Program PWSCF v.5.1.1 starts on 9Oct2015 at 19:56:33 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: ./BaCO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1158 498 78 Max 39 23 7 1162 513 81 Sum 1857 1059 311 55689 24203 3819 bravais-lattice index = 14 lattice parameter (alat) = 8.7252 a.u. unit-cell volume = 557.1973 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.725246 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.360629 celldm(5)= 0.360629 celldm(6)= 0.360629 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.360629 0.932709 0.000000 ) a(3) = ( 0.360629 0.247211 0.899352 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.386647 -0.294708 ) b(2) = ( 0.000000 1.072145 -0.294708 ) b(3) = ( 0.000000 0.000000 1.111912 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0131579 -0.0050875 -0.0038777), wk = 0.0034602 k( 3) = ( 0.0263158 -0.0101749 -0.0077555), wk = 0.0034602 k( 4) = ( 0.0394737 -0.0152624 -0.0116332), wk = 0.0034602 k( 5) = ( 0.0526316 -0.0203498 -0.0155109), wk = 0.0034602 k( 6) = ( 0.0657895 -0.0254373 -0.0193887), wk = 0.0034602 k( 7) = ( 0.0789474 -0.0305247 -0.0232664), wk = 0.0034602 k( 8) = ( 0.0921053 -0.0356122 -0.0271441), wk = 0.0034602 k( 9) = ( 0.1052632 -0.0406996 -0.0310218), wk = 0.0034602 k( 10) = ( 0.1184210 -0.0457871 -0.0348996), wk = 0.0034602 k( 11) = ( 0.1315790 -0.0508746 -0.0387773), wk = 0.0034602 k( 12) = ( 0.1447368 -0.0559620 -0.0426550), wk = 0.0034602 k( 13) = ( 0.1578947 -0.0610495 -0.0465328), wk = 0.0034602 k( 14) = ( 0.1710526 -0.0661369 -0.0504105), wk = 0.0034602 k( 15) = ( 0.1842105 -0.0712244 -0.0542882), wk = 0.0034602 k( 16) = ( 0.1973684 -0.0763118 -0.0581660), wk = 0.0034602 k( 17) = ( 0.2105263 -0.0813993 -0.0620437), wk = 0.0034602 k( 18) = ( 0.2236842 -0.0864867 -0.0659214), wk = 0.0034602 k( 19) = ( 0.2368421 -0.0915742 -0.0697992), wk = 0.0034602 k( 20) = ( 0.2500000 -0.0966616 -0.0736769), wk = 0.0034602 k( 21) = ( 0.2631579 -0.1017491 -0.0775546), wk = 0.0034602 k( 22) = ( 0.2763158 -0.1068366 -0.0814323), wk = 0.0034602 k( 23) = ( 0.2894737 -0.1119240 -0.0853101), wk = 0.0034602 k( 24) = ( 0.3026316 -0.1170115 -0.0891878), wk = 0.0034602 k( 25) = ( 0.3157895 -0.1220989 -0.0930655), wk = 0.0034602 k( 26) = ( 0.3289474 -0.1271864 -0.0969433), wk = 0.0034602 k( 27) = ( 0.3421053 -0.1322738 -0.1008210), wk = 0.0034602 k( 28) = ( 0.3552632 -0.1373613 -0.1046987), wk = 0.0034602 k( 29) = ( 0.3684211 -0.1424487 -0.1085765), wk = 0.0034602 k( 30) = ( 0.3815789 -0.1475362 -0.1124542), wk = 0.0034602 k( 31) = ( 0.3947368 -0.1526237 -0.1163319), wk = 0.0034602 k( 32) = ( 0.4078947 -0.1577111 -0.1202096), wk = 0.0034602 k( 33) = ( 0.4210526 -0.1627986 -0.1240874), wk = 0.0034602 k( 34) = ( 0.4342105 -0.1678860 -0.1279651), wk = 0.0034602 k( 35) = ( 0.4473684 -0.1729735 -0.1318428), wk = 0.0034602 k( 36) = ( 0.4605263 -0.1780609 -0.1357206), wk = 0.0034602 k( 37) = ( 0.4736842 -0.1831484 -0.1395983), wk = 0.0034602 k( 38) = ( 0.4868421 -0.1882358 -0.1434760), wk = 0.0034602 k( 39) = ( 0.5000000 -0.1933233 -0.1473538), wk = 0.0034602 k( 40) = ( 0.5000000 -0.1933233 -0.1473538), wk = 0.0034602 k( 41) = ( 0.5000000 -0.1844249 -0.1590281), wk = 0.0034602 k( 42) = ( 0.5000000 -0.1755266 -0.1707025), wk = 0.0034602 k( 43) = ( 0.5000000 -0.1666282 -0.1823768), wk = 0.0034602 k( 44) = ( 0.5000000 -0.1577299 -0.1940512), wk = 0.0034602 k( 45) = ( 0.5000000 -0.1488315 -0.2057255), wk = 0.0034602 k( 46) = ( 0.5000000 -0.1399332 -0.2173999), wk = 0.0034602 k( 47) = ( 0.5000000 -0.1310348 -0.2290742), wk = 0.0034602 k( 48) = ( 0.5000000 -0.1221365 -0.2407486), wk = 0.0034602 k( 49) = ( 0.5000000 -0.1132381 -0.2524229), wk = 0.0034602 k( 50) = ( 0.5000000 -0.1043398 -0.2640972), wk = 0.0034602 k( 51) = ( 0.5000000 -0.0954414 -0.2757716), wk = 0.0034602 k( 52) = ( 0.5000000 -0.0865430 -0.2874459), wk = 0.0034602 k( 53) = ( 0.5000000 -0.0776447 -0.2991203), wk = 0.0034602 k( 54) = ( 0.5000000 -0.0687463 -0.3107946), wk = 0.0034602 k( 55) = ( 0.5000000 -0.0598480 -0.3224690), wk = 0.0034602 k( 56) = ( 0.5000000 -0.0509496 -0.3341433), wk = 0.0034602 k( 57) = ( 0.5000000 -0.0420513 -0.3458177), wk = 0.0034602 k( 58) = ( 0.5000000 -0.0331529 -0.3574920), wk = 0.0034602 k( 59) = ( 0.5000000 -0.0242546 -0.3691664), wk = 0.0034602 k( 60) = ( 0.5000000 -0.0153562 -0.3808407), wk = 0.0034602 k( 61) = ( 0.5000000 -0.0064579 -0.3925151), wk = 0.0034602 k( 62) = ( 0.5000000 0.0024405 -0.4041894), wk = 0.0034602 k( 63) = ( 0.5000000 0.0113389 -0.4158638), wk = 0.0034602 k( 64) = ( 0.5000000 0.0202372 -0.4275381), wk = 0.0034602 k( 65) = ( 0.5000000 0.0291356 -0.4392125), wk = 0.0034602 k( 66) = ( 0.5000000 0.0380339 -0.4508868), wk = 0.0034602 k( 67) = ( 0.5000000 0.0469323 -0.4625612), wk = 0.0034602 k( 68) = ( 0.5000000 0.0558306 -0.4742355), wk = 0.0034602 k( 69) = ( 0.5000000 0.0647290 -0.4859099), wk = 0.0034602 k( 70) = ( 0.5000000 0.0736273 -0.4975842), wk = 0.0034602 k( 71) = ( 0.5000000 0.0825257 -0.5092586), wk = 0.0034602 k( 72) = ( 0.5000000 0.0914240 -0.5209329), wk = 0.0034602 k( 73) = ( 0.5000000 0.1003224 -0.5326073), wk = 0.0034602 k( 74) = ( 0.5000000 0.1092207 -0.5442816), wk = 0.0034602 k( 75) = ( 0.5000000 0.1181191 -0.5559560), wk = 0.0034602 k( 76) = ( 0.7095147 0.2617412 -0.0334591), wk = 0.0034602 k( 77) = ( 0.7014565 0.2648569 -0.0221242), wk = 0.0034602 k( 78) = ( 0.6933982 0.2679726 -0.0107893), wk = 0.0034602 k( 79) = ( 0.6853400 0.2710883 0.0005456), wk = 0.0034602 k( 80) = ( 0.6772817 0.2742040 0.0118805), wk = 0.0034602 k( 81) = ( 0.6692235 0.2773197 0.0232154), wk = 0.0034602 k( 82) = ( 0.6611652 0.2804354 0.0345503), wk = 0.0034602 k( 83) = ( 0.6531069 0.2835511 0.0458852), wk = 0.0034602 k( 84) = ( 0.6450487 0.2866668 0.0572201), wk = 0.0034602 k( 85) = ( 0.6369904 0.2897825 0.0685550), wk = 0.0034602 k( 86) = ( 0.6289322 0.2928982 0.0798900), wk = 0.0034602 k( 87) = ( 0.6208739 0.2960139 0.0912249), wk = 0.0034602 k( 88) = ( 0.6128156 0.2991296 0.1025598), wk = 0.0034602 k( 89) = ( 0.6047574 0.3022453 0.1138947), wk = 0.0034602 k( 90) = ( 0.5966991 0.3053610 0.1252296), wk = 0.0034602 k( 91) = ( 0.5886409 0.3084767 0.1365645), wk = 0.0034602 k( 92) = ( 0.5805826 0.3115924 0.1478994), wk = 0.0034602 k( 93) = ( 0.5725243 0.3147081 0.1592343), wk = 0.0034602 k( 94) = ( 0.5644661 0.3178238 0.1705692), wk = 0.0034602 k( 95) = ( 0.5564078 0.3209395 0.1819041), wk = 0.0034602 k( 96) = ( 0.5483496 0.3240552 0.1932390), wk = 0.0034602 k( 97) = ( 0.5402913 0.3271709 0.2045739), wk = 0.0034602 k( 98) = ( 0.5322330 0.3302866 0.2159088), wk = 0.0034602 k( 99) = ( 0.5241748 0.3334023 0.2272437), wk = 0.0034602 k( 100) = ( 0.5161165 0.3365180 0.2385786), wk = 0.0034602 k( 101) = ( 0.5080583 0.3396337 0.2499135), wk = 0.0034602 k( 102) = ( 0.5000000 0.3427494 0.2612484), wk = 0.0034602 k( 103) = ( 0.5000000 0.3427494 0.2612484), wk = 0.0034602 k( 104) = ( 0.4888889 0.3351327 0.2554429), wk = 0.0034602 k( 105) = ( 0.4777778 0.3275161 0.2496374), wk = 0.0034602 k( 106) = ( 0.4666667 0.3198994 0.2438319), wk = 0.0034602 k( 107) = ( 0.4555556 0.3122828 0.2380264), wk = 0.0034602 k( 108) = ( 0.4444444 0.3046661 0.2322208), wk = 0.0034602 k( 109) = ( 0.4333333 0.2970494 0.2264153), wk = 0.0034602 k( 110) = ( 0.4222222 0.2894328 0.2206098), wk = 0.0034602 k( 111) = ( 0.4111111 0.2818161 0.2148043), wk = 0.0034602 k( 112) = ( 0.4000000 0.2741995 0.2089987), wk = 0.0034602 k( 113) = ( 0.3888889 0.2665828 0.2031932), wk = 0.0034602 k( 114) = ( 0.3777778 0.2589662 0.1973877), wk = 0.0034602 k( 115) = ( 0.3666667 0.2513495 0.1915822), wk = 0.0034602 k( 116) = ( 0.3555556 0.2437329 0.1857767), wk = 0.0034602 k( 117) = ( 0.3444444 0.2361162 0.1799711), wk = 0.0034602 k( 118) = ( 0.3333333 0.2284996 0.1741656), wk = 0.0034602 k( 119) = ( 0.3222222 0.2208829 0.1683601), wk = 0.0034602 k( 120) = ( 0.3111111 0.2132663 0.1625546), wk = 0.0034602 k( 121) = ( 0.3000000 0.2056496 0.1567491), wk = 0.0034602 k( 122) = ( 0.2888889 0.1980330 0.1509435), wk = 0.0034602 k( 123) = ( 0.2777778 0.1904163 0.1451380), wk = 0.0034602 k( 124) = ( 0.2666667 0.1827997 0.1393325), wk = 0.0034602 k( 125) = ( 0.2555556 0.1751830 0.1335270), wk = 0.0034602 k( 126) = ( 0.2444444 0.1675664 0.1277215), wk = 0.0034602 k( 127) = ( 0.2333333 0.1599497 0.1219159), wk = 0.0034602 k( 128) = ( 0.2222222 0.1523330 0.1161104), wk = 0.0034602 k( 129) = ( 0.2111111 0.1447164 0.1103049), wk = 0.0034602 k( 130) = ( 0.2000000 0.1370997 0.1044994), wk = 0.0034602 k( 131) = ( 0.1888889 0.1294831 0.0986939), wk = 0.0034602 k( 132) = ( 0.1777778 0.1218664 0.0928883), wk = 0.0034602 k( 133) = ( 0.1666667 0.1142498 0.0870828), wk = 0.0034602 k( 134) = ( 0.1555556 0.1066331 0.0812773), wk = 0.0034602 k( 135) = ( 0.1444444 0.0990165 0.0754718), wk = 0.0034602 k( 136) = ( 0.1333333 0.0913998 0.0696662), wk = 0.0034602 k( 137) = ( 0.1222222 0.0837832 0.0638607), wk = 0.0034602 k( 138) = ( 0.1111111 0.0761665 0.0580552), wk = 0.0034602 k( 139) = ( 0.1000000 0.0685499 0.0522497), wk = 0.0034602 k( 140) = ( 0.0888889 0.0609332 0.0464442), wk = 0.0034602 k( 141) = ( 0.0777778 0.0533166 0.0406386), wk = 0.0034602 k( 142) = ( 0.0666667 0.0456999 0.0348331), wk = 0.0034602 k( 143) = ( 0.0555556 0.0380833 0.0290276), wk = 0.0034602 k( 144) = ( 0.0444444 0.0304666 0.0232221), wk = 0.0034602 k( 145) = ( 0.0333333 0.0228500 0.0174166), wk = 0.0034602 k( 146) = ( 0.0222222 0.0152333 0.0116110), wk = 0.0034602 k( 147) = ( 0.0111111 0.0076167 0.0058055), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0082342 -0.0031837 -0.0115824), wk = 0.0034602 k( 151) = ( 0.0164684 -0.0063675 -0.0231648), wk = 0.0034602 k( 152) = ( 0.0247027 -0.0095512 -0.0347472), wk = 0.0034602 k( 153) = ( 0.0329369 -0.0127349 -0.0463297), wk = 0.0034602 k( 154) = ( 0.0411711 -0.0159187 -0.0579121), wk = 0.0034602 k( 155) = ( 0.0494053 -0.0191024 -0.0694945), wk = 0.0034602 k( 156) = ( 0.0576395 -0.0222861 -0.0810769), wk = 0.0034602 k( 157) = ( 0.0658738 -0.0254699 -0.0926593), wk = 0.0034602 k( 158) = ( 0.0741080 -0.0286536 -0.1042417), wk = 0.0034602 k( 159) = ( 0.0823422 -0.0318373 -0.1158242), wk = 0.0034602 k( 160) = ( 0.0905764 -0.0350211 -0.1274066), wk = 0.0034602 k( 161) = ( 0.0988107 -0.0382048 -0.1389890), wk = 0.0034602 k( 162) = ( 0.1070449 -0.0413885 -0.1505714), wk = 0.0034602 k( 163) = ( 0.1152791 -0.0445723 -0.1621538), wk = 0.0034602 k( 164) = ( 0.1235133 -0.0477560 -0.1737362), wk = 0.0034602 k( 165) = ( 0.1317475 -0.0509397 -0.1853187), wk = 0.0034602 k( 166) = ( 0.1399818 -0.0541235 -0.1969011), wk = 0.0034602 k( 167) = ( 0.1482160 -0.0573072 -0.2084835), wk = 0.0034602 k( 168) = ( 0.1564502 -0.0604909 -0.2200659), wk = 0.0034602 k( 169) = ( 0.1646844 -0.0636747 -0.2316483), wk = 0.0034602 k( 170) = ( 0.1729187 -0.0668584 -0.2432307), wk = 0.0034602 k( 171) = ( 0.1811529 -0.0700421 -0.2548131), wk = 0.0034602 k( 172) = ( 0.1893871 -0.0732259 -0.2663956), wk = 0.0034602 k( 173) = ( 0.1976213 -0.0764096 -0.2779780), wk = 0.0034602 k( 174) = ( 0.2058555 -0.0795933 -0.2895604), wk = 0.0034602 k( 175) = ( 0.2140897 -0.0827771 -0.3011428), wk = 0.0034602 k( 176) = ( 0.2223240 -0.0859608 -0.3127252), wk = 0.0034602 k( 177) = ( 0.2305582 -0.0891445 -0.3243076), wk = 0.0034602 k( 178) = ( 0.2387924 -0.0923283 -0.3358901), wk = 0.0034602 k( 179) = ( 0.2470266 -0.0955120 -0.3474725), wk = 0.0034602 k( 180) = ( 0.2552609 -0.0986957 -0.3590549), wk = 0.0034602 k( 181) = ( 0.2634951 -0.1018795 -0.3706373), wk = 0.0034602 k( 182) = ( 0.2717293 -0.1050632 -0.3822197), wk = 0.0034602 k( 183) = ( 0.2799635 -0.1082469 -0.3938021), wk = 0.0034602 k( 184) = ( 0.2881977 -0.1114307 -0.4053846), wk = 0.0034602 k( 185) = ( 0.2964320 -0.1146144 -0.4169670), wk = 0.0034602 k( 186) = ( 0.3046662 -0.1177981 -0.4285494), wk = 0.0034602 k( 187) = ( 0.3129004 -0.1209819 -0.4401318), wk = 0.0034602 k( 188) = ( 0.3211346 -0.1241656 -0.4517142), wk = 0.0034602 k( 189) = ( 0.3293688 -0.1273493 -0.4632966), wk = 0.0034602 k( 190) = ( 0.3376031 -0.1305331 -0.4748790), wk = 0.0034602 k( 191) = ( 0.3458373 -0.1337168 -0.4864615), wk = 0.0034602 k( 192) = ( 0.3540715 -0.1369005 -0.4980439), wk = 0.0034602 k( 193) = ( 0.3623057 -0.1400843 -0.5096263), wk = 0.0034602 k( 194) = ( 0.3705400 -0.1432680 -0.5212087), wk = 0.0034602 k( 195) = ( 0.3787742 -0.1464517 -0.5327911), wk = 0.0034602 k( 196) = ( 0.3870084 -0.1496355 -0.5443735), wk = 0.0034602 k( 197) = ( 0.3952426 -0.1528192 -0.5559560), wk = 0.0034602 k( 198) = ( 0.6047574 0.1899301 -0.2947075), wk = 0.0034602 k( 199) = ( 0.5966991 0.2016855 -0.2947075), wk = 0.0034602 k( 200) = ( 0.5886409 0.2134408 -0.2947075), wk = 0.0034602 k( 201) = ( 0.5805826 0.2251961 -0.2947075), wk = 0.0034602 k( 202) = ( 0.5725243 0.2369514 -0.2947075), wk = 0.0034602 k( 203) = ( 0.5644661 0.2487068 -0.2947075), wk = 0.0034602 k( 204) = ( 0.5564078 0.2604621 -0.2947075), wk = 0.0034602 k( 205) = ( 0.5483496 0.2722174 -0.2947075), wk = 0.0034602 k( 206) = ( 0.5402913 0.2839727 -0.2947075), wk = 0.0034602 k( 207) = ( 0.5322330 0.2957281 -0.2947075), wk = 0.0034602 k( 208) = ( 0.5241748 0.3074834 -0.2947075), wk = 0.0034602 k( 209) = ( 0.5161165 0.3192387 -0.2947075), wk = 0.0034602 k( 210) = ( 0.5080583 0.3309940 -0.2947075), wk = 0.0034602 k( 211) = ( 0.5000000 0.3427494 -0.2947075), wk = 0.0034602 k( 212) = ( 0.5000000 0.3427494 -0.2947075), wk = 0.0034602 k( 213) = ( 0.5052379 0.3463399 -0.2816451), wk = 0.0034602 k( 214) = ( 0.5104757 0.3499305 -0.2685827), wk = 0.0034602 k( 215) = ( 0.5157136 0.3535210 -0.2555203), wk = 0.0034602 k( 216) = ( 0.5209515 0.3571116 -0.2424578), wk = 0.0034602 k( 217) = ( 0.5261893 0.3607021 -0.2293954), wk = 0.0034602 k( 218) = ( 0.5314272 0.3642927 -0.2163330), wk = 0.0034602 k( 219) = ( 0.5366651 0.3678832 -0.2032706), wk = 0.0034602 k( 220) = ( 0.5419029 0.3714738 -0.1902081), wk = 0.0034602 k( 221) = ( 0.5471408 0.3750643 -0.1771457), wk = 0.0034602 k( 222) = ( 0.5523787 0.3786549 -0.1640833), wk = 0.0034602 k( 223) = ( 0.5576166 0.3822454 -0.1510209), wk = 0.0034602 k( 224) = ( 0.5628544 0.3858360 -0.1379585), wk = 0.0034602 k( 225) = ( 0.5680923 0.3894265 -0.1248960), wk = 0.0034602 k( 226) = ( 0.5733302 0.3930171 -0.1118336), wk = 0.0034602 k( 227) = ( 0.5785680 0.3966076 -0.0987712), wk = 0.0034602 k( 228) = ( 0.5838059 0.4001982 -0.0857088), wk = 0.0034602 k( 229) = ( 0.5890438 0.4037888 -0.0726464), wk = 0.0034602 k( 230) = ( 0.5942816 0.4073793 -0.0595839), wk = 0.0034602 k( 231) = ( 0.5995195 0.4109699 -0.0465215), wk = 0.0034602 k( 232) = ( 0.6047574 0.4145604 -0.0334591), wk = 0.0034602 k( 233) = ( 0.6047574 0.4145604 -0.0334591), wk = 0.0034602 k( 234) = ( 0.5999957 0.4112963 -0.0200633), wk = 0.0034602 k( 235) = ( 0.5952340 0.4080321 -0.0066675), wk = 0.0034602 k( 236) = ( 0.5904723 0.4047680 0.0067283), wk = 0.0034602 k( 237) = ( 0.5857106 0.4015039 0.0201241), wk = 0.0034602 k( 238) = ( 0.5809489 0.3982397 0.0335199), wk = 0.0034602 k( 239) = ( 0.5761872 0.3949756 0.0469157), wk = 0.0034602 k( 240) = ( 0.5714255 0.3917114 0.0603115), wk = 0.0034602 k( 241) = ( 0.5666638 0.3884473 0.0737073), wk = 0.0034602 k( 242) = ( 0.5619021 0.3851832 0.0871031), wk = 0.0034602 k( 243) = ( 0.5571404 0.3819190 0.1004989), wk = 0.0034602 k( 244) = ( 0.5523787 0.3786549 0.1138947), wk = 0.0034602 k( 245) = ( 0.5476170 0.3753907 0.1272905), wk = 0.0034602 k( 246) = ( 0.5428553 0.3721266 0.1406863), wk = 0.0034602 k( 247) = ( 0.5380936 0.3688625 0.1540821), wk = 0.0034602 k( 248) = ( 0.5333319 0.3655983 0.1674779), wk = 0.0034602 k( 249) = ( 0.5285702 0.3623342 0.1808737), wk = 0.0034602 k( 250) = ( 0.5238085 0.3590701 0.1942695), wk = 0.0034602 k( 251) = ( 0.5190468 0.3558059 0.2076652), wk = 0.0034602 k( 252) = ( 0.5142851 0.3525418 0.2210610), wk = 0.0034602 k( 253) = ( 0.5095234 0.3492776 0.2344568), wk = 0.0034602 k( 254) = ( 0.5047617 0.3460135 0.2478526), wk = 0.0034602 k( 255) = ( 0.5000000 0.3427494 0.2612484), wk = 0.0034602 k( 256) = ( 0.5000000 -0.1933233 -0.1473538), wk = 0.0034602 k( 257) = ( 0.5063489 -0.1829370 -0.1394371), wk = 0.0034602 k( 258) = ( 0.5126979 -0.1725506 -0.1315205), wk = 0.0034602 k( 259) = ( 0.5190468 -0.1621643 -0.1236039), wk = 0.0034602 k( 260) = ( 0.5253957 -0.1517779 -0.1156873), wk = 0.0034602 k( 261) = ( 0.5317447 -0.1413916 -0.1077707), wk = 0.0034602 k( 262) = ( 0.5380936 -0.1310052 -0.0998540), wk = 0.0034602 k( 263) = ( 0.5444425 -0.1206189 -0.0919374), wk = 0.0034602 k( 264) = ( 0.5507915 -0.1102325 -0.0840208), wk = 0.0034602 k( 265) = ( 0.5571404 -0.0998462 -0.0761042), wk = 0.0034602 k( 266) = ( 0.5634893 -0.0894599 -0.0681876), wk = 0.0034602 k( 267) = ( 0.5698382 -0.0790735 -0.0602710), wk = 0.0034602 k( 268) = ( 0.5761872 -0.0686872 -0.0523543), wk = 0.0034602 k( 269) = ( 0.5825361 -0.0583008 -0.0444377), wk = 0.0034602 k( 270) = ( 0.5888851 -0.0479145 -0.0365211), wk = 0.0034602 k( 271) = ( 0.5952340 -0.0375281 -0.0286045), wk = 0.0034602 k( 272) = ( 0.6015829 -0.0271418 -0.0206879), wk = 0.0034602 k( 273) = ( 0.6079318 -0.0167554 -0.0127712), wk = 0.0034602 k( 274) = ( 0.6142808 -0.0063691 -0.0048546), wk = 0.0034602 k( 275) = ( 0.6206297 0.0040172 0.0030620), wk = 0.0034602 k( 276) = ( 0.6269786 0.0144036 0.0109786), wk = 0.0034602 k( 277) = ( 0.6333276 0.0247899 0.0188952), wk = 0.0034602 k( 278) = ( 0.6396765 0.0351763 0.0268119), wk = 0.0034602 k( 279) = ( 0.6460254 0.0455626 0.0347285), wk = 0.0034602 k( 280) = ( 0.6523744 0.0559490 0.0426451), wk = 0.0034602 k( 281) = ( 0.6587233 0.0663353 0.0505617), wk = 0.0034602 k( 282) = ( 0.6650722 0.0767217 0.0584783), wk = 0.0034602 k( 283) = ( 0.6714212 0.0871080 0.0663950), wk = 0.0034602 k( 284) = ( 0.6777701 0.0974943 0.0743116), wk = 0.0034602 k( 285) = ( 0.6841190 0.1078807 0.0822282), wk = 0.0034602 k( 286) = ( 0.6904680 0.1182670 0.0901448), wk = 0.0034602 k( 287) = ( 0.6968169 0.1286534 0.0980614), wk = 0.0034602 k( 288) = ( 0.7031658 0.1390397 0.1059780), wk = 0.0034602 k( 289) = ( 0.7095147 0.1494261 0.1138947), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0131579 0.0000000 -0.0000000), wk = 0.0034602 k( 3) = ( 0.0263158 0.0000000 -0.0000000), wk = 0.0034602 k( 4) = ( 0.0394737 -0.0000000 -0.0000000), wk = 0.0034602 k( 5) = ( 0.0526316 0.0000000 -0.0000000), wk = 0.0034602 k( 6) = ( 0.0657895 0.0000000 -0.0000000), wk = 0.0034602 k( 7) = ( 0.0789474 0.0000000 0.0000000), wk = 0.0034602 k( 8) = ( 0.0921053 0.0000000 0.0000000), wk = 0.0034602 k( 9) = ( 0.1052632 0.0000000 -0.0000000), wk = 0.0034602 k( 10) = ( 0.1184210 0.0000000 -0.0000000), wk = 0.0034602 k( 11) = ( 0.1315790 -0.0000000 0.0000000), wk = 0.0034602 k( 12) = ( 0.1447368 -0.0000000 0.0000000), wk = 0.0034602 k( 13) = ( 0.1578947 0.0000000 0.0000000), wk = 0.0034602 k( 14) = ( 0.1710526 -0.0000000 0.0000000), wk = 0.0034602 k( 15) = ( 0.1842105 -0.0000000 -0.0000000), wk = 0.0034602 k( 16) = ( 0.1973684 -0.0000000 0.0000000), wk = 0.0034602 k( 17) = ( 0.2105263 0.0000000 -0.0000000), wk = 0.0034602 k( 18) = ( 0.2236842 0.0000000 -0.0000000), wk = 0.0034602 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0034602 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2631579 0.0000000 -0.0000000), wk = 0.0034602 k( 22) = ( 0.2763158 -0.0000000 0.0000000), wk = 0.0034602 k( 23) = ( 0.2894737 -0.0000000 0.0000000), wk = 0.0034602 k( 24) = ( 0.3026316 0.0000000 -0.0000000), wk = 0.0034602 k( 25) = ( 0.3157895 0.0000000 -0.0000000), wk = 0.0034602 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0034602 k( 27) = ( 0.3421053 -0.0000000 0.0000000), wk = 0.0034602 k( 28) = ( 0.3552632 0.0000000 -0.0000000), wk = 0.0034602 k( 29) = ( 0.3684211 0.0000000 -0.0000000), wk = 0.0034602 k( 30) = ( 0.3815789 0.0000000 -0.0000000), wk = 0.0034602 k( 31) = ( 0.3947368 -0.0000000 0.0000000), wk = 0.0034602 k( 32) = ( 0.4078947 0.0000000 -0.0000000), wk = 0.0034602 k( 33) = ( 0.4210526 -0.0000000 -0.0000000), wk = 0.0034602 k( 34) = ( 0.4342105 0.0000000 -0.0000000), wk = 0.0034602 k( 35) = ( 0.4473684 0.0000000 -0.0000000), wk = 0.0034602 k( 36) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0034602 k( 37) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.4868421 -0.0000000 0.0000000), wk = 0.0034602 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 41) = ( 0.5000000 0.0082996 -0.0082996), wk = 0.0034602 k( 42) = ( 0.5000000 0.0165992 -0.0165992), wk = 0.0034602 k( 43) = ( 0.5000000 0.0248987 -0.0248987), wk = 0.0034602 k( 44) = ( 0.5000000 0.0331983 -0.0331983), wk = 0.0034602 k( 45) = ( 0.5000000 0.0414979 -0.0414979), wk = 0.0034602 k( 46) = ( 0.5000000 0.0497975 -0.0497975), wk = 0.0034602 k( 47) = ( 0.5000000 0.0580970 -0.0580971), wk = 0.0034602 k( 48) = ( 0.5000000 0.0663966 -0.0663966), wk = 0.0034602 k( 49) = ( 0.5000000 0.0746962 -0.0746962), wk = 0.0034602 k( 50) = ( 0.5000000 0.0829958 -0.0829958), wk = 0.0034602 k( 51) = ( 0.5000000 0.0912954 -0.0912954), wk = 0.0034602 k( 52) = ( 0.5000000 0.0995949 -0.0995949), wk = 0.0034602 k( 53) = ( 0.5000000 0.1078945 -0.1078945), wk = 0.0034602 k( 54) = ( 0.5000000 0.1161941 -0.1161941), wk = 0.0034602 k( 55) = ( 0.5000000 0.1244937 -0.1244937), wk = 0.0034602 k( 56) = ( 0.5000000 0.1327933 -0.1327933), wk = 0.0034602 k( 57) = ( 0.5000000 0.1410928 -0.1410928), wk = 0.0034602 k( 58) = ( 0.5000000 0.1493924 -0.1493924), wk = 0.0034602 k( 59) = ( 0.5000000 0.1576920 -0.1576920), wk = 0.0034602 k( 60) = ( 0.5000000 0.1659916 -0.1659916), wk = 0.0034602 k( 61) = ( 0.5000000 0.1742912 -0.1742912), wk = 0.0034602 k( 62) = ( 0.5000000 0.1825907 -0.1825907), wk = 0.0034602 k( 63) = ( 0.5000000 0.1908903 -0.1908903), wk = 0.0034602 k( 64) = ( 0.5000000 0.1991899 -0.1991899), wk = 0.0034602 k( 65) = ( 0.5000000 0.2074895 -0.2074895), wk = 0.0034602 k( 66) = ( 0.5000000 0.2157890 -0.2157890), wk = 0.0034602 k( 67) = ( 0.5000000 0.2240886 -0.2240886), wk = 0.0034602 k( 68) = ( 0.5000000 0.2323882 -0.2323882), wk = 0.0034602 k( 69) = ( 0.5000000 0.2406878 -0.2406878), wk = 0.0034602 k( 70) = ( 0.5000000 0.2489873 -0.2489873), wk = 0.0034602 k( 71) = ( 0.5000000 0.2572869 -0.2572869), wk = 0.0034602 k( 72) = ( 0.5000000 0.2655865 -0.2655865), wk = 0.0034602 k( 73) = ( 0.5000000 0.2738861 -0.2738861), wk = 0.0034602 k( 74) = ( 0.5000000 0.2821857 -0.2821857), wk = 0.0034602 k( 75) = ( 0.5000000 0.2904852 -0.2904852), wk = 0.0034602 k( 76) = ( 0.7095147 0.5000000 0.2904852), wk = 0.0034602 k( 77) = ( 0.7014565 0.5000000 0.2985435), wk = 0.0034602 k( 78) = ( 0.6933982 0.5000000 0.3066018), wk = 0.0034602 k( 79) = ( 0.6853400 0.5000000 0.3146600), wk = 0.0034602 k( 80) = ( 0.6772817 0.5000000 0.3227183), wk = 0.0034602 k( 81) = ( 0.6692235 0.5000000 0.3307766), wk = 0.0034602 k( 82) = ( 0.6611652 0.5000000 0.3388348), wk = 0.0034602 k( 83) = ( 0.6531069 0.5000000 0.3468931), wk = 0.0034602 k( 84) = ( 0.6450487 0.5000000 0.3549513), wk = 0.0034602 k( 85) = ( 0.6369904 0.5000000 0.3630096), wk = 0.0034602 k( 86) = ( 0.6289322 0.5000000 0.3710678), wk = 0.0034602 k( 87) = ( 0.6208739 0.5000000 0.3791261), wk = 0.0034602 k( 88) = ( 0.6128156 0.5000000 0.3871844), wk = 0.0034602 k( 89) = ( 0.6047574 0.5000000 0.3952426), wk = 0.0034602 k( 90) = ( 0.5966991 0.5000000 0.4033009), wk = 0.0034602 k( 91) = ( 0.5886409 0.5000000 0.4113591), wk = 0.0034602 k( 92) = ( 0.5805826 0.5000000 0.4194174), wk = 0.0034602 k( 93) = ( 0.5725243 0.5000000 0.4274757), wk = 0.0034602 k( 94) = ( 0.5644661 0.5000000 0.4355339), wk = 0.0034602 k( 95) = ( 0.5564078 0.5000000 0.4435922), wk = 0.0034602 k( 96) = ( 0.5483496 0.5000000 0.4516504), wk = 0.0034602 k( 97) = ( 0.5402913 0.5000000 0.4597087), wk = 0.0034602 k( 98) = ( 0.5322330 0.5000000 0.4677670), wk = 0.0034602 k( 99) = ( 0.5241748 0.5000000 0.4758252), wk = 0.0034602 k( 100) = ( 0.5161165 0.5000000 0.4838835), wk = 0.0034602 k( 101) = ( 0.5080583 0.5000000 0.4919417), wk = 0.0034602 k( 102) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 103) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 104) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0034602 k( 105) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0034602 k( 106) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0034602 k( 107) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0034602 k( 108) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0034602 k( 109) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0034602 k( 110) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0034602 k( 111) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0034602 k( 112) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034602 k( 113) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0034602 k( 114) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0034602 k( 115) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0034602 k( 116) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0034602 k( 117) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0034602 k( 118) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034602 k( 119) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0034602 k( 120) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0034602 k( 121) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034602 k( 122) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0034602 k( 123) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0034602 k( 124) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0034602 k( 125) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0034602 k( 126) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0034602 k( 127) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0034602 k( 128) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0034602 k( 129) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0034602 k( 130) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034602 k( 131) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0034602 k( 132) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0034602 k( 133) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034602 k( 134) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0034602 k( 135) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0034602 k( 136) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0034602 k( 137) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0034602 k( 138) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0034602 k( 139) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034602 k( 140) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0034602 k( 141) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0034602 k( 142) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0034602 k( 143) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0034602 k( 144) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0034602 k( 145) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0034602 k( 146) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0034602 k( 147) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0034602 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 150) = ( 0.0082342 0.0000000 -0.0082342), wk = 0.0034602 k( 151) = ( 0.0164684 0.0000000 -0.0164684), wk = 0.0034602 k( 152) = ( 0.0247027 -0.0000000 -0.0247027), wk = 0.0034602 k( 153) = ( 0.0329369 -0.0000000 -0.0329369), wk = 0.0034602 k( 154) = ( 0.0411711 0.0000000 -0.0411711), wk = 0.0034602 k( 155) = ( 0.0494053 0.0000000 -0.0494053), wk = 0.0034602 k( 156) = ( 0.0576395 0.0000000 -0.0576395), wk = 0.0034602 k( 157) = ( 0.0658738 -0.0000000 -0.0658738), wk = 0.0034602 k( 158) = ( 0.0741080 -0.0000000 -0.0741080), wk = 0.0034602 k( 159) = ( 0.0823422 -0.0000000 -0.0823422), wk = 0.0034602 k( 160) = ( 0.0905764 0.0000000 -0.0905764), wk = 0.0034602 k( 161) = ( 0.0988107 0.0000000 -0.0988107), wk = 0.0034602 k( 162) = ( 0.1070449 0.0000000 -0.1070449), wk = 0.0034602 k( 163) = ( 0.1152791 0.0000000 -0.1152791), wk = 0.0034602 k( 164) = ( 0.1235133 -0.0000000 -0.1235133), wk = 0.0034602 k( 165) = ( 0.1317475 -0.0000000 -0.1317475), wk = 0.0034602 k( 166) = ( 0.1399818 0.0000000 -0.1399818), wk = 0.0034602 k( 167) = ( 0.1482160 -0.0000000 -0.1482160), wk = 0.0034602 k( 168) = ( 0.1564502 0.0000000 -0.1564502), wk = 0.0034602 k( 169) = ( 0.1646844 0.0000000 -0.1646844), wk = 0.0034602 k( 170) = ( 0.1729187 0.0000000 -0.1729187), wk = 0.0034602 k( 171) = ( 0.1811529 0.0000000 -0.1811529), wk = 0.0034602 k( 172) = ( 0.1893871 0.0000000 -0.1893871), wk = 0.0034602 k( 173) = ( 0.1976213 0.0000000 -0.1976213), wk = 0.0034602 k( 174) = ( 0.2058555 -0.0000000 -0.2058555), wk = 0.0034602 k( 175) = ( 0.2140897 -0.0000000 -0.2140897), wk = 0.0034602 k( 176) = ( 0.2223240 0.0000000 -0.2223240), wk = 0.0034602 k( 177) = ( 0.2305582 0.0000000 -0.2305582), wk = 0.0034602 k( 178) = ( 0.2387924 -0.0000000 -0.2387924), wk = 0.0034602 k( 179) = ( 0.2470266 -0.0000000 -0.2470266), wk = 0.0034602 k( 180) = ( 0.2552609 0.0000000 -0.2552609), wk = 0.0034602 k( 181) = ( 0.2634951 -0.0000000 -0.2634951), wk = 0.0034602 k( 182) = ( 0.2717293 -0.0000000 -0.2717293), wk = 0.0034602 k( 183) = ( 0.2799635 -0.0000000 -0.2799635), wk = 0.0034602 k( 184) = ( 0.2881977 0.0000000 -0.2881977), wk = 0.0034602 k( 185) = ( 0.2964320 -0.0000000 -0.2964320), wk = 0.0034602 k( 186) = ( 0.3046662 0.0000000 -0.3046662), wk = 0.0034602 k( 187) = ( 0.3129004 -0.0000000 -0.3129004), wk = 0.0034602 k( 188) = ( 0.3211346 -0.0000000 -0.3211346), wk = 0.0034602 k( 189) = ( 0.3293688 -0.0000000 -0.3293688), wk = 0.0034602 k( 190) = ( 0.3376031 -0.0000000 -0.3376031), wk = 0.0034602 k( 191) = ( 0.3458373 0.0000000 -0.3458373), wk = 0.0034602 k( 192) = ( 0.3540715 0.0000000 -0.3540715), wk = 0.0034602 k( 193) = ( 0.3623057 0.0000000 -0.3623057), wk = 0.0034602 k( 194) = ( 0.3705400 0.0000000 -0.3705400), wk = 0.0034602 k( 195) = ( 0.3787742 0.0000000 -0.3787742), wk = 0.0034602 k( 196) = ( 0.3870084 -0.0000000 -0.3870084), wk = 0.0034602 k( 197) = ( 0.3952426 0.0000000 -0.3952426), wk = 0.0034602 k( 198) = ( 0.6047574 0.3952426 0.0000000), wk = 0.0034602 k( 199) = ( 0.5966991 0.4033009 0.0000000), wk = 0.0034602 k( 200) = ( 0.5886409 0.4113591 -0.0000000), wk = 0.0034602 k( 201) = ( 0.5805826 0.4194174 0.0000000), wk = 0.0034602 k( 202) = ( 0.5725243 0.4274757 -0.0000000), wk = 0.0034602 k( 203) = ( 0.5644661 0.4355339 0.0000000), wk = 0.0034602 k( 204) = ( 0.5564078 0.4435922 -0.0000000), wk = 0.0034602 k( 205) = ( 0.5483496 0.4516504 0.0000000), wk = 0.0034602 k( 206) = ( 0.5402913 0.4597087 0.0000000), wk = 0.0034602 k( 207) = ( 0.5322330 0.4677670 0.0000000), wk = 0.0034602 k( 208) = ( 0.5241748 0.4758252 0.0000000), wk = 0.0034602 k( 209) = ( 0.5161165 0.4838835 -0.0000000), wk = 0.0034602 k( 210) = ( 0.5080583 0.4919417 0.0000000), wk = 0.0034602 k( 211) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 212) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 213) = ( 0.5052379 0.5052379 0.0145243), wk = 0.0034602 k( 214) = ( 0.5104757 0.5104757 0.0290485), wk = 0.0034602 k( 215) = ( 0.5157136 0.5157136 0.0435728), wk = 0.0034602 k( 216) = ( 0.5209515 0.5209515 0.0580970), wk = 0.0034602 k( 217) = ( 0.5261893 0.5261893 0.0726213), wk = 0.0034602 k( 218) = ( 0.5314272 0.5314272 0.0871456), wk = 0.0034602 k( 219) = ( 0.5366651 0.5366651 0.1016698), wk = 0.0034602 k( 220) = ( 0.5419029 0.5419029 0.1161941), wk = 0.0034602 k( 221) = ( 0.5471408 0.5471408 0.1307184), wk = 0.0034602 k( 222) = ( 0.5523787 0.5523787 0.1452426), wk = 0.0034602 k( 223) = ( 0.5576166 0.5576166 0.1597669), wk = 0.0034602 k( 224) = ( 0.5628544 0.5628544 0.1742912), wk = 0.0034602 k( 225) = ( 0.5680923 0.5680923 0.1888154), wk = 0.0034602 k( 226) = ( 0.5733302 0.5733302 0.2033397), wk = 0.0034602 k( 227) = ( 0.5785680 0.5785680 0.2178639), wk = 0.0034602 k( 228) = ( 0.5838059 0.5838059 0.2323882), wk = 0.0034602 k( 229) = ( 0.5890438 0.5890438 0.2469125), wk = 0.0034602 k( 230) = ( 0.5942816 0.5942816 0.2614367), wk = 0.0034602 k( 231) = ( 0.5995195 0.5995195 0.2759610), wk = 0.0034602 k( 232) = ( 0.6047574 0.6047574 0.2904852), wk = 0.0034602 k( 233) = ( 0.6047574 0.6047574 0.2904852), wk = 0.0034602 k( 234) = ( 0.5999957 0.5999957 0.3000086), wk = 0.0034602 k( 235) = ( 0.5952340 0.5952340 0.3095320), wk = 0.0034602 k( 236) = ( 0.5904723 0.5904723 0.3190554), wk = 0.0034602 k( 237) = ( 0.5857106 0.5857106 0.3285788), wk = 0.0034602 k( 238) = ( 0.5809489 0.5809489 0.3381022), wk = 0.0034602 k( 239) = ( 0.5761872 0.5761872 0.3476256), wk = 0.0034602 k( 240) = ( 0.5714255 0.5714255 0.3571490), wk = 0.0034602 k( 241) = ( 0.5666638 0.5666638 0.3666724), wk = 0.0034602 k( 242) = ( 0.5619021 0.5619021 0.3761958), wk = 0.0034602 k( 243) = ( 0.5571404 0.5571404 0.3857192), wk = 0.0034602 k( 244) = ( 0.5523787 0.5523787 0.3952426), wk = 0.0034602 k( 245) = ( 0.5476170 0.5476170 0.4047660), wk = 0.0034602 k( 246) = ( 0.5428553 0.5428553 0.4142894), wk = 0.0034602 k( 247) = ( 0.5380936 0.5380936 0.4238128), wk = 0.0034602 k( 248) = ( 0.5333319 0.5333319 0.4333362), wk = 0.0034602 k( 249) = ( 0.5285702 0.5285702 0.4428596), wk = 0.0034602 k( 250) = ( 0.5238085 0.5238085 0.4523830), wk = 0.0034602 k( 251) = ( 0.5190468 0.5190468 0.4619064), wk = 0.0034602 k( 252) = ( 0.5142851 0.5142851 0.4714298), wk = 0.0034602 k( 253) = ( 0.5095234 0.5095234 0.4809532), wk = 0.0034602 k( 254) = ( 0.5047617 0.5047617 0.4904766), wk = 0.0034602 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 256) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034602 k( 257) = ( 0.5063489 0.0119770 0.0119770), wk = 0.0034602 k( 258) = ( 0.5126979 0.0239541 0.0239541), wk = 0.0034602 k( 259) = ( 0.5190468 0.0359311 0.0359312), wk = 0.0034602 k( 260) = ( 0.5253957 0.0479082 0.0479082), wk = 0.0034602 k( 261) = ( 0.5317447 0.0598853 0.0598852), wk = 0.0034602 k( 262) = ( 0.5380936 0.0718623 0.0718623), wk = 0.0034602 k( 263) = ( 0.5444425 0.0838393 0.0838393), wk = 0.0034602 k( 264) = ( 0.5507915 0.0958164 0.0958164), wk = 0.0034602 k( 265) = ( 0.5571404 0.1077934 0.1077934), wk = 0.0034602 k( 266) = ( 0.5634893 0.1197705 0.1197705), wk = 0.0034602 k( 267) = ( 0.5698382 0.1317475 0.1317475), wk = 0.0034602 k( 268) = ( 0.5761872 0.1437246 0.1437246), wk = 0.0034602 k( 269) = ( 0.5825361 0.1557016 0.1557016), wk = 0.0034602 k( 270) = ( 0.5888851 0.1676787 0.1676787), wk = 0.0034602 k( 271) = ( 0.5952340 0.1796557 0.1796557), wk = 0.0034602 k( 272) = ( 0.6015829 0.1916328 0.1916328), wk = 0.0034602 k( 273) = ( 0.6079318 0.2036098 0.2036098), wk = 0.0034602 k( 274) = ( 0.6142808 0.2155869 0.2155869), wk = 0.0034602 k( 275) = ( 0.6206297 0.2275639 0.2275639), wk = 0.0034602 k( 276) = ( 0.6269786 0.2395410 0.2395410), wk = 0.0034602 k( 277) = ( 0.6333276 0.2515180 0.2515180), wk = 0.0034602 k( 278) = ( 0.6396765 0.2634951 0.2634951), wk = 0.0034602 k( 279) = ( 0.6460254 0.2754721 0.2754721), wk = 0.0034602 k( 280) = ( 0.6523744 0.2874492 0.2874492), wk = 0.0034602 k( 281) = ( 0.6587233 0.2994262 0.2994262), wk = 0.0034602 k( 282) = ( 0.6650722 0.3114033 0.3114033), wk = 0.0034602 k( 283) = ( 0.6714212 0.3233803 0.3233803), wk = 0.0034602 k( 284) = ( 0.6777701 0.3353574 0.3353574), wk = 0.0034602 k( 285) = ( 0.6841190 0.3473344 0.3473344), wk = 0.0034602 k( 286) = ( 0.6904680 0.3593115 0.3593115), wk = 0.0034602 k( 287) = ( 0.6968169 0.3712885 0.3712885), wk = 0.0034602 k( 288) = ( 0.7031658 0.3832656 0.3832656), wk = 0.0034602 k( 289) = ( 0.7095147 0.3952426 0.3952426), wk = 0.0034602 Dense grid: 55689 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24203 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 142, 40) NL pseudopotentials 0.10 Mb ( 71, 91) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.01 Mb ( 956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 142, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 91, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./BaCO3.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 42.8 secs Computing kpt #: 3 total cpu time spent up to now is 43.9 secs Computing kpt #: 4 total cpu time spent up to now is 45.0 secs Computing kpt #: 5 total cpu time spent up to now is 46.2 secs Computing kpt #: 6 total cpu time spent up to now is 47.4 secs Computing kpt #: 7 total cpu time spent up to now is 48.5 secs Computing kpt #: 8 total cpu time spent up to now is 49.9 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 52.4 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 57.2 secs Computing kpt #: 15 total cpu time spent up to now is 58.4 secs Computing kpt #: 16 total cpu time spent up to now is 59.6 secs Computing kpt #: 17 total cpu time spent up to now is 60.8 secs Computing kpt #: 18 total cpu time spent up to now is 61.9 secs Computing kpt #: 19 total cpu time spent up to now is 63.2 secs Computing kpt #: 20 total cpu time spent up to now is 64.5 secs Computing kpt #: 21 total cpu time spent up to now is 65.7 secs Computing kpt #: 22 total cpu time spent up to now is 66.8 secs Computing kpt #: 23 total cpu time spent up to now is 68.1 secs Computing kpt #: 24 total cpu time spent up to now is 69.4 secs Computing kpt #: 25 total cpu time spent up to now is 70.8 secs Computing kpt #: 26 total cpu time spent up to now is 72.1 secs Computing kpt #: 27 total cpu time spent up to now is 73.4 secs Computing kpt #: 28 total cpu time spent up to now is 74.6 secs Computing kpt #: 29 total cpu time spent up to now is 75.9 secs Computing kpt #: 30 total cpu time spent up to now is 77.3 secs Computing kpt #: 31 total cpu time spent up to now is 78.7 secs Computing kpt #: 32 total cpu time spent up to now is 79.9 secs Computing kpt #: 33 total cpu time spent up to now is 81.2 secs Computing kpt #: 34 total cpu time spent up to now is 82.8 secs Computing kpt #: 35 total cpu time spent up to now is 84.0 secs Computing kpt #: 36 total cpu time spent up to now is 85.3 secs Computing kpt #: 37 total cpu time spent up to now is 86.9 secs Computing kpt #: 38 total cpu time spent up to now is 88.3 secs Computing kpt #: 39 total cpu time spent up to now is 89.6 secs Computing kpt #: 40 total cpu time spent up to now is 91.2 secs Computing kpt #: 41 total cpu time spent up to now is 92.8 secs Computing kpt #: 42 total cpu time spent up to now is 94.1 secs Computing kpt #: 43 total cpu time spent up to now is 95.5 secs Computing kpt #: 44 total cpu time spent up to now is 96.8 secs Computing kpt #: 45 total cpu time spent up to now is 98.1 secs Computing kpt #: 46 total cpu time spent up to now is 99.6 secs Computing kpt #: 47 total cpu time spent up to now is 101.3 secs Computing kpt #: 48 total cpu time spent up to now is 102.9 secs Computing kpt #: 49 total cpu time spent up to now is 104.4 secs Computing kpt #: 50 total cpu time spent up to now is 105.9 secs Computing kpt #: 51 total cpu time spent up to now is 107.5 secs Computing kpt #: 52 total cpu time spent up to now is 108.6 secs Computing kpt #: 53 total cpu time spent up to now is 109.9 secs Computing kpt #: 54 total cpu time spent up to now is 111.6 secs Computing kpt #: 55 total cpu time spent up to now is 113.0 secs Computing kpt #: 56 total cpu time spent up to now is 114.4 secs Computing kpt #: 57 total cpu time spent up to now is 115.8 secs Computing kpt #: 58 total cpu time spent up to now is 117.0 secs Computing kpt #: 59 total cpu time spent up to now is 118.3 secs Computing kpt #: 60 total cpu time spent up to now is 119.7 secs Computing kpt #: 61 total cpu time spent up to now is 121.2 secs Computing kpt #: 62 total cpu time spent up to now is 122.7 secs Computing kpt #: 63 total cpu time spent up to now is 124.1 secs Computing kpt #: 64 total cpu time spent up to now is 125.5 secs Computing kpt #: 65 total cpu time spent up to now is 126.7 secs Computing kpt #: 66 total cpu time spent up to now is 128.2 secs Computing kpt #: 67 total cpu time spent up to now is 129.9 secs Computing kpt #: 68 total cpu time spent up to now is 131.2 secs Computing kpt #: 69 total cpu time spent up to now is 132.6 secs Computing kpt #: 70 total cpu time spent up to now is 133.9 secs Computing kpt #: 71 total cpu time spent up to now is 135.3 secs Computing kpt #: 72 total cpu time spent up to now is 137.0 secs Computing kpt #: 73 total cpu time spent up to now is 138.3 secs Computing kpt #: 74 total cpu time spent up to now is 139.5 secs Computing kpt #: 75 total cpu time spent up to now is 140.8 secs Computing kpt #: 76 total cpu time spent up to now is 142.0 secs Computing kpt #: 77 total cpu time spent up to now is 143.2 secs Computing kpt #: 78 total cpu time spent up to now is 144.4 secs Computing kpt #: 79 total cpu time spent up to now is 145.6 secs Computing kpt #: 80 total cpu time spent up to now is 146.8 secs Computing kpt #: 81 total cpu time spent up to now is 148.0 secs Computing kpt #: 82 total cpu time spent up to now is 149.2 secs Computing kpt #: 83 total cpu time spent up to now is 150.4 secs Computing kpt #: 84 total cpu time spent up to now is 152.1 secs Computing kpt #: 85 total cpu time spent up to now is 153.3 secs Computing kpt #: 86 total cpu time spent up to now is 154.5 secs Computing kpt #: 87 total cpu time spent up to now is 155.6 secs Computing kpt #: 88 total cpu time spent up to now is 156.7 secs Computing kpt #: 89 total cpu time spent up to now is 157.9 secs Computing kpt #: 90 total cpu time spent up to now is 159.1 secs Computing kpt #: 91 total cpu time spent up to now is 160.3 secs Computing kpt #: 92 total cpu time spent up to now is 161.4 secs Computing kpt #: 93 total cpu time spent up to now is 162.5 secs Computing kpt #: 94 total cpu time spent up to now is 163.6 secs Computing kpt #: 95 total cpu time spent up to now is 165.0 secs Computing kpt #: 96 total cpu time spent up to now is 166.2 secs Computing kpt #: 97 total cpu time spent up to now is 167.3 secs Computing kpt #: 98 total cpu time spent up to now is 168.5 secs Computing kpt #: 99 total cpu time spent up to now is 169.6 secs Computing kpt #: 100 total cpu time spent up to now is 170.9 secs Computing kpt #: 101 total cpu time spent up to now is 172.3 secs Computing kpt #: 102 total cpu time spent up to now is 173.4 secs Computing kpt #: 103 total cpu time spent up to now is 174.5 secs Computing kpt #: 104 total cpu time spent up to now is 175.6 secs Computing kpt #: 105 total cpu time spent up to now is 176.6 secs Computing kpt #: 106 total cpu time spent up to now is 177.9 secs Computing kpt #: 107 total cpu time spent up to now is 179.1 secs Computing kpt #: 108 total cpu time spent up to now is 180.3 secs Computing kpt #: 109 total cpu time spent up to now is 181.3 secs Computing kpt #: 110 total cpu time spent up to now is 182.4 secs Computing kpt #: 111 total cpu time spent up to now is 183.6 secs Computing kpt #: 112 total cpu time spent up to now is 184.8 secs Computing kpt #: 113 total cpu time spent up to now is 185.9 secs Computing kpt #: 114 total cpu time spent up to now is 187.2 secs Computing kpt #: 115 total cpu time spent up to now is 188.2 secs Computing kpt #: 116 total cpu time spent up to now is 189.4 secs Computing kpt #: 117 total cpu time spent up to now is 190.5 secs Computing kpt #: 118 total cpu time spent up to now is 191.7 secs Computing kpt #: 119 total cpu time spent up to now is 193.1 secs Computing kpt #: 120 total cpu time spent up to now is 194.3 secs Computing kpt #: 121 total cpu time spent up to now is 195.4 secs Computing kpt #: 122 total cpu time spent up to now is 196.6 secs Computing kpt #: 123 total cpu time spent up to now is 197.7 secs Computing kpt #: 124 total cpu time spent up to now is 198.9 secs Computing kpt #: 125 total cpu time spent up to now is 200.2 secs Computing kpt #: 126 total cpu time spent up to now is 201.5 secs Computing kpt #: 127 total cpu time spent up to now is 202.9 secs Computing kpt #: 128 total cpu time spent up to now is 204.2 secs Computing kpt #: 129 total cpu time spent up to now is 205.5 secs Computing kpt #: 130 total cpu time spent up to now is 206.8 secs Computing kpt #: 131 total cpu time spent up to now is 208.0 secs Computing kpt #: 132 total cpu time spent up to now is 209.2 secs Computing kpt #: 133 total cpu time spent up to now is 210.4 secs Computing kpt #: 134 total cpu time spent up to now is 211.8 secs Computing kpt #: 135 total cpu time spent up to now is 212.9 secs Computing kpt #: 136 total cpu time spent up to now is 214.3 secs Computing kpt #: 137 total cpu time spent up to now is 215.4 secs Computing kpt #: 138 total cpu time spent up to now is 216.6 secs Computing kpt #: 139 total cpu time spent up to now is 217.7 secs Computing kpt #: 140 total cpu time spent up to now is 218.8 secs Computing kpt #: 141 total cpu time spent up to now is 220.0 secs Computing kpt #: 142 total cpu time spent up to now is 221.2 secs Computing kpt #: 143 total cpu time spent up to now is 222.4 secs Computing kpt #: 144 total cpu time spent up to now is 223.5 secs Computing kpt #: 145 total cpu time spent up to now is 224.6 secs Computing kpt #: 146 total cpu time spent up to now is 225.8 secs Computing kpt #: 147 total cpu time spent up to now is 227.2 secs Computing kpt #: 148 total cpu time spent up to now is 228.7 secs Computing kpt #: 149 total cpu time spent up to now is 229.8 secs Computing kpt #: 150 total cpu time spent up to now is 230.9 secs Computing kpt #: 151 total cpu time spent up to now is 232.1 secs Computing kpt #: 152 total cpu time spent up to now is 233.4 secs Computing kpt #: 153 total cpu time spent up to now is 234.6 secs Computing kpt #: 154 total cpu time spent up to now is 235.8 secs Computing kpt #: 155 total cpu time spent up to now is 236.9 secs Computing kpt #: 156 total cpu time spent up to now is 238.1 secs Computing kpt #: 157 total cpu time spent up to now is 239.3 secs Computing kpt #: 158 total cpu time spent up to now is 240.5 secs Computing kpt #: 159 total cpu time spent up to now is 241.6 secs Computing kpt #: 160 total cpu time spent up to now is 242.8 secs Computing kpt #: 161 total cpu time spent up to now is 243.9 secs Computing kpt #: 162 total cpu time spent up to now is 245.1 secs Computing kpt #: 163 total cpu time spent up to now is 246.3 secs Computing kpt #: 164 total cpu time spent up to now is 248.1 secs Computing kpt #: 165 total cpu time spent up to now is 249.7 secs Computing kpt #: 166 total cpu time spent up to now is 251.6 secs Computing kpt #: 167 total cpu time spent up to now is 253.5 secs Computing kpt #: 168 total cpu time spent up to now is 254.7 secs Computing kpt #: 169 total cpu time spent up to now is 256.2 secs Computing kpt #: 170 total cpu time spent up to now is 257.3 secs Computing kpt #: 171 total cpu time spent up to now is 258.6 secs Computing kpt #: 172 total cpu time spent up to now is 259.7 secs Computing kpt #: 173 total cpu time spent up to now is 261.0 secs Computing kpt #: 174 total cpu time spent up to now is 262.2 secs Computing kpt #: 175 total cpu time spent up to now is 263.4 secs Computing kpt #: 176 total cpu time spent up to now is 264.7 secs Computing kpt #: 177 total cpu time spent up to now is 265.8 secs Computing kpt #: 178 total cpu time spent up to now is 267.0 secs Computing kpt #: 179 total cpu time spent up to now is 268.3 secs Computing kpt #: 180 total cpu time spent up to now is 269.8 secs Computing kpt #: 181 total cpu time spent up to now is 271.0 secs Computing kpt #: 182 total cpu time spent up to now is 272.4 secs Computing kpt #: 183 total cpu time spent up to now is 273.8 secs Computing kpt #: 184 total cpu time spent up to now is 275.1 secs Computing kpt #: 185 total cpu time spent up to now is 276.5 secs Computing kpt #: 186 total cpu time spent up to now is 278.0 secs Computing kpt #: 187 total cpu time spent up to now is 279.6 secs Computing kpt #: 188 total cpu time spent up to now is 281.0 secs Computing kpt #: 189 total cpu time spent up to now is 282.4 secs Computing kpt #: 190 total cpu time spent up to now is 284.8 secs Computing kpt #: 191 total cpu time spent up to now is 286.6 secs Computing kpt #: 192 total cpu time spent up to now is 287.9 secs Computing kpt #: 193 total cpu time spent up to now is 289.7 secs Computing kpt #: 194 total cpu time spent up to now is 291.0 secs Computing kpt #: 195 total cpu time spent up to now is 292.2 secs Computing kpt #: 196 total cpu time spent up to now is 293.6 secs Computing kpt #: 197 total cpu time spent up to now is 295.0 secs Computing kpt #: 198 total cpu time spent up to now is 296.2 secs Computing kpt #: 199 total cpu time spent up to now is 297.7 secs Computing kpt #: 200 total cpu time spent up to now is 299.0 secs Computing kpt #: 201 total cpu time spent up to now is 300.5 secs Computing kpt #: 202 total cpu time spent up to now is 301.9 secs Computing kpt #: 203 total cpu time spent up to now is 303.2 secs Computing kpt #: 204 total cpu time spent up to now is 304.5 secs Computing kpt #: 205 total cpu time spent up to now is 305.8 secs Computing kpt #: 206 total cpu time spent up to now is 307.1 secs Computing kpt #: 207 total cpu time spent up to now is 308.4 secs Computing kpt #: 208 total cpu time spent up to now is 309.7 secs Computing kpt #: 209 total cpu time spent up to now is 311.2 secs Computing kpt #: 210 total cpu time spent up to now is 312.6 secs Computing kpt #: 211 total cpu time spent up to now is 314.0 secs Computing kpt #: 212 total cpu time spent up to now is 315.4 secs Computing kpt #: 213 total cpu time spent up to now is 316.8 secs Computing kpt #: 214 total cpu time spent up to now is 318.1 secs Computing kpt #: 215 total cpu time spent up to now is 319.5 secs Computing kpt #: 216 total cpu time spent up to now is 320.9 secs Computing kpt #: 217 total cpu time spent up to now is 322.2 secs Computing kpt #: 218 total cpu time spent up to now is 323.7 secs Computing kpt #: 219 total cpu time spent up to now is 325.1 secs Computing kpt #: 220 total cpu time spent up to now is 326.4 secs Computing kpt #: 221 total cpu time spent up to now is 327.8 secs Computing kpt #: 222 total cpu time spent up to now is 329.3 secs Computing kpt #: 223 total cpu time spent up to now is 330.6 secs Computing kpt #: 224 total cpu time spent up to now is 332.0 secs Computing kpt #: 225 total cpu time spent up to now is 333.3 secs Computing kpt #: 226 total cpu time spent up to now is 334.8 secs Computing kpt #: 227 total cpu time spent up to now is 336.0 secs Computing kpt #: 228 total cpu time spent up to now is 337.3 secs Computing kpt #: 229 total cpu time spent up to now is 338.6 secs Computing kpt #: 230 total cpu time spent up to now is 339.8 secs Computing kpt #: 231 total cpu time spent up to now is 341.1 secs Computing kpt #: 232 total cpu time spent up to now is 342.4 secs Computing kpt #: 233 total cpu time spent up to now is 343.6 secs Computing kpt #: 234 total cpu time spent up to now is 344.8 secs Computing kpt #: 235 total cpu time spent up to now is 346.0 secs Computing kpt #: 236 total cpu time spent up to now is 347.2 secs Computing kpt #: 237 total cpu time spent up to now is 348.4 secs Computing kpt #: 238 total cpu time spent up to now is 349.6 secs Computing kpt #: 239 total cpu time spent up to now is 350.8 secs Computing kpt #: 240 total cpu time spent up to now is 352.0 secs Computing kpt #: 241 total cpu time spent up to now is 353.2 secs Computing kpt #: 242 total cpu time spent up to now is 354.4 secs Computing kpt #: 243 total cpu time spent up to now is 355.5 secs Computing kpt #: 244 total cpu time spent up to now is 356.7 secs Computing kpt #: 245 total cpu time spent up to now is 357.9 secs Computing kpt #: 246 total cpu time spent up to now is 359.1 secs Computing kpt #: 247 total cpu time spent up to now is 360.2 secs Computing kpt #: 248 total cpu time spent up to now is 361.4 secs Computing kpt #: 249 total cpu time spent up to now is 362.5 secs Computing kpt #: 250 total cpu time spent up to now is 363.6 secs Computing kpt #: 251 total cpu time spent up to now is 364.8 secs Computing kpt #: 252 total cpu time spent up to now is 365.8 secs Computing kpt #: 253 total cpu time spent up to now is 367.0 secs Computing kpt #: 254 total cpu time spent up to now is 368.1 secs Computing kpt #: 255 total cpu time spent up to now is 369.2 secs Computing kpt #: 256 total cpu time spent up to now is 371.0 secs Computing kpt #: 257 total cpu time spent up to now is 372.6 secs Computing kpt #: 258 total cpu time spent up to now is 373.9 secs Computing kpt #: 259 total cpu time spent up to now is 375.6 secs Computing kpt #: 260 total cpu time spent up to now is 376.9 secs Computing kpt #: 261 total cpu time spent up to now is 378.5 secs Computing kpt #: 262 total cpu time spent up to now is 380.1 secs Computing kpt #: 263 total cpu time spent up to now is 381.5 secs Computing kpt #: 264 total cpu time spent up to now is 382.9 secs Computing kpt #: 265 total cpu time spent up to now is 384.1 secs Computing kpt #: 266 total cpu time spent up to now is 385.3 secs Computing kpt #: 267 total cpu time spent up to now is 386.6 secs Computing kpt #: 268 total cpu time spent up to now is 387.9 secs Computing kpt #: 269 total cpu time spent up to now is 389.1 secs Computing kpt #: 270 total cpu time spent up to now is 390.3 secs Computing kpt #: 271 total cpu time spent up to now is 391.6 secs Computing kpt #: 272 total cpu time spent up to now is 392.7 secs Computing kpt #: 273 total cpu time spent up to now is 394.0 secs Computing kpt #: 274 total cpu time spent up to now is 395.3 secs Computing kpt #: 275 total cpu time spent up to now is 396.5 secs Computing kpt #: 276 total cpu time spent up to now is 397.7 secs Computing kpt #: 277 total cpu time spent up to now is 398.9 secs Computing kpt #: 278 total cpu time spent up to now is 400.2 secs Computing kpt #: 279 total cpu time spent up to now is 401.4 secs Computing kpt #: 280 total cpu time spent up to now is 402.7 secs Computing kpt #: 281 total cpu time spent up to now is 403.9 secs Computing kpt #: 282 total cpu time spent up to now is 405.1 secs Computing kpt #: 283 total cpu time spent up to now is 406.3 secs Computing kpt #: 284 total cpu time spent up to now is 407.6 secs Computing kpt #: 285 total cpu time spent up to now is 408.8 secs Computing kpt #: 286 total cpu time spent up to now is 410.0 secs Computing kpt #: 287 total cpu time spent up to now is 411.2 secs Computing kpt #: 288 total cpu time spent up to now is 412.4 secs Computing kpt #: 289 total cpu time spent up to now is 413.7 secs ethr = 3.13E-11, avg # of iterations = 38.9 total cpu time spent up to now is 413.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7428 -20.7428 -17.5769 -17.5769 -14.0089 -14.0089 -14.0060 -14.0060 -7.2600 -7.2600 -5.2929 -5.2929 -5.2225 -5.2225 -2.4037 -2.4037 -1.0323 -1.0323 -1.0252 -1.0252 -1.0220 -1.0220 3.0158 3.0158 3.0231 3.0231 3.3312 3.3312 3.3841 3.3841 5.3076 5.3076 9.0964 9.0964 10.4293 10.4293 11.1136 11.1136 11.1638 11.1638 k = 0.0132-0.0051-0.0039 ( 3045 PWs) bands (ev): -20.7427 -20.7427 -17.5770 -17.5770 -14.0090 -14.0089 -14.0060 -14.0060 -7.2622 -7.2580 -5.2979 -5.2889 -5.2226 -5.2226 -2.4058 -2.3997 -1.0366 -1.0361 -1.0269 -1.0258 -1.0171 -1.0154 3.0153 3.0168 3.0234 3.0235 3.3301 3.3313 3.3835 3.3836 5.3064 5.3065 9.0982 9.0993 10.4278 10.4318 11.1144 11.1152 11.1630 11.1670 k = 0.0263-0.0102-0.0078 ( 3048 PWs) bands (ev): -20.7425 -20.7425 -17.5773 -17.5773 -14.0091 -14.0089 -14.0061 -14.0061 -7.2648 -7.2564 -5.3036 -5.2859 -5.2230 -5.2229 -2.4056 -2.3935 -1.0447 -1.0438 -1.0255 -1.0249 -1.0092 -1.0075 3.0152 3.0175 3.0243 3.0251 3.3278 3.3303 3.3820 3.3821 5.3032 5.3034 9.1045 9.1067 10.4274 10.4355 11.1177 11.1192 11.1649 11.1728 k = 0.0395-0.0153-0.0116 ( 3051 PWs) bands (ev): -20.7421 -20.7421 -17.5778 -17.5778 -14.0092 -14.0089 -14.0062 -14.0062 -7.2676 -7.2551 -5.3102 -5.2839 -5.2236 -5.2233 -2.4034 -2.3853 -1.0534 -1.0525 -1.0227 -1.0223 -1.0012 -0.9993 3.0151 3.0174 3.0263 3.0285 3.3238 3.3277 3.3801 3.3801 5.2979 5.2982 9.1154 9.1187 10.4281 10.4401 11.1233 11.1256 11.1693 11.1812 k = 0.0526-0.0203-0.0155 ( 3054 PWs) bands (ev): -20.7415 -20.7415 -17.5786 -17.5786 -14.0094 -14.0089 -14.0063 -14.0062 -7.2707 -7.2542 -5.3173 -5.2830 -5.2245 -5.2238 -2.3991 -2.3751 -1.0624 -1.0614 -1.0188 -1.0185 -0.9933 -0.9912 3.0146 3.0165 3.0296 3.0337 3.3176 3.3230 3.3782 3.3784 5.2905 5.2909 9.1309 9.1351 10.4299 10.4456 11.1315 11.1344 11.1764 11.1920 k = 0.0658-0.0254-0.0194 ( 3052 PWs) bands (ev): -20.7408 -20.7408 -17.5796 -17.5795 -14.0097 -14.0091 -14.0064 -14.0063 -7.2741 -7.2536 -5.3251 -5.2832 -5.2258 -5.2244 -2.3927 -2.3631 -1.0717 -1.0706 -1.0138 -1.0136 -0.9854 -0.9830 3.0136 3.0151 3.0344 3.0404 3.3087 3.3156 3.3770 3.3775 5.2812 5.2817 9.1507 9.1559 10.4326 10.4519 11.1421 11.1456 11.1861 11.2053 k = 0.0789-0.0305-0.0233 ( 3054 PWs) bands (ev): -20.7399 -20.7399 -17.5807 -17.5807 -14.0100 -14.0093 -14.0065 -14.0063 -7.2776 -7.2534 -5.3333 -5.2844 -5.2273 -5.2251 -2.3842 -2.3491 -1.0811 -1.0800 -1.0077 -1.0077 -0.9777 -0.9750 3.0120 3.0132 3.0407 3.0484 3.2970 3.3053 3.3770 3.3775 5.2699 5.2706 9.1749 9.1810 10.4361 10.4588 11.1552 11.1592 11.1984 11.2211 k = 0.0921-0.0356-0.0271 ( 3052 PWs) bands (ev): -20.7388 -20.7388 -17.5821 -17.5820 -14.0104 -14.0096 -14.0065 -14.0064 -7.2813 -7.2536 -5.3419 -5.2867 -5.2292 -5.2260 -2.3737 -2.3334 -1.0908 -1.0896 -1.0007 -1.0007 -0.9701 -0.9670 3.0100 3.0109 3.0481 3.0575 3.2824 3.2920 3.3781 3.3787 5.2569 5.2576 9.2033 9.2103 10.4404 10.4662 11.1708 11.1750 11.2134 11.2394 k = 0.1053-0.0407-0.0310 ( 3052 PWs) bands (ev): -20.7377 -20.7377 -17.5836 -17.5835 -14.0109 -14.0100 -14.0065 -14.0064 -7.2852 -7.2541 -5.3509 -5.2899 -5.2314 -5.2271 -2.3613 -2.3161 -1.1005 -1.0994 -0.9928 -0.9927 -0.9627 -0.9591 3.0075 3.0083 3.0567 3.0678 3.2653 3.2762 3.3804 3.3809 5.2422 5.2430 9.2357 9.2436 10.4453 10.4740 11.1888 11.1932 11.2310 11.2601 k = 0.1184-0.0458-0.0349 ( 3050 PWs) bands (ev): -20.7364 -20.7364 -17.5853 -17.5852 -14.0115 -14.0105 -14.0065 -14.0063 -7.2892 -7.2550 -5.3601 -5.2939 -5.2339 -5.2284 -2.3470 -2.2971 -1.1104 -1.1093 -0.9840 -0.9838 -0.9554 -0.9512 3.0046 3.0052 3.0663 3.0790 3.2459 3.2582 3.3836 3.3840 5.2259 5.2268 9.2721 9.2807 10.4508 10.4819 11.2092 11.2135 11.2513 11.2833 k = 0.1316-0.0509-0.0388 ( 3050 PWs) bands (ev): -20.7349 -20.7349 -17.5872 -17.5871 -14.0122 -14.0111 -14.0064 -14.0062 -7.2933 -7.2562 -5.3695 -5.2987 -5.2367 -5.2300 -2.3308 -2.2766 -1.1204 -1.1193 -0.9745 -0.9740 -0.9482 -0.9434 3.0013 3.0018 3.0764 3.0910 3.2247 3.2384 3.3875 3.3878 5.2081 5.2091 9.3122 9.3214 10.4567 10.4899 11.2317 11.2358 11.2742 11.3087 k = 0.1447-0.0560-0.0427 ( 3042 PWs) bands (ev): -20.7334 -20.7334 -17.5892 -17.5891 -14.0129 -14.0117 -14.0063 -14.0061 -7.2975 -7.2578 -5.3790 -5.3042 -5.2397 -5.2318 -2.3130 -2.2548 -1.1305 -1.1294 -0.9643 -0.9635 -0.9409 -0.9357 2.9976 2.9979 3.0868 3.1033 3.2022 3.2176 3.3921 3.3922 5.1891 5.1902 9.3558 9.3656 10.4630 10.4979 11.2561 11.2600 11.3000 11.3363 k = 0.1579-0.0610-0.0465 ( 3040 PWs) bands (ev): -20.7317 -20.7317 -17.5914 -17.5912 -14.0136 -14.0124 -14.0061 -14.0060 -7.3017 -7.2597 -5.3885 -5.3103 -5.2429 -5.2340 -2.2935 -2.2317 -1.1406 -1.1396 -0.9539 -0.9525 -0.9336 -0.9280 2.9935 2.9937 3.0962 3.1149 3.1797 3.1970 3.3973 3.3973 5.1690 5.1701 9.4027 9.4130 10.4696 10.5059 11.2820 11.2858 11.3283 11.3660 k = 0.1711-0.0661-0.0504 ( 3039 PWs) bands (ev): -20.7300 -20.7300 -17.5936 -17.5935 -14.0145 -14.0132 -14.0060 -14.0059 -7.3060 -7.2619 -5.3980 -5.3170 -5.2464 -5.2366 -2.2726 -2.2075 -1.1508 -1.1498 -0.9436 -0.9411 -0.9256 -0.9202 2.9890 2.9890 3.1020 3.1207 3.1624 3.1794 3.4028 3.4029 5.1478 5.1490 9.4526 9.4634 10.4765 10.5138 11.3093 11.3131 11.3592 11.3972 k = 0.1842-0.0712-0.0543 ( 3041 PWs) bands (ev): -20.7282 -20.7282 -17.5960 -17.5959 -14.0153 -14.0140 -14.0058 -14.0057 -7.3102 -7.2644 -5.4073 -5.3241 -5.2501 -5.2394 -2.2502 -2.1823 -1.1609 -1.1600 -0.9343 -0.9298 -0.9164 -0.9120 2.9839 2.9840 3.0987 3.1085 3.1625 3.1704 3.4088 3.4090 5.1259 5.1271 9.5052 9.5163 10.4838 10.5216 11.3375 11.3416 11.3921 11.4297 k = 0.1974-0.0763-0.0582 ( 3041 PWs) bands (ev): -20.7263 -20.7263 -17.5985 -17.5984 -14.0162 -14.0149 -14.0056 -14.0055 -7.3144 -7.2672 -5.4166 -5.3316 -5.2539 -5.2425 -2.2267 -2.1563 -1.1709 -1.1702 -0.9266 -0.9193 -0.9055 -0.9026 2.9784 2.9787 3.0833 3.0842 3.1732 3.1744 3.4151 3.4154 5.1032 5.1045 9.5602 9.5716 10.4915 10.5296 11.3665 11.3709 11.4264 11.4626 k = 0.2105-0.0814-0.0620 ( 3037 PWs) bands (ev): -20.7243 -20.7243 -17.6010 -17.6009 -14.0171 -14.0158 -14.0054 -14.0054 -7.3185 -7.2703 -5.4256 -5.3395 -5.2578 -5.2458 -2.2020 -2.1295 -1.1807 -1.1802 -0.9204 -0.9105 -0.8930 -0.8915 2.9724 2.9730 3.0565 3.0603 3.1835 3.1895 3.4218 3.4222 5.0801 5.0814 9.6173 9.6289 10.4997 10.5379 11.3960 11.4009 11.4611 11.4951 k = 0.2237-0.0865-0.0659 ( 3030 PWs) bands (ev): -20.7223 -20.7223 -17.6037 -17.6035 -14.0181 -14.0167 -14.0052 -14.0052 -7.3226 -7.2736 -5.4343 -5.3477 -5.2618 -5.2494 -2.1763 -2.1022 -1.1904 -1.1900 -0.9153 -0.9033 -0.8795 -0.8788 2.9660 2.9668 3.0277 3.0338 3.1971 3.2057 3.4288 3.4293 5.0567 5.0580 9.6760 9.6876 10.5088 10.5467 11.4257 11.4311 11.4952 11.5262 k = 0.2368-0.0916-0.0698 ( 3034 PWs) bands (ev): -20.7203 -20.7203 -17.6063 -17.6062 -14.0190 -14.0177 -14.0050 -14.0050 -7.3265 -7.2771 -5.4427 -5.3561 -5.2658 -5.2531 -2.1499 -2.0744 -1.1999 -1.1996 -0.9110 -0.8974 -0.8653 -0.8651 2.9588 2.9602 2.9986 3.0059 3.2124 3.2225 3.4361 3.4366 5.0331 5.0345 9.7357 9.7472 10.5190 10.5564 11.4550 11.4609 11.5271 11.5547 k = 0.2500-0.0967-0.0737 ( 3029 PWs) bands (ev): -20.7182 -20.7182 -17.6090 -17.6088 -14.0200 -14.0187 -14.0048 -14.0048 -7.3302 -7.2809 -5.4508 -5.3647 -5.2699 -5.2570 -2.1228 -2.0465 -1.2090 -1.2090 -0.9075 -0.8924 -0.8507 -0.8507 2.9495 2.9527 2.9710 2.9776 3.2284 3.2396 3.4436 3.4442 5.0095 5.0109 9.7959 9.8072 10.5308 10.5673 11.4833 11.4896 11.5557 11.5797 k = 0.2632-0.1017-0.0776 ( 3030 PWs) bands (ev): -20.7162 -20.7162 -17.6116 -17.6115 -14.0209 -14.0196 -14.0046 -14.0046 -7.3338 -7.2848 -5.4584 -5.3734 -5.2740 -5.2610 -2.0952 -2.0185 -1.2179 -1.2178 -0.9047 -0.8881 -0.8360 -0.8360 2.9315 2.9409 2.9520 2.9531 3.2449 3.2567 3.4512 3.4518 4.9860 4.9874 9.8558 9.8668 10.5446 10.5800 11.5091 11.5156 11.5805 11.6012 k = 0.2763-0.1068-0.0814 ( 3036 PWs) bands (ev): -20.7142 -20.7141 -17.6143 -17.6142 -14.0219 -14.0206 -14.0044 -14.0044 -7.3372 -7.2888 -5.4656 -5.3822 -5.2780 -5.2651 -2.0673 -1.9906 -1.2265 -1.2262 -0.9025 -0.8847 -0.8212 -0.8211 2.9046 2.9159 2.9417 2.9420 3.2616 3.2738 3.4589 3.4596 4.9629 4.9643 9.9145 9.9250 10.5611 10.5952 11.5296 11.5365 11.6028 11.6208 k = 0.2895-0.1119-0.0853 ( 3038 PWs) bands (ev): -20.7121 -20.7121 -17.6169 -17.6168 -14.0228 -14.0216 -14.0042 -14.0042 -7.3404 -7.2929 -5.4724 -5.3910 -5.2819 -5.2692 -2.0393 -1.9630 -1.2345 -1.2341 -0.9010 -0.8819 -0.8065 -0.8063 2.8762 2.8876 2.9337 2.9337 3.2783 3.2906 3.4667 3.4674 4.9403 4.9417 9.9711 9.9808 10.5812 10.6136 11.5417 11.5493 11.6256 11.6414 k = 0.3026-0.1170-0.0892 ( 3039 PWs) bands (ev): -20.7102 -20.7102 -17.6195 -17.6194 -14.0237 -14.0225 -14.0040 -14.0040 -7.3433 -7.2971 -5.4786 -5.3998 -5.2857 -5.2733 -2.0113 -1.9360 -1.2420 -1.2415 -0.9001 -0.8800 -0.7918 -0.7916 2.8481 2.8595 2.9259 2.9260 3.2947 3.3070 3.4745 3.4752 4.9182 4.9196 10.0245 10.0330 10.6056 10.6361 11.5444 11.5527 11.6508 11.6650 k = 0.3158-0.1221-0.0931 ( 3041 PWs) bands (ev): -20.7082 -20.7082 -17.6220 -17.6219 -14.0246 -14.0234 -14.0038 -14.0038 -7.3460 -7.3014 -5.4842 -5.4085 -5.2893 -5.2773 -1.9837 -1.9098 -1.2489 -1.2484 -0.8999 -0.8787 -0.7774 -0.7772 2.8207 2.8320 2.9181 2.9183 3.3108 3.3230 3.4822 3.4829 4.8969 4.8983 10.0735 10.0807 10.6351 10.6633 11.5395 11.5485 11.6780 11.6911 k = 0.3289-0.1272-0.0969 ( 3040 PWs) bands (ev): -20.7064 -20.7064 -17.6245 -17.6243 -14.0254 -14.0243 -14.0036 -14.0036 -7.3484 -7.3057 -5.4893 -5.4171 -5.2928 -5.2813 -1.9564 -1.8845 -1.2550 -1.2546 -0.9001 -0.8783 -0.7634 -0.7632 2.7944 2.8055 2.9105 2.9108 3.3265 3.3383 3.4898 3.4906 4.8765 4.8778 10.1172 10.1227 10.6702 10.6958 11.5297 11.5393 11.7063 11.7184 k = 0.3421-0.1323-0.1008 ( 3035 PWs) bands (ev): -20.7046 -20.7046 -17.6268 -17.6267 -14.0262 -14.0252 -14.0034 -14.0034 -7.3505 -7.3099 -5.4939 -5.4256 -5.2961 -5.2852 -1.9299 -1.8604 -1.2605 -1.2601 -0.9010 -0.8785 -0.7499 -0.7497 2.7693 2.7801 2.9030 2.9033 3.3415 3.3529 3.4973 3.4980 4.8571 4.8583 10.1549 10.1587 10.7108 10.7336 11.5178 11.5277 11.7347 11.7458 k = 0.3553-0.1374-0.1047 ( 3036 PWs) bands (ev): -20.7029 -20.7029 -17.6290 -17.6289 -14.0270 -14.0260 -14.0033 -14.0032 -7.3523 -7.3142 -5.4978 -5.4338 -5.2992 -5.2889 -1.9042 -1.8377 -1.2652 -1.2649 -0.9022 -0.8795 -0.7370 -0.7368 2.7456 2.7559 2.8957 2.8961 3.3558 3.3667 3.5045 3.5052 4.8388 4.8400 10.1864 10.1887 10.7563 10.7764 11.5057 11.5157 11.7625 11.7727 k = 0.3684-0.1424-0.1086 ( 3030 PWs) bands (ev): -20.7013 -20.7013 -17.6310 -17.6309 -14.0277 -14.0267 -14.0031 -14.0031 -7.3538 -7.3183 -5.5011 -5.4418 -5.3020 -5.2924 -1.8795 -1.8167 -1.2691 -1.2690 -0.9038 -0.8812 -0.7248 -0.7246 2.7235 2.7333 2.8887 2.8891 3.3694 3.3796 3.5114 3.5121 4.8217 4.8228 10.2122 10.2129 10.8054 10.8228 11.4952 11.5050 11.7894 11.7985 k = 0.3816-0.1475-0.1125 ( 3030 PWs) bands (ev): -20.6998 -20.6998 -17.6329 -17.6328 -14.0283 -14.0275 -14.0029 -14.0029 -7.3550 -7.3224 -5.5038 -5.4494 -5.3046 -5.2958 -1.8561 -1.7975 -1.2724 -1.2722 -0.9057 -0.8835 -0.7134 -0.7132 2.7031 2.7123 2.8820 2.8824 3.3819 3.3914 3.5179 3.5186 4.8059 4.8070 10.2322 10.2326 10.8562 10.8710 11.4879 11.4973 11.8150 11.8228 k = 0.3947-0.1526-0.1163 ( 3034 PWs) bands (ev): -20.6985 -20.6985 -17.6347 -17.6346 -14.0289 -14.0281 -14.0028 -14.0028 -7.3558 -7.3263 -5.5059 -5.4568 -5.3069 -5.2989 -1.8342 -1.7804 -1.2750 -1.2746 -0.9078 -0.8863 -0.7030 -0.7028 2.6846 2.6930 2.8758 2.8762 3.3935 3.4021 3.5240 3.5246 4.7915 4.7925 10.2474 10.2487 10.9065 10.9190 11.4855 11.4940 11.8389 11.8453 k = 0.4079-0.1577-0.1202 ( 3030 PWs) bands (ev): -20.6973 -20.6973 -17.6363 -17.6362 -14.0294 -14.0287 -14.0027 -14.0027 -7.3564 -7.3301 -5.5073 -5.4638 -5.3089 -5.3018 -1.8139 -1.7654 -1.2770 -1.2763 -0.9098 -0.8895 -0.6935 -0.6933 2.6681 2.6756 2.8702 2.8705 3.4040 3.4117 3.5296 3.5301 4.7787 4.7795 10.2592 10.2610 10.9540 10.9641 11.4892 11.4967 11.8609 11.8656 k = 0.4211-0.1628-0.1241 ( 3031 PWs) bands (ev): -20.6962 -20.6962 -17.6377 -17.6376 -14.0299 -14.0293 -14.0026 -14.0026 -7.3565 -7.3337 -5.5081 -5.4703 -5.3106 -5.3044 -1.7955 -1.7528 -1.2783 -1.2774 -0.9116 -0.8931 -0.6851 -0.6849 2.6536 2.6602 2.8651 2.8654 3.4133 3.4200 3.5346 3.5351 4.7674 4.7681 10.2684 10.2704 10.9962 11.0042 11.5004 11.5065 11.8807 11.8834 k = 0.4342-0.1679-0.1280 ( 3027 PWs) bands (ev): -20.6953 -20.6953 -17.6388 -17.6388 -14.0302 -14.0297 -14.0025 -14.0025 -7.3564 -7.3371 -5.5082 -5.4764 -5.3119 -5.3067 -1.7790 -1.7427 -1.2791 -1.2781 -0.9132 -0.8968 -0.6779 -0.6777 2.6413 2.6469 2.8606 2.8609 3.4213 3.4270 3.5389 3.5394 4.7577 4.7584 10.2754 10.2774 11.0313 11.0373 11.5191 11.5238 11.8979 11.8986 k = 0.4474-0.1730-0.1318 ( 3028 PWs) bands (ev): -20.6945 -20.6945 -17.6398 -17.6398 -14.0305 -14.0301 -14.0024 -14.0024 -7.3559 -7.3403 -5.5077 -5.4821 -5.3129 -5.3087 -1.7646 -1.7351 -1.2795 -1.2784 -0.9143 -0.9005 -0.6719 -0.6717 2.6312 2.6358 2.8569 2.8572 3.4281 3.4327 3.5426 3.5430 4.7497 4.7503 10.2807 10.2825 11.0585 11.0626 11.5443 11.5475 11.9110 11.9123 k = 0.4605-0.1781-0.1357 ( 3028 PWs) bands (ev): -20.6939 -20.6939 -17.6406 -17.6406 -14.0308 -14.0305 -14.0023 -14.0023 -7.3550 -7.3433 -5.5066 -5.4873 -5.3136 -5.3104 -1.7525 -1.7300 -1.2795 -1.2785 -0.9149 -0.9041 -0.6671 -0.6670 2.6235 2.6270 2.8540 2.8542 3.4335 3.4370 3.5455 3.5458 4.7435 4.7439 10.2846 10.2861 11.0779 11.0806 11.5727 11.5748 11.9205 11.9235 k = 0.4737-0.1831-0.1396 ( 3024 PWs) bands (ev): -20.6935 -20.6935 -17.6411 -17.6411 -14.0309 -14.0307 -14.0023 -14.0023 -7.3538 -7.3460 -5.5048 -5.4919 -5.3140 -5.3118 -1.7426 -1.7275 -1.2794 -1.2786 -0.9148 -0.9074 -0.6637 -0.6636 2.6181 2.6204 2.8519 2.8520 3.4376 3.4400 3.5477 3.5479 4.7390 4.7393 10.2873 10.2884 11.0906 11.0922 11.5998 11.6010 11.9273 11.9310 k = 0.4868-0.1882-0.1435 ( 3024 PWs) bands (ev): -20.6932 -20.6932 -17.6415 -17.6415 -14.0310 -14.0309 -14.0023 -14.0023 -7.3523 -7.3484 -5.5025 -5.4960 -5.3139 -5.3129 -1.7351 -1.7275 -1.2791 -1.2787 -0.9139 -0.9102 -0.6616 -0.6616 2.6151 2.6163 2.8506 2.8507 3.4403 3.4415 3.5490 3.5491 4.7364 4.7365 10.2890 10.2896 11.0978 11.0985 11.6198 11.6203 11.9318 11.9344 k = 0.5000-0.1933-0.1474 ( 3028 PWs) bands (ev): -20.6931 -20.6931 -17.6416 -17.6416 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9124 -0.9124 -0.6609 -0.6609 2.6145 2.6145 2.8502 2.8502 3.4416 3.4416 3.5495 3.5495 4.7355 4.7355 10.2898 10.2898 11.1003 11.1003 11.6274 11.6274 11.9344 11.9344 k = 0.5000-0.1933-0.1474 ( 3028 PWs) bands (ev): -20.6931 -20.6931 -17.6416 -17.6416 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9124 -0.9124 -0.6609 -0.6609 2.6145 2.6145 2.8502 2.8502 3.4416 3.4416 3.5495 3.5495 4.7355 4.7355 10.2898 10.2898 11.1003 11.1003 11.6274 11.6274 11.9344 11.9344 k = 0.5000-0.1844-0.1590 ( 3024 PWs) bands (ev): -20.6931 -20.6931 -17.6415 -17.6415 -14.0313 -14.0312 -14.0023 -14.0022 -7.3509 -7.3499 -5.4997 -5.4987 -5.3146 -5.3129 -1.7327 -1.7283 -1.2797 -1.2775 -0.9144 -0.9119 -0.6620 -0.6587 2.6143 2.6152 2.8504 2.8520 3.4403 3.4433 3.5476 3.5496 4.7354 4.7354 10.2893 10.2905 11.1009 11.1022 11.6176 11.6297 11.9217 11.9434 k = 0.5000-0.1755-0.1707 ( 3028 PWs) bands (ev): -20.6930 -20.6930 -17.6414 -17.6414 -14.0321 -14.0318 -14.0023 -14.0021 -7.3512 -7.3490 -5.4991 -5.4972 -5.3160 -5.3126 -1.7362 -1.7275 -1.2800 -1.2757 -0.9178 -0.9130 -0.6620 -0.6555 2.6147 2.6165 2.8526 2.8557 3.4391 3.4453 3.5441 3.5480 4.7349 4.7350 10.2892 10.2917 11.1040 11.1067 11.6010 11.6247 11.9093 11.9455 k = 0.5000-0.1666-0.1824 ( 3028 PWs) bands (ev): -20.6929 -20.6928 -17.6412 -17.6411 -14.0333 -14.0329 -14.0023 -14.0021 -7.3512 -7.3480 -5.4979 -5.4950 -5.3177 -5.3125 -1.7405 -1.7277 -1.2798 -1.2734 -0.9226 -0.9156 -0.6609 -0.6515 2.6157 2.6184 2.8568 2.8614 3.4381 3.4475 3.5388 3.5448 4.7341 4.7344 10.2894 10.2931 11.1094 11.1136 11.5788 11.6133 11.8995 11.9416 k = 0.5000-0.1577-0.1941 ( 3028 PWs) bands (ev): -20.6926 -20.6926 -17.6409 -17.6408 -14.0350 -14.0345 -14.0024 -14.0021 -7.3511 -7.3468 -5.4960 -5.4922 -5.3197 -5.3129 -1.7456 -1.7289 -1.2790 -1.2708 -0.9284 -0.9196 -0.6589 -0.6468 2.6173 2.6209 2.8629 2.8688 3.4371 3.4501 3.5318 3.5403 4.7332 4.7335 10.2897 10.2946 11.1171 11.1228 11.5528 11.5970 11.8928 11.9348 k = 0.5000-0.1488-0.2057 ( 3024 PWs) bands (ev): -20.6923 -20.6923 -17.6405 -17.6403 -14.0371 -14.0364 -14.0025 -14.0022 -7.3509 -7.3453 -5.4935 -5.4888 -5.3221 -5.3135 -1.7514 -1.7310 -1.2776 -1.2678 -0.9351 -0.9246 -0.6562 -0.6415 2.6195 2.6239 2.8709 2.8780 3.4360 3.4530 3.5233 3.5345 4.7320 4.7325 10.2899 10.2960 11.1267 11.1340 11.5248 11.5775 11.8892 11.9277 k = 0.5000-0.1399-0.2174 ( 3022 PWs) bands (ev): -20.6920 -20.6920 -17.6400 -17.6398 -14.0395 -14.0386 -14.0026 -14.0023 -7.3505 -7.3438 -5.4903 -5.4848 -5.3249 -5.3144 -1.7579 -1.7341 -1.2758 -1.2644 -0.9425 -0.9306 -0.6528 -0.6359 2.6224 2.6276 2.8806 2.8888 3.4345 3.4559 3.5133 3.5279 4.7308 4.7314 10.2899 10.2972 11.1379 11.1469 11.4964 11.5567 11.8880 11.9214 k = 0.5000-0.1310-0.2291 ( 3022 PWs) bands (ev): -20.6916 -20.6916 -17.6394 -17.6392 -14.0422 -14.0412 -14.0029 -14.0026 -7.3500 -7.3420 -5.4865 -5.4802 -5.3280 -5.3156 -1.7651 -1.7382 -1.2734 -1.2608 -0.9504 -0.9372 -0.6490 -0.6302 2.6259 2.6320 2.8920 2.9011 3.4321 3.4587 3.5023 3.5209 4.7295 4.7303 10.2895 10.2979 11.1503 11.1612 11.4690 11.5361 11.8890 11.9165 k = 0.5000-0.1221-0.2407 ( 3020 PWs) bands (ev): -20.6911 -20.6911 -17.6387 -17.6385 -14.0451 -14.0440 -14.0032 -14.0029 -7.3494 -7.3402 -5.4822 -5.4752 -5.3315 -5.3171 -1.7728 -1.7433 -1.2705 -1.2570 -0.9585 -0.9442 -0.6450 -0.6245 2.6302 2.6370 2.9049 2.9148 3.4285 3.4606 3.4911 3.5140 4.7284 4.7293 10.2883 10.2978 11.1633 11.1763 11.4439 11.5170 11.8918 11.9132 k = 0.5000-0.1132-0.2524 ( 3022 PWs) bands (ev): -20.6906 -20.6906 -17.6380 -17.6378 -14.0483 -14.0469 -14.0037 -14.0034 -7.3488 -7.3382 -5.4774 -5.4698 -5.3354 -5.3189 -1.7810 -1.7492 -1.2673 -1.2529 -0.9666 -0.9514 -0.6409 -0.6189 2.6351 2.6428 2.9191 2.9296 3.4231 3.4589 3.4824 3.5078 4.7274 4.7285 10.2863 10.2966 11.1764 11.1915 11.4219 11.5004 11.8962 11.9116 k = 0.5000-0.1043-0.2641 ( 3028 PWs) bands (ev): -20.6900 -20.6900 -17.6372 -17.6370 -14.0516 -14.0501 -14.0043 -14.0040 -7.3481 -7.3361 -5.4721 -5.4641 -5.3396 -5.3210 -1.7896 -1.7560 -1.2638 -1.2487 -0.9746 -0.9585 -0.6369 -0.6135 2.6407 2.6492 2.9346 2.9456 3.4155 3.4499 3.4802 3.5029 4.7266 4.7280 10.2830 10.2942 11.1891 11.2063 11.4037 11.4869 11.9020 11.9122 k = 0.5000-0.0954-0.2758 ( 3028 PWs) bands (ev): -20.6894 -20.6894 -17.6364 -17.6362 -14.0551 -14.0534 -14.0050 -14.0046 -7.3474 -7.3340 -5.4665 -5.4580 -5.3441 -5.3233 -1.7985 -1.7636 -1.2601 -1.2443 -0.9824 -0.9654 -0.6331 -0.6085 2.6470 2.6563 2.9512 2.9624 3.4055 3.4357 3.4822 3.4995 4.7263 4.7280 10.2786 10.2903 11.2008 11.2199 11.3897 11.4768 11.9084 11.9161 k = 0.5000-0.0865-0.2874 ( 3034 PWs) bands (ev): -20.6888 -20.6887 -17.6356 -17.6353 -14.0586 -14.0567 -14.0058 -14.0054 -7.3468 -7.3319 -5.4607 -5.4517 -5.3490 -5.3259 -1.8078 -1.7719 -1.2563 -1.2397 -0.9898 -0.9720 -0.6296 -0.6038 2.6540 2.6641 2.9688 2.9801 3.3934 3.4194 3.4855 3.4976 4.7265 4.7284 10.2727 10.2848 11.2112 11.2318 11.3798 11.4699 11.9146 11.9249 k = 0.5000-0.0776-0.2991 ( 3034 PWs) bands (ev): -20.6880 -20.6880 -17.6347 -17.6344 -14.0622 -14.0601 -14.0067 -14.0062 -7.3463 -7.3298 -5.4546 -5.4452 -5.3542 -5.3287 -1.8173 -1.7808 -1.2526 -1.2349 -0.9966 -0.9780 -0.6264 -0.5996 2.6616 2.6725 2.9871 2.9984 3.3794 3.4021 3.4892 3.4970 4.7274 4.7295 10.2654 10.2777 11.2201 11.2418 11.3734 11.4654 11.9222 11.9377 k = 0.5000-0.0687-0.3108 ( 3032 PWs) bands (ev): -20.6873 -20.6873 -17.6338 -17.6335 -14.0658 -14.0635 -14.0077 -14.0072 -7.3459 -7.3277 -5.4485 -5.4387 -5.3597 -5.3318 -1.8269 -1.7903 -1.2491 -1.2298 -1.0029 -0.9834 -0.6236 -0.5959 2.6698 2.6816 3.0061 3.0172 3.3642 3.3841 3.4928 3.4975 4.7289 4.7313 10.2567 10.2690 11.2275 11.2500 11.3697 11.4624 11.9328 11.9539 k = 0.5000-0.0598-0.3225 ( 3032 PWs) bands (ev): -20.6865 -20.6865 -17.6328 -17.6326 -14.0694 -14.0669 -14.0088 -14.0082 -7.3456 -7.3257 -5.4424 -5.4322 -5.3655 -5.3351 -1.8366 -1.8001 -1.2457 -1.2246 -1.0085 -0.9882 -0.6213 -0.5927 2.6787 2.6914 3.0257 3.0364 3.3481 3.3658 3.4955 3.4993 4.7313 4.7340 10.2467 10.2589 11.2332 11.2566 11.3674 11.4601 11.9467 11.9736 k = 0.5000-0.0509-0.3341 ( 3028 PWs) bands (ev): -20.6857 -20.6857 -17.6319 -17.6316 -14.0729 -14.0703 -14.0100 -14.0093 -7.3455 -7.3238 -5.4364 -5.4257 -5.3715 -5.3387 -1.8462 -1.8103 -1.2426 -1.2191 -1.0135 -0.9923 -0.6194 -0.5900 2.6881 2.7018 3.0456 3.0558 3.3316 3.3474 3.4972 3.5021 4.7347 4.7375 10.2357 10.2474 11.2369 11.2613 11.3659 11.4580 11.9643 11.9967 k = 0.5000-0.0421-0.3458 ( 3028 PWs) bands (ev): -20.6849 -20.6849 -17.6310 -17.6307 -14.0763 -14.0735 -14.0112 -14.0104 -7.3455 -7.3220 -5.4306 -5.4195 -5.3777 -5.3425 -1.8558 -1.8207 -1.2396 -1.2135 -1.0177 -0.9958 -0.6180 -0.5879 2.6982 2.7127 3.0656 3.0753 3.3149 3.3291 3.4986 3.5053 4.7390 4.7421 10.2236 10.2349 11.2379 11.2635 11.3655 11.4562 11.9850 12.0233 k = 0.5000-0.0332-0.3575 ( 3034 PWs) bands (ev): -20.6841 -20.6841 -17.6301 -17.6298 -14.0796 -14.0766 -14.0125 -14.0115 -7.3458 -7.3204 -5.4253 -5.4139 -5.3837 -5.3465 -1.8653 -1.8311 -1.2368 -1.2078 -1.0211 -0.9988 -0.6171 -0.5863 2.7087 2.7242 3.0858 3.0946 3.2986 3.3111 3.4997 3.5082 4.7444 4.7477 10.2109 10.2216 11.2352 11.2616 11.3674 11.4552 12.0081 12.0528 k = 0.5000-0.0243-0.3692 ( 3038 PWs) bands (ev): -20.6832 -20.6832 -17.6293 -17.6290 -14.0827 -14.0796 -14.0137 -14.0127 -7.3463 -7.3190 -5.4205 -5.4094 -5.3889 -5.3507 -1.8745 -1.8415 -1.2339 -1.2021 -1.0239 -1.0013 -0.6166 -0.5852 2.7198 2.7363 3.1057 3.1138 3.2827 3.2937 3.5006 3.5107 4.7510 4.7544 10.1977 10.2078 11.2279 11.2545 11.3727 11.4561 12.0324 12.0847 k = 0.5000-0.0154-0.3808 ( 3030 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0856 -14.0824 -14.0150 -14.0139 -7.3471 -7.3178 -5.4168 -5.4076 -5.3916 -5.3551 -1.8835 -1.8516 -1.2310 -1.1966 -1.0259 -1.0034 -0.6164 -0.5847 2.7313 2.7489 3.1250 3.1326 3.2678 3.2770 3.5014 3.5129 4.7587 4.7622 10.1843 10.1937 11.2156 11.2416 11.3820 11.4597 12.0564 12.1176 k = 0.5000-0.0065-0.3925 ( 3032 PWs) bands (ev): -20.6815 -20.6815 -17.6277 -17.6274 -14.0882 -14.0849 -14.0163 -14.0151 -7.3481 -7.3168 -5.4164 -5.4079 -5.3901 -5.3597 -1.8921 -1.8615 -1.2278 -1.1913 -1.0271 -1.0053 -0.6167 -0.5845 2.7434 2.7620 3.1429 3.1511 3.2540 3.2619 3.5018 3.5145 4.7676 4.7712 10.1707 10.1795 11.1984 11.2237 11.3947 11.4664 12.0785 12.1495 k = 0.5000 0.0024-0.4042 ( 3028 PWs) bands (ev): -20.6806 -20.6806 -17.6270 -17.6267 -14.0906 -14.0872 -14.0175 -14.0162 -7.3494 -7.3161 -5.4211 -5.4063 -5.3868 -5.3645 -1.9003 -1.8710 -1.2243 -1.1863 -1.0276 -1.0070 -0.6172 -0.5848 2.7559 2.7757 3.1579 3.1696 3.2409 3.2498 3.5019 3.5157 4.7776 4.7814 10.1573 10.1654 11.1772 11.2020 11.4101 11.4760 12.0978 12.1769 k = 0.5000 0.0113-0.4159 ( 3032 PWs) bands (ev): -20.6797 -20.6797 -17.6264 -17.6261 -14.0928 -14.0892 -14.0187 -14.0174 -7.3510 -7.3157 -5.4281 -5.4042 -5.3835 -5.3693 -1.9081 -1.8800 -1.2206 -1.1819 -1.0272 -1.0087 -0.6179 -0.5855 2.7689 2.7899 3.1681 3.1877 3.2279 3.2437 3.5017 3.5163 4.7889 4.7927 10.1441 10.1517 11.1530 11.1774 11.4272 11.4882 12.1136 12.1959 k = 0.5000 0.0202-0.4275 ( 3024 PWs) bands (ev): -20.6788 -20.6788 -17.6259 -17.6256 -14.0945 -14.0909 -14.0198 -14.0184 -7.3529 -7.3156 -5.4360 -5.4026 -5.3812 -5.3735 -1.9154 -1.8883 -1.2164 -1.1782 -1.0260 -1.0102 -0.6188 -0.5865 2.7824 2.8046 3.1718 3.2031 3.2178 3.2450 3.5012 3.5164 4.8013 4.8052 10.1312 10.1383 11.1268 11.1510 11.4456 11.5025 12.1260 12.2063 k = 0.5000 0.0291-0.4392 ( 3028 PWs) bands (ev): -20.6780 -20.6780 -17.6254 -17.6251 -14.0960 -14.0923 -14.0209 -14.0195 -7.3550 -7.3159 -5.4443 -5.4016 -5.3828 -5.3748 -1.9221 -1.8961 -1.2120 -1.1755 -1.0239 -1.0116 -0.6198 -0.5877 2.7963 2.8199 3.1696 3.1996 3.2267 3.2527 3.5004 3.5161 4.8148 4.8187 10.1187 10.1254 11.0998 11.1238 11.4648 11.5182 12.1352 12.2114 k = 0.5000 0.0380-0.4509 ( 3024 PWs) bands (ev): -20.6771 -20.6771 -17.6251 -17.6248 -14.0971 -14.0934 -14.0220 -14.0204 -7.3575 -7.3165 -5.4529 -5.4014 -5.3877 -5.3736 -1.9281 -1.9031 -1.2073 -1.1739 -1.0213 -1.0122 -0.6208 -0.5892 2.8108 2.8357 3.1641 3.1891 3.2428 3.2639 3.4994 3.5154 4.8294 4.8333 10.1065 10.1130 11.0728 11.0964 11.4845 11.5350 12.1413 12.2133 k = 0.5000 0.0469-0.4626 ( 3026 PWs) bands (ev): -20.6763 -20.6763 -17.6248 -17.6245 -14.0979 -14.0942 -14.0229 -14.0214 -7.3602 -7.3174 -5.4617 -5.4019 -5.3935 -5.3726 -1.9335 -1.9094 -1.2026 -1.1739 -1.0194 -1.0105 -0.6218 -0.5907 2.8257 2.8521 3.1576 3.1790 3.2587 3.2765 3.4983 3.5144 4.8450 4.8488 10.0948 10.1012 11.0465 11.0695 11.5044 11.5525 12.1444 12.2126 k = 0.5000 0.0558-0.4742 ( 3026 PWs) bands (ev): -20.6755 -20.6754 -17.6246 -17.6243 -14.0983 -14.0945 -14.0237 -14.0222 -7.3633 -7.3187 -5.4708 -5.4032 -5.3997 -5.3723 -1.9381 -1.9150 -1.1983 -1.1754 -1.0189 -1.0054 -0.6227 -0.5924 2.8411 2.8691 3.1510 3.1699 3.2738 3.2892 3.4972 3.5133 4.8615 4.8653 10.0834 10.0898 11.0215 11.0439 11.5243 11.5704 12.1443 12.2096 k = 0.5000 0.0647-0.4859 ( 3030 PWs) bands (ev): -20.6747 -20.6746 -17.6246 -17.6243 -14.0983 -14.0945 -14.0245 -14.0229 -7.3666 -7.3204 -5.4800 -5.4064 -5.4051 -5.3728 -1.9419 -1.9198 -1.1947 -1.1786 -1.0186 -0.9979 -0.6235 -0.5941 2.8569 2.8866 3.1448 3.1617 3.2876 3.3013 3.4962 3.5121 4.8789 4.8826 10.0723 10.0789 10.9984 11.0199 11.5441 11.5886 12.1411 12.2040 k = 0.5000 0.0736-0.4976 ( 3028 PWs) bands (ev): -20.6739 -20.6739 -17.6246 -17.6243 -14.0979 -14.0942 -14.0252 -14.0236 -7.3701 -7.3224 -5.4893 -5.4134 -5.4078 -5.3741 -1.9449 -1.9239 -1.1926 -1.1832 -1.0174 -0.9884 -0.6241 -0.5957 2.8733 2.9048 3.1393 3.1546 3.3002 3.3125 3.4955 3.5110 4.8971 4.9007 10.0615 10.0683 10.9775 10.9980 11.5637 11.6068 12.1345 12.1957 k = 0.5000 0.0825-0.5093 ( 3034 PWs) bands (ev): -20.6731 -20.6731 -17.6248 -17.6245 -14.0972 -14.0935 -14.0257 -14.0241 -7.3739 -7.3249 -5.4988 -5.4208 -5.4111 -5.3763 -1.9470 -1.9273 -1.1944 -1.1872 -1.0146 -0.9774 -0.6245 -0.5973 2.8900 2.9235 3.1345 3.1483 3.3114 3.3224 3.4952 3.5103 4.9160 4.9195 10.0509 10.0579 10.9592 10.9786 11.5829 11.6250 12.1245 12.1845 k = 0.5000 0.0914-0.5209 ( 3036 PWs) bands (ev): -20.6724 -20.6724 -17.6250 -17.6247 -14.0960 -14.0924 -14.0262 -14.0246 -7.3779 -7.3276 -5.5083 -5.4287 -5.4148 -5.3793 -1.9483 -1.9301 -1.2017 -1.1896 -1.0097 -0.9649 -0.6247 -0.5988 2.9072 2.9427 3.1305 3.1430 3.3211 3.3309 3.4955 3.5101 4.9355 4.9388 10.0404 10.0478 10.9437 10.9619 11.6016 11.6429 12.1111 12.1704 k = 0.5000 0.1003-0.5326 ( 3034 PWs) bands (ev): -20.6717 -20.6717 -17.6254 -17.6251 -14.0945 -14.0909 -14.0265 -14.0249 -7.3821 -7.3308 -5.5180 -5.4370 -5.4189 -5.3831 -1.9487 -1.9323 -1.2117 -1.1930 -1.0025 -0.9512 -0.6246 -0.6001 2.9247 2.9623 3.1272 3.1385 3.3293 3.3377 3.4965 3.5105 4.9555 4.9587 10.0300 10.0377 10.9313 10.9481 11.6197 11.6604 12.0945 12.1533 k = 0.5000 0.1092-0.5443 ( 3038 PWs) bands (ev): -20.6710 -20.6710 -17.6258 -17.6255 -14.0927 -14.0891 -14.0268 -14.0252 -7.3864 -7.3343 -5.5277 -5.4459 -5.4234 -5.3877 -1.9483 -1.9339 -1.2233 -1.1985 -0.9929 -0.9364 -0.6243 -0.6013 2.9423 2.9823 3.1247 3.1347 3.3360 3.3428 3.4982 3.5117 4.9760 4.9790 10.0197 10.0277 10.9219 10.9374 11.6370 11.6773 12.0747 12.1335 k = 0.5000 0.1181-0.5560 ( 3034 PWs) bands (ev): -20.6704 -20.6704 -17.6264 -17.6261 -14.0905 -14.0870 -14.0269 -14.0254 -7.3909 -7.3381 -5.5374 -5.4553 -5.4281 -5.3929 -1.9470 -1.9351 -1.2363 -1.2060 -0.9809 -0.9206 -0.6237 -0.6022 2.9601 3.0024 3.1228 3.1317 3.3414 3.3464 3.5009 3.5137 4.9968 4.9997 10.0095 10.0176 10.9157 10.9299 11.6533 11.6936 12.0522 12.1113 k = 0.7095 0.2617-0.0335 ( 3034 PWs) bands (ev): -20.6704 -20.6704 -17.6264 -17.6261 -14.0905 -14.0870 -14.0269 -14.0254 -7.3909 -7.3381 -5.5374 -5.4553 -5.4281 -5.3929 -1.9470 -1.9351 -1.2363 -1.2060 -0.9809 -0.9206 -0.6237 -0.6022 2.9601 3.0024 3.1228 3.1317 3.3414 3.3464 3.5009 3.5137 4.9968 4.9997 10.0095 10.0176 10.9157 10.9299 11.6533 11.6936 12.0522 12.1113 k = 0.7015 0.2649-0.0221 ( 3036 PWs) bands (ev): -20.6698 -20.6698 -17.6270 -17.6267 -14.0881 -14.0847 -14.0269 -14.0254 -7.3954 -7.3422 -5.5470 -5.4649 -5.4328 -5.3986 -1.9452 -1.9357 -1.2500 -1.2151 -0.9674 -0.9045 -0.6230 -0.6029 2.9771 3.0218 3.1216 3.1295 3.3452 3.3488 3.5041 3.5164 5.0172 5.0200 9.9995 10.0078 10.9128 10.9257 11.6679 11.7083 12.0280 12.0877 k = 0.6934 0.2680-0.0108 ( 3032 PWs) bands (ev): -20.6693 -20.6693 -17.6277 -17.6274 -14.0853 -14.0820 -14.0269 -14.0254 -7.4000 -7.3465 -5.5565 -5.4749 -5.4377 -5.4047 -1.9427 -1.9361 -1.2645 -1.2256 -0.9521 -0.8878 -0.6220 -0.6035 2.9937 3.0407 3.1208 3.1281 3.3475 3.3510 3.5080 3.5197 5.0379 5.0405 9.9896 9.9979 10.9127 10.9245 11.6810 11.7219 12.0021 12.0627 k = 0.6853 0.2711 0.0005 ( 3030 PWs) bands (ev): -20.6688 -20.6688 -17.6285 -17.6282 -14.0824 -14.0792 -14.0267 -14.0253 -7.4046 -7.3511 -5.5660 -5.4855 -5.4425 -5.4112 -1.9397 -1.9361 -1.2797 -1.2372 -0.9356 -0.8705 -0.6209 -0.6038 3.0097 3.0587 3.1202 3.1280 3.3483 3.3537 3.5123 3.5235 5.0587 5.0611 9.9796 9.9879 10.9155 10.9263 11.6921 11.7340 11.9749 12.0366 k = 0.6773 0.2742 0.0119 ( 3026 PWs) bands (ev): -20.6683 -20.6683 -17.6293 -17.6290 -14.0792 -14.0761 -14.0265 -14.0251 -7.4093 -7.3560 -5.5756 -5.4964 -5.4474 -5.4181 -1.9362 -1.9359 -1.2952 -1.2497 -0.9179 -0.8530 -0.6196 -0.6039 3.0246 3.0750 3.1197 3.1295 3.3486 3.3569 3.5170 3.5276 5.0794 5.0816 9.9697 9.9778 10.9211 10.9309 11.7010 11.7440 11.9470 12.0100 k = 0.6692 0.2773 0.0232 ( 3020 PWs) bands (ev): -20.6678 -20.6678 -17.6302 -17.6299 -14.0758 -14.0728 -14.0261 -14.0248 -7.4139 -7.3610 -5.5851 -5.5076 -5.4523 -5.4251 -1.9356 -1.9325 -1.3110 -1.2628 -0.8995 -0.8352 -0.6182 -0.6038 3.0382 3.0887 3.1192 3.1331 3.3493 3.3607 3.5217 3.5319 5.1001 5.1022 9.9599 9.9677 10.9292 10.9382 11.7069 11.7513 11.9192 11.9835 k = 0.6612 0.2804 0.0346 ( 3020 PWs) bands (ev): -20.6674 -20.6674 -17.6311 -17.6308 -14.0722 -14.0693 -14.0258 -14.0245 -7.4185 -7.3663 -5.5945 -5.5191 -5.4570 -5.4322 -1.9351 -1.9285 -1.3269 -1.2762 -0.8804 -0.8173 -0.6167 -0.6035 3.0499 3.0988 3.1191 3.1389 3.3511 3.3654 3.5265 3.5362 5.1206 5.1225 9.9501 9.9576 10.9398 10.9482 11.7095 11.7551 11.8925 11.9578 k = 0.6531 0.2836 0.0459 ( 3018 PWs) bands (ev): -20.6670 -20.6670 -17.6321 -17.6318 -14.0685 -14.0657 -14.0253 -14.0241 -7.4231 -7.3717 -5.6038 -5.5309 -5.4617 -5.4394 -1.9346 -1.9245 -1.3425 -1.2898 -0.8610 -0.7995 -0.6150 -0.6030 3.0597 3.1051 3.1197 3.1460 3.3545 3.3713 3.5312 3.5404 5.1410 5.1427 9.9404 9.9475 10.9528 10.9606 11.7082 11.7540 11.8683 11.9332 k = 0.6450 0.2867 0.0572 ( 3018 PWs) bands (ev): -20.6667 -20.6667 -17.6331 -17.6328 -14.0647 -14.0621 -14.0248 -14.0236 -7.4276 -7.3773 -5.6130 -5.5427 -5.4663 -5.4465 -1.9341 -1.9205 -1.3578 -1.3033 -0.8415 -0.7818 -0.6132 -0.6023 3.0674 3.1082 3.1214 3.1528 3.3603 3.3788 3.5357 3.5445 5.1610 5.1626 9.9308 9.9374 10.9679 10.9753 11.7028 11.7465 11.8481 11.9103 k = 0.6370 0.2898 0.0686 ( 3014 PWs) bands (ev): -20.6663 -20.6663 -17.6341 -17.6338 -14.0608 -14.0583 -14.0243 -14.0231 -7.4319 -7.3830 -5.6220 -5.5547 -5.4708 -5.4534 -1.9337 -1.9168 -1.3725 -1.3167 -0.8220 -0.7644 -0.6114 -0.6014 3.0732 3.1091 3.1238 3.1580 3.3686 3.3879 3.5400 3.5484 5.1806 5.1820 9.9213 9.9274 10.9851 10.9922 11.6932 11.7322 11.8326 11.8892 k = 0.6289 0.2929 0.0799 ( 3012 PWs) bands (ev): -20.6660 -20.6660 -17.6351 -17.6348 -14.0568 -14.0545 -14.0237 -14.0226 -7.4361 -7.3887 -5.6308 -5.5666 -5.4751 -5.4601 -1.9333 -1.9133 -1.3864 -1.3296 -0.8027 -0.7475 -0.6094 -0.6003 3.0773 3.1090 3.1261 3.1609 3.3794 3.3986 3.5441 3.5521 5.1997 5.2010 9.9120 9.9175 11.0042 11.0111 11.6798 11.7123 11.8205 11.8696 k = 0.6209 0.2960 0.0912 ( 3010 PWs) bands (ev): -20.6657 -20.6657 -17.6362 -17.6359 -14.0529 -14.0507 -14.0231 -14.0221 -7.4400 -7.3945 -5.6393 -5.5785 -5.4792 -5.4665 -1.9330 -1.9103 -1.3994 -1.3421 -0.7838 -0.7312 -0.6074 -0.5989 3.0802 3.1083 3.1278 3.1615 3.3924 3.4108 3.5478 3.5555 5.2182 5.2194 9.9029 9.9077 11.0250 11.0318 11.6634 11.6891 11.8098 11.8511 k = 0.6128 0.2991 0.1026 ( 3008 PWs) bands (ev): -20.6655 -20.6655 -17.6372 -17.6369 -14.0490 -14.0470 -14.0224 -14.0215 -7.4438 -7.4002 -5.6475 -5.5902 -5.4832 -5.4726 -1.9329 -1.9079 -1.4114 -1.3540 -0.7655 -0.7156 -0.6052 -0.5973 3.0821 3.1074 3.1287 3.1601 3.4070 3.4241 3.5514 3.5586 5.2361 5.2372 9.8939 9.8982 11.0475 11.0541 11.6448 11.6645 11.7986 11.8330 k = 0.6048 0.3022 0.1139 ( 3010 PWs) bands (ev): -20.6653 -20.6653 -17.6382 -17.6379 -14.0452 -14.0433 -14.0218 -14.0209 -7.4473 -7.4059 -5.6553 -5.6016 -5.4870 -5.4783 -1.9328 -1.9061 -1.4221 -1.3653 -0.7480 -0.7010 -0.6029 -0.5955 3.0833 3.1064 3.1288 3.1571 3.4227 3.4383 3.5547 3.5614 5.2533 5.2543 9.8852 9.8888 11.0715 11.0780 11.6249 11.6397 11.7862 11.8148 k = 0.5967 0.3054 0.1252 ( 3016 PWs) bands (ev): -20.6651 -20.6651 -17.6392 -17.6389 -14.0415 -14.0397 -14.0212 -14.0203 -7.4506 -7.4115 -5.6627 -5.6127 -5.4906 -5.4836 -1.9329 -1.9049 -1.4315 -1.3759 -0.7313 -0.6874 -0.6004 -0.5934 3.0839 3.1052 3.1283 3.1530 3.4390 3.4530 3.5577 3.5640 5.2696 5.2704 9.8767 9.8798 11.0968 11.1033 11.6045 11.6156 11.7719 11.7959 k = 0.5886 0.3085 0.1366 ( 3022 PWs) bands (ev): -20.6649 -20.6649 -17.6401 -17.6398 -14.0380 -14.0363 -14.0205 -14.0198 -7.4535 -7.4171 -5.6695 -5.6234 -5.4940 -5.4885 -1.9331 -1.9045 -1.4396 -1.3858 -0.7157 -0.6750 -0.5976 -0.5911 3.0842 3.1040 3.1272 3.1481 3.4552 3.4677 3.5606 3.5664 5.2850 5.2857 9.8685 9.8711 11.1234 11.1297 11.5844 11.5925 11.7557 11.7760 k = 0.5806 0.3116 0.1479 ( 3024 PWs) bands (ev): -20.6647 -20.6647 -17.6410 -17.6407 -14.0346 -14.0331 -14.0199 -14.0192 -7.4561 -7.4224 -5.6758 -5.6336 -5.4971 -5.4929 -1.9333 -1.9047 -1.4463 -1.3950 -0.7013 -0.6641 -0.5945 -0.5885 3.0841 3.1027 3.1257 3.1429 3.4710 3.4820 3.5634 3.5687 5.2993 5.3000 9.8607 9.8628 11.1510 11.1572 11.5650 11.5708 11.7375 11.7551 k = 0.5725 0.3147 0.1592 ( 3028 PWs) bands (ev): -20.6646 -20.6646 -17.6418 -17.6416 -14.0314 -14.0301 -14.0193 -14.0187 -7.4584 -7.4276 -5.6815 -5.6433 -5.5000 -5.4969 -1.9335 -1.9056 -1.4517 -1.4035 -0.6883 -0.6548 -0.5910 -0.5857 3.0839 3.1013 3.1241 3.1376 3.4859 3.4956 3.5662 3.5708 5.3126 5.3133 9.8534 9.8550 11.1794 11.1855 11.5468 11.5507 11.7175 11.7330 k = 0.5645 0.3178 0.1706 ( 3024 PWs) bands (ev): -20.6645 -20.6645 -17.6426 -17.6424 -14.0285 -14.0273 -14.0188 -14.0182 -7.4602 -7.4325 -5.6865 -5.6524 -5.5026 -5.5004 -1.9336 -1.9071 -1.4558 -1.4113 -0.6766 -0.6470 -0.5872 -0.5827 3.0835 3.0999 3.1223 3.1325 3.4996 3.5080 3.5691 3.5730 5.3248 5.3253 9.8465 9.8478 11.2086 11.2145 11.5301 11.5324 11.6959 11.7098 k = 0.5564 0.3209 0.1819 ( 3024 PWs) bands (ev): -20.6644 -20.6644 -17.6432 -17.6431 -14.0258 -14.0248 -14.0183 -14.0178 -7.4617 -7.4371 -5.6908 -5.6608 -5.5050 -5.5035 -1.9336 -1.9091 -1.4587 -1.4184 -0.6663 -0.6409 -0.5830 -0.5795 3.0831 3.0983 3.1206 3.1278 3.5119 3.5190 3.5722 3.5753 5.3357 5.3361 9.8403 9.8412 11.2383 11.2438 11.5150 11.5161 11.6728 11.6856 k = 0.5483 0.3241 0.1932 ( 3024 PWs) bands (ev): -20.6643 -20.6643 -17.6438 -17.6437 -14.0235 -14.0226 -14.0178 -14.0174 -7.4628 -7.4415 -5.6943 -5.6685 -5.5071 -5.5062 -1.9335 -1.9114 -1.4604 -1.4250 -0.6576 -0.6363 -0.5788 -0.5763 3.0827 3.0966 3.1189 3.1237 3.5223 3.5282 3.5755 3.5778 5.3453 5.3457 9.8346 9.8353 11.2681 11.2734 11.5015 11.5024 11.6485 11.6605 k = 0.5403 0.3272 0.2046 ( 3022 PWs) bands (ev): -20.6642 -20.6642 -17.6444 -17.6442 -14.0214 -14.0207 -14.0174 -14.0170 -7.4634 -7.4455 -5.6970 -5.6754 -5.5089 -5.5084 -1.9331 -1.9140 -1.4611 -1.4309 -0.6502 -0.6330 -0.5747 -0.5731 3.0824 3.0947 3.1174 3.1202 3.5309 3.5356 3.5790 3.5805 5.3535 5.3538 9.8297 9.8302 11.2979 11.3026 11.4895 11.4915 11.6232 11.6347 k = 0.5322 0.3303 0.2159 ( 3014 PWs) bands (ev): -20.6641 -20.6641 -17.6448 -17.6447 -14.0197 -14.0191 -14.0170 -14.0167 -7.4636 -7.4492 -5.6989 -5.6816 -5.5104 -5.5102 -1.9325 -1.9167 -1.4609 -1.4363 -0.6442 -0.6309 -0.5710 -0.5702 3.0823 3.0927 3.1161 3.1176 3.5374 3.5410 3.5825 3.5834 5.3603 5.3606 9.8256 9.8259 11.3270 11.3310 11.4798 11.4834 11.5974 11.6085 k = 0.5242 0.3334 0.2272 ( 3010 PWs) bands (ev): -20.6641 -20.6641 -17.6451 -17.6450 -14.0184 -14.0179 -14.0167 -14.0165 -7.4633 -7.4525 -5.6998 -5.6868 -5.5116 -5.5115 -1.9316 -1.9194 -1.4600 -1.4412 -0.6393 -0.6296 -0.5680 -0.5676 3.0825 3.0906 3.1151 3.1157 3.5422 3.5447 3.5857 3.5861 5.3657 5.3659 9.8223 9.8225 11.3546 11.3576 11.4730 11.4783 11.5717 11.5825 k = 0.5161 0.3365 0.2386 ( 3020 PWs) bands (ev): -20.6641 -20.6641 -17.6453 -17.6453 -14.0175 -14.0172 -14.0163 -14.0162 -7.4626 -7.4554 -5.6999 -5.6913 -5.5125 -5.5125 -1.9303 -1.9221 -1.4583 -1.4457 -0.6356 -0.6292 -0.5658 -0.5656 3.0830 3.0886 3.1142 3.1144 3.5455 3.5471 3.5883 3.5885 5.3695 5.3697 9.8199 9.8200 11.3789 11.3804 11.4699 11.4769 11.5472 11.5574 k = 0.5081 0.3396 0.2499 ( 3022 PWs) bands (ev): -20.6640 -20.6640 -17.6455 -17.6455 -14.0170 -14.0168 -14.0160 -14.0160 -7.4615 -7.4578 -5.6991 -5.6948 -5.5130 -5.5130 -1.9287 -1.9246 -1.4559 -1.4496 -0.6327 -0.6296 -0.5644 -0.5644 3.0839 3.0867 3.1137 3.1137 3.5474 3.5482 3.5900 3.5900 5.3719 5.3720 9.8185 9.8185 11.3963 11.3966 11.4720 11.4789 11.5274 11.5354 k = 0.5000 0.3427 0.2612 ( 3026 PWs) bands (ev): -20.6640 -20.6640 -17.6455 -17.6455 -14.0168 -14.0168 -14.0159 -14.0159 -7.4599 -7.4599 -5.6974 -5.6974 -5.5132 -5.5132 -1.9268 -1.9268 -1.4530 -1.4530 -0.6308 -0.6308 -0.5639 -0.5639 3.0851 3.0851 3.1135 3.1135 3.5483 3.5483 3.5906 3.5906 5.3727 5.3727 9.8180 9.8180 11.4026 11.4026 11.4779 11.4779 11.5221 11.5221 k = 0.5000 0.3427 0.2612 ( 3026 PWs) bands (ev): -20.6640 -20.6640 -17.6455 -17.6455 -14.0168 -14.0168 -14.0159 -14.0159 -7.4599 -7.4599 -5.6974 -5.6974 -5.5132 -5.5132 -1.9268 -1.9268 -1.4530 -1.4530 -0.6308 -0.6308 -0.5639 -0.5639 3.0851 3.0851 3.1135 3.1135 3.5483 3.5483 3.5906 3.5906 5.3727 5.3727 9.8180 9.8180 11.4026 11.4026 11.4779 11.4779 11.5221 11.5221 k = 0.4889 0.3351 0.2554 ( 3017 PWs) bands (ev): -20.6641 -20.6641 -17.6454 -17.6454 -14.0168 -14.0168 -14.0159 -14.0159 -7.4596 -7.4596 -5.6970 -5.6970 -5.5129 -5.5129 -1.9273 -1.9273 -1.4526 -1.4526 -0.6313 -0.6313 -0.5645 -0.5644 3.0846 3.0846 3.1128 3.1129 3.5486 3.5486 3.5906 3.5912 5.3726 5.3726 9.8168 9.8168 11.4014 11.4038 11.4787 11.4787 11.5221 11.5221 k = 0.4778 0.3275 0.2496 ( 3011 PWs) bands (ev): -20.6644 -20.6644 -17.6452 -17.6452 -14.0168 -14.0168 -14.0159 -14.0159 -7.4589 -7.4589 -5.6956 -5.6956 -5.5119 -5.5119 -1.9288 -1.9288 -1.4513 -1.4513 -0.6326 -0.6326 -0.5662 -0.5660 3.0829 3.0829 3.1107 3.1110 3.5492 3.5492 3.5913 3.5924 5.3724 5.3724 9.8133 9.8133 11.4003 11.4051 11.4808 11.4808 11.5221 11.5221 k = 0.4667 0.3199 0.2438 ( 3011 PWs) bands (ev): -20.6649 -20.6649 -17.6447 -17.6447 -14.0167 -14.0167 -14.0158 -14.0158 -7.4577 -7.4577 -5.6934 -5.6934 -5.5103 -5.5103 -1.9313 -1.9313 -1.4493 -1.4493 -0.6349 -0.6349 -0.5689 -0.5686 3.0801 3.0801 3.1074 3.1078 3.5503 3.5503 3.5925 3.5942 5.3720 5.3720 9.8073 9.8073 11.3991 11.4064 11.4845 11.4845 11.5220 11.5220 k = 0.4556 0.3123 0.2380 ( 3017 PWs) bands (ev): -20.6656 -20.6656 -17.6442 -17.6442 -14.0166 -14.0166 -14.0157 -14.0157 -7.4561 -7.4561 -5.6903 -5.6903 -5.5080 -5.5080 -1.9349 -1.9349 -1.4463 -1.4463 -0.6382 -0.6382 -0.5727 -0.5723 3.0763 3.0763 3.1030 3.1035 3.5518 3.5518 3.5942 3.5965 5.3714 5.3714 9.7991 9.7991 11.3980 11.4076 11.4896 11.4896 11.5219 11.5219 k = 0.4444 0.3047 0.2322 ( 3017 PWs) bands (ev): -20.6665 -20.6665 -17.6434 -17.6434 -14.0166 -14.0166 -14.0156 -14.0156 -7.4540 -7.4540 -5.6863 -5.6863 -5.5051 -5.5050 -1.9394 -1.9394 -1.4425 -1.4425 -0.6423 -0.6423 -0.5775 -0.5770 3.0716 3.0716 3.0974 3.0980 3.5535 3.5535 3.5964 3.5992 5.3707 5.3707 9.7885 9.7885 11.3968 11.4088 11.4961 11.4961 11.5218 11.5218 k = 0.4333 0.2970 0.2264 ( 3017 PWs) bands (ev): -20.6675 -20.6675 -17.6425 -17.6425 -14.0165 -14.0165 -14.0155 -14.0155 -7.4514 -7.4514 -5.6815 -5.6815 -5.5016 -5.5015 -1.9450 -1.9450 -1.4379 -1.4379 -0.6472 -0.6472 -0.5834 -0.5828 3.0661 3.0661 3.0910 3.0917 3.5554 3.5554 3.5988 3.6021 5.3698 5.3698 9.7757 9.7757 11.3955 11.4098 11.5039 11.5039 11.5218 11.5218 k = 0.4222 0.2894 0.2206 ( 3026 PWs) bands (ev): -20.6688 -20.6688 -17.6414 -17.6414 -14.0163 -14.0163 -14.0154 -14.0153 -7.4484 -7.4484 -5.6759 -5.6759 -5.4974 -5.4973 -1.9516 -1.9516 -1.4323 -1.4323 -0.6531 -0.6531 -0.5903 -0.5896 3.0599 3.0599 3.0837 3.0844 3.5573 3.5573 3.6014 3.6051 5.3688 5.3688 9.7607 9.7607 11.3941 11.4105 11.5118 11.5118 11.5231 11.5231 k = 0.4111 0.2818 0.2148 ( 3023 PWs) bands (ev): -20.6702 -20.6702 -17.6402 -17.6402 -14.0162 -14.0162 -14.0152 -14.0152 -7.4449 -7.4449 -5.6694 -5.6694 -5.4927 -5.4926 -1.9592 -1.9592 -1.4259 -1.4259 -0.6597 -0.6597 -0.5981 -0.5973 3.0531 3.0531 3.0759 3.0766 3.5592 3.5592 3.6041 3.6082 5.3677 5.3677 9.7437 9.7437 11.3924 11.4110 11.5152 11.5152 11.5302 11.5302 k = 0.4000 0.2742 0.2090 ( 3023 PWs) bands (ev): -20.6717 -20.6717 -17.6388 -17.6388 -14.0161 -14.0161 -14.0150 -14.0150 -7.4411 -7.4411 -5.6621 -5.6621 -5.4874 -5.4872 -1.9677 -1.9677 -1.4187 -1.4187 -0.6672 -0.6672 -0.6068 -0.6060 3.0459 3.0459 3.0676 3.0683 3.5610 3.5610 3.6066 3.6111 5.3664 5.3664 9.7247 9.7247 11.3904 11.4111 11.5146 11.5146 11.5426 11.5426 k = 0.3889 0.2666 0.2032 ( 3011 PWs) bands (ev): -20.6734 -20.6734 -17.6373 -17.6373 -14.0159 -14.0159 -14.0148 -14.0148 -7.4369 -7.4369 -5.6541 -5.6541 -5.4815 -5.4814 -1.9773 -1.9773 -1.4106 -1.4106 -0.6754 -0.6754 -0.6165 -0.6155 3.0384 3.0384 3.0589 3.0596 3.5626 3.5626 3.6090 3.6137 5.3650 5.3650 9.7038 9.7038 11.3880 11.4106 11.5126 11.5126 11.5576 11.5576 k = 0.3778 0.2590 0.1974 ( 3011 PWs) bands (ev): -20.6753 -20.6753 -17.6357 -17.6357 -14.0157 -14.0157 -14.0146 -14.0145 -7.4322 -7.4322 -5.6454 -5.6454 -5.4751 -5.4749 -1.9877 -1.9877 -1.4016 -1.4016 -0.6843 -0.6843 -0.6270 -0.6260 3.0307 3.0307 3.0501 3.0507 3.5638 3.5638 3.6110 3.6160 5.3635 5.3635 9.6812 9.6812 11.3851 11.4096 11.5096 11.5096 11.5745 11.5745 k = 0.3667 0.2513 0.1916 ( 3017 PWs) bands (ev): -20.6773 -20.6773 -17.6340 -17.6340 -14.0155 -14.0155 -14.0143 -14.0143 -7.4273 -7.4273 -5.6359 -5.6359 -5.4682 -5.4680 -1.9991 -1.9991 -1.3919 -1.3918 -0.6939 -0.6939 -0.6384 -0.6373 3.0229 3.0229 3.0412 3.0417 3.5646 3.5646 3.6126 3.6178 5.3618 5.3618 9.6570 9.6570 11.3816 11.4079 11.5057 11.5057 11.5932 11.5932 k = 0.3556 0.2437 0.1858 ( 3017 PWs) bands (ev): -20.6795 -20.6795 -17.6321 -17.6321 -14.0153 -14.0153 -14.0141 -14.0140 -7.4220 -7.4220 -5.6258 -5.6258 -5.4608 -5.4606 -2.0113 -2.0113 -1.3813 -1.3813 -0.7042 -0.7042 -0.6505 -0.6493 3.0152 3.0152 3.0324 3.0328 3.5648 3.5648 3.6136 3.6190 5.3601 5.3601 9.6315 9.6315 11.3776 11.4054 11.5009 11.5009 11.6134 11.6134 k = 0.3444 0.2361 0.1800 ( 3029 PWs) bands (ev): -20.6817 -20.6817 -17.6302 -17.6302 -14.0151 -14.0151 -14.0138 -14.0137 -7.4164 -7.4164 -5.6151 -5.6151 -5.4530 -5.4528 -2.0243 -2.0243 -1.3700 -1.3700 -0.7150 -0.7150 -0.6633 -0.6621 3.0075 3.0075 3.0238 3.0241 3.5645 3.5645 3.6140 3.6196 5.3582 5.3582 9.6049 9.6049 11.3728 11.4020 11.4951 11.4951 11.6348 11.6348 k = 0.3333 0.2285 0.1742 ( 3029 PWs) bands (ev): -20.6841 -20.6841 -17.6281 -17.6281 -14.0149 -14.0149 -14.0135 -14.0135 -7.4106 -7.4106 -5.6037 -5.6037 -5.4447 -5.4445 -2.0381 -2.0381 -1.3580 -1.3580 -0.7264 -0.7264 -0.6768 -0.6755 3.0002 3.0002 3.0154 3.0157 3.5635 3.5635 3.6138 3.6194 5.3563 5.3563 9.5772 9.5772 11.3673 11.3978 11.4882 11.4882 11.6574 11.6574 k = 0.3222 0.2209 0.1684 ( 3035 PWs) bands (ev): -20.6865 -20.6865 -17.6260 -17.6260 -14.0146 -14.0146 -14.0132 -14.0131 -7.4044 -7.4044 -5.5919 -5.5919 -5.4361 -5.4359 -2.0525 -2.0525 -1.3454 -1.3454 -0.7383 -0.7383 -0.6909 -0.6895 2.9932 2.9932 3.0075 3.0077 3.5619 3.5619 3.6128 3.6185 5.3543 5.3543 9.5489 9.5489 11.3610 11.3925 11.4803 11.4803 11.6805 11.6805 k = 0.3111 0.2133 0.1626 ( 3041 PWs) bands (ev): -20.6891 -20.6891 -17.6238 -17.6238 -14.0144 -14.0144 -14.0129 -14.0128 -7.3981 -7.3981 -5.5796 -5.5796 -5.4271 -5.4269 -2.0675 -2.0675 -1.3322 -1.3322 -0.7506 -0.7506 -0.7055 -0.7041 2.9866 2.9866 3.0001 3.0001 3.5595 3.5595 3.6109 3.6167 5.3522 5.3522 9.5200 9.5200 11.3539 11.3863 11.4713 11.4713 11.7034 11.7034 k = 0.3000 0.2056 0.1567 ( 3035 PWs) bands (ev): -20.6917 -20.6917 -17.6215 -17.6215 -14.0141 -14.0141 -14.0126 -14.0125 -7.3916 -7.3916 -5.5668 -5.5668 -5.4179 -5.4177 -2.0830 -2.0830 -1.3185 -1.3185 -0.7632 -0.7632 -0.7206 -0.7192 2.9805 2.9805 2.9931 2.9932 3.5563 3.5563 3.6083 3.6141 5.3500 5.3500 9.4908 9.4908 11.3460 11.3791 11.4612 11.4612 11.7250 11.7250 k = 0.2889 0.1980 0.1509 ( 3026 PWs) bands (ev): -20.6943 -20.6943 -17.6192 -17.6192 -14.0138 -14.0138 -14.0122 -14.0122 -7.3849 -7.3849 -5.5537 -5.5537 -5.4084 -5.4081 -2.0990 -2.0990 -1.3043 -1.3043 -0.7762 -0.7762 -0.7360 -0.7346 2.9749 2.9749 2.9867 2.9869 3.5524 3.5524 3.6048 3.6106 5.3478 5.3478 9.4615 9.4615 11.3373 11.3709 11.4500 11.4500 11.7434 11.7434 k = 0.2778 0.1904 0.1451 ( 3038 PWs) bands (ev): -20.6970 -20.6970 -17.6168 -17.6168 -14.0136 -14.0136 -14.0119 -14.0118 -7.3781 -7.3781 -5.5402 -5.5402 -5.3986 -5.3984 -2.1153 -2.1153 -1.2898 -1.2898 -0.7895 -0.7895 -0.7519 -0.7504 2.9699 2.9699 2.9810 2.9813 3.5476 3.5476 3.6005 3.6061 5.3456 5.3456 9.4324 9.4324 11.3279 11.3617 11.4379 11.4379 11.7551 11.7551 k = 0.2667 0.1828 0.1393 ( 3050 PWs) bands (ev): -20.6998 -20.6998 -17.6145 -17.6145 -14.0133 -14.0133 -14.0116 -14.0115 -7.3712 -7.3712 -5.5265 -5.5265 -5.3887 -5.3885 -2.1319 -2.1319 -1.2750 -1.2750 -0.8029 -0.8029 -0.7679 -0.7665 2.9656 2.9656 2.9759 2.9763 3.5421 3.5421 3.5953 3.6009 5.3434 5.3434 9.4037 9.4037 11.3178 11.3516 11.4249 11.4249 11.7542 11.7542 k = 0.2556 0.1752 0.1335 ( 3050 PWs) bands (ev): -20.7025 -20.7025 -17.6121 -17.6121 -14.0130 -14.0130 -14.0112 -14.0112 -7.3643 -7.3643 -5.5126 -5.5126 -5.3787 -5.3784 -2.1487 -2.1487 -1.2599 -1.2599 -0.8164 -0.8164 -0.7842 -0.7827 2.9620 2.9620 2.9717 2.9722 3.5358 3.5358 3.5892 3.5947 5.3411 5.3411 9.3755 9.3755 11.3071 11.3407 11.4110 11.4110 11.7329 11.7329 k = 0.2444 0.1676 0.1277 ( 3053 PWs) bands (ev): -20.7053 -20.7053 -17.6097 -17.6097 -14.0128 -14.0128 -14.0109 -14.0108 -7.3573 -7.3573 -5.4986 -5.4986 -5.3686 -5.3683 -2.1656 -2.1656 -1.2447 -1.2447 -0.8300 -0.8300 -0.8005 -0.7991 2.9591 2.9591 2.9683 2.9688 3.5287 3.5287 3.5823 3.5877 5.3388 5.3388 9.3480 9.3480 11.2958 11.3291 11.3964 11.3964 11.6868 11.6868 k = 0.2333 0.1599 0.1219 ( 3059 PWs) bands (ev): -20.7080 -20.7080 -17.6073 -17.6073 -14.0125 -14.0125 -14.0105 -14.0105 -7.3504 -7.3504 -5.4845 -5.4845 -5.3584 -5.3582 -2.1825 -2.1825 -1.2295 -1.2295 -0.8436 -0.8436 -0.8169 -0.8154 2.9569 2.9569 2.9656 2.9663 3.5209 3.5209 3.5746 3.5799 5.3366 5.3366 9.3215 9.3215 11.2841 11.3169 11.3810 11.3810 11.6203 11.6203 k = 0.2222 0.1523 0.1161 ( 3077 PWs) bands (ev): -20.7107 -20.7107 -17.6049 -17.6049 -14.0122 -14.0122 -14.0102 -14.0102 -7.3434 -7.3434 -5.4704 -5.4704 -5.3483 -5.3481 -2.1993 -2.1993 -1.2142 -1.2142 -0.8571 -0.8571 -0.8332 -0.8318 2.9554 2.9554 2.9638 2.9645 3.5124 3.5124 3.5662 3.5713 5.3343 5.3343 9.2961 9.2961 11.2720 11.3041 11.3649 11.3649 11.5418 11.5418 k = 0.2111 0.1447 0.1103 ( 3066 PWs) bands (ev): -20.7134 -20.7134 -17.6026 -17.6026 -14.0120 -14.0120 -14.0099 -14.0098 -7.3366 -7.3366 -5.4563 -5.4563 -5.3382 -5.3380 -2.2160 -2.2160 -1.1991 -1.1991 -0.8704 -0.8704 -0.8494 -0.8480 2.9548 2.9548 2.9628 2.9636 3.5032 3.5032 3.5571 3.5620 5.3320 5.3320 9.2720 9.2720 11.2597 11.2909 11.3473 11.3473 11.4588 11.4588 k = 0.2000 0.1371 0.1045 ( 3054 PWs) bands (ev): -20.7160 -20.7160 -17.6003 -17.6003 -14.0117 -14.0117 -14.0095 -14.0095 -7.3298 -7.3298 -5.4424 -5.4424 -5.3283 -5.3281 -2.2324 -2.2324 -1.1842 -1.1842 -0.8835 -0.8835 -0.8653 -0.8639 2.9548 2.9548 2.9626 2.9634 3.4935 3.4935 3.5473 3.5520 5.3299 5.3299 9.2493 9.2493 11.2473 11.2775 11.3240 11.3240 11.3797 11.3797 k = 0.1889 0.1295 0.0987 ( 3054 PWs) bands (ev): -20.7186 -20.7186 -17.5980 -17.5980 -14.0114 -14.0114 -14.0092 -14.0091 -7.3232 -7.3232 -5.4287 -5.4287 -5.3185 -5.3183 -2.2485 -2.2485 -1.1696 -1.1696 -0.8964 -0.8964 -0.8809 -0.8796 2.9556 2.9556 2.9632 2.9640 3.4832 3.4832 3.5369 3.5414 5.3278 5.3278 9.2281 9.2281 11.2349 11.2640 11.2696 11.2696 11.3320 11.3320 k = 0.1778 0.1219 0.0929 ( 3057 PWs) bands (ev): -20.7211 -20.7211 -17.5959 -17.5959 -14.0112 -14.0112 -14.0089 -14.0088 -7.3168 -7.3168 -5.4153 -5.4153 -5.3090 -5.3088 -2.2642 -2.2642 -1.1553 -1.1553 -0.9089 -0.9089 -0.8962 -0.8949 2.9571 2.9571 2.9645 2.9654 3.4724 3.4724 3.5260 3.5303 5.3257 5.3257 9.2085 9.2085 11.1907 11.1907 11.2225 11.2504 11.3106 11.3106 k = 0.1667 0.1142 0.0871 ( 3045 PWs) bands (ev): -20.7235 -20.7235 -17.5938 -17.5938 -14.0109 -14.0109 -14.0086 -14.0085 -7.3106 -7.3106 -5.4023 -5.4023 -5.2997 -5.2995 -2.2793 -2.2793 -1.1414 -1.1414 -0.9210 -0.9210 -0.9109 -0.9097 2.9593 2.9593 2.9666 2.9675 3.4613 3.4613 3.5147 3.5188 5.3237 5.3237 9.1906 9.1906 11.1101 11.1101 11.2105 11.2370 11.2938 11.2938 k = 0.1556 0.1066 0.0813 ( 3036 PWs) bands (ev): -20.7258 -20.7258 -17.5917 -17.5917 -14.0107 -14.0107 -14.0083 -14.0082 -7.3046 -7.3046 -5.3897 -5.3897 -5.2907 -5.2905 -2.2940 -2.2940 -1.1280 -1.1280 -0.9327 -0.9327 -0.9252 -0.9240 2.9622 2.9622 2.9694 2.9703 3.4498 3.4498 3.5031 3.5069 5.3218 5.3218 9.1744 9.1744 11.0315 11.0315 11.1987 11.2238 11.2782 11.2782 k = 0.1444 0.0990 0.0755 ( 3033 PWs) bands (ev): -20.7280 -20.7280 -17.5898 -17.5898 -14.0105 -14.0105 -14.0080 -14.0079 -7.2989 -7.2989 -5.3776 -5.3776 -5.2822 -5.2820 -2.3079 -2.3079 -1.1152 -1.1152 -0.9438 -0.9438 -0.9388 -0.9377 2.9656 2.9656 2.9728 2.9737 3.4381 3.4381 3.4912 3.4948 5.3200 5.3200 9.1600 9.1600 10.9561 10.9561 11.1874 11.2109 11.2636 11.2636 k = 0.1333 0.0914 0.0697 ( 3033 PWs) bands (ev): -20.7300 -20.7300 -17.5880 -17.5880 -14.0102 -14.0102 -14.0077 -14.0077 -7.2935 -7.2935 -5.3660 -5.3660 -5.2740 -5.2738 -2.3212 -2.3212 -1.1031 -1.1031 -0.9543 -0.9543 -0.9517 -0.9507 2.9696 2.9696 2.9768 2.9776 3.4264 3.4264 3.4793 3.4826 5.3182 5.3182 9.1473 9.1473 10.8843 10.8843 11.1766 11.1986 11.2498 11.2498 k = 0.1222 0.0838 0.0639 ( 3039 PWs) bands (ev): -20.7320 -20.7320 -17.5863 -17.5863 -14.0100 -14.0100 -14.0075 -14.0074 -7.2885 -7.2885 -5.3551 -5.3551 -5.2663 -5.2661 -2.3337 -2.3337 -1.0916 -1.0916 -0.9643 -0.9643 -0.9639 -0.9629 2.9740 2.9740 2.9811 2.9820 3.4146 3.4146 3.4673 3.4704 5.3166 5.3166 9.1364 9.1364 10.8167 10.8167 11.1665 11.1867 11.2368 11.2368 k = 0.1111 0.0762 0.0581 ( 3045 PWs) bands (ev): -20.7338 -20.7338 -17.5847 -17.5847 -14.0099 -14.0099 -14.0072 -14.0072 -7.2837 -7.2837 -5.3449 -5.3449 -5.2591 -5.2589 -2.3453 -2.3453 -1.0810 -1.0810 -0.9753 -0.9744 -0.9735 -0.9735 2.9787 2.9787 2.9859 2.9867 3.4030 3.4030 3.4556 3.4584 5.3151 5.3151 9.1271 9.1271 10.7534 10.7534 11.1570 11.1756 11.2247 11.2247 k = 0.1000 0.0685 0.0522 ( 3039 PWs) bands (ev): -20.7354 -20.7354 -17.5833 -17.5833 -14.0097 -14.0097 -14.0070 -14.0070 -7.2794 -7.2794 -5.3355 -5.3355 -5.2524 -5.2523 -2.3560 -2.3560 -1.0711 -1.0711 -0.9857 -0.9849 -0.9820 -0.9820 2.9837 2.9837 2.9910 2.9917 3.3916 3.3916 3.4441 3.4466 5.3137 5.3137 9.1193 9.1193 10.6949 10.6949 11.1483 11.1651 11.2135 11.2135 k = 0.0889 0.0609 0.0464 ( 3042 PWs) bands (ev): -20.7370 -20.7370 -17.5820 -17.5820 -14.0095 -14.0095 -14.0068 -14.0068 -7.2754 -7.2754 -5.3269 -5.3269 -5.2464 -5.2462 -2.3657 -2.3657 -1.0622 -1.0622 -0.9953 -0.9945 -0.9898 -0.9898 2.9889 2.9889 2.9961 2.9968 3.3807 3.3807 3.4331 3.4354 5.3125 5.3125 9.1131 9.1131 10.6414 10.6414 11.1405 11.1555 11.2034 11.2034 k = 0.0778 0.0533 0.0406 ( 3048 PWs) bands (ev): -20.7383 -20.7383 -17.5808 -17.5808 -14.0094 -14.0094 -14.0066 -14.0066 -7.2719 -7.2719 -5.3191 -5.3191 -5.2409 -5.2408 -2.3744 -2.3744 -1.0541 -1.0541 -1.0038 -1.0031 -0.9967 -0.9967 2.9940 2.9940 3.0012 3.0019 3.3705 3.3705 3.4228 3.4247 5.3113 5.3113 9.1081 9.1081 10.5934 10.5934 11.1335 11.1467 11.1943 11.1943 k = 0.0667 0.0457 0.0348 ( 3048 PWs) bands (ev): -20.7395 -20.7395 -17.5798 -17.5798 -14.0092 -14.0092 -14.0065 -14.0064 -7.2688 -7.2688 -5.3123 -5.3123 -5.2362 -5.2360 -2.3821 -2.3821 -1.0470 -1.0470 -1.0113 -1.0107 -1.0029 -1.0029 2.9989 2.9989 3.0062 3.0067 3.3610 3.3610 3.4132 3.4150 5.3103 5.3103 9.1042 9.1042 10.5509 10.5509 11.1275 11.1389 11.1863 11.1863 k = 0.0556 0.0381 0.0290 ( 3048 PWs) bands (ev): -20.7405 -20.7405 -17.5789 -17.5789 -14.0091 -14.0091 -14.0063 -14.0063 -7.2661 -7.2661 -5.3065 -5.3065 -5.2321 -5.2320 -2.3886 -2.3886 -1.0409 -1.0409 -1.0177 -1.0172 -1.0081 -1.0081 3.0035 3.0035 3.0108 3.0113 3.3525 3.3525 3.4048 3.4062 5.3095 5.3095 9.1014 9.1014 10.5144 10.5144 11.1225 11.1321 11.1795 11.1795 k = 0.0444 0.0305 0.0232 ( 3048 PWs) bands (ev): -20.7413 -20.7413 -17.5782 -17.5782 -14.0091 -14.0091 -14.0062 -14.0062 -7.2639 -7.2639 -5.3017 -5.3017 -5.2287 -5.2286 -2.3940 -2.3940 -1.0358 -1.0358 -1.0229 -1.0225 -1.0126 -1.0126 3.0077 3.0077 3.0149 3.0153 3.3452 3.3452 3.3975 3.3987 5.3088 5.3088 9.0993 9.0993 10.4841 10.4841 11.1186 11.1262 11.1739 11.1739 k = 0.0333 0.0228 0.0174 ( 3057 PWs) bands (ev): -20.7420 -20.7420 -17.5776 -17.5776 -14.0090 -14.0090 -14.0061 -14.0061 -7.2622 -7.2622 -5.2979 -5.2979 -5.2260 -5.2259 -2.3983 -2.3983 -1.0317 -1.0317 -1.0271 -1.0268 -1.0161 -1.0161 3.0111 3.0111 3.0183 3.0186 3.3392 3.3392 3.3917 3.3925 5.3083 5.3083 9.0979 9.0979 10.4603 10.4603 11.1157 11.1214 11.1695 11.1695 k = 0.0222 0.0152 0.0116 ( 3057 PWs) bands (ev): -20.7424 -20.7424 -17.5772 -17.5772 -14.0089 -14.0089 -14.0061 -14.0061 -7.2610 -7.2610 -5.2951 -5.2951 -5.2241 -5.2240 -2.4013 -2.4013 -1.0300 -1.0298 -1.0285 -1.0285 -1.0189 -1.0189 3.0137 3.0137 3.0209 3.0211 3.3348 3.3348 3.3874 3.3880 5.3079 5.3079 9.0971 9.0971 10.4431 10.4431 11.1139 11.1177 11.1663 11.1663 k = 0.0111 0.0076 0.0058 ( 3045 PWs) bands (ev): -20.7427 -20.7427 -17.5769 -17.5769 -14.0089 -14.0089 -14.0060 -14.0060 -7.2602 -7.2602 -5.2935 -5.2935 -5.2229 -5.2229 -2.4031 -2.4031 -1.0318 -1.0317 -1.0262 -1.0262 -1.0210 -1.0210 3.0153 3.0153 3.0225 3.0226 3.3322 3.3322 3.3849 3.3851 5.3076 5.3076 9.0966 9.0966 10.4327 10.4327 11.1132 11.1151 11.1644 11.1644 k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7428 -20.7428 -17.5769 -17.5769 -14.0089 -14.0089 -14.0060 -14.0060 -7.2600 -7.2600 -5.2929 -5.2929 -5.2225 -5.2225 -2.4037 -2.4037 -1.0323 -1.0323 -1.0252 -1.0252 -1.0220 -1.0220 3.0158 3.0158 3.0231 3.0231 3.3312 3.3312 3.3841 3.3841 5.3076 5.3076 9.0964 9.0964 10.4293 10.4293 11.1136 11.1136 11.1638 11.1638 k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7428 -20.7428 -17.5769 -17.5769 -14.0089 -14.0089 -14.0060 -14.0060 -7.2600 -7.2600 -5.2929 -5.2929 -5.2225 -5.2225 -2.4037 -2.4037 -1.0323 -1.0323 -1.0252 -1.0252 -1.0220 -1.0220 3.0158 3.0158 3.0231 3.0231 3.3312 3.3312 3.3841 3.3841 5.3076 5.3076 9.0964 9.0964 10.4293 10.4293 11.1136 11.1136 11.1638 11.1638 k = 0.0082-0.0032-0.0116 ( 3045 PWs) bands (ev): -20.7427 -20.7427 -17.5770 -17.5770 -14.0090 -14.0089 -14.0060 -14.0060 -7.2624 -7.2578 -5.2982 -5.2885 -5.2226 -5.2226 -2.4059 -2.3993 -1.0372 -1.0367 -1.0270 -1.0259 -1.0165 -1.0148 3.0154 3.0170 3.0235 3.0236 3.3298 3.3311 3.3833 3.3833 5.3062 5.3064 9.0985 9.0997 10.4271 10.4315 11.1149 11.1149 11.1630 11.1673 k = 0.0165-0.0064-0.0232 ( 3047 PWs) bands (ev): -20.7425 -20.7425 -17.5773 -17.5773 -14.0091 -14.0088 -14.0061 -14.0061 -7.2651 -7.2560 -5.3043 -5.2850 -5.2228 -5.2227 -2.4059 -2.3927 -1.0459 -1.0451 -1.0257 -1.0250 -1.0079 -1.0061 3.0158 3.0187 3.0247 3.0251 3.3267 3.3294 3.3810 3.3811 5.3024 5.3026 9.1059 9.1083 10.4249 10.4336 11.1188 11.1189 11.1650 11.1736 k = 0.0247-0.0096-0.0347 ( 3045 PWs) bands (ev): -20.7421 -20.7421 -17.5779 -17.5778 -14.0092 -14.0089 -14.0062 -14.0061 -7.2680 -7.2545 -5.3111 -5.2825 -5.2231 -5.2230 -2.4036 -2.3839 -1.0552 -1.0543 -1.0232 -1.0226 -0.9992 -0.9974 3.0169 3.0206 3.0267 3.0281 3.3216 3.3258 3.3775 3.3779 5.2961 5.2964 9.1187 9.1222 10.4228 10.4358 11.1253 11.1255 11.1699 11.1825 k = 0.0329-0.0127-0.0463 ( 3057 PWs) bands (ev): -20.7415 -20.7415 -17.5787 -17.5786 -14.0094 -14.0089 -14.0064 -14.0062 -7.2711 -7.2533 -5.3184 -5.2809 -5.2237 -5.2234 -2.3990 -2.3731 -1.0646 -1.0636 -1.0197 -1.0190 -0.9907 -0.9887 3.0186 3.0225 3.0295 3.0324 3.3140 3.3198 3.3734 3.3743 5.2874 5.2879 9.1366 9.1413 10.4208 10.4377 11.1342 11.1348 11.1777 11.1940 k = 0.0412-0.0159-0.0579 ( 3059 PWs) bands (ev): -20.7408 -20.7408 -17.5797 -17.5796 -14.0096 -14.0089 -14.0067 -14.0063 -7.2743 -7.2525 -5.3262 -5.2801 -5.2245 -5.2240 -2.3923 -2.3603 -1.0739 -1.0729 -1.0152 -1.0144 -0.9825 -0.9802 3.0206 3.0243 3.0331 3.0381 3.3037 3.3113 3.3693 3.3708 5.2764 5.2770 9.1597 9.1655 10.4187 10.4395 11.1455 11.1469 11.1883 11.2081 k = 0.0494-0.0191-0.0695 ( 3057 PWs) bands (ev): -20.7400 -20.7400 -17.5808 -17.5808 -14.0099 -14.0090 -14.0071 -14.0063 -7.2777 -7.2520 -5.3344 -5.2802 -5.2255 -5.2249 -2.3834 -2.3455 -1.0833 -1.0822 -1.0097 -1.0088 -0.9745 -0.9720 3.0228 3.0260 3.0377 3.0448 3.2908 3.3001 3.3656 3.3678 5.2632 5.2639 9.1878 9.1947 10.4167 10.4411 11.1591 11.1616 11.2018 11.2247 k = 0.0576-0.0223-0.0811 ( 3055 PWs) bands (ev): -20.7390 -20.7390 -17.5822 -17.5821 -14.0103 -14.0090 -14.0075 -14.0064 -7.2812 -7.2519 -5.3428 -5.2810 -5.2269 -5.2261 -2.3725 -2.3290 -1.0925 -1.0915 -1.0033 -1.0022 -0.9669 -0.9641 3.0246 3.0273 3.0431 3.0525 3.2756 3.2865 3.3625 3.3653 5.2479 5.2487 9.2208 9.2289 10.4146 10.4423 11.1748 11.1790 11.2180 11.2437 k = 0.0659-0.0255-0.0927 ( 3049 PWs) bands (ev): -20.7378 -20.7378 -17.5838 -17.5837 -14.0108 -14.0090 -14.0081 -14.0064 -7.2848 -7.2521 -5.3513 -5.2823 -5.2287 -5.2278 -2.3596 -2.3109 -1.1016 -1.1006 -0.9959 -0.9947 -0.9597 -0.9565 3.0257 3.0280 3.0493 3.0611 3.2587 3.2713 3.3600 3.3634 5.2308 5.2317 9.2585 9.2677 10.4124 10.4432 11.1926 11.1992 11.2368 11.2651 k = 0.0741-0.0287-0.1042 ( 3047 PWs) bands (ev): -20.7366 -20.7365 -17.5855 -17.5854 -14.0115 -14.0090 -14.0087 -14.0064 -7.2883 -7.2528 -5.3599 -5.2842 -5.2310 -5.2299 -2.3448 -2.2912 -1.1105 -1.1095 -0.9876 -0.9862 -0.9528 -0.9492 3.0252 3.0275 3.0561 3.0704 3.2412 3.2554 3.3578 3.3618 5.2120 5.2129 9.3007 9.3110 10.4103 10.4437 11.2120 11.2220 11.2580 11.2888 k = 0.0823-0.0318-0.1158 ( 3047 PWs) bands (ev): -20.7352 -20.7352 -17.5874 -17.5872 -14.0122 -14.0097 -14.0088 -14.0064 -7.2919 -7.2538 -5.3684 -5.2865 -5.2338 -5.2324 -2.3284 -2.2702 -1.1192 -1.1182 -0.9785 -0.9770 -0.9463 -0.9424 3.0223 3.0253 3.0633 3.0802 3.2242 3.2399 3.3560 3.3607 5.1916 5.1926 9.3472 9.3587 10.4080 10.4440 11.2329 11.2474 11.2813 11.3148 k = 0.0906-0.0350-0.1274 ( 3047 PWs) bands (ev): -20.7336 -20.7336 -17.5894 -17.5892 -14.0131 -14.0106 -14.0087 -14.0064 -7.2955 -7.2552 -5.3767 -5.2892 -5.2373 -5.2352 -2.3103 -2.2480 -1.1276 -1.1267 -0.9688 -0.9669 -0.9402 -0.9359 3.0159 3.0202 3.0709 3.0904 3.2092 3.2262 3.3544 3.3599 5.1698 5.1709 9.3977 9.4104 10.4059 10.4440 11.2550 11.2753 11.3066 11.3429 k = 0.0988-0.0382-0.1390 ( 3045 PWs) bands (ev): -20.7320 -20.7320 -17.5915 -17.5913 -14.0141 -14.0117 -14.0085 -14.0063 -7.2990 -7.2569 -5.3848 -5.2922 -5.2415 -5.2383 -2.2909 -2.2248 -1.1357 -1.1349 -0.9586 -0.9560 -0.9344 -0.9296 3.0055 3.0108 3.0786 3.1008 3.1977 3.2154 3.3531 3.3594 5.1469 5.1481 9.4521 9.4659 10.4038 10.4439 11.2780 11.3052 11.3335 11.3733 k = 0.1070-0.0414-0.1506 ( 3047 PWs) bands (ev): -20.7303 -20.7303 -17.5937 -17.5935 -14.0152 -14.0129 -14.0083 -14.0062 -7.3024 -7.2589 -5.3925 -5.2953 -5.2463 -5.2417 -2.2702 -2.2008 -1.1435 -1.1427 -0.9488 -0.9444 -0.9288 -0.9232 2.9905 2.9966 3.0863 3.1113 3.1905 3.2084 3.3521 3.3594 5.1231 5.1243 9.5099 9.5249 10.4019 10.4437 11.3015 11.3368 11.3619 11.4058 k = 0.1153-0.0446-0.1622 ( 3043 PWs) bands (ev): -20.7285 -20.7285 -17.5960 -17.5958 -14.0165 -14.0143 -14.0081 -14.0060 -7.3057 -7.2613 -5.3999 -5.2987 -5.2518 -5.2454 -2.2484 -2.1761 -1.1509 -1.1502 -0.9404 -0.9323 -0.9234 -0.9155 2.9710 2.9775 3.0941 3.1216 3.1878 3.2053 3.3514 3.3598 5.0986 5.0997 9.5708 9.5871 10.4005 10.4438 11.3251 11.3689 11.3919 11.4402 k = 0.1235-0.0478-0.1737 ( 3041 PWs) bands (ev): -20.7266 -20.7266 -17.5983 -17.5982 -14.0179 -14.0159 -14.0079 -14.0059 -7.3088 -7.2640 -5.4068 -5.3022 -5.2578 -5.2495 -2.2257 -2.1510 -1.1578 -1.1573 -0.9341 -0.9216 -0.9166 -0.9054 2.9477 2.9544 3.1017 3.1317 3.1888 3.2058 3.3512 3.3608 5.0735 5.0747 9.6344 9.6520 10.3996 10.4444 11.3485 11.4002 11.4243 11.4764 k = 0.1317-0.0509-0.1853 ( 3043 PWs) bands (ev): -20.7247 -20.7247 -17.6007 -17.6006 -14.0195 -14.0176 -14.0076 -14.0057 -7.3118 -7.2670 -5.4131 -5.3058 -5.2643 -5.2538 -2.2024 -2.1257 -1.1643 -1.1640 -0.9300 -0.9171 -0.9039 -0.8931 2.9215 2.9283 3.1092 3.1414 3.1924 3.2089 3.3516 3.3626 5.0481 5.0492 9.7001 9.7191 10.3995 10.4458 11.3711 11.4291 11.4594 11.5140 k = 0.1400-0.0541-0.1969 ( 3045 PWs) bands (ev): -20.7227 -20.7227 -17.6031 -17.6030 -14.0212 -14.0194 -14.0073 -14.0055 -7.3146 -7.2702 -5.4189 -5.3095 -5.2713 -5.2585 -2.1785 -2.1003 -1.1705 -1.1700 -0.9275 -0.9146 -0.8896 -0.8792 2.8935 2.9003 3.1165 3.1507 3.1977 3.2140 3.3526 3.3652 5.0225 5.0237 9.7673 9.7877 10.4008 10.4483 11.3926 11.4551 11.4966 11.5525 k = 0.1482-0.0573-0.2085 ( 3045 PWs) bands (ev): -20.7206 -20.7206 -17.6055 -17.6054 -14.0231 -14.0214 -14.0069 -14.0053 -7.3171 -7.2736 -5.4241 -5.3132 -5.2787 -5.2635 -2.1544 -2.0751 -1.1762 -1.1755 -0.9263 -0.9131 -0.8747 -0.8642 2.8646 2.8714 3.1237 3.1596 3.2036 3.2202 3.3546 3.3688 4.9971 4.9982 9.8352 9.8571 10.4039 10.4527 11.4124 11.4780 11.5350 11.5913 k = 0.1565-0.0605-0.2201 ( 3035 PWs) bands (ev): -20.7185 -20.7185 -17.6079 -17.6077 -14.0251 -14.0236 -14.0066 -14.0051 -7.3195 -7.2772 -5.4286 -5.3170 -5.2864 -5.2687 -2.1301 -2.0502 -1.1815 -1.1803 -0.9262 -0.9127 -0.8592 -0.8483 2.8354 2.8422 3.1305 3.1680 3.2096 3.2267 3.3576 3.3736 4.9720 4.9730 9.9028 9.9260 10.4098 10.4597 11.4300 11.4975 11.5736 11.6295 k = 0.1647-0.0637-0.2316 ( 3043 PWs) bands (ev): -20.7164 -20.7164 -17.6103 -17.6101 -14.0272 -14.0259 -14.0063 -14.0048 -7.3216 -7.2811 -5.4325 -5.3208 -5.2943 -5.2741 -2.1060 -2.0258 -1.1863 -1.1846 -0.9271 -0.9132 -0.8434 -0.8319 2.8066 2.8134 3.1369 3.1759 3.2151 3.2332 3.3618 3.3796 4.9473 4.9483 9.9685 9.9928 10.4199 10.4704 11.4449 11.5128 11.6117 11.6663 k = 0.1729-0.0669-0.2432 ( 3041 PWs) bands (ev): -20.7143 -20.7143 -17.6125 -17.6124 -14.0295 -14.0283 -14.0059 -14.0046 -7.3235 -7.2850 -5.4357 -5.3247 -5.3024 -5.2797 -2.0821 -2.0022 -1.1906 -1.1882 -0.9289 -0.9148 -0.8273 -0.8151 2.7788 2.7855 3.1428 3.1830 3.2200 3.2391 3.3673 3.3868 4.9233 4.9242 10.0305 10.0551 10.4359 10.4863 11.4568 11.5234 11.6484 11.7005 k = 0.1812-0.0700-0.2548 ( 3041 PWs) bands (ev): -20.7122 -20.7122 -17.6147 -17.6146 -14.0319 -14.0309 -14.0056 -14.0044 -7.3251 -7.2890 -5.4382 -5.3287 -5.3106 -5.2856 -2.0587 -1.9795 -1.1943 -1.1912 -0.9317 -0.9174 -0.8111 -0.7979 2.7523 2.7590 3.1480 3.1892 3.2242 3.2444 3.3741 3.3952 4.9001 4.9009 10.0867 10.1102 10.4605 10.5092 11.4653 11.5289 11.6830 11.7311 k = 0.1894-0.0732-0.2664 ( 3045 PWs) bands (ev): -20.7101 -20.7100 -17.6169 -17.6167 -14.0344 -14.0336 -14.0053 -14.0042 -7.3264 -7.2931 -5.4400 -5.3327 -5.3186 -5.2916 -2.0360 -1.9578 -1.1976 -1.1935 -0.9354 -0.9210 -0.7948 -0.7806 2.7277 2.7342 3.1525 3.1941 3.2280 3.2489 3.3821 3.4046 4.8780 4.8787 10.1346 10.1552 10.4957 10.5410 11.4701 11.5293 11.7149 11.7573 k = 0.1976-0.0764-0.2780 ( 3039 PWs) bands (ev): -20.7080 -20.7079 -17.6188 -17.6186 -14.0370 -14.0364 -14.0051 -14.0041 -7.3275 -7.2973 -5.4411 -5.3371 -5.3262 -5.2976 -2.0140 -1.9374 -1.2003 -1.1953 -0.9399 -0.9256 -0.7785 -0.7632 2.7053 2.7115 3.1562 3.1974 3.2317 3.2528 3.3911 3.4147 4.8570 4.8576 10.1728 10.1892 10.5424 10.5827 11.4715 11.5251 11.7437 11.7794 k = 0.2059-0.0796-0.2896 ( 3037 PWs) bands (ev): -20.7059 -20.7059 -17.6207 -17.6205 -14.0397 -14.0392 -14.0049 -14.0040 -7.3284 -7.3014 -5.4415 -5.3421 -5.3331 -5.3038 -1.9931 -1.9183 -1.2026 -1.1965 -0.9453 -0.9312 -0.7624 -0.7459 2.6852 2.6912 3.1589 3.1988 3.2357 3.2560 3.4008 3.4252 4.8374 4.8379 10.2009 10.2132 10.5988 10.6337 11.4695 11.5170 11.7688 11.7982 k = 0.2141-0.0828-0.3011 ( 3041 PWs) bands (ev): -20.7039 -20.7038 -17.6224 -17.6222 -14.0426 -14.0422 -14.0047 -14.0040 -7.3290 -7.3055 -5.4413 -5.3481 -5.3387 -5.3101 -1.9733 -1.9007 -1.2045 -1.1971 -0.9513 -0.9378 -0.7466 -0.7289 2.6679 2.6736 3.1606 3.1985 3.2399 3.2588 3.4109 3.4360 4.8192 4.8196 10.2198 10.2300 10.6618 10.6922 11.4645 11.5060 11.7903 11.8148 k = 0.2223-0.0860-0.3127 ( 3043 PWs) bands (ev): -20.7019 -20.7019 -17.6240 -17.6238 -14.0455 -14.0452 -14.0047 -14.0040 -7.3294 -7.3096 -5.4404 -5.3549 -5.3432 -5.3163 -1.9548 -1.8847 -1.2059 -1.1973 -0.9580 -0.9452 -0.7312 -0.7122 2.6535 2.6590 3.1613 3.1967 3.2442 3.2613 3.4211 3.4466 4.8025 4.8031 10.2313 10.2418 10.7285 10.7558 11.4571 11.4933 11.8085 11.8306 k = 0.2306-0.0891-0.3243 ( 3041 PWs) bands (ev): -20.6999 -20.6999 -17.6254 -17.6252 -14.0486 -14.0481 -14.0047 -14.0042 -7.3296 -7.3135 -5.4390 -5.3619 -5.3471 -5.3226 -1.9377 -1.8704 -1.2070 -1.1971 -0.9652 -0.9533 -0.7163 -0.6960 2.6420 2.6474 3.1611 3.1937 3.2484 3.2635 3.4313 3.4570 4.7875 4.7882 10.2378 10.2496 10.7962 10.8220 11.4477 11.4797 11.8244 11.8461 k = 0.2388-0.0923-0.3359 ( 3039 PWs) bands (ev): -20.6981 -20.6980 -17.6267 -17.6265 -14.0518 -14.0511 -14.0047 -14.0043 -7.3296 -7.3172 -5.4371 -5.3688 -5.3507 -5.3287 -1.9221 -1.8579 -1.2078 -1.1966 -0.9728 -0.9619 -0.7020 -0.6804 2.6337 2.6392 3.1600 3.1897 3.2524 3.2655 3.4412 3.4670 4.7743 4.7752 10.2408 10.2542 10.8631 10.8886 11.4368 11.4659 11.8396 11.8614 k = 0.2470-0.0955-0.3475 ( 3045 PWs) bands (ev): -20.6962 -20.6962 -17.6278 -17.6275 -14.0550 -14.0541 -14.0049 -14.0046 -7.3296 -7.3206 -5.4346 -5.3754 -5.3540 -5.3347 -1.9082 -1.8472 -1.2083 -1.1959 -0.9807 -0.9708 -0.6885 -0.6655 2.6285 2.6342 3.1581 3.1850 3.2561 3.2673 3.4506 3.4762 4.7630 4.7641 10.2415 10.2560 10.9278 10.9540 11.4250 11.4524 11.8554 11.8766 k = 0.2553-0.0987-0.3591 ( 3047 PWs) bands (ev): -20.6945 -20.6945 -17.6287 -17.6284 -14.0582 -14.0571 -14.0052 -14.0050 -7.3297 -7.3235 -5.4318 -5.3816 -5.3572 -5.3405 -1.8960 -1.8385 -1.2087 -1.1951 -0.9888 -0.9797 -0.6758 -0.6516 2.6264 2.6326 3.1556 3.1798 3.2593 3.2688 3.4593 3.4846 4.7536 4.7549 10.2402 10.2555 10.9891 11.0164 11.4128 11.4394 11.8730 11.8924 k = 0.2635-0.1019-0.3706 ( 3047 PWs) bands (ev): -20.6929 -20.6928 -17.6294 -17.6291 -14.0614 -14.0600 -14.0056 -14.0055 -7.3307 -7.3252 -5.4287 -5.3874 -5.3603 -5.3460 -1.8856 -1.8316 -1.2089 -1.1943 -0.9970 -0.9883 -0.6641 -0.6386 2.6274 2.6344 3.1526 3.1742 3.2621 3.2701 3.4673 3.4922 4.7461 4.7477 10.2373 10.2531 11.0461 11.0749 11.4006 11.4272 11.8932 11.9091 k = 0.2717-0.1051-0.3822 ( 3045 PWs) bands (ev): -20.6913 -20.6913 -17.6299 -17.6296 -14.0646 -14.0630 -14.0062 -14.0061 -7.3327 -7.3255 -5.4254 -5.3927 -5.3634 -5.3511 -1.8773 -1.8268 -1.2090 -1.1937 -1.0053 -0.9962 -0.6534 -0.6266 2.6314 2.6394 3.1493 3.1684 3.2645 3.2713 3.4744 3.4986 4.7407 4.7425 10.2329 10.2488 11.0984 11.1283 11.3889 11.4158 11.9164 11.9273 k = 0.2800-0.1082-0.3938 ( 3043 PWs) bands (ev): -20.6898 -20.6898 -17.6303 -17.6300 -14.0677 -14.0659 -14.0070 -14.0067 -7.3352 -7.3250 -5.4221 -5.3975 -5.3665 -5.3553 -1.8710 -1.8240 -1.2090 -1.1934 -1.0134 -1.0032 -0.6437 -0.6159 2.6382 2.6474 3.1457 3.1626 3.2664 3.2722 3.4806 3.5040 4.7372 4.7393 10.2271 10.2427 11.1458 11.1758 11.3780 11.4055 11.9429 11.9474 k = 0.2882-0.1114-0.4054 ( 3043 PWs) bands (ev): -20.6884 -20.6884 -17.6304 -17.6301 -14.0708 -14.0687 -14.0078 -14.0075 -7.3376 -7.3242 -5.4189 -5.4017 -5.3700 -5.3585 -1.8668 -1.8232 -1.2089 -1.1933 -1.0210 -1.0093 -0.6353 -0.6064 2.6478 2.6583 3.1421 3.1569 3.2678 3.2729 3.4858 3.5081 4.7358 4.7381 10.2199 10.2351 11.1884 11.2163 11.3683 11.3967 11.9688 11.9729 k = 0.2964-0.1146-0.4170 ( 3039 PWs) bands (ev): -20.6871 -20.6871 -17.6304 -17.6301 -14.0738 -14.0715 -14.0089 -14.0083 -7.3398 -7.3232 -5.4160 -5.4055 -5.3737 -5.3604 -1.8649 -1.8244 -1.2086 -1.1935 -1.0278 -1.0144 -0.6280 -0.5982 2.6599 2.6717 3.1385 3.1514 3.2688 3.2736 3.4899 3.5111 4.7362 4.7387 10.2113 10.2258 11.2264 11.2482 11.3599 11.3913 11.9924 12.0053 k = 0.3047-0.1178-0.4285 ( 3043 PWs) bands (ev): -20.6858 -20.6858 -17.6302 -17.6299 -14.0767 -14.0742 -14.0100 -14.0094 -7.3418 -7.3221 -5.4136 -5.4087 -5.3776 -5.3611 -1.8653 -1.8275 -1.2081 -1.1940 -1.0336 -1.0186 -0.6220 -0.5914 2.6741 2.6874 3.1351 3.1462 3.2693 3.2743 3.4929 3.5127 4.7385 4.7413 10.2013 10.2150 11.2598 11.2699 11.3520 11.3925 12.0169 12.0398 k = 0.3129-0.1210-0.4401 ( 3043 PWs) bands (ev): -20.6847 -20.6847 -17.6299 -17.6296 -14.0795 -14.0768 -14.0113 -14.0105 -7.3435 -7.3210 -5.4118 -5.4115 -5.3813 -5.3605 -1.8680 -1.8325 -1.2072 -1.1945 -1.0383 -1.0218 -0.6173 -0.5860 2.6903 2.7050 3.1320 3.1417 3.2696 3.2751 3.4948 3.5131 4.7426 4.7455 10.1900 10.2027 11.2763 11.2922 11.3443 11.4032 12.0416 12.0757 k = 0.3211-0.1242-0.4517 ( 3041 PWs) bands (ev): -20.6837 -20.6837 -17.6294 -17.6291 -14.0822 -14.0793 -14.0127 -14.0118 -7.3450 -7.3199 -5.4142 -5.4103 -5.3849 -5.3588 -1.8730 -1.8394 -1.2059 -1.1949 -1.0418 -1.0243 -0.6139 -0.5820 2.7080 2.7242 3.1292 3.1378 3.2696 3.2760 3.4957 3.5123 4.7484 4.7515 10.1775 10.1890 11.2756 11.3119 11.3429 11.4219 12.0652 12.1122 k = 0.3294-0.1273-0.4633 ( 3033 PWs) bands (ev): -20.6827 -20.6827 -17.6288 -17.6285 -14.0847 -14.0816 -14.0143 -14.0132 -7.3461 -7.3187 -5.4166 -5.4094 -5.3883 -5.3562 -1.8802 -1.8479 -1.2042 -1.1948 -1.0442 -1.0260 -0.6118 -0.5794 2.7268 2.7445 3.1268 3.1348 3.2696 3.2771 3.4955 3.5102 4.7558 4.7591 10.1638 10.1741 11.2683 11.3086 11.3620 11.4452 12.0859 12.1484 k = 0.3376-0.1305-0.4749 ( 3029 PWs) bands (ev): -20.6818 -20.6818 -17.6280 -17.6277 -14.0870 -14.0838 -14.0159 -14.0147 -7.3470 -7.3177 -5.4189 -5.4085 -5.3913 -5.3528 -1.8895 -1.8580 -1.2020 -1.1939 -1.0457 -1.0270 -0.6109 -0.5782 2.7465 2.7655 3.1249 3.1328 3.2697 3.2785 3.4944 3.5069 4.7646 4.7680 10.1490 10.1581 11.2571 11.2954 11.3890 11.4709 12.1016 12.1826 k = 0.3458-0.1337-0.4865 ( 3033 PWs) bands (ev): -20.6810 -20.6810 -17.6272 -17.6269 -14.0893 -14.0858 -14.0177 -14.0164 -7.3476 -7.3166 -5.4213 -5.4076 -5.3940 -5.3489 -1.9006 -1.8697 -1.1996 -1.1917 -1.0462 -1.0276 -0.6113 -0.5784 2.7665 2.7867 3.1236 3.1319 3.2699 3.2804 3.4923 3.5025 4.7748 4.7783 10.1332 10.1412 11.2430 11.2789 11.4178 11.4982 12.1108 12.1940 k = 0.3541-0.1369-0.4980 ( 3033 PWs) bands (ev): -20.6803 -20.6803 -17.6262 -17.6259 -14.0913 -14.0877 -14.0196 -14.0181 -7.3479 -7.3157 -5.4236 -5.4067 -5.3961 -5.3447 -1.9134 -1.8827 -1.1969 -1.1881 -1.0461 -1.0277 -0.6130 -0.5800 2.7864 2.8076 3.1230 3.1321 3.2705 3.2829 3.4894 3.4970 4.7861 4.7897 10.1168 10.1236 11.2265 11.2601 11.4477 11.5271 12.1144 12.1839 k = 0.3623-0.1401-0.5096 ( 3033 PWs) bands (ev): -20.6797 -20.6797 -17.6252 -17.6249 -14.0932 -14.0894 -14.0216 -14.0200 -7.3479 -7.3148 -5.4260 -5.4061 -5.3973 -5.3404 -1.9274 -1.8968 -1.1935 -1.1832 -1.0453 -1.0274 -0.6158 -0.5829 2.8060 2.8279 3.1232 3.1332 3.2714 3.2862 3.4857 3.4907 4.7984 4.8020 10.0997 10.1055 11.2079 11.2393 11.4790 11.5575 12.1150 12.1756 k = 0.3705-0.1433-0.5212 ( 3035 PWs) bands (ev): -20.6791 -20.6791 -17.6241 -17.6238 -14.0948 -14.0910 -14.0237 -14.0219 -7.3476 -7.3141 -5.4283 -5.4066 -5.3969 -5.3361 -1.9424 -1.9120 -1.1893 -1.1772 -1.0441 -1.0269 -0.6198 -0.5870 2.8248 2.8470 3.1244 3.1353 3.2727 3.2903 3.4809 3.4839 4.8116 4.8152 10.0822 10.0870 11.1874 11.2167 11.5116 11.5895 12.1148 12.1696 k = 0.3788-0.1465-0.5328 ( 3037 PWs) bands (ev): -20.6786 -20.6786 -17.6229 -17.6227 -14.0963 -14.0924 -14.0258 -14.0240 -7.3471 -7.3135 -5.4305 -5.4080 -5.3949 -5.3320 -1.9580 -1.9279 -1.1842 -1.1702 -1.0425 -1.0262 -0.6248 -0.5924 2.8425 2.8647 3.1265 3.1383 3.2745 3.2953 3.4740 3.4782 4.8254 4.8289 10.0646 10.0685 11.1654 11.1927 11.5458 11.6233 12.1152 12.1659 k = 0.3870-0.1496-0.5444 ( 3030 PWs) bands (ev): -20.6782 -20.6782 -17.6218 -17.6215 -14.0975 -14.0936 -14.0280 -14.0260 -7.3464 -7.3130 -5.4325 -5.4099 -5.3918 -5.3281 -1.9740 -1.9443 -1.1782 -1.1626 -1.0406 -1.0254 -0.6307 -0.5988 2.8590 2.8808 3.1296 3.1421 3.2767 3.3013 3.4655 3.4732 4.8396 4.8431 10.0470 10.0500 11.1422 11.1674 11.5814 11.6589 12.1168 12.1645 k = 0.3952-0.1528-0.5560 ( 3028 PWs) bands (ev): -20.6778 -20.6778 -17.6206 -17.6203 -14.0986 -14.0946 -14.0302 -14.0282 -7.3455 -7.3128 -5.4343 -5.4120 -5.3881 -5.3246 -1.9900 -1.9610 -1.1712 -1.1543 -1.0385 -1.0245 -0.6375 -0.6062 2.8740 2.8949 3.1334 3.1465 3.2791 3.3081 3.4565 3.4685 4.8542 4.8575 10.0296 10.0319 11.1182 11.1415 11.6186 11.6962 12.1198 12.1651 k = 0.6048 0.1899-0.2947 ( 3028 PWs) bands (ev): -20.6778 -20.6778 -17.6206 -17.6203 -14.0986 -14.0946 -14.0302 -14.0282 -7.3455 -7.3128 -5.4343 -5.4120 -5.3881 -5.3246 -1.9900 -1.9610 -1.1712 -1.1543 -1.0385 -1.0245 -0.6375 -0.6062 2.8740 2.8949 3.1334 3.1465 3.2791 3.3081 3.4565 3.4685 4.8542 4.8575 10.0296 10.0319 11.1182 11.1415 11.6186 11.6962 12.1198 12.1651 k = 0.5967 0.2017-0.2947 ( 3032 PWs) bands (ev): -20.6775 -20.6775 -17.6194 -17.6192 -14.0995 -14.0955 -14.0323 -14.0303 -7.3443 -7.3126 -5.4358 -5.4142 -5.3840 -5.3215 -2.0054 -1.9774 -1.1636 -1.1457 -1.0362 -1.0234 -0.6448 -0.6143 2.8873 2.9070 3.1378 3.1514 3.2814 3.3152 3.4476 3.4642 4.8684 4.8717 10.0130 10.0147 11.0943 11.1158 11.6562 11.7343 12.1239 12.1672 k = 0.5886 0.2134-0.2947 ( 3034 PWs) bands (ev): -20.6772 -20.6772 -17.6183 -17.6181 -14.1001 -14.0962 -14.0345 -14.0324 -7.3430 -7.3127 -5.4371 -5.4163 -5.3795 -5.3189 -2.0203 -1.9935 -1.1555 -1.1370 -1.0337 -1.0223 -0.6527 -0.6231 2.8991 2.9174 3.1427 3.1568 3.2835 3.3224 3.4390 3.4604 4.8826 4.8856 9.9970 9.9982 11.0706 11.0902 11.6950 11.7737 12.1291 12.1706 k = 0.5806 0.2252-0.2947 ( 3034 PWs) bands (ev): -20.6770 -20.6770 -17.6172 -17.6170 -14.1006 -14.0968 -14.0366 -14.0345 -7.3416 -7.3129 -5.4382 -5.4184 -5.3747 -5.3168 -2.0346 -2.0093 -1.1468 -1.1281 -1.0311 -1.0211 -0.6609 -0.6325 2.9096 2.9261 3.1481 3.1627 3.2848 3.3287 3.4314 3.4574 4.8964 4.8992 9.9818 9.9825 11.0474 11.0652 11.7347 11.8143 12.1350 12.1752 k = 0.5725 0.2370-0.2947 ( 3042 PWs) bands (ev): -20.6768 -20.6768 -17.6162 -17.6160 -14.1009 -14.0973 -14.0386 -14.0365 -7.3400 -7.3133 -5.4390 -5.4205 -5.3697 -5.3152 -2.0479 -2.0243 -1.1380 -1.1195 -1.0284 -1.0197 -0.6694 -0.6423 2.9187 2.9334 3.1539 3.1690 3.2852 3.3332 3.4257 3.4554 4.9096 4.9122 9.9674 9.9679 11.0252 11.0412 11.7749 11.8556 12.1413 12.1808 k = 0.5645 0.2487-0.2947 ( 3034 PWs) bands (ev): -20.6766 -20.6766 -17.6152 -17.6151 -14.1011 -14.0977 -14.0405 -14.0385 -7.3383 -7.3138 -5.4396 -5.4225 -5.3645 -5.3142 -2.0601 -2.0385 -1.1291 -1.1113 -1.0255 -1.0181 -0.6778 -0.6523 2.9265 2.9394 3.1601 3.1757 3.2845 3.3348 3.4227 3.4542 4.9221 4.9245 9.9541 9.9544 11.0043 11.0186 11.8153 11.8970 12.1480 12.1874 k = 0.5564 0.2605-0.2947 ( 3032 PWs) bands (ev): -20.6765 -20.6765 -17.6144 -17.6142 -14.1012 -14.0980 -14.0423 -14.0403 -7.3366 -7.3145 -5.4399 -5.4245 -5.3593 -5.3138 -2.0711 -2.0517 -1.1204 -1.1037 -1.0226 -1.0163 -0.6859 -0.6624 2.9332 2.9443 3.1666 3.1828 3.2824 3.3328 3.4230 3.4540 4.9337 4.9358 9.9420 9.9422 10.9852 10.9977 11.8554 11.9378 12.1550 12.1951 k = 0.5483 0.2722-0.2947 ( 3032 PWs) bands (ev): -20.6764 -20.6764 -17.6136 -17.6134 -14.1011 -14.0982 -14.0439 -14.0421 -7.3347 -7.3154 -5.4400 -5.4265 -5.3541 -5.3139 -2.0807 -2.0636 -1.1121 -1.0970 -1.0196 -1.0142 -0.6935 -0.6722 2.9389 2.9482 3.1734 3.1902 3.2791 3.3273 3.4260 3.4545 4.9442 4.9460 9.9312 9.9314 10.9681 10.9788 11.8945 11.9767 12.1627 12.2039 k = 0.5403 0.2840-0.2947 ( 3030 PWs) bands (ev): -20.6763 -20.6763 -17.6129 -17.6127 -14.1009 -14.0984 -14.0452 -14.0436 -7.3329 -7.3164 -5.4398 -5.4283 -5.3489 -5.3146 -2.0887 -2.0743 -1.1045 -1.0914 -1.0167 -1.0120 -0.7003 -0.6817 2.9436 2.9512 3.1805 3.1977 3.2750 3.3194 3.4308 3.4553 4.9534 4.9549 9.9218 9.9221 10.9532 10.9622 11.9319 12.0119 12.1722 12.2141 k = 0.5322 0.2957-0.2947 ( 3030 PWs) bands (ev): -20.6762 -20.6762 -17.6123 -17.6122 -14.1007 -14.0985 -14.0464 -14.0450 -7.3310 -7.3176 -5.4395 -5.4301 -5.3439 -5.3159 -2.0952 -2.0834 -1.0978 -1.0869 -1.0139 -1.0098 -0.7060 -0.6904 2.9475 2.9534 3.1878 3.2051 3.2705 3.3100 3.4363 3.4561 4.9612 4.9624 9.9141 9.9143 10.9410 10.9481 11.9667 12.0405 12.1849 12.2258 k = 0.5242 0.3075-0.2947 ( 3024 PWs) bands (ev): -20.6762 -20.6762 -17.6118 -17.6117 -14.1003 -14.0987 -14.0473 -14.0462 -7.3291 -7.3190 -5.4389 -5.4317 -5.3391 -5.3178 -2.0999 -2.0910 -1.0922 -1.0838 -1.0113 -1.0079 -0.7103 -0.6981 2.9505 2.9549 3.1951 3.2116 3.2667 3.2998 3.4418 3.4566 4.9674 4.9683 9.9080 9.9082 10.9314 10.9368 11.9979 12.0600 12.2023 12.2390 k = 0.5161 0.3192-0.2947 ( 3018 PWs) bands (ev): -20.6762 -20.6762 -17.6115 -17.6114 -14.1000 -14.0989 -14.0478 -14.0471 -7.3272 -7.3204 -5.4381 -5.4333 -5.3346 -5.3202 -2.1029 -2.0969 -1.0877 -1.0820 -1.0090 -1.0065 -0.7128 -0.7045 2.9529 2.9557 3.2023 3.2161 3.2647 3.2896 3.4467 3.4565 4.9720 4.9726 9.9036 9.9037 10.9247 10.9283 12.0245 12.0691 12.2233 12.2527 k = 0.5081 0.3310-0.2947 ( 3020 PWs) bands (ev): -20.6761 -20.6761 -17.6113 -17.6112 -14.0997 -14.0992 -14.0481 -14.0477 -7.3254 -7.3220 -5.4371 -5.4347 -5.3304 -5.3231 -2.1041 -2.1011 -1.0844 -1.0815 -1.0072 -1.0059 -0.7136 -0.7093 2.9545 2.9559 3.2089 3.2170 3.2664 3.2800 3.4507 3.4556 4.9748 4.9751 9.9009 9.9010 10.9210 10.9228 12.0457 12.0688 12.2442 12.2624 k = 0.5000 0.3427-0.2947 ( 3016 PWs) bands (ev): -20.6761 -20.6761 -17.6112 -17.6112 -14.0994 -14.0994 -14.0481 -14.0481 -7.3237 -7.3237 -5.4360 -5.4360 -5.3265 -5.3265 -2.1035 -2.1035 -1.0823 -1.0823 -1.0062 -1.0062 -0.7124 -0.7124 2.9555 2.9555 3.2142 3.2142 3.2718 3.2718 3.4536 3.4536 4.9758 4.9758 9.9001 9.9001 10.9204 10.9204 12.0607 12.0607 12.2595 12.2595 k = 0.5000 0.3427-0.2947 ( 3016 PWs) bands (ev): -20.6761 -20.6761 -17.6112 -17.6112 -14.0994 -14.0994 -14.0481 -14.0481 -7.3237 -7.3237 -5.4360 -5.4360 -5.3265 -5.3265 -2.1035 -2.1035 -1.0823 -1.0823 -1.0062 -1.0062 -0.7124 -0.7124 2.9555 2.9555 3.2142 3.2142 3.2718 3.2718 3.4536 3.4536 4.9758 4.9758 9.9001 9.9001 10.9204 10.9204 12.0607 12.0607 12.2595 12.2595 k = 0.5052 0.3463-0.2816 ( 3020 PWs) bands (ev): -20.6761 -20.6761 -17.6113 -17.6112 -14.0994 -14.0993 -14.0480 -14.0480 -7.3256 -7.3221 -5.4387 -5.4337 -5.3275 -5.3266 -2.1033 -2.1023 -1.0835 -1.0820 -1.0064 -1.0056 -0.7121 -0.7121 2.9547 2.9562 3.2142 3.2155 3.2713 3.2715 3.4537 3.4543 4.9761 4.9762 9.9002 9.9006 10.9181 10.9219 12.0578 12.0619 12.2559 12.2611 k = 0.5105 0.3499-0.2686 ( 3023 PWs) bands (ev): -20.6760 -20.6760 -17.6115 -17.6114 -14.0993 -14.0990 -14.0479 -14.0479 -7.3279 -7.3209 -5.4419 -5.4319 -5.3294 -5.3276 -2.1018 -2.0999 -1.0853 -1.0827 -1.0064 -1.0044 -0.7112 -0.7111 2.9538 2.9566 3.2154 3.2181 3.2701 3.2705 3.4544 3.4556 4.9769 4.9770 9.9010 9.9017 10.9150 10.9225 12.0531 12.0614 12.2504 12.2604 k = 0.5157 0.3535-0.2555 ( 3031 PWs) bands (ev): -20.6759 -20.6759 -17.6118 -17.6117 -14.0991 -14.0986 -14.0476 -14.0476 -7.3305 -7.3201 -5.4455 -5.4305 -5.3323 -5.3295 -2.0991 -2.0963 -1.0877 -1.0846 -1.0062 -1.0026 -0.7097 -0.7095 2.9527 2.9570 3.2177 3.2216 3.2683 3.2688 3.4557 3.4575 4.9783 4.9785 9.9024 9.9034 10.9111 10.9222 12.0465 12.0592 12.2433 12.2574 k = 0.5210 0.3571-0.2425 ( 3027 PWs) bands (ev): -20.6756 -20.6756 -17.6122 -17.6121 -14.0987 -14.0981 -14.0472 -14.0472 -7.3335 -7.3197 -5.4495 -5.4294 -5.3363 -5.3323 -2.0951 -2.0915 -1.0907 -1.0878 -1.0059 -0.9998 -0.7075 -0.7073 2.9515 2.9574 3.2207 3.2257 3.2660 3.2667 3.4577 3.4600 4.9803 4.9805 9.9044 9.9058 10.9067 10.9210 12.0378 12.0552 12.2346 12.2519 k = 0.5262 0.3607-0.2294 ( 3033 PWs) bands (ev): -20.6754 -20.6754 -17.6127 -17.6126 -14.0982 -14.0974 -14.0467 -14.0467 -7.3368 -7.3197 -5.4541 -5.4288 -5.3411 -5.3359 -2.0900 -2.0856 -1.0943 -1.0924 -1.0052 -0.9961 -0.7047 -0.7046 2.9505 2.9580 3.2240 3.2299 3.2639 3.2649 3.4603 3.4630 4.9828 4.9831 9.9070 9.9087 10.9017 10.9190 12.0271 12.0493 12.2243 12.2440 k = 0.5314 0.3643-0.2163 ( 3033 PWs) bands (ev): -20.6751 -20.6751 -17.6133 -17.6132 -14.0975 -14.0967 -14.0461 -14.0461 -7.3404 -7.3200 -5.4591 -5.4286 -5.3469 -5.3402 -2.0838 -2.0787 -1.0987 -1.0985 -1.0042 -0.9913 -0.7015 -0.7013 2.9496 2.9588 3.2267 3.2327 3.2627 3.2644 3.4633 3.4665 4.9859 4.9863 9.9101 9.9122 10.8963 10.9161 12.0145 12.0416 12.2125 12.2338 k = 0.5367 0.3679-0.2033 ( 3035 PWs) bands (ev): -20.6747 -20.6747 -17.6141 -17.6139 -14.0967 -14.0957 -14.0454 -14.0454 -7.3442 -7.3207 -5.4645 -5.4287 -5.3534 -5.3451 -2.0765 -2.0708 -1.1060 -1.1038 -1.0026 -0.9855 -0.6977 -0.6975 2.9491 2.9600 3.2275 3.2330 3.2635 3.2665 3.4668 3.4703 4.9895 4.9899 9.9136 9.9162 10.8905 10.9126 12.0003 12.0320 12.1992 12.2216 k = 0.5419 0.3715-0.1902 ( 3031 PWs) bands (ev): -20.6743 -20.6743 -17.6149 -17.6147 -14.0958 -14.0947 -14.0446 -14.0446 -7.3483 -7.3218 -5.4705 -5.4292 -5.3607 -5.3505 -2.0684 -2.0622 -1.1148 -1.1097 -1.0004 -0.9787 -0.6934 -0.6932 2.9490 2.9618 3.2257 3.2302 3.2668 3.2714 3.4706 3.4745 4.9937 4.9942 9.9175 9.9206 10.8847 10.9086 11.9847 12.0209 12.1844 12.2074 k = 0.5471 0.3751-0.1771 ( 3031 PWs) bands (ev): -20.6739 -20.6738 -17.6158 -17.6156 -14.0948 -14.0936 -14.0437 -14.0437 -7.3527 -7.3232 -5.4769 -5.4301 -5.3686 -5.3563 -2.0595 -2.0530 -1.1247 -1.1165 -0.9975 -0.9710 -0.6887 -0.6886 2.9495 2.9643 3.2215 3.2252 3.2725 3.2783 3.4748 3.4789 4.9983 4.9989 9.9218 9.9253 10.8789 10.9041 11.9684 12.0084 12.1683 12.1916 k = 0.5524 0.3787-0.1641 ( 3033 PWs) bands (ev): -20.6734 -20.6734 -17.6168 -17.6166 -14.0937 -14.0923 -14.0428 -14.0427 -7.3572 -7.3249 -5.4838 -5.4315 -5.3769 -5.3624 -2.0499 -2.0433 -1.1358 -1.1242 -0.9937 -0.9625 -0.6837 -0.6837 2.9507 2.9674 3.2158 3.2188 3.2795 3.2861 3.4792 3.4836 5.0035 5.0041 9.9262 9.9302 10.8734 10.8994 11.9516 11.9949 12.1509 12.1743 k = 0.5576 0.3822-0.1510 ( 3035 PWs) bands (ev): -20.6729 -20.6729 -17.6178 -17.6176 -14.0924 -14.0910 -14.0417 -14.0417 -7.3619 -7.3270 -5.4911 -5.4333 -5.3856 -5.3687 -2.0398 -2.0332 -1.1478 -1.1327 -0.9891 -0.9533 -0.6784 -0.6783 2.9526 2.9714 3.2089 3.2115 3.2873 3.2944 3.4839 3.4884 5.0092 5.0099 9.9308 9.9353 10.8683 10.8946 11.9347 11.9806 12.1324 12.1557 k = 0.5629 0.3858-0.1380 ( 3033 PWs) bands (ev): -20.6724 -20.6724 -17.6189 -17.6187 -14.0911 -14.0895 -14.0406 -14.0405 -7.3666 -7.3293 -5.4988 -5.4359 -5.3942 -5.3751 -2.0293 -2.0228 -1.1606 -1.1421 -0.9836 -0.9434 -0.6730 -0.6727 2.9554 2.9763 3.2014 3.2035 3.2954 3.3027 3.4887 3.4934 5.0154 5.0161 9.9353 9.9404 10.8638 10.8901 11.9181 11.9659 12.1131 12.1361 k = 0.5681 0.3894-0.1249 ( 3034 PWs) bands (ev): -20.6719 -20.6719 -17.6201 -17.6198 -14.0896 -14.0879 -14.0394 -14.0394 -7.3715 -7.3318 -5.5068 -5.4393 -5.4024 -5.3815 -2.0186 -2.0124 -1.1741 -1.1522 -0.9773 -0.9329 -0.6674 -0.6670 2.9590 2.9821 3.1932 3.1950 3.3036 3.3109 3.4937 3.4984 5.0220 5.0228 9.9397 9.9453 10.8602 10.8861 11.9020 11.9510 12.0930 12.1156 k = 0.5733 0.3930-0.1118 ( 3034 PWs) bands (ev): -20.6713 -20.6713 -17.6212 -17.6210 -14.0880 -14.0863 -14.0382 -14.0381 -7.3764 -7.3346 -5.5152 -5.4440 -5.4099 -5.3877 -2.0077 -2.0021 -1.1882 -1.1630 -0.9701 -0.9219 -0.6618 -0.6612 2.9634 2.9887 3.1846 3.1860 3.3117 3.3187 3.4988 3.5035 5.0291 5.0299 9.9438 9.9500 10.8577 10.8828 11.8865 11.9362 12.0723 12.0943 k = 0.5786 0.3966-0.0988 ( 3028 PWs) bands (ev): -20.6708 -20.6708 -17.6224 -17.6222 -14.0864 -14.0845 -14.0369 -14.0368 -7.3814 -7.3376 -5.5239 -5.4502 -5.4161 -5.3938 -1.9969 -1.9920 -1.2028 -1.1743 -0.9622 -0.9105 -0.6561 -0.6553 2.9688 2.9964 3.1757 3.1768 3.3195 3.3261 3.5040 3.5087 5.0366 5.0374 9.9475 9.9542 10.8565 10.8805 11.8719 11.9217 12.0512 12.0725 k = 0.5838 0.4002-0.0857 ( 3030 PWs) bands (ev): -20.6704 -20.6703 -17.6236 -17.6234 -14.0846 -14.0827 -14.0355 -14.0355 -7.3863 -7.3407 -5.5327 -5.4579 -5.4210 -5.3997 -1.9862 -1.9822 -1.2178 -1.1861 -0.9535 -0.8987 -0.6505 -0.6494 2.9750 3.0049 3.1666 3.1672 3.3270 3.3328 3.5092 3.5139 5.0445 5.0453 9.9506 9.9577 10.8567 10.8794 11.8581 11.9077 12.0298 12.0503 k = 0.5890 0.4038-0.0726 ( 3028 PWs) bands (ev): -20.6699 -20.6699 -17.6248 -17.6246 -14.0828 -14.0808 -14.0341 -14.0341 -7.3912 -7.3440 -5.5417 -5.4668 -5.4247 -5.4054 -1.9757 -1.9728 -1.2329 -1.1983 -0.9441 -0.8867 -0.6450 -0.6437 2.9821 3.0143 3.1572 3.1575 3.3339 3.3389 3.5145 3.5191 5.0527 5.0537 9.9530 9.9606 10.8584 10.8796 11.8454 11.8942 12.0083 12.0279 k = 0.5943 0.4074-0.0596 ( 3024 PWs) bands (ev): -20.6695 -20.6695 -17.6260 -17.6257 -14.0809 -14.0788 -14.0327 -14.0327 -7.3959 -7.3473 -5.5507 -5.4763 -5.4277 -5.4107 -1.9657 -1.9640 -1.2482 -1.2107 -0.9342 -0.8745 -0.6398 -0.6382 2.9899 3.0245 3.1475 3.1478 3.3403 3.3443 3.5198 3.5243 5.0614 5.0623 9.9545 9.9625 10.8619 10.8815 11.8336 11.8814 11.9869 12.0053 k = 0.5995 0.4110-0.0465 ( 3030 PWs) bands (ev): -20.6691 -20.6691 -17.6272 -17.6269 -14.0789 -14.0768 -14.0313 -14.0312 -7.4006 -7.3508 -5.5596 -5.4863 -5.4301 -5.4156 -1.9563 -1.9559 -1.2633 -1.2232 -0.9238 -0.8622 -0.6348 -0.6329 2.9984 3.0355 3.1375 3.1383 3.3461 3.3489 3.5251 3.5294 5.0703 5.0713 9.9551 9.9633 10.8670 10.8851 11.8228 11.8693 11.9655 11.9828 k = 0.6048 0.4146-0.0335 ( 3032 PWs) bands (ev): -20.6688 -20.6688 -17.6283 -17.6280 -14.0768 -14.0747 -14.0298 -14.0298 -7.4050 -7.3542 -5.5684 -5.4963 -5.4322 -5.4202 -1.9485 -1.9475 -1.2783 -1.2357 -0.9129 -0.8499 -0.6302 -0.6280 3.0074 3.0470 3.1274 3.1288 3.3514 3.3528 3.5304 3.5345 5.0796 5.0806 9.9546 9.9630 10.8740 10.8904 11.8131 11.8580 11.9444 11.9606 k = 0.6048 0.4146-0.0335 ( 3032 PWs) bands (ev): -20.6688 -20.6688 -17.6283 -17.6280 -14.0768 -14.0747 -14.0298 -14.0298 -7.4050 -7.3542 -5.5684 -5.4963 -5.4322 -5.4202 -1.9485 -1.9475 -1.2783 -1.2357 -0.9129 -0.8499 -0.6302 -0.6280 3.0074 3.0470 3.1274 3.1288 3.3514 3.3528 3.5304 3.5345 5.0796 5.0806 9.9546 9.9630 10.8740 10.8904 11.8131 11.8580 11.9444 11.9606 k = 0.6000 0.4113-0.0201 ( 3026 PWs) bands (ev): -20.6682 -20.6682 -17.6293 -17.6290 -14.0740 -14.0719 -14.0290 -14.0290 -7.4102 -7.3591 -5.5784 -5.5065 -5.4387 -5.4275 -1.9455 -1.9418 -1.2961 -1.2502 -0.8967 -0.8337 -0.6268 -0.6243 3.0249 3.0690 3.1244 3.1269 3.3515 3.3543 3.5346 3.5384 5.0985 5.0995 9.9491 9.9573 10.8869 10.9019 11.8123 11.8535 11.9143 11.9306 k = 0.5952 0.4080-0.0067 ( 3022 PWs) bands (ev): -20.6677 -20.6677 -17.6303 -17.6300 -14.0709 -14.0688 -14.0281 -14.0281 -7.4152 -7.3643 -5.5884 -5.5172 -5.4450 -5.4347 -1.9429 -1.9363 -1.3137 -1.2651 -0.8795 -0.8172 -0.6236 -0.6207 3.0408 3.0895 3.1216 3.1257 3.3513 3.3583 3.5386 3.5421 5.1177 5.1187 9.9428 9.9507 10.9021 10.9158 11.8086 11.8439 11.8862 11.9046 k = 0.5905 0.4048 0.0067 ( 3026 PWs) bands (ev): -20.6673 -20.6673 -17.6314 -17.6311 -14.0676 -14.0656 -14.0273 -14.0272 -7.4202 -7.3697 -5.5983 -5.5283 -5.4512 -5.4418 -1.9406 -1.9308 -1.3311 -1.2800 -0.8615 -0.8004 -0.6206 -0.6173 3.0545 3.1073 3.1196 3.1252 3.3530 3.3637 3.5423 3.5454 5.1371 5.1381 9.9358 9.9434 10.9194 10.9319 11.7991 11.8260 11.8628 11.8857 k = 0.5857 0.4015 0.0201 ( 3020 PWs) bands (ev): -20.6669 -20.6669 -17.6325 -17.6322 -14.0641 -14.0622 -14.0264 -14.0263 -7.4250 -7.3753 -5.6080 -5.5398 -5.4571 -5.4487 -1.9387 -1.9256 -1.3479 -1.2947 -0.8431 -0.7835 -0.6177 -0.6140 3.0656 3.1153 3.1249 3.1255 3.3569 3.3708 3.5457 3.5485 5.1564 5.1574 9.9283 9.9354 10.9386 10.9500 11.7811 11.8003 11.8466 11.8734 k = 0.5809 0.3982 0.0335 ( 3016 PWs) bands (ev): -20.6665 -20.6665 -17.6336 -17.6333 -14.0605 -14.0587 -14.0255 -14.0255 -7.4297 -7.3810 -5.6175 -5.5515 -5.4628 -5.4554 -1.9370 -1.9208 -1.3641 -1.3092 -0.8244 -0.7667 -0.6150 -0.6109 3.0738 3.1137 3.1265 3.1365 3.3635 3.3797 3.5489 3.5514 5.1757 5.1766 9.9204 9.9269 10.9595 10.9700 11.7565 11.7709 11.8359 11.8635 k = 0.5762 0.3950 0.0469 ( 3018 PWs) bands (ev): -20.6662 -20.6662 -17.6347 -17.6344 -14.0568 -14.0550 -14.0246 -14.0246 -7.4341 -7.3867 -5.6268 -5.5633 -5.4683 -5.4618 -1.9357 -1.9165 -1.3793 -1.3232 -0.8057 -0.7502 -0.6123 -0.6079 3.0794 3.1119 3.1279 3.1450 3.3731 3.3905 3.5518 3.5541 5.1946 5.1956 9.9122 9.9181 10.9820 10.9916 11.7289 11.7405 11.8270 11.8535 k = 0.5714 0.3917 0.0603 ( 3016 PWs) bands (ev): -20.6659 -20.6659 -17.6358 -17.6355 -14.0531 -14.0514 -14.0238 -14.0237 -7.4384 -7.3926 -5.6358 -5.5751 -5.4735 -5.4680 -1.9347 -1.9127 -1.3936 -1.3366 -0.7871 -0.7341 -0.6097 -0.6049 3.0829 3.1101 3.1293 3.1502 3.3853 3.4029 3.5546 3.5565 5.2132 5.2141 9.9038 9.9090 11.0059 11.0148 11.7006 11.7103 11.8175 11.8423 k = 0.5667 0.3884 0.0737 ( 3020 PWs) bands (ev): -20.6656 -20.6656 -17.6368 -17.6365 -14.0494 -14.0477 -14.0229 -14.0229 -7.4424 -7.3984 -5.6445 -5.5869 -5.4784 -5.4738 -1.9340 -1.9095 -1.4066 -1.3494 -0.7690 -0.7185 -0.6071 -0.6019 3.0848 3.1084 3.1303 3.1523 3.3998 3.4168 3.5572 3.5588 5.2313 5.2322 9.8953 9.8999 11.0310 11.0394 11.6727 11.6808 11.8065 11.8294 k = 0.5619 0.3852 0.0871 ( 3024 PWs) bands (ev): -20.6653 -20.6653 -17.6379 -17.6376 -14.0456 -14.0441 -14.0221 -14.0221 -7.4461 -7.4043 -5.6527 -5.5985 -5.4830 -5.4792 -1.9336 -1.9072 -1.4183 -1.3614 -0.7514 -0.7038 -0.6045 -0.5990 3.0856 3.1068 3.1306 3.1519 3.4158 3.4316 3.5596 3.5610 5.2488 5.2496 9.8868 9.8907 11.0574 11.0652 11.6457 11.6526 11.7937 11.8145 k = 0.5571 0.3819 0.1005 ( 3024 PWs) bands (ev): -20.6651 -20.6651 -17.6389 -17.6386 -14.0420 -14.0405 -14.0214 -14.0213 -7.4496 -7.4100 -5.6605 -5.6098 -5.4873 -5.4843 -1.9334 -1.9056 -1.4286 -1.3726 -0.7346 -0.6900 -0.6018 -0.5961 3.0858 3.1054 3.1301 3.1496 3.4327 3.4469 3.5619 3.5630 5.2655 5.2663 9.8784 9.8817 11.0848 11.0922 11.6200 11.6257 11.7789 11.7978 k = 0.5524 0.3787 0.1139 ( 3017 PWs) bands (ev): -20.6649 -20.6649 -17.6399 -17.6396 -14.0384 -14.0371 -14.0206 -14.0206 -7.4527 -7.4157 -5.6677 -5.6208 -5.4913 -5.4890 -1.9333 -1.9047 -1.4374 -1.3831 -0.7188 -0.6774 -0.5988 -0.5931 3.0856 3.1040 3.1291 3.1461 3.4498 3.4624 3.5642 3.5650 5.2813 5.2821 9.8702 9.8730 11.1131 11.1201 11.5959 11.6005 11.7620 11.7792 k = 0.5476 0.3754 0.1273 ( 3011 PWs) bands (ev): -20.6648 -20.6648 -17.6408 -17.6405 -14.0350 -14.0338 -14.0199 -14.0199 -7.4555 -7.4212 -5.6743 -5.6314 -5.4950 -5.4932 -1.9334 -1.9047 -1.4447 -1.3928 -0.7040 -0.6661 -0.5955 -0.5900 3.0852 3.1027 3.1275 3.1418 3.4665 3.4775 3.5664 3.5669 5.2962 5.2969 9.8623 9.8645 11.1422 11.1489 11.5735 11.5771 11.7432 11.7590 k = 0.5429 0.3721 0.1407 ( 3015 PWs) bands (ev): -20.6646 -20.6646 -17.6416 -17.6414 -14.0318 -14.0307 -14.0193 -14.0192 -7.4579 -7.4265 -5.6803 -5.6414 -5.4984 -5.4971 -1.9335 -1.9054 -1.4506 -1.4017 -0.6905 -0.6563 -0.5919 -0.5868 3.0846 3.1013 3.1256 3.1371 3.4823 3.4919 3.5687 3.5690 5.3100 5.3106 9.8548 9.8565 11.1719 11.1783 11.5530 11.5556 11.7227 11.7371 k = 0.5381 0.3689 0.1541 ( 3017 PWs) bands (ev): -20.6645 -20.6645 -17.6424 -17.6422 -14.0288 -14.0278 -14.0187 -14.0186 -7.4599 -7.4316 -5.6856 -5.6508 -5.5015 -5.5005 -1.9336 -1.9068 -1.4551 -1.4098 -0.6784 -0.6482 -0.5880 -0.5835 3.0840 3.0999 3.1236 3.1323 3.4969 3.5051 3.5710 3.5711 5.3226 5.3232 9.8477 9.8491 11.2022 11.2083 11.5345 11.5361 11.7005 11.7139 k = 0.5333 0.3656 0.1675 ( 3016 PWs) bands (ev): -20.6644 -20.6644 -17.6431 -17.6429 -14.0261 -14.0252 -14.0182 -14.0181 -7.4615 -7.4364 -5.6901 -5.6595 -5.5042 -5.5035 -1.9337 -1.9087 -1.4583 -1.4173 -0.6678 -0.6418 -0.5837 -0.5802 3.0833 3.0984 3.1216 3.1278 3.5099 3.5169 3.5735 3.5736 5.3340 5.3345 9.8412 9.8422 11.2329 11.2386 11.5183 11.5188 11.6769 11.6895 k = 0.5286 0.3623 0.1809 ( 3016 PWs) bands (ev): -20.6643 -20.6643 -17.6438 -17.6436 -14.0237 -14.0229 -14.0177 -14.0176 -7.4626 -7.4409 -5.6938 -5.6675 -5.5065 -5.5061 -1.9335 -1.9111 -1.4602 -1.4241 -0.6587 -0.6369 -0.5793 -0.5768 3.0828 3.0968 3.1196 3.1237 3.5210 3.5268 3.5763 3.5765 5.3440 5.3444 9.8354 9.8361 11.2637 11.2690 11.5036 11.5043 11.6521 11.6640 k = 0.5238 0.3591 0.1943 ( 3015 PWs) bands (ev): -20.6642 -20.6642 -17.6443 -17.6442 -14.0216 -14.0209 -14.0173 -14.0172 -7.4634 -7.4450 -5.6967 -5.6747 -5.5086 -5.5083 -1.9332 -1.9137 -1.4611 -1.4302 -0.6510 -0.6334 -0.5751 -0.5735 3.0825 3.0949 3.1179 3.1203 3.5300 3.5347 3.5793 3.5795 5.3526 5.3530 9.8302 9.8307 11.2943 11.2991 11.4909 11.4928 11.6263 11.6377 k = 0.5190 0.3558 0.2077 ( 3019 PWs) bands (ev): -20.6641 -20.6641 -17.6447 -17.6446 -14.0198 -14.0193 -14.0169 -14.0168 -7.4636 -7.4488 -5.6987 -5.6810 -5.5102 -5.5101 -1.9326 -1.9165 -1.4610 -1.4359 -0.6447 -0.6310 -0.5713 -0.5704 3.0823 3.0929 3.1164 3.1176 3.5369 3.5405 3.5826 3.5827 5.3597 5.3600 9.8259 9.8263 11.3243 11.3284 11.4807 11.4841 11.5999 11.6110 k = 0.5143 0.3525 0.2211 ( 3015 PWs) bands (ev): -20.6641 -20.6641 -17.6451 -17.6450 -14.0185 -14.0180 -14.0166 -14.0165 -7.4634 -7.4523 -5.6998 -5.6865 -5.5115 -5.5115 -1.9317 -1.9193 -1.4601 -1.4409 -0.6396 -0.6297 -0.5682 -0.5678 3.0825 3.0907 3.1152 3.1157 3.5419 3.5445 3.5857 3.5858 5.3654 5.3656 9.8225 9.8227 11.3527 11.3558 11.4734 11.4786 11.5735 11.5843 k = 0.5095 0.3493 0.2345 ( 3020 PWs) bands (ev): -20.6641 -20.6641 -17.6453 -17.6453 -14.0175 -14.0172 -14.0163 -14.0163 -7.4627 -7.4552 -5.7000 -5.6911 -5.5125 -5.5125 -1.9304 -1.9220 -1.4584 -1.4455 -0.6357 -0.6292 -0.5658 -0.5657 3.0830 3.0887 3.1143 3.1144 3.5453 3.5470 3.5883 3.5883 5.3694 5.3695 9.8200 9.8201 11.3778 11.3795 11.4700 11.4769 11.5483 11.5585 k = 0.5048 0.3460 0.2479 ( 3022 PWs) bands (ev): -20.6640 -20.6640 -17.6455 -17.6455 -14.0170 -14.0168 -14.0160 -14.0160 -7.4615 -7.4578 -5.6992 -5.6947 -5.5130 -5.5130 -1.9288 -1.9245 -1.4560 -1.4495 -0.6328 -0.6296 -0.5644 -0.5644 3.0839 3.0868 3.1137 3.1137 3.5474 3.5482 3.5900 3.5900 5.3718 5.3719 9.8185 9.8185 11.3960 11.3963 11.4719 11.4788 11.5278 11.5358 k = 0.5000 0.3427 0.2612 ( 3026 PWs) bands (ev): -20.6640 -20.6640 -17.6455 -17.6455 -14.0168 -14.0168 -14.0159 -14.0159 -7.4599 -7.4599 -5.6974 -5.6974 -5.5132 -5.5132 -1.9268 -1.9268 -1.4530 -1.4530 -0.6308 -0.6308 -0.5639 -0.5639 3.0851 3.0851 3.1135 3.1135 3.5483 3.5483 3.5906 3.5906 5.3727 5.3727 9.8180 9.8180 11.4026 11.4026 11.4779 11.4779 11.5221 11.5221 k = 0.5000-0.1933-0.1474 ( 3028 PWs) bands (ev): -20.6931 -20.6931 -17.6416 -17.6416 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9124 -0.9124 -0.6609 -0.6609 2.6145 2.6145 2.8502 2.8502 3.4416 3.4416 3.5495 3.5495 4.7355 4.7355 10.2898 10.2898 11.1003 11.1003 11.6274 11.6274 11.9344 11.9344 k = 0.5063-0.1829-0.1394 ( 3023 PWs) bands (ev): -20.6931 -20.6931 -17.6416 -17.6416 -14.0312 -14.0310 -14.0023 -14.0023 -7.3523 -7.3488 -5.5013 -5.4979 -5.3139 -5.3134 -1.7319 -1.7292 -1.2795 -1.2783 -0.9153 -0.9092 -0.6609 -0.6608 2.6144 2.6161 2.8505 2.8506 3.4403 3.4427 3.5492 3.5498 4.7360 4.7361 10.2866 10.2893 11.0989 11.1021 11.6260 11.6271 11.9338 11.9361 k = 0.5127-0.1726-0.1315 ( 3026 PWs) bands (ev): -20.6930 -20.6930 -17.6415 -17.6415 -14.0316 -14.0313 -14.0024 -14.0024 -7.3540 -7.3472 -5.5033 -5.4964 -5.3144 -5.3134 -1.7348 -1.7293 -1.2801 -1.2779 -0.9180 -0.9057 -0.6607 -0.6605 2.6158 2.6191 2.8515 2.8517 3.4386 3.4433 3.5490 3.5501 4.7375 4.7377 10.2801 10.2852 11.0981 11.1043 11.6231 11.6253 11.9344 11.9388 k = 0.5190-0.1622-0.1236 ( 3026 PWs) bands (ev): -20.6928 -20.6928 -17.6413 -17.6413 -14.0323 -14.0318 -14.0026 -14.0026 -7.3559 -7.3456 -5.5053 -5.4951 -5.3151 -5.3135 -1.7386 -1.7305 -1.2808 -1.2775 -0.9203 -0.9021 -0.6603 -0.6600 2.6186 2.6236 2.8533 2.8535 3.4366 3.4437 3.5488 3.5505 4.7400 4.7402 10.2703 10.2776 11.0978 11.1068 11.6189 11.6221 11.9361 11.9421 k = 0.5254-0.1518-0.1157 ( 3021 PWs) bands (ev): -20.6925 -20.6925 -17.6411 -17.6411 -14.0332 -14.0325 -14.0029 -14.0029 -7.3577 -7.3442 -5.5075 -5.4940 -5.3159 -5.3138 -1.7433 -1.7327 -1.2814 -1.2771 -0.9223 -0.8984 -0.6598 -0.6593 2.6230 2.6296 2.8557 2.8560 3.4343 3.4437 3.5487 3.5509 4.7436 4.7438 10.2576 10.2669 11.0982 11.1095 11.6137 11.6180 11.9388 11.9460 k = 0.5317-0.1414-0.1078 ( 3021 PWs) bands (ev): -20.6921 -20.6921 -17.6408 -17.6408 -14.0344 -14.0335 -14.0033 -14.0033 -7.3596 -7.3428 -5.5098 -5.4931 -5.3170 -5.3142 -1.7488 -1.7358 -1.2819 -1.2768 -0.9239 -0.8947 -0.6591 -0.6585 2.6287 2.6368 2.8589 2.8593 3.4318 3.4434 3.5487 3.5514 4.7481 4.7484 10.2424 10.2534 11.0990 11.1122 11.6078 11.6131 11.9424 11.9502 k = 0.5381-0.1310-0.0999 ( 3019 PWs) bands (ev): -20.6916 -20.6916 -17.6405 -17.6404 -14.0357 -14.0346 -14.0038 -14.0038 -7.3615 -7.3415 -5.5122 -5.4923 -5.3182 -5.3149 -1.7551 -1.7400 -1.2823 -1.2765 -0.9252 -0.8910 -0.6582 -0.6576 2.6358 2.6454 2.8628 2.8632 3.4290 3.4427 3.5487 3.5518 4.7536 4.7539 10.2253 10.2376 11.1004 11.1148 11.6015 11.6079 11.9465 11.9549 k = 0.5444-0.1206-0.0919 ( 3019 PWs) bands (ev): -20.6911 -20.6911 -17.6401 -17.6400 -14.0372 -14.0360 -14.0043 -14.0043 -7.3635 -7.3403 -5.5147 -5.4917 -5.3196 -5.3157 -1.7622 -1.7450 -1.2825 -1.2761 -0.9263 -0.8875 -0.6572 -0.6565 2.6442 2.6552 2.8673 2.8678 3.4260 3.4418 3.5487 3.5523 4.7600 4.7604 10.2067 10.2199 11.1020 11.1171 11.5951 11.6027 11.9513 11.9599 k = 0.5508-0.1102-0.0840 ( 3025 PWs) bands (ev): -20.6905 -20.6905 -17.6397 -17.6396 -14.0390 -14.0376 -14.0049 -14.0049 -7.3654 -7.3393 -5.5172 -5.4913 -5.3212 -5.3168 -1.7699 -1.7510 -1.2825 -1.2756 -0.9271 -0.8842 -0.6561 -0.6552 2.6537 2.6661 2.8725 2.8731 3.4229 3.4406 3.5488 3.5528 4.7673 4.7678 10.1870 10.2009 11.1037 11.1189 11.5889 11.5979 11.9564 11.9652 k = 0.5571-0.0998-0.0761 ( 3025 PWs) bands (ev): -20.6898 -20.6898 -17.6392 -17.6391 -14.0408 -14.0393 -14.0056 -14.0056 -7.3673 -7.3383 -5.5198 -5.4911 -5.3230 -5.3180 -1.7781 -1.7577 -1.2823 -1.2749 -0.9278 -0.8812 -0.6548 -0.6539 2.6644 2.6780 2.8784 2.8790 3.4197 3.4391 3.5489 3.5532 4.7755 4.7760 10.1668 10.1810 11.1050 11.1199 11.5833 11.5939 11.9620 11.9709 k = 0.5635-0.0895-0.0682 ( 3027 PWs) bands (ev): -20.6890 -20.6890 -17.6387 -17.6386 -14.0428 -14.0412 -14.0063 -14.0063 -7.3693 -7.3375 -5.5224 -5.4910 -5.3251 -5.3196 -1.7868 -1.7651 -1.2819 -1.2740 -0.9283 -0.8784 -0.6535 -0.6524 2.6761 2.6908 2.8849 2.8856 3.4164 3.4374 3.5490 3.5537 4.7845 4.7851 10.1464 10.1607 11.1058 11.1196 11.5785 11.5910 11.9678 11.9769 k = 0.5698-0.0791-0.0603 ( 3028 PWs) bands (ev): -20.6882 -20.6882 -17.6381 -17.6380 -14.0450 -14.0432 -14.0071 -14.0071 -7.3712 -7.3368 -5.5250 -5.4911 -5.3273 -5.3214 -1.7958 -1.7732 -1.2812 -1.2728 -0.9288 -0.8760 -0.6520 -0.6508 2.6887 2.7045 2.8920 2.8928 3.4130 3.4355 3.5491 3.5541 4.7943 4.7949 10.1262 10.1404 11.1055 11.1180 11.5749 11.5895 11.9737 11.9831 k = 0.5762-0.0687-0.0524 ( 3034 PWs) bands (ev): -20.6874 -20.6874 -17.6376 -17.6375 -14.0472 -14.0453 -14.0080 -14.0080 -7.3731 -7.3363 -5.5276 -5.4913 -5.3299 -5.3234 -1.8051 -1.7818 -1.2803 -1.2714 -0.9292 -0.8739 -0.6504 -0.6492 2.7021 2.7189 2.8998 2.9006 3.4097 3.4335 3.5492 3.5544 4.8048 4.8055 10.1066 10.1206 11.1039 11.1146 11.5727 11.5896 11.9798 11.9894 k = 0.5825-0.0583-0.0444 ( 3030 PWs) bands (ev): -20.6864 -20.6864 -17.6370 -17.6369 -14.0495 -14.0475 -14.0089 -14.0089 -7.3750 -7.3358 -5.5302 -5.4917 -5.3327 -5.3258 -1.8145 -1.7908 -1.2792 -1.2697 -0.9297 -0.8722 -0.6488 -0.6474 2.7163 2.7339 2.9082 2.9090 3.4063 3.4313 3.5493 3.5547 4.8160 4.8167 10.0878 10.1015 11.1006 11.1092 11.5723 11.5918 11.9858 11.9957 k = 0.5889-0.0479-0.0365 ( 3029 PWs) bands (ev): -20.6855 -20.6855 -17.6364 -17.6362 -14.0519 -14.0497 -14.0099 -14.0099 -7.3769 -7.3356 -5.5328 -5.4921 -5.3357 -5.3285 -1.8240 -1.8001 -1.2779 -1.2678 -0.9301 -0.8708 -0.6471 -0.6457 2.7309 2.7494 2.9171 2.9179 3.4031 3.4290 3.5493 3.5548 4.8278 4.8286 10.0701 10.0835 11.0955 11.1017 11.5737 11.5960 11.9917 12.0019 k = 0.5952-0.0375-0.0286 ( 3030 PWs) bands (ev): -20.6845 -20.6845 -17.6357 -17.6356 -14.0543 -14.0520 -14.0109 -14.0109 -7.3788 -7.3355 -5.5353 -5.4926 -5.3390 -5.3316 -1.8335 -1.8097 -1.2765 -1.2656 -0.9306 -0.8698 -0.6454 -0.6438 2.7461 2.7653 2.9265 2.9274 3.4000 3.4265 3.5492 3.5549 4.8401 4.8410 10.0537 10.0666 11.0883 11.0921 11.5772 11.6022 11.9973 12.0079 k = 0.6016-0.0271-0.0207 ( 3032 PWs) bands (ev): -20.6835 -20.6835 -17.6351 -17.6350 -14.0566 -14.0543 -14.0120 -14.0120 -7.3806 -7.3355 -5.5378 -5.4932 -5.3426 -5.3349 -1.8429 -1.8195 -1.2750 -1.2631 -0.9312 -0.8691 -0.6436 -0.6420 2.7616 2.7816 2.9364 2.9374 3.3969 3.4240 3.5491 3.5548 4.8530 4.8539 10.0387 10.0512 11.0791 11.0805 11.5828 11.6105 12.0025 12.0134 k = 0.6079-0.0168-0.0128 ( 3028 PWs) bands (ev): -20.6824 -20.6824 -17.6345 -17.6344 -14.0590 -14.0566 -14.0130 -14.0130 -7.3824 -7.3357 -5.5402 -5.4938 -5.3464 -5.3387 -1.8520 -1.8292 -1.2734 -1.2605 -0.9318 -0.8686 -0.6418 -0.6402 2.7774 2.7981 2.9468 2.9478 3.3941 3.4214 3.5489 3.5546 4.8662 4.8672 10.0252 10.0373 11.0670 11.0679 11.5902 11.6208 12.0072 12.0184 k = 0.6143-0.0064-0.0049 ( 3030 PWs) bands (ev): -20.6813 -20.6813 -17.6339 -17.6337 -14.0613 -14.0589 -14.0142 -14.0141 -7.3842 -7.3361 -5.5425 -5.4945 -5.3505 -5.3428 -1.8609 -1.8389 -1.2718 -1.2576 -0.9325 -0.8684 -0.6401 -0.6384 2.7934 2.8147 2.9576 2.9586 3.3913 3.4188 3.5485 3.5543 4.8799 4.8808 10.0133 10.0250 11.0518 11.0549 11.5996 11.6327 12.0112 12.0228 k = 0.6206 0.0040 0.0031 ( 3028 PWs) bands (ev): -20.6803 -20.6803 -17.6333 -17.6331 -14.0636 -14.0611 -14.0153 -14.0153 -7.3860 -7.3365 -5.5448 -5.4951 -5.3547 -5.3472 -1.8695 -1.8485 -1.2703 -1.2547 -0.9331 -0.8684 -0.6383 -0.6366 2.8095 2.8315 2.9688 2.9697 3.3886 3.4160 3.5480 3.5538 4.8937 4.8947 10.0030 10.0144 11.0354 11.0405 11.6105 11.6460 12.0143 12.0262 k = 0.6270 0.0144 0.0110 ( 3031 PWs) bands (ev): -20.6792 -20.6792 -17.6327 -17.6326 -14.0657 -14.0632 -14.0164 -14.0164 -7.3877 -7.3372 -5.5470 -5.4958 -5.3593 -5.3520 -1.8776 -1.8579 -1.2689 -1.2517 -0.9338 -0.8685 -0.6367 -0.6349 2.8255 2.8482 2.9803 2.9812 3.3861 3.4131 3.5474 3.5531 4.9078 4.9088 9.9943 10.0054 11.0180 11.0249 11.6228 11.6606 12.0165 12.0288 k = 0.6333 0.0248 0.0189 ( 3029 PWs) bands (ev): -20.6781 -20.6781 -17.6322 -17.6320 -14.0677 -14.0652 -14.0176 -14.0176 -7.3894 -7.3379 -5.5491 -5.4964 -5.3639 -5.3571 -1.8854 -1.8670 -1.2676 -1.2487 -0.9343 -0.8686 -0.6351 -0.6333 2.8415 2.8650 2.9921 2.9930 3.3837 3.4100 3.5466 3.5523 4.9221 4.9231 9.9872 9.9979 11.0000 11.0084 11.6363 11.6761 12.0177 12.0302 k = 0.6397 0.0352 0.0268 ( 3021 PWs) bands (ev): -20.6771 -20.6771 -17.6317 -17.6315 -14.0696 -14.0671 -14.0187 -14.0187 -7.3910 -7.3388 -5.5511 -5.4969 -5.3688 -5.3626 -1.8928 -1.8758 -1.2665 -1.2458 -0.9348 -0.8687 -0.6336 -0.6317 2.8574 2.8816 3.0041 3.0049 3.3813 3.4068 3.5457 3.5514 4.9364 4.9374 9.9814 9.9919 10.9817 10.9916 11.6507 11.6923 12.0177 12.0305 k = 0.6460 0.0456 0.0347 ( 3023 PWs) bands (ev): -20.6760 -20.6760 -17.6312 -17.6310 -14.0713 -14.0688 -14.0199 -14.0199 -7.3926 -7.3399 -5.5531 -5.4973 -5.3738 -5.3684 -1.8996 -1.8843 -1.2658 -1.2430 -0.9350 -0.8686 -0.6322 -0.6303 2.8730 2.8981 3.0162 3.0169 3.3790 3.4034 3.5446 3.5502 4.9506 4.9517 9.9770 9.9872 10.9637 10.9748 11.6658 11.7089 12.0165 12.0295 k = 0.6524 0.0559 0.0426 ( 3018 PWs) bands (ev): -20.6750 -20.6750 -17.6307 -17.6305 -14.0729 -14.0704 -14.0210 -14.0210 -7.3942 -7.3410 -5.5549 -5.4977 -5.3789 -5.3744 -1.9061 -1.8924 -1.2653 -1.2404 -0.9350 -0.8684 -0.6310 -0.6291 2.8884 2.9145 3.0284 3.0291 3.3767 3.3997 3.5435 3.5489 4.9648 4.9659 9.9736 9.9837 10.9463 10.9584 11.6814 11.7258 12.0141 12.0273 k = 0.6587 0.0663 0.0506 ( 3017 PWs) bands (ev): -20.6741 -20.6741 -17.6303 -17.6301 -14.0743 -14.0717 -14.0221 -14.0221 -7.3957 -7.3422 -5.5566 -5.4980 -5.3840 -5.3807 -1.9121 -1.9001 -1.2652 -1.2380 -0.9346 -0.8680 -0.6299 -0.6280 2.9035 2.9306 3.0406 3.0412 3.3743 3.3958 3.5422 3.5475 4.9789 4.9800 9.9712 9.9812 10.9298 10.9428 11.6972 11.7427 12.0104 12.0238 k = 0.6651 0.0767 0.0585 ( 3015 PWs) bands (ev): -20.6732 -20.6732 -17.6299 -17.6297 -14.0754 -14.0729 -14.0232 -14.0232 -7.3971 -7.3436 -5.5583 -5.4981 -5.3892 -5.3872 -1.9176 -1.9074 -1.2655 -1.2361 -0.9339 -0.8672 -0.6291 -0.6271 2.9183 2.9465 3.0528 3.0532 3.3719 3.3915 3.5408 3.5459 4.9928 4.9938 9.9695 9.9793 10.9146 10.9284 11.7130 11.7595 12.0055 12.0191 k = 0.6714 0.0871 0.0664 ( 3022 PWs) bands (ev): -20.6723 -20.6723 -17.6296 -17.6293 -14.0763 -14.0739 -14.0243 -14.0243 -7.3985 -7.3450 -5.5599 -5.4981 -5.3942 -5.3938 -1.9228 -1.9143 -1.2662 -1.2345 -0.9327 -0.8661 -0.6284 -0.6264 2.9327 2.9621 3.0648 3.0650 3.3693 3.3869 3.5393 3.5443 5.0064 5.0074 9.9682 9.9778 10.9012 10.9156 11.7288 11.7760 11.9994 12.0132 k = 0.6778 0.0975 0.0743 ( 3022 PWs) bands (ev): -20.6715 -20.6715 -17.6293 -17.6290 -14.0770 -14.0746 -14.0253 -14.0253 -7.3998 -7.3465 -5.5614 -5.4980 -5.4004 -5.3992 -1.9275 -1.9209 -1.2672 -1.2334 -0.9309 -0.8645 -0.6280 -0.6260 2.9466 2.9774 3.0765 3.0766 3.3666 3.3820 3.5377 3.5426 5.0196 5.0207 9.9671 9.9766 10.8899 10.9048 11.7444 11.7920 11.9923 12.0062 k = 0.6841 0.1079 0.0822 ( 3022 PWs) bands (ev): -20.6708 -20.6708 -17.6290 -17.6288 -14.0775 -14.0751 -14.0263 -14.0263 -7.4010 -7.3480 -5.5628 -5.4978 -5.4071 -5.4040 -1.9320 -1.9270 -1.2687 -1.2328 -0.9286 -0.8625 -0.6278 -0.6258 2.9600 2.9924 3.0879 3.0880 3.3638 3.3767 3.5362 3.5408 5.0325 5.0336 9.9658 9.9752 10.8809 10.8963 11.7596 11.8073 11.9841 11.9983 k = 0.6905 0.1183 0.0901 ( 3024 PWs) bands (ev): -20.6701 -20.6701 -17.6288 -17.6285 -14.0777 -14.0754 -14.0273 -14.0273 -7.4021 -7.3495 -5.5643 -5.4975 -5.4137 -5.4086 -1.9362 -1.9328 -1.2706 -1.2327 -0.9256 -0.8600 -0.6279 -0.6258 2.9729 3.0069 3.0987 3.0990 3.3609 3.3711 3.5346 3.5391 5.0450 5.0461 9.9642 9.9733 10.8747 10.8904 11.7742 11.8218 11.9751 11.9895 k = 0.6968 0.1287 0.0981 ( 3026 PWs) bands (ev): -20.6696 -20.6696 -17.6286 -17.6283 -14.0776 -14.0754 -14.0282 -14.0282 -7.4032 -7.3511 -5.5657 -5.4971 -5.4202 -5.4128 -1.9401 -1.9383 -1.2729 -1.2332 -0.9220 -0.8571 -0.6284 -0.6262 2.9852 3.0209 3.1089 3.1096 3.3578 3.3652 3.5331 3.5375 5.0570 5.0581 9.9619 9.9708 10.8713 10.8873 11.7881 11.8352 11.9653 11.9801 k = 0.7032 0.1390 0.1060 ( 3032 PWs) bands (ev): -20.6691 -20.6691 -17.6284 -17.6282 -14.0774 -14.0752 -14.0290 -14.0290 -7.4042 -7.3527 -5.5670 -5.4967 -5.4264 -5.4167 -1.9438 -1.9435 -1.2755 -1.2342 -0.9178 -0.8537 -0.6291 -0.6269 2.9967 3.0343 3.1185 3.1195 3.3546 3.3590 3.5317 3.5359 5.0686 5.0696 9.9587 9.9675 10.8711 10.8873 11.8011 11.8474 11.9550 11.9704 k = 0.7095 0.1494 0.1139 ( 3032 PWs) bands (ev): -20.6688 -20.6688 -17.6283 -17.6280 -14.0768 -14.0747 -14.0298 -14.0298 -7.4050 -7.3542 -5.5684 -5.4963 -5.4322 -5.4202 -1.9485 -1.9475 -1.2783 -1.2357 -0.9130 -0.8499 -0.6302 -0.6280 3.0074 3.0470 3.1274 3.1288 3.3514 3.3528 3.5304 3.5345 5.0796 5.0806 9.9546 9.9630 10.8740 10.8904 11.8131 11.8580 11.9444 11.9606 Writing output data file BaCO3.save init_run : 4.31s CPU 11.93s WALL ( 1 calls) electrons : 369.96s CPU 376.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.63s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 369.91s CPU 376.13s WALL ( 1 calls) v_of_rho : 0.22s CPU 0.88s WALL ( 1 calls) v_h : 0.03s CPU 0.03s WALL ( 1 calls) v_xc : 0.18s CPU 0.61s WALL ( 1 calls) newd : 0.31s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.12s WALL ( 289 calls) cegterg : 343.37s CPU 346.23s WALL ( 648 calls) Called by sum_band: Called by *egterg: h_psi : 143.04s CPU 149.12s WALL ( 12179 calls) s_psi : 11.66s CPU 12.16s WALL ( 12179 calls) g_psi : 0.38s CPU 0.43s WALL ( 11242 calls) cdiaghg : 137.40s CPU 135.29s WALL ( 11531 calls) cegterg:over : 29.63s CPU 26.90s WALL ( 11242 calls) cegterg:upda : 4.13s CPU 7.28s WALL ( 11242 calls) cegterg:last : 4.09s CPU 4.79s WALL ( 1890 calls) Called by h_psi: h_psi:vloc : 117.89s CPU 122.96s WALL ( 12179 calls) h_psi:vnl : 25.01s CPU 25.68s WALL ( 12179 calls) add_vuspsi : 6.28s CPU 9.26s WALL ( 12179 calls) General routines calbec : 18.69s CPU 16.29s WALL ( 12179 calls) fft : 0.89s CPU 1.64s WALL ( 19 calls) ffts : 0.12s CPU 0.50s WALL ( 4 calls) fftw : 109.56s CPU 114.01s WALL ( 933092 calls) interpolate : 0.27s CPU 0.65s WALL ( 4 calls) davcio : 0.03s CPU 1.55s WALL ( 578 calls) Parallel routines fft_scatter : 74.36s CPU 79.28s WALL ( 933115 calls) PWSCF : 6m46.60s CPU 7m47.45s WALL This run was terminated on: 20: 4:19 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=