 2.5293 2.6769 2.6946 7.9335 7.9509 9.3947 9.4171 9.9273 9.9501 10.1182 10.1343 k = 0.2222-0.0155-0.0146 ( 3427 PWs) bands (ev): -24.1430 -24.1430 -18.6387 -18.6383 -14.5288 -14.5255 -14.4402 -14.4396 -8.1507 -8.0887 -7.7999 -7.6667 -7.5469 -7.5371 -7.4245 -7.3613 -3.2205 -3.0695 -2.9621 -2.9266 -2.1950 -2.0626 1.4906 1.4981 1.5935 1.5948 1.8499 1.8550 1.8639 1.8656 2.5192 2.5217 2.6900 2.7079 7.9511 7.9700 9.3490 9.3682 9.9349 9.9523 10.1579 10.1757 k = 0.2361-0.0165-0.0155 ( 3422 PWs) bands (ev): -24.1427 -24.1427 -18.6354 -18.6350 -14.5356 -14.5322 -14.4402 -14.4397 -8.1600 -8.1000 -7.8001 -7.6700 -7.5484 -7.5382 -7.4230 -7.3613 -3.2193 -3.0728 -2.9572 -2.9232 -2.1540 -2.0243 1.4687 1.4764 1.5847 1.5860 1.8554 1.8594 1.8623 1.8632 2.5114 2.5139 2.7032 2.7212 7.9681 7.9884 9.3014 9.3180 9.9412 9.9547 10.2015 10.2201 k = 0.2500-0.0175-0.0164 ( 3422 PWs) bands (ev): -24.1424 -24.1424 -18.6321 -18.6317 -14.5425 -14.5391 -14.4402 -14.4397 -8.1694 -8.1117 -7.7998 -7.6739 -7.5497 -7.5393 -7.4211 -7.3614 -3.2174 -3.0761 -2.9520 -2.9197 -2.1133 -1.9869 1.4471 1.4550 1.5758 1.5770 1.8572 1.8573 1.8651 1.8680 2.5035 2.5060 2.7163 2.7344 7.9842 8.0059 9.2524 9.2671 9.9466 9.9572 10.2484 10.2670 k = 0.2639-0.0185-0.0173 ( 3416 PWs) bands (ev): -24.1421 -24.1421 -18.6288 -18.6283 -14.5494 -14.5461 -14.4402 -14.4397 -8.1787 -8.1236 -7.7990 -7.6781 -7.5508 -7.5404 -7.4190 -7.3615 -3.2149 -3.0793 -2.9466 -2.9161 -2.0732 -1.9507 1.4261 1.4340 1.5669 1.5681 1.8542 1.8550 1.8718 1.8751 2.4956 2.4981 2.7295 2.7475 7.9990 8.0222 9.2026 9.2161 9.9514 9.9598 10.2980 10.3163 k = 0.2778-0.0194-0.0182 ( 3413 PWs) bands (ev): -24.1419 -24.1419 -18.6255 -18.6250 -14.5564 -14.5531 -14.4401 -14.4396 -8.1878 -8.1357 -7.7979 -7.6826 -7.5518 -7.5415 -7.4166 -7.3617 -3.2117 -3.0824 -2.9411 -2.9124 -2.0339 -1.9158 1.4058 1.4137 1.5580 1.5592 1.8512 1.8522 1.8794 1.8827 2.4877 2.4902 2.7426 2.7605 8.0124 8.0370 9.1526 9.1653 9.9558 9.9626 10.3498 10.3675 k = 0.2917-0.0204-0.0191 ( 3417 PWs) bands (ev): -24.1416 -24.1416 -18.6222 -18.6218 -14.5633 -14.5601 -14.4399 -14.4395 -8.1967 -8.1477 -7.7965 -7.6874 -7.5525 -7.5426 -7.4140 -7.3620 -3.2081 -3.0854 -2.9356 -2.9088 -1.9957 -1.8825 1.3864 1.3942 1.5493 1.5504 1.8484 1.8494 1.8874 1.8905 2.4800 2.4824 2.7558 2.7734 8.0241 8.0500 9.1032 9.1156 9.9599 9.9654 10.4033 10.4202 k = 0.3056-0.0214-0.0200 ( 3419 PWs) bands (ev): -24.1413 -24.1413 -18.6190 -18.6186 -14.5700 -14.5669 -14.4397 -14.4393 -8.2054 -8.1596 -7.7947 -7.6923 -7.5532 -7.5437 -7.4113 -7.3623 -3.2040 -3.0882 -2.9302 -2.9052 -1.9588 -1.8510 1.3679 1.3755 1.5407 1.5418 1.8456 1.8467 1.8956 1.8984 2.4724 2.4747 2.7689 2.7861 8.0337 8.0609 9.0550 9.0673 9.9637 9.9683 10.4582 10.4742 k = 0.3194-0.0223-0.0209 ( 3425 PWs) bands (ev): -24.1411 -24.1411 -18.6159 -18.6155 -14.5766 -14.5736 -14.4395 -14.4392 -8.2137 -8.1713 -7.7927 -7.6973 -7.5537 -7.5448 -7.4085 -7.3627 -3.1996 -3.0910 -2.9248 -2.9017 -1.9234 -1.8214 1.3506 1.3580 1.5324 1.5334 1.8430 1.8441 1.9038 1.9064 2.4650 2.4673 2.7819 2.7987 8.0412 8.0695 9.0087 9.0212 9.9673 9.9711 10.5139 10.5290 k = 0.3333-0.0233-0.0218 ( 3420 PWs) bands (ev): -24.1408 -24.1408 -18.6129 -18.6125 -14.5829 -14.5801 -14.4393 -14.4390 -8.2216 -8.1825 -7.7905 -7.7023 -7.5541 -7.5458 -7.4056 -7.3631 -3.1948 -3.0937 -2.9196 -2.8984 -1.8896 -1.7939 1.3344 1.3415 1.5244 1.5253 1.8406 1.8416 1.9119 1.9143 2.4579 2.4601 2.7948 2.8110 8.0465 8.0755 8.9651 8.9779 9.9707 9.9738 10.5699 10.5841 k = 0.3472-0.0243-0.0227 ( 3415 PWs) bands (ev): -24.1406 -24.1406 -18.6100 -18.6096 -14.5889 -14.5863 -14.4391 -14.4388 -8.2291 -8.1934 -7.7882 -7.7072 -7.5545 -7.5467 -7.4027 -7.3636 -3.1898 -3.0964 -2.9146 -2.8952 -1.8577 -1.7686 1.3195 1.3262 1.5167 1.5176 1.8383 1.8393 1.9197 1.9220 2.4511 2.4532 2.8075 2.8230 8.0494 8.0788 8.9245 8.9376 9.9739 9.9765 10.6258 10.6390 k = 0.3611-0.0253-0.0237 ( 3420 PWs) bands (ev): -24.1404 -24.1404 -18.6073 -18.6070 -14.5946 -14.5921 -14.4389 -14.4386 -8.2360 -8.2036 -7.7856 -7.7121 -7.5547 -7.5476 -7.3998 -7.3642 -3.1846 -3.0990 -2.9098 -2.8922 -1.8278 -1.7457 1.3058 1.3121 1.5095 1.5104 1.8362 1.8371 1.9273 1.9293 2.4447 2.4467 2.8199 2.8345 8.0500 8.0795 8.8876 8.9009 9.9768 9.9791 10.6809 10.6931 k = 0.3750-0.0262-0.0246 ( 3426 PWs) bands (ev): -24.1402 -24.1402 -18.6048 -18.6045 -14.5998 -14.5976 -14.4386 -14.4384 -8.2423 -8.2133 -7.7830 -7.7169 -7.5549 -7.5485 -7.3970 -7.3648 -3.1793 -3.1018 -2.9052 -2.8895 -1.8000 -1.7252 1.2935 1.2992 1.5029 1.5036 1.8343 1.8352 1.9345 1.9363 2.4388 2.4406 2.8319 2.8455 8.0486 8.0775 8.8547 8.8681 9.9795 9.9814 10.7345 10.7457 k = 0.3889-0.0272-0.0255 ( 3432 PWs) bands (ev): -24.1400 -24.1400 -18.6025 -18.6022 -14.6046 -14.6026 -14.4384 -14.4382 -8.2480 -8.2223 -7.7802 -7.7215 -7.5550 -7.5494 -7.3942 -7.3656 -3.1739 -3.1046 -2.9010 -2.8870 -1.7744 -1.7072 1.2824 1.2877 1.4967 1.4974 1.8326 1.8334 1.9411 1.9427 2.4334 2.4350 2.8433 2.8559 8.0454 8.0731 8.8261 8.8392 9.9820 9.9836 10.7859 10.7961 k = 0.4028-0.0282-0.0264 ( 3428 PWs) bands (ev): -24.1398 -24.1398 -18.6004 -18.6001 -14.6090 -14.6072 -14.4382 -14.4380 -8.2529 -8.2306 -7.7773 -7.7261 -7.5551 -7.5501 -7.3915 -7.3664 -3.1684 -3.1075 -2.8971 -2.8849 -1.7511 -1.6917 1.2727 1.2774 1.4912 1.4918 1.8311 1.8318 1.9472 1.9486 2.4285 2.4299 2.8541 2.8654 8.0410 8.0668 8.8019 8.8143 9.9843 9.9856 10.8344 10.8434 k = 0.4167-0.0291-0.0273 ( 3428 PWs) bands (ev): -24.1396 -24.1396 -18.5985 -18.5983 -14.6128 -14.6112 -14.4380 -14.4379 -8.2571 -8.2380 -7.7743 -7.7305 -7.5551 -7.5508 -7.3889 -7.3674 -3.1630 -3.1106 -2.8935 -2.8831 -1.7302 -1.6789 1.2644 1.2685 1.4863 1.4868 1.8298 1.8304 1.9526 1.9538 2.4241 2.4254 2.8639 2.8739 8.0357 8.0592 8.7819 8.7933 9.9863 9.9874 10.8790 10.8870 k = 0.4306-0.0301-0.0282 ( 3428 PWs) bands (ev): -24.1395 -24.1395 -18.5969 -18.5967 -14.6160 -14.6147 -14.4379 -14.4377 -8.2604 -8.2446 -7.7713 -7.7348 -7.5550 -7.5515 -7.3864 -7.3684 -3.1577 -3.1138 -2.8903 -2.8817 -1.7118 -1.6687 1.2574 1.2609 1.4821 1.4825 1.8287 1.8292 1.9572 1.9582 2.4204 2.4215 2.8728 2.8812 8.0302 8.0507 8.7659 8.7760 9.9880 9.9889 10.9190 10.9257 k = 0.4444-0.0311-0.0291 ( 3426 PWs) bands (ev): -24.1394 -24.1394 -18.5956 -18.5954 -14.6187 -14.6176 -14.4377 -14.4376 -8.2630 -8.2503 -7.7681 -7.7390 -7.5549 -7.5521 -7.3840 -7.3696 -3.1525 -3.1173 -2.8875 -2.8806 -1.6958 -1.6611 1.2518 1.2546 1.4786 1.4790 1.8278 1.8283 1.9612 1.9620 2.4174 2.4183 2.8804 2.8873 8.0252 8.0422 8.7537 8.7621 9.9894 9.9901 10.9534 10.9589 k = 0.4583-0.0320-0.0300 ( 3430 PWs) bands (ev): -24.1393 -24.1393 -18.5946 -18.5944 -14.6208 -14.6200 -14.4376 -14.4376 -8.2646 -8.2552 -7.7648 -7.7430 -7.5547 -7.5526 -7.3817 -7.3710 -3.1474 -3.1209 -2.8851 -2.8800 -1.6823 -1.6562 1.2475 1.2496 1.4759 1.4761 1.8272 1.8275 1.9643 1.9649 2.4150 2.4157 2.8867 2.8920 8.0212 8.0343 8.7449 8.7514 9.9906 9.9911 10.9814 10.9856 k = 0.4722-0.0330-0.0309 ( 3422 PWs) bands (ev): -24.1393 -24.1393 -18.5938 -18.5937 -14.6223 -14.6217 -14.4375 -14.4375 -8.2654 -8.2591 -7.7614 -7.7469 -7.5545 -7.5531 -7.3796 -7.3724 -3.1424 -3.1248 -2.8832 -2.8797 -1.6715 -1.6540 1.2445 1.2460 1.4739 1.4741 1.8267 1.8269 1.9665 1.9669 2.4133 2.4138 2.8916 2.8952 8.0186 8.0275 8.7392 8.7436 9.9914 9.9918 11.0022 11.0051 k = 0.4861-0.0340-0.0318 ( 3422 PWs) bands (ev): -24.1392 -24.1392 -18.5933 -18.5933 -14.6231 -14.6228 -14.4375 -14.4375 -8.2652 -8.2621 -7.7579 -7.7507 -7.5542 -7.5535 -7.3776 -7.3740 -3.1377 -3.1289 -2.8817 -2.8799 -1.6632 -1.6544 1.2429 1.2436 1.4728 1.4729 1.8264 1.8266 1.9679 1.9681 2.4124 2.4126 2.8950 2.8968 8.0178 8.0223 8.7363 8.7385 9.9920 9.9922 11.0153 11.0167 k = 0.5000-0.0350-0.0328 ( 3430 PWs) bands (ev): -24.1392 -24.1392 -18.5931 -18.5931 -14.6233 -14.6233 -14.4375 -14.4375 -8.2641 -8.2641 -7.7544 -7.7544 -7.5539 -7.5539 -7.3757 -7.3757 -3.1332 -3.1332 -2.8806 -2.8806 -1.6575 -1.6575 1.2426 1.2426 1.4724 1.4724 1.8264 1.8264 1.9685 1.9685 2.4121 2.4121 2.8967 2.8967 8.0190 8.0190 8.7361 8.7361 9.9922 9.9922 11.0202 11.0202 k = 0.5000-0.0350-0.0328 ( 3430 PWs) bands (ev): -24.1392 -24.1392 -18.5931 -18.5931 -14.6233 -14.6233 -14.4375 -14.4375 -8.2641 -8.2641 -7.7544 -7.7544 -7.5539 -7.5539 -7.3757 -7.3757 -3.1332 -3.1332 -2.8806 -2.8806 -1.6575 -1.6575 1.2426 1.2426 1.4724 1.4724 1.8264 1.8264 1.9685 1.9685 2.4121 2.4121 2.8967 2.8967 8.0190 8.0190 8.7361 8.7361 9.9922 9.9922 11.0202 11.0202 k = 0.5000-0.0254-0.0430 ( 3422 PWs) bands (ev): -24.1392 -24.1392 -18.5930 -18.5930 -14.6238 -14.6227 -14.4383 -14.4372 -8.2641 -8.2640 -7.7552 -7.7539 -7.5545 -7.5534 -7.3768 -7.3758 -3.1528 -3.1145 -2.8981 -2.8586 -1.6600 -1.6548 1.2388 1.2407 1.4732 1.4750 1.8251 1.8262 1.9689 1.9699 2.4120 2.4128 2.8967 2.8983 8.0177 8.0190 8.7350 8.7376 9.9876 9.9920 11.0206 11.0219 k = 0.5000-0.0158-0.0532 ( 3432 PWs) bands (ev): -24.1392 -24.1392 -18.5926 -18.5925 -14.6245 -14.6223 -14.4398 -14.4374 -8.2639 -8.2637 -7.7562 -7.7537 -7.5552 -7.5530 -7.3789 -7.3771 -3.1724 -3.0985 -2.9094 -2.8333 -1.6623 -1.6519 1.2298 1.2333 1.4769 1.4804 1.8225 1.8245 1.9709 1.9730 2.4124 2.4142 2.8983 2.9015 8.0151 8.0177 8.7341 8.7394 9.9781 9.9869 11.0230 11.0256 k = 0.5000-0.0063-0.0634 ( 3436 PWs) bands (ev): -24.1391 -24.1391 -18.5918 -18.5917 -14.6252 -14.6219 -14.4419 -14.4383 -8.2636 -8.2633 -7.7576 -7.7539 -7.5560 -7.5528 -7.3822 -7.3794 -3.1910 -3.0872 -2.9127 -2.8055 -1.6645 -1.6489 1.2165 1.2213 1.4828 1.4876 1.8188 1.8218 1.9745 1.9776 2.4135 2.4161 2.9014 2.9062 8.0111 8.0150 8.7336 8.7415 9.9640 9.9771 11.0276 11.0315 k = 0.5000 0.0033-0.0736 ( 3434 PWs) bands (ev): -24.1391 -24.1391 -18.5907 -18.5905 -14.6259 -14.6216 -14.4445 -14.4398 -8.2631 -8.2628 -7.7593 -7.7543 -7.5569 -7.5526 -7.3866 -7.3828 -3.2084 -3.0818 -2.9066 -2.7755 -1.6665 -1.6457 1.1999 1.2057 1.4895 1.4954 1.8147 1.8186 1.9795 1.9835 2.4153 2.4187 2.9061 2.9125 8.0058 8.0110 8.7333 8.7438 9.9452 9.9626 11.0342 11.0393 k = 0.5000 0.0128-0.0838 ( 3428 PWs) bands (ev): -24.1390 -24.1390 -18.5893 -18.5891 -14.6267 -14.6213 -14.4477 -14.4418 -8.2627 -8.2622 -7.7613 -7.7550 -7.5579 -7.5525 -7.3919 -7.3871 -3.2240 -3.0820 -2.8915 -2.7440 -1.6684 -1.6424 1.1809 1.1874 1.4958 1.5025 1.8108 1.8154 1.9855 1.9906 2.4178 2.4219 2.9123 2.9202 7.9991 8.0057 8.7331 8.7462 9.9220 9.9435 11.0428 11.0491 k = 0.5000 0.0224-0.0940 ( 3426 PWs) bands (ev): -24.1389 -24.1389 -18.5876 -18.5873 -14.6276 -14.6210 -14.4514 -14.4443 -8.2623 -8.2617 -7.7636 -7.7561 -7.5590 -7.5526 -7.3982 -7.3924 -3.2377 -3.0857 -2.8696 -2.7111 -1.6701 -1.6389 1.1603 1.1673 1.5007 1.5081 1.8077 1.8128 1.9925 1.9986 2.4210 2.4259 2.9198 2.9291 7.9910 7.9990 8.7330 8.7485 9.8945 9.9200 11.0534 11.0608 k = 0.5000 0.0320-0.1042 ( 3432 PWs) bands (ev): -24.1388 -24.1388 -18.5857 -18.5853 -14.6285 -14.6209 -14.4556 -14.4473 -8.2622 -8.2614 -7.7663 -7.7574 -7.5601 -7.5527 -7.4053 -7.3984 -3.2493 -3.0909 -2.8429 -2.6772 -1.6717 -1.6353 1.1387 1.1461 1.5031 1.5110 1.8060 1.8116 2.0004 2.0074 2.4249 2.4305 2.9286 2.9394 7.9815 7.9909 8.7327 8.7505 9.8628 9.8922 11.0658 11.0743 k = 0.5000 0.0415-0.1144 ( 3436 PWs) bands (ev): -24.1387 -24.1387 -18.5834 -18.5830 -14.6295 -14.6208 -14.4603 -14.4509 -8.2623 -8.2613 -7.7692 -7.7591 -7.5614 -7.5530 -7.4131 -7.4050 -3.2586 -3.0961 -2.8130 -2.6425 -1.6732 -1.6316 1.1165 1.1241 1.5024 1.5108 1.8063 1.8122 2.0089 2.0169 2.4297 2.4359 2.9386 2.9507 7.9705 7.9813 8.7320 8.7521 9.8272 9.8603 11.0801 11.0895 k = 0.5000 0.0511-0.1246 ( 3432 PWs) bands (ev): -24.1385 -24.1385 -18.5808 -18.5804 -14.6305 -14.6207 -14.4654 -14.4548 -8.2628 -8.2616 -7.7724 -7.7611 -7.5627 -7.5534 -7.4215 -7.4122 -3.2655 -3.1004 -2.7811 -2.6072 -1.6746 -1.6278 1.0941 1.1020 1.4983 1.5070 1.8089 1.8148 2.0182 2.0270 2.4353 2.4421 2.9498 2.9631 7.9580 7.9704 8.7308 8.7531 9.7879 9.8246 11.0961 11.1064 k = 0.5000 0.0607-0.1348 ( 3438 PWs) bands (ev): -24.1384 -24.1384 -18.5780 -18.5776 -14.6315 -14.6207 -14.4710 -14.4592 -8.2639 -8.2625 -7.7760 -7.7633 -7.5642 -7.5539 -7.4304 -7.4198 -3.2699 -3.1030 -2.7478 -2.5715 -1.6759 -1.6239 1.0719 1.0798 1.4906 1.4996 1.8138 1.8197 2.0280 2.0378 2.4418 2.4490 2.9619 2.9765 7.9441 7.9580 8.7288 8.7531 9.7450 9.7852 11.1137 11.1249 k = 0.5000 0.0702-0.1450 ( 3428 PWs) bands (ev): -24.1382 -24.1382 -18.5750 -18.5745 -14.6326 -14.6207 -14.4769 -14.4640 -8.2657 -8.2640 -7.7798 -7.7659 -7.5657 -7.5545 -7.4396 -7.4277 -3.2718 -3.1037 -2.7136 -2.5357 -1.6772 -1.6201 1.0501 1.0581 1.4796 1.4889 1.8210 1.8267 2.0385 2.0491 2.4491 2.4567 2.9749 2.9907 7.9287 7.9441 8.7257 8.7520 9.6989 9.7423 11.1329 11.1448 k = 0.5000 0.0798-0.1552 ( 3422 PWs) bands (ev): -24.1380 -24.1380 -18.5717 -18.5711 -14.6337 -14.6207 -14.4831 -14.4691 -8.2685 -8.2665 -7.7838 -7.7686 -7.5674 -7.5551 -7.4490 -7.4356 -3.2711 -3.1021 -2.6789 -2.4999 -1.6784 -1.6162 1.0289 1.0370 1.4657 1.4751 1.8300 1.8356 2.0496 2.0609 2.4572 2.4653 2.9887 3.0056 7.9118 7.9289 8.7213 8.7494 9.6497 9.6961 11.1535 11.1660 k = 0.5000 0.0893-0.1654 ( 3424 PWs) bands (ev): -24.1378 -24.1378 -18.5681 -18.5676 -14.6349 -14.6208 -14.4896 -14.4746 -8.2723 -8.2700 -7.7881 -7.7715 -7.5691 -7.5559 -7.4585 -7.4436 -3.2678 -3.0983 -2.6440 -2.4643 -1.6797 -1.6124 1.0085 1.0166 1.4492 1.4588 1.8407 1.8461 2.0612 2.0731 2.4661 2.4745 3.0033 3.0212 7.8936 7.9122 8.7153 8.7450 9.5976 9.6468 11.1753 11.1885 k = 0.5000 0.0989-0.1757 ( 3418 PWs) bands (ev): -24.1376 -24.1376 -18.5644 -18.5638 -14.6360 -14.6209 -14.4964 -14.4802 -8.2774 -8.2747 -7.7924 -7.7746 -7.5709 -7.5567 -7.4679 -7.4514 -3.2619 -3.0919 -2.6091 -2.4291 -1.6809 -1.6087 0.9891 0.9972 1.4307 1.4405 1.8526 1.8579 2.0734 2.0859 2.4759 2.4846 3.0185 3.0374 7.8740 7.8942 8.7074 8.7386 9.5428 9.5947 11.1984 11.2120 k = 0.5000 0.1085-0.1859 ( 3414 PWs) bands (ev): -24.1374 -24.1374 -18.5605 -18.5598 -14.6372 -14.6210 -14.5033 -14.4861 -8.2839 -8.2809 -7.7968 -7.7777 -7.5728 -7.5575 -7.4771 -7.4590 -3.2533 -3.0831 -2.5744 -2.3944 -1.6822 -1.6051 0.9708 0.9790 1.4107 1.4206 1.8655 1.8707 2.0860 2.0991 2.4864 2.4953 3.0343 3.0541 7.8530 7.8749 8.6974 8.7299 9.4856 9.5399 11.2224 11.2366 k = 0.5000 0.1180-0.1961 ( 3410 PWs) bands (ev): -24.1372 -24.1372 -18.5564 -18.5557 -14.6384 -14.6212 -14.5104 -14.4922 -8.2920 -8.2885 -7.8012 -7.7808 -7.5748 -7.5583 -7.4860 -7.4662 -3.2422 -3.0717 -2.5402 -2.3605 -1.6836 -1.6017 0.9538 0.9620 1.3895 1.3996 1.8792 1.8844 2.0991 2.1126 2.4976 2.5067 3.0505 3.0713 7.8308 7.8543 8.6850 8.7187 9.4261 9.4825 11.2473 11.2619 k = 0.5000 0.1276-0.2063 ( 3410 PWs) bands (ev): -24.1369 -24.1369 -18.5521 -18.5514 -14.6396 -14.6214 -14.5176 -14.4984 -8.3018 -8.2979 -7.8055 -7.7839 -7.5768 -7.5591 -7.4945 -7.4731 -3.2284 -3.0578 -2.5064 -2.3274 -1.6851 -1.5986 0.9381 0.9463 1.3676 1.3778 1.8936 1.8989 2.1127 2.1265 2.5095 2.5188 3.0673 3.0890 7.8073 7.8324 8.6699 8.7046 9.3646 9.4229 11.2729 11.2878 k = 0.5000 0.1372-0.2165 ( 3410 PWs) bands (ev): -24.1367 -24.1367 -18.5477 -18.5470 -14.6408 -14.6216 -14.5249 -14.5047 -8.3134 -8.3091 -7.8096 -7.7868 -7.5788 -7.5599 -7.5027 -7.4796 -3.2122 -3.0414 -2.4734 -2.2953 -1.6867 -1.5958 0.9239 0.9322 1.3452 1.3555 1.9086 1.9139 2.1266 2.1407 2.5221 2.5315 3.0844 3.1069 7.7827 7.8094 8.6520 8.6874 9.3013 9.3612 11.2990 11.3143 k = 0.5000 0.1467-0.2267 ( 3412 PWs) bands (ev): -24.1364 -24.1364 -18.5431 -18.5424 -14.6420 -14.6218 -14.5321 -14.5110 -8.3269 -8.3221 -7.8135 -7.7895 -7.5808 -7.5606 -7.5104 -7.4856 -3.1935 -3.0226 -2.4412 -2.2643 -1.6885 -1.5934 0.9112 0.9196 1.3226 1.3331 1.9240 1.9295 2.1408 2.1551 2.5352 2.5448 3.1019 3.1252 7.7571 7.7853 8.6312 8.6672 9.2362 9.2975 11.3255 11.3411 k = 0.5000 0.1563-0.2369 ( 3412 PWs) bands (ev): -24.1362 -24.1362 -18.5385 -18.5377 -14.6431 -14.6221 -14.5393 -14.5173 -8.3422 -8.3369 -7.8172 -7.7920 -7.5828 -7.5613 -7.5176 -7.4912 -3.1724 -3.0014 -2.4100 -2.2344 -1.6905 -1.5913 0.9001 0.9085 1.3002 1.3107 1.9400 1.9456 2.1553 2.1697 2.5489 2.5586 3.1197 3.1438 7.7303 7.7602 8.6072 8.6436 9.1699 9.2322 11.3523 11.3680 k = 0.5000 0.1658-0.2471 ( 3418 PWs) bands (ev): -24.1359 -24.1359 -18.5338 -18.5330 -14.6443 -14.6224 -14.5465 -14.5236 -8.3593 -8.3536 -7.8205 -7.7942 -7.5846 -7.5619 -7.5244 -7.4964 -3.1490 -2.9779 -2.3797 -2.2059 -1.6928 -1.5898 0.8906 0.8991 1.2781 1.2887 1.9565 1.9622 2.1700 2.1844 2.5631 2.5728 3.1378 3.1627 7.7027 7.7340 8.5800 8.6165 9.1023 9.1655 11.3790 11.3950 k = 0.5000 0.1754-0.2573 ( 3426 PWs) bands (ev): -24.1357 -24.1357 -18.5290 -18.5282 -14.6455 -14.6228 -14.5534 -14.5299 -8.3782 -8.3721 -7.8236 -7.7961 -7.5864 -7.5625 -7.5307 -7.5011 -3.1235 -2.9523 -2.3505 -2.1786 -1.6953 -1.5887 0.8827 0.8913 1.2564 1.2671 1.9735 1.9793 2.1849 2.1992 2.5778 2.5875 3.1562 3.1819 7.6741 7.7070 8.5495 8.5861 9.0339 9.0974 11.4056 11.4217 k = 0.5000 0.1850-0.2675 ( 3420 PWs) bands (ev): -24.1354 -24.1354 -18.5242 -18.5234 -14.6466 -14.6232 -14.5602 -14.5360 -8.3988 -8.3923 -7.8264 -7.7978 -7.5880 -7.5630 -7.5365 -7.5055 -3.0959 -2.9244 -2.3225 -2.1528 -1.6981 -1.5883 0.8765 0.8851 1.2354 1.2461 1.9909 1.9969 2.1998 2.2141 2.5928 2.6025 3.1749 3.2012 7.6448 7.6791 8.5158 8.5523 8.9647 9.0285 11.4319 11.4480 k = 0.5000 0.1945-0.2777 ( 3418 PWs) bands (ev): -24.1351 -24.1351 -18.5193 -18.5185 -14.6477 -14.6236 -14.5668 -14.5419 -8.4209 -8.4140 -7.8289 -7.7992 -7.5894 -7.5636 -7.5419 -7.5095 -3.0663 -2.8947 -2.2956 -2.1284 -1.7011 -1.5884 0.8718 0.8805 1.2152 1.2259 2.0089 2.0151 2.2148 2.2289 2.6082 2.6179 3.1938 3.2209 7.6146 7.6504 8.4788 8.5152 8.8951 8.9587 11.4577 11.4738 k = 0.5000 0.2041-0.2879 ( 3422 PWs) bands (ev): -24.1349 -24.1349 -18.5144 -18.5136 -14.6488 -14.6242 -14.5730 -14.5477 -8.4443 -8.4371 -7.8311 -7.8004 -7.5907 -7.5643 -7.5467 -7.5131 -3.0350 -2.8630 -2.2700 -2.1055 -1.7045 -1.5892 0.8686 0.8773 1.1960 1.2066 2.0275 2.0337 2.2297 2.2436 2.6238 2.6335 3.2130 3.2407 7.5838 7.6210 8.4387 8.4750 8.8251 8.8884 11.4827 11.4988 k = 0.5000 0.2137-0.2981 ( 3420 PWs) bands (ev): -24.1346 -24.1346 -18.5095 -18.5087 -14.6498 -14.6249 -14.5789 -14.5533 -8.4689 -8.4615 -7.8332 -7.8015 -7.5919 -7.5652 -7.5510 -7.5163 -3.0020 -2.8297 -2.2457 -2.0841 -1.7082 -1.5907 0.8669 0.8757 1.1777 1.1882 2.0465 2.0529 2.2445 2.2581 2.6397 2.6494 3.2325 3.2608 7.5523 7.5910 8.3955 8.4319 8.7552 8.8178 11.5070 11.5229 k = 0.5000 0.2232-0.3084 ( 3416 PWs) bands (ev): -24.1343 -24.1343 -18.5047 -18.5039 -14.6508 -14.6257 -14.5844 -14.5587 -8.4945 -8.4868 -7.8350 -7.8025 -7.5928 -7.5665 -7.5546 -7.5192 -2.9675 -2.7948 -2.2226 -2.0641 -1.7122 -1.5928 0.8666 0.8754 1.1605 1.1709 2.0661 2.0726 2.2592 2.2725 2.6558 2.6654 3.2522 3.2812 7.5203 7.5603 8.3493 8.3863 8.6854 8.7472 11.5301 11.5459 k = 0.5000 0.2328-0.3186 ( 3414 PWs) bands (ev): -24.1341 -24.1341 -18.4999 -18.4991 -14.6517 -14.6267 -14.5894 -14.5639 -8.5209 -8.5131 -7.8367 -7.8035 -7.5937 -7.5685 -7.5573 -7.5217 -2.9317 -2.7586 -2.2008 -2.0456 -1.7165 -1.5957 0.8677 0.8765 1.1443 1.1546 2.0861 2.0928 2.2737 2.2867 2.6720 2.6815 3.2722 3.3017 7.4877 7.5290 8.3005 8.3383 8.6159 8.6768 11.5521 11.5676 k = 0.5000 0.2423-0.3288 ( 3414 PWs) bands (ev): -24.1338 -24.1338 -18.4951 -18.4943 -14.6526 -14.6280 -14.5938 -14.5688 -8.5479 -8.5399 -7.8383 -7.8045 -7.5945 -7.5712 -7.5591 -7.5239 -2.8947 -2.7210 -2.1803 -2.0285 -1.7210 -1.5992 0.8699 0.8787 1.1294 1.1395 2.1067 2.1134 2.2880 2.3006 2.6883 2.6977 3.2924 3.3225 7.4546 7.4972 8.2493 8.2885 8.5469 8.6068 11.5728 11.5879 k = 0.5000 0.2519-0.3390 ( 3412 PWs) bands (ev): -24.1335 -24.1335 -18.4905 -18.4897 -14.6535 -14.6295 -14.5977 -14.5734 -8.5753 -8.5673 -7.8397 -7.8055 -7.5953 -7.5744 -7.5603 -7.5257 -2.8568 -2.6825 -2.1611 -2.0128 -1.7258 -1.6034 0.8732 0.8820 1.1155 1.1255 2.1276 2.1344 2.3019 2.3142 2.7046 2.7138 3.3130 3.3435 7.4211 7.4648 8.1961 8.2372 8.4786 8.5374 11.5919 11.6066 k = 0.5000 0.2615-0.3492 ( 3418 PWs) bands (ev): -24.1333 -24.1333 -18.4859 -18.4851 -14.6543 -14.6314 -14.6009 -14.5777 -8.6028 -8.5948 -7.8411 -7.8067 -7.5960 -7.5777 -7.5612 -7.5273 -2.8181 -2.6431 -2.1432 -1.9985 -1.7309 -1.6084 0.8776 0.8862 1.1028 1.1125 2.1489 2.1557 2.3156 2.3274 2.7209 2.7300 3.3337 3.3647 7.3873 7.4320 8.1413 8.1848 8.4111 8.4688 11.6095 11.6237 k = 0.5000 0.2710-0.3594 ( 3410 PWs) bands (ev): -24.1331 -24.1330 -18.4815 -18.4807 -14.6550 -14.6335 -14.6035 -14.5818 -8.6304 -8.6225 -7.8424 -7.8079 -7.5968 -7.5810 -7.5618 -7.5285 -2.7787 -2.6029 -2.1266 -1.9855 -1.7362 -1.6140 0.8828 0.8913 1.0913 1.1007 2.1705 2.1773 2.3288 2.3402 2.7371 2.7460 3.3548 3.3861 7.3530 7.3988 8.0856 8.1317 8.3447 8.4011 11.6254 11.6391 k = 0.5000 0.2806-0.3696 ( 3406 PWs) bands (ev): -24.1328 -24.1328 -18.4771 -18.4764 -14.6557 -14.6358 -14.6056 -14.5856 -8.6579 -8.6500 -7.8436 -7.8093 -7.5977 -7.5843 -7.5622 -7.5295 -2.7390 -2.5623 -2.1113 -1.9737 -1.7416 -1.6202 0.8888 0.8972 1.0808 1.0899 2.1923 2.1990 2.3417 2.3525 2.7532 2.7619 3.3761 3.4076 7.3185 7.3651 8.0295 8.0783 8.2795 8.3345 11.6396 11.6527 k = 0.5000 0.2901-0.3798 ( 3406 PWs) bands (ev): -24.1326 -24.1326 -18.4729 -18.4722 -14.6564 -14.6383 -14.6072 -14.5891 -8.6850 -8.6773 -7.8447 -7.8108 -7.5986 -7.5876 -7.5625 -7.5303 -2.6991 -2.5214 -2.0973 -1.9631 -1.7472 -1.6271 0.8955 0.9036 1.0714 1.0801 2.2142 2.2208 2.3541 2.3644 2.7691 2.7775 3.3975 3.4292 7.2838 7.3310 7.9734 8.0249 8.2157 8.2691 11.6520 11.6644 k = 0.5000 0.2997-0.3900 ( 3402 PWs) bands (ev): -24.1324 -24.1324 -18.4689 -18.4682 -14.6570 -14.6408 -14.6084 -14.5923 -8.7116 -8.7041 -7.8458 -7.8124 -7.5997 -7.5907 -7.5626 -7.5309 -2.6592 -2.4803 -2.0845 -1.9535 -1.7529 -1.6346 0.9028 0.9106 1.0629 1.0713 2.2360 2.2425 2.3660 2.3758 2.7847 2.7929 3.4192 3.4509 7.2489 7.2966 7.9181 7.9721 8.1537 8.2051 11.6626 11.6744 k = 0.5000 0.3093-0.4002 ( 3406 PWs) bands (ev): -24.1321 -24.1321 -18.4650 -18.4644 -14.6575 -14.6433 -14.6093 -14.5953 -8.7376 -8.7303 -7.8468 -7.8141 -7.6009 -7.5937 -7.5626 -7.5315 -2.6194 -2.4393 -2.0732 -1.9450 -1.7586 -1.6428 0.9105 0.9180 1.0554 1.0634 2.2577 2.2640 2.3774 2.3866 2.8001 2.8080 3.4409 3.4725 7.2139 7.2620 7.8640 7.9202 8.0935 8.1426 11.6714 11.6825 k = 0.5000 0.3188-0.4104 ( 3410 PWs) bands (ev): -24.1319 -24.1319 -18.4613 -18.4607 -14.6580 -14.6457 -14.6101 -14.5980 -8.7628 -8.7558 -7.8478 -7.8160 -7.6023 -7.5966 -7.5624 -7.5320 -2.5801 -2.3985 -2.0632 -1.9373 -1.7644 -1.6515 0.9185 0.9257 1.0487 1.0562 2.2790 2.2851 2.3882 2.3969 2.8151 2.8227 3.4627 3.4940 7.1790 7.2271 7.8115 7.8696 8.0355 8.0818 11.6786 11.6889 k = 0.5000 0.3284-0.4206 ( 3406 PWs) bands (ev): -24.1317 -24.1317 -18.4578 -18.4572 -14.6584 -14.6479 -14.6106 -14.6004 -8.7871 -8.7804 -7.8486 -7.8180 -7.6038 -7.5993 -7.5619 -7.5325 -2.5413 -2.3581 -2.0545 -1.9304 -1.7701 -1.6609 0.9268 0.9336 1.0427 1.0498 2.2999 2.3057 2.3985 2.4066 2.8297 2.8369 3.4844 3.5153 7.1444 7.1921 7.7612 7.8207 7.9799 8.0229 11.6841 11.6937 k = 0.5000 0.3380-0.4308 ( 3402 PWs) bands (ev): -24.1316 -24.1316 -18.4545 -18.4539 -14.6588 -14.6499 -14.6110 -14.6025 -8.8103 -8.8039 -7.8494 -7.8200 -7.6053 -7.6019 -7.5614 -7.5330 -2.5032 -2.3184 -2.0474 -1.9241 -1.7759 -1.6708 0.9352 0.9416 1.0375 1.0442 2.3202 2.3257 2.4081 2.4157 2.8438 2.8507 3.5060 3.5363 7.1101 7.1572 7.7133 7.7738 7.9270 7.9663 11.6881 11.6970 k = 0.5000 0.3475-0.4410 ( 3404 PWs) bands (ev): -24.1314 -24.1314 -18.4514 -18.4508 -14.6592 -14.6518 -14.6114 -14.6045 -8.8323 -8.8264 -7.8500 -7.8221 -7.6069 -7.6043 -7.5606 -7.5336 -2.4660 -2.2795 -2.0417 -1.9183 -1.7815 -1.6813 0.9437 0.9496 1.0330 1.0391 2.3397 2.3450 2.4172 2.4241 2.8573 2.8638 3.5273 3.5567 7.0765 7.1226 7.6682 7.7292 7.8770 7.9120 11.6908 11.6990 k = 0.5000 0.3571-0.4513 ( 3394 PWs) bands (ev): -24.1312 -24.1312 -18.4485 -18.4480 -14.6595 -14.6535 -14.6116 -14.6061 -8.8531 -8.8475 -7.8505 -7.8243 -7.6085 -7.6066 -7.5598 -7.5342 -2.4298 -2.2415 -2.0374 -1.9129 -1.7871 -1.6925 0.9520 0.9575 1.0291 1.0347 2.3583 2.3632 2.4257 2.4320 2.8703 2.8764 3.5481 3.5764 7.0439 7.0885 7.6262 7.6872 7.8302 7.8606 11.6923 11.6997 k = 0.5000 0.3666-0.4615 ( 3400 PWs) bands (ev): -24.1311 -24.1311 -18.4458 -18.4453 -14.6599 -14.6549 -14.6119 -14.6076 -8.8725 -8.8673 -7.8509 -7.8265 -7.6100 -7.6087 -7.5588 -7.5349 -2.3949 -2.2049 -2.0346 -1.9077 -1.7926 -1.7042 0.9601 0.9651 1.0257 1.0308 2.3758 2.3804 2.4335 2.4392 2.8825 2.8882 3.5684 3.5953 7.0124 7.0552 7.5873 7.6478 7.7867 7.8122 11.6928 11.6994 k = 0.5000 0.3762-0.4717 ( 3402 PWs) bands (ev): -24.1309 -24.1309 -18.4433 -18.4429 -14.6601 -14.6562 -14.6121 -14.6089 -8.8904 -8.8856 -7.8512 -7.8287 -7.6116 -7.6106 -7.5578 -7.5356 -2.3613 -2.1697 -2.0331 -1.9027 -1.7981 -1.7167 0.9678 0.9723 1.0228 1.0273 2.3921 2.3964 2.4408 2.4457 2.8940 2.8992 3.5878 3.6132 6.9826 7.0231 7.5518 7.6112 7.7467 7.7674 11.6924 11.6984 k = 0.5000 0.3858-0.4819 ( 3396 PWs) bands (ev): -24.1308 -24.1308 -18.4411 -18.4407 -14.6604 -14.6573 -14.6123 -14.6099 -8.9067 -8.9024 -7.8513 -7.8308 -7.6130 -7.6124 -7.5567 -7.5365 -2.3292 -2.1367 -2.0325 -1.8978 -1.8034 -1.7298 0.9752 0.9791 1.0204 1.0244 2.4071 2.4110 2.4474 2.4517 2.9047 2.9094 3.6063 3.6298 6.9547 6.9924 7.5200 7.5773 7.7105 7.7265 11.6914 11.6967 k = 0.5000 0.3953-0.4921 ( 3400 PWs) bands (ev): -24.1307 -24.1307 -18.4391 -18.4388 -14.6607 -14.6582 -14.6125 -14.6108 -8.9213 -8.9175 -7.8513 -7.8330 -7.6144 -7.6139 -7.5555 -7.5374 -2.2985 -2.1070 -2.0315 -1.8930 -1.8087 -1.7436 0.9819 0.9853 1.0185 1.0219 2.4206 2.4242 2.4534 2.4570 2.9145 2.9187 3.6235 3.6450 6.9291 6.9636 7.4918 7.5461 7.6781 7.6898 11.6899 11.6945 k = 0.5000 0.4049-0.5023 ( 3408 PWs) bands (ev): -24.1306 -24.1306 -18.4373 -18.4370 -14.6609 -14.6589 -14.6126 -14.6116 -8.9342 -8.9309 -7.8511 -7.8351 -7.6156 -7.6153 -7.5543 -7.5384 -2.2696 -2.0842 -2.0269 -1.8882 -1.8139 -1.7581 0.9879 0.9906 1.0171 1.0199 2.4325 2.4357 2.4589 2.4617 2.9232 2.9269 3.6394 3.6586 6.9063 6.9371 7.4674 7.5177 7.6496 7.6575 11.6882 11.6922 k = 0.5612 0.4620 0.3713 ( 3408 PWs) bands (ev): -24.1306 -24.1306 -18.4373 -18.4370 -14.6609 -14.6589 -14.6126 -14.6116 -8.9342 -8.9309 -7.8511 -7.8351 -7.6156 -7.6153 -7.5543 -7.5384 -2.2696 -2.0842 -2.0269 -1.8882 -1.8139 -1.7581 0.9879 0.9906 1.0171 1.0199 2.4325 2.4357 2.4589 2.4617 2.9232 2.9269 3.6394 3.6586 6.9063 6.9371 7.4674 7.5177 7.6496 7.6575 11.6882 11.6922 k = 0.5525 0.4626 0.3806 ( 3404 PWs) bands (ev): -24.1305 -24.1305 -18.4359 -18.4357 -14.6610 -14.6595 -14.6128 -14.6121 -8.9445 -8.9416 -7.8508 -7.8369 -7.6166 -7.6164 -7.5531 -7.5393 -2.2445 -2.0742 -2.0145 -1.8839 -1.8185 -1.7721 0.9926 0.9948 1.0163 1.0185 2.4418 2.4447 2.4635 2.4656 2.9304 2.9335 3.6526 3.6694 6.8880 6.9151 7.4486 7.4941 7.6270 7.6322 11.6866 11.6900 k = 0.5437 0.4632 0.3900 ( 3404 PWs) bands (ev): -24.1305 -24.1305 -18.4348 -18.4345 -14.6612 -14.6599 -14.6129 -14.6125 -8.9532 -8.9508 -7.8504 -7.8387 -7.6174 -7.6173 -7.5520 -7.5403 -2.2209 -2.0741 -1.9950 -1.8799 -1.8231 -1.7865 0.9965 0.9981 1.0160 1.0176 2.4496 2.4521 2.4676 2.4691 2.9365 2.9392 3.6643 3.6786 6.8724 6.8955 7.4333 7.4730 7.6077 7.6108 11.6850 11.6878 k = 0.5350 0.4638 0.3994 ( 3402 PWs) bands (ev): -24.1304 -24.1304 -18.4338 -18.4336 -14.6613 -14.6603 -14.6130 -14.6128 -8.9603 -8.9584 -7.8498 -7.8404 -7.6182 -7.6181 -7.5508 -7.5414 -2.1988 -2.0795 -1.9728 -1.8763 -1.8276 -1.8014 0.9995 1.0004 1.0162 1.0172 2.4558 2.4579 2.4714 2.4722 2.9417 2.9439 3.6744 3.6860 6.8599 6.8787 7.4215 7.4545 7.5920 7.5936 11.6836 11.6859 k = 0.5262 0.4644 0.4087 ( 3404 PWs) bands (ev): -24.1304 -24.1304 -18.4330 -18.4329 -14.6613 -14.6606 -14.6131 -14.6130 -8.9659 -8.9644 -7.8491 -7.8420 -7.6187 -7.6187 -7.5496 -7.5425 -2.1782 -2.0881 -1.9504 -1.8737 -1.8319 -1.8161 1.0015 1.0020 1.0168 1.0172 2.4604 2.4621 2.4746 2.4750 2.9458 2.9475 3.6827 3.6915 6.8505 6.8649 7.4132 7.4387 7.5796 7.5803 11.6825 11.6842 k = 0.5175 0.4650 0.4181 ( 3402 PWs) bands (ev): -24.1303 -24.1303 -18.4325 -18.4324 -14.6613 -14.6609 -14.6132 -14.6132 -8.9698 -8.9688 -7.8482 -7.8435 -7.6191 -7.6191 -7.5484 -7.5436 -2.1591 -2.0988 -1.9288 -1.8736 -1.8358 -1.8292 1.0026 1.0029 1.0174 1.0175 2.4635 2.4647 2.4771 2.4772 2.9489 2.9500 3.6891 3.6951 6.8444 6.8541 7.4087 7.4260 7.5708 7.5710 11.6817 11.6829 k = 0.5087 0.4656 0.4274 ( 3402 PWs) bands (ev): -24.1303 -24.1303 -18.4321 -18.4321 -14.6613 -14.6611 -14.6133 -14.6133 -8.9720 -8.9715 -7.8472 -7.8449 -7.6194 -7.6194 -7.5472 -7.5448 -2.1416 -2.1114 -1.9087 -1.8788 -1.8389 -1.8379 1.0032 1.0033 1.0178 1.0178 2.4655 2.4661 2.4787 2.4787 2.9509 2.9514 3.6936 3.6966 6.8417 6.8466 7.4077 7.4165 7.5654 7.5654 11.6814 11.6819 k = 0.5000 0.4663 0.4368 ( 3396 PWs) bands (ev): -24.1303 -24.1303 -18.4320 -18.4320 -14.6612 -14.6612 -14.6133 -14.6133 -8.9726 -8.9726 -7.8461 -7.8461 -7.6195 -7.6195 -7.5460 -7.5460 -2.1257 -2.1257 -1.8913 -1.8913 -1.8404 -1.8404 1.0034 1.0034 1.0180 1.0180 2.4663 2.4663 2.4792 2.4792 2.9517 2.9517 3.6961 3.6961 6.8425 6.8425 7.4104 7.4104 7.5636 7.5636 11.6814 11.6814 k = 0.5000 0.4663 0.4368 ( 3396 PWs) bands (ev): -24.1303 -24.1303 -18.4320 -18.4320 -14.6612 -14.6612 -14.6133 -14.6133 -8.9726 -8.9726 -7.8461 -7.8461 -7.6195 -7.6195 -7.5460 -7.5460 -2.1257 -2.1257 -1.8913 -1.8913 -1.8404 -1.8404 1.0034 1.0034 1.0180 1.0180 2.4663 2.4663 2.4792 2.4792 2.9517 2.9517 3.6961 3.6961 6.8425 6.8425 7.4104 7.4104 7.5636 7.5636 11.6814 11.6814 k = 0.4914 0.4582 0.4293 ( 3402 PWs) bands (ev): -24.1303 -24.1303 -18.4322 -18.4322 -14.6611 -14.6611 -14.6132 -14.6132 -8.9720 -8.9720 -7.8460 -7.8460 -7.6194 -7.6194 -7.5458 -7.5458 -2.1263 -2.1263 -1.8919 -1.8919 -1.8413 -1.8412 1.0037 1.0037 1.0183 1.0184 2.4656 2.4656 2.4784 2.4786 2.9514 2.9514 3.6944 3.6944 6.8439 6.8439 7.4124 7.4124 7.5655 7.5659 11.6813 11.6813 k = 0.4828 0.4502 0.4217 ( 3408 PWs) bands (ev): -24.1303 -24.1303 -18.4327 -18.4327 -14.6607 -14.6607 -14.6128 -14.6128 -8.9702 -8.9702 -7.8457 -7.8457 -7.6191 -7.6191 -7.5452 -7.5452 -2.1280 -2.1280 -1.8937 -1.8937 -1.8438 -1.8437 1.0048 1.0048 1.0193 1.0194 2.4636 2.4636 2.4763 2.4767 2.9506 2.9506 3.6892 3.6892 6.8482 6.8482 7.4184 7.4184 7.5715 7.5722 11.6809 11.6809 k = 0.4741 0.4421 0.4142 ( 3417 PWs) bands (ev): -24.1304 -24.1304 -18.4337 -18.4337 -14.6600 -14.6600 -14.6121 -14.6121 -8.9673 -8.9673 -7.8451 -7.8451 -7.6187 -7.6187 -7.5442 -7.5442 -2.1309 -2.1309 -1.8967 -1.8967 -1.8481 -1.8479 1.0066 1.0066 1.0210 1.0211 2.4603 2.4603 2.4729 2.4735 2.9492 2.9492 3.6807 3.6807 6.8553 6.8553 7.4285 7.4285 7.5816 7.5826 11.6801 11.6801 k = 0.4655 0.4341 0.4067 ( 3417 PWs) bands (ev): -24.1305 -24.1305 -18.4350 -18.4350 -14.6591 -14.6591 -14.6113 -14.6113 -8.9632 -8.9632 -7.8443 -7.8443 -7.6181 -7.6181 -7.5427 -7.5427 -2.1349 -2.1349 -1.9009 -1.9009 -1.8540 -1.8538 1.0090 1.0090 1.0233 1.0235 2.4557 2.4557 2.4682 2.4690 2.9473 2.9473 3.6688 3.6688 6.8651 6.8651 7.4426 7.4426 7.5957 7.5971 11.6789 11.6789 k = 0.4569 0.4261 0.3991 ( 3417 PWs) bands (ev): -24.1306 -24.1306 -18.4367 -18.4367 -14.6580 -14.6580 -14.6101 -14.6101 -8.9579 -8.9579 -7.8434 -7.8434 -7.6174 -7.6174 -7.5409 -7.5409 -2.1401 -2.1401 -1.9062 -1.9062 -1.8616 -1.8613 1.0122 1.0122 1.0264 1.0266 2.4499 2.4499 2.4623 2.4632 2.9449 2.9449 3.6538 3.6538 6.8776 6.8776 7.4605 7.4605 7.6139 7.6155 11.6772 11.6772 k = 0.4483 0.4180 0.3916 ( 3411 PWs) bands (ev): -24.1307 -24.1307 -18.4387 -18.4387 -14.6566 -14.6566 -14.6087 -14.6087 -8.9515 -8.9515 -7.8422 -7.8422 -7.6165 -7.6165 -7.5387 -7.5387 -2.1465 -2.1465 -1.9125 -1.9125 -1.8708 -1.8704 1.0161 1.0161 1.0301 1.0304 2.4429 2.4429 2.4551 2.4563 2.9419 2.9419 3.6358 3.6358 6.8926 6.8926 7.4823 7.4823 7.6359 7.6379 11.6748 11.6748 k = 0.4397 0.4100 0.3841 ( 3405 PWs) bands (ev): -24.1308 -24.1308 -18.4411 -18.4411 -14.6549 -14.6549 -14.6071 -14.6071 -8.9439 -8.9439 -7.8408 -7.8408 -7.6154 -7.6154 -7.5362 -7.5362 -2.1541 -2.1541 -1.9199 -1.9199 -1.8816 -1.8812 1.0207 1.0207 1.0345 1.0349 2.4347 2.4347 2.4469 2.4482 2.9384 2.9384 3.6150 3.6150 6.9100 6.9100 7.5078 7.5078 7.6617 7.6640 11.6715 11.6715 k = 0.4310 0.4019 0.3765 ( 3405 PWs) bands (ev): -24.1309 -24.1309 -18.4438 -18.4438 -14.6530 -14.6530 -14.6052 -14.6052 -8.9352 -8.9352 -7.8392 -7.8392 -7.6142 -7.6142 -7.5333 -7.5333 -2.1629 -2.1629 -1.9283 -1.9283 -1.8940 -1.8935 1.0259 1.0259 1.0396 1.0400 2.4255 2.4255 2.4375 2.4390 2.9344 2.9344 3.5915 3.5915 6.9297 6.9297 7.5368 7.5368 7.6911 7.6937 11.6670 11.6670 k = 0.4224 0.3939 0.3690 ( 3399 PWs) bands (ev): -24.1311 -24.1311 -18.4468 -18.4468 -14.6509 -14.6509 -14.6031 -14.6031 -8.9253 -8.9253 -7.8374 -7.8374 -7.6128 -7.6128 -7.5301 -7.5301 -2.1730 -2.1730 -1.9375 -1.9375 -1.9079 -1.9073 1.0319 1.0319 1.0454 1.0458 2.4153 2.4153 2.4272 2.4289 2.9299 2.9299 3.5656 3.5656 6.9514 6.9514 7.5694 7.5694 7.7241 7.7270 11.6611 11.6611 k = 0.4138 0.3859 0.3615 ( 3408 PWs) bands (ev): -24.1313 -24.1313 -18.4502 -18.4502 -14.6485 -14.6485 -14.6007 -14.6007 -8.9143 -8.9143 -7.8355 -7.8355 -7.6113 -7.6113 -7.5266 -7.5266 -2.1843 -2.1843 -1.9476 -1.9476 -1.9232 -1.9226 1.0385 1.0385 1.0518 1.0523 2.4042 2.4042 2.4160 2.4178 2.9250 2.9250 3.5375 3.5375 6.9750 6.9750 7.6052 7.6052 7.7605 7.7637 11.6535 11.6535 k = 0.4052 0.3778 0.3539 ( 3390 PWs) bands (ev): -24.1315 -24.1315 -18.4539 -18.4539 -14.6459 -14.6459 -14.5981 -14.5981 -8.9022 -8.9022 -7.8334 -7.8334 -7.6097 -7.6097 -7.5229 -7.5229 -2.1968 -2.1968 -1.9584 -1.9584 -1.9400 -1.9393 1.0459 1.0459 1.0589 1.0595 2.3923 2.3923 2.4040 2.4060 2.9196 2.9196 3.5075 3.5075 7.0003 7.0003 7.6442 7.6442 7.8002 7.8036 11.6437 11.6437 k = 0.3966 0.3698 0.3464 ( 3396 PWs) bands (ev): -24.1317 -24.1317 -18.4579 -18.4579 -14.6431 -14.6431 -14.5953 -14.5953 -8.8890 -8.8890 -7.8312 -7.8312 -7.6079 -7.6079 -7.5189 -7.5189 -2.2107 -2.2107 -1.9699 -1.9699 -1.9581 -1.9574 1.0539 1.0539 1.0667 1.0673 2.3796 2.3796 2.3912 2.3933 2.9137 2.9137 3.4757 3.4757 7.0271 7.0271 7.6861 7.6861 7.8429 7.8466 11.6314 11.6314 k = 0.3879 0.3618 0.3389 ( 3396 PWs) bands (ev): -24.1320 -24.1320 -18.4622 -18.4622 -14.6401 -14.6401 -14.5923 -14.5923 -8.8748 -8.8748 -7.8288 -7.8288 -7.6061 -7.6060 -7.5148 -7.5148 -2.2258 -2.2258 -1.9820 -1.9820 -1.9776 -1.9768 1.0626 1.0626 1.0751 1.0757 2.3663 2.3663 2.3778 2.3801 2.9074 2.9074 3.4425 3.4425 7.0552 7.0552 7.7309 7.7309 7.8885 7.8924 11.6161 11.6161 k = 0.3793 0.3537 0.3314 ( 3396 PWs) bands (ev): -24.1322 -24.1322 -18.4667 -18.4667 -14.6368 -14.6368 -14.5891 -14.5891 -8.8595 -8.8595 -7.8264 -7.8264 -7.6041 -7.6041 -7.5104 -7.5104 -2.2422 -2.2422 -1.9983 -1.9975 -1.9946 -1.9946 1.0720 1.0720 1.0842 1.0848 2.3524 2.3524 2.3638 2.3662 2.9007 2.9007 3.4080 3.4080 7.0845 7.0845 7.7783 7.7783 7.9368 7.9410 11.5976 11.5976 k = 0.3707 0.3457 0.3238 ( 3390 PWs) bands (ev): -24.1325 -24.1325 -18.4715 -18.4715 -14.6334 -14.6334 -14.5857 -14.5857 -8.8432 -8.8432 -7.8238 -7.8238 -7.6020 -7.6020 -7.5059 -7.5059 -2.2598 -2.2598 -2.0202 -2.0193 -2.0077 -2.0077 1.0820 1.0820 1.0940 1.0946 2.3380 2.3380 2.3494 2.3519 2.8936 2.8936 3.3726 3.3726 7.1147 7.1147 7.8282 7.8282 7.9876 7.9921 11.5752 11.5752 k = 0.3621 0.3376 0.3163 ( 3384 PWs) bands (ev): -24.1328 -24.1328 -18.4765 -18.4765 -14.6298 -14.6298 -14.5821 -14.5821 -8.8258 -8.8258 -7.8211 -7.8211 -7.5998 -7.5998 -7.5013 -7.5013 -2.2787 -2.2787 -2.0431 -2.0423 -2.0211 -2.0211 1.0927 1.0927 1.1044 1.1050 2.3233 2.3233 2.3346 2.3372 2.8862 2.8862 3.3364 3.3364 7.1457 7.1457 7.8803 7.8803 8.0408 8.0455 11.5488 11.5488 k = 0.3534 0.3296 0.3088 ( 3390 PWs) bands (ev): -24.1331 -24.1331 -18.4818 -18.4818 -14.6260 -14.6260 -14.5783 -14.5783 -8.8076 -8.8076 -7.8183 -7.8183 -7.5975 -7.5975 -7.4967 -7.4967 -2.2987 -2.2987 -2.0672 -2.0663 -2.0350 -2.0350 1.1040 1.1040 1.1154 1.1160 2.3082 2.3082 2.3195 2.3222 2.8784 2.8784 3.2997 3.2997 7.1772 7.1772 7.9345 7.9345 8.0962 8.1010 11.5180 11.5180 k = 0.3448 0.3216 0.3012 ( 3387 PWs) bands (ev): -24.1334 -24.1334 -18.4873 -18.4873 -14.6220 -14.6220 -14.5744 -14.5744 -8.7883 -8.7883 -7.8155 -7.8155 -7.5952 -7.5952 -7.4920 -7.4920 -2.3199 -2.3199 -2.0921 -2.0912 -2.0491 -2.0491 1.1159 1.1159 1.1270 1.1276 2.2929 2.2929 2.3041 2.3069 2.8704 2.8704 3.2627 3.2627 7.2091 7.2091 7.9907 7.9907 8.1535 8.1585 11.4827 11.4827 k = 0.3362 0.3135 0.2937 ( 3390 PWs) bands (ev): -24.1337 -24.1337 -18.4929 -18.4929 -14.6179 -14.6179 -14.5703 -14.5703 -8.7682 -8.7682 -7.8126 -7.8126 -7.5928 -7.5928 -7.4873 -7.4873 -2.3421 -2.3421 -2.1180 -2.1171 -2.0635 -2.0635 1.1284 1.1284 1.1392 1.1398 2.2774 2.2774 2.2886 2.2915 2.8620 2.8620 3.2256 3.2256 7.2412 7.2412 8.0485 8.0485 8.2125 8.2178 11.4428 11.4428 k = 0.3276 0.3055 0.2862 ( 3396 PWs) bands (ev): -24.1341 -24.1341 -18.4987 -18.4987 -14.6136 -14.6136 -14.5661 -14.5660 -8.7473 -8.7473 -7.8097 -7.8097 -7.5903 -7.5903 -7.4826 -7.4826 -2.3654 -2.3654 -2.1446 -2.1437 -2.0782 -2.0782 1.1415 1.1415 1.1520 1.1526 2.2618 2.2618 2.2731 2.2760 2.8534 2.8534 3.1885 3.1885 7.2733 7.2733 8.1077 8.1077 8.2731 8.2785 11.3985 11.3985 k = 0.3190 0.2974 0.2786 ( 3402 PWs) bands (ev): -24.1344 -24.1344 -18.5047 -18.5047 -14.6092 -14.6092 -14.5617 -14.5617 -8.7255 -8.7255 -7.8067 -7.8067 -7.5878 -7.5878 -7.4780 -7.4780 -2.3896 -2.3896 -2.1720 -2.1710 -2.0931 -2.0931 1.1552 1.1552 1.1653 1.1659 2.2462 2.2462 2.2575 2.2605 2.8445 2.8445 3.1517 3.1517 7.3053 7.3053 8.1683 8.1683 8.3351 8.3407 11.3499 11.3499 k = 0.3103 0.2894 0.2711 ( 3411 PWs) bands (ev): -24.1348 -24.1348 -18.5108 -18.5108 -14.6046 -14.6046 -14.5572 -14.5572 -8.7030 -8.7030 -7.8037 -7.8037 -7.5853 -7.5853 -7.4735 -7.4735 -2.4147 -2.4147 -2.2000 -2.1990 -2.1082 -2.1082 1.1694 1.1694 1.1792 1.1798 2.2306 2.2306 2.2419 2.2450 2.8355 2.8355 3.1153 3.1153 7.3369 7.3369 8.2300 8.2300 8.3982 8.4039 11.2975 11.2975 k = 0.3017 0.2814 0.2636 ( 3411 PWs) bands (ev): -24.1352 -24.1352 -18.5170 -18.5170 -14.6000 -14.6000 -14.5526 -14.5525 -8.6797 -8.6797 -7.8007 -7.8007 -7.5827 -7.5827 -7.4690 -7.4690 -2.4404 -2.4404 -2.2285 -2.2275 -2.1235 -2.1235 1.1841 1.1841 1.1936 1.1941 2.2151 2.2151 2.2265 2.2296 2.8262 2.8262 3.0795 3.0795 7.3681 7.3681 8.2927 8.2927 8.4624 8.4682 11.2415 11.2415 k = 0.2931 0.2733 0.2560 ( 3411 PWs) bands (ev): -24.1356 -24.1356 -18.5233 -18.5233 -14.5952 -14.5952 -14.5478 -14.5478 -8.6558 -8.6558 -7.7976 -7.7976 -7.5801 -7.5801 -7.4646 -7.4646 -2.4669 -2.4669 -2.2575 -2.2565 -2.1390 -2.1390 1.1993 1.1993 1.2085 1.2090 2.1998 2.1998 2.2112 2.2144 2.8168 2.8168 3.0444 3.0444 7.3987 7.3987 8.3560 8.3560 8.5272 8.5332 11.1825 11.1825 k = 0.2845 0.2653 0.2485 ( 3402 PWs) bands (ev): -24.1360 -24.1360 -18.5296 -18.5296 -14.5904 -14.5904 -14.5430 -14.5430 -8.6313 -8.6313 -7.7945 -7.7945 -7.5775 -7.5775 -7.4604 -7.4604 -2.4939 -2.4939 -2.2868 -2.2858 -2.1547 -2.1547 1.2150 1.2150 1.2238 1.2243 2.1846 2.1846 2.1961 2.1993 2.8073 2.8073 3.0102 3.0102 7.4286 7.4286 8.4199 8.4199 8.5927 8.5987 11.1210 11.1210 k = 0.2759 0.2572 0.2410 ( 3402 PWs) bands (ev): -24.1364 -24.1364 -18.5360 -18.5360 -14.5855 -14.5855 -14.5382 -14.5381 -8.6063 -8.6063 -7.7915 -7.7915 -7.5749 -7.5749 -7.4563 -7.4563 -2.5213 -2.5213 -2.3164 -2.3154 -2.1706 -2.1706 1.2311 1.2311 1.2396 1.2401 2.1696 2.1696 2.1812 2.1845 2.7977 2.7977 2.9769 2.9769 7.4575 7.4575 8.4842 8.4842 8.6586 8.6647 11.0574 11.0574 k = 0.2672 0.2492 0.2335 ( 3411 PWs) bands (ev): -24.1368 -24.1368 -18.5425 -18.5425 -14.5805 -14.5805 -14.5332 -14.5332 -8.5809 -8.5809 -7.7884 -7.7884 -7.5723 -7.5723 -7.4524 -7.4524 -2.5491 -2.5491 -2.3461 -2.3451 -2.1866 -2.1866 1.2475 1.2475 1.2558 1.2562 2.1549 2.1549 2.1666 2.1699 2.7881 2.7881 2.9447 2.9447 7.4855 7.4855 8.5486 8.5486 8.7246 8.7308 10.9922 10.9922 k = 0.2586 0.2412 0.2259 ( 3405 PWs) bands (ev): -24.1372 -24.1372 -18.5489 -18.5489 -14.5755 -14.5755 -14.5282 -14.5282 -8.5550 -8.5550 -7.7854 -7.7854 -7.5697 -7.5697 -7.4486 -7.4486 -2.5772 -2.5772 -2.3760 -2.3750 -2.2029 -2.2029 1.2644 1.2644 1.2723 1.2727 2.1405 2.1405 2.1522 2.1556 2.7784 2.7784 2.9137 2.9137 7.5123 7.5123 8.6130 8.6130 8.7907 8.7969 10.9260 10.9260 k = 0.2500 0.2331 0.2184 ( 3429 PWs) bands (ev): -24.1376 -24.1376 -18.5554 -18.5554 -14.5704 -14.5704 -14.5232 -14.5232 -8.5289 -8.5289 -7.7824 -7.7824 -7.5672 -7.5671 -7.4451 -7.4451 -2.6054 -2.6054 -2.4058 -2.4049 -2.2193 -2.2193 1.2815 1.2815 1.2892 1.2895 2.1264 2.1264 2.1382 2.1416 2.7687 2.7687 2.8838 2.8838 7.5378 7.5378 8.6771 8.6771 8.8564 8.8627 10.8592 10.8592 k = 0.2414 0.2251 0.2109 ( 3411 PWs) bands (ev): -24.1380 -24.1380 -18.5617 -18.5617 -14.5654 -14.5654 -14.5182 -14.5182 -8.5026 -8.5026 -7.7793 -7.7793 -7.5646 -7.5646 -7.4417 -7.4417 -2.6336 -2.6336 -2.4356 -2.4346 -2.2358 -2.2358 1.2990 1.2990 1.3064 1.3066 2.1126 2.1126 2.1246 2.1280 2.7590 2.7590 2.8552 2.8552 7.5621 7.5621 8.7409 8.7409 8.9220 8.9282 10.7922 10.7922 k = 0.2328 0.2171 0.2033 ( 3405 PWs) bands (ev): -24.1384 -24.1384 -18.5681 -18.5681 -14.5603 -14.5603 -14.5132 -14.5132 -8.4761 -8.4761 -7.7763 -7.7763 -7.5621 -7.5621 -7.4384 -7.4384 -2.6618 -2.6618 -2.4651 -2.4642 -2.2525 -2.2525 1.3167 1.3167 1.3238 1.3239 2.0991 2.0991 2.1113 2.1147 2.7493 2.7493 2.8280 2.8280 7.5850 7.5851 8.8041 8.8041 8.9869 8.9932 10.7253 10.7253 k = 0.2241 0.2090 0.1958 ( 3410 PWs) bands (ev): -24.1388 -24.1388 -18.5744 -18.5744 -14.5552 -14.5552 -14.5082 -14.5081 -8.4496 -8.4496 -7.7733 -7.7733 -7.5597 -7.5597 -7.4353 -7.4353 -2.6899 -2.6899 -2.4945 -2.4936 -2.2692 -2.2692 1.3346 1.3346 1.3414 1.3414 2.0861 2.0861 2.0983 2.1018 2.7398 2.7398 2.8021 2.8021 7.6065 7.6065 8.8666 8.8666 9.0510 9.0573 10.6590 10.6590 k = 0.2155 0.2010 0.1883 ( 3428 PWs) bands (ev): -24.1393 -24.1393 -18.5806 -18.5806 -14.5502 -14.5502 -14.5032 -14.5032 -8.4232 -8.4232 -7.7704 -7.7704 -7.5573 -7.5573 -7.4324 -7.4324 -2.7178 -2.7178 -2.5234 -2.5226 -2.2860 -2.2860 1.3525 1.3525 1.3590 1.3591 2.0733 2.0733 2.0858 2.0892 2.7303 2.7303 2.7777 2.7777 7.6264 7.6264 8.9281 8.9281 9.1143 9.1205 10.5936 10.5936 k = 0.2069 0.1929 0.1807 ( 3428 PWs) bands (ev): -24.1397 -24.1397 -18.5868 -18.5868 -14.5452 -14.5452 -14.4983 -14.4982 -8.3969 -8.3969 -7.7674 -7.7674 -7.5550 -7.5550 -7.4296 -7.4296 -2.7453 -2.7453 -2.5520 -2.5511 -2.3029 -2.3029 1.3706 1.3706 1.3768 1.3769 2.0610 2.0610 2.0736 2.0770 2.7209 2.7209 2.7547 2.7547 7.6448 7.6448 8.9885 8.9885 9.1764 9.1826 10.5294 10.5294 k = 0.1983 0.1849 0.1732 ( 3428 PWs) bands (ev): -24.1401 -24.1401 -18.5928 -18.5928 -14.5403 -14.5403 -14.4934 -14.4933 -8.3708 -8.3708 -7.7645 -7.7645 -7.5527 -7.5527 -7.4269 -7.4269 -2.7724 -2.7724 -2.5800 -2.5792 -2.3197 -2.3197 1.3888 1.3888 1.3946 1.3948 2.0490 2.0490 2.0618 2.0653 2.7116 2.7116 2.7331 2.7331 7.6617 7.6617 9.0477 9.0477 9.2374 9.2435 10.4667 10.4667 k = 0.1897 0.1769 0.1657 ( 3428 PWs) bands (ev): -24.1405 -24.1405 -18.5986 -18.5986 -14.5355 -14.5355 -14.4886 -14.4885 -8.3451 -8.3451 -7.7615 -7.7615 -7.5505 -7.5505 -7.4244 -7.4244 -2.7990 -2.7990 -2.6075 -2.6067 -2.3366 -2.3366 1.4069 1.4069 1.4124 1.4127 2.0375 2.0375 2.0504 2.0539 2.7022 2.7022 2.7133 2.7133 7.6770 7.6770 9.1055 9.1055 9.2969 9.3029 10.4056 10.4056 k = 0.1810 0.1688 0.1581 ( 3425 PWs) bands (ev): -24.1409 -24.1409 -18.6044 -18.6044 -14.5307 -14.5307 -14.4838 -14.4838 -8.3199 -8.3199 -7.7586 -7.7586 -7.5484 -7.5484 -7.4219 -7.4219 -2.8250 -2.8250 -2.6342 -2.6335 -2.3533 -2.3533 1.4250 1.4250 1.4301 1.4305 2.0263 2.0263 2.0394 2.0429 2.6910 2.6910 2.6969 2.6969 7.6907 7.6907 9.1617 9.1617 9.3548 9.3608 10.3465 10.3465 k = 0.1724 0.1608 0.1506 ( 3413 PWs) bands (ev): -24.1413 -24.1413 -18.6099 -18.6099 -14.5260 -14.5260 -14.4792 -14.4792 -8.2953 -8.2953 -7.7557 -7.7557 -7.5464 -7.5463 -7.4196 -7.4196 -2.8504 -2.8504 -2.6603 -2.6595 -2.3699 -2.3699 1.4430 1.4430 1.4478 1.4483 2.0155 2.0155 2.0288 2.0323 2.6751 2.6751 2.6866 2.6866 7.7029 7.7029 9.2163 9.2163 9.4111 9.4169 10.2895 10.2895 k = 0.1638 0.1527 0.1431 ( 3413 PWs) bands (ev): -24.1416 -24.1416 -18.6153 -18.6153 -14.5215 -14.5215 -14.4747 -14.4747 -8.2713 -8.2713 -7.7528 -7.7528 -7.5444 -7.5444 -7.4173 -7.4173 -2.8750 -2.8750 -2.6855 -2.6848 -2.3863 -2.3863 1.4607 1.4607 1.4652 1.4658 2.0051 2.0051 2.0186 2.0220 2.6592 2.6592 2.6780 2.6780 7.7136 7.7136 9.2689 9.2689 9.4655 9.4712 10.2348 10.2348 k = 0.1552 0.1447 0.1356 ( 3413 PWs) bands (ev): -24.1420 -24.1420 -18.6205 -18.6205 -14.5171 -14.5171 -14.4703 -14.4703 -8.2481 -8.2481 -7.7499 -7.7499 -7.5425 -7.5425 -7.4150 -7.4150 -2.8988 -2.8988 -2.7099 -2.7092 -2.4024 -2.4024 1.4783 1.4783 1.4825 1.4831 1.9950 1.9950 2.0088 2.0122 2.6444 2.6444 2.6699 2.6699 7.7229 7.7229 9.3195 9.3195 9.5179 9.5234 10.1826 10.1826 k = 0.1466 0.1367 0.1280 ( 3413 PWs) bands (ev): -24.1424 -24.1424 -18.6254 -18.6254 -14.5128 -14.5128 -14.4661 -14.4661 -8.2257 -8.2257 -7.7471 -7.7471 -7.5407 -7.5407 -7.4128 -7.4128 -2.9217 -2.9217 -2.7333 -2.7327 -2.4183 -2.4183 1.4955 1.4955 1.4994 1.5002 1.9854 1.9854 1.9993 2.0027 2.6307 2.6307 2.6622 2.6622 7.7309 7.7309 9.3680 9.3680 9.5681 9.5734 10.1329 10.1329 k = 0.1379 0.1286 0.1205 ( 3413 PWs) bands (ev): -24.1427 -24.1427 -18.6302 -18.6302 -14.5087 -14.5087 -14.4620 -14.4620 -8.2043 -8.2043 -7.7442 -7.7442 -7.5390 -7.5390 -7.4106 -7.4106 -2.9437 -2.9437 -2.7557 -2.7551 -2.4337 -2.4337 1.5125 1.5125 1.5160 1.5168 1.9761 1.9761 1.9902 1.9935 2.6182 2.6182 2.6548 2.6548 7.7376 7.7376 9.4141 9.4141 9.6161 9.6212 10.0859 10.0859 k = 0.1293 0.1206 0.1130 ( 3425 PWs) bands (ev): -24.1431 -24.1431 -18.6347 -18.6347 -14.5048 -14.5048 -14.4582 -14.4581 -8.1840 -8.1840 -7.7414 -7.7414 -7.5375 -7.5374 -7.4084 -7.4084 -2.9647 -2.9647 -2.7771 -2.7765 -2.4487 -2.4487 1.5290 1.5290 1.5322 1.5331 1.9671 1.9671 1.9815 1.9847 2.6068 2.6068 2.6478 2.6478 7.7430 7.7430 9.4578 9.4578 9.6616 9.6666 10.0418 10.0418 k = 0.1207 0.1125 0.1054 ( 3431 PWs) bands (ev): -24.1434 -24.1434 -18.6390 -18.6390 -14.5011 -14.5011 -14.4545 -14.4544 -8.1648 -8.1648 -7.7386 -7.7386 -7.5360 -7.5359 -7.4063 -7.4063 -2.9846 -2.9846 -2.7974 -2.7968 -2.4632 -2.4632 1.5450 1.5450 1.5479 1.5489 1.9585 1.9585 1.9731 1.9763 2.5965 2.5965 2.6411 2.6411 7.7474 7.7474 9.4990 9.4990 9.7047 9.7094 10.0005 10.0005 k = 0.1121 0.1045 0.0979 ( 3425 PWs) bands (ev): -24.1437 -24.1437 -18.6431 -18.6431 -14.4976 -14.4976 -14.4509 -14.4509 -8.1468 -8.1468 -7.7358 -7.7358 -7.5345 -7.5345 -7.4041 -7.4041 -3.0034 -3.0034 -2.8165 -2.8160 -2.4771 -2.4771 1.5605 1.5605 1.5632 1.5642 1.9502 1.9502 1.9651 1.9683 2.5872 2.5872 2.6348 2.6348 7.7509 7.7509 9.5374 9.5374 9.7453 9.7497 9.9623 9.9623 k = 0.1034 0.0965 0.0904 ( 3425 PWs) bands (ev): -24.1439 -24.1439 -18.6469 -18.6469 -14.4942 -14.4942 -14.4476 -14.4476 -8.1301 -8.1301 -7.7331 -7.7331 -7.5332 -7.5332 -7.4020 -7.4020 -3.0210 -3.0210 -2.8343 -2.8339 -2.4903 -2.4903 1.5754 1.5754 1.5777 1.5788 1.9424 1.9424 1.9575 1.9606 2.5789 2.5789 2.6290 2.6290 7.7535 7.7535 9.5729 9.5729 9.7832 9.7873 9.9273 9.9273 k = 0.0948 0.0884 0.0828 ( 3431 PWs) bands (ev): -24.1442 -24.1442 -18.6504 -18.6504 -14.4911 -14.4911 -14.4446 -14.4446 -8.1146 -8.1146 -7.7304 -7.7304 -7.5320 -7.5320 -7.3999 -7.3999 -3.0374 -3.0374 -2.8509 -2.8505 -2.5028 -2.5028 1.5896 1.5896 1.5917 1.5928 1.9348 1.9348 1.9503 1.9532 2.5715 2.5715 2.6235 2.6235 7.7553 7.7553 9.6052 9.6052 9.8183 9.8222 9.8957 9.8957 k = 0.0862 0.0804 0.0753 ( 3437 PWs) bands (ev): -24.1445 -24.1445 -18.6536 -18.6536 -14.4883 -14.4883 -14.4417 -14.4417 -8.1005 -8.1005 -7.7279 -7.7279 -7.5310 -7.5309 -7.3978 -7.3978 -3.0526 -3.0526 -2.8662 -2.8658 -2.5145 -2.5145 1.6031 1.6031 1.6049 1.6060 1.9277 1.9277 1.9434 1.9462 2.5650 2.5650 2.6185 2.6185 7.7565 7.7565 9.6340 9.6340 9.8505 9.8541 9.8676 9.8676 k = 0.0776 0.0724 0.0678 ( 3440 PWs) bands (ev): -24.1447 -24.1447 -18.6566 -18.6566 -14.4856 -14.4856 -14.4391 -14.4391 -8.0878 -8.0878 -7.7254 -7.7254 -7.5300 -7.5299 -7.3959 -7.3959 -3.0664 -3.0664 -2.8802 -2.8798 -2.5253 -2.5253 1.6157 1.6157 1.6172 1.6184 1.9209 1.9209 1.9370 1.9397 2.5592 2.5592 2.6139 2.6139 7.7572 7.7572 9.6588 9.6588 9.8437 9.8437 9.8800 9.8832 k = 0.0690 0.0643 0.0602 ( 3440 PWs) bands (ev): -24.1449 -24.1449 -18.6592 -18.6592 -14.4833 -14.4833 -14.4368 -14.4368 -8.0764 -8.0764 -7.7231 -7.7231 -7.5291 -7.5290 -7.3939 -7.3939 -3.0788 -3.0788 -2.8928 -2.8925 -2.5352 -2.5352 1.6275 1.6275 1.6287 1.6299 1.9146 1.9146 1.9311 1.9336 2.5542 2.5542 2.6097 2.6097 7.7575 7.7575 9.6789 9.6789 9.8246 9.8246 9.9064 9.9094 k = 0.0603 0.0563 0.0527 ( 3431 PWs) bands (ev): -24.1451 -24.1451 -18.6616 -18.6616 -14.4811 -14.4811 -14.4347 -14.4347 -8.0664 -8.0664 -7.7210 -7.7210 -7.5283 -7.5283 -7.3921 -7.3921 -3.0899 -3.0899 -2.9040 -2.9037 -2.5441 -2.5441 1.6382 1.6382 1.6392 1.6403 1.9088 1.9088 1.9256 1.9279 2.5500 2.5500 2.6060 2.6060 7.7575 7.7575 9.6931 9.6931 9.8114 9.8114 9.9299 9.9325 k = 0.0517 0.0482 0.0452 ( 3431 PWs) bands (ev): -24.1452 -24.1452 -18.6636 -18.6636 -14.4793 -14.4793 -14.4328 -14.4328 -8.0578 -8.0578 -7.7191 -7.7191 -7.5276 -7.5276 -7.3905 -7.3905 -3.0996 -3.0996 -2.9137 -2.9135 -2.5519 -2.5519 1.6479 1.6479 1.6486 1.6497 1.9035 1.9035 1.9207 1.9228 2.5463 2.5463 2.6028 2.6028 7.7573 7.7573 9.7004 9.7004 9.8050 9.8050 9.9504 9.9526 k = 0.0431 0.0402 0.0377 ( 3434 PWs) bands (ev): -24.1453 -24.1453 -18.6654 -18.6654 -14.4777 -14.4777 -14.4313 -14.4313 -8.0505 -8.0505 -7.7175 -7.7175 -7.5270 -7.5270 -7.3891 -7.3891 -3.1078 -3.1078 -2.9220 -2.9218 -2.5586 -2.5586 1.6564 1.6564 1.6569 1.6578 1.8988 1.8988 1.9164 1.9182 2.5433 2.5433 2.6001 2.6001 7.7570 7.7570 9.7014 9.7014 9.8049 9.8049 9.9678 9.9697 k = 0.0345 0.0322 0.0301 ( 3428 PWs) bands (ev): -24.1455 -24.1455 -18.6668 -18.6668 -14.4764 -14.4764 -14.4300 -14.4300 -8.0446 -8.0446 -7.7161 -7.7161 -7.5265 -7.5265 -7.3878 -7.3878 -3.1145 -3.1145 -2.9288 -2.9286 -2.5641 -2.5641 1.6635 1.6635 1.6638 1.6646 1.8948 1.8948 1.9128 1.9143 2.5409 2.5409 2.5979 2.5979 7.7566 7.7566 9.6985 9.6985 9.8085 9.8085 9.9821 9.9836 k = 0.0259 0.0241 0.0226 ( 3422 PWs) bands (ev): -24.1455 -24.1455 -18.6679 -18.6679 -14.4754 -14.4754 -14.4290 -14.4290 -8.0401 -8.0401 -7.7150 -7.7150 -7.5261 -7.5261 -7.3868 -7.3868 -3.1198 -3.1198 -2.9341 -2.9339 -2.5685 -2.5685 1.6692 1.6692 1.6694 1.6700 1.8916 1.8916 1.9099 1.9111 2.5391 2.5391 2.5961 2.5961 7.7562 7.7562 9.6943 9.6943 9.8134 9.8134 9.9933 9.9944 k = 0.0172 0.0161 0.0151 ( 3422 PWs) bands (ev): -24.1456 -24.1456 -18.6687 -18.6687 -14.4747 -14.4747 -14.4282 -14.4282 -8.0368 -8.0368 -7.7141 -7.7141 -7.5259 -7.5259 -7.3861 -7.3861 -3.1236 -3.1236 -2.9379 -2.9378 -2.5716 -2.5716 1.6734 1.6734 1.6735 1.6739 1.8892 1.8892 1.9079 1.9087 2.5378 2.5378 2.5948 2.5948 7.7559 7.7559 9.6904 9.6904 9.8177 9.8177 10.0013 10.0021 k = 0.0086 0.0080 0.0075 ( 3431 PWs) bands (ev): -24.1456 -24.1456 -18.6692 -18.6692 -14.4742 -14.4742 -14.4278 -14.4278 -8.0349 -8.0349 -7.7137 -7.7137 -7.5257 -7.5257 -7.3856 -7.3856 -3.1258 -3.1258 -2.9401 -2.9401 -2.5735 -2.5735 1.6759 1.6759 1.6760 1.6762 1.8877 1.8877 1.9067 1.9071 2.5370 2.5370 2.5941 2.5941 7.7557 7.7557 9.6878 9.6878 9.8205 9.8205 10.0062 10.0066 k = 0.0000 0.0000 0.0000 ( 3425 PWs) bands (ev): -24.1456 -24.1456 -18.6694 -18.6694 -14.4741 -14.4741 -14.4277 -14.4277 -8.0342 -8.0342 -7.7135 -7.7135 -7.5257 -7.5257 -7.3855 -7.3855 -3.1266 -3.1266 -2.9409 -2.9409 -2.5742 -2.5742 1.6768 1.6768 1.6769 1.6769 1.8872 1.8872 1.9065 1.9065 2.5368 2.5368 2.5938 2.5938 7.7557 7.7557 9.6869 9.6869 9.8216 9.8216 10.0080 10.0080 k = 0.0000 0.0000 0.0000 ( 3425 PWs) bands (ev): -24.1456 -24.1456 -18.6694 -18.6694 -14.4741 -14.4741 -14.4277 -14.4277 -8.0342 -8.0342 -7.7135 -7.7135 -7.5257 -7.5257 -7.3855 -7.3855 -3.1266 -3.1266 -2.9409 -2.9409 -2.5742 -2.5742 1.6768 1.6768 1.6769 1.6769 1.8872 1.8872 1.9065 1.9065 2.5368 2.5368 2.5938 2.5938 7.7557 7.7557 9.6869 9.6869 9.8216 9.8216 10.0080 10.0080 k = 0.0094-0.0007-0.0100 ( 3427 PWs) bands (ev): -24.1456 -24.1456 -18.6693 -18.6692 -14.4744 -14.4741 -14.4278 -14.4278 -8.0389 -8.0299 -7.7224 -7.7048 -7.5258 -7.5257 -7.3900 -7.3812 -3.1388 -3.1152 -2.9418 -2.9415 -2.5835 -2.5585 1.6762 1.6764 1.6769 1.6771 1.8853 1.8868 1.9053 1.9054 2.5370 2.5394 2.5931 2.5934 7.7565 7.7577 9.6790 9.6957 9.8119 9.8310 10.0079 10.0079 k = 0.0188-0.0013-0.0201 ( 3429 PWs) bands (ev): -24.1456 -24.1456 -18.6689 -18.6688 -14.4750 -14.4744 -14.4283 -14.4282 -8.0438 -8.0259 -7.7315 -7.6963 -7.5260 -7.5259 -7.3947 -7.3772 -3.1519 -3.1048 -2.9450 -2.9430 -2.5859 -2.5375 1.6750 1.6757 1.6765 1.6772 1.8804 1.8838 1.9025 1.9032 2.5399 2.5446 2.5914 2.5919 7.7601 7.7625 9.6719 9.7057 9.8017 9.8405 10.0074 10.0075 k = 0.0282-0.0020-0.0301 ( 3435 PWs) bands (ev): -24.1455 -24.1455 -18.6683 -18.6681 -14.4759 -14.4750 -14.4290 -14.4289 -8.0490 -8.0224 -7.7406 -7.6884 -7.5265 -7.5263 -7.3995 -7.3736 -3.1657 -3.0952 -2.9508 -2.9443 -2.5812 -2.5118 1.6730 1.6744 1.6756 1.6770 1.8716 1.8769 1.8998 1.9013 2.5453 2.5523 2.5885 2.5894 7.7664 7.7701 9.6651 9.7166 9.7912 9.8503 10.0066 10.0070 k = 0.0376-0.0026-0.0402 ( 3435 PWs) bands (ev): -24.1455 -24.1455 -18.6674 -18.6672 -14.4771 -14.4759 -14.4301 -14.4299 -8.0544 -8.0195 -7.7495 -7.6809 -7.5272 -7.5267 -7.4042 -7.3704 -3.1799 -3.0864 -2.9590 -2.9450 -2.5698 -2.4825 1.6698 1.6718 1.6747 1.6766 1.8591 1.8658 1.8982 1.9002 2.5530 2.5620 2.5847 2.5859 7.7754 7.7803 9.6582 9.7275 9.7810 9.8605 10.0057 10.0068 k = 0.0469-0.0033-0.0502 ( 3431 PWs) bands (ev): -24.1454 -24.1454 -18.6663 -18.6661 -14.4787 -14.4771 -14.4315 -14.4310 -8.0599 -8.0172 -7.7582 -7.6741 -7.5283 -7.5272 -7.4087 -7.3675 -3.1944 -3.0786 -2.9688 -2.9444 -2.5524 -2.4501 1.6647 1.6673 1.6736 1.6759 1.8443 1.8519 1.8975 1.8998 2.5624 2.5733 2.5799 2.5818 7.7869 7.7929 9.6508 9.7347 9.7745 9.8713 10.0050 10.0072 k = 0.0563-0.0039-0.0603 ( 3431 PWs) bands (ev): -24.1452 -24.1452 -18.6649 -18.6646 -14.4806 -14.4786 -14.4331 -14.4323 -8.0655 -8.0156 -7.7665 -7.6680 -7.5297 -7.5278 -7.4130 -7.3652 -3.2088 -3.0718 -2.9793 -2.9423 -2.5300 -2.4154 1.6568 1.6600 1.6723 1.6749 1.8288 1.8368 1.8972 1.8998 2.5709 2.5745 2.5781 2.5871 7.8007 7.8079 9.6422 9.7306 9.7788 9.8826 10.0047 10.0087 k = 0.0657-0.0046-0.0703 ( 3421 PWs) bands (ev): -24.1451 -24.1451 -18.6633 -18.6630 -14.4829 -14.4804 -14.4350 -14.4337 -8.0712 -8.0149 -7.7744 -7.6627 -7.5316 -7.5286 -7.4168 -7.3632 -3.2229 -3.0664 -2.9893 -2.9386 -2.5034 -2.3786 1.6449 1.6488 1.6707 1.6735 1.8143 1.8224 1.8974 1.9002 2.5671 2.5688 2.5879 2.6009 7.8167 7.8250 9.6319 9.7167 9.7917 9.8939 10.0053 10.0124 k = 0.0751-0.0053-0.0804 ( 3421 PWs) bands (ev): -24.1449 -24.1449 -18.6614 -18.6611 -14.4856 -14.4825 -14.4372 -14.4352 -8.0770 -8.0151 -7.7817 -7.6584 -7.5340 -7.5294 -7.4200 -7.3618 -3.2364 -3.0634 -2.9973 -2.9332 -2.4734 -2.3403 1.6282 1.6329 1.6687 1.6716 1.8022 1.8101 1.8980 1.9011 2.5601 2.5621 2.6012 2.6157 7.8346 7.8439 9.6195 9.6979 9.8074 9.9045 10.0076 10.0193 k = 0.0845-0.0059-0.0904 ( 3419 PWs) bands (ev): -24.1447 -24.1447 -18.6593 -18.6589 -14.4887 -14.4849 -14.4395 -14.4369 -8.0828 -8.0163 -7.7883 -7.6551 -7.5369 -7.5304 -7.4227 -7.3608 -3.2492 -3.0637 -3.0015 -2.9260 -2.4408 -2.3008 1.6062 1.6117 1.6662 1.6693 1.7933 1.8008 1.8990 1.9023 2.5525 2.5548 2.6154 2.6310 7.8540 7.8643 9.6047 9.6759 9.8229 9.9134 10.0127 10.0307 k = 0.0939-0.0066-0.1005 ( 3421 PWs) bands (ev): -24.1445 -24.1445 -18.6570 -18.6565 -14.4923 -14.4876 -14.4421 -14.4386 -8.0888 -8.0187 -7.7941 -7.6530 -7.5401 -7.5315 -7.4246 -7.3603 -3.2611 -3.0677 -3.0011 -2.9171 -2.4061 -2.2604 1.5792 1.5855 1.6632 1.6665 1.7877 1.7948 1.9006 1.9040 2.5444 2.5470 2.6302 2.6468 7.8749 7.8860 9.5870 9.6514 9.8361 9.9196 10.0222 10.0476 k = 0.1033-0.0072-0.1105 ( 3427 PWs) bands (ev): -24.1443 -24.1443 -18.6544 -18.6539 -14.4962 -14.4906 -14.4448 -14.4403 -8.0948 -8.0223 -7.7991 -7.6521 -7.5437 -7.5327 -7.4260 -7.3603 -3.2718 -3.0743 -2.9968 -2.9067 -2.3699 -2.2194 1.5481 1.5551 1.6596 1.6630 1.7848 1.7915 1.9027 1.9063 2.5360 2.5389 2.6455 2.6629 7.8968 7.9087 9.5663 9.6245 9.8454 9.9228 10.0377 10.0701 k = 0.1127-0.0079-0.1205 ( 3427 PWs) bands (ev): -24.1440 -24.1440 -18.6516 -18.6511 -14.5006 -14.4940 -14.4476 -14.4421 -8.1009 -8.0271 -7.8032 -7.6525 -7.5473 -7.5340 -7.4267 -7.3607 -3.2813 -3.0822 -2.9896 -2.8946 -2.3326 -2.1780 1.5140 1.5214 1.6554 1.6589 1.7839 1.7904 1.9054 1.9091 2.5275 2.5307 2.6610 2.6791 7.9194 7.9321 9.5424 9.5953 9.8499 9.9227 10.0602 10.0979 k = 0.1220-0.0085-0.1306 ( 3435 PWs) bands (ev): -24.1438 -24.1438 -18.6486 -18.6481 -14.5053 -14.4977 -14.4506 -14.4439 -8.1071 -8.0331 -7.8064 -7.6544 -7.5509 -7.5354 -7.4270 -7.3617 -3.2896 -3.0903 -2.9804 -2.8811 -2.2946 -2.1364 1.4775 1.4854 1.6504 1.6540 1.7845 1.7909 1.9089 1.9127 2.5190 2.5224 2.6767 2.6955 7.9425 7.9558 9.5153 9.5641 9.8496 9.9196 10.0895 10.1304 k = 0.1314-0.0092-0.1406 ( 3439 PWs) bands (ev): -24.1435 -24.1435 -18.6454 -18.6449 -14.5104 -14.5017 -14.4536 -14.4458 -8.1134 -8.0402 -7.8087 -7.6576 -7.5542 -7.5369 -7.4270 -7.3632 -3.2965 -3.0980 -2.9695 -2.8661 -2.2561 -2.0949 1.4396 1.4478 1.6447 1.6485 1.7862 1.7926 1.9131 1.9169 2.5106 2.5143 2.6925 2.7119 7.9657 7.9795 9.4851 9.5310 9.8454 9.9139 10.1248 10.1671 k = 0.1408-0.0098-0.1507 ( 3441 PWs) bands (ev): -24.1432 -24.1432 -18.6420 -18.6414 -14.5158 -14.5060 -14.4566 -14.4477 -8.1198 -8.0485 -7.8102 -7.6623 -7.5570 -7.5385 -7.4267 -7.3652 -3.3021 -3.1050 -2.9571 -2.8497 -2.2175 -2.0536 1.4009 1.4092 1.6382 1.6421 1.7885 1.7950 1.9181 1.9218 2.5024 2.5064 2.7085 2.7284 7.9887 8.0028 9.4517 9.4962 9.8378 9.9057 10.1650 10.2076 k = 0.1502-0.0105-0.1607 ( 3435 PWs) bands (ev): -24.1429 -24.1429 -18.6384 -18.6378 -14.5215 -14.5106 -14.4597 -14.4497 -8.1264 -8.0579 -7.8110 -7.6681 -7.5595 -7.5401 -7.4263 -7.3676 -3.3063 -3.1111 -2.9434 -2.8319 -2.1790 -2.0129 1.3617 1.3702 1.6309 1.6350 1.7914 1.7979 1.9239 1.9274 2.4947 2.4989 2.7247 2.7451 8.0112 8.0255 9.4154 9.4596 9.8273 9.8954 10.2095 10.2514 k = 0.1596-0.0112-0.1708 ( 3433 PWs) bands (ev): -24.1426 -24.1426 -18.6347 -18.6340 -14.5274 -14.5155 -14.4629 -14.4517 -8.1332 -8.0681 -7.8110 -7.6751 -7.5615 -7.5419 -7.4260 -7.3705 -3.3093 -3.1163 -2.9283 -2.8129 -2.1409 -1.9729 1.3226 1.3312 1.6227 1.6270 1.7945 1.8012 1.9304 1.9336 2.4875 2.4920 2.7410 2.7618 8.0329 8.0472 9.3763 9.4214 9.8144 9.8828 10.2575 10.2982 k = 0.1690-0.0118-0.1808 ( 3433 PWs) bands (ev): -24.1423 -24.1423 -18.6308 -18.6301 -14.5336 -14.5206 -14.4660 -14.4537 -8.1402 -8.0792 -7.8105 -7.6829 -7.5630 -7.5436 -7.4259 -7.3740 -3.3109 -3.1205 -2.9118 -2.7926 -2.1035 -1.9338 1.2840 1.2926 1.6138 1.6182 1.7979 1.8048 1.9376 1.9405 2.4809 2.4856 2.7575 2.7787 8.0535 8.0675 9.3347 9.3816 9.7991 9.8683 10.3086 10.3477 k = 0.1784-0.0125-0.1909 ( 3425 PWs) bands (ev): -24.1420 -24.1420 -18.6267 -18.6260 -14.5399 -14.5260 -14.4692 -14.4559 -8.1474 -8.0910 -7.8095 -7.6914 -7.5642 -7.5454 -7.4260 -7.3778 -3.3113 -3.1238 -2.8940 -2.7710 -2.0669 -1.8958 1.2461 1.2548 1.6041 1.6087 1.8015 1.8085 1.9454 1.9480 2.4750 2.4800 2.7741 2.7957 8.0727 8.0862 9.2909 9.3402 9.7818 9.8517 10.3621 10.3996 k = 0.1878-0.0131-0.2009 ( 3425 PWs) bands (ev): -24.1417 -24.1417 -18.6225 -18.6218 -14.5463 -14.5315 -14.4724 -14.4581 -8.1549 -8.1035 -7.8081 -7.7003 -7.5651 -7.5473 -7.4264 -7.3822 -3.3106 -3.1263 -2.8748 -2.7483 -2.0313 -1.8591 1.2094 1.2181 1.5936 1.5985 1.8052 1.8124 1.9537 1.9559 2.4700 2.4752 2.7910 2.8130 8.0902 8.1029 9.2450 9.2974 9.7624 9.8331 10.4178 10.4535 k = 0.1971-0.0138-0.2110 ( 3421 PWs) bands (ev): -24.1413 -24.1413 -18.6181 -18.6174 -14.5529 -14.5372 -14.4756 -14.4604 -8.1627 -8.1164 -7.8064 -7.7095 -7.5658 -7.5491 -7.4272 -7.3869 -3.3088 -3.1279 -2.8542 -2.7244 -1.9971 -1.8239 1.1740 1.1827 1.5825 1.5875 1.8090 1.8164 1.9625 1.9642 2.4659 2.4714 2.8082 2.8305 8.1057 8.1174 9.1975 9.2533 9.7413 9.8126 10.4752 10.5090 k = 0.2065-0.0144-0.2210 ( 3417 PWs) bands (ev): -24.1410 -24.1410 -18.6137 -18.6129 -14.5595 -14.5430 -14.4788 -14.4628 -8.1708 -8.1298 -7.8045 -7.7187 -7.5663 -7.5509 -7.4284 -7.3921 -3.3060 -3.1287 -2.8324 -2.6995 -1.9644 -1.7903 1.1403 1.1489 1.5707 1.5759 1.8129 1.8205 1.9716 1.9728 2.4628 2.4684 2.8257 2.8482 8.1189 8.1292 9.1485 9.2079 9.7185 9.7903 10.5338 10.5657 k = 0.2159-0.0151-0.2311 ( 3415 PWs) bands (ev): -24.1407 -24.1407 -18.6091 -18.6083 -14.5661 -14.5489 -14.4821 -14.4653 -8.1792 -8.1435 -7.8023 -7.7279 -7.5667 -7.5527 -7.4302 -7.3976 -3.3022 -3.1289 -2.8092 -2.6735 -1.9333 -1.7587 1.1085 1.1170 1.5583 1.5637 1.8170 1.8247 1.9810 1.9817 2.4607 2.4666 2.8434 2.8663 8.1294 8.1382 9.0982 9.1615 9.6941 9.7663 10.5932 10.6232 k = 0.2253-0.0158-0.2411 ( 3413 PWs) bands (ev): -24.1403 -24.1403 -18.6044 -18.6037 -14.5727 -14.5549 -14.4854 -14.4679 -8.1880 -8.1574 -7.8001 -7.7369 -7.5669 -7.5545 -7.4324 -7.4034 -3.2976 -3.1284 -2.7848 -2.6465 -1.9040 -1.7290 1.0787 1.0871 1.5454 1.5511 1.8212 1.8290 1.9903 1.9907 2.4598 2.4658 2.8615 2.8846 8.1371 8.1440 9.0470 9.1143 9.6685 9.7407 10.6530 10.6811 k = 0.2347-0.0164-0.2511 ( 3411 PWs) bands (ev): -24.1400 -24.1400 -18.5997 -18.5989 -14.5792 -14.5608 -14.4887 -14.4706 -8.1970 -8.1714 -7.7979 -7.7456 -7.5671 -7.5562 -7.4352 -7.4095 -3.2923 -3.1274 -2.7592 -2.6186 -1.8767 -1.7015 1.0512 1.0595 1.5320 1.5379 1.8255 1.8334 1.9994 2.0002 2.4601 2.4662 2.8799 2.9033 8.1414 8.1467 8.9949 9.0665 9.6418 9.7138 10.7126 10.7388 k = 0.2441-0.0171-0.2612 ( 3409 PWs) bands (ev): -24.1397 -24.1396 -18.5949 -18.5941 -14.5857 -14.5668 -14.4921 -14.4734 -8.2064 -8.1856 -7.7956 -7.7539 -7.5672 -7.5579 -7.4385 -7.4158 -3.2862 -3.1260 -2.7326 -2.5899 -1.8515 -1.6763 1.0261 1.0342 1.5183 1.5244 1.8300 1.8380 2.0083 2.0097 2.4615 2.4677 2.8987 2.9223 8.1414 8.1466 8.9424 9.0182 9.6143 9.6858 10.7715 10.7958 k = 0.2535-0.0177-0.2712 ( 3405 PWs) bands (ev): -24.1393 -24.1393 -18.5901 -18.5893 -14.5920 -14.5726 -14.4956 -14.4763 -8.2160 -8.1997 -7.7936 -7.7616 -7.5674 -7.5594 -7.4424 -7.4222 -3.2796 -3.1241 -2.7049 -2.5604 -1.8286 -1.6535 1.0035 1.0115 1.5043 1.5106 1.8347 1.8427 2.0171 2.0191 2.4642 2.4705 2.9178 2.9417 8.1366 8.1437 8.8896 8.9697 9.5863 9.6569 10.8293 10.8517 k = 0.2629-0.0184-0.2813 ( 3405 PWs) bands (ev): -24.1390 -24.1390 -18.5853 -18.5845 -14.5982 -14.5785 -14.4990 -14.4793 -8.2259 -8.2138 -7.7918 -7.7686 -7.5676 -7.5608 -7.4470 -7.4287 -3.2725 -3.1219 -2.6763 -2.5303 -1.8080 -1.6331 0.9835 0.9913 1.4900 1.4966 1.8396 1.8475 2.0257 2.0284 2.4682 2.4745 2.9372 2.9612 8.1271 8.1376 8.8367 8.9212 9.5580 9.6274 10.8853 10.9059 k = 0.2722-0.0190-0.2913 ( 3407 PWs) bands (ev): -24.1387 -24.1387 -18.5804 -18.5796 -14.6043 -14.5841 -14.5025 -14.4824 -8.2361 -8.2277 -7.7908 -7.7746 -7.5679 -7.5619 -7.4521 -7.4352 -3.2649 -3.1194 -2.6468 -2.4996 -1.7898 -1.6153 0.9661 0.9737 1.4756 1.4825 1.8445 1.8524 2.0341 2.0374 2.4735 2.4798 2.9568 2.9810 8.1130 8.1278 8.7840 8.8729 9.5298 9.5976 10.9392 10.9579 k = 0.2816-0.0197-0.3014 ( 3407 PWs) bands (ev): -24.1384 -24.1384 -18.5756 -18.5748 -14.6101 -14.5897 -14.5061 -14.4856 -8.2465 -8.2413 -7.7915 -7.7785 -7.5684 -7.5628 -7.4577 -7.4416 -3.2570 -3.1167 -2.6167 -2.4684 -1.7740 -1.6001 0.9514 0.9589 1.4611 1.4683 1.8496 1.8573 2.0422 2.0462 2.4801 2.4864 2.9766 3.0010 8.0946 8.1140 8.7317 8.8248 9.5020 9.5679 10.9904 11.0074 k = 0.2910-0.0204-0.3114 ( 3411 PWs) bands (ev): -24.1381 -24.1381 -18.5708 -18.5700 -14.6157 -14.5951 -14.5096 -14.4889 -8.2573 -8.2544 -7.7944 -7.7799 -7.5692 -7.5633 -7.4638 -7.4479 -3.2488 -3.1139 -2.5860 -2.4368 -1.7607 -1.5875 0.9393 0.9466 1.4467 1.4541 1.8547 1.8623 2.0501 2.0548 2.4880 2.4942 2.9966 3.0211 8.0719 8.0961 8.6800 8.7771 9.4749 9.5385 11.0387 11.0540 k = 0.3004-0.0210-0.3215 ( 3407 PWs) bands (ev): -24.1378 -24.1378 -18.5660 -18.5652 -14.6211 -14.6003 -14.5131 -14.4922 -8.2690 -8.2662 -7.7987 -7.7796 -7.5702 -7.5635 -7.4701 -7.4541 -3.2403 -3.1109 -2.5549 -2.4050 -1.7499 -1.5774 0.9298 0.9369 1.4323 1.4399 1.8598 1.8672 2.0577 2.0630 2.4972 2.5033 3.0167 3.0413 8.0451 8.0742 8.6291 8.7298 9.4488 9.5097 11.0838 11.0973 k = 0.3098-0.0217-0.3315 ( 3407 PWs) bands (ev): -24.1375 -24.1375 -18.5613 -18.5605 -14.6261 -14.6054 -14.5167 -14.4957 -8.2814 -8.2770 -7.8032 -7.7789 -7.5714 -7.5635 -7.4767 -7.4604 -3.2317 -3.1079 -2.5234 -2.3731 -1.7415 -1.5699 0.9228 0.9298 1.4181 1.4259 1.8648 1.8720 2.0652 2.0710 2.5076 2.5136 3.0368 3.0614 8.0146 8.0484 8.5793 8.6830 9.4239 9.4819 11.1254 11.1374 k = 0.3192-0.0223-0.3416 ( 3407 PWs) bands (ev): -24.1372 -24.1372 -18.5567 -18.5559 -14.6309 -14.6102 -14.5203 -14.4992 -8.2937 -8.2874 -7.8076 -7.7783 -7.5727 -7.5633 -7.4833 -7.4667 -3.2230 -3.1048 -2.4916 -2.3410 -1.7354 -1.5648 0.9181 0.9250 1.4040 1.4121 1.8696 1.8766 2.0724 2.0789 2.5192 2.5249 3.0568 3.0814 7.9807 8.0189 8.5305 8.6366 9.4005 9.4553 11.1635 11.1740 k = 0.3286-0.0230-0.3516 ( 3415 PWs) bands (ev): -24.1370 -24.1370 -18.5522 -18.5514 -14.6354 -14.6148 -14.5238 -14.5028 -8.3055 -8.2977 -7.8116 -7.7778 -7.5740 -7.5630 -7.4898 -7.4730 -3.2143 -3.1018 -2.4598 -2.3091 -1.7317 -1.5621 0.9157 0.9225 1.3903 1.3986 1.8742 1.8809 2.0796 2.0865 2.5319 2.5374 3.0767 3.1011 7.9440 7.9859 8.4829 8.5905 9.3785 9.4300 11.1982 11.2074 k = 0.3380-0.0236-0.3616 ( 3415 PWs) bands (ev): -24.1367 -24.1367 -18.5478 -18.5471 -14.6396 -14.6191 -14.5273 -14.5064 -8.3169 -8.3078 -7.8153 -7.7776 -7.5752 -7.5627 -7.4960 -7.4793 -3.2055 -3.0988 -2.4280 -2.2772 -1.7302 -1.5617 0.9152 0.9221 1.3769 1.3854 1.8784 1.8849 2.0867 2.0940 2.5455 2.5508 3.0963 3.1205 7.9051 7.9500 8.4366 8.5449 9.3582 9.4063 11.2296 11.2375 k = 0.3474-0.0243-0.3717 ( 3421 PWs) bands (ev): -24.1365 -24.1365 -18.5435 -18.5428 -14.6435 -14.6233 -14.5307 -14.5101 -8.3277 -8.3176 -7.8186 -7.7778 -7.5765 -7.5623 -7.5020 -7.4856 -3.1968 -3.0960 -2.3964 -2.2456 -1.7309 -1.5634 0.9167 0.9236 1.3639 1.3726 1.8822 1.8884 2.0939 2.1015 2.5600 2.5650 3.1155 3.1395 7.8644 7.9116 8.3917 8.4997 9.3396 9.3842 11.2578 11.2646 k = 0.3567-0.0249-0.3817 ( 3415 PWs) bands (ev): -24.1362 -24.1362 -18.5394 -18.5387 -14.6470 -14.6272 -14.5340 -14.5138 -8.3379 -8.3271 -7.8214 -7.7783 -7.5778 -7.5618 -7.5077 -7.4919 -3.1881 -3.0933 -2.3649 -2.2142 -1.7335 -1.5671 0.9198 0.9268 1.3513 1.3602 1.8854 1.8914 2.1011 2.1089 2.5753 2.5800 3.1343 3.1579 7.8227 7.8714 8.3484 8.4550 9.3227 9.3638 11.2831 11.2889 k = 0.3661-0.0256-0.3918 ( 3415 PWs) bands (ev): -24.1360 -24.1360 -18.5354 -18.5348 -14.6502 -14.6308 -14.5372 -14.5175 -8.3476 -8.3363 -7.8239 -7.7792 -7.5790 -7.5613 -7.5129 -7.4982 -3.1797 -3.0908 -2.3338 -2.1832 -1.7380 -1.5728 0.9243 0.9314 1.3392 1.3482 1.8881 1.8938 2.1084 2.1163 2.5912 2.5955 3.1526 3.1756 7.7805 7.8298 8.3067 8.4110 9.3074 9.3451 11.3057 11.3107 k = 0.3755-0.0263-0.4018 ( 3415 PWs) bands (ev): -24.1358 -24.1358 -18.5317 -18.5311 -14.6530 -14.6342 -14.5403 -14.5211 -8.3566 -8.3451 -7.8260 -7.7806 -7.5801 -7.5608 -7.5176 -7.5043 -3.1713 -3.0885 -2.3030 -2.1527 -1.7443 -1.5802 0.9301 0.9373 1.3276 1.3367 1.8902 1.8956 2.1157 2.1237 2.6074 2.6114 3.1702 3.1925 7.7384 7.7876 8.2668 8.3679 9.2937 9.3280 11.3258 11.3301 k = 0.3849-0.0269-0.4119 ( 3413 PWs) bands (ev): -24.1356 -24.1356 -18.5281 -18.5276 -14.6555 -14.6374 -14.5432 -14.5247 -8.3649 -8.3534 -7.8278 -7.7823 -7.5811 -7.5603 -7.5219 -7.5104 -3.1632 -3.0865 -2.2727 -2.1226 -1.7522 -1.5893 0.9369 0.9441 1.3166 1.3257 1.8917 1.8968 2.1232 2.1310 2.6238 2.6274 3.1870 3.2086 7.6971 7.7453 8.2290 8.3259 9.2814 9.3125 11.3437 11.3474 k = 0.3943-0.0276-0.4219 ( 3414 PWs) bands (ev): -24.1355 -24.1355 -18.5248 -18.5243 -14.6577 -14.6404 -14.5460 -14.5283 -8.3726 -8.3613 -7.8292 -7.7844 -7.5820 -7.5598 -7.5258 -7.5163 -3.1554 -3.0848 -2.2429 -2.0931 -1.7616 -1.5999 0.9444 0.9517 1.3062 1.3153 1.8926 1.8974 2.1307 2.1382 2.6402 2.6435 3.2029 3.2236 7.6569 7.7035 8.1933 8.2852 9.2706 9.2985 11.3596 11.3628 k = 0.4037-0.0282-0.4320 ( 3412 PWs) bands (ev): -24.1353 -24.1353 -18.5217 -18.5212 -14.6595 -14.6431 -14.5485 -14.5318 -8.3796 -8.3686 -7.8302 -7.7868 -7.5827 -7.5593 -7.5291 -7.5220 -3.1478 -3.0834 -2.2138 -2.0643 -1.7723 -1.6119 0.9526 0.9599 1.2964 1.3054 1.8930 1.8975 2.1381 2.1452 2.6564 2.6593 3.2179 3.2375 7.6184 7.6629 8.1600 8.2462 9.2611 9.2860 11.3736 11.3764 k = 0.4131-0.0289-0.4420 ( 3412 PWs) bands (ev): -24.1352 -24.1352 -18.5188 -18.5183 -14.6610 -14.6457 -14.5508 -14.5352 -8.3858 -8.3755 -7.8308 -7.7896 -7.5832 -7.5588 -7.5322 -7.5274 -3.1405 -3.0823 -2.1852 -2.0361 -1.7843 -1.6252 0.9610 0.9682 1.2874 1.2962 1.8930 1.8971 2.1453 2.1520 2.6722 2.6746 3.2319 3.2503 7.5822 7.6239 8.1293 8.2091 9.2529 9.2748 11.3860 11.3885 k = 0.4225-0.0295-0.4521 ( 3408 PWs) bands (ev): -24.1350 -24.1350 -18.5162 -18.5158 -14.6621 -14.6480 -14.5528 -14.5384 -8.3914 -8.3818 -7.8310 -7.7926 -7.5833 -7.5585 -7.5349 -7.5324 -3.1336 -3.0816 -2.1573 -2.0086 -1.7974 -1.6396 0.9696 0.9766 1.2791 1.2876 1.8926 1.8963 2.1523 2.1585 2.6872 2.6893 3.2448 3.2618 7.5486 7.5870 8.1016 8.1744 9.2457 9.2650 11.3969 11.3990 k = 0.4318-0.0302-0.4621 ( 3410 PWs) bands (ev): -24.1349 -24.1349 -18.5138 -18.5135 -14.6630 -14.6502 -14.5546 -14.5415 -8.3962 -8.3875 -7.8309 -7.7958 -7.5832 -7.5583 -7.5378 -7.5364 -3.1270 -3.0812 -2.1301 -1.9821 -1.8113 -1.6552 0.9780 0.9847 1.2715 1.2796 1.8919 1.8953 2.1589 2.1645 2.7012 2.7030 3.2565 3.2719 7.5181 7.5528 8.0770 8.1421 9.2397 9.2563 11.4063 11.4081 k = 0.4412-0.0309-0.4722 ( 3410 PWs) bands (ev): -24.1348 -24.1348 -18.5117 -18.5114 -14.6636 -14.6523 -14.5560 -14.5444 -8.4004 -8.3926 -7.8304 -7.7992 -7.5828 -7.5586 -7.5415 -7.5387 -3.1209 -3.0813 -2.1036 -1.9567 -1.8258 -1.6718 0.9860 0.9923 1.2649 1.2723 1.8911 1.8940 2.1649 2.1699 2.7141 2.7156 3.2670 3.2806 7.4911 7.5217 8.0557 8.1128 9.2347 9.2488 11.4144 11.4160 k = 0.4506-0.0315-0.4822 ( 3410 PWs) bands (ev): -24.1347 -24.1347 -18.5099 -18.5097 -14.6639 -14.6541 -14.5571 -14.5471 -8.4038 -8.3970 -7.8296 -7.8026 -7.5820 -7.5594 -7.5446 -7.5405 -3.1151 -3.0818 -2.0778 -1.9333 -1.8399 -1.6893 0.9935 0.9992 1.2591 1.2658 1.8902 1.8927 2.1704 2.1746 2.7256 2.7267 3.2762 3.2880 7.4678 7.4940 8.0379 8.0865 9.2306 9.2423 11.4212 11.4225 k = 0.4600-0.0322-0.4922 ( 3416 PWs) bands (ev): -24.1347 -24.1347 -18.5085 -18.5082 -14.6639 -14.6558 -14.5578 -14.5496 -8.4064 -8.4009 -7.8284 -7.8060 -7.5809 -7.5610 -7.5466 -7.5421 -3.1097 -3.0828 -2.0528 -1.9142 -1.8513 -1.7077 1.0003 1.0052 1.2544 1.2601 1.8894 1.8914 2.1752 2.1786 2.7354 2.7363 3.2841 3.2938 7.4486 7.4701 8.0238 8.0636 9.2275 9.2369 11.4268 11.4279 k = 0.4694-0.0328-0.5023 ( 3412 PWs) bands (ev): -24.1346 -24.1346 -18.5073 -18.5071 -14.6637 -14.6574 -14.5582 -14.5517 -8.4084 -8.4041 -7.8268 -7.8094 -7.5795 -7.5634 -7.5475 -7.5434 -3.1048 -3.0842 -2.0286 -1.9069 -1.8524 -1.7269 1.0060 1.0100 1.2507 1.2554 1.8887 1.8902 2.1791 2.1818 2.7434 2.7440 3.2906 3.2982 7.4337 7.4504 8.0136 8.0443 9.2253 9.2324 11.4312 11.4320 k = 0.5306 0.4334-0.0655 ( 3412 PWs) bands (ev): -24.1346 -24.1346 -18.5073 -18.5071 -14.6637 -14.6574 -14.5582 -14.5517 -8.4084 -8.4041 -7.8268 -7.8094 -7.5795 -7.5634 -7.5475 -7.5434 -3.1048 -3.0842 -2.0286 -1.9069 -1.8524 -1.7269 1.0060 1.0100 1.2507 1.2554 1.8887 1.8903 2.1791 2.1818 2.7434 2.7440 3.2906 3.2982 7.4337 7.4504 8.0136 8.0443 9.2253 9.2324 11.4312 11.4320 k = 0.5230 0.4416-0.0655 ( 3414 PWs) bands (ev): -24.1346 -24.1346 -18.5065 -18.5064 -14.6633 -14.6586 -14.5582 -14.5533 -8.4095 -8.4062 -7.8253 -7.8121 -7.5780 -7.5656 -7.5477 -7.5444 -3.1012 -3.0857 -2.0095 -1.9130 -1.8424 -1.7430 1.0098 1.0129 1.2486 1.2522 1.8882 1.8894 2.1817 2.1837 2.7484 2.7489 3.2949 3.3007 7.4249 7.4375 8.0081 8.0313 9.2242 9.2295 11.4339 11.4346 k = 0.5153 0.4498-0.0655 ( 3416 PWs) bands (ev): -24.1345 -24.1345 -18.5060 -18.5059 -14.6628 -14.6597 -14.5580 -14.5547 -8.4101 -8.4079 -7.8235 -7.8147 -7.5764 -7.5680 -7.5476 -7.5453 -3.0978 -3.0875 -1.9910 -1.9251 -1.8274 -1.7595 1.0128 1.0149 1.2472 1.2497 1.8880 1.8887 2.1836 2.1850 2.7521 2.7524 3.2983 3.3021 7.4191 7.4276 8.0053 8.0208 9.2236 9.2271 11.4359 11.4363 k = 0.5077 0.4581-0.0655 ( 3426 PWs) bands (ev): -24.1345 -24.1345 -18.5057 -18.5056 -14.6622 -14.6606 -14.5575 -14.5559 -8.4102 -8.4091 -7.8216 -7.8172 -7.5745 -7.5703 -7.5472 -7.5460 -3.0948 -3.0896 -1.9731 -1.9398 -1.8107 -1.7764 1.0148 1.0159 1.2466 1.2479 1.8878 1.8882 2.1850 2.1856 2.7544 2.7545 3.3007 3.3026 7.4165 7.4207 8.0051 8.0129 9.2236 9.2253 11.4371 11.4374 k = 0.5000 0.4663-0.0655 ( 3428 PWs) bands (ev): -24.1345 -24.1345 -18.5055 -18.5055 -14.6615 -14.6615 -14.5568 -14.5568 -8.4099 -8.4099 -7.8195 -7.8195 -7.5725 -7.5725 -7.5467 -7.5467 -3.0920 -3.0920 -1.9560 -1.9560 -1.7936 -1.7936 1.0158 1.0158 1.2469 1.2469 1.8879 1.8879 2.1856 2.1856 2.7552 2.7552 3.3021 3.3021 7.4171 7.4171 8.0076 8.0076 9.2242 9.2242 11.4376 11.4376 k = 0.5000 0.4663-0.0655 ( 3428 PWs) bands (ev): -24.1345 -24.1345 -18.5055 -18.5055 -14.6615 -14.6615 -14.5568 -14.5568 -8.4099 -8.4099 -7.8195 -7.8195 -7.5725 -7.5725 -7.5467 -7.5467 -3.0920 -3.0920 -1.9560 -1.9560 -1.7936 -1.7936 1.0158 1.0158 1.2469 1.2469 1.8879 1.8879 2.1856 2.1856 2.7552 2.7552 3.3021 3.3021 7.4171 7.4171 8.0076 8.0076 9.2242 9.2242 11.4376 11.4376 k = 0.5010 0.4671-0.0519 ( 3419 PWs) bands (ev): -24.1345 -24.1345 -18.5054 -18.5054 -14.6615 -14.6614 -14.5570 -14.5568 -8.4115 -8.4109 -7.8208 -7.8181 -7.5729 -7.5721 -7.5475 -7.5459 -3.0932 -3.0872 -1.9587 -1.9532 -1.7942 -1.7927 1.0152 1.0153 1.2462 1.2463 1.8893 1.8894 2.1864 2.1866 2.7552 2.7556 3.3019 3.3033 7.4151 7.4174 8.0064 8.0070 9.2189 9.2233 11.4386 11.4393 k = 0.5019 0.4680-0.0382 ( 3421 PWs) bands (ev): -24.1345 -24.1345 -18.5050 -18.5049 -14.6614 -14.6613 -14.5575 -14.5572 -8.4157 -8.4144 -7.8220 -7.8167 -7.5734 -7.5718 -7.5483 -7.5450 -3.0908 -3.0786 -1.9613 -1.9503 -1.7945 -1.7916 1.0134 1.0135 1.2442 1.2444 1.8933 1.8935 2.1887 2.1892 2.7555 2.7563 3.3025 3.3052 7.4115 7.4161 8.0033 8.0045 9.2076 9.2162 11.4422 11.4435 k = 0.5029 0.4689-0.0246 ( 3415 PWs) bands (ev): -24.1345 -24.1345 -18.5044 -18.5043 -14.6613 -14.6612 -14.5582 -14.5577 -8.4224 -8.4203 -7.8231 -7.8152 -7.5738 -7.5717 -7.5490 -7.5441 -3.0848 -3.0665 -1.9637 -1.9473 -1.7947 -1.7902 1.0105 1.0106 1.2410 1.2414 1.8999 1.9002 2.1928 2.1934 2.7562 2.7574 3.3039 3.3081 7.4063 7.4132 7.9984 8.0002 9.1902 9.2030 11.4483 11.4503 k = 0.5038 0.4698-0.0109 ( 3415 PWs) bands (ev): -24.1344 -24.1344 -18.5035 -18.5033 -14.6612 -14.6609 -14.5592 -14.5586 -8.4314 -8.4287 -7.8242 -7.8138 -7.5743 -7.5716 -7.5498 -7.5431 -3.0752 -3.0509 -1.9660 -1.9443 -1.7947 -1.7886 1.0065 1.0067 1.2367 1.2371 1.9091 1.9095 2.1983 2.1992 2.7573 2.7589 3.3063 3.3118 7.3996 7.4087 7.9917 7.9941 9.1669 9.1839 11.4567 11.4594 k = 0.5048 0.4707 0.0027 ( 3407 PWs) bands (ev): -24.1343 -24.1343 -18.5023 -18.5021 -14.6610 -14.6607 -14.5605 -14.5597 -8.4426 -8.4394 -7.8252 -7.8124 -7.5749 -7.5718 -7.5506 -7.5420 -3.0623 -3.0318 -1.9682 -1.9412 -1.7945 -1.7866 1.0017 1.0019 1.2313 1.2318 1.9206 1.9211 2.2053 2.2064 2.7587 2.7607 3.3095 3.3163 7.3913 7.4027 7.9832 7.9862 9.1380 9.1590 11.4672 11.4706 k = 0.5057 0.4716 0.0164 ( 3407 PWs) bands (ev): -24.1342 -24.1342 -18.5009 -18.5007 -14.6608 -14.6604 -14.5620 -14.5610 -8.4560 -8.4522 -7.8262 -7.8111 -7.5755 -7.5722 -7.5513 -7.5408 -3.0462 -3.0094 -1.9703 -1.9381 -1.7941 -1.7844 0.9961 0.9965 1.2248 1.2255 1.9342 1.9349 2.2136 2.2150 2.7605 2.7629 3.3135 3.3217 7.3815 7.3951 7.9730 7.9766 9.1035 9.1284 11.4796 11.4837 k = 0.5067 0.4725 0.0300 ( 3405 PWs) bands (ev): -24.1341 -24.1341 -18.4993 -18.4990 -14.6605 -14.6600 -14.5637 -14.5626 -8.4712 -8.4670 -7.8272 -7.8099 -7.5762 -7.5729 -7.5520 -7.5395 -3.0270 -2.9839 -1.9723 -1.9350 -1.7936 -1.7819 0.9901 0.9905 1.2175 1.2182 1.9498 1.9506 2.2231 2.2247 2.7627 2.7655 3.3185 3.3280 7.3704 7.3861 7.9611 7.9654 9.0638 9.0925 11.4935 11.4983 k = 0.5077 0.4734 0.0437 ( 3408 PWs) bands (ev): -24.1340 -24.1340 -18.4974 -18.4971 -14.6602 -14.6597 -14.5656 -14.5644 -8.4882 -8.4835 -7.8282 -7.8090 -7.5771 -7.5738 -7.5526 -7.5382 -3.0049 -2.9555 -1.9741 -1.9320 -1.7930 -1.7791 0.9838 0.9842 1.2093 1.2101 1.9672 1.9681 2.2337 2.2355 2.7653 2.7685 3.3243 3.3352 7.3579 7.3756 7.9478 7.9527 9.0192 9.0515 11.5087 11.5141 k = 0.5086 0.4743 0.0573 ( 3405 PWs) bands (ev): -24.1339 -24.1339 -18.4954 -18.4951 -14.6599 -14.6593 -14.5677 -14.5664 -8.5066 -8.5015 -7.8293 -7.8082 -7.5781 -7.5749 -7.5532 -7.5368 -2.9802 -2.9244 -1.9759 -1.9290 -1.7923 -1.7761 0.9773 0.9779 1.2005 1.2014 1.9861 1.9871 2.2451 2.2472 2.7684 2.7719 3.3310 3.3432 7.3441 7.3639 7.9330 7.9386 8.9700 9.0057 11.5247 11.5308 k = 0.5096 0.4752 0.0710 ( 3405 PWs) bands (ev): -24.1338 -24.1338 -18.4931 -18.4928 -14.6596 -14.6589 -14.5700 -14.5686 -8.5264 -8.5210 -7.8304 -7.8076 -7.5793 -7.5763 -7.5537 -7.5355 -2.9530 -2.8907 -1.9776 -1.9261 -1.7915 -1.7728 0.9710 0.9715 1.1912 1.1921 2.0063 2.0075 2.2573 2.2596 2.7718 2.7757 3.3386 3.3520 7.3291 7.3509 7.9168 7.9231 8.9164 8.9553 11.5413 11.5480 k = 0.5105 0.4761 0.0846 ( 3399 PWs) bands (ev): -24.1336 -24.1336 -18.4907 -18.4903 -14.6592 -14.6584 -14.5724 -14.5710 -8.5472 -8.5415 -7.8316 -7.8073 -7.5806 -7.5778 -7.5541 -7.5342 -2.9237 -2.8548 -1.9793 -1.9233 -1.7907 -1.7693 0.9648 0.9655 1.1814 1.1823 2.0276 2.0290 2.2700 2.2726 2.7758 2.7800 3.3471 3.3618 7.3131 7.3367 7.8994 7.9064 8.8590 8.9009 11.5581 11.5653 k = 0.5115 0.4770 0.0983 ( 3395 PWs) bands (ev): -24.1335 -24.1335 -18.4881 -18.4877 -14.6588 -14.6580 -14.5750 -14.5735 -8.5689 -8.5630 -7.8328 -7.8072 -7.5821 -7.5795 -7.5544 -7.5330 -2.8925 -2.8170 -1.9809 -1.9207 -1.7899 -1.7656 0.9591 0.9598 1.1712 1.1723 2.0498 2.0514 2.2831 2.2859 2.7802 2.7848 3.3565 3.3724 7.2960 7.3214 7.8809 7.8887 8.7979 8.8426 11.5747 11.5824 k = 0.5124 0.4779 0.1119 ( 3394 PWs) bands (ev): -24.1333 -24.1333 -18.4854 -18.4849 -14.6585 -14.6575 -14.5776 -14.5761 -8.5914 -8.5852 -7.8341 -7.8073 -7.5838 -7.5814 -7.5547 -7.5319 -2.8596 -2.7774 -1.9825 -1.9181 -1.7891 -1.7619 0.9540 0.9547 1.1609 1.1619 2.0728 2.0745 2.2964 2.2994 2.7851 2.7900 3.3667 3.3838 7.2780 7.3051 7.8614 7.8700 8.7337 8.7809 11.5908 11.5990 k = 0.5134 0.4787 0.1256 ( 3395 PWs) bands (ev): -24.1332 -24.1332 -18.4825 -18.4820 -14.6581 -14.6571 -14.5804 -14.5788 -8.6143 -8.6080 -7.8354 -7.8078 -7.5856 -7.5833 -7.5549 -7.5310 -2.8254 -2.7364 -1.9841 -1.9157 -1.7883 -1.7580 0.9495 0.9503 1.1504 1.1514 2.0962 2.0981 2.3098 2.3131 2.7904 2.7956 3.3778 3.3960 7.2592 7.2880 7.8411 7.8505 8.6667 8.7162 11.6063 11.6148 k = 0.5143 0.4796 0.1392 ( 3397 PWs) bands (ev): -24.1330 -24.1330 -18.4795 -18.4791 -14.6578 -14.6567 -14.5831 -14.5816 -8.6375 -8.6311 -7.8368 -7.8084 -7.5876 -7.5854 -7.5551 -7.5302 -2.7901 -2.6942 -1.9858 -1.9134 -1.7877 -1.7542 0.9458 0.9466 1.1398 1.1409 2.1200 2.1220 2.3231 2.3266 2.7963 2.8018 3.3898 3.4091 7.2396 7.2700 7.8200 7.8303 8.5974 8.6489 11.6207 11.6295 k = 0.5153 0.4805 0.1529 ( 3403 PWs) bands (ev): -24.1328 -24.1328 -18.4765 -18.4760 -14.6576 -14.6563 -14.5859 -14.5844 -8.6609 -8.6544 -7.8382 -7.8093 -7.5896 -7.5876 -7.5553 -7.5296 -2.7540 -2.6512 -1.9876 -1.9112 -1.7871 -1.7505 0.9429 0.9437 1.1293 1.1304 2.1440 2.1461 2.3362 2.3399 2.8027 2.8083 3.4026 3.4229 7.2194 7.2513 7.7983 7.8095 8.5262 8.5794 11.6340 11.6430 k = 0.5163 0.4814 0.1665 ( 3413 PWs) bands (ev): -24.1326 -24.1326 -18.4734 -18.4729 -14.6573 -14.6560 -14.5887 -14.5872 -8.6842 -8.6777 -7.8396 -7.8104 -7.5917 -7.5898 -7.5555 -7.5293 -2.7174 -2.6076 -1.9894 -1.9092 -1.7868 -1.7469 0.9409 0.9417 1.1189 1.1200 2.1681 2.1703 2.3490 2.3528 2.8095 2.8154 3.4163 3.4375 7.1986 7.2319 7.7761 7.7884 8.4537 8.5082 11.6460 11.6550 k = 0.5172 0.4823 0.1802 ( 3409 PWs) bands (ev): -24.1325 -24.1325 -18.4703 -18.4698 -14.6572 -14.6557 -14.5914 -14.5900 -8.7073 -8.7009 -7.8410 -7.8117 -7.5938 -7.5921 -7.5557 -7.5291 -2.6804 -2.5637 -1.9913 -1.9072 -1.7866 -1.7436 0.9399 0.9407 1.1088 1.1099 2.1920 2.1943 2.3614 2.3653 2.8168 2.8228 3.4307 3.4528 7.1774 7.2120 7.7535 7.7670 8.3804 8.4359 11.6566 11.6656 k = 0.5182 0.4832 0.1938 ( 3413 PWs) bands (ev): -24.1323 -24.1323 -18.4671 -18.4666 -14.6571 -14.6555 -14.5940 -14.5928 -8.7301 -8.7237 -7.8424 -7.8131 -7.5959 -7.5943 -7.5559 -7.5291 -2.6435 -2.5198 -1.9933 -1.9054 -1.7866 -1.7406 0.9398 0.9406 1.0989 1.1000 2.2156 2.2180 2.3732 2.3772 2.8245 2.8306 3.4458 3.4687 7.1558 7.1916 7.7307 7.7456 8.3069 8.3629 11.6657 11.6746 k = 0.5191 0.4841 0.2075 ( 3407 PWs) bands (ev): -24.1321 -24.1321 -18.4640 -18.4635 -14.6570 -14.6554 -14.5966 -14.5954 -8.7524 -8.7461 -7.8438 -7.8147 -7.5979 -7.5965 -7.5561 -7.5293 -2.6067 -2.4761 -1.9955 -1.9036 -1.7868 -1.7380 0.9407 0.9414 1.0893 1.0904 2.2389 2.2414 2.3845 2.3885 2.8327 2.8388 3.4616 3.4851 7.1339 7.1707 7.7078 7.7242 8.2337 8.2898 11.6734 11.6821 k = 0.5201 0.4850 0.2211 ( 3402 PWs) bands (ev): -24.1319 -24.1319 -18.4609 -18.4604 -14.6571 -14.6553 -14.5989 -14.5979 -8.7741 -8.7679 -7.8450 -7.8164 -7.6000 -7.5987 -7.5562 -7.5296 -2.5704 -2.4329 -1.9979 -1.9019 -1.7874 -1.7359 0.9424 0.9431 1.0802 1.0812 2.2616 2.2641 2.3950 2.3991 2.8411 2.8472 3.4780 3.5020 7.1118 7.1495 7.6848 7.7029 8.1616 8.2172 11.6796 11.6881 k = 0.5210 0.4859 0.2348 ( 3396 PWs) bands (ev): -24.1317 -24.1317 -18.4579 -18.4574 -14.6572 -14.6554 -14.6012 -14.6002 -8.7951 -8.7891 -7.8462 -7.8181 -7.6020 -7.6009 -7.5564 -7.5301 -2.5347 -2.3904 -2.0004 -1.9003 -1.7882 -1.7344 0.9450 0.9456 1.0715 1.0725 2.2836 2.2862 2.4049 2.4089 2.8498 2.8559 3.4948 3.5193 7.0896 7.1280 7.6618 7.6819 8.0912 8.1456 11.6845 11.6926 k = 0.5220 0.4868 0.2484 ( 3398 PWs) bands (ev): -24.1316 -24.1316 -18.4550 -18.4545 -14.6574 -14.6555 -14.6032 -14.6024 -8.8152 -8.8094 -7.8473 -7.8200 -7.6039 -7.6030 -7.5565 -7.5308 -2.4999 -2.3489 -2.0032 -1.8987 -1.7894 -1.7336 0.9484 0.9489 1.0632 1.0642 2.3049 2.3075 2.4140 2.4179 2.8586 2.8646 3.5121 3.5367 7.0673 7.1062 7.6389 7.6612 8.0232 8.0757 11.6881 11.6958 k = 0.5230 0.4877 0.2621 ( 3398 PWs) bands (ev): -24.1314 -24.1314 -18.4521 -18.4517 -14.6578 -14.6558 -14.6050 -14.6044 -8.8344 -8.8288 -7.8483 -7.8220 -7.6058 -7.6050 -7.5565 -7.5315 -2.4661 -2.3086 -2.0061 -1.8972 -1.7909 -1.7336 0.9524 0.9528 1.0555 1.0564 2.3253 2.3279 2.4224 2.4262 2.8676 2.8734 3.5295 3.5542 7.0451 7.0843 7.6160 7.6410 7.9585 8.0082 11.6906 11.6979 k = 0.5239 0.4886 0.2757 ( 3402 PWs) bands (ev): -24.1313 -24.1313 -18.4495 -18.4490 -14.6581 -14.6561 -14.6066 -14.6061 -8.8525 -8.8472 -7.8491 -7.8239 -7.6075 -7.6069 -7.5565 -7.5324 -2.4335 -2.2698 -2.0093 -1.8956 -1.7928 -1.7345 0.9570 0.9573 1.0483 1.0492 2.3446 2.3472 2.4300 2.4336 2.8765 2.8821 3.5470 3.5716 7.0231 7.0621 7.5933 7.6213 7.8977 7.9437 11.6920 11.6989 k = 0.5249 0.4894 0.2894 ( 3398 PWs) bands (ev): -24.1311 -24.1311 -18.4469 -18.4465 -14.6586 -14.6565 -14.6080 -14.6076 -8.8695 -8.8644 -7.8499 -7.8259 -7.6092 -7.6086 -7.5564 -7.5334 -2.4021 -2.2325 -2.0127 -1.8941 -1.7952 -1.7363 0.9620 0.9623 1.0418 1.0426 2.3627 2.3653 2.4368 2.4402 2.8853 2.8907 3.5643 3.5886 7.0013 7.0399 7.5707 7.6021 7.8417 7.8829 11.6927 11.6991 k = 0.5258 0.4903 0.3030 ( 3401 PWs) bands (ev): -24.1310 -24.1310 -18.4446 -18.4442 -14.6590 -14.6570 -14.6092 -14.6089 -8.8853 -8.8805 -7.8504 -7.8279 -7.6107 -7.6103 -7.5562 -7.5344 -2.3721 -2.1972 -2.0162 -1.8926 -1.7979 -1.7391 0.9674 0.9675 1.0359 1.0367 2.3797 2.3822 2.4429 2.4461 2.8939 2.8990 3.5813 3.6050 6.9800 7.0178 7.5483 7.5835 7.7911 7.8266 11.6926 11.6985 k = 0.5268 0.4912 0.3167 ( 3399 PWs) bands (ev): -24.1309 -24.1309 -18.4424 -18.4420 -14.6595 -14.6576 -14.6102 -14.6100 -8.8998 -8.8954 -7.8508 -7.8298 -7.6121 -7.6118 -7.5559 -7.5354 -2.3437 -2.1640 -2.0197 -1.8911 -1.8010 -1.7431 0.9729 0.9729 1.0307 1.0314 2.3952 2.3977 2.4483 2.4512 2.9022 2.9070 3.5977 3.6205 6.9593 6.9959 7.5262 7.5652 7.7465 7.7755 11.6920 11.6974 k = 0.5277 0.4921 0.3303 ( 3399 PWs) bands (ev): -24.1308 -24.1308 -18.4404 -18.4401 -14.6600 -14.6581 -14.6110 -14.6109 -8.9129 -8.9089 -7.8511 -7.8317 -7.6134 -7.6132 -7.5555 -7.5364 -2.3168 -2.1335 -2.0228 -1.8897 -1.8045 -1.7482 0.9784 0.9784 1.0262 1.0268 2.4093 2.4117 2.4531 2.4556 2.9100 2.9145 3.6132 3.6350 6.9396 6.9744 7.5047 7.5472 7.7081 7.7301 11.6910 11.6959 k = 0.5287 0.4930 0.3440 ( 3399 PWs) bands (ev): -24.1307 -24.1307 -18.4387 -18.4384 -14.6604 -14.6586 -14.6116 -14.6116 -8.9247 -8.9210 -7.8512 -7.8335 -7.6146 -7.6144 -7.5549 -7.5374 -2.2915 -2.1068 -2.0246 -1.8882 -1.8084 -1.7546 0.9837 0.9838 1.0224 1.0229 2.4217 2.4242 2.4571 2.4593 2.9173 2.9214 3.6276 3.6480 6.9211 6.9537 7.4843 7.5295 7.6759 7.6912 11.6897 11.6941 k = 0.5297 0.4939 0.3576 ( 3403 PWs) bands (ev): -24.1306 -24.1306 -18.4372 -18.4370 -14.6607 -14.6591 -14.6121 -14.6121 -8.9351 -8.9318 -7.8511 -7.8352 -7.6156 -7.6155 -7.5541 -7.5384 -2.2679 -2.0862 -2.0229 -1.8867 -1.8127 -1.7624 0.9887 0.9889 1.0195 1.0199 2.4325 2.4349 2.4606 2.4624 2.9240 2.9276 3.6406 3.6594 6.9041 6.9343 7.4657 7.5119 7.6496 7.6590 11.6882 11.6921 k = 0.5306 0.4948 0.3713 ( 3401 PWs) bands (ev): -24.1305 -24.1305 -18.4360 -18.4358 -14.6610 -14.6595 -14.6124 -14.6124 -8.9439 -8.9410 -7.8508 -7.8368 -7.6164 -7.6164 -7.5532 -7.5393 -2.2459 -2.0753 -2.0142 -1.8853 -1.8174 -1.7715 0.9932 0.9935 1.0174 1.0178 2.4414 2.4439 2.4637 2.4650 2.9300 2.9332 3.6518 3.6688 6.8891 6.9164 7.4497 7.4950 7.6287 7.6336 11.6867 11.6901 k = 0.5306 0.4948 0.3713 ( 3401 PWs) bands (ev): -24.1305 -24.1305 -18.4360 -18.4358 -14.6610 -14.6595 -14.6124 -14.6124 -8.9439 -8.9410 -7.8508 -7.8368 -7.6164 -7.6164 -7.5532 -7.5393 -2.2459 -2.0753 -2.0142 -1.8853 -1.8174 -1.7715 0.9932 0.9935 1.0174 1.0178 2.4414 2.4439 2.4637 2.4650 2.9300 2.9332 3.6518 3.6688 6.8891 6.9164 7.4497 7.4950 7.6287 7.6336 11.6867 11.6901 k = 0.5255 0.4900 0.3822 ( 3401 PWs) bands (ev): -24.1305 -24.1305 -18.4348 -18.4346 -14.6611 -14.6599 -14.6127 -14.6127 -8.9528 -8.9504 -7.8504 -7.8386 -7.6174 -7.6173 -7.5520 -7.5403 -2.2220 -2.0742 -1.9956 -1.8807 -1.8223 -1.7860 0.9969 0.9972 1.0168 1.0170 2.4493 2.4516 2.4678 2.4686 2.9362 2.9389 3.6637 3.6782 6.8732 6.8965 7.4340 7.4738 7.6089 7.6118 11.6851 11.6879 k = 0.5204 0.4853 0.3931 ( 3400 PWs) bands (ev): -24.1304 -24.1304 -18.4338 -18.4336 -14.6613 -14.6603 -14.6129 -14.6129 -8.9601 -8.9581 -7.8498 -7.8403 -7.6181 -7.6181 -7.5508 -7.5414 -2.1996 -2.0793 -1.9736 -1.8767 -1.8271 -1.8009 0.9997 1.0000 1.0167 1.0168 2.4556 2.4576 2.4715 2.4719 2.9415 2.9437 3.6740 3.6857 6.8604 6.8794 7.4219 7.4551 7.5927 7.5941 11.6837 11.6860 k = 0.5153 0.4805 0.4040 ( 3402 PWs) bands (ev): -24.1304 -24.1304 -18.4330 -18.4329 -14.6613 -14.6606 -14.6131 -14.6131 -8.9657 -8.9643 -7.8491 -7.8419 -7.6187 -7.6187 -7.5496 -7.5425 -2.1788 -2.0878 -1.9510 -1.8738 -1.8316 -1.8157 1.0015 1.0018 1.0169 1.0170 2.4602 2.4620 2.4746 2.4748 2.9457 2.9474 3.6824 3.6914 6.8508 6.8652 7.4134 7.4392 7.5800 7.5806 11.6826 11.6842 k = 0.5102 0.4758 0.4149 ( 3400 PWs) bands (ev): -24.1303 -24.1303 -18.4325 -18.4324 -14.6613 -14.6609 -14.6132 -14.6132 -8.9697 -8.9687 -7.8482 -7.8434 -7.6191 -7.6191 -7.5484 -7.5436 -2.1595 -2.0986 -1.9292 -1.8735 -1.8356 -1.8290 1.0026 1.0028 1.0174 1.0174 2.4635 2.4647 2.4771 2.4771 2.9489 2.9499 3.6890 3.6950 6.8445 6.8543 7.4087 7.4263 7.5709 7.5711 11.6818 11.6829 k = 0.5051 0.4710 0.4259 ( 3400 PWs) bands (ev): -24.1303 -24.1303 -18.4321 -18.4321 -14.6613 -14.6611 -14.6133 -14.6133 -8.9720 -8.9715 -7.8472 -7.8448 -7.6194 -7.6194 -7.5472 -7.5448 -2.1418 -2.1113 -1.9089 -1.8787 -1.8389 -1.8379 1.0032 1.0033 1.0178 1.0178 2.4655 2.4661 2.4787 2.4787 2.9508 2.9514 3.6936 3.6966 6.8418 6.8467 7.4077 7.4166 7.5655 7.5655 11.6814 11.6819 k = 0.5000 0.4663 0.4368 ( 3396 PWs) bands (ev): -24.1303 -24.1303 -18.4320 -18.4320 -14.6612 -14.6612 -14.6133 -14.6133 -8.9726 -8.9726 -7.8461 -7.8461 -7.6195 -7.6195 -7.5460 -7.5460 -2.1257 -2.1257 -1.8913 -1.8913 -1.8404 -1.8404 1.0034 1.0034 1.0180 1.0180 2.4663 2.4663 2.4792 2.4792 2.9517 2.9517 3.6961 3.6961 6.8425 6.8425 7.4104 7.4104 7.5636 7.5636 11.6814 11.6814 k = 0.5000-0.0350-0.0328 ( 3430 PWs) bands (ev): -24.1392 -24.1392 -18.5931 -18.5931 -14.6233 -14.6233 -14.4375 -14.4375 -8.2641 -8.2641 -7.7544 -7.7544 -7.5539 -7.5539 -7.3757 -7.3757 -3.1332 -3.1332 -2.8806 -2.8806 -1.6575 -1.6575 1.2426 1.2426 1.4724 1.4724 1.8264 1.8264 1.9685 1.9685 2.4121 2.4121 2.8967 2.8967 8.0190 8.0190 8.7361 8.7361 9.9922 9.9922 11.0202 11.0202 k = 0.5013-0.0248-0.0233 ( 3426 PWs) bands (ev): -24.1392 -24.1392 -18.5930 -18.5930 -14.6234 -14.6232 -14.4377 -14.4377 -8.2658 -8.2637 -7.7573 -7.7516 -7.5542 -7.5537 -7.3775 -7.3747 -3.1346 -3.1295 -2.8801 -2.8791 -1.6602 -1.6553 1.2424 1.2426 1.4709 1.4710 1.8276 1.8278 1.9684 1.9685 2.4127 2.4130 2.8969 2.8976 8.0157 8.0205 8.7315 8.7386 9.9896 9.9897 11.0205 11.0213 k = 0.5027-0.0147-0.0138 ( 3430 PWs) bands (ev): -24.1392 -24.1392 -18.5925 -18.5925 -14.6237 -14.6233 -14.4383 -14.4383 -8.2688 -8.2645 -7.7602 -7.7489 -7.5545 -7.5534 -7.3801 -7.3745 -3.1337 -3.1235 -2.8776 -2.8757 -1.6634 -1.6536 1.2420 1.2424 1.4666 1.4667 1.8312 1.8317 1.9683 1.9684 2.4148 2.4153 2.8982 2.8997 8.0106 8.0201 8.7249 8.7391 9.9821 9.9822 11.0223 11.0239 k = 0.5040-0.0046-0.0043 ( 3428 PWs) bands (ev): -24.1391 -24.1391 -18.5917 -18.5916 -14.6240 -14.6234 -14.4394 -14.4393 -8.2729 -8.2667 -7.7632 -7.7465 -7.5548 -7.5532 -7.3834 -7.3751 -3.1306 -3.1153 -2.8731 -2.8703 -1.6670 -1.6524 1.2414 1.2420 1.4595 1.4598 1.8372 1.8379 1.9681 1.9682 2.4182 2.4191 2.9007 2.9030 8.0036 8.0178 8.7163 8.7375 9.9695 9.9698 11.0255 11.0280 k = 0.5053 0.0056 0.0052 ( 3428 PWs) bands (ev): -24.1391 -24.1391 -18.5906 -18.5905 -14.6244 -14.6237 -14.4408 -14.4407 -8.2783 -8.2702 -7.7661 -7.7443 -7.5550 -7.5530 -7.3874 -7.3765 -3.1253 -3.1048 -2.8667 -2.8629 -1.6712 -1.6516 1.2405 1.2413 1.4502 1.4505 1.8453 1.8462 1.9680 1.9681 2.4231 2.4243 2.9043 2.9074 7.9949 8.0137 8.7056 8.7339 9.9521 9.9524 11.0303 11.0336 k = 0.5067 0.0157 0.0147 ( 3426 PWs) bands (ev): -24.1390 -24.1390 -18.5892 -18.5890 -14.6250 -14.6240 -14.4427 -14.4426 -8.2848 -8.2751 -7.7689 -7.7423 -7.5552 -7.5529 -7.3921 -7.3787 -3.1179 -3.0921 -2.8585 -2.8536 -1.6758 -1.6513 1.2393 1.2403 1.4388 1.4392 1.8551 1.8562 1.9680 1.9681 2.4294 2.4308 2.9090 2.9128 7.9844 8.0078 8.6930 8.7282 9.9298 9.9302 11.0365 11.0405 k = 0.5080 0.0259 0.0242 ( 3434 PWs) bands (ev): -24.1389 -24.1389 -18.5874 -18.5872 -14.6256 -14.6245 -14.4449 -14.4448 -8.2924 -8.2813 -7.7717 -7.7407 -7.5554 -7.5528 -7.3974 -7.3816 -3.1084 -3.0774 -2.8483 -2.8424 -1.6808 -1.6514 1.2378 1.2389 1.4257 1.4262 1.8663 1.8677 1.9682 1.9683 2.4369 2.4386 2.9148 2.9194 7.9722 8.0000 8.6784 8.7204 9.9027 9.9032 11.0442 11.0490 k = 0.5093 0.0360 0.0337 ( 3432 PWs) bands (ev): -24.1388 -24.1388 -18.5853 -18.5851 -14.6263 -14.6250 -14.4476 -14.4474 -8.3012 -8.2888 -7.7743 -7.7395 -7.5555 -7.5528 -7.4033 -7.3852 -3.0969 -3.0606 -2.8363 -2.8294 -1.6862 -1.6518 1.2358 1.2371 1.4112 1.4119 1.8788 1.8803 1.9688 1.9689 2.4457 2.4476 2.9216 2.9270 7.9583 7.9904 8.6620 8.7105 9.8710 9.8717 11.0533 11.0588 k = 0.5106 0.0461 0.0432 ( 3426 PWs) bands (ev): -24.1386 -24.1386 -18.5830 -18.5827 -14.6271 -14.6256 -14.4506 -14.4504 -8.3110 -8.2976 -7.7768 -7.7387 -7.5555 -7.5528 -7.4095 -7.3893 -3.0835 -3.0419 -2.8225 -2.8146 -1.6919 -1.6526 1.2334 1.2349 1.3958 1.3965 1.8922 1.8939 1.9699 1.9699 2.4557 2.4578 2.9295 2.9357 7.9428 7.9790 8.6436 8.6986 9.8349 9.8356 11.0639 11.0701 k = 0.5120 0.0563 0.0527 ( 3427 PWs) bands (ev): -24.1385 -24.1385 -18.5803 -18.5801 -14.6280 -14.6263 -14.4540 -14.4538 -8.3219 -8.3078 -7.7791 -7.7384 -7.5555 -7.5529 -7.4162 -7.3941 -3.0684 -3.0213 -2.8070 -2.7980 -1.6979 -1.6536 1.2304 1.2320 1.3795 1.3803 1.9065 1.9082 1.9716 1.9717 2.4666 2.4690 2.9383 2.9453 7.9256 7.9658 8.6234 8.6847 9.7943 9.7953 11.0760 11.0827 k = 0.5133 0.0664 0.0622 ( 3426 PWs) bands (ev): -24.1383 -24.1383 -18.5774 -18.5771 -14.6289 -14.6270 -14.4577 -14.4574 -8.3339 -8.3193 -7.7813 -7.7385 -7.5554 -7.5531 -7.4231 -7.3994 -3.0516 -2.9990 -2.7899 -2.7797 -1.7041 -1.6549 1.2267 1.2284 1.3626 1.3635 1.9213 1.9232 1.9740 1.9743 2.4786 2.4812 2.9481 2.9559 7.9070 7.9510 8.6014 8.6687 9.7496 9.7508 11.0894 11.0967 k = 0.5146 0.0765 0.0717 ( 3428 PWs) bands (ev): -24.1381 -24.1381 -18.5742 -18.5739 -14.6299 -14.6279 -14.4617 -14.4614 -8.3468 -8.3320 -7.7833 -7.7391 -7.5553 -7.5533 -7.4303 -7.4052 -3.0333 -2.9751 -2.7712 -2.7599 -1.7105 -1.6563 1.2224 1.2242 1.3454 1.3463 1.9367 1.9386 1.9773 1.9778 2.4914 2.4942 2.9589 2.9675 7.8868 7.9344 8.5776 8.6507 9.7010 9.7023 11.1043 11.1120 k = 0.5160 0.0867 0.0812 ( 3428 PWs) bands (ev): -24.1379 -24.1379 -18.5708 -18.5704 -14.6309 -14.6288 -14.4660 -14.4657 -8.3607 -8.3459 -7.7852 -7.7402 -7.5551 -7.5537 -7.4376 -7.4114 -3.0135 -2.9498 -2.7511 -2.7385 -1.7169 -1.6579 1.2174 1.2192 1.3279 1.3289 1.9525 1.9543 1.9816 1.9825 2.5050 2.5080 2.9706 2.9800 7.8652 7.9163 8.5520 8.6308 9.6486 9.6502 11.1205 11.1286 k = 0.5173 0.0968 0.0907 ( 3428 PWs) bands (ev): -24.1377 -24.1377 -18.5671 -18.5667 -14.6320 -14.6297 -14.4706 -14.4703 -8.3754 -8.3610 -7.7869 -7.7418 -7.5549 -7.5541 -7.4449 -7.4179 -2.9925 -2.9231 -2.7295 -2.7157 -1.7235 -1.6595 1.2116 1.2134 1.3103 1.3114 1.9687 1.9700 1.9870 1.9887 2.5193 2.5225 2.9832 2.9934 7.8423 7.8966 8.5248 8.6089 9.5926 9.5945 11.1380 11.1465 k = 0.5186 0.1069 0.1002 ( 3432 PWs) bands (ev): -24.1375 -24.1375 -18.5632 -18.5628 -14.6331 -14.6307 -14.4755 -14.4752 -8.3911 -8.3771 -7.7886 -7.7439 -7.5547 -7.5546 -7.4522 -7.4248 -2.9704 -2.8951 -2.7067 -2.6916 -1.7300 -1.6611 1.2051 1.2069 1.2928 1.2940 1.9851 1.9851 1.9936 1.9971 2.5342 2.5375 2.9967 3.0077 7.8181 7.8753 8.4960 8.5851 9.5333 9.5355 11.1567 11.1655 k = 0.5200 0.1171 0.1097 ( 3427 PWs) bands (ev): -24.1373 -24.1373 -18.5591 -18.5587 -14.6343 -14.6317 -14.4806 -14.4803 -8.4076 -8.3943 -7.7901 -7.7465 -7.5551 -7.5546 -7.4593 -7.4318 -2.9472 -2.8661 -2.6827 -2.6661 -1.7365 -1.6627 1.1978 1.1996 1.2754 1.2766 1.9979 2.0004 2.0029 2.0092 2.5495 2.5530 3.0110 3.0228 7.7927 7.8526 8.4657 8.5595 9.4710 9.4735 11.1766 11.1857 k = 0.5213 0.1272 0.1192 ( 3418 PWs) bands (ev): -24.1370 -24.1370 -18.5548 -18.5544 -14.6355 -14.6327 -14.4859 -14.4855 -8.4249 -8.4124 -7.7915 -7.7495 -7.5558 -7.5545 -7.4662 -7.4390 -2.9232 -2.8362 -2.6576 -2.6396 -1.7429 -1.6643 1.1899 1.1915 1.2582 1.2595 2.0090 2.0102 2.0193 2.0246 2.5652 2.5689 3.0261 3.0388 7.7662 7.8285 8.4338 8.5320 9.4060 9.4087 11.1976 11.2069 k = 0.5226 0.1373 0.1287 ( 3421 PWs) bands (ev): -24.1368 -24.1368 -18.5503 -18.5499 -14.6366 -14.6338 -14.4914 -14.4910 -8.4429 -8.4313 -7.7928 -7.7529 -7.5566 -7.5547 -7.4728 -7.4463 -2.8984 -2.8054 -2.6316 -2.6120 -1.7491 -1.6657 1.1812 1.1828 1.2413 1.2428 2.0203 2.0206 2.0365 2.0414 2.5811 2.5850 3.0421 3.0556 7.7386 7.8031 8.4005 8.5029 9.3383 9.3414 11.2197 11.2291 k = 0.5240 0.1475 0.1382 ( 3423 PWs) bands (ev): -24.1365 -24.1365 -18.5457 -18.5452 -14.6378 -14.6348 -14.4971 -14.4967 -8.4615 -8.4509 -7.7942 -7.7567 -7.5576 -7.5550 -7.4790 -7.4536 -2.8731 -2.7740 -2.6047 -2.5834 -1.7551 -1.6671 1.1720 1.1734 1.2248 1.2263 2.0322 2.0325 2.0539 2.0587 2.5973 2.6013 3.0588 3.0732 7.7100 7.7765 8.3660 8.4721 9.2684 9.2718 11.2427 11.2522 k = 0.5253 0.1576 0.1477 ( 3421 PWs) bands (ev): -24.1363 -24.1363 -18.5409 -18.5405 -14.6390 -14.6359 -14.5029 -14.5025 -8.4808 -8.4713 -7.7954 -7.7608 -7.5586 -7.5556 -7.4848 -7.4609 -2.8472 -2.7421 -2.5771 -2.5541 -1.7609 -1.6684 1.1622 1.1635 1.2088 1.2104 2.0450 2.0458 2.0716 2.0763 2.6136 2.6178 3.0764 3.0916 7.6805 7.7487 8.3302 8.4397 9.1965 9.2003 11.2665 11.2761 k = 0.5266 0.1678 0.1572 ( 3421 PWs) bands (ev): -24.1360 -24.1360 -18.5361 -18.5356 -14.6402 -14.6370 -14.5088 -14.5084 -8.5005 -8.4922 -7.7967 -7.7653 -7.5598 -7.5565 -7.4901 -7.4681 -2.8210 -2.7098 -2.5490 -2.5240 -1.7664 -1.6695 1.1520 1.1532 1.1933 1.1949 2.0590 2.0601 2.0894 2.0941 2.6300 2.6343 3.0947 3.1107 7.6501 7.7198 8.2933 8.4059 9.1229 9.1272 11.2910 11.3006 k = 0.5279 0.1779 0.1666 ( 3421 PWs) bands (ev): -24.1357 -24.1357 -18.5311 -18.5306 -14.6413 -14.6381 -14.5148 -14.5144 -8.5208 -8.5135 -7.7980 -7.7699 -7.5612 -7.5578 -7.4949 -7.4752 -2.7945 -2.6772 -2.5204 -2.4933 -1.7716 -1.6705 1.1415 1.1425 1.1783 1.1799 2.0740 2.0755 2.1074 2.1121 2.6463 2.6507 3.1138 3.1306 7.6191 7.6899 8.2554 8.3708 9.0478 9.0526 11.3161 11.3257 k = 0.5293 0.1880 0.1761 ( 3419 PWs) bands (ev): -24.1354 -24.1354 -18.5260 -18.5255 -14.6425 -14.6391 -14.5209 -14.5204 -8.5414 -8.5353 -7.7993 -7.7748 -7.5627 -7.5595 -7.4991 -7.4821 -2.7679 -2.6445 -2.4914 -2.4622 -1.7765 -1.6714 1.1307 1.1316 1.1639 1.1656 2.0900 2.0919 2.1255 2.1302 2.6626 2.6671 3.1336 3.1513 7.5873 7.6590 8.2167 8.3344 8.9717 8.9769 11.3417 11.3511 k = 0.5306 0.1982 0.1856 ( 3418 PWs) bands (ev): -24.1352 -24.1352 -18.5209 -18.5204 -14.6436 -14.6402 -14.5270 -14.5265 -8.5623 -8.5573 -7.8006 -7.7798 -7.5645 -7.5616 -7.5027 -7.4888 -2.7412 -2.6118 -2.4623 -2.4306 -1.7810 -1.6722 1.1199 1.1206 1.1501 1.1518 2.1068 2.1090 2.1436 2.1485 2.6786 2.6833 3.1542 3.1727 7.5549 7.6272 8.1773 8.2970 8.8948 8.9005 11.3675 11.3769 k = 0.5319 0.2083 0.1951 ( 3420 PWs) bands (ev): -24.1349 -24.1349 -18.5158 -18.5153 -14.6447 -14.6412 -14.5331 -14.5325 -8.5834 -8.5795 -7.8020 -7.7848 -7.5664 -7.5641 -7.5058 -7.4952 -2.7146 -2.5793 -2.4330 -2.3989 -1.7852 -1.6729 1.1090 1.1096 1.1369 1.1387 2.1243 2.1269 2.1619 2.1667 2.6945 2.6992 3.1755 3.1948 7.5220 7.5946 8.1374 8.2587 8.8173 8.8236 11.3934 11.4027 k = 0.5333 0.2184 0.2046 ( 3421 PWs) bands (ev): -24.1346 -24.1346 -18.5107 -18.5101 -14.6457 -14.6422 -14.5391 -14.5386 -8.6046 -8.6017 -7.8034 -7.7899 -7.5685 -7.5669 -7.5085 -7.5013 -2.6881 -2.5469 -2.4038 -2.3670 -1.7891 -1.6736 1.0983 1.0987 1.1245 1.1262 2.1425 2.1453 2.1801 2.1850 2.7102 2.7150 3.1975 3.2176 7.4887 7.5613 8.0971 8.2196 8.7396 8.7465 11.4193 11.4284 k = 0.5346 0.2286 0.2141 ( 3421 PWs) bands (ev): -24.1343 -24.1343 -18.5055 -18.5050 -14.6467 -14.6431 -14.5451 -14.5445 -8.6259 -8.6240 -7.8048 -7.7950 -7.5708 -7.5699 -7.5108 -7.5071 -2.6619 -2.5150 -2.3747 -2.3352 -1.7927 -1.6744 1.0877 1.0881 1.1127 1.1145 2.1611 2.1641 2.1984 2.2033 2.7255 2.7304 3.2201 3.2410 7.4550 7.5273 8.0566 8.1800 8.6620 8.6695 11.4448 11.4538 k = 0.5359 0.2387 0.2236 ( 3419 PWs) bands (ev): -24.1340 -24.1340 -18.5004 -18.4999 -14.6477 -14.6441 -14.5510 -14.5504 -8.6472 -8.6462 -7.8064 -7.8001 -7.5733 -7.5731 -7.5128 -7.5125 -2.6359 -2.4835 -2.3459 -2.3035 -1.7959 -1.6752 1.0775 1.0777 1.1016 1.1034 2.1800 2.1833 2.2165 2.2215 2.7405 2.7455 3.2434 3.2650 7.4211 7.4928 8.0160 8.1400 8.5848 8.5930 11.4700 11.4788 k = 0.5373 0.2488 0.2331 ( 3420 PWs) bands (ev): -24.1338 -24.1338 -18.4954 -18.4948 -14.6486 -14.6450 -14.5568 -14.5562 -8.6683 -8.6681 -7.8079 -7.8050 -7.5764 -7.5760 -7.5175 -7.5146 -2.6102 -2.4526 -2.3176 -2.2720 -1.7988 -1.6761 1.0676 1.0678 1.0913 1.0930 2.1991 2.2026 2.2346 2.2396 2.7551 2.7602 3.2673 3.2896 7.3869 7.4578 7.9757 8.0997 8.5082 8.5172 11.4944 11.5030 k = 0.5386 0.2590 0.2426 ( 3418 PWs) bands (ev): -24.1335 -24.1335 -18.4904 -18.4899 -14.6495 -14.6459 -14.5624 -14.5618 -8.6898 -8.6893 -7.8098 -7.8095 -7.5798 -7.5788 -7.5221 -7.5162 -2.5849 -2.4224 -2.2898 -2.2410 -1.8015 -1.6772 1.0581 1.0583 1.0816 1.0833 2.2183 2.2218 2.2525 2.2575 2.7694 2.7745 3.2917 3.3146 7.3526 7.4223 7.9357 8.0594 8.4328 8.4425 11.5180 11.5264 k = 0.5399 0.2691 0.2521 ( 3414 PWs) bands (ev): -24.1332 -24.1332 -18.4855 -18.4850 -14.6504 -14.6467 -14.5678 -14.5672 -8.7111 -8.7099 -7.8145 -7.8112 -7.5831 -7.5818 -7.5264 -7.5177 -2.5601 -2.3929 -2.2627 -2.2104 -1.8038 -1.6786 1.0492 1.0493 1.0727 1.0744 2.2373 2.2410 2.2702 2.2751 2.7832 2.7883 3.3166 3.3401 7.3184 7.3866 7.8962 8.0192 8.3586 8.3691 11.5405 11.5487 k = 0.5413 0.2793 0.2616 ( 3416 PWs) bands (ev): -24.1330 -24.1330 -18.4808 -18.4803 -14.6512 -14.6476 -14.5730 -14.5724 -8.7320 -8.7302 -7.8189 -7.8129 -7.5864 -7.5848 -7.5303 -7.5193 -2.5357 -2.3642 -2.2364 -2.1805 -1.8059 -1.6802 1.0408 1.0409 1.0645 1.0661 2.2561 2.2599 2.2876 2.2925 2.7965 2.8017 3.3418 3.3658 7.2842 7.3507 7.8575 7.9793 8.2862 8.2974 11.5618 11.5697 k = 0.5426 0.2894 0.2711 ( 3418 PWs) bands (ev): -24.1327 -24.1327 -18.4762 -18.4757 -14.6520 -14.6484 -14.5780 -14.5774 -8.7524 -8.7500 -7.8231 -7.8146 -7.5896 -7.5879 -7.5338 -7.5207 -2.5119 -2.3363 -2.2111 -2.1513 -1.8078 -1.6823 1.0331 1.0331 1.0571 1.0586 2.2745 2.2783 2.3047 2.3094 2.8094 2.8146 3.3673 3.3917 7.2502 7.3147 7.8196 7.9399 8.2157 8.2277 11.5816 11.5893 k = 0.5439 0.2995 0.2806 ( 3419 PWs) bands (ev): -24.1325 -24.1325 -18.4717 -18.4712 -14.6528 -14.6493 -14.5827 -14.5821 -8.7721 -8.7693 -7.8271 -7.8164 -7.5927 -7.5910 -7.5370 -7.5222 -2.4886 -2.3094 -2.1869 -2.1230 -1.8094 -1.6847 1.0259 1.0260 1.0503 1.0517 2.2923 2.2963 2.3213 2.3259 2.8218 2.8270 3.3929 3.4177 7.2166 7.2788 7.7827 7.9011 8.1476 8.1604 11.5998 11.6072 k = 0.5452 0.3097 0.2901 ( 3412 PWs) bands (ev): -24.1322 -24.1322 -18.4675 -18.4669 -14.6535 -14.6501 -14.5871 -14.5865 -8.7911 -8.7880 -7.8308 -7.8181 -7.5956 -7.5940 -7.5399 -7.5237 -2.4658 -2.2834 -2.1641 -2.0958 -1.8108 -1.6876 1.0195 1.0195 1.0442 1.0456 2.3096 2.3136 2.3374 2.3419 2.8337 2.8388 3.4185 3.4436 7.1834 7.2432 7.7471 7.8630 8.0824 8.0957 11.6163 11.6234 k = 0.5466 0.3198 0.2996 ( 3415 PWs) bands (ev): -24.1320 -24.1320 -18.4634 -18.4629 -14.6543 -14.6510 -14.5912 -14.5906 -8.8094 -8.8060 -7.8342 -7.8199 -7.5984 -7.5970 -7.5425 -7.5253 -2.4436 -2.2584 -2.1428 -2.0697 -1.8119 -1.6910 1.0137 1.0137 1.0388 1.0401 2.3262 2.3302 2.3530 2.3573 2.8450 2.8502 3.4440 3.4692 7.1508 7.2080 7.7127 7.8257 8.0202 8.0340 11.6309 11.6378 k = 0.5479 0.3299 0.3091 ( 3420 PWs) bands (ev): -24.1318 -24.1318 -18.4595 -18.4591 -14.6551 -14.6519 -14.5949 -14.5944 -8.8269 -8.8232 -7.8373 -7.8217 -7.6010 -7.5998 -7.5449 -7.5268 -2.4221 -2.2343 -2.1230 -2.0448 -1.8128 -1.6950 1.0085 1.0086 1.0341 1.0353 2.3419 2.3459 2.3679 2.3720 2.8558 2.8609 3.4691 3.4943 7.1190 7.1734 7.6797 7.7892 7.9617 7.9757 11.6438 11.6504 k = 0.5492 0.3401 0.3186 ( 3415 PWs) bands (ev): -24.1316 -24.1316 -18.4559 -18.4554 -14.6558 -14.6527 -14.5983 -14.5978 -8.8435 -8.8397 -7.8401 -7.8235 -7.6034 -7.6024 -7.5469 -7.5283 -2.4012 -2.2114 -2.1051 -2.0212 -1.8135 -1.6996 1.0041 1.0042 1.0300 1.0311 2.3568 2.3607 2.3821 2.3859 2.8661 2.8711 3.4937 3.5188 7.0882 7.1397 7.6482 7.7535 7.9072 7.9210 11.6547 11.6610 k = 0.5506 0.3502 0.3281 ( 3410 PWs) bands (ev): -24.1314 -24.1314 -18.4525 -18.4521 -14.6565 -14.6536 -14.6013 -14.6008 -8.8591 -8.8552 -7.8426 -7.8252 -7.6056 -7.6048 -7.5487 -7.5299 -2.3810 -2.1895 -2.0890 -1.9992 -1.8140 -1.7048 1.0004 1.0005 1.0265 1.0276 2.3707 2.3745 2.3954 2.3990 2.8757 2.8806 3.5175 3.5423 7.0585 7.1071 7.6182 7.7185 7.8573 7.8703 11.6639 11.6699 k = 0.5519 0.3603 0.3376 ( 3408 PWs) bands (ev): -24.1313 -24.1313 -18.4494 -18.4490 -14.6573 -14.6545 -14.6039 -14.6035 -8.8738 -8.8698 -7.8447 -7.8269 -7.6077 -7.6070 -7.5503 -7.5314 -2.3614 -2.1687 -2.0749 -1.9787 -1.8142 -1.7107 0.9973 0.9975 1.0236 1.0246 2.3835 2.3873 2.4078 2.4112 2.8848 2.8895 3.5403 3.5647 7.0302 7.0758 7.5898 7.6842 7.8123 7.8238 11.6712 11.6770 k = 0.5532 0.3705 0.3471 ( 3410 PWs) bands (ev): -24.1311 -24.1311 -18.4466 -18.4462 -14.6580 -14.6554 -14.6061 -14.6058 -8.8873 -8.8834 -7.8465 -7.8286 -7.6095 -7.6091 -7.5516 -7.5328 -2.3426 -2.1492 -2.0627 -1.9598 -1.8143 -1.7172 0.9949 0.9951 1.0213 1.0222 2.3953 2.3989 2.4193 2.4224 2.8932 2.8978 3.5619 3.5858 7.0035 7.0462 7.5631 7.6509 7.7725 7.7818 11.6770 11.6824 k = 0.5546 0.3806 0.3566 ( 3407 PWs) bands (ev): -24.1310 -24.1310 -18.4440 -18.4437 -14.6587 -14.6563 -14.6080 -14.6077 -8.8998 -8.8959 -7.8480 -7.8302 -7.6111 -7.6108 -7.5526 -7.5342 -2.3244 -2.1311 -2.0525 -1.9427 -1.8143 -1.7245 0.9932 0.9934 1.0195 1.0203 2.4060 2.4095 2.4297 2.4325 2.9010 2.9055 3.5820 3.6051 6.9785 7.0185 7.5382 7.6186 7.7380 7.7445 11.6813 11.6863 k = 0.5559 0.3907 0.3660 ( 3408 PWs) bands (ev): -24.1308 -24.1308 -18.4418 -18.4414 -14.6594 -14.6572 -14.6095 -14.6093 -8.9111 -8.9074 -7.8492 -7.8317 -7.6126 -7.6124 -7.5533 -7.5355 -2.3071 -2.1146 -2.0439 -1.9273 -1.8143 -1.7325 0.9920 0.9922 1.0182 1.0189 2.4155 2.4188 2.4389 2.4415 2.9082 2.9124 3.6004 3.6226 6.9557 6.9929 7.5154 7.5881 7.7084 7.7119 11.6842 11.6890 k = 0.5572 0.4009 0.3755 ( 3404 PWs) bands (ev): -24.1307 -24.1307 -18.4399 -18.4395 -14.6599 -14.6579 -14.6107 -14.6105 -8.9212 -8.9176 -7.8501 -7.8331 -7.6138 -7.6137 -7.5538 -7.5367 -2.2905 -2.1001 -2.0365 -1.9139 -1.8144 -1.7412 0.9915 0.9917 1.0174 1.0180 2.4238 2.4269 2.4470 2.4493 2.9147 2.9187 3.6168 3.6379 6.9351 6.9696 7.4948 7.5599 7.6836 7.6842 11.6861 11.6905 k = 0.5586 0.4110 0.3850 ( 3402 PWs) bands (ev): -24.1306 -24.1306 -18.4383 -18.4379 -14.6604 -14.6586 -14.6115 -14.6114 -8.9300 -8.9267 -7.8506 -7.8345 -7.6149 -7.6148 -7.5539 -7.5377 -2.2748 -2.0883 -2.0296 -1.9024 -1.8148 -1.7506 0.9915 0.9918 1.0170 1.0175 2.4309 2.4338 2.4538 2.4558 2.9205 2.9242 3.6310 3.6508 6.9170 6.9490 7.4767 7.5346 7.6611 7.6630 11.6870 11.6911 k = 0.5599 0.4212 0.3945 ( 3403 PWs) bands (ev): -24.1306 -24.1306 -18.4370 -18.4367 -14.6608 -14.6591 -14.6121 -14.6121 -8.9376 -8.9345 -7.8509 -7.8357 -7.6157 -7.6157 -7.5537 -7.5386 -2.2599 -2.0799 -2.0224 -1.8928 -1.8158 -1.7607 0.9921 0.9924 1.0170 1.0174 2.4368 2.4394 2.4594 2.4611 2.9256 2.9291 3.6427 3.6612 6.9016 6.9312 7.4616 7.5129 7.6427 7.6465 11.6871 11.6909 k = 0.5612 0.4313 0.4040 ( 3401 PWs) bands (ev): -24.1305 -24.1305 -18.4360 -18.4358 -14.6610 -14.6595 -14.6124 -14.6124 -8.9439 -8.9410 -7.8508 -7.8368 -7.6164 -7.6164 -7.5532 -7.5393 -2.2459 -2.0753 -2.0142 -1.8853 -1.8174 -1.7715 0.9932 0.9935 1.0174 1.0178 2.4414 2.4439 2.4637 2.4650 2.9300 2.9332 3.6518 3.6688 6.8891 6.9164 7.4497 7.4950 7.6287 7.6336 11.6867 11.6901 Writing output data file KBrO3.save init_run : 3.37s CPU 12.73s WALL ( 1 calls) electrons : 336.77s CPU 341.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 2.04s WALL ( 1 calls) Called by electrons: c_bands : 336.67s CPU 341.45s WALL ( 1 calls) v_of_rho : 0.22s CPU 1.03s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.20s CPU 0.61s WALL ( 1 calls) newd : 0.38s CPU 0.52s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 294 calls) cegterg : 317.92s CPU 320.16s WALL ( 619 calls) Called by sum_band: Called by *egterg: h_psi : 135.59s CPU 141.53s WALL ( 11313 calls) s_psi : 10.61s CPU 11.05s WALL ( 11313 calls) g_psi : 0.44s CPU 0.47s WALL ( 10400 calls) cdiaghg : 119.87s CPU 117.59s WALL ( 10694 calls) cegterg:over : 29.70s CPU 27.39s WALL ( 10400 calls) cegterg:upda : 4.98s CPU 7.41s WALL ( 10400 calls) cegterg:last : 5.32s CPU 6.04s WALL ( 1795 calls) Called by h_psi: h_psi:vloc : 111.41s CPU 116.26s WALL ( 11313 calls) h_psi:vnl : 24.00s CPU 24.69s WALL ( 11313 calls) add_vuspsi : 6.11s CPU 8.81s WALL ( 11313 calls) General routines calbec : 17.86s CPU 15.78s WALL ( 11313 calls) fft : 0.68s CPU 1.59s WALL ( 19 calls) ffts : 0.07s CPU 0.56s WALL ( 4 calls) fftw : 106.72s CPU 110.65s WALL ( 875684 calls) interpolate : 0.07s CPU 0.58s WALL ( 4 calls) davcio : 0.04s CPU 1.07s WALL ( 588 calls) Parallel routines fft_scatter : 74.79s CPU 77.07s WALL ( 875707 calls) PWSCF : 6m15.19s CPU 7m25.00s WALL This run was terminated on: 1:25:12 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=