Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:52 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Zr3O.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 48 13 2632 1266 190 Max 79 49 14 2635 1284 195 Sum 2825 1737 489 94791 45915 6905 bravais-lattice index = 14 lattice parameter (alat) = 11.5842 a.u. unit-cell volume = 962.6342 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.584153 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.578324 celldm(5)= 0.578324 celldm(6)= 0.578324 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.578324 0.815807 0.000000 ) a(3) = ( 0.578324 0.298925 0.759068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.708898 -0.482719 ) b(2) = ( 0.000000 1.225780 -0.482719 ) b(3) = ( 0.000000 0.000000 1.317404 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 246 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 2) = ( 0.0147059 -0.0104250 -0.0070988), wk = 0.0040650 k( 3) = ( 0.0294118 -0.0208499 -0.0141976), wk = 0.0040650 k( 4) = ( 0.0441177 -0.0312749 -0.0212964), wk = 0.0040650 k( 5) = ( 0.0588235 -0.0416999 -0.0283952), wk = 0.0040650 k( 6) = ( 0.0735294 -0.0521249 -0.0354940), wk = 0.0040650 k( 7) = ( 0.0882353 -0.0625498 -0.0425928), wk = 0.0040650 k( 8) = ( 0.1029412 -0.0729748 -0.0496916), wk = 0.0040650 k( 9) = ( 0.1176471 -0.0833998 -0.0567904), wk = 0.0040650 k( 10) = ( 0.1323529 -0.0938248 -0.0638893), wk = 0.0040650 k( 11) = ( 0.1470588 -0.1042497 -0.0709881), wk = 0.0040650 k( 12) = ( 0.1617647 -0.1146747 -0.0780869), wk = 0.0040650 k( 13) = ( 0.1764706 -0.1250997 -0.0851857), wk = 0.0040650 k( 14) = ( 0.1911765 -0.1355247 -0.0922845), wk = 0.0040650 k( 15) = ( 0.2058823 -0.1459496 -0.0993833), wk = 0.0040650 k( 16) = ( 0.2205882 -0.1563746 -0.1064821), wk = 0.0040650 k( 17) = ( 0.2352941 -0.1667996 -0.1135809), wk = 0.0040650 k( 18) = ( 0.2500000 -0.1772245 -0.1206797), wk = 0.0040650 k( 19) = ( 0.2647059 -0.1876495 -0.1277785), wk = 0.0040650 k( 20) = ( 0.2794118 -0.1980745 -0.1348773), wk = 0.0040650 k( 21) = ( 0.2941177 -0.2084995 -0.1419761), wk = 0.0040650 k( 22) = ( 0.3088235 -0.2189244 -0.1490749), wk = 0.0040650 k( 23) = ( 0.3235294 -0.2293494 -0.1561737), wk = 0.0040650 k( 24) = ( 0.3382353 -0.2397744 -0.1632725), wk = 0.0040650 k( 25) = ( 0.3529412 -0.2501994 -0.1703713), wk = 0.0040650 k( 26) = ( 0.3676471 -0.2606243 -0.1774701), wk = 0.0040650 k( 27) = ( 0.3823529 -0.2710493 -0.1845689), wk = 0.0040650 k( 28) = ( 0.3970588 -0.2814743 -0.1916678), wk = 0.0040650 k( 29) = ( 0.4117647 -0.2918993 -0.1987666), wk = 0.0040650 k( 30) = ( 0.4264706 -0.3023242 -0.2058654), wk = 0.0040650 k( 31) = ( 0.4411765 -0.3127492 -0.2129642), wk = 0.0040650 k( 32) = ( 0.4558823 -0.3231742 -0.2200630), wk = 0.0040650 k( 33) = ( 0.4705882 -0.3335991 -0.2271618), wk = 0.0040650 k( 34) = ( 0.4852941 -0.3440241 -0.2342606), wk = 0.0040650 k( 35) = ( 0.5000000 -0.3544491 -0.2413594), wk = 0.0040650 k( 36) = ( 0.5000000 -0.3544491 -0.2413594), wk = 0.0040650 k( 37) = ( 0.5000000 -0.3435188 -0.2574110), wk = 0.0040650 k( 38) = ( 0.5000000 -0.3325886 -0.2734627), wk = 0.0040650 k( 39) = ( 0.5000000 -0.3216584 -0.2895143), wk = 0.0040650 k( 40) = ( 0.5000000 -0.3107281 -0.3055660), wk = 0.0040650 k( 41) = ( 0.5000000 -0.2997979 -0.3216176), wk = 0.0040650 k( 42) = ( 0.5000000 -0.2888676 -0.3376693), wk = 0.0040650 k( 43) = ( 0.5000000 -0.2779374 -0.3537209), wk = 0.0040650 k( 44) = ( 0.5000000 -0.2670071 -0.3697725), wk = 0.0040650 k( 45) = ( 0.5000000 -0.2560769 -0.3858242), wk = 0.0040650 k( 46) = ( 0.5000000 -0.2451467 -0.4018758), wk = 0.0040650 k( 47) = ( 0.5000000 -0.2342164 -0.4179275), wk = 0.0040650 k( 48) = ( 0.5000000 -0.2232862 -0.4339791), wk = 0.0040650 k( 49) = ( 0.5000000 -0.2123559 -0.4500308), wk = 0.0040650 k( 50) = ( 0.5000000 -0.2014257 -0.4660824), wk = 0.0040650 k( 51) = ( 0.5000000 -0.1904954 -0.4821341), wk = 0.0040650 k( 52) = ( 0.5000000 -0.1795652 -0.4981857), wk = 0.0040650 k( 53) = ( 0.5000000 -0.1686349 -0.5142373), wk = 0.0040650 k( 54) = ( 0.5000000 -0.1577047 -0.5302890), wk = 0.0040650 k( 55) = ( 0.5000000 -0.1467745 -0.5463406), wk = 0.0040650 k( 56) = ( 0.5000000 -0.1358442 -0.5623923), wk = 0.0040650 k( 57) = ( 0.5000000 -0.1249140 -0.5784439), wk = 0.0040650 k( 58) = ( 0.5000000 -0.1139837 -0.5944956), wk = 0.0040650 k( 59) = ( 0.5000000 -0.1030535 -0.6105472), wk = 0.0040650 k( 60) = ( 0.5000000 -0.0921232 -0.6265989), wk = 0.0040650 k( 61) = ( 0.5000000 -0.0811930 -0.6426505), wk = 0.0040650 k( 62) = ( 0.5000000 -0.0702627 -0.6587021), wk = 0.0040650 k( 63) = ( 0.7681588 0.0683436 -0.3067354), wk = 0.0040650 k( 64) = ( 0.7592201 0.0746802 -0.2906448), wk = 0.0040650 k( 65) = ( 0.7502815 0.0810168 -0.2745542), wk = 0.0040650 k( 66) = ( 0.7413429 0.0873534 -0.2584635), wk = 0.0040650 k( 67) = ( 0.7324043 0.0936899 -0.2423729), wk = 0.0040650 k( 68) = ( 0.7234656 0.1000265 -0.2262823), wk = 0.0040650 k( 69) = ( 0.7145270 0.1063631 -0.2101917), wk = 0.0040650 k( 70) = ( 0.7055884 0.1126997 -0.1941010), wk = 0.0040650 k( 71) = ( 0.6966498 0.1190363 -0.1780104), wk = 0.0040650 k( 72) = ( 0.6877111 0.1253728 -0.1619198), wk = 0.0040650 k( 73) = ( 0.6787725 0.1317094 -0.1458292), wk = 0.0040650 k( 74) = ( 0.6698339 0.1380460 -0.1297385), wk = 0.0040650 k( 75) = ( 0.6608953 0.1443826 -0.1136479), wk = 0.0040650 k( 76) = ( 0.6519566 0.1507191 -0.0975573), wk = 0.0040650 k( 77) = ( 0.6430180 0.1570557 -0.0814667), wk = 0.0040650 k( 78) = ( 0.6340794 0.1633923 -0.0653760), wk = 0.0040650 k( 79) = ( 0.6251408 0.1697289 -0.0492854), wk = 0.0040650 k( 80) = ( 0.6162021 0.1760654 -0.0331948), wk = 0.0040650 k( 81) = ( 0.6072635 0.1824020 -0.0171042), wk = 0.0040650 k( 82) = ( 0.5983249 0.1887386 -0.0010135), wk = 0.0040650 k( 83) = ( 0.5893863 0.1950752 0.0150771), wk = 0.0040650 k( 84) = ( 0.5804476 0.2014117 0.0311677), wk = 0.0040650 k( 85) = ( 0.5715090 0.2077483 0.0472584), wk = 0.0040650 k( 86) = ( 0.5625704 0.2140849 0.0633490), wk = 0.0040650 k( 87) = ( 0.5536317 0.2204215 0.0794396), wk = 0.0040650 k( 88) = ( 0.5446931 0.2267580 0.0955302), wk = 0.0040650 k( 89) = ( 0.5357545 0.2330946 0.1116209), wk = 0.0040650 k( 90) = ( 0.5268159 0.2394312 0.1277115), wk = 0.0040650 k( 91) = ( 0.5178772 0.2457678 0.1438021), wk = 0.0040650 k( 92) = ( 0.5089386 0.2521043 0.1598927), wk = 0.0040650 k( 93) = ( 0.5000000 0.2584409 0.1759834), wk = 0.0040650 k( 94) = ( 0.5000000 0.2584409 0.1759834), wk = 0.0040650 k( 95) = ( 0.4838710 0.2501041 0.1703065), wk = 0.0040650 k( 96) = ( 0.4677419 0.2417673 0.1646296), wk = 0.0040650 k( 97) = ( 0.4516129 0.2334305 0.1589527), wk = 0.0040650 k( 98) = ( 0.4354839 0.2250937 0.1532758), wk = 0.0040650 k( 99) = ( 0.4193548 0.2167569 0.1475989), wk = 0.0040650 k( 100) = ( 0.4032258 0.2084201 0.1419221), wk = 0.0040650 k( 101) = ( 0.3870968 0.2000833 0.1362452), wk = 0.0040650 k( 102) = ( 0.3709677 0.1917465 0.1305683), wk = 0.0040650 k( 103) = ( 0.3548387 0.1834097 0.1248914), wk = 0.0040650 k( 104) = ( 0.3387097 0.1750729 0.1192145), wk = 0.0040650 k( 105) = ( 0.3225807 0.1667361 0.1135377), wk = 0.0040650 k( 106) = ( 0.3064516 0.1583993 0.1078608), wk = 0.0040650 k( 107) = ( 0.2903226 0.1500625 0.1021839), wk = 0.0040650 k( 108) = ( 0.2741936 0.1417257 0.0965070), wk = 0.0040650 k( 109) = ( 0.2580645 0.1333889 0.0908301), wk = 0.0040650 k( 110) = ( 0.2419355 0.1250521 0.0851532), wk = 0.0040650 k( 111) = ( 0.2258064 0.1167153 0.0794764), wk = 0.0040650 k( 112) = ( 0.2096774 0.1083784 0.0737995), wk = 0.0040650 k( 113) = ( 0.1935484 0.1000416 0.0681226), wk = 0.0040650 k( 114) = ( 0.1774194 0.0917048 0.0624457), wk = 0.0040650 k( 115) = ( 0.1612903 0.0833680 0.0567688), wk = 0.0040650 k( 116) = ( 0.1451613 0.0750312 0.0510919), wk = 0.0040650 k( 117) = ( 0.1290323 0.0666944 0.0454151), wk = 0.0040650 k( 118) = ( 0.1129032 0.0583576 0.0397382), wk = 0.0040650 k( 119) = ( 0.0967742 0.0500208 0.0340613), wk = 0.0040650 k( 120) = ( 0.0806452 0.0416840 0.0283844), wk = 0.0040650 k( 121) = ( 0.0645161 0.0333472 0.0227075), wk = 0.0040650 k( 122) = ( 0.0483871 0.0250104 0.0170306), wk = 0.0040650 k( 123) = ( 0.0322581 0.0166736 0.0113538), wk = 0.0040650 k( 124) = ( 0.0161290 0.0083368 0.0056769), wk = 0.0040650 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 127) = ( 0.0089249 -0.0063268 -0.0160659), wk = 0.0040650 k( 128) = ( 0.0178498 -0.0126537 -0.0321318), wk = 0.0040650 k( 129) = ( 0.0267747 -0.0189805 -0.0481977), wk = 0.0040650 k( 130) = ( 0.0356996 -0.0253074 -0.0642636), wk = 0.0040650 k( 131) = ( 0.0446245 -0.0316342 -0.0803295), wk = 0.0040650 k( 132) = ( 0.0535494 -0.0379610 -0.0963954), wk = 0.0040650 k( 133) = ( 0.0624743 -0.0442879 -0.1124613), wk = 0.0040650 k( 134) = ( 0.0713991 -0.0506147 -0.1285272), wk = 0.0040650 k( 135) = ( 0.0803240 -0.0569416 -0.1445932), wk = 0.0040650 k( 136) = ( 0.0892489 -0.0632684 -0.1606591), wk = 0.0040650 k( 137) = ( 0.0981738 -0.0695952 -0.1767250), wk = 0.0040650 k( 138) = ( 0.1070987 -0.0759221 -0.1927909), wk = 0.0040650 k( 139) = ( 0.1160236 -0.0822489 -0.2088568), wk = 0.0040650 k( 140) = ( 0.1249485 -0.0885758 -0.2249227), wk = 0.0040650 k( 141) = ( 0.1338734 -0.0949026 -0.2409886), wk = 0.0040650 k( 142) = ( 0.1427983 -0.1012294 -0.2570545), wk = 0.0040650 k( 143) = ( 0.1517232 -0.1075563 -0.2731204), wk = 0.0040650 k( 144) = ( 0.1606481 -0.1138831 -0.2891863), wk = 0.0040650 k( 145) = ( 0.1695730 -0.1202100 -0.3052522), wk = 0.0040650 k( 146) = ( 0.1784979 -0.1265368 -0.3213181), wk = 0.0040650 k( 147) = ( 0.1874227 -0.1328636 -0.3373840), wk = 0.0040650 k( 148) = ( 0.1963477 -0.1391905 -0.3534499), wk = 0.0040650 k( 149) = ( 0.2052725 -0.1455173 -0.3695158), wk = 0.0040650 k( 150) = ( 0.2141974 -0.1518442 -0.3855817), wk = 0.0040650 k( 151) = ( 0.2231223 -0.1581710 -0.4016477), wk = 0.0040650 k( 152) = ( 0.2320472 -0.1644979 -0.4177136), wk = 0.0040650 k( 153) = ( 0.2409721 -0.1708247 -0.4337795), wk = 0.0040650 k( 154) = ( 0.2498970 -0.1771515 -0.4498454), wk = 0.0040650 k( 155) = ( 0.2588219 -0.1834784 -0.4659113), wk = 0.0040650 k( 156) = ( 0.2677468 -0.1898052 -0.4819772), wk = 0.0040650 k( 157) = ( 0.2766717 -0.1961321 -0.4980431), wk = 0.0040650 k( 158) = ( 0.2855966 -0.2024589 -0.5141090), wk = 0.0040650 k( 159) = ( 0.2945215 -0.2087857 -0.5301749), wk = 0.0040650 k( 160) = ( 0.3034464 -0.2151126 -0.5462408), wk = 0.0040650 k( 161) = ( 0.3123713 -0.2214394 -0.5623067), wk = 0.0040650 k( 162) = ( 0.3212962 -0.2277663 -0.5783726), wk = 0.0040650 k( 163) = ( 0.3302210 -0.2340931 -0.5944385), wk = 0.0040650 k( 164) = ( 0.3391459 -0.2404199 -0.6105044), wk = 0.0040650 k( 165) = ( 0.3480708 -0.2467468 -0.6265703), wk = 0.0040650 k( 166) = ( 0.3569957 -0.2530736 -0.6426362), wk = 0.0040650 k( 167) = ( 0.3659206 -0.2594005 -0.6587022), wk = 0.0040650 k( 168) = ( 0.6340794 -0.0009595 -0.4827188), wk = 0.0040650 k( 169) = ( 0.6251408 0.0163338 -0.4827188), wk = 0.0040650 k( 170) = ( 0.6162021 0.0336272 -0.4827188), wk = 0.0040650 k( 171) = ( 0.6072635 0.0509205 -0.4827188), wk = 0.0040650 k( 172) = ( 0.5983249 0.0682139 -0.4827188), wk = 0.0040650 k( 173) = ( 0.5893863 0.0855073 -0.4827188), wk = 0.0040650 k( 174) = ( 0.5804476 0.1028006 -0.4827188), wk = 0.0040650 k( 175) = ( 0.5715090 0.1200940 -0.4827188), wk = 0.0040650 k( 176) = ( 0.5625704 0.1373874 -0.4827188), wk = 0.0040650 k( 177) = ( 0.5536317 0.1546807 -0.4827188), wk = 0.0040650 k( 178) = ( 0.5446931 0.1719741 -0.4827188), wk = 0.0040650 k( 179) = ( 0.5357545 0.1892675 -0.4827188), wk = 0.0040650 k( 180) = ( 0.5268159 0.2065608 -0.4827188), wk = 0.0040650 k( 181) = ( 0.5178772 0.2238542 -0.4827188), wk = 0.0040650 k( 182) = ( 0.5089386 0.2411475 -0.4827188), wk = 0.0040650 k( 183) = ( 0.5000000 0.2584409 -0.4827188), wk = 0.0040650 k( 184) = ( 0.5000000 0.2584409 -0.4827188), wk = 0.0040650 k( 185) = ( 0.5111733 0.2642162 -0.4680535), wk = 0.0040650 k( 186) = ( 0.5223466 0.2699914 -0.4533882), wk = 0.0040650 k( 187) = ( 0.5335199 0.2757667 -0.4387229), wk = 0.0040650 k( 188) = ( 0.5446931 0.2815420 -0.4240577), wk = 0.0040650 k( 189) = ( 0.5558664 0.2873172 -0.4093924), wk = 0.0040650 k( 190) = ( 0.5670397 0.2930925 -0.3947271), wk = 0.0040650 k( 191) = ( 0.5782130 0.2988678 -0.3800618), wk = 0.0040650 k( 192) = ( 0.5893863 0.3046430 -0.3653966), wk = 0.0040650 k( 193) = ( 0.6005595 0.3104183 -0.3507313), wk = 0.0040650 k( 194) = ( 0.6117328 0.3161936 -0.3360660), wk = 0.0040650 k( 195) = ( 0.6229061 0.3219688 -0.3214007), wk = 0.0040650 k( 196) = ( 0.6340794 0.3277441 -0.3067354), wk = 0.0040650 k( 197) = ( 0.6340794 0.3277441 -0.3067354), wk = 0.0040650 k( 198) = ( 0.6289225 0.3250786 -0.2881693), wk = 0.0040650 k( 199) = ( 0.6237656 0.3224131 -0.2696032), wk = 0.0040650 k( 200) = ( 0.6186087 0.3197476 -0.2510371), wk = 0.0040650 k( 201) = ( 0.6134518 0.3170821 -0.2324710), wk = 0.0040650 k( 202) = ( 0.6082949 0.3144166 -0.2139049), wk = 0.0040650 k( 203) = ( 0.6031380 0.3117511 -0.1953388), wk = 0.0040650 k( 204) = ( 0.5979811 0.3090856 -0.1767727), wk = 0.0040650 k( 205) = ( 0.5928242 0.3064201 -0.1582066), wk = 0.0040650 k( 206) = ( 0.5876673 0.3037545 -0.1396405), wk = 0.0040650 k( 207) = ( 0.5825104 0.3010890 -0.1210744), wk = 0.0040650 k( 208) = ( 0.5773535 0.2984235 -0.1025082), wk = 0.0040650 k( 209) = ( 0.5721966 0.2957580 -0.0839421), wk = 0.0040650 k( 210) = ( 0.5670397 0.2930925 -0.0653760), wk = 0.0040650 k( 211) = ( 0.5618828 0.2904270 -0.0468099), wk = 0.0040650 k( 212) = ( 0.5567259 0.2877615 -0.0282438), wk = 0.0040650 k( 213) = ( 0.5515690 0.2850960 -0.0096777), wk = 0.0040650 k( 214) = ( 0.5464121 0.2824305 0.0088884), wk = 0.0040650 k( 215) = ( 0.5412552 0.2797650 0.0274545), wk = 0.0040650 k( 216) = ( 0.5360983 0.2770995 0.0460206), wk = 0.0040650 k( 217) = ( 0.5309414 0.2744340 0.0645867), wk = 0.0040650 k( 218) = ( 0.5257845 0.2717685 0.0831528), wk = 0.0040650 k( 219) = ( 0.5206276 0.2691029 0.1017189), wk = 0.0040650 k( 220) = ( 0.5154707 0.2664374 0.1202850), wk = 0.0040650 k( 221) = ( 0.5103138 0.2637719 0.1388511), wk = 0.0040650 k( 222) = ( 0.5051569 0.2611064 0.1574172), wk = 0.0040650 k( 223) = ( 0.5000000 0.2584409 0.1759834), wk = 0.0040650 k( 224) = ( 0.5000000 -0.3544491 -0.2413594), wk = 0.0040650 k( 225) = ( 0.5121890 -0.3427018 -0.2333601), wk = 0.0040650 k( 226) = ( 0.5243781 -0.3309545 -0.2253609), wk = 0.0040650 k( 227) = ( 0.5365671 -0.3192071 -0.2173617), wk = 0.0040650 k( 228) = ( 0.5487561 -0.3074598 -0.2093624), wk = 0.0040650 k( 229) = ( 0.5609452 -0.2957125 -0.2013632), wk = 0.0040650 k( 230) = ( 0.5731342 -0.2839652 -0.1933639), wk = 0.0040650 k( 231) = ( 0.5853232 -0.2722179 -0.1853647), wk = 0.0040650 k( 232) = ( 0.5975123 -0.2604706 -0.1773654), wk = 0.0040650 k( 233) = ( 0.6097013 -0.2487233 -0.1693662), wk = 0.0040650 k( 234) = ( 0.6218904 -0.2369760 -0.1613670), wk = 0.0040650 k( 235) = ( 0.6340794 -0.2252286 -0.1533677), wk = 0.0040650 k( 236) = ( 0.6462684 -0.2134813 -0.1453685), wk = 0.0040650 k( 237) = ( 0.6584574 -0.2017340 -0.1373692), wk = 0.0040650 k( 238) = ( 0.6706465 -0.1899867 -0.1293700), wk = 0.0040650 k( 239) = ( 0.6828355 -0.1782394 -0.1213707), wk = 0.0040650 k( 240) = ( 0.6950246 -0.1664921 -0.1133715), wk = 0.0040650 k( 241) = ( 0.7072136 -0.1547447 -0.1053722), wk = 0.0040650 k( 242) = ( 0.7194026 -0.1429974 -0.0973730), wk = 0.0040650 k( 243) = ( 0.7315917 -0.1312501 -0.0893738), wk = 0.0040650 k( 244) = ( 0.7437807 -0.1195028 -0.0813745), wk = 0.0040650 k( 245) = ( 0.7559697 -0.1077555 -0.0733753), wk = 0.0040650 k( 246) = ( 0.7681588 -0.0960082 -0.0653760), wk = 0.0040650 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 2) = ( 0.0147059 -0.0000000 0.0000000), wk = 0.0040650 k( 3) = ( 0.0294118 -0.0000000 0.0000000), wk = 0.0040650 k( 4) = ( 0.0441177 -0.0000000 -0.0000000), wk = 0.0040650 k( 5) = ( 0.0588235 -0.0000000 0.0000000), wk = 0.0040650 k( 6) = ( 0.0735294 -0.0000000 -0.0000000), wk = 0.0040650 k( 7) = ( 0.0882353 -0.0000000 -0.0000000), wk = 0.0040650 k( 8) = ( 0.1029412 -0.0000000 0.0000000), wk = 0.0040650 k( 9) = ( 0.1176471 -0.0000000 0.0000000), wk = 0.0040650 k( 10) = ( 0.1323529 -0.0000000 -0.0000000), wk = 0.0040650 k( 11) = ( 0.1470588 -0.0000000 -0.0000000), wk = 0.0040650 k( 12) = ( 0.1617647 -0.0000000 -0.0000000), wk = 0.0040650 k( 13) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0040650 k( 14) = ( 0.1911765 -0.0000000 0.0000000), wk = 0.0040650 k( 15) = ( 0.2058823 -0.0000000 0.0000000), wk = 0.0040650 k( 16) = ( 0.2205882 0.0000000 -0.0000000), wk = 0.0040650 k( 17) = ( 0.2352941 -0.0000000 0.0000000), wk = 0.0040650 k( 18) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0040650 k( 19) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0040650 k( 20) = ( 0.2794118 -0.0000000 0.0000000), wk = 0.0040650 k( 21) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0040650 k( 22) = ( 0.3088235 -0.0000000 -0.0000000), wk = 0.0040650 k( 23) = ( 0.3235294 -0.0000000 -0.0000000), wk = 0.0040650 k( 24) = ( 0.3382353 -0.0000000 0.0000000), wk = 0.0040650 k( 25) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0040650 k( 26) = ( 0.3676471 -0.0000000 -0.0000000), wk = 0.0040650 k( 27) = ( 0.3823529 -0.0000000 0.0000000), wk = 0.0040650 k( 28) = ( 0.3970588 -0.0000000 -0.0000000), wk = 0.0040650 k( 29) = ( 0.4117647 -0.0000000 -0.0000000), wk = 0.0040650 k( 30) = ( 0.4264706 -0.0000000 -0.0000000), wk = 0.0040650 k( 31) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0040650 k( 32) = ( 0.4558823 -0.0000000 -0.0000000), wk = 0.0040650 k( 33) = ( 0.4705882 -0.0000000 0.0000000), wk = 0.0040650 k( 34) = ( 0.4852941 0.0000000 0.0000000), wk = 0.0040650 k( 35) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040650 k( 36) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040650 k( 37) = ( 0.5000000 0.0089170 -0.0089170), wk = 0.0040650 k( 38) = ( 0.5000000 0.0178339 -0.0178339), wk = 0.0040650 k( 39) = ( 0.5000000 0.0267509 -0.0267509), wk = 0.0040650 k( 40) = ( 0.5000000 0.0356679 -0.0356679), wk = 0.0040650 k( 41) = ( 0.5000000 0.0445848 -0.0445848), wk = 0.0040650 k( 42) = ( 0.5000000 0.0535018 -0.0535018), wk = 0.0040650 k( 43) = ( 0.5000000 0.0624188 -0.0624188), wk = 0.0040650 k( 44) = ( 0.5000000 0.0713358 -0.0713358), wk = 0.0040650 k( 45) = ( 0.5000000 0.0802527 -0.0802527), wk = 0.0040650 k( 46) = ( 0.5000000 0.0891697 -0.0891697), wk = 0.0040650 k( 47) = ( 0.5000000 0.0980867 -0.0980867), wk = 0.0040650 k( 48) = ( 0.5000000 0.1070036 -0.1070037), wk = 0.0040650 k( 49) = ( 0.5000000 0.1159206 -0.1159206), wk = 0.0040650 k( 50) = ( 0.5000000 0.1248376 -0.1248376), wk = 0.0040650 k( 51) = ( 0.5000000 0.1337546 -0.1337546), wk = 0.0040650 k( 52) = ( 0.5000000 0.1426715 -0.1426715), wk = 0.0040650 k( 53) = ( 0.5000000 0.1515885 -0.1515885), wk = 0.0040650 k( 54) = ( 0.5000000 0.1605055 -0.1605055), wk = 0.0040650 k( 55) = ( 0.5000000 0.1694224 -0.1694224), wk = 0.0040650 k( 56) = ( 0.5000000 0.1783394 -0.1783394), wk = 0.0040650 k( 57) = ( 0.5000000 0.1872564 -0.1872564), wk = 0.0040650 k( 58) = ( 0.5000000 0.1961733 -0.1961733), wk = 0.0040650 k( 59) = ( 0.5000000 0.2050903 -0.2050903), wk = 0.0040650 k( 60) = ( 0.5000000 0.2140073 -0.2140073), wk = 0.0040650 k( 61) = ( 0.5000000 0.2229243 -0.2229243), wk = 0.0040650 k( 62) = ( 0.5000000 0.2318412 -0.2318412), wk = 0.0040650 k( 63) = ( 0.7681588 0.5000000 0.2318412), wk = 0.0040650 k( 64) = ( 0.7592201 0.5000000 0.2407799), wk = 0.0040650 k( 65) = ( 0.7502815 0.5000000 0.2497185), wk = 0.0040650 k( 66) = ( 0.7413429 0.5000000 0.2586571), wk = 0.0040650 k( 67) = ( 0.7324043 0.5000000 0.2675957), wk = 0.0040650 k( 68) = ( 0.7234656 0.5000000 0.2765344), wk = 0.0040650 k( 69) = ( 0.7145270 0.5000000 0.2854730), wk = 0.0040650 k( 70) = ( 0.7055884 0.5000000 0.2944116), wk = 0.0040650 k( 71) = ( 0.6966498 0.5000000 0.3033502), wk = 0.0040650 k( 72) = ( 0.6877111 0.5000000 0.3122889), wk = 0.0040650 k( 73) = ( 0.6787725 0.5000000 0.3212275), wk = 0.0040650 k( 74) = ( 0.6698339 0.5000000 0.3301661), wk = 0.0040650 k( 75) = ( 0.6608953 0.5000000 0.3391047), wk = 0.0040650 k( 76) = ( 0.6519566 0.5000000 0.3480434), wk = 0.0040650 k( 77) = ( 0.6430180 0.5000000 0.3569820), wk = 0.0040650 k( 78) = ( 0.6340794 0.5000000 0.3659206), wk = 0.0040650 k( 79) = ( 0.6251408 0.5000000 0.3748592), wk = 0.0040650 k( 80) = ( 0.6162021 0.5000000 0.3837979), wk = 0.0040650 k( 81) = ( 0.6072635 0.5000000 0.3927365), wk = 0.0040650 k( 82) = ( 0.5983249 0.5000000 0.4016751), wk = 0.0040650 k( 83) = ( 0.5893863 0.5000000 0.4106137), wk = 0.0040650 k( 84) = ( 0.5804476 0.5000000 0.4195524), wk = 0.0040650 k( 85) = ( 0.5715090 0.5000000 0.4284910), wk = 0.0040650 k( 86) = ( 0.5625704 0.5000000 0.4374296), wk = 0.0040650 k( 87) = ( 0.5536317 0.5000000 0.4463682), wk = 0.0040650 k( 88) = ( 0.5446931 0.5000000 0.4553069), wk = 0.0040650 k( 89) = ( 0.5357545 0.5000000 0.4642455), wk = 0.0040650 k( 90) = ( 0.5268159 0.5000000 0.4731841), wk = 0.0040650 k( 91) = ( 0.5178772 0.5000000 0.4821227), wk = 0.0040650 k( 92) = ( 0.5089386 0.5000000 0.4910614), wk = 0.0040650 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040650 k( 94) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040650 k( 95) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0040650 k( 96) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0040650 k( 97) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0040650 k( 98) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0040650 k( 99) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0040650 k( 100) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0040650 k( 101) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0040650 k( 102) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0040650 k( 103) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0040650 k( 104) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0040650 k( 105) = ( 0.3225807 0.3225806 0.3225807), wk = 0.0040650 k( 106) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0040650 k( 107) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0040650 k( 108) = ( 0.2741936 0.2741936 0.2741935), wk = 0.0040650 k( 109) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0040650 k( 110) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0040650 k( 111) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0040650 k( 112) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0040650 k( 113) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0040650 k( 114) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0040650 k( 115) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0040650 k( 116) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0040650 k( 117) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0040650 k( 118) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0040650 k( 119) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0040650 k( 120) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0040650 k( 121) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0040650 k( 122) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0040650 k( 123) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0040650 k( 124) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0040650 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040650 k( 127) = ( 0.0089249 -0.0000000 -0.0089249), wk = 0.0040650 k( 128) = ( 0.0178498 -0.0000000 -0.0178498), wk = 0.0040650 k( 129) = ( 0.0267747 0.0000000 -0.0267747), wk = 0.0040650 k( 130) = ( 0.0356996 0.0000000 -0.0356996), wk = 0.0040650 k( 131) = ( 0.0446245 -0.0000000 -0.0446245), wk = 0.0040650 k( 132) = ( 0.0535494 0.0000000 -0.0535494), wk = 0.0040650 k( 133) = ( 0.0624743 0.0000000 -0.0624742), wk = 0.0040650 k( 134) = ( 0.0713991 0.0000000 -0.0713991), wk = 0.0040650 k( 135) = ( 0.0803240 -0.0000000 -0.0803240), wk = 0.0040650 k( 136) = ( 0.0892489 -0.0000000 -0.0892489), wk = 0.0040650 k( 137) = ( 0.0981738 -0.0000000 -0.0981738), wk = 0.0040650 k( 138) = ( 0.1070987 0.0000000 -0.1070987), wk = 0.0040650 k( 139) = ( 0.1160236 -0.0000000 -0.1160236), wk = 0.0040650 k( 140) = ( 0.1249485 0.0000000 -0.1249485), wk = 0.0040650 k( 141) = ( 0.1338734 0.0000000 -0.1338734), wk = 0.0040650 k( 142) = ( 0.1427983 -0.0000000 -0.1427983), wk = 0.0040650 k( 143) = ( 0.1517232 0.0000000 -0.1517232), wk = 0.0040650 k( 144) = ( 0.1606481 -0.0000000 -0.1606481), wk = 0.0040650 k( 145) = ( 0.1695730 -0.0000000 -0.1695730), wk = 0.0040650 k( 146) = ( 0.1784979 -0.0000000 -0.1784979), wk = 0.0040650 k( 147) = ( 0.1874227 0.0000000 -0.1874227), wk = 0.0040650 k( 148) = ( 0.1963477 -0.0000000 -0.1963477), wk = 0.0040650 k( 149) = ( 0.2052725 -0.0000000 -0.2052725), wk = 0.0040650 k( 150) = ( 0.2141974 -0.0000000 -0.2141974), wk = 0.0040650 k( 151) = ( 0.2231223 -0.0000000 -0.2231223), wk = 0.0040650 k( 152) = ( 0.2320472 -0.0000000 -0.2320472), wk = 0.0040650 k( 153) = ( 0.2409721 -0.0000000 -0.2409721), wk = 0.0040650 k( 154) = ( 0.2498970 -0.0000000 -0.2498970), wk = 0.0040650 k( 155) = ( 0.2588219 0.0000000 -0.2588219), wk = 0.0040650 k( 156) = ( 0.2677468 -0.0000000 -0.2677468), wk = 0.0040650 k( 157) = ( 0.2766717 -0.0000000 -0.2766717), wk = 0.0040650 k( 158) = ( 0.2855966 -0.0000000 -0.2855966), wk = 0.0040650 k( 159) = ( 0.2945215 -0.0000000 -0.2945215), wk = 0.0040650 k( 160) = ( 0.3034464 0.0000000 -0.3034464), wk = 0.0040650 k( 161) = ( 0.3123713 -0.0000000 -0.3123713), wk = 0.0040650 k( 162) = ( 0.3212962 -0.0000000 -0.3212962), wk = 0.0040650 k( 163) = ( 0.3302210 -0.0000000 -0.3302210), wk = 0.0040650 k( 164) = ( 0.3391459 -0.0000000 -0.3391459), wk = 0.0040650 k( 165) = ( 0.3480708 -0.0000000 -0.3480708), wk = 0.0040650 k( 166) = ( 0.3569957 -0.0000000 -0.3569957), wk = 0.0040650 k( 167) = ( 0.3659206 0.0000000 -0.3659206), wk = 0.0040650 k( 168) = ( 0.6340794 0.3659206 0.0000000), wk = 0.0040650 k( 169) = ( 0.6251408 0.3748592 -0.0000000), wk = 0.0040650 k( 170) = ( 0.6162021 0.3837979 -0.0000000), wk = 0.0040650 k( 171) = ( 0.6072635 0.3927365 -0.0000000), wk = 0.0040650 k( 172) = ( 0.5983249 0.4016751 -0.0000000), wk = 0.0040650 k( 173) = ( 0.5893863 0.4106137 -0.0000000), wk = 0.0040650 k( 174) = ( 0.5804476 0.4195524 -0.0000000), wk = 0.0040650 k( 175) = ( 0.5715090 0.4284910 -0.0000000), wk = 0.0040650 k( 176) = ( 0.5625704 0.4374296 -0.0000000), wk = 0.0040650 k( 177) = ( 0.5536317 0.4463682 -0.0000000), wk = 0.0040650 k( 178) = ( 0.5446931 0.4553069 -0.0000000), wk = 0.0040650 k( 179) = ( 0.5357545 0.4642455 -0.0000000), wk = 0.0040650 k( 180) = ( 0.5268159 0.4731841 -0.0000000), wk = 0.0040650 k( 181) = ( 0.5178772 0.4821227 -0.0000000), wk = 0.0040650 k( 182) = ( 0.5089386 0.4910614 -0.0000000), wk = 0.0040650 k( 183) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040650 k( 184) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040650 k( 185) = ( 0.5111733 0.5111733 0.0193201), wk = 0.0040650 k( 186) = ( 0.5223466 0.5223466 0.0386402), wk = 0.0040650 k( 187) = ( 0.5335199 0.5335198 0.0579603), wk = 0.0040650 k( 188) = ( 0.5446931 0.5446931 0.0772804), wk = 0.0040650 k( 189) = ( 0.5558664 0.5558664 0.0966005), wk = 0.0040650 k( 190) = ( 0.5670397 0.5670397 0.1159206), wk = 0.0040650 k( 191) = ( 0.5782130 0.5782130 0.1352407), wk = 0.0040650 k( 192) = ( 0.5893863 0.5893863 0.1545608), wk = 0.0040650 k( 193) = ( 0.6005595 0.6005595 0.1738809), wk = 0.0040650 k( 194) = ( 0.6117328 0.6117328 0.1932010), wk = 0.0040650 k( 195) = ( 0.6229061 0.6229061 0.2125211), wk = 0.0040650 k( 196) = ( 0.6340794 0.6340794 0.2318412), wk = 0.0040650 k( 197) = ( 0.6340794 0.6340794 0.2318412), wk = 0.0040650 k( 198) = ( 0.6289225 0.6289225 0.2421550), wk = 0.0040650 k( 199) = ( 0.6237656 0.6237656 0.2524688), wk = 0.0040650 k( 200) = ( 0.6186087 0.6186087 0.2627826), wk = 0.0040650 k( 201) = ( 0.6134518 0.6134518 0.2730964), wk = 0.0040650 k( 202) = ( 0.6082949 0.6082949 0.2834102), wk = 0.0040650 k( 203) = ( 0.6031380 0.6031380 0.2937240), wk = 0.0040650 k( 204) = ( 0.5979811 0.5979811 0.3040378), wk = 0.0040650 k( 205) = ( 0.5928242 0.5928242 0.3143516), wk = 0.0040650 k( 206) = ( 0.5876673 0.5876673 0.3246654), wk = 0.0040650 k( 207) = ( 0.5825104 0.5825104 0.3349792), wk = 0.0040650 k( 208) = ( 0.5773535 0.5773535 0.3452930), wk = 0.0040650 k( 209) = ( 0.5721966 0.5721966 0.3556068), wk = 0.0040650 k( 210) = ( 0.5670397 0.5670397 0.3659206), wk = 0.0040650 k( 211) = ( 0.5618828 0.5618828 0.3762344), wk = 0.0040650 k( 212) = ( 0.5567259 0.5567259 0.3865482), wk = 0.0040650 k( 213) = ( 0.5515690 0.5515690 0.3968620), wk = 0.0040650 k( 214) = ( 0.5464121 0.5464121 0.4071758), wk = 0.0040650 k( 215) = ( 0.5412552 0.5412552 0.4174896), wk = 0.0040650 k( 216) = ( 0.5360983 0.5360983 0.4278034), wk = 0.0040650 k( 217) = ( 0.5309414 0.5309414 0.4381172), wk = 0.0040650 k( 218) = ( 0.5257845 0.5257845 0.4484310), wk = 0.0040650 k( 219) = ( 0.5206276 0.5206276 0.4587448), wk = 0.0040650 k( 220) = ( 0.5154707 0.5154707 0.4690586), wk = 0.0040650 k( 221) = ( 0.5103138 0.5103138 0.4793724), wk = 0.0040650 k( 222) = ( 0.5051569 0.5051569 0.4896862), wk = 0.0040650 k( 223) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040650 k( 224) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040650 k( 225) = ( 0.5121890 0.0166328 0.0166328), wk = 0.0040650 k( 226) = ( 0.5243781 0.0332655 0.0332655), wk = 0.0040650 k( 227) = ( 0.5365671 0.0498983 0.0498983), wk = 0.0040650 k( 228) = ( 0.5487561 0.0665310 0.0665310), wk = 0.0040650 k( 229) = ( 0.5609452 0.0831638 0.0831638), wk = 0.0040650 k( 230) = ( 0.5731342 0.0997965 0.0997965), wk = 0.0040650 k( 231) = ( 0.5853232 0.1164293 0.1164293), wk = 0.0040650 k( 232) = ( 0.5975123 0.1330620 0.1330620), wk = 0.0040650 k( 233) = ( 0.6097013 0.1496948 0.1496948), wk = 0.0040650 k( 234) = ( 0.6218904 0.1663275 0.1663275), wk = 0.0040650 k( 235) = ( 0.6340794 0.1829603 0.1829603), wk = 0.0040650 k( 236) = ( 0.6462684 0.1995931 0.1995931), wk = 0.0040650 k( 237) = ( 0.6584574 0.2162258 0.2162258), wk = 0.0040650 k( 238) = ( 0.6706465 0.2328586 0.2328586), wk = 0.0040650 k( 239) = ( 0.6828355 0.2494913 0.2494913), wk = 0.0040650 k( 240) = ( 0.6950246 0.2661241 0.2661241), wk = 0.0040650 k( 241) = ( 0.7072136 0.2827568 0.2827568), wk = 0.0040650 k( 242) = ( 0.7194026 0.2993896 0.2993896), wk = 0.0040650 k( 243) = ( 0.7315917 0.3160224 0.3160223), wk = 0.0040650 k( 244) = ( 0.7437807 0.3326551 0.3326551), wk = 0.0040650 k( 245) = ( 0.7559697 0.3492879 0.3492879), wk = 0.0040650 k( 246) = ( 0.7681588 0.3659206 0.3659206), wk = 0.0040650 Dense grid: 94791 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45915 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 320, 44) NL pseudopotentials 0.30 Mb ( 160, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2632) G-vector shells 0.02 Mb ( 2178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 320, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) The potential is recalculated from file : ./Zr3O.save/charge-density.dat Starting wfc are 124 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.6 secs Computing kpt #: 5 total cpu time spent up to now is 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 7.4 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 9.3 secs Computing kpt #: 10 total cpu time spent up to now is 10.2 secs Computing kpt #: 11 total cpu time spent up to now is 11.6 secs Computing kpt #: 12 total cpu time spent up to now is 12.6 secs Computing kpt #: 13 total cpu time spent up to now is 13.6 secs Computing kpt #: 14 total cpu time spent up to now is 14.6 secs Computing kpt #: 15 total cpu time spent up to now is 15.6 secs Computing kpt #: 16 total cpu time spent up to now is 16.6 secs Computing kpt #: 17 total cpu time spent up to now is 17.6 secs Computing kpt #: 18 total cpu time spent up to now is 18.6 secs Computing kpt #: 19 total cpu time spent up to now is 19.7 secs Computing kpt #: 20 total cpu time spent up to now is 20.7 secs Computing kpt #: 21 total cpu time spent up to now is 21.7 secs Computing kpt #: 22 total cpu time spent up to now is 22.8 secs Computing kpt #: 23 total cpu time spent up to now is 23.9 secs Computing kpt #: 24 total cpu time spent up to now is 25.0 secs Computing kpt #: 25 total cpu time spent up to now is 26.1 secs Computing kpt #: 26 total cpu time spent up to now is 27.3 secs Computing kpt #: 27 total cpu time spent up to now is 28.4 secs Computing kpt #: 28 total cpu time spent up to now is 29.5 secs Computing kpt #: 29 total cpu time spent up to now is 30.6 secs Computing kpt #: 30 total cpu time spent up to now is 31.7 secs Computing kpt #: 31 total cpu time spent up to now is 32.8 secs Computing kpt #: 32 total cpu time spent up to now is 33.9 secs Computing kpt #: 33 total cpu time spent up to now is 35.0 secs Computing kpt #: 34 total cpu time spent up to now is 36.0 secs Computing kpt #: 35 total cpu time spent up to now is 37.1 secs Computing kpt #: 36 total cpu time spent up to now is 38.2 secs Computing kpt #: 37 total cpu time spent up to now is 39.3 secs Computing kpt #: 38 total cpu time spent up to now is 40.4 secs Computing kpt #: 39 total cpu time spent up to now is 41.5 secs Computing kpt #: 40 total cpu time spent up to now is 42.8 secs Computing kpt #: 41 total cpu time spent up to now is 43.9 secs Computing kpt #: 42 total cpu time spent up to now is 44.9 secs Computing kpt #: 43 total cpu time spent up to now is 45.9 secs Computing kpt #: 44 total cpu time spent up to now is 46.9 secs Computing kpt #: 45 total cpu time spent up to now is 47.9 secs Computing kpt #: 46 total cpu time spent up to now is 48.9 secs Computing kpt #: 47 total cpu time spent up to now is 49.9 secs Computing kpt #: 48 total cpu time spent up to now is 50.9 secs Computing kpt #: 49 total cpu time spent up to now is 51.9 secs Computing kpt #: 50 total cpu time spent up to now is 52.9 secs Computing kpt #: 51 total cpu time spent up to now is 53.8 secs Computing kpt #: 52 total cpu time spent up to now is 54.8 secs Computing kpt #: 53 total cpu time spent up to now is 55.9 secs Computing kpt #: 54 total cpu time spent up to now is 56.9 secs Computing kpt #: 55 total cpu time spent up to now is 57.9 secs Computing kpt #: 56 total cpu time spent up to now is 58.9 secs Computing kpt #: 57 total cpu time spent up to now is 59.9 secs Computing kpt #: 58 total cpu time spent up to now is 60.9 secs Computing kpt #: 59 total cpu time spent up to now is 61.9 secs Computing kpt #: 60 total cpu time spent up to now is 62.9 secs Computing kpt #: 61 total cpu time spent up to now is 63.8 secs Computing kpt #: 62 total cpu time spent up to now is 64.8 secs Computing kpt #: 63 total cpu time spent up to now is 65.8 secs Computing kpt #: 64 total cpu time spent up to now is 66.8 secs Computing kpt #: 65 total cpu time spent up to now is 67.7 secs Computing kpt #: 66 total cpu time spent up to now is 68.7 secs Computing kpt #: 67 total cpu time spent up to now is 69.6 secs Computing kpt #: 68 total cpu time spent up to now is 70.5 secs Computing kpt #: 69 total cpu time spent up to now is 71.5 secs Computing kpt #: 70 total cpu time spent up to now is 72.3 secs Computing kpt #: 71 total cpu time spent up to now is 73.3 secs Computing kpt #: 72 total cpu time spent up to now is 74.1 secs Computing kpt #: 73 total cpu time spent up to now is 74.9 secs Computing kpt #: 74 total cpu time spent up to now is 75.8 secs Computing kpt #: 75 total cpu time spent up to now is 76.6 secs Computing kpt #: 76 total cpu time spent up to now is 77.5 secs Computing kpt #: 77 total cpu time spent up to now is 78.3 secs Computing kpt #: 78 total cpu time spent up to now is 79.1 secs Computing kpt #: 79 total cpu time spent up to now is 79.9 secs Computing kpt #: 80 total cpu time spent up to now is 80.8 secs Computing kpt #: 81 total cpu time spent up to now is 81.6 secs Computing kpt #: 82 total cpu time spent up to now is 82.4 secs Computing kpt #: 83 total cpu time spent up to now is 83.2 secs Computing kpt #: 84 total cpu time spent up to now is 84.1 secs Computing kpt #: 85 total cpu time spent up to now is 84.9 secs Computing kpt #: 86 total cpu time spent up to now is 85.7 secs Computing kpt #: 87 total cpu time spent up to now is 86.5 secs Computing kpt #: 88 total cpu time spent up to now is 87.3 secs Computing kpt #: 89 total cpu time spent up to now is 88.1 secs Computing kpt #: 90 total cpu time spent up to now is 88.9 secs Computing kpt #: 91 total cpu time spent up to now is 89.7 secs Computing kpt #: 92 total cpu time spent up to now is 90.5 secs Computing kpt #: 93 total cpu time spent up to now is 91.3 secs Computing kpt #: 94 total cpu time spent up to now is 92.1 secs Computing kpt #: 95 total cpu time spent up to now is 92.8 secs Computing kpt #: 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spent up to now is 106.4 secs Computing kpt #: 112 total cpu time spent up to now is 107.3 secs Computing kpt #: 113 total cpu time spent up to now is 108.3 secs Computing kpt #: 114 total cpu time spent up to now is 109.1 secs Computing kpt #: 115 total cpu time spent up to now is 109.9 secs Computing kpt #: 116 total cpu time spent up to now is 110.8 secs Computing kpt #: 117 total cpu time spent up to now is 111.6 secs Computing kpt #: 118 total cpu time spent up to now is 112.5 secs Computing kpt #: 119 total cpu time spent up to now is 113.4 secs Computing kpt #: 120 total cpu time spent up to now is 114.3 secs Computing kpt #: 121 total cpu time spent up to now is 115.2 secs Computing kpt #: 122 total cpu time spent up to now is 116.1 secs Computing kpt #: 123 total cpu time spent up to now is 117.0 secs Computing kpt #: 124 total cpu time spent up to now is 117.9 secs Computing kpt #: 125 total cpu time spent up to now is 118.8 secs Computing kpt #: 126 total cpu time spent up 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Computing kpt #: 157 total cpu time spent up to now is 154.0 secs Computing kpt #: 158 total cpu time spent up to now is 155.0 secs Computing kpt #: 159 total cpu time spent up to now is 156.0 secs Computing kpt #: 160 total cpu time spent up to now is 157.0 secs Computing kpt #: 161 total cpu time spent up to now is 158.0 secs Computing kpt #: 162 total cpu time spent up to now is 159.0 secs Computing kpt #: 163 total cpu time spent up to now is 160.0 secs Computing kpt #: 164 total cpu time spent up to now is 161.0 secs Computing kpt #: 165 total cpu time spent up to now is 161.9 secs Computing kpt #: 166 total cpu time spent up to now is 162.9 secs Computing kpt #: 167 total cpu time spent up to now is 164.0 secs Computing kpt #: 168 total cpu time spent up to now is 165.0 secs Computing kpt #: 169 total cpu time spent up to now is 166.0 secs Computing kpt #: 170 total cpu time spent up to now is 166.9 secs Computing kpt #: 171 total cpu time spent up to now is 167.8 secs Computing kpt #: 172 total cpu time spent up to now is 168.8 secs Computing kpt #: 173 total cpu time spent up to now is 169.7 secs Computing kpt #: 174 total cpu time spent up to now is 170.7 secs Computing kpt #: 175 total cpu time spent up to now is 171.6 secs Computing kpt #: 176 total cpu time spent up to now is 172.6 secs Computing kpt #: 177 total cpu time spent up to now is 173.6 secs Computing kpt #: 178 total cpu time spent up to now is 174.6 secs Computing kpt #: 179 total cpu time spent up to now is 175.6 secs Computing kpt #: 180 total cpu time spent up to now is 176.6 secs Computing kpt #: 181 total cpu time spent up to now is 177.7 secs Computing kpt #: 182 total cpu time spent up to now is 178.8 secs Computing kpt #: 183 total cpu time spent up to now is 180.0 secs Computing kpt #: 184 total cpu time spent up to now is 181.2 secs Computing kpt #: 185 total cpu time spent up to now is 182.3 secs Computing kpt #: 186 total cpu time spent up to now is 183.4 secs Computing kpt #: 187 total cpu time spent up to now is 184.5 secs Computing kpt #: 188 total cpu time spent up to now is 185.6 secs Computing kpt #: 189 total cpu time spent up to now is 186.7 secs Computing kpt #: 190 total cpu time spent up to now is 187.8 secs Computing kpt #: 191 total cpu time spent up to now is 188.8 secs Computing kpt #: 192 total cpu time spent up to now is 189.8 secs Computing kpt #: 193 total cpu time spent up to now is 190.8 secs Computing kpt #: 194 total cpu time spent up to now is 191.8 secs Computing kpt #: 195 total cpu time spent up to now is 192.8 secs Computing kpt #: 196 total cpu time spent up to now is 193.7 secs Computing kpt #: 197 total cpu time spent up to now is 194.7 secs Computing kpt #: 198 total cpu time spent up to now is 195.6 secs Computing kpt #: 199 total cpu time spent up to now is 196.5 secs Computing kpt #: 200 total cpu time spent up to now is 197.4 secs Computing kpt #: 201 total cpu time spent up to now is 198.2 secs Computing kpt #: 202 total cpu time spent up to now is 199.2 secs Computing kpt #: 203 total cpu time spent up to now is 200.0 secs Computing kpt #: 204 total cpu time spent up to now is 200.9 secs Computing kpt #: 205 total cpu time spent up to now is 201.8 secs Computing kpt #: 206 total cpu time spent up to now is 202.7 secs Computing kpt #: 207 total cpu time spent up to now is 203.5 secs Computing kpt #: 208 total cpu time spent up to now is 204.4 secs Computing kpt #: 209 total cpu time spent up to now is 205.2 secs Computing kpt #: 210 total cpu time spent up to now is 206.1 secs Computing kpt #: 211 total cpu time spent up to now is 206.9 secs Computing kpt #: 212 total cpu time spent up to now is 207.7 secs Computing kpt #: 213 total cpu time spent up to now is 208.5 secs Computing kpt #: 214 total cpu time spent up to now is 209.3 secs Computing kpt #: 215 total cpu time spent up to now is 210.1 secs Computing kpt #: 216 total cpu time spent up to now is 211.0 secs Computing kpt #: 217 total cpu time spent up to now is 211.8 secs Computing kpt #: 218 total cpu time spent up to now is 212.6 secs Computing kpt #: 219 total cpu time spent up to now is 213.4 secs Computing kpt #: 220 total cpu time spent up to now is 214.2 secs Computing kpt #: 221 total cpu time spent up to now is 215.0 secs Computing kpt #: 222 total cpu time spent up to now is 215.7 secs Computing kpt #: 223 total cpu time spent up to now is 216.5 secs Computing kpt #: 224 total cpu time spent up to now is 217.6 secs Computing kpt #: 225 total cpu time spent up to now is 218.7 secs Computing kpt #: 226 total cpu time spent up to now is 219.8 secs Computing kpt #: 227 total cpu time spent up to now is 220.9 secs Computing kpt #: 228 total cpu time spent up to now is 221.9 secs Computing kpt #: 229 total cpu time spent up to now is 222.9 secs Computing kpt #: 230 total cpu time spent up to now is 224.0 secs Computing kpt #: 231 total cpu time spent up to now is 225.0 secs Computing kpt #: 232 total cpu time spent up to now is 226.1 secs Computing kpt #: 233 total cpu time spent up to now is 227.1 secs Computing kpt #: 234 total cpu time spent up to now is 228.1 secs Computing kpt #: 235 total cpu time spent up to now is 229.1 secs Computing kpt #: 236 total cpu time spent up to now is 230.1 secs Computing kpt #: 237 total cpu time spent up to now is 231.0 secs Computing kpt #: 238 total cpu time spent up to now is 232.0 secs Computing kpt #: 239 total cpu time spent up to now is 232.9 secs Computing kpt #: 240 total cpu time spent up to now is 233.9 secs Computing kpt #: 241 total cpu time spent up to now is 234.9 secs Computing kpt #: 242 total cpu time spent up to now is 235.8 secs Computing kpt #: 243 total cpu time spent up to now is 236.8 secs Computing kpt #: 244 total cpu time spent up to now is 237.8 secs Computing kpt #: 245 total cpu time spent up to now is 238.7 secs Computing kpt #: 246 total cpu time spent up to now is 239.7 secs ethr = 2.78E-08, avg # of iterations = 34.0 total cpu time spent up to now is 239.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5723 PWs) bands (ev): -11.4268 -11.4268 -10.9906 -10.9906 2.0191 2.0191 2.0303 2.0303 2.1315 2.1315 3.0745 3.0745 3.3538 3.3538 3.3843 3.3843 4.6664 4.6664 7.6838 7.6838 7.9151 7.9151 7.9522 7.9522 8.0393 8.0393 8.6951 8.6951 9.1200 9.1200 9.1661 9.1661 9.2965 9.2965 9.2966 9.2966 9.4904 9.4904 9.8142 9.8142 9.8809 9.8809 9.9251 9.9251 k = 0.0147-0.0104-0.0071 ( 5738 PWs) bands (ev): -11.4266 -11.4266 -10.9908 -10.9908 2.0196 2.0196 2.0307 2.0307 2.1322 2.1322 3.0739 3.0739 3.3528 3.3528 3.3832 3.3832 4.6692 4.6692 7.6830 7.6830 7.9004 7.9004 7.9407 7.9407 8.0650 8.0650 8.6923 8.6923 9.1203 9.1203 9.1655 9.1655 9.2956 9.2956 9.2989 9.2989 9.4875 9.4875 9.8030 9.8030 9.8675 9.8675 9.9512 9.9512 k = 0.0294-0.0208-0.0142 ( 5729 PWs) bands (ev): -11.4259 -11.4259 -10.9915 -10.9915 2.0208 2.0208 2.0319 2.0319 2.1344 2.1344 3.0722 3.0722 3.3497 3.3497 3.3801 3.3801 4.6776 4.6776 7.6804 7.6804 7.8611 7.8611 7.9287 7.9287 8.1146 8.1146 8.6847 8.6847 9.1170 9.1170 9.1671 9.1671 9.2941 9.2941 9.3048 9.3048 9.4790 9.4790 9.7697 9.7697 9.8626 9.8626 9.9939 9.9939 k = 0.0441-0.0313-0.0213 ( 5722 PWs) bands (ev): -11.4247 -11.4247 -10.9927 -10.9927 2.0229 2.0229 2.0341 2.0341 2.1381 2.1381 3.0693 3.0693 3.3447 3.3447 3.3749 3.3749 4.6914 4.6914 7.6762 7.6762 7.8147 7.8147 7.9165 7.9165 8.1700 8.1700 8.6737 8.6737 9.1056 9.1056 9.1721 9.1721 9.2962 9.2962 9.3123 9.3123 9.4651 9.4651 9.7262 9.7262 9.8689 9.8689 10.0383 10.0383 k = 0.0588-0.0417-0.0284 ( 5718 PWs) bands (ev): -11.4230 -11.4230 -10.9943 -10.9943 2.0255 2.0255 2.0373 2.0373 2.1432 2.1432 3.0654 3.0654 3.3376 3.3376 3.3677 3.3677 4.7106 4.7106 7.6702 7.6702 7.7681 7.7681 7.9010 7.9010 8.2271 8.2271 8.6612 8.6612 9.0884 9.0884 9.1725 9.1725 9.3061 9.3061 9.3212 9.3212 9.4462 9.4462 9.6804 9.6804 9.8805 9.8805 10.0824 10.0824 k = 0.0735-0.0521-0.0355 ( 5709 PWs) bands (ev): -11.4208 -11.4208 -10.9964 -10.9964 2.0288 2.0288 2.0417 2.0417 2.1498 2.1498 3.0604 3.0604 3.3285 3.3285 3.3585 3.3585 4.7350 4.7350 7.6626 7.6626 7.7233 7.7233 7.8818 7.8818 8.2838 8.2838 8.6486 8.6486 9.0692 9.0692 9.1622 9.1622 9.3139 9.3139 9.3425 9.3425 9.4229 9.4229 9.6354 9.6354 9.8953 9.8953 10.1251 10.1251 k = 0.0882-0.0625-0.0426 ( 5713 PWs) bands (ev): -11.4182 -11.4182 -10.9989 -10.9989 2.0326 2.0326 2.0473 2.0473 2.1577 2.1577 3.0544 3.0544 3.3176 3.3176 3.3474 3.3474 4.7643 4.7643 7.6522 7.6522 7.6819 7.6819 7.8590 7.8590 8.3384 8.3384 8.6370 8.6370 9.0505 9.0505 9.1429 9.1429 9.3118 9.3118 9.3750 9.3750 9.3989 9.3989 9.5933 9.5933 9.9124 9.9124 10.1661 10.1661 k = 0.1029-0.0730-0.0497 ( 5719 PWs) bands (ev): -11.4151 -11.4151 -11.0019 -11.0019 2.0369 2.0369 2.0542 2.0542 2.1670 2.1670 3.0475 3.0475 3.3048 3.3048 3.3345 3.3345 4.7985 4.7985 7.6314 7.6314 7.6517 7.6517 7.8332 7.8332 8.3888 8.3888 8.6269 8.6269 9.0347 9.0347 9.1177 9.1177 9.3019 9.3019 9.3583 9.3583 9.4271 9.4271 9.5560 9.5560 9.9315 9.9315 10.2050 10.2050 k = 0.1176-0.0834-0.0568 ( 5722 PWs) bands (ev): -11.4116 -11.4116 -11.0053 -11.0053 2.0418 2.0418 2.0622 2.0622 2.1776 2.1776 3.0397 3.0397 3.2904 3.2904 3.3198 3.3198 4.8373 4.8373 7.5971 7.5971 7.6359 7.6359 7.8051 7.8051 8.4326 8.4326 8.6185 8.6185 9.0241 9.0241 9.0891 9.0891 9.2842 9.2842 9.3219 9.3219 9.4730 9.4730 9.5260 9.5260 9.9522 9.9522 10.2417 10.2417 k = 0.1324-0.0938-0.0639 ( 5727 PWs) bands (ev): -11.4076 -11.4076 -11.0092 -11.0092 2.0474 2.0474 2.0714 2.0714 2.1894 2.1894 3.0310 3.0310 3.2742 3.2742 3.3034 3.3034 4.8804 4.8804 7.5626 7.5626 7.6208 7.6208 7.7761 7.7761 8.4671 8.4671 8.6116 8.6116 9.0203 9.0203 9.0587 9.0587 9.2593 9.2593 9.2809 9.2809 9.4899 9.4899 9.5334 9.5334 9.9749 9.9749 10.2759 10.2759 k = 0.1471-0.1042-0.0710 ( 5726 PWs) bands (ev): -11.4032 -11.4032 -11.0135 -11.0135 2.0538 2.0538 2.0818 2.0818 2.2024 2.2024 3.0216 3.0216 3.2565 3.2565 3.2854 3.2854 4.9275 4.9275 7.5303 7.5303 7.6030 7.6030 7.7477 7.7477 8.4898 8.4898 8.6056 8.6056 9.0209 9.0209 9.0306 9.0306 9.2274 9.2274 9.2390 9.2390 9.4711 9.4711 9.5818 9.5818 9.9996 9.9996 10.3075 10.3075 k = 0.1618-0.1147-0.0781 ( 5725 PWs) bands (ev): -11.3984 -11.3984 -11.0182 -11.0182 2.0611 2.0611 2.0932 2.0932 2.2165 2.2165 3.0114 3.0114 3.2373 3.2373 3.2657 3.2657 4.9784 4.9784 7.5007 7.5007 7.5810 7.5810 7.7219 7.7219 8.4999 8.4999 8.5998 8.5998 8.9947 8.9947 9.0328 9.0328 9.1818 9.1818 9.2097 9.2097 9.4534 9.4534 9.6322 9.6322 10.0266 10.0266 10.3363 10.3363 k = 0.1765-0.1251-0.0852 ( 5729 PWs) bands (ev): -11.3932 -11.3932 -11.0233 -11.0233 2.0692 2.0692 2.1057 2.1057 2.2316 2.2316 3.0006 3.0006 3.2167 3.2167 3.2446 3.2446 5.0328 5.0328 7.4739 7.4739 7.5539 7.5539 7.7001 7.7001 8.4981 8.4981 8.5935 8.5935 8.9644 8.9644 9.0331 9.0331 9.1290 9.1290 9.1970 9.1970 9.4387 9.4387 9.6813 9.6813 10.0564 10.0564 10.3623 10.3623 k = 0.1912-0.1355-0.0923 ( 5726 PWs) bands (ev): -11.3875 -11.3875 -11.0288 -11.0288 2.0783 2.0783 2.1192 2.1192 2.2477 2.2477 2.9891 2.9891 3.1948 3.1948 3.2221 3.2221 5.0905 5.0905 7.4498 7.4498 7.5217 7.5217 7.6831 7.6831 8.4865 8.4865 8.5858 8.5858 8.9353 8.9353 9.0163 9.0163 9.0727 9.0727 9.2045 9.2045 9.4291 9.4291 9.7281 9.7281 10.0890 10.0890 10.3854 10.3854 k = 0.2059-0.1459-0.0994 ( 5730 PWs) bands (ev): -11.3815 -11.3815 -11.0346 -11.0346 2.0885 2.0885 2.1336 2.1336 2.2646 2.2646 2.9770 2.9770 3.1718 3.1718 3.1983 3.1983 5.1512 5.1512 7.4282 7.4282 7.4856 7.4856 7.6703 7.6703 8.4674 8.4674 8.5760 8.5760 8.9080 8.9080 8.9843 8.9843 9.0144 9.0144 9.2225 9.2225 9.4298 9.4298 9.7718 9.7718 10.1244 10.1244 10.4056 10.4056 k = 0.2206-0.1564-0.1065 ( 5728 PWs) bands (ev): -11.3751 -11.3751 -11.0409 -11.0409 2.0997 2.0997 2.1491 2.1491 2.2824 2.2824 2.9643 2.9643 3.1476 3.1476 3.1733 3.1733 5.2147 5.2147 7.4087 7.4087 7.4472 7.4472 7.6612 7.6612 8.4430 8.4430 8.5634 8.5634 8.8828 8.8828 8.9425 8.9425 8.9569 8.9569 9.2343 9.2343 9.4483 9.4483 9.8122 9.8122 10.1621 10.1621 10.4228 10.4228 k = 0.2353-0.1668-0.1136 ( 5730 PWs) bands (ev): -11.3684 -11.3684 -11.0475 -11.0475 2.1120 2.1120 2.1654 2.1654 2.3008 2.3008 2.9510 2.9510 3.1223 3.1223 3.1473 3.1473 5.2806 5.2806 7.3879 7.3879 7.4110 7.4110 7.6549 7.6549 8.4149 8.4149 8.5467 8.5467 8.8582 8.8582 8.8908 8.8908 8.9081 8.9081 9.2316 9.2316 9.4873 9.4873 9.8493 9.8493 10.2016 10.2016 10.4367 10.4367 k = 0.2500-0.1772-0.1207 ( 5730 PWs) bands (ev): -11.3613 -11.3613 -11.0544 -11.0544 2.1255 2.1255 2.1827 2.1827 2.3199 2.3199 2.9372 2.9372 3.0961 3.0961 3.1203 3.1203 5.3487 5.3487 7.3549 7.3549 7.3885 7.3885 7.6511 7.6511 8.3843 8.3843 8.5249 8.5249 8.8191 8.8191 8.8515 8.8515 8.8644 8.8644 9.2166 9.2166 9.5416 9.5416 9.8836 9.8836 10.2416 10.2416 10.4471 10.4471 k = 0.2647-0.1876-0.1278 ( 5727 PWs) bands (ev): -11.3539 -11.3539 -11.0616 -11.0616 2.1402 2.1402 2.2008 2.2008 2.3395 2.3395 2.9228 2.9228 3.0689 3.0689 3.0927 3.0927 5.4188 5.4188 7.3140 7.3140 7.3763 7.3763 7.6494 7.6494 8.3523 8.3523 8.4966 8.4966 8.7642 8.7642 8.8193 8.8193 8.8352 8.8352 9.1943 9.1943 9.6046 9.6046 9.9154 9.9154 10.2813 10.2813 10.4539 10.4539 k = 0.2794-0.1981-0.1349 ( 5729 PWs) bands (ev): -11.3462 -11.3462 -11.0692 -11.0692 2.1561 2.1561 2.2197 2.2197 2.3595 2.3595 2.9079 2.9079 3.0408 3.0408 3.0645 3.0645 5.4905 5.4905 7.2714 7.2714 7.3681 7.3681 7.6496 7.6496 8.3195 8.3195 8.4605 8.4605 8.7109 8.7109 8.7776 8.7776 8.8224 8.8224 9.1680 9.1680 9.6722 9.6722 9.9450 9.9450 10.3195 10.3195 10.4569 10.4569 k = 0.2941-0.2085-0.1420 ( 5723 PWs) bands (ev): -11.3382 -11.3382 -11.0770 -11.0770 2.1732 2.1732 2.2395 2.2395 2.3799 2.3799 2.8924 2.8924 3.0117 3.0117 3.0360 3.0360 5.5637 5.5637 7.2286 7.2286 7.3628 7.3628 7.6518 7.6518 8.2863 8.2863 8.4157 8.4157 8.6631 8.6631 8.7369 8.7369 8.8134 8.8134 9.1397 9.1397 9.7418 9.7418 9.9730 9.9730 10.3552 10.3552 10.4564 10.4564 k = 0.3088-0.2189-0.1491 ( 5731 PWs) bands (ev): -11.3300 -11.3300 -11.0851 -11.0851 2.1915 2.1915 2.2600 2.2600 2.4005 2.4005 2.8762 2.8762 2.9817 2.9817 3.0074 3.0074 5.6380 5.6380 7.1859 7.1859 7.3602 7.3602 7.6557 7.6557 8.2531 8.2531 8.3627 8.3627 8.6218 8.6218 8.6976 8.6976 8.8072 8.8072 9.1107 9.1107 9.8116 9.8116 9.9996 9.9996 10.3872 10.3872 10.4534 10.4534 k = 0.3235-0.2293-0.1562 ( 5736 PWs) bands (ev): -11.3215 -11.3215 -11.0935 -11.0935 2.2110 2.2110 2.2812 2.2812 2.4214 2.4214 2.8593 2.8593 2.9509 2.9509 2.9790 2.9790 5.7132 5.7132 7.1434 7.1434 7.3600 7.3600 7.6614 7.6614 8.2200 8.2200 8.3030 8.3030 8.5867 8.5867 8.6602 8.6602 8.8032 8.8032 9.0816 9.0816 9.8803 9.8803 10.0252 10.0252 10.4118 10.4118 10.4518 10.4518 k = 0.3382-0.2398-0.1633 ( 5735 PWs) bands (ev): -11.3127 -11.3127 -11.1021 -11.1021 2.2318 2.2318 2.3032 2.3032 2.4423 2.4423 2.8416 2.8416 2.9193 2.9193 2.9510 2.9510 5.7889 5.7889 7.1011 7.1011 7.3623 7.3623 7.6688 7.6688 8.1872 8.1872 8.2388 8.2388 8.5565 8.5565 8.6248 8.6248 8.8010 8.8010 9.0533 9.0533 9.9465 9.9465 10.0502 10.0502 10.4192 10.4192 10.4622 10.4622 k = 0.3529-0.2502-0.1704 ( 5735 PWs) bands (ev): -11.3038 -11.3038 -11.1109 -11.1109 2.2537 2.2537 2.3258 2.3258 2.4632 2.4632 2.8230 2.8230 2.8873 2.8873 2.9235 2.9235 5.8650 5.8650 7.0588 7.0588 7.3671 7.3671 7.6778 7.6778 8.1536 8.1536 8.1732 8.1732 8.5303 8.5303 8.5917 8.5917 8.8003 8.8003 9.0261 9.0261 10.0078 10.0078 10.0758 10.0758 10.4131 10.4131 10.4820 10.4820 k = 0.3676-0.2606-0.1775 ( 5738 PWs) bands (ev): -11.2946 -11.2946 -11.1199 -11.1199 2.2768 2.2768 2.3490 2.3490 2.4839 2.4839 2.8034 2.8034 2.8549 2.8549 2.8967 2.8967 5.9411 5.9411 7.0164 7.0164 7.3743 7.3743 7.6884 7.6884 8.1012 8.1012 8.1261 8.1261 8.5073 8.5073 8.5610 8.5610 8.8009 8.8009 9.0003 9.0003 10.0592 10.0592 10.1060 10.1060 10.4039 10.4039 10.5019 10.5019 k = 0.3824-0.2710-0.1846 ( 5738 PWs) bands (ev): -11.2853 -11.2853 -11.1291 -11.1291 2.3010 2.3010 2.3728 2.3728 2.5044 2.5044 2.7827 2.7827 2.8224 2.8224 2.8707 2.8707 6.0168 6.0168 6.9736 6.9736 7.3840 7.3840 7.7004 7.7004 8.0347 8.0347 8.0942 8.0942 8.4871 8.4871 8.5330 8.5330 8.8026 8.8026 8.9763 8.9763 10.0938 10.0938 10.1458 10.1458 10.3958 10.3958 10.5195 10.5195 k = 0.3971-0.2815-0.1917 ( 5736 PWs) bands (ev): -11.2759 -11.2759 -11.1385 -11.1385 2.3262 2.3262 2.3971 2.3971 2.5245 2.5245 2.7607 2.7607 2.7903 2.7903 2.8457 2.8457 6.0919 6.0919 6.9300 6.9300 7.3964 7.3964 7.7134 7.7134 7.9694 7.9694 8.0636 8.0636 8.4694 8.4694 8.5077 8.5077 8.8053 8.8053 8.9541 8.9541 10.1172 10.1172 10.1873 10.1873 10.3916 10.3916 10.5341 10.5341 k = 0.4118-0.2919-0.1988 ( 5742 PWs) bands (ev): -11.2663 -11.2663 -11.1480 -11.1480 2.3524 2.3524 2.4218 2.4218 2.5436 2.5436 2.7375 2.7375 2.7590 2.7590 2.8217 2.8217 6.1661 6.1661 6.8853 6.8853 7.4115 7.4115 7.7265 7.7265 7.9074 7.9074 8.0338 8.0338 8.4541 8.4541 8.4853 8.4853 8.8089 8.8089 8.9338 8.9338 10.1361 10.1361 10.2201 10.2201 10.3951 10.3951 10.5454 10.5455 k = 0.4265-0.3023-0.2059 ( 5740 PWs) bands (ev): -11.2566 -11.2566 -11.1576 -11.1576 2.3795 2.3795 2.4468 2.4468 2.5612 2.5612 2.7132 2.7132 2.7294 2.7294 2.7988 2.7988 6.2390 6.2390 6.8390 6.8390 7.4297 7.4297 7.7368 7.7368 7.8525 7.8525 8.0047 8.0047 8.4413 8.4413 8.4660 8.4660 8.8134 8.8134 8.9154 8.9154 10.1528 10.1528 10.2393 10.2393 10.4089 10.4089 10.5531 10.5531 k = 0.4412-0.3127-0.2130 ( 5746 PWs) bands (ev): -11.2468 -11.2468 -11.1674 -11.1674 2.4072 2.4072 2.4719 2.4719 2.5754 2.5754 2.6884 2.6884 2.7030 2.7030 2.7769 2.7769 6.3103 6.3103 6.7909 6.7909 7.4511 7.4511 7.7329 7.7329 7.8167 7.8167 7.9763 7.9763 8.4310 8.4310 8.4498 8.4498 8.8187 8.8187 8.8989 8.8989 10.1678 10.1678 10.2457 10.2457 10.4314 10.4314 10.5568 10.5568 k = 0.4559-0.3232-0.2201 ( 5748 PWs) bands (ev): -11.2369 -11.2369 -11.1772 -11.1772 2.4355 2.4355 2.4966 2.4966 2.5828 2.5828 2.6638 2.6638 2.6837 2.6837 2.7559 2.7559 6.3796 6.3796 6.7404 6.7404 7.4761 7.4761 7.7013 7.7013 7.8138 7.8138 7.9486 7.9486 8.4233 8.4233 8.4368 8.4368 8.8248 8.8248 8.8842 8.8842 10.1816 10.1816 10.2436 10.2436 10.4579 10.4579 10.5563 10.5563 k = 0.4706-0.3336-0.2272 ( 5750 PWs) bands (ev): -11.2269 -11.2269 -11.1871 -11.1871 2.4638 2.4638 2.5189 2.5189 2.5797 2.5797 2.6388 2.6388 2.6779 2.6779 2.7358 2.7358 6.4466 6.4466 6.6873 6.6873 7.5047 7.5047 7.6579 7.6579 7.8284 7.8284 7.9218 7.9218 8.4182 8.4182 8.4270 8.4270 8.8319 8.8319 8.8710 8.8710 10.1944 10.1944 10.2369 10.2369 10.4841 10.4841 10.5512 10.5512 k = 0.4853-0.3440-0.2343 ( 5744 PWs) bands (ev): -11.2170 -11.2170 -11.1970 -11.1970 2.4915 2.4915 2.5297 2.5297 2.5760 2.5760 2.6138 2.6138 2.6851 2.6851 2.7167 2.7167 6.5110 6.5110 6.6315 6.6315 7.5373 7.5373 7.6144 7.6144 7.8486 7.8486 7.8960 7.8960 8.4160 8.4160 8.4202 8.4202 8.8399 8.8399 8.8594 8.8594 10.2064 10.2064 10.2279 10.2279 10.5074 10.5074 10.5413 10.5413 k = 0.5000-0.3544-0.2414 ( 5740 PWs) bands (ev): -11.2070 -11.2070 -11.2070 -11.2070 2.5162 2.5162 2.5162 2.5162 2.5905 2.5905 2.5906 2.5906 2.6993 2.6993 2.6994 2.6994 6.5727 6.5727 6.5727 6.5727 7.5739 7.5739 7.5740 7.5740 7.8714 7.8714 7.8715 7.8715 8.4166 8.4166 8.4166 8.4166 8.8490 8.8490 8.8491 8.8491 10.2176 10.2176 10.2177 10.2177 10.5267 10.5267 10.5267 10.5267 k = 0.5000-0.3544-0.2414 ( 5740 PWs) bands (ev): -11.2070 -11.2070 -11.2070 -11.2070 2.5162 2.5162 2.5162 2.5162 2.5905 2.5905 2.5906 2.5906 2.6993 2.6993 2.6994 2.6994 6.5727 6.5727 6.5727 6.5727 7.5739 7.5739 7.5740 7.5740 7.8714 7.8714 7.8715 7.8715 8.4166 8.4166 8.4166 8.4166 8.8490 8.8490 8.8491 8.8491 10.2176 10.2176 10.2177 10.2177 10.5267 10.5267 10.5267 10.5267 k = 0.5000-0.3435-0.2574 ( 5744 PWs) bands (ev): -11.2072 -11.2072 -11.2068 -11.2068 2.5110 2.5110 2.5122 2.5122 2.5903 2.5903 2.5915 2.5915 2.7025 2.7025 2.7052 2.7052 6.5731 6.5731 6.5734 6.5734 7.5737 7.5737 7.5741 7.5741 7.8690 7.8690 7.8706 7.8706 8.4167 8.4167 8.4170 8.4170 8.8474 8.8474 8.8510 8.8510 10.2178 10.2178 10.2187 10.2187 10.5243 10.5243 10.5262 10.5262 k = 0.5000-0.3326-0.2735 ( 5744 PWs) bands (ev): -11.2074 -11.2074 -11.2065 -11.2065 2.4980 2.4980 2.5001 2.5001 2.5907 2.5907 2.5928 2.5928 2.7139 2.7139 2.7188 2.7188 6.5747 6.5747 6.5751 6.5751 7.5733 7.5733 7.5742 7.5742 7.8634 7.8634 7.8666 7.8666 8.4173 8.4173 8.4178 8.4178 8.8461 8.8461 8.8533 8.8533 10.2191 10.2191 10.2209 10.2209 10.5191 10.5191 10.5227 10.5227 k = 0.5000-0.3217-0.2895 ( 5738 PWs) bands (ev): -11.2076 -11.2076 -11.2063 -11.2063 2.4799 2.4799 2.4825 2.4825 2.5914 2.5914 2.5941 2.5941 2.7312 2.7312 2.7376 2.7376 6.5773 6.5773 6.5780 6.5780 7.5728 7.5728 7.5741 7.5741 7.8549 7.8549 7.8596 7.8596 8.4183 8.4183 8.4191 8.4191 8.8451 8.8451 8.8556 8.8556 10.2215 10.2215 10.2240 10.2240 10.5114 10.5114 10.5166 10.5166 k = 0.5000-0.3107-0.3056 ( 5742 PWs) bands (ev): -11.2077 -11.2077 -11.2060 -11.2060 2.4588 2.4588 2.4616 2.4616 2.5923 2.5923 2.5955 2.5955 2.7522 2.7522 2.7596 2.7596 6.5811 6.5811 6.5820 6.5820 7.5720 7.5720 7.5736 7.5736 7.8440 7.8440 7.8499 7.8499 8.4198 8.4198 8.4207 8.4207 8.8440 8.8440 8.8577 8.8577 10.2248 10.2248 10.2278 10.2278 10.5017 10.5017 10.5081 10.5082 k = 0.5000-0.2998-0.3216 ( 5744 PWs) bands (ev): -11.2078 -11.2078 -11.2057 -11.2057 2.4363 2.4363 2.4390 2.4390 2.5933 2.5933 2.5970 2.5970 2.7753 2.7753 2.7835 2.7835 6.5860 6.5860 6.5871 6.5871 7.5706 7.5706 7.5726 7.5726 7.8313 7.8313 7.8382 7.8382 8.4217 8.4217 8.4228 8.4228 8.8427 8.8427 8.8592 8.8592 10.2285 10.2285 10.2316 10.2316 10.4904 10.4904 10.4979 10.4979 k = 0.5000-0.2889-0.3377 ( 5734 PWs) bands (ev): -11.2079 -11.2079 -11.2054 -11.2054 2.4130 2.4130 2.4156 2.4156 2.5945 2.5945 2.5986 2.5986 2.7996 2.7996 2.8084 2.8084 6.5921 6.5921 6.5933 6.5933 7.5685 7.5685 7.5708 7.5708 7.8173 7.8173 7.8250 7.8250 8.4240 8.4240 8.4251 8.4251 8.8408 8.8408 8.8599 8.8599 10.2320 10.2320 10.2349 10.2349 10.4787 10.4787 10.4866 10.4866 k = 0.5000-0.2779-0.3537 ( 5730 PWs) bands (ev): -11.2080 -11.2080 -11.2051 -11.2051 2.3896 2.3896 2.3920 2.3920 2.5958 2.5958 2.6004 2.6004 2.8244 2.8244 2.8336 2.8336 6.5993 6.5993 6.6007 6.6007 7.5654 7.5654 7.5679 7.5679 7.8029 7.8029 7.8110 7.8110 8.4266 8.4266 8.4279 8.4279 8.8379 8.8379 8.8593 8.8593 10.2343 10.2343 10.2364 10.2364 10.4676 10.4676 10.4754 10.4754 k = 0.5000-0.2670-0.3698 ( 5738 PWs) bands (ev): -11.2081 -11.2081 -11.2048 -11.2048 2.3664 2.3664 2.3685 2.3685 2.5973 2.5973 2.6022 2.6022 2.8493 2.8493 2.8589 2.8589 6.6077 6.6077 6.6092 6.6092 7.5609 7.5609 7.5635 7.5635 7.7888 7.7888 7.7970 7.7970 8.4297 8.4297 8.4310 8.4310 8.8339 8.8339 8.8573 8.8573 10.2342 10.2342 10.2349 10.2349 10.4585 10.4585 10.4656 10.4656 k = 0.5000-0.2561-0.3858 ( 5736 PWs) bands (ev): -11.2082 -11.2082 -11.2044 -11.2044 2.3437 2.3437 2.3454 2.3454 2.5989 2.5989 2.6042 2.6042 2.8740 2.8740 2.8839 2.8839 6.6174 6.6174 6.6189 6.6189 7.5546 7.5546 7.5572 7.5572 7.7757 7.7757 7.7837 7.7837 8.4331 8.4331 8.4345 8.4345 8.8285 8.8285 8.8535 8.8535 10.2289 10.2289 10.2302 10.2302 10.4531 10.4531 10.4588 10.4588 k = 0.5000-0.2451-0.4019 ( 5736 PWs) bands (ev): -11.2082 -11.2082 -11.2041 -11.2041 2.3216 2.3216 2.3229 2.3229 2.6006 2.6006 2.6063 2.6063 2.8982 2.8982 2.9084 2.9084 6.6282 6.6282 6.6297 6.6297 7.5463 7.5463 7.5488 7.5488 7.7642 7.7642 7.7717 7.7717 8.4370 8.4370 8.4385 8.4385 8.8216 8.8216 8.8478 8.8478 10.2175 10.2175 10.2212 10.2212 10.4521 10.4521 10.4561 10.4561 k = 0.5000-0.2342-0.4179 ( 5746 PWs) bands (ev): -11.2082 -11.2082 -11.2038 -11.2038 2.3003 2.3003 2.3012 2.3012 2.6025 2.6025 2.6086 2.6086 2.9218 2.9218 2.9322 2.9322 6.6403 6.6403 6.6418 6.6418 7.5358 7.5358 7.5380 7.5380 7.7547 7.7547 7.7614 7.7614 8.4414 8.4414 8.4429 8.4429 8.8129 8.8129 8.8403 8.8403 10.2006 10.2006 10.2067 10.2067 10.4558 10.4558 10.4579 10.4579 k = 0.5000-0.2233-0.4340 ( 5756 PWs) bands (ev): -11.2082 -11.2082 -11.2034 -11.2034 2.2799 2.2799 2.2805 2.2805 2.6044 2.6044 2.6108 2.6108 2.9446 2.9446 2.9552 2.9552 6.6536 6.6536 6.6550 6.6550 7.5232 7.5232 7.5250 7.5250 7.7473 7.7473 7.7530 7.7530 8.4463 8.4463 8.4479 8.4479 8.8025 8.8025 8.8308 8.8308 10.1788 10.1788 10.1871 10.1871 10.4634 10.4634 10.4638 10.4638 k = 0.5000-0.2124-0.4500 ( 5760 PWs) bands (ev): -11.2082 -11.2082 -11.2031 -11.2031 2.2605 2.2605 2.2607 2.2607 2.6064 2.6064 2.6132 2.6132 2.9664 2.9664 2.9772 2.9772 6.6681 6.6681 6.6694 6.6694 7.5086 7.5086 7.5101 7.5101 7.7419 7.7419 7.7466 7.7466 8.4519 8.4519 8.4534 8.4534 8.7905 8.7905 8.8194 8.8194 10.1533 10.1533 10.1634 10.1634 10.4729 10.4729 10.4739 10.4739 k = 0.5000-0.2014-0.4661 ( 5756 PWs) bands (ev): -11.2082 -11.2082 -11.2028 -11.2028 2.2421 2.2421 2.2422 2.2422 2.6084 2.6084 2.6155 2.6155 2.9873 2.9873 2.9982 2.9982 6.6838 6.6838 6.6849 6.6849 7.4924 7.4924 7.4936 7.4936 7.7382 7.7382 7.7419 7.7419 8.4581 8.4581 8.4597 8.4597 8.7768 8.7768 8.8062 8.8062 10.1250 10.1250 10.1365 10.1365 10.4841 10.4841 10.4863 10.4863 k = 0.5000-0.1905-0.4821 ( 5758 PWs) bands (ev): -11.2082 -11.2082 -11.2025 -11.2025 2.2247 2.2247 2.2251 2.2251 2.6105 2.6105 2.6178 2.6178 3.0070 3.0070 3.0180 3.0180 6.7007 6.7007 6.7016 6.7016 7.4750 7.4750 7.4760 7.4760 7.7360 7.7360 7.7386 7.7386 8.4651 8.4651 8.4667 8.4667 8.7618 8.7618 8.7915 8.7915 10.0949 10.0949 10.1075 10.1075 10.4964 10.4964 10.4996 10.4996 k = 0.5000-0.1796-0.4982 ( 5766 PWs) bands (ev): -11.2082 -11.2082 -11.2022 -11.2022 2.2085 2.2085 2.2092 2.2092 2.6125 2.6125 2.6201 2.6201 3.0254 3.0254 3.0365 3.0365 6.7186 6.7186 6.7193 6.7193 7.4568 7.4568 7.4577 7.4577 7.7348 7.7348 7.7364 7.7364 8.4726 8.4726 8.4744 8.4744 8.7456 8.7456 8.7754 8.7754 10.0637 10.0637 10.0773 10.0773 10.5089 10.5089 10.5131 10.5131 k = 0.5000-0.1686-0.5142 ( 5766 PWs) bands (ev): -11.2082 -11.2082 -11.2019 -11.2019 2.1936 2.1936 2.1946 2.1946 2.6145 2.6145 2.6223 2.6223 3.0426 3.0426 3.0537 3.0537 6.7376 6.7376 6.7380 6.7380 7.4383 7.4383 7.4392 7.4392 7.7344 7.7344 7.7350 7.7350 8.4808 8.4808 8.4827 8.4827 8.7285 8.7285 8.7583 8.7583 10.0322 10.0322 10.0464 10.0464 10.5210 10.5210 10.5263 10.5263 k = 0.5000-0.1577-0.5303 ( 5768 PWs) bands (ev): -11.2081 -11.2081 -11.2016 -11.2016 2.1801 2.1801 2.1813 2.1813 2.6164 2.6164 2.6244 2.6244 3.0583 3.0583 3.0694 3.0694 6.7575 6.7575 6.7576 6.7576 7.4196 7.4196 7.4207 7.4207 7.7343 7.7343 7.7346 7.7346 8.4892 8.4892 8.4914 8.4914 8.7112 8.7112 8.7407 8.7407 10.0008 10.0008 10.0156 10.0156 10.5320 10.5320 10.5385 10.5385 k = 0.5000-0.1468-0.5463 ( 5766 PWs) bands (ev): -11.2081 -11.2081 -11.2013 -11.2013 2.1679 2.1679 2.1694 2.1694 2.6182 2.6182 2.6264 2.6264 3.0726 3.0726 3.0837 3.0837 6.7780 6.7780 6.7783 6.7783 7.4011 7.4011 7.4024 7.4024 7.7342 7.7342 7.7353 7.7353 8.4974 8.4974 8.5003 8.5003 8.6942 8.6942 8.7231 8.7231 9.9700 9.9700 9.9852 9.9852 10.5416 10.5416 10.5494 10.5494 k = 0.5000-0.1358-0.5624 ( 5750 PWs) bands (ev): -11.2081 -11.2081 -11.2011 -11.2011 2.1572 2.1572 2.1589 2.1589 2.6199 2.6199 2.6282 2.6282 3.0854 3.0854 3.0965 3.0965 6.7990 6.7990 6.7997 6.7997 7.3830 7.3830 7.3845 7.3845 7.7345 7.7345 7.7364 7.7364 8.5046 8.5046 8.5087 8.5087 8.6787 8.6787 8.7063 8.7063 9.9401 9.9401 9.9557 9.9557 10.5492 10.5492 10.5586 10.5586 k = 0.5000-0.1249-0.5784 ( 5748 PWs) bands (ev): -11.2080 -11.2080 -11.2009 -11.2009 2.1479 2.1479 2.1498 2.1498 2.6214 2.6214 2.6298 2.6298 3.0965 3.0965 3.1076 3.1076 6.8205 6.8205 6.8217 6.8217 7.3653 7.3653 7.3672 7.3672 7.7354 7.7354 7.7380 7.7380 8.5094 8.5094 8.5156 8.5156 8.6661 8.6661 8.6914 8.6914 9.9117 9.9117 9.9274 9.9274 10.5546 10.5546 10.5658 10.5658 k = 0.5000-0.1140-0.5945 ( 5758 PWs) bands (ev): -11.2080 -11.2080 -11.2007 -11.2007 2.1401 2.1401 2.1421 2.1421 2.6227 2.6227 2.6312 2.6312 3.1061 3.1061 3.1171 3.1171 6.8423 6.8423 6.8439 6.8439 7.3483 7.3483 7.3506 7.3506 7.7369 7.7369 7.7402 7.7402 8.5103 8.5103 8.5198 8.5198 8.6583 8.6583 8.6801 8.6801 9.8848 9.8848 9.9007 9.9007 10.5574 10.5574 10.5706 10.5706 k = 0.5000-0.1031-0.6105 ( 5752 PWs) bands (ev): -11.2080 -11.2080 -11.2005 -11.2005 2.1338 2.1338 2.1359 2.1359 2.6239 2.6239 2.6324 2.6324 3.1141 3.1141 3.1250 3.1250 6.8639 6.8639 6.8661 6.8661 7.3322 7.3322 7.3349 7.3349 7.7391 7.7391 7.7432 7.7432 8.5058 8.5058 8.5196 8.5196 8.6566 8.6566 8.6739 8.6739 9.8599 9.8599 9.8759 9.8759 10.5573 10.5573 10.5726 10.5726 k = 0.5000-0.0921-0.6266 ( 5746 PWs) bands (ev): -11.2079 -11.2079 -11.2004 -11.2004 2.1290 2.1290 2.1312 2.1312 2.6247 2.6247 2.6332 2.6332 3.1203 3.1203 3.1311 3.1311 6.8851 6.8851 6.8877 6.8877 7.3173 7.3173 7.3204 7.3204 7.7423 7.7423 7.7471 7.7471 8.4960 8.4960 8.5141 8.5141 8.6613 8.6613 8.6740 8.6740 9.8372 9.8372 9.8533 9.8533 10.5541 10.5541 10.5717 10.5717 k = 0.5000-0.0812-0.6427 ( 5746 PWs) bands (ev): -11.2079 -11.2079 -11.2003 -11.2003 2.1256 2.1256 2.1279 2.1279 2.6254 2.6254 2.6338 2.6338 3.1249 3.1249 3.1356 3.1356 6.9052 6.9052 6.9084 6.9084 7.3038 7.3038 7.3074 7.3074 7.7466 7.7466 7.7520 7.7520 8.4820 8.4820 8.5036 8.5036 8.6713 8.6713 8.6800 8.6800 9.8168 9.8168 9.8329 9.8329 10.5474 10.5474 10.5674 10.5674 k = 0.5000-0.0703-0.6587 ( 5748 PWs) bands (ev): -11.2079 -11.2079 -11.2002 -11.2002 2.1237 2.1237 2.1261 2.1261 2.6257 2.6257 2.6341 2.6341 3.1278 3.1278 3.1383 3.1383 6.9236 6.9236 6.9274 6.9274 7.2924 7.2924 7.2965 7.2965 7.7522 7.7522 7.7583 7.7583 8.4653 8.4653 8.4894 8.4894 8.6850 8.6850 8.6907 8.6907 9.7990 9.7990 9.8151 9.8151 10.5373 10.5373 10.5596 10.5596 k = 0.7682 0.0683-0.3067 ( 5748 PWs) bands (ev): -11.2079 -11.2079 -11.2002 -11.2002 2.1237 2.1237 2.1260 2.1260 2.6257 2.6257 2.6341 2.6341 3.1278 3.1278 3.1383 3.1383 6.9236 6.9236 6.9273 6.9273 7.2925 7.2925 7.2966 7.2966 7.7522 7.7522 7.7583 7.7583 8.4652 8.4652 8.4893 8.4893 8.6851 8.6851 8.6908 8.6908 9.7990 9.7990 9.8151 9.8151 10.5372 10.5372 10.5596 10.5596 k = 0.7592 0.0747-0.2906 ( 5758 PWs) bands (ev): -11.2079 -11.2079 -11.2002 -11.2002 2.1233 2.1233 2.1256 2.1256 2.6258 2.6258 2.6341 2.6341 3.1290 3.1290 3.1393 3.1393 6.9394 6.9394 6.9437 6.9437 7.2839 7.2839 7.2885 7.2885 7.7593 7.7593 7.7660 7.7660 8.4470 8.4470 8.4727 8.4727 8.7014 8.7014 8.7049 8.7049 9.7838 9.7838 9.7998 9.7998 10.5234 10.5234 10.5480 10.5480 k = 0.7503 0.0810-0.2746 ( 5762 PWs) bands (ev): -11.2079 -11.2079 -11.2002 -11.2002 2.1244 2.1244 2.1267 2.1267 2.6255 2.6255 2.6337 2.6337 3.1284 3.1284 3.1386 3.1386 6.9517 6.9517 6.9565 6.9565 7.2791 7.2791 7.2841 7.2841 7.7680 7.7680 7.7752 7.7752 8.4283 8.4283 8.4549 8.4549 8.7193 8.7193 8.7212 8.7212 9.7713 9.7713 9.7873 9.7873 10.5059 10.5059 10.5326 10.5326 k = 0.7413 0.0874-0.2585 ( 5758 PWs) bands (ev): -11.2080 -11.2080 -11.2002 -11.2002 2.1269 2.1269 2.1292 2.1292 2.6250 2.6250 2.6329 2.6329 3.1262 3.1262 3.1362 3.1362 6.9594 6.9594 6.9645 6.9645 7.2790 7.2790 7.2843 7.2843 7.7784 7.7784 7.7862 7.7862 8.4095 8.4095 8.4365 8.4365 8.7384 8.7384 8.7391 8.7391 9.7615 9.7615 9.7775 9.7775 10.4849 10.4849 10.5134 10.5134 k = 0.7324 0.0937-0.2424 ( 5752 PWs) bands (ev): -11.2080 -11.2080 -11.2003 -11.2003 2.1308 2.1308 2.1330 2.1330 2.6241 2.6241 2.6318 2.6318 3.1223 3.1223 3.1321 3.1321 6.9620 6.9620 6.9671 6.9671 7.2844 7.2844 7.2898 7.2898 7.7905 7.7905 7.7988 7.7988 8.3911 8.3911 8.4182 8.4182 8.7579 8.7579 8.7582 8.7582 9.7545 9.7545 9.7703 9.7703 10.4605 10.4605 10.4905 10.4905 k = 0.7235 0.1000-0.2263 ( 5772 PWs) bands (ev): -11.2080 -11.2080 -11.2003 -11.2003 2.1362 2.1362 2.1382 2.1382 2.6229 2.6229 2.6304 2.6304 3.1168 3.1168 3.1263 3.1263 6.9592 6.9592 6.9641 6.9641 7.2954 7.2954 7.3008 7.3008 7.8043 7.8043 7.8130 7.8130 8.3733 8.3733 8.4001 8.4001 8.7775 8.7775 8.7786 8.7786 9.7499 9.7499 9.7656 9.7656 10.4331 10.4331 10.4642 10.4642 k = 0.7145 0.1064-0.2102 ( 5768 PWs) bands (ev): -11.2081 -11.2081 -11.2005 -11.2005 2.1429 2.1429 2.1448 2.1448 2.6214 2.6214 2.6286 2.6286 3.1096 3.1096 3.1189 3.1189 6.9514 6.9514 6.9560 6.9560 7.3117 7.3117 7.3168 7.3168 7.8198 7.8198 7.8289 7.8289 8.3562 8.3562 8.3826 8.3826 8.7976 8.7976 8.7993 8.7993 9.7477 9.7477 9.7633 9.7633 10.4029 10.4029 10.4348 10.4348 k = 0.7056 0.1127-0.1941 ( 5770 PWs) bands (ev): -11.2081 -11.2081 -11.2006 -11.2006 2.1509 2.1509 2.1527 2.1527 2.6196 2.6196 2.6265 2.6265 3.1009 3.1009 3.1099 3.1099 6.9393 6.9393 6.9435 6.9435 7.3323 7.3323 7.3372 7.3372 7.8368 7.8368 7.8462 7.8462 8.3400 8.3400 8.3657 8.3657 8.8181 8.8181 8.8203 8.8203 9.7476 9.7476 9.7630 9.7630 10.3704 10.3704 10.4027 10.4027 k = 0.6966 0.1190-0.1780 ( 5766 PWs) bands (ev): -11.2082 -11.2082 -11.2008 -11.2008 2.1602 2.1602 2.1619 2.1619 2.6175 2.6175 2.6242 2.6242 3.0906 3.0906 3.0994 3.0994 6.9240 6.9240 6.9277 6.9277 7.3566 7.3566 7.3612 7.3612 7.8552 7.8552 7.8648 7.8648 8.3247 8.3247 8.3495 8.3495 8.8391 8.8391 8.8417 8.8417 9.7493 9.7493 9.7644 9.7644 10.3360 10.3360 10.3684 10.3684 k = 0.6877 0.1254-0.1619 ( 5770 PWs) bands (ev): -11.2082 -11.2082 -11.2010 -11.2010 2.1708 2.1708 2.1722 2.1722 2.6152 2.6152 2.6215 2.6215 3.0789 3.0789 3.0873 3.0873 6.9061 6.9061 6.9094 6.9094 7.3837 7.3837 7.3880 7.3880 7.8747 7.8747 7.8846 7.8846 8.3102 8.3102 8.3342 8.3342 8.8605 8.8605 8.8634 8.8634 9.7523 9.7523 9.7672 9.7672 10.3002 10.3002 10.3324 10.3324 k = 0.6788 0.1317-0.1458 ( 5768 PWs) bands (ev): -11.2083 -11.2083 -11.2013 -11.2013 2.1825 2.1825 2.1838 2.1838 2.6126 2.6126 2.6185 2.6185 3.0657 3.0657 3.0739 3.0739 6.8865 6.8865 6.8894 6.8894 7.4128 7.4128 7.4169 7.4169 7.8952 7.8952 7.9052 7.9052 8.2968 8.2968 8.3196 8.3196 8.8824 8.8824 8.8856 8.8856 9.7562 9.7562 9.7709 9.7709 10.2634 10.2634 10.2950 10.2950 k = 0.6698 0.1380-0.1297 ( 5766 PWs) bands (ev): -11.2084 -11.2084 -11.2015 -11.2015 2.1955 2.1955 2.1965 2.1965 2.6099 2.6099 2.6154 2.6154 3.0513 3.0513 3.0591 3.0591 6.8658 6.8658 6.8683 6.8683 7.4435 7.4435 7.4475 7.4475 7.9165 7.9165 7.9266 7.9266 8.2842 8.2842 8.3059 8.3059 8.9049 8.9049 8.9082 8.9082 9.7607 9.7607 9.7751 9.7751 10.2259 10.2259 10.2569 10.2569 k = 0.6609 0.1444-0.1136 ( 5754 PWs) bands (ev): -11.2084 -11.2084 -11.2018 -11.2018 2.2095 2.2095 2.2103 2.2103 2.6069 2.6069 2.6121 2.6121 3.0355 3.0355 3.0430 3.0430 6.8445 6.8445 6.8466 6.8466 7.4752 7.4752 7.4791 7.4791 7.9383 7.9383 7.9483 7.9483 8.2727 8.2727 8.2930 8.2930 8.9279 8.9279 8.9314 8.9314 9.7652 9.7652 9.7793 9.7793 10.1883 10.1883 10.2184 10.2184 k = 0.6520 0.1507-0.0976 ( 5750 PWs) bands (ev): -11.2085 -11.2085 -11.2021 -11.2021 2.2246 2.2246 2.2252 2.2252 2.6038 2.6038 2.6086 2.6086 3.0185 3.0185 3.0257 3.0257 6.8229 6.8229 6.8247 6.8247 7.5076 7.5076 7.5115 7.5115 7.9604 7.9604 7.9703 7.9703 8.2620 8.2620 8.2810 8.2810 8.9516 8.9516 8.9552 8.9552 9.7694 9.7694 9.7832 9.7832 10.1509 10.1509 10.1799 10.1799 k = 0.6430 0.1571-0.0815 ( 5748 PWs) bands (ev): -11.2085 -11.2085 -11.2024 -11.2024 2.2407 2.2407 2.2410 2.2410 2.6007 2.6007 2.6050 2.6050 3.0004 3.0004 3.0073 3.0073 6.8014 6.8014 6.8029 6.8029 7.5404 7.5404 7.5443 7.5443 7.9825 7.9825 7.9923 7.9923 8.2524 8.2524 8.2700 8.2700 8.9759 8.9759 8.9796 8.9796 9.7730 9.7730 9.7863 9.7863 10.1142 10.1142 10.1418 10.1418 k = 0.6341 0.1634-0.0654 ( 5746 PWs) bands (ev): -11.2086 -11.2086 -11.2028 -11.2028 2.2577 2.2577 2.2578 2.2578 2.5975 2.5975 2.6013 2.6013 2.9813 2.9813 2.9878 2.9878 6.7803 6.7803 6.7816 6.7816 7.5732 7.5732 7.5771 7.5771 8.0045 8.0045 8.0140 8.0140 8.2437 8.2437 8.2599 8.2599 9.0008 9.0008 9.0045 9.0045 9.7756 9.7756 9.7885 9.7885 10.0783 10.0783 10.1045 10.1045 k = 0.6251 0.1697-0.0493 ( 5736 PWs) bands (ev): -11.2087 -11.2087 -11.2031 -11.2031 2.2754 2.2754 2.2756 2.2756 2.5943 2.5943 2.5977 2.5977 2.9612 2.9612 2.9674 2.9674 6.7598 6.7598 6.7609 6.7609 7.6057 7.6057 7.6097 7.6097 8.0260 8.0260 8.0351 8.0351 8.2360 8.2360 8.2508 8.2508 9.0262 9.0262 9.0299 9.0299 9.7771 9.7771 9.7893 9.7893 10.0436 10.0436 10.0683 10.0683 k = 0.6162 0.1761-0.0332 ( 5742 PWs) bands (ev): -11.2087 -11.2087 -11.2035 -11.2035 2.2938 2.2938 2.2943 2.2943 2.5912 2.5912 2.5941 2.5941 2.9403 2.9403 2.9460 2.9460 6.7401 6.7401 6.7410 6.7410 7.6376 7.6376 7.6416 7.6416 8.0469 8.0469 8.0556 8.0556 8.2293 8.2293 8.2427 8.2427 9.0519 9.0519 9.0556 9.0556 9.7772 9.7772 9.7888 9.7888 10.0105 10.0105 10.0334 10.0334 k = 0.6073 0.1824-0.0171 ( 5742 PWs) bands (ev): -11.2087 -11.2087 -11.2038 -11.2038 2.3130 2.3130 2.3137 2.3137 2.5882 2.5882 2.5907 2.5907 2.9185 2.9185 2.9239 2.9239 6.7214 6.7214 6.7221 6.7221 7.6686 7.6686 7.6726 7.6726 8.0670 8.0670 8.0751 8.0751 8.2237 8.2237 8.2358 8.2358 9.0778 9.0778 9.0815 9.0815 9.7759 9.7759 9.7867 9.7867 9.9790 9.9790 10.0000 10.0000 k = 0.5983 0.1887-0.0010 ( 5736 PWs) bands (ev): -11.2087 -11.2087 -11.2042 -11.2042 2.3327 2.3327 2.3337 2.3337 2.5854 2.5854 2.5875 2.5875 2.8961 2.8961 2.9011 2.9011 6.7037 6.7037 6.7043 6.7043 7.6983 7.6983 7.7024 7.7024 8.0859 8.0859 8.0934 8.0934 8.2192 8.2192 8.2300 8.2300 9.1036 9.1036 9.1072 9.1072 9.7734 9.7734 9.7832 9.7832 9.9495 9.9495 9.9685 9.9685 k = 0.5894 0.1951 0.0151 ( 5734 PWs) bands (ev): -11.2087 -11.2087 -11.2046 -11.2046 2.3529 2.3529 2.3543 2.3543 2.5830 2.5830 2.5845 2.5845 2.8730 2.8730 2.8777 2.8777 6.6873 6.6873 6.6877 6.6877 7.7265 7.7265 7.7307 7.7307 8.1036 8.1036 8.1102 8.1102 8.2158 8.2158 8.2255 8.2255 9.1291 9.1291 9.1327 9.1327 9.7696 9.7696 9.7784 9.7784 9.9222 9.9222 9.9389 9.9389 k = 0.5804 0.2014 0.0312 ( 5742 PWs) bands (ev): -11.2087 -11.2087 -11.2049 -11.2049 2.3735 2.3735 2.3752 2.3752 2.5810 2.5810 2.5820 2.5820 2.8495 2.8495 2.8538 2.8538 6.6722 6.6722 6.6725 6.6725 7.7529 7.7529 7.7571 7.7571 8.1198 8.1198 8.1255 8.1255 8.2136 8.2136 8.2223 8.2223 9.1539 9.1539 9.1574 9.1574 9.7649 9.7649 9.7724 9.7724 9.8970 9.8970 9.9115 9.9115 k = 0.5715 0.2077 0.0473 ( 5736 PWs) bands (ev): -11.2087 -11.2087 -11.2053 -11.2053 2.3943 2.3943 2.3963 2.3963 2.5795 2.5795 2.5801 2.5801 2.8256 2.8256 2.8295 2.8295 6.6584 6.6584 6.6587 6.6587 7.7772 7.7772 7.7813 7.7813 8.1341 8.1341 8.1388 8.1388 8.2127 8.2127 8.2205 8.2205 9.1778 9.1778 9.1812 9.1812 9.7595 9.7595 9.7656 9.7656 9.8742 9.8742 9.8862 9.8862 k = 0.5626 0.2141 0.0633 ( 5732 PWs) bands (ev): -11.2087 -11.2087 -11.2057 -11.2057 2.4150 2.4150 2.4173 2.4173 2.5789 2.5789 2.5789 2.5789 2.8014 2.8014 2.8049 2.8049 6.6462 6.6462 6.6464 6.6464 7.7991 7.7991 7.8031 7.8031 8.1465 8.1465 8.1501 8.1501 8.2131 8.2131 8.2202 8.2202 9.2003 9.2003 9.2035 9.2035 9.7536 9.7536 9.7585 9.7585 9.8536 9.8536 9.8634 9.8634 k = 0.5536 0.2204 0.0794 ( 5738 PWs) bands (ev): -11.2086 -11.2086 -11.2060 -11.2060 2.4352 2.4352 2.4378 2.4378 2.5789 2.5789 2.5793 2.5793 2.7770 2.7770 2.7802 2.7802 6.6354 6.6354 6.6356 6.6356 7.8185 7.8185 7.8222 7.8222 8.1567 8.1567 8.1591 8.1591 8.2148 8.2148 8.2212 8.2212 9.2211 9.2211 9.2241 9.2241 9.7477 9.7477 9.7513 9.7513 9.8355 9.8355 9.8429 9.8429 k = 0.5447 0.2268 0.0955 ( 5752 PWs) bands (ev): -11.2085 -11.2085 -11.2063 -11.2063 2.4544 2.4544 2.4573 2.4573 2.5804 2.5804 2.5814 2.5814 2.7526 2.7526 2.7553 2.7553 6.6263 6.6263 6.6264 6.6264 7.8351 7.8351 7.8385 7.8385 8.1646 8.1646 8.1662 8.1662 8.2175 8.2175 8.2231 8.2231 9.2398 9.2398 9.2424 9.2424 9.7422 9.7422 9.7445 9.7445 9.8198 9.8198 9.8252 9.8252 k = 0.5358 0.2331 0.1116 ( 5758 PWs) bands (ev): -11.2084 -11.2084 -11.2066 -11.2066 2.4718 2.4718 2.4748 2.4748 2.5844 2.5844 2.5856 2.5856 2.7283 2.7283 2.7306 2.7306 6.6187 6.6187 6.6188 6.6188 7.8489 7.8489 7.8518 7.8518 8.1706 8.1706 8.1714 8.1714 8.2209 8.2209 8.2257 8.2257 9.2558 9.2558 9.2581 9.2581 9.7372 9.7372 9.7385 9.7385 9.8065 9.8065 9.8101 9.8101 k = 0.5268 0.2394 0.1277 ( 5756 PWs) bands (ev): -11.2082 -11.2082 -11.2069 -11.2069 2.4864 2.4864 2.4891 2.4891 2.5917 2.5917 2.5930 2.5930 2.7044 2.7044 2.7063 2.7063 6.6129 6.6129 6.6129 6.6129 7.8598 7.8598 7.8620 7.8620 8.1747 8.1747 8.1751 8.1751 8.2244 8.2244 8.2281 8.2281 9.2689 9.2689 9.2707 9.2707 9.7331 9.7331 9.7337 9.7337 9.7958 9.7958 9.7981 9.7981 k = 0.5179 0.2458 0.1438 ( 5750 PWs) bands (ev): -11.2081 -11.2081 -11.2072 -11.2072 2.4973 2.4973 2.4994 2.4994 2.6031 2.6031 2.6042 2.6042 2.6811 2.6811 2.6825 2.6825 6.6086 6.6086 6.6087 6.6087 7.8677 7.8677 7.8693 7.8693 8.1775 8.1775 8.1776 8.1776 8.2275 8.2275 8.2301 8.2301 9.2787 9.2787 9.2800 9.2800 9.7300 9.7300 9.7302 9.7302 9.7880 9.7880 9.7892 9.7892 k = 0.5089 0.2521 0.1599 ( 5754 PWs) bands (ev): -11.2079 -11.2079 -11.2074 -11.2074 2.5040 2.5040 2.5051 2.5051 2.6185 2.6185 2.6190 2.6190 2.6591 2.6591 2.6599 2.6599 6.6061 6.6061 6.6061 6.6061 7.8726 7.8726 7.8734 7.8734 8.1790 8.1790 8.1790 8.1790 8.2298 8.2298 8.2311 8.2311 9.2848 9.2848 9.2855 9.2855 9.7281 9.7281 9.7281 9.7281 9.7832 9.7832 9.7838 9.7838 k = 0.5000 0.2584 0.1760 ( 5746 PWs) bands (ev): -11.2077 -11.2077 -11.2076 -11.2076 2.5065 2.5065 2.5066 2.5066 2.6333 2.6333 2.6334 2.6334 2.6425 2.6425 2.6426 2.6426 6.6052 6.6052 6.6053 6.6053 7.8745 7.8745 7.8745 7.8745 8.1795 8.1795 8.1795 8.1795 8.2310 8.2310 8.2310 8.2310 9.2871 9.2871 9.2871 9.2871 9.7274 9.7274 9.7274 9.7274 9.7818 9.7818 9.7818 9.7818 k = 0.5000 0.2584 0.1760 ( 5746 PWs) bands (ev): -11.2077 -11.2077 -11.2076 -11.2076 2.5065 2.5065 2.5066 2.5066 2.6333 2.6333 2.6334 2.6334 2.6425 2.6425 2.6426 2.6426 6.6052 6.6052 6.6053 6.6053 7.8745 7.8745 7.8745 7.8745 8.1795 8.1795 8.1795 8.1795 8.2310 8.2310 8.2310 8.2310 9.2871 9.2871 9.2871 9.2871 9.7274 9.7274 9.7274 9.7274 9.7818 9.7818 9.7818 9.7818 k = 0.4839 0.2501 0.1703 ( 5758 PWs) bands (ev): -11.2187 -11.2187 -11.1967 -11.1967 2.4865 2.4865 2.5269 2.5269 2.6005 2.6005 2.6086 2.6086 2.6666 2.6666 2.6767 2.6767 6.5139 6.5139 6.6963 6.6963 7.8684 7.8684 7.8816 7.8816 8.1541 8.1541 8.2059 8.2059 8.2062 8.2062 8.2575 8.2575 9.2593 9.2593 9.3170 9.3170 9.7241 9.7241 9.7303 9.7303 9.7778 9.7778 9.7853 9.7853 k = 0.4677 0.2418 0.1646 ( 5755 PWs) bands (ev): -11.2297 -11.2297 -11.1856 -11.1856 2.4668 2.4668 2.5473 2.5473 2.5679 2.5679 2.5752 2.5752 2.7000 2.7000 2.7112 2.7112 6.4224 6.4224 6.7866 6.7866 7.8633 7.8633 7.8898 7.8898 8.1301 8.1301 8.1821 8.1821 8.2343 8.2343 8.2852 8.2852 9.2336 9.2336 9.3485 9.3485 9.7203 9.7203 9.7329 9.7329 9.7731 9.7731 9.7883 9.7883 k = 0.4516 0.2334 0.1590 ( 5755 PWs) bands (ev): -11.2407 -11.2407 -11.1747 -11.1747 2.4474 2.4474 2.5359 2.5359 2.5416 2.5416 2.5686 2.5686 2.7335 2.7335 2.7457 2.7457 6.3311 6.3311 6.8758 6.8758 7.8593 7.8593 7.8990 7.8990 8.1075 8.1075 8.1596 8.1596 8.2636 8.2636 8.3142 8.3142 9.2104 9.2104 9.3814 9.3814 9.7159 9.7159 9.7351 9.7351 9.7676 9.7676 9.7911 9.7911 k = 0.4355 0.2251 0.1533 ( 5761 PWs) bands (ev): -11.2516 -11.2516 -11.1639 -11.1639 2.4283 2.4283 2.5043 2.5043 2.5092 2.5092 2.5895 2.5895 2.7670 2.7670 2.7803 2.7803 6.2402 6.2402 6.9634 6.9634 7.8565 7.8565 7.9093 7.9093 8.0863 8.0863 8.1384 8.1384 8.2942 8.2942 8.3444 8.3444 9.1899 9.1899 9.4154 9.4154 9.7108 9.7108 9.7372 9.7372 9.7613 9.7613 9.7936 9.7936 k = 0.4194 0.2168 0.1476 ( 5743 PWs) bands (ev): -11.2624 -11.2624 -11.1531 -11.1531 2.4095 2.4095 2.4733 2.4733 2.4772 2.4772 2.6108 2.6108 2.8006 2.8006 2.8149 2.8149 6.1499 6.1499 7.0491 7.0491 7.8547 7.8547 7.9208 7.9208 8.0665 8.0665 8.1186 8.1186 8.3260 8.3260 8.3757 8.3757 9.1725 9.1725 9.4503 9.4503 9.7049 9.7049 9.7391 9.7391 9.7538 9.7538 9.7959 9.7959 k = 0.4032 0.2084 0.1419 ( 5728 PWs) bands (ev): -11.2730 -11.2730 -11.1425 -11.1425 2.3911 2.3911 2.4429 2.4429 2.4459 2.4459 2.6323 2.6323 2.8340 2.8340 2.8493 2.8493 6.0605 6.0605 7.1322 7.1322 7.8541 7.8541 7.9337 7.9337 8.0481 8.0481 8.1002 8.1002 8.3589 8.3589 8.4082 8.4082 9.1582 9.1582 9.4857 9.4857 9.6980 9.6980 9.7408 9.7408 9.7452 9.7452 9.7982 9.7982 k = 0.3871 0.2001 0.1362 ( 5716 PWs) bands (ev): -11.2835 -11.2835 -11.1321 -11.1321 2.3731 2.3731 2.4133 2.4133 2.4152 2.4152 2.6540 2.6540 2.8671 2.8671 2.8835 2.8835 5.9722 5.9722 7.2119 7.2119 7.8547 7.8547 7.9483 7.9483 8.0311 8.0311 8.0830 8.0830 8.3928 8.3928 8.4416 8.4416 9.1473 9.1473 9.5214 9.5214 9.6900 9.6900 9.7351 9.7351 9.7426 9.7426 9.8006 9.8006 k = 0.3710 0.1917 0.1306 ( 5710 PWs) bands (ev): -11.2938 -11.2938 -11.1219 -11.1219 2.3555 2.3555 2.3844 2.3844 2.3854 2.3854 2.6759 2.6759 2.9000 2.9000 2.9173 2.9173 5.8851 5.8851 7.2876 7.2876 7.8565 7.8565 7.9651 7.9651 8.0155 8.0155 8.0672 8.0672 8.4278 8.4278 8.4761 8.4761 9.1399 9.1399 9.5571 9.5571 9.6807 9.6807 9.7236 9.7236 9.7443 9.7443 9.8030 9.8030 k = 0.3548 0.1834 0.1249 ( 5725 PWs) bands (ev): -11.3039 -11.3039 -11.1119 -11.1119 2.3384 2.3384 2.3563 2.3563 2.3565 2.3565 2.6980 2.6980 2.9324 2.9324 2.9507 2.9507 5.7995 5.7995 7.3582 7.3582 7.8594 7.8594 7.9845 7.9845 8.0012 8.0012 8.0528 8.0528 8.4636 8.4636 8.5113 8.5113 9.1363 9.1363 9.5923 9.5923 9.6699 9.6699 9.7105 9.7105 9.7462 9.7462 9.8056 9.8056 k = 0.3387 0.1751 0.1192 ( 5722 PWs) bands (ev): -11.3137 -11.3137 -11.1021 -11.1021 2.3215 2.3215 2.3286 2.3286 2.3292 2.3292 2.7203 2.7203 2.9644 2.9644 2.9836 2.9836 5.7154 5.7154 7.4227 7.4227 7.8636 7.8636 7.9882 7.9882 8.0070 8.0070 8.0400 8.0400 8.5002 8.5002 8.5474 8.5474 9.1364 9.1364 9.6268 9.6268 9.6577 9.6577 9.6957 9.6957 9.7482 9.7482 9.8085 9.8085 k = 0.3226 0.1667 0.1135 ( 5710 PWs) bands (ev): -11.3233 -11.3233 -11.0927 -11.0927 2.3008 2.3008 2.3029 2.3029 2.3060 2.3060 2.7426 2.7426 2.9957 2.9957 3.0159 3.0159 5.6331 5.6331 7.4802 7.4802 7.8688 7.8688 7.9766 7.9766 8.0241 8.0241 8.0377 8.0377 8.5375 8.5375 8.5841 8.5841 9.1403 9.1403 9.6438 9.6438 9.6593 9.6593 9.6803 9.6803 9.7504 9.7504 9.8116 9.8116 k = 0.3065 0.1584 0.1079 ( 5716 PWs) bands (ev): -11.3325 -11.3325 -11.0835 -11.0835 2.2750 2.2750 2.2777 2.2777 2.2901 2.2901 2.7651 2.7651 3.0263 3.0263 3.0474 3.0474 5.5528 5.5528 7.5299 7.5299 7.8752 7.8752 7.9661 7.9661 8.0154 8.0154 8.0670 8.0670 8.5754 8.5754 8.6214 8.6214 9.1479 9.1479 9.6283 9.6283 9.6594 9.6594 9.6943 9.6943 9.7528 9.7528 9.8153 9.8153 k = 0.2903 0.1501 0.1022 ( 5701 PWs) bands (ev): -11.3415 -11.3415 -11.0746 -11.0746 2.2499 2.2499 2.2534 2.2534 2.2750 2.2750 2.7875 2.7875 3.0562 3.0562 3.0781 3.0781 5.4746 5.4746 7.5714 7.5714 7.8827 7.8827 7.9569 7.9569 8.0058 8.0058 8.1030 8.1030 8.6137 8.6137 8.6591 8.6591 9.1590 9.1590 9.6112 9.6112 9.6401 9.6401 9.7242 9.7242 9.7554 9.7554 9.8195 9.8195 k = 0.2742 0.1417 0.0965 ( 5713 PWs) bands (ev): -11.3501 -11.3501 -11.0661 -11.0661 2.2260 2.2260 2.2303 2.2303 2.2605 2.2605 2.8100 2.8100 3.0851 3.0851 3.1079 3.1079 5.3987 5.3987 7.6048 7.6048 7.8911 7.8911 7.9488 7.9488 7.9972 7.9972 8.1434 8.1434 8.6522 8.6522 8.6970 8.6970 9.1736 9.1736 9.5927 9.5927 9.6190 9.6190 9.7522 9.7522 9.7583 9.7583 9.8247 9.8247 k = 0.2581 0.1334 0.0908 ( 5713 PWs) bands (ev): -11.3584 -11.3584 -11.0580 -11.0580 2.2032 2.2032 2.2082 2.2082 2.2466 2.2466 2.8325 2.8325 3.1130 3.1130 3.1366 3.1366 5.3253 5.3253 7.6308 7.6308 7.9004 7.9004 7.9418 7.9418 7.9896 7.9896 8.1874 8.1874 8.6908 8.6908 8.7351 8.7351 9.1912 9.1912 9.5728 9.5728 9.5965 9.5965 9.7614 9.7614 9.7770 9.7770 9.8312 9.8312 k = 0.2419 0.1251 0.0852 ( 5716 PWs) bands (ev): -11.3663 -11.3663 -11.0502 -11.0502 2.1816 2.1816 2.1873 2.1873 2.2334 2.2334 2.8548 2.8548 3.1399 3.1399 3.1642 3.1642 5.2545 5.2545 7.6504 7.6504 7.9104 7.9104 7.9358 7.9358 7.9829 7.9829 8.2339 8.2339 8.7293 8.7293 8.7730 8.7730 9.2115 9.2115 9.5518 9.5518 9.5731 9.5731 9.7647 9.7647 9.7974 9.7974 9.8402 9.8402 k = 0.2258 0.1167 0.0795 ( 5722 PWs) bands (ev): -11.3737 -11.3737 -11.0428 -11.0428 2.1612 2.1612 2.1676 2.1676 2.2208 2.2208 2.8768 2.8768 3.1655 3.1655 3.1906 3.1906 5.1866 5.1866 7.6648 7.6648 7.9211 7.9211 7.9308 7.9308 7.9771 7.9771 8.2816 8.2816 8.7675 8.7675 8.8107 8.8107 9.2341 9.2341 9.5299 9.5299 9.5491 9.5491 9.7683 9.7683 9.8123 9.8123 9.8524 9.8524 k = 0.2097 0.1084 0.0738 ( 5722 PWs) bands (ev): -11.3808 -11.3808 -11.0359 -11.0359 2.1421 2.1421 2.1491 2.1491 2.2090 2.2090 2.8986 2.8986 3.1899 3.1899 3.2157 3.2157 5.1217 5.1217 7.6750 7.6750 7.9267 7.9267 7.9322 7.9322 7.9721 7.9721 8.3295 8.3295 8.8052 8.8052 8.8479 8.8479 9.2584 9.2584 9.5075 9.5075 9.5246 9.5246 9.7721 9.7721 9.8227 9.8227 9.8668 9.8668 k = 0.1935 0.1000 0.0681 ( 5722 PWs) bands (ev): -11.3874 -11.3874 -11.0294 -11.0294 2.1242 2.1242 2.1318 2.1318 2.1979 2.1979 2.9199 2.9199 3.2129 3.2129 3.2393 3.2393 5.0601 5.0601 7.6819 7.6819 7.9233 7.9233 7.9437 7.9437 7.9680 7.9680 8.3765 8.3765 8.8422 8.8422 8.8843 8.8843 9.2839 9.2839 9.4847 9.4847 9.5001 9.5001 9.7760 9.7760 9.8304 9.8304 9.8811 9.8811 k = 0.1774 0.0917 0.0624 ( 5716 PWs) bands (ev): -11.3935 -11.3935 -11.0234 -11.0234 2.1077 2.1077 2.1159 2.1159 2.1876 2.1876 2.9406 2.9406 3.2344 3.2344 3.2614 3.2614 5.0020 5.0020 7.6862 7.6862 7.9207 7.9207 7.9549 7.9549 7.9649 7.9649 8.4220 8.4220 8.8782 8.8782 8.9198 8.9198 9.3099 9.3099 9.4620 9.4620 9.4759 9.4759 9.7801 9.7801 9.8370 9.8370 9.8940 9.8940 k = 0.1613 0.0834 0.0568 ( 5722 PWs) bands (ev): -11.3992 -11.3992 -11.0178 -11.0178 2.0925 2.0925 2.1012 2.1012 2.1781 2.1781 2.9606 2.9606 3.2544 3.2544 3.2820 3.2820 4.9476 4.9476 7.6887 7.6887 7.9186 7.9186 7.9604 7.9604 7.9682 7.9682 8.4653 8.4653 8.9128 8.9128 8.9541 8.9541 9.3359 9.3359 9.4395 9.4395 9.4523 9.4523 9.7843 9.7843 9.8430 9.8430 9.9046 9.9046 k = 0.1452 0.0750 0.0511 ( 5716 PWs) bands (ev): -11.4043 -11.4043 -11.0127 -11.0127 2.0787 2.0787 2.0879 2.0879 2.1694 2.1694 2.9797 2.9797 3.2727 3.2727 3.3008 3.3008 4.8972 4.8972 7.6898 7.6898 7.9172 7.9172 7.9587 7.9587 7.9791 7.9791 8.5059 8.5059 8.9460 8.9460 8.9870 8.9870 9.3610 9.3610 9.4177 9.4177 9.4297 9.4297 9.7885 9.7885 9.8487 9.8487 9.9130 9.9130 k = 0.1290 0.0667 0.0454 ( 5713 PWs) bands (ev): -11.4090 -11.4090 -11.0081 -11.0081 2.0663 2.0663 2.0759 2.0759 2.1616 2.1616 2.9976 2.9976 3.2893 3.2893 3.3179 3.3179 4.8511 4.8511 7.6899 7.6899 7.9162 7.9162 7.9569 7.9569 7.9900 7.9900 8.5434 8.5434 8.9773 8.9773 9.0182 9.0182 9.3833 9.3833 9.3967 9.3967 9.4096 9.4096 9.7928 9.7928 9.8542 9.8542 9.9191 9.9191 k = 0.1129 0.0584 0.0397 ( 5725 PWs) bands (ev): -11.4131 -11.4131 -11.0041 -11.0041 2.0553 2.0553 2.0652 2.0652 2.1546 2.1546 3.0142 3.0142 3.3042 3.3042 3.3332 3.3332 4.8094 4.8094 7.6894 7.6894 7.9155 7.9155 7.9555 7.9555 8.0003 8.0003 8.5774 8.5774 9.0066 9.0066 9.0474 9.0474 9.3769 9.3769 9.3829 9.3829 9.4118 9.4118 9.7969 9.7969 9.8594 9.8595 9.9232 9.9232 k = 0.0968 0.0500 0.0341 ( 5725 PWs) bands (ev): -11.4167 -11.4167 -11.0005 -11.0005 2.0458 2.0458 2.0560 2.0560 2.1485 2.1485 3.0292 3.0292 3.3172 3.3172 3.3465 3.3465 4.7726 4.7726 7.6884 7.6884 7.9151 7.9151 7.9545 7.9545 8.0099 8.0099 8.6076 8.6076 9.0334 9.0334 9.0744 9.0744 9.3585 9.3585 9.3651 9.3651 9.4307 9.4307 9.8009 9.8009 9.8644 9.8644 9.9256 9.9256 k = 0.0806 0.0417 0.0284 ( 5713 PWs) bands (ev): -11.4198 -11.4198 -10.9975 -10.9975 2.0377 2.0377 2.0482 2.0482 2.1433 2.1433 3.0424 3.0424 3.3283 3.3283 3.3580 3.3580 4.7408 4.7408 7.6874 7.6874 7.9150 7.9150 7.9536 7.9536 8.0184 8.0184 8.6337 8.6337 9.0575 9.0575 9.0989 9.0989 9.3417 9.3417 9.3475 9.3475 9.4482 9.4482 9.8045 9.8045 9.8689 9.8689 9.9266 9.9266 k = 0.0645 0.0333 0.0227 ( 5707 PWs) bands (ev): -11.4223 -11.4223 -10.9950 -10.9950 2.0310 2.0310 2.0417 2.0417 2.1391 2.1391 3.0536 3.0536 3.3374 3.3374 3.3674 3.3674 4.7144 4.7144 7.6863 7.6863 7.9149 7.9149 7.9531 7.9531 8.0256 8.0256 8.6555 8.6555 9.0784 9.0784 9.1206 9.1206 9.3269 9.3269 9.3316 9.3316 9.4630 9.4630 9.8078 9.8078 9.8730 9.8730 9.9268 9.9268 k = 0.0484 0.0250 0.0170 ( 5714 PWs) bands (ev): -11.4243 -11.4243 -10.9931 -10.9931 2.0258 2.0258 2.0367 2.0367 2.1358 2.1358 3.0626 3.0626 3.3446 3.3446 3.3747 3.3747 4.6936 4.6936 7.6853 7.6853 7.9150 7.9150 7.9527 7.9527 8.0315 8.0315 8.6726 8.6726 9.0957 9.0957 9.1390 9.1390 9.3144 9.3144 9.3177 9.3177 9.4749 9.4749 9.8104 9.8104 9.8763 9.8763 9.9263 9.9263 k = 0.0323 0.0167 0.0114 ( 5714 PWs) bands (ev): -11.4257 -11.4257 -10.9917 -10.9917 2.0221 2.0221 2.0331 2.0331 2.1334 2.1334 3.0691 3.0691 3.3497 3.3497 3.3800 3.3800 4.6786 4.6786 7.6845 7.6845 7.9151 7.9151 7.9524 7.9524 8.0358 8.0358 8.6850 8.6850 9.1089 9.1089 9.1534 9.1534 9.3048 9.3048 9.3066 9.3066 9.4834 9.4834 9.8125 9.8125 9.8788 9.8788 9.9257 9.9257 k = 0.0161 0.0083 0.0057 ( 5735 PWs) bands (ev): -11.4266 -11.4266 -10.9909 -10.9909 2.0199 2.0199 2.0310 2.0310 2.1319 2.1319 3.0731 3.0731 3.3528 3.3528 3.3832 3.3832 4.6695 4.6695 7.6840 7.6840 7.9151 7.9151 7.9523 7.9523 8.0384 8.0384 8.6926 8.6926 9.1172 9.1172 9.1628 9.1628 9.2986 9.2986 9.2992 9.2992 9.4886 9.4886 9.8137 9.8137 9.8804 9.8804 9.9252 9.9252 k = 0.0000 0.0000 0.0000 ( 5723 PWs) bands (ev): -11.4268 -11.4268 -10.9906 -10.9906 2.0191 2.0191 2.0303 2.0303 2.1315 2.1315 3.0745 3.0745 3.3538 3.3538 3.3843 3.3843 4.6664 4.6664 7.6838 7.6838 7.9151 7.9151 7.9522 7.9522 8.0393 8.0393 8.6951 8.6951 9.1200 9.1200 9.1661 9.1661 9.2965 9.2965 9.2966 9.2966 9.4904 9.4904 9.8142 9.8142 9.8809 9.8809 9.9251 9.9251 k = 0.0000 0.0000 0.0000 ( 5723 PWs) bands (ev): -11.4268 -11.4268 -10.9906 -10.9906 2.0191 2.0191 2.0303 2.0303 2.1315 2.1315 3.0745 3.0745 3.3538 3.3538 3.3843 3.3843 4.6664 4.6664 7.6838 7.6838 7.9151 7.9151 7.9522 7.9522 8.0393 8.0393 8.6951 8.6951 9.1200 9.1200 9.1661 9.1661 9.2965 9.2965 9.2966 9.2966 9.4904 9.4904 9.8142 9.8142 9.8809 9.8809 9.9251 9.9251 k = 0.0089-0.0063-0.0161 ( 5737 PWs) bands (ev): -11.4266 -11.4266 -10.9908 -10.9908 2.0195 2.0195 2.0306 2.0306 2.1322 2.1322 3.0740 3.0740 3.3528 3.3528 3.3832 3.3832 4.6692 4.6692 7.6829 7.6829 7.8987 7.8987 7.9402 7.9402 8.0673 8.0673 8.6923 8.6923 9.1208 9.1208 9.1656 9.1656 9.2960 9.2960 9.2982 9.2982 9.4874 9.4874 9.8018 9.8018 9.8669 9.8669 9.9533 9.9533 k = 0.0178-0.0127-0.0321 ( 5732 PWs) bands (ev): -11.4259 -11.4259 -10.9915 -10.9915 2.0205 2.0205 2.0320 2.0320 2.1345 2.1345 3.0725 3.0725 3.3496 3.3496 3.3802 3.3802 4.6775 4.6775 7.6800 7.6800 7.8556 7.8556 7.9288 7.9288 8.1202 8.1202 8.6843 8.6843 9.1198 9.1198 9.1664 9.1664 9.2946 9.2946 9.3035 9.3035 9.4785 9.4785 9.7652 9.7652 9.8632 9.8632 9.9987 9.9987 k = 0.0268-0.0190-0.0482 ( 5724 PWs) bands (ev): -11.4247 -11.4247 -10.9926 -10.9926 2.0214 2.0214 2.0349 2.0349 2.1384 2.1384 3.0699 3.0699 3.3441 3.3441 3.3755 3.3755 4.6912 4.6912 7.6751 7.6751 7.8054 7.8054 7.9175 7.9175 8.1792 8.1792 8.6722 8.6722 9.1108 9.1108 9.1724 9.1724 9.2930 9.2930 9.3134 9.3134 9.4642 9.4642 9.7177 9.7177 9.8712 9.8712 10.0464 10.0464 k = 0.0357-0.0253-0.0643 ( 5722 PWs) bands (ev): -11.4231 -11.4231 -10.9942 -10.9942 2.0220 2.0220 2.0398 2.0398 2.1438 2.1438 3.0664 3.0664 3.3360 3.3360 3.3695 3.3695 4.7103 4.7103 7.6683 7.6683 7.7548 7.7548 7.9033 7.9033 8.2403 8.2403 8.6575 8.6575 9.0928 9.0928 9.1813 9.1813 9.2919 9.2919 9.3293 9.3293 9.4448 9.4448 9.6673 9.6673 9.8849 9.8849 10.0943 10.0943 k = 0.0446-0.0316-0.0803 ( 5724 PWs) bands (ev): -11.4209 -11.4209 -10.9963 -10.9963 2.0222 2.0222 2.0466 2.0466 2.1507 2.1507 3.0617 3.0617 3.3250 3.3250 3.3627 3.3627 4.7345 4.7345 7.6591 7.6591 7.7059 7.7059 7.8860 7.8860 8.3018 8.3018 8.6412 8.6412 9.0680 9.0680 9.1885 9.1885 9.2919 9.2919 9.3514 9.3514 9.4210 9.4210 9.6171 9.6171 9.9020 9.9020 10.1417 10.1417 k = 0.0535-0.0380-0.0964 ( 5720 PWs) bands (ev): -11.4184 -11.4184 -10.9988 -10.9988 2.0221 2.0221 2.0553 2.0553 2.1590 2.1590 3.0560 3.0560 3.3111 3.3111 3.3554 3.3554 4.7638 4.7638 7.6442 7.6442 7.6628 7.6628 7.8658 7.8658 8.3625 8.3625 8.6244 8.6244 9.0390 9.0390 9.1914 9.1914 9.2934 9.2934 9.3739 9.3739 9.3965 9.3965 9.5707 9.5707 9.9215 9.9215 10.1885 10.1885 k = 0.0625-0.0443-0.1125 ( 5712 PWs) bands (ev): -11.4154 -11.4154 -11.0017 -11.0017 2.0218 2.0218 2.0656 2.0656 2.1689 2.1689 3.0491 3.0491 3.2943 3.2943 3.3477 3.3477 4.7978 4.7978 7.6076 7.6076 7.6413 7.6413 7.8433 7.8433 8.4205 8.4205 8.6077 8.6077 9.0080 9.0080 9.1895 9.1895 9.2962 9.2962 9.3558 9.3558 9.4024 9.4024 9.5374 9.5374 9.9428 9.9428 10.2344 10.2344 k = 0.0714-0.0506-0.1285 ( 5712 PWs) bands (ev): -11.4119 -11.4119 -11.0050 -11.0050 2.0215 2.0215 2.0777 2.0777 2.1801 2.1801 3.0410 3.0410 3.2749 3.2749 3.3397 3.3397 4.8364 4.8364 7.5651 7.5651 7.6261 7.6261 7.8193 7.8193 8.4732 8.4732 8.5917 8.5917 8.9781 8.9781 9.1835 9.1835 9.2985 9.2985 9.3218 9.3218 9.3945 9.3945 9.5375 9.5375 9.9655 9.9655 10.2792 10.2792 k = 0.0803-0.0569-0.1446 ( 5714 PWs) bands (ev): -11.4080 -11.4080 -11.0088 -11.0088 2.0213 2.0213 2.0912 2.0912 2.1928 2.1928 3.0316 3.0316 3.2530 3.2530 3.3314 3.3314 4.8793 4.8793 7.5241 7.5241 7.6092 7.6092 7.7946 7.7946 8.5162 8.5162 8.5769 8.5769 8.9534 8.9534 9.1738 9.1738 9.2742 9.2742 9.3113 9.3113 9.3595 9.3595 9.5703 9.5703 9.9892 9.9892 10.3224 10.3224 k = 0.0892-0.0633-0.1607 ( 5716 PWs) bands (ev): -11.4037 -11.4037 -11.0129 -11.0129 2.0211 2.0211 2.1063 2.1063 2.2067 2.2067 3.0210 3.0210 3.2290 3.2290 3.3230 3.3230 4.9263 4.9263 7.4853 7.4853 7.5899 7.5899 7.7702 7.7702 8.5405 8.5405 8.5670 8.5670 8.9393 8.9393 9.1606 9.1606 9.2302 9.2302 9.3120 9.3120 9.3218 9.3218 9.6170 9.6170 10.0139 10.0139 10.3633 10.3633 k = 0.0982-0.0696-0.1767 ( 5720 PWs) bands (ev): -11.3991 -11.3991 -11.0174 -11.0174 2.0212 2.0212 2.1229 2.1229 2.2218 2.2218 3.0092 3.0092 3.2030 3.2030 3.3144 3.3144 4.9771 4.9771 7.4488 7.4488 7.5674 7.5674 7.7474 7.7474 8.5369 8.5369 8.5660 8.5660 8.9406 8.9406 9.1438 9.1438 9.1816 9.1816 9.2678 9.2678 9.3314 9.3314 9.6690 9.6690 10.0392 10.0392 10.4011 10.4011 k = 0.1071-0.0759-0.1928 ( 5724 PWs) bands (ev): -11.3940 -11.3940 -11.0223 -11.0223 2.0214 2.0214 2.1408 2.1408 2.2381 2.2381 2.9960 2.9960 3.1751 3.1751 3.3059 3.3059 5.0316 5.0316 7.4146 7.4146 7.5417 7.5417 7.7268 7.7268 8.5231 8.5231 8.5549 8.5549 8.9575 8.9575 9.1217 9.1217 9.1303 9.1303 9.2236 9.2236 9.3472 9.3472 9.7230 9.7230 10.0651 10.0651 10.4350 10.4350 k = 0.1160-0.0822-0.2089 ( 5730 PWs) bands (ev): -11.3886 -11.3886 -11.0276 -11.0276 2.0220 2.0220 2.1601 2.1601 2.2555 2.2555 2.9817 2.9817 3.1457 3.1457 3.2973 3.2973 5.0894 5.0894 7.3829 7.3829 7.5126 7.5126 7.7089 7.7089 8.5061 8.5061 8.5306 8.5306 8.9845 8.9845 9.0739 9.0739 9.0964 9.0964 9.1839 9.1839 9.3684 9.3684 9.7770 9.7770 10.0914 10.0914 10.4647 10.4647 k = 0.1249-0.0886-0.2249 ( 5728 PWs) bands (ev): -11.3828 -11.3828 -11.0332 -11.0332 2.0228 2.0228 2.1807 2.1807 2.2738 2.2738 2.9662 2.9662 3.1147 3.1147 3.2889 3.2889 5.1502 5.1502 7.3537 7.3537 7.4808 7.4808 7.6940 7.6940 8.4810 8.4810 8.5035 8.5035 9.0085 9.0085 9.0225 9.0225 9.0635 9.0635 9.1502 9.1502 9.3966 9.3966 9.8295 9.8295 10.1180 10.1180 10.4913 10.4913 k = 0.1339-0.0949-0.2410 ( 5734 PWs) bands (ev): -11.3767 -11.3767 -11.0391 -11.0391 2.0241 2.0241 2.2025 2.2025 2.2930 2.2930 2.9495 2.9495 3.0824 3.0824 3.2807 3.2807 5.2139 5.2139 7.3268 7.3268 7.4468 7.4468 7.6816 7.6816 8.4424 8.4424 8.4831 8.4831 8.9549 8.9549 9.0247 9.0247 9.0447 9.0447 9.1219 9.1219 9.4330 9.4330 9.8790 9.8790 10.1447 10.1447 10.5165 10.5165 k = 0.1428-0.1012-0.2571 ( 5742 PWs) bands (ev): -11.3703 -11.3703 -11.0453 -11.0453 2.0257 2.0257 2.2254 2.2254 2.3130 2.3130 2.9320 2.9320 3.0490 3.0490 3.2726 3.2726 5.2802 5.2802 7.3022 7.3022 7.4114 7.4114 7.6717 7.6717 8.3976 8.3976 8.4650 8.4650 8.8931 8.8931 8.9854 8.9854 9.0638 9.0638 9.0989 9.0989 9.4780 9.4780 9.9242 9.9242 10.1712 10.1712 10.5424 10.5425 k = 0.1517-0.1076-0.2731 ( 5746 PWs) bands (ev): -11.3636 -11.3636 -11.0517 -11.0517 2.0277 2.0277 2.2493 2.2493 2.3337 2.3337 2.9135 2.9135 3.0145 3.0145 3.2647 3.2647 5.3487 5.3487 7.2800 7.2800 7.3754 7.3754 7.6636 7.6636 8.3505 8.3505 8.4468 8.4468 8.8297 8.8297 8.9455 8.9455 9.0618 9.0618 9.0926 9.0926 9.5310 9.5310 9.9640 9.9640 10.1973 10.1973 10.5709 10.5709 k = 0.1606-0.1139-0.2892 ( 5738 PWs) bands (ev): -11.3567 -11.3567 -11.0584 -11.0584 2.0301 2.0301 2.2742 2.2742 2.3551 2.3551 2.8944 2.8944 2.9792 2.9792 3.2570 3.2570 5.4193 5.4193 7.2600 7.2600 7.3393 7.3393 7.6572 7.6572 8.3030 8.3030 8.4279 8.4279 8.7651 8.7651 8.9066 8.9066 9.0414 9.0414 9.0991 9.0991 9.5906 9.5906 9.9974 9.9974 10.2227 10.2227 10.6020 10.6020 k = 0.1696-0.1202-0.3053 ( 5734 PWs) bands (ev): -11.3495 -11.3495 -11.0654 -11.0654 2.0330 2.0330 2.2999 2.2999 2.3769 2.3769 2.8748 2.8748 2.9431 2.9431 3.2496 3.2496 5.4916 5.4916 7.2421 7.2421 7.3038 7.3038 7.6521 7.6521 8.2558 8.2558 8.4082 8.4082 8.6997 8.6997 8.8695 8.8695 9.0183 9.0183 9.1029 9.1029 9.6551 9.6551 10.0238 10.0238 10.2471 10.2471 10.6309 10.6309 k = 0.1785-0.1265-0.3213 ( 5732 PWs) bands (ev): -11.3421 -11.3421 -11.0725 -11.0725 2.0363 2.0363 2.3263 2.3263 2.3991 2.3991 2.8549 2.8549 2.9065 2.9065 3.2423 3.2423 5.5653 5.5653 7.2261 7.2261 7.2694 7.2694 7.6481 7.6481 8.2098 8.2098 8.3877 8.3877 8.6341 8.6341 8.8348 8.8348 8.9948 8.9948 9.1026 9.1026 9.7228 9.7228 10.0435 10.0435 10.2700 10.2700 10.6372 10.6372 k = 0.1874-0.1329-0.3374 ( 5734 PWs) bands (ev): -11.3344 -11.3344 -11.0799 -11.0799 2.0400 2.0400 2.3531 2.3531 2.4215 2.4215 2.8350 2.8350 2.8695 2.8695 3.2353 3.2353 5.6401 5.6401 7.2114 7.2114 7.2369 7.2369 7.6447 7.6447 8.1652 8.1652 8.3665 8.3665 8.5685 8.5685 8.8028 8.8028 8.9712 8.9712 9.0987 9.0987 9.7924 9.7924 10.0568 10.0568 10.2911 10.2911 10.6216 10.6216 k = 0.1963-0.1392-0.3534 ( 5738 PWs) bands (ev): -11.3267 -11.3267 -11.0874 -11.0874 2.0441 2.0441 2.3802 2.3802 2.4441 2.4441 2.8152 2.8152 2.8325 2.8325 3.2284 3.2284 5.7157 5.7157 7.1947 7.1947 7.2099 7.2099 7.6419 7.6419 8.1225 8.1225 8.3447 8.3447 8.5033 8.5033 8.7739 8.7739 8.9476 8.9476 9.0917 9.0917 9.8626 9.8626 10.0645 10.0645 10.3097 10.3097 10.6024 10.6024 k = 0.2053-0.1455-0.3695 ( 5740 PWs) bands (ev): -11.3188 -11.3188 -11.0950 -11.0950 2.0485 2.0485 2.4072 2.4072 2.4666 2.4666 2.7933 2.7933 2.7982 2.7982 3.2216 3.2216 5.7916 5.7916 7.1696 7.1696 7.1950 7.1950 7.6393 7.6393 8.0818 8.0818 8.3225 8.3225 8.4390 8.4390 8.7482 8.7482 8.9241 8.9241 9.0819 9.0819 9.9320 9.9320 10.0677 10.0677 10.3254 10.3254 10.5847 10.5847 k = 0.2142-0.1518-0.3856 ( 5740 PWs) bands (ev): -11.3107 -11.3107 -11.1028 -11.1028 2.0532 2.0532 2.4338 2.4338 2.4887 2.4887 2.7581 2.7581 2.7788 2.7788 3.2150 3.2150 5.8677 5.8677 7.1426 7.1426 7.1856 7.1856 7.6366 7.6366 8.0432 8.0432 8.3000 8.3000 8.3762 8.3762 8.7260 8.7260 8.9008 8.9008 9.0697 9.0697 9.9979 9.9979 10.0690 10.0690 10.3377 10.3377 10.5697 10.5697 k = 0.2231-0.1582-0.4016 ( 5748 PWs) bands (ev): -11.3026 -11.3026 -11.1106 -11.1106 2.0582 2.0582 2.4593 2.4593 2.5099 2.5099 2.7225 2.7225 2.7625 2.7625 3.2085 3.2085 5.9434 5.9434 7.1172 7.1172 7.1785 7.1785 7.6337 7.6337 8.0068 8.0068 8.2773 8.2773 8.3153 8.3153 8.7074 8.7074 8.8780 8.8780 9.0555 9.0555 10.0412 10.0412 10.0870 10.0870 10.3462 10.3462 10.5579 10.5579 k = 0.2320-0.1645-0.4177 ( 5740 PWs) bands (ev): -11.2944 -11.2944 -11.1185 -11.1185 2.0634 2.0634 2.4828 2.4828 2.5290 2.5290 2.6892 2.6892 2.7489 2.7489 3.2021 3.2021 6.0183 6.0183 7.0940 7.0940 7.1728 7.1728 7.6303 7.6303 7.9724 7.9724 8.2519 8.2519 8.2600 8.2600 8.6922 8.6922 8.8558 8.8558 9.0395 9.0395 10.0419 10.0419 10.1412 10.1412 10.3512 10.3512 10.5493 10.5493 k = 0.2410-0.1708-0.4338 ( 5750 PWs) bands (ev): -11.2862 -11.2862 -11.1264 -11.1264 2.0687 2.0687 2.5030 2.5030 2.5429 2.5429 2.6612 2.6612 2.7393 2.7393 3.1959 3.1959 6.0920 6.0920 7.0733 7.0733 7.1684 7.1684 7.6264 7.6264 7.9397 7.9397 8.2004 8.2004 8.2346 8.2346 8.6804 8.6804 8.8348 8.8348 9.0219 9.0219 10.0325 10.0325 10.1972 10.1972 10.3538 10.3538 10.5436 10.5436 k = 0.2499-0.1772-0.4498 ( 5748 PWs) bands (ev): -11.2780 -11.2780 -11.1344 -11.1344 2.0742 2.0742 2.5184 2.5184 2.5450 2.5450 2.6454 2.6454 2.7352 2.7352 3.1898 3.1898 6.1639 6.1639 7.0553 7.0553 7.1649 7.1649 7.6218 7.6218 7.9083 7.9083 8.1494 8.1494 8.2136 8.2136 8.6713 8.6713 8.8153 8.8153 9.0029 9.0029 10.0201 10.0201 10.2428 10.2428 10.3586 10.3586 10.5405 10.5405 k = 0.2588-0.1835-0.4659 ( 5744 PWs) bands (ev): -11.2697 -11.2697 -11.1423 -11.1423 2.0797 2.0797 2.5257 2.5257 2.5316 2.5316 2.6472 2.6472 2.7382 2.7382 3.1838 3.1838 6.2337 6.2337 7.0401 7.0401 7.1621 7.1621 7.6167 7.6167 7.8773 7.8773 8.1036 8.1036 8.1938 8.1938 8.6640 8.6640 8.7985 8.7985 8.9827 8.9827 10.0062 10.0062 10.2658 10.2658 10.3760 10.3760 10.5396 10.5396 k = 0.2677-0.1898-0.4820 ( 5752 PWs) bands (ev): -11.2616 -11.2616 -11.1502 -11.1502 2.0851 2.0851 2.5024 2.5024 2.5306 2.5306 2.6607 2.6607 2.7487 2.7487 3.1780 3.1780 6.3006 6.3006 7.0277 7.0277 7.1596 7.1596 7.6111 7.6111 7.8461 7.8461 8.0641 8.0641 8.1753 8.1753 8.6574 8.6574 8.7856 8.7856 8.9616 8.9616 9.9916 9.9916 10.2624 10.2624 10.4088 10.4088 10.5404 10.5404 k = 0.2767-0.1961-0.4980 ( 5754 PWs) bands (ev): -11.2534 -11.2534 -11.1580 -11.1580 2.0904 2.0904 2.4714 2.4714 2.5270 2.5270 2.6792 2.6792 2.7657 2.7657 3.1724 3.1724 6.3642 6.3642 7.0182 7.0182 7.1571 7.1571 7.6055 7.6055 7.8141 7.8141 8.0321 8.0321 8.1581 8.1581 8.6496 8.6496 8.7782 8.7782 8.9397 8.9397 9.9767 9.9767 10.2429 10.2429 10.4462 10.4462 10.5424 10.5424 k = 0.2856-0.2025-0.5141 ( 5758 PWs) bands (ev): -11.2454 -11.2454 -11.1657 -11.1657 2.0955 2.0955 2.4390 2.4390 2.5192 2.5192 2.6996 2.6996 2.7875 2.7875 3.1671 3.1671 6.4238 6.4238 7.0116 7.0116 7.1542 7.1542 7.6002 7.6002 7.7813 7.7813 8.0080 8.0080 8.1424 8.1424 8.6395 8.6395 8.7775 8.7775 8.9171 8.9171 9.9619 9.9619 10.2139 10.2139 10.4810 10.4810 10.5452 10.5452 k = 0.2945-0.2088-0.5302 ( 5762 PWs) bands (ev): -11.2375 -11.2375 -11.1733 -11.1733 2.1003 2.1003 2.4065 2.4065 2.5086 2.5086 2.7209 2.7209 2.8124 2.8124 3.1620 3.1620 6.4790 6.4790 7.0076 7.0076 7.1506 7.1506 7.5958 7.5958 7.7484 7.7484 7.9915 7.9915 8.1281 8.1281 8.6267 8.6267 8.7836 8.7836 8.8940 8.8940 9.9477 9.9477 10.1781 10.1781 10.5101 10.5101 10.5488 10.5488 k = 0.3034-0.2151-0.5462 ( 5752 PWs) bands (ev): -11.2298 -11.2298 -11.1807 -11.1807 2.1047 2.1047 2.3746 2.3746 2.4965 2.4965 2.7425 2.7425 2.8393 2.8393 3.1574 3.1574 6.5293 6.5293 7.0059 7.0059 7.1457 7.1457 7.5928 7.5928 7.7165 7.7165 7.9820 7.9820 8.1151 8.1151 8.6117 8.6117 8.7959 8.7959 8.8707 8.8707 9.9341 9.9341 10.1369 10.1369 10.5304 10.5304 10.5544 10.5544 k = 0.3124-0.2214-0.5623 ( 5748 PWs) bands (ev): -11.2222 -11.2222 -11.1880 -11.1880 2.1085 2.1085 2.3436 2.3436 2.4837 2.4837 2.7641 2.7641 2.8670 2.8670 3.1532 3.1532 6.5745 6.5745 7.0061 7.0061 7.1390 7.1390 7.5919 7.5919 7.6870 7.6870 7.9787 7.9787 8.1035 8.1035 8.5954 8.5954 8.8132 8.8132 8.8473 8.8473 9.9215 9.9215 10.0914 10.0914 10.5392 10.5392 10.5642 10.5642 k = 0.3213-0.2278-0.5784 ( 5750 PWs) bands (ev): -11.2150 -11.2150 -11.1949 -11.1949 2.1115 2.1115 2.3141 2.3141 2.4705 2.4705 2.7855 2.7855 2.8948 2.8948 3.1497 3.1497 6.6144 6.6144 7.0074 7.0074 7.1302 7.1302 7.5936 7.5936 7.6611 7.6611 7.9808 7.9808 8.0932 8.0932 8.5786 8.5786 8.8223 8.8223 8.8361 8.8361 9.9099 9.9099 10.0423 10.0423 10.5404 10.5404 10.5739 10.5739 k = 0.3302-0.2341-0.5944 ( 5750 PWs) bands (ev): -11.2089 -11.2089 -11.2007 -11.2007 2.1135 2.1135 2.2863 2.2863 2.4575 2.4575 2.8067 2.8067 2.9221 2.9221 3.1472 3.1472 6.6495 6.6495 7.0092 7.0092 7.1188 7.1188 7.5979 7.5979 7.6402 7.6402 7.9876 7.9876 8.0839 8.0839 8.5618 8.5618 8.7994 8.7994 8.8602 8.8602 9.8992 9.8992 9.9905 9.9905 10.5378 10.5378 10.5798 10.5798 k = 0.3391-0.2404-0.6105 ( 5740 PWs) bands (ev): -11.2102 -11.2102 -11.1991 -11.1991 2.1139 2.1139 2.2609 2.2609 2.4447 2.4447 2.8274 2.8274 2.9483 2.9483 3.1459 3.1459 6.6800 6.6800 7.0105 7.0105 7.1047 7.1047 7.6026 7.6026 7.6277 7.6277 7.9985 7.9985 8.0756 8.0756 8.5455 8.5455 8.7761 8.7761 8.8877 8.8877 9.8892 9.8892 9.9372 9.9372 10.5323 10.5323 10.5811 10.5811 k = 0.3481-0.2467-0.6266 ( 5740 PWs) bands (ev): -11.2161 -11.2161 -11.1929 -11.1929 2.1122 2.1122 2.2385 2.2385 2.4324 2.4324 2.8477 2.8477 2.9726 2.9726 3.1464 3.1464 6.7065 6.7065 7.0106 7.0106 7.0879 7.0879 7.6008 7.6008 7.6308 7.6308 8.0130 8.0130 8.0681 8.0681 8.5298 8.5298 8.7531 8.7531 8.9173 8.9173 9.8712 9.8712 9.8916 9.8916 10.5243 10.5243 10.5783 10.5783 k = 0.3570-0.2531-0.6426 ( 5742 PWs) bands (ev): -11.2222 -11.2222 -11.1866 -11.1866 2.1075 2.1075 2.2200 2.2200 2.4206 2.4206 2.8675 2.8675 2.9941 2.9941 3.1493 3.1493 6.7299 6.7299 7.0091 7.0091 7.0686 7.0686 7.5964 7.5964 7.6453 7.6453 8.0305 8.0305 8.0614 8.0614 8.5149 8.5149 8.7305 8.7305 8.9485 8.9485 9.8203 9.8203 9.8792 9.8792 10.5137 10.5137 10.5719 10.5719 k = 0.3659-0.2594-0.6587 ( 5744 PWs) bands (ev): -11.2280 -11.2280 -11.1804 -11.1804 2.0993 2.0993 2.2060 2.2060 2.4095 2.4095 2.8865 2.8865 3.0120 3.0120 3.1553 3.1553 6.7505 6.7505 7.0057 7.0057 7.0473 7.0473 7.5951 7.5951 7.6647 7.6647 8.0505 8.0505 8.0554 8.0554 8.5009 8.5009 8.7087 8.7087 8.9807 8.9807 9.7635 9.7635 9.8739 9.8739 10.5010 10.5010 10.5625 10.5625 k = 0.6341-0.0010-0.4827 ( 5744 PWs) bands (ev): -11.2280 -11.2280 -11.1804 -11.1804 2.0993 2.0993 2.2060 2.2060 2.4095 2.4095 2.8866 2.8866 3.0120 3.0120 3.1553 3.1553 6.7505 6.7505 7.0057 7.0057 7.0473 7.0473 7.5951 7.5951 7.6647 7.6647 8.0505 8.0505 8.0553 8.0553 8.5009 8.5009 8.7086 8.7086 8.9808 8.9808 9.7636 9.7636 9.8738 9.8738 10.5010 10.5010 10.5624 10.5624 k = 0.6251 0.0163-0.4827 ( 5756 PWs) bands (ev): -11.2337 -11.2337 -11.1746 -11.1746 2.0877 2.0877 2.1966 2.1966 2.3991 2.3991 2.9050 2.9050 3.0256 3.0256 3.1648 3.1648 6.7691 6.7691 7.0004 7.0004 7.0246 7.0246 7.5976 7.5976 7.6873 7.6873 8.0496 8.0496 8.0727 8.0727 8.4880 8.4880 8.6877 8.6877 9.0137 9.0137 9.7062 9.7062 9.8707 9.8707 10.4863 10.4863 10.5507 10.5507 k = 0.6162 0.0336-0.4827 ( 5762 PWs) bands (ev): -11.2390 -11.2390 -11.1690 -11.1690 2.0735 2.0735 2.1909 2.1909 2.3894 2.3894 2.9226 2.9226 3.0351 3.0351 3.1777 3.1777 6.7860 6.7860 6.9931 6.9931 7.0015 7.0015 7.6038 7.6038 7.7120 7.7120 8.0444 8.0444 8.0962 8.0962 8.4760 8.4760 8.6680 8.6680 9.0466 9.0466 9.6491 9.6491 9.8697 9.8697 10.4702 10.4702 10.5373 10.5373 k = 0.6073 0.0509-0.4827 ( 5760 PWs) bands (ev): -11.2440 -11.2440 -11.1638 -11.1638 2.0579 2.0579 2.1879 2.1879 2.3804 2.3804 2.9393 2.9393 3.0410 3.0410 3.1933 3.1933 6.8015 6.8015 6.9760 6.9760 6.9866 6.9866 7.6132 7.6132 7.7378 7.7378 8.0396 8.0396 8.1202 8.1202 8.4652 8.4652 8.6501 8.6501 9.0790 9.0790 9.5928 9.5928 9.8709 9.8709 10.4533 10.4533 10.5227 10.5227 k = 0.5983 0.0682-0.4827 ( 5754 PWs) bands (ev): -11.2486 -11.2486 -11.1589 -11.1589 2.0419 2.0419 2.1864 2.1864 2.3721 2.3721 2.9550 2.9550 3.0442 3.0442 3.2104 3.2104 6.8158 6.8158 6.9527 6.9527 6.9774 6.9774 7.6252 7.6252 7.7642 7.7642 8.0350 8.0350 8.1441 8.1441 8.4553 8.4553 8.6344 8.6344 9.1104 9.1104 9.5376 9.5376 9.8745 9.8745 10.4363 10.4363 10.5074 10.5074 k = 0.5894 0.0855-0.4827 ( 5762 PWs) bands (ev): -11.2529 -11.2529 -11.1544 -11.1544 2.0264 2.0264 2.1859 2.1859 2.3646 2.3646 2.9698 2.9698 3.0456 3.0456 3.2280 3.2280 6.8291 6.8291 6.9299 6.9299 6.9680 6.9680 7.6393 7.6393 7.7903 7.7903 8.0306 8.0306 8.1666 8.1666 8.4464 8.4464 8.6217 8.6217 9.1403 9.1403 9.4840 9.4840 9.8804 9.8804 10.4201 10.4201 10.4920 10.4920 k = 0.5804 0.1028-0.4827 ( 5756 PWs) bands (ev): -11.2568 -11.2568 -11.1503 -11.1503 2.0116 2.0116 2.1859 2.1859 2.3579 2.3579 2.9834 2.9834 3.0459 3.0459 3.2455 3.2455 6.8413 6.8413 6.9082 6.9082 6.9587 6.9587 7.6550 7.6550 7.8158 7.8158 8.0264 8.0264 8.1869 8.1869 8.4384 8.4384 8.6128 8.6128 9.1681 9.1681 9.4322 9.4322 9.8888 9.8888 10.4055 10.4055 10.4769 10.4769 k = 0.5715 0.1201-0.4827 ( 5750 PWs) bands (ev): -11.2604 -11.2604 -11.1466 -11.1466 1.9980 1.9980 2.1863 2.1863 2.3519 2.3519 2.9957 2.9957 3.0455 3.0455 3.2621 3.2621 6.8523 6.8523 6.8881 6.8881 6.9495 6.9495 7.6717 7.6717 7.8402 7.8402 8.0223 8.0223 8.2036 8.2036 8.4314 8.4314 8.6085 8.6085 9.1934 9.1934 9.3826 9.3826 9.8993 9.8993 10.3935 10.3935 10.4626 10.4626 k = 0.5626 0.1374-0.4827 ( 5750 PWs) bands (ev): -11.2635 -11.2635 -11.1433 -11.1433 1.9856 1.9856 2.1867 2.1867 2.3466 2.3466 3.0069 3.0069 3.0448 3.0448 3.2775 3.2775 6.8613 6.8613 6.8708 6.8708 6.9409 6.9409 7.6888 7.6888 7.8631 7.8631 8.0182 8.0182 8.2160 8.2160 8.4252 8.4252 8.6095 8.6095 9.2158 9.2158 9.3357 9.3357 9.9115 9.9115 10.3852 10.3852 10.4497 10.4497 k = 0.5536 0.1547-0.4827 ( 5746 PWs) bands (ev): -11.2663 -11.2663 -11.1404 -11.1404 1.9748 1.9748 2.1873 2.1873 2.3421 2.3421 3.0166 3.0166 3.0438 3.0438 3.2913 3.2913 6.8521 6.8521 6.8724 6.8724 6.9331 6.9331 7.7059 7.7059 7.8842 7.8842 8.0142 8.0142 8.2237 8.2237 8.4198 8.4198 8.6157 8.6157 9.2347 9.2347 9.2923 9.2923 9.9246 9.9246 10.3815 10.3815 10.4387 10.4387 k = 0.5447 0.1720-0.4827 ( 5740 PWs) bands (ev): -11.2686 -11.2686 -11.1379 -11.1379 1.9655 1.9655 2.1878 2.1878 2.3383 2.3383 3.0250 3.0250 3.0429 3.0429 3.3034 3.3034 6.8382 6.8382 6.8798 6.8798 6.9263 6.9263 7.7222 7.7222 7.9033 7.9033 8.0100 8.0100 8.2270 8.2270 8.4152 8.4152 8.6265 8.6265 9.2418 9.2418 9.2610 9.2610 9.9377 9.9377 10.3827 10.3827 10.4307 10.4307 k = 0.5358 0.1893-0.4827 ( 5754 PWs) bands (ev): -11.2706 -11.2706 -11.1359 -11.1359 1.9578 1.9578 2.1882 2.1882 2.3352 2.3352 3.0319 3.0319 3.0420 3.0420 3.3135 3.3135 6.8264 6.8264 6.8860 6.8860 6.9206 6.9206 7.7369 7.7369 7.9203 7.9203 8.0057 8.0057 8.2270 8.2270 8.4113 8.4113 8.6402 8.6402 9.2120 9.2120 9.2679 9.2679 9.9496 9.9496 10.3872 10.3872 10.4287 10.4287 k = 0.5268 0.2066-0.4827 ( 5758 PWs) bands (ev): -11.2721 -11.2721 -11.1344 -11.1344 1.9517 1.9517 2.1886 2.1886 2.3327 2.3327 3.0373 3.0373 3.0414 3.0414 3.3215 3.3215 6.8171 6.8171 6.8908 6.8908 6.9163 6.9163 7.7495 7.7495 7.9348 7.9348 8.0013 8.0013 8.2250 8.2250 8.4083 8.4083 8.6549 8.6549 9.1819 9.1819 9.2774 9.2774 9.9595 9.9595 10.3902 10.3902 10.4379 10.4379 k = 0.5179 0.2239-0.4827 ( 5754 PWs) bands (ev): -11.2731 -11.2731 -11.1332 -11.1332 1.9474 1.9474 2.1889 2.1889 2.3310 2.3310 3.0400 3.0400 3.0420 3.0420 3.3273 3.3273 6.8103 6.8103 6.8940 6.8940 6.9134 6.9134 7.7592 7.7592 7.9465 7.9465 7.9969 7.9969 8.2223 8.2223 8.4060 8.4060 8.6680 8.6680 9.1583 9.1583 9.2844 9.2844 9.9667 9.9667 10.3900 10.3900 10.4596 10.4596 k = 0.5089 0.2411-0.4827 ( 5748 PWs) bands (ev): -11.2738 -11.2738 -11.1325 -11.1325 1.9448 1.9448 2.1890 2.1890 2.3300 2.3300 3.0400 3.0400 3.0440 3.0440 3.3308 3.3308 6.8062 6.8062 6.8957 6.8957 6.9118 6.9118 7.7653 7.7653 7.9547 7.9547 7.9932 7.9932 8.2202 8.2202 8.4046 8.4046 8.6771 8.6771 9.1431 9.1431 9.2887 9.2887 9.9711 9.9711 10.3888 10.3888 10.4881 10.4881 k = 0.5000 0.2584-0.4827 ( 5742 PWs) bands (ev): -11.2740 -11.2740 -11.1323 -11.1323 1.9439 1.9439 2.1891 2.1891 2.3297 2.3297 3.0399 3.0399 3.0447 3.0447 3.3320 3.3320 6.8049 6.8049 6.8962 6.8962 6.9114 6.9114 7.7673 7.7673 7.9578 7.9578 7.9916 7.9916 8.2194 8.2194 8.4041 8.4041 8.6804 8.6804 9.1379 9.1379 9.2901 9.2901 9.9726 9.9726 10.3882 10.3882 10.5058 10.5058 k = 0.5000 0.2584-0.4827 ( 5742 PWs) bands (ev): -11.2740 -11.2740 -11.1323 -11.1323 1.9439 1.9439 2.1891 2.1891 2.3297 2.3297 3.0399 3.0399 3.0447 3.0447 3.3320 3.3320 6.8049 6.8049 6.8962 6.8962 6.9114 6.9114 7.7673 7.7673 7.9578 7.9578 7.9916 7.9916 8.2194 8.2194 8.4041 8.4041 8.6804 8.6804 9.1379 9.1379 9.2901 9.2901 9.9726 9.9726 10.3882 10.3882 10.5058 10.5058 k = 0.5112 0.2642-0.4681 ( 5745 PWs) bands (ev): -11.2738 -11.2738 -11.1326 -11.1326 1.9450 1.9450 2.1890 2.1890 2.3303 2.3303 3.0399 3.0399 3.0439 3.0439 3.3305 3.3305 6.8058 6.8058 6.8973 6.8973 6.9134 6.9134 7.7586 7.7586 7.9566 7.9566 7.9975 7.9975 8.2202 8.2202 8.4024 8.4024 8.6815 8.6815 9.1288 9.1288 9.2991 9.2991 9.9715 9.9715 10.3880 10.3880 10.5063 10.5063 k = 0.5223 0.2700-0.4534 ( 5752 PWs) bands (ev): -11.2730 -11.2730 -11.1334 -11.1334 1.9481 1.9481 2.1889 2.1889 2.3321 2.3321 3.0396 3.0396 3.0415 3.0415 3.3260 3.3260 6.8084 6.8084 6.9006 6.9006 6.9193 6.9193 7.7351 7.7351 7.9532 7.9532 8.0124 8.0124 8.2226 8.2226 8.3979 8.3979 8.6846 8.6846 9.1060 9.1060 9.3215 9.3215 9.9683 9.9683 10.3877 10.3877 10.5077 10.5077 k = 0.5335 0.2758-0.4387 ( 5752 PWs) bands (ev): -11.2717 -11.2717 -11.1347 -11.1347 1.9534 1.9534 2.1886 2.1886 2.3351 2.3351 3.0364 3.0364 3.0404 3.0404 3.3187 3.3187 6.8130 6.8130 6.9061 6.9061 6.9288 6.9288 7.7019 7.7019 7.9478 7.9478 8.0304 8.0304 8.2264 8.2264 8.3919 8.3919 8.6893 8.6893 9.0762 9.0762 9.3508 9.3508 9.9630 9.9630 10.3883 10.3883 10.5098 10.5098 k = 0.5447 0.2815-0.4241 ( 5750 PWs) bands (ev): -11.2700 -11.2700 -11.1366 -11.1366 1.9607 1.9607 2.1883 2.1883 2.3392 2.3392 3.0304 3.0304 3.0404 3.0404 3.3085 3.3085 6.8197 6.8197 6.9134 6.9134 6.9417 6.9417 7.6628 7.6628 7.9409 7.9409 8.0464 8.0464 8.2313 8.2313 8.3866 8.3866 8.6953 8.6953 9.0433 9.0433 9.3830 9.3830 9.9558 9.9558 10.3910 10.3910 10.5122 10.5122 k = 0.5559 0.2873-0.4094 ( 5755 PWs) bands (ev): -11.2678 -11.2678 -11.1389 -11.1389 1.9701 1.9701 2.1879 2.1879 2.3446 2.3446 3.0226 3.0226 3.0404 3.0404 3.2956 3.2956 6.8286 6.8286 6.9224 6.9224 6.9576 6.9576 7.6203 7.6203 7.9331 7.9331 8.0570 8.0570 8.2371 8.2371 8.3834 8.3834 8.7027 8.7027 9.0091 9.0091 9.4164 9.4164 9.9467 9.9467 10.3963 10.3963 10.5142 10.5142 k = 0.5670 0.2931-0.3947 ( 5746 PWs) bands (ev): -11.2650 -11.2650 -11.1418 -11.1418 1.9814 1.9814 2.1874 2.1874 2.3511 2.3511 3.0131 3.0131 3.0403 3.0403 3.2802 3.2802 6.8399 6.8399 6.9325 6.9325 6.9759 6.9759 7.5758 7.5758 7.9250 7.9250 8.0604 8.0604 8.2435 8.2435 8.3832 8.3832 8.7119 8.7119 8.9745 8.9745 9.4503 9.4503 9.9360 9.9360 10.4042 10.4042 10.5150 10.5150 k = 0.5782 0.2989-0.3801 ( 5753 PWs) bands (ev): -11.2618 -11.2618 -11.1452 -11.1452 1.9947 1.9947 2.1870 2.1870 2.3588 2.3588 3.0021 3.0021 3.0401 3.0401 3.2624 3.2624 6.8536 6.8536 6.9431 6.9431 6.9964 6.9964 7.5306 7.5306 7.9170 7.9170 8.0567 8.0567 8.2504 8.2504 8.3848 8.3848 8.7242 8.7242 8.9400 8.9400 9.4839 9.4839 9.9240 9.9240 10.4143 10.4143 10.5141 10.5141 k = 0.5894 0.3046-0.3654 ( 5750 PWs) bands (ev): -11.2582 -11.2582 -11.1490 -11.1490 2.0099 2.0099 2.1866 2.1866 2.3676 2.3676 2.9894 2.9894 3.0394 3.0394 3.2425 3.2425 6.8696 6.8696 6.9532 6.9532 7.0186 7.0186 7.4859 7.4859 7.9098 7.9098 8.0471 8.0471 8.2577 8.2577 8.3862 8.3862 8.7406 8.7406 8.9063 8.9063 9.5171 9.5171 9.9109 9.9109 10.4257 10.4257 10.5111 10.5111 k = 0.6006 0.3104-0.3507 ( 5766 PWs) bands (ev): -11.2541 -11.2541 -11.1533 -11.1533 2.0267 2.0267 2.1863 2.1863 2.3775 2.3775 2.9753 2.9753 3.0382 3.0382 3.2210 3.2210 6.8880 6.8880 6.9612 6.9612 7.0422 7.0422 7.4434 7.4434 7.9037 7.9037 8.0335 8.0335 8.2653 8.2653 8.3850 8.3850 8.7625 8.7625 8.8736 8.8736 9.5494 9.5494 9.8969 9.8969 10.4374 10.4374 10.5059 10.5059 k = 0.6117 0.3162-0.3361 ( 5762 PWs) bands (ev): -11.2495 -11.2495 -11.1581 -11.1581 2.0452 2.0452 2.1864 2.1864 2.3884 2.3884 2.9598 2.9598 3.0360 3.0360 3.1984 3.1984 6.9084 6.9084 6.9648 6.9648 7.0668 7.0668 7.4053 7.4053 7.8991 7.8991 8.0176 8.0176 8.2733 8.2733 8.3798 8.3798 8.7901 8.7901 8.8422 8.8422 9.5805 9.5805 9.8824 9.8824 10.4477 10.4477 10.4987 10.4987 k = 0.6229 0.3220-0.3214 ( 5766 PWs) bands (ev): -11.2446 -11.2446 -11.1633 -11.1633 2.0648 2.0648 2.1870 2.1870 2.4004 2.4004 2.9429 2.9429 3.0319 3.0319 3.1756 3.1756 6.9307 6.9307 6.9612 6.9612 7.0924 7.0924 7.3746 7.3746 7.8962 7.8962 8.0010 8.0010 8.2818 8.2818 8.3702 8.3702 8.8125 8.8125 8.8233 8.8233 9.6103 9.6103 9.8674 9.8674 10.4542 10.4542 10.4913 10.4913 k = 0.6341 0.3277-0.3067 ( 5770 PWs) bands (ev): -11.2392 -11.2392 -11.1689 -11.1689 2.0850 2.0850 2.1887 2.1887 2.4134 2.4134 2.9248 2.9248 3.0249 3.0249 3.1540 3.1540 6.9467 6.9467 6.9549 6.9549 7.1187 7.1187 7.3542 7.3542 7.8950 7.8950 7.9846 7.9846 8.2906 8.2906 8.3567 8.3567 8.7852 8.7852 8.8611 8.8611 9.6383 9.6383 9.8522 9.8522 10.4528 10.4528 10.4868 10.4868 k = 0.6341 0.3277-0.3067 ( 5770 PWs) bands (ev): -11.2392 -11.2392 -11.1689 -11.1689 2.0850 2.0850 2.1887 2.1887 2.4134 2.4134 2.9248 2.9248 3.0249 3.0249 3.1540 3.1540 6.9467 6.9467 6.9549 6.9549 7.1187 7.1187 7.3542 7.3542 7.8950 7.8950 7.9846 7.9846 8.2906 8.2906 8.3567 8.3567 8.7852 8.7852 8.8611 8.8611 9.6383 9.6383 9.8522 9.8522 10.4528 10.4528 10.4868 10.4868 k = 0.6289 0.3251-0.2882 ( 5771 PWs) bands (ev): -11.2358 -11.2358 -11.1725 -11.1725 2.0974 2.0974 2.1899 2.1899 2.4180 2.4180 2.9111 2.9111 3.0230 3.0230 3.1452 3.1452 6.9450 6.9450 6.9516 6.9516 7.1694 7.1694 7.3416 7.3416 7.8835 7.8835 7.9955 7.9955 8.2832 8.2832 8.3441 8.3441 8.7935 8.7935 8.8623 8.8623 9.6440 9.6440 9.8566 9.8566 10.4154 10.4154 10.4703 10.4703 k = 0.6238 0.3224-0.2696 ( 5773 PWs) bands (ev): -11.2327 -11.2327 -11.1758 -11.1758 2.1095 2.1095 2.1939 2.1939 2.4222 2.4222 2.8970 2.8970 3.0184 3.0184 3.1364 3.1364 6.9393 6.9393 6.9432 6.9432 7.2223 7.2223 7.3352 7.3352 7.8767 7.8767 8.0061 8.0061 8.2756 8.2756 8.3322 8.3322 8.8041 8.8041 8.8661 8.8661 9.6509 9.6509 9.8609 9.8609 10.3721 10.3721 10.4534 10.4534 k = 0.6186 0.3197-0.2510 ( 5768 PWs) bands (ev): -11.2297 -11.2297 -11.1790 -11.1790 2.1214 2.1214 2.2006 2.2006 2.4261 2.4261 2.8825 2.8825 3.0116 3.0116 3.1273 3.1273 6.9271 6.9271 6.9343 6.9343 7.2748 7.2748 7.3357 7.3357 7.8747 7.8747 8.0162 8.0162 8.2680 8.2680 8.3208 8.3208 8.8169 8.8169 8.8727 8.8727 9.6588 9.6588 9.8652 9.8652 10.3274 10.3274 10.4323 10.4323 k = 0.6135 0.3171-0.2325 ( 5760 PWs) bands (ev): -11.2269 -11.2269 -11.1820 -11.1820 2.1330 2.1330 2.2102 2.2102 2.4296 2.4296 2.8676 2.8676 3.0027 3.0027 3.1178 3.1178 6.9114 6.9114 6.9228 6.9228 7.3255 7.3255 7.3431 7.3431 7.8773 7.8773 8.0261 8.0261 8.2601 8.2601 8.3100 8.3100 8.8318 8.8318 8.8821 8.8821 9.6675 9.6675 9.8693 9.8693 10.2826 10.2826 10.4068 10.4068 k = 0.6083 0.3144-0.2139 ( 5757 PWs) bands (ev): -11.2244 -11.2244 -11.1848 -11.1848 2.1445 2.1445 2.2221 2.2221 2.4328 2.4328 2.8524 2.8524 2.9922 2.9922 3.1074 3.1074 6.8939 6.8939 6.9081 6.9081 7.3568 7.3568 7.3740 7.3740 7.8841 7.8841 8.0356 8.0356 8.2522 8.2522 8.3000 8.3000 8.8489 8.8489 8.8941 8.8941 9.6769 9.6769 9.8729 9.8729 10.2381 10.2381 10.3773 10.3773 k = 0.6031 0.3118-0.1953 ( 5755 PWs) bands (ev): -11.2221 -11.2221 -11.1874 -11.1874 2.1562 2.1562 2.2362 2.2362 2.4358 2.4358 2.8369 2.8369 2.9804 2.9804 3.0960 3.0960 6.8751 6.8751 6.8907 6.8907 7.3764 7.3764 7.4200 7.4200 7.8949 7.8949 8.0448 8.0448 8.2442 8.2442 8.2906 8.2906 8.8679 8.8679 8.9086 8.9086 9.6867 9.6867 9.8760 9.8760 10.1946 10.1946 10.3444 10.3445 k = 0.5980 0.3091-0.1768 ( 5749 PWs) bands (ev): -11.2200 -11.2200 -11.1899 -11.1899 2.1684 2.1684 2.2520 2.2520 2.4386 2.4386 2.8211 2.8211 2.9676 2.9676 3.0832 3.0832 6.8555 6.8555 6.8712 6.8712 7.4008 7.4008 7.4634 7.4634 7.9090 7.9090 8.0540 8.0540 8.2363 8.2363 8.2819 8.2819 8.8888 8.8888 8.9254 8.9254 9.6965 9.6965 9.8783 9.8783 10.1521 10.1521 10.3089 10.3089 k = 0.5928 0.3064-0.1582 ( 5751 PWs) bands (ev): -11.2181 -11.2181 -11.1921 -11.1921 2.1813 2.1813 2.2691 2.2691 2.4412 2.4412 2.8052 2.8052 2.9538 2.9538 3.0690 3.0690 6.8353 6.8353 6.8504 6.8504 7.4292 7.4292 7.5042 7.5042 7.9261 7.9261 8.0631 8.0631 8.2286 8.2286 8.2740 8.2740 8.9115 8.9115 8.9443 8.9443 9.7061 9.7061 9.8796 9.8796 10.1111 10.1111 10.2713 10.2713 k = 0.5877 0.3038-0.1396 ( 5741 PWs) bands (ev): -11.2165 -11.2165 -11.1941 -11.1941 2.1952 2.1952 2.2873 2.2873 2.4438 2.4438 2.7892 2.7892 2.9394 2.9394 3.0533 3.0533 6.8149 6.8149 6.8289 6.8289 7.4605 7.4605 7.5425 7.5425 7.9453 7.9453 8.0723 8.0723 8.2211 8.2211 8.2667 8.2667 8.9356 8.9356 8.9649 8.9649 9.7151 9.7151 9.8798 9.8798 10.0719 10.0719 10.2322 10.2322 k = 0.5825 0.3011-0.1211 ( 5733 PWs) bands (ev): -11.2150 -11.2150 -11.1960 -11.1960 2.2102 2.2102 2.3063 2.3063 2.4463 2.4463 2.7731 2.7731 2.9243 2.9243 3.0361 3.0361 6.7946 6.7946 6.8071 6.8071 7.4941 7.4941 7.5784 7.5784 7.9662 7.9662 8.0817 8.0817 8.2140 8.2140 8.2600 8.2600 8.9610 8.9610 8.9871 8.9871 9.7233 9.7233 9.8787 9.8787 10.0347 10.0347 10.1924 10.1924 k = 0.5774 0.2984-0.1025 ( 5737 PWs) bands (ev): -11.2137 -11.2137 -11.1977 -11.1977 2.2263 2.2263 2.3259 2.3259 2.4488 2.4488 2.7570 2.7570 2.9088 2.9088 3.0174 3.0174 6.7746 6.7746 6.7854 6.7854 7.5292 7.5292 7.6122 7.6122 7.9880 7.9880 8.0915 8.0915 8.2075 8.2075 8.2541 8.2541 8.9875 8.9875 9.0105 9.0105 9.7304 9.7304 9.8759 9.8759 9.9998 9.9998 10.1523 10.1523 k = 0.5722 0.2958-0.0839 ( 5732 PWs) bands (ev): -11.2126 -11.2126 -11.1992 -11.1992 2.2435 2.2435 2.3461 2.3461 2.4514 2.4514 2.7410 2.7410 2.8928 2.8928 2.9973 2.9973 6.7551 6.7551 6.7643 6.7643 7.5652 7.5652 7.6438 7.6438 8.0101 8.0101 8.1017 8.1017 8.2017 8.2017 8.2487 8.2487 9.0147 9.0147 9.0347 9.0347 9.7363 9.7363 9.8712 9.8712 9.9676 9.9676 10.1124 10.1124 k = 0.5670 0.2931-0.0654 ( 5738 PWs) bands (ev): -11.2117 -11.2117 -11.2005 -11.2005 2.2619 2.2619 2.3666 2.3666 2.4542 2.4542 2.7252 2.7252 2.8764 2.8764 2.9757 2.9757 6.7362 6.7362 6.7439 6.7439 7.6014 7.6014 7.6735 7.6735 8.0319 8.0319 8.1124 8.1124 8.1966 8.1966 8.2439 8.2439 9.0424 9.0424 9.0597 9.0597 9.7408 9.7408 9.8641 9.8641 9.9386 9.9386 10.0732 10.0732 k = 0.5619 0.2904-0.0468 ( 5736 PWs) bands (ev): -11.2109 -11.2109 -11.2017 -11.2017 2.2814 2.2814 2.3874 2.3874 2.4571 2.4571 2.7096 2.7096 2.8598 2.8598 2.9529 2.9529 6.7183 6.7183 6.7245 6.7245 7.6372 7.6372 7.7012 7.7012 8.0530 8.0530 8.1236 8.1236 8.1924 8.1924 8.2397 8.2397 9.0702 9.0702 9.0849 9.0849 9.7439 9.7439 9.8541 9.8541 9.9136 9.9136 10.0351 10.0351 k = 0.5567 0.2878-0.0282 ( 5730 PWs) bands (ev): -11.2102 -11.2102 -11.2027 -11.2027 2.3020 2.3020 2.4084 2.4084 2.4603 2.4603 2.6943 2.6943 2.8427 2.8427 2.9289 2.9289 6.7013 6.7013 6.7062 6.7062 7.6720 7.6720 7.7271 7.7271 8.0729 8.0729 8.1351 8.1351 8.1891 8.1891 8.2361 8.2361 9.0978 9.0978 9.1101 9.1101 9.7458 9.7458 9.8408 9.8408 9.8929 9.8929 9.9986 9.9986 k = 0.5516 0.2851-0.0097 ( 5737 PWs) bands (ev): -11.2097 -11.2097 -11.2036 -11.2036 2.3235 2.3235 2.4295 2.4295 2.4637 2.4637 2.6795 2.6795 2.8255 2.8255 2.9038 2.9038 6.6854 6.6854 6.6892 6.6892 7.7052 7.7052 7.7511 7.7511 8.0913 8.0913 8.1467 8.1467 8.1872 8.1872 8.2330 8.2330 9.1248 9.1248 9.1350 9.1350 9.7463 9.7463 9.8248 9.8248 9.8761 9.8761 9.9640 9.9640 k = 0.5464 0.2824 0.0089 ( 5740 PWs) bands (ev): -11.2094 -11.2094 -11.2043 -11.2043 2.3459 2.3459 2.4507 2.4507 2.4675 2.4675 2.6653 2.6653 2.8079 2.8079 2.8777 2.8777 6.6708 6.6708 6.6736 6.6736 7.7364 7.7364 7.7731 7.7731 8.1081 8.1081 8.1573 8.1573 8.1869 8.1869 8.2306 8.2306 9.1510 9.1510 9.1592 9.1592 9.7458 9.7458 9.8077 9.8077 9.8619 9.8619 9.9316 9.9316 k = 0.5413 0.2798 0.0275 ( 5730 PWs) bands (ev): -11.2091 -11.2091 -11.2049 -11.2049 2.3689 2.3689 2.4714 2.4714 2.4721 2.4721 2.6518 2.6518 2.7900 2.7900 2.8509 2.8509 6.6575 6.6575 6.6595 6.6595 7.7651 7.7651 7.7932 7.7932 8.1234 8.1234 8.1657 8.1657 8.1895 8.1895 8.2287 8.2287 9.1759 9.1759 9.1825 9.1825 9.7443 9.7443 9.7910 9.7910 9.8490 9.8490 9.9017 9.9017 k = 0.5361 0.2771 0.0460 ( 5740 PWs) bands (ev): -11.2088 -11.2088 -11.2055 -11.2055 2.3925 2.3925 2.4760 2.4760 2.4931 2.4931 2.6392 2.6392 2.7719 2.7719 2.8235 2.8235 6.6455 6.6455 6.6469 6.6469 7.7909 7.7909 7.8113 7.8113 8.1370 8.1370 8.1704 8.1704 8.1956 8.1956 8.2274 8.2274 9.1992 9.1992 9.2044 9.2044 9.7422 9.7422 9.7757 9.7757 9.8367 9.8367 9.8746 9.8746 k = 0.5309 0.2744 0.0646 ( 5747 PWs) bands (ev): -11.2087 -11.2087 -11.2059 -11.2059 2.4162 2.4162 2.4808 2.4808 2.5143 2.5143 2.6278 2.6278 2.7536 2.7536 2.7957 2.7957 6.6350 6.6350 6.6359 6.6359 7.8134 7.8134 7.8274 7.8274 8.1489 8.1489 8.1727 8.1727 8.2036 8.2036 8.2268 8.2268 9.2206 9.2206 9.2246 9.2246 9.7396 9.7396 9.7623 9.7623 9.8249 9.8249 9.8506 9.8506 k = 0.5258 0.2718 0.0832 ( 5743 PWs) bands (ev): -11.2085 -11.2085 -11.2063 -11.2063 2.4395 2.4395 2.4859 2.4859 2.5353 2.5353 2.6181 2.6181 2.7349 2.7349 2.7676 2.7676 6.6261 6.6261 6.6266 6.6266 7.8324 7.8324 7.8413 7.8413 8.1591 8.1591 8.1742 8.1742 8.2115 8.2115 8.2268 8.2268 9.2395 9.2395 9.2427 9.2427 9.7369 9.7369 9.7510 9.7510 9.8138 9.8138 9.8298 9.8298 k = 0.5206 0.2691 0.1017 ( 5755 PWs) bands (ev): -11.2084 -11.2084 -11.2066 -11.2066 2.4616 2.4616 2.4911 2.4911 2.5561 2.5561 2.6110 2.6110 2.7161 2.7161 2.7396 2.7396 6.6186 6.6186 6.6189 6.6189 7.8478 7.8478 7.8530 7.8530 8.1672 8.1672 8.1755 8.1755 8.2184 8.2184 8.2275 8.2275 9.2558 9.2558 9.2582 9.2582 9.7342 9.7342 9.7419 9.7419 9.8036 9.8036 9.8126 9.8126 k = 0.5155 0.2664 0.1203 ( 5758 PWs) bands (ev): -11.2082 -11.2082 -11.2069 -11.2069 2.4810 2.4810 2.4964 2.4964 2.5768 2.5768 2.6078 2.6078 2.6970 2.6970 2.7120 2.7120 6.6128 6.6128 6.6129 6.6129 7.8595 7.8595 7.8624 7.8624 8.1731 8.1731 8.1768 8.1768 8.2237 8.2237 8.2288 8.2288 9.2689 9.2689 9.2708 9.2708 9.7317 9.7317 9.7352 9.7352 9.7947 9.7947 9.7991 9.7991 k = 0.5103 0.2638 0.1389 ( 5754 PWs) bands (ev): -11.2081 -11.2081 -11.2072 -11.2072 2.4956 2.4956 2.5013 2.5013 2.5973 2.5973 2.6104 2.6104 2.6777 2.6777 2.6854 2.6854 6.6086 6.6086 6.6087 6.6087 7.8677 7.8677 7.8693 7.8693 8.1770 8.1770 8.1781 8.1781 8.2274 8.2274 8.2302 8.2302 9.2787 9.2787 9.2800 9.2800 9.7295 9.7295 9.7306 9.7306 9.7878 9.7878 9.7895 9.7895 k = 0.5052 0.2611 0.1574 ( 5755 PWs) bands (ev): -11.2079 -11.2079 -11.2074 -11.2074 2.5039 2.5039 2.5052 2.5052 2.6173 2.6173 2.6203 2.6203 2.6583 2.6583 2.6606 2.6606 6.6061 6.6061 6.6061 6.6061 7.8726 7.8726 7.8734 7.8734 8.1789 8.1789 8.1791 8.1791 8.2298 8.2298 8.2311 8.2311 9.2849 9.2849 9.2855 9.2855 9.7280 9.7280 9.7282 9.7282 9.7832 9.7832 9.7838 9.7838 k = 0.5000 0.2584 0.1760 ( 5746 PWs) bands (ev): -11.2077 -11.2077 -11.2076 -11.2076 2.5065 2.5065 2.5066 2.5066 2.6333 2.6333 2.6334 2.6334 2.6425 2.6425 2.6426 2.6426 6.6052 6.6052 6.6053 6.6053 7.8745 7.8745 7.8745 7.8745 8.1795 8.1795 8.1795 8.1795 8.2310 8.2310 8.2310 8.2310 9.2871 9.2871 9.2871 9.2871 9.7274 9.7274 9.7274 9.7274 9.7818 9.7818 9.7818 9.7818 k = 0.5000-0.3544-0.2414 ( 5740 PWs) bands (ev): -11.2070 -11.2070 -11.2070 -11.2070 2.5162 2.5162 2.5162 2.5162 2.5905 2.5905 2.5906 2.5906 2.6993 2.6993 2.6994 2.6994 6.5727 6.5727 6.5727 6.5727 7.5739 7.5739 7.5740 7.5740 7.8714 7.8714 7.8715 7.8715 8.4166 8.4166 8.4166 8.4166 8.8490 8.8490 8.8491 8.8491 10.2176 10.2176 10.2177 10.2177 10.5267 10.5267 10.5267 10.5267 k = 0.5122-0.3427-0.2334 ( 5746 PWs) bands (ev): -11.2077 -11.2077 -11.2063 -11.2063 2.4945 2.4945 2.5372 2.5372 2.5591 2.5591 2.6225 2.6225 2.6896 2.6896 2.7100 2.7100 6.5699 6.5699 6.5775 6.5775 7.5569 7.5569 7.5889 7.5889 7.8627 7.8627 7.8828 7.8828 8.3786 8.3786 8.4528 8.4528 8.8107 8.8107 8.8880 8.8880 10.2063 10.2063 10.2203 10.2203 10.5214 10.5214 10.5314 10.5314 k = 0.5244-0.3310-0.2254 ( 5752 PWs) bands (ev): -11.2084 -11.2084 -11.2055 -11.2055 2.4726 2.4726 2.5264 2.5264 2.5585 2.5585 2.6537 2.6537 2.6823 2.6823 2.7212 2.7212 6.5693 6.5693 6.5845 6.5845 7.5382 7.5382 7.6012 7.6012 7.8570 7.8570 7.8963 7.8963 8.3400 8.3400 8.4861 8.4861 8.7737 8.7737 8.9271 8.9271 10.1865 10.1865 10.2147 10.2147 10.5157 10.5157 10.5356 10.5356 k = 0.5366-0.3192-0.2174 ( 5744 PWs) bands (ev): -11.2091 -11.2091 -11.2047 -11.2047 2.4508 2.4508 2.4957 2.4957 2.5758 2.5758 2.6711 2.6711 2.6918 2.6918 2.7327 2.7327 6.5708 6.5708 6.5934 6.5934 7.5185 7.5185 7.6101 7.6101 7.8542 7.8542 7.9115 7.9115 8.3019 8.3019 8.5152 8.5152 8.7386 8.7386 8.9658 8.9658 10.1588 10.1588 10.2016 10.2016 10.5101 10.5101 10.5397 10.5397 k = 0.5488-0.3075-0.2094 ( 5746 PWs) bands (ev): -11.2098 -11.2098 -11.2038 -11.2038 2.4291 2.4291 2.4656 2.4656 2.5879 2.5879 2.6732 2.6732 2.7217 2.7217 2.7445 2.7445 6.5745 6.5745 6.6044 6.6044 7.4981 7.4981 7.6156 7.6156 7.8540 7.8540 7.9277 7.9277 8.2658 8.2658 8.5386 8.5386 8.7068 8.7068 9.0038 9.0038 10.1244 10.1244 10.1821 10.1821 10.5056 10.5056 10.5438 10.5438 k = 0.5609-0.2957-0.2014 ( 5748 PWs) bands (ev): -11.2106 -11.2106 -11.2029 -11.2029 2.4076 2.4076 2.4365 2.4365 2.5922 2.5922 2.6817 2.6817 2.7504 2.7504 2.7589 2.7589 6.5803 6.5803 6.6174 6.6174 7.4773 7.4773 7.6173 7.6173 7.8555 7.8555 7.9445 7.9445 8.2332 8.2332 8.5538 8.5538 8.6803 8.6803 9.0406 9.0406 10.0847 10.0847 10.1572 10.1572 10.5027 10.5027 10.5479 10.5479 k = 0.5731-0.2840-0.1934 ( 5750 PWs) bands (ev): -11.2114 -11.2114 -11.2019 -11.2019 2.3860 2.3860 2.4090 2.4090 2.5894 2.5894 2.6972 2.6972 2.7655 2.7655 2.7869 2.7869 6.5883 6.5883 6.6322 6.6322 7.4562 7.4562 7.6155 7.6155 7.8574 7.8574 7.9612 7.9612 8.2057 8.2057 8.5578 8.5578 8.6622 8.6622 9.0755 9.0755 10.0414 10.0414 10.1282 10.1282 10.5019 10.5019 10.5519 10.5519 k = 0.5853-0.2722-0.1854 ( 5747 PWs) bands (ev): -11.2122 -11.2122 -11.2008 -11.2008 2.3637 2.3637 2.3835 2.3835 2.5822 2.5822 2.7171 2.7171 2.7772 2.7772 2.8177 2.8177 6.5986 6.5986 6.6490 6.6490 7.4349 7.4349 7.6104 7.6104 7.8582 7.8582 7.9771 7.9771 8.1850 8.1850 8.5501 8.5501 8.6532 8.6532 9.1080 9.1080 9.9961 9.9961 10.0964 10.0964 10.5033 10.5033 10.5554 10.5554 k = 0.5975-0.2605-0.1774 ( 5749 PWs) bands (ev): -11.2132 -11.2132 -11.1996 -11.1996 2.3404 2.3404 2.3607 2.3607 2.5727 2.5727 2.7392 2.7392 2.7885 2.7885 2.8481 2.8481 6.6110 6.6110 6.6676 6.6676 7.4136 7.4136 7.6020 7.6020 7.8569 7.8569 7.9915 7.9915 8.1722 8.1722 8.5349 8.5349 8.6495 8.6495 9.1372 9.1372 9.9503 9.9503 10.0629 10.0629 10.5069 10.5069 10.5581 10.5581 k = 0.6097-0.2487-0.1694 ( 5746 PWs) bands (ev): -11.2142 -11.2142 -11.1983 -11.1983 2.3165 2.3165 2.3403 2.3403 2.5621 2.5621 2.7624 2.7624 2.7997 2.7997 2.8778 2.8778 6.6257 6.6257 6.6879 6.6879 7.3921 7.3921 7.5902 7.5902 7.8537 7.8537 8.0035 8.0035 8.1678 8.1678 8.5177 8.5177 8.6462 8.6462 9.1622 9.1622 9.9057 9.9057 10.0286 10.0286 10.5122 10.5122 10.5598 10.5598 k = 0.6219-0.2370-0.1614 ( 5744 PWs) bands (ev): -11.2152 -11.2152 -11.1969 -11.1969 2.2927 2.2927 2.3216 2.3216 2.5508 2.5508 2.7859 2.7859 2.8109 2.8109 2.9065 2.9065 6.6425 6.6425 6.7099 6.7099 7.3705 7.3705 7.5750 7.5750 7.8493 7.8493 8.0124 8.0124 8.1708 8.1708 8.5017 8.5017 8.6412 8.6412 9.1817 9.1817 9.8640 9.8640 9.9941 9.9941 10.5187 10.5187 10.5604 10.5604 k = 0.6341-0.2252-0.1534 ( 5744 PWs) bands (ev): -11.2164 -11.2164 -11.1953 -11.1953 2.2695 2.2695 2.3043 2.3043 2.5392 2.5392 2.8087 2.8087 2.8229 2.8229 2.9342 2.9342 6.6614 6.6614 6.7334 6.7334 7.3485 7.3485 7.5566 7.5566 7.8453 7.8453 8.0176 8.0176 8.1801 8.1801 8.4881 8.4881 8.6342 8.6342 9.1944 9.1944 9.8271 9.8271 9.9600 9.9600 10.5257 10.5257 10.5598 10.5598 k = 0.6463-0.2135-0.1454 ( 5752 PWs) bands (ev): -11.2178 -11.2178 -11.1936 -11.1936 2.2473 2.2473 2.2881 2.2881 2.5274 2.5274 2.8270 2.8270 2.8390 2.8390 2.9607 2.9607 6.6823 6.6823 6.7584 6.7584 7.3261 7.3261 7.5353 7.5353 7.8432 7.8432 8.0185 8.0185 8.1938 8.1938 8.4768 8.4768 8.6262 8.6262 9.1988 9.1988 9.7967 9.7967 9.9266 9.9266 10.5322 10.5322 10.5582 10.5582 k = 0.6585-0.2017-0.1374 ( 5753 PWs) bands (ev): -11.2192 -11.2192 -11.1918 -11.1918 2.2261 2.2261 2.2729 2.2729 2.5155 2.5155 2.8392 2.8392 2.8608 2.8608 2.9859 2.9859 6.7052 6.7052 6.7847 6.7847 7.3031 7.3031 7.5117 7.5117 7.8438 7.8438 8.0152 8.0152 8.2105 8.2105 8.4665 8.4665 8.6193 8.6193 9.1939 9.1939 9.7742 9.7742 9.8941 9.8941 10.5369 10.5369 10.5560 10.5560 k = 0.6706-0.1900-0.1294 ( 5758 PWs) bands (ev): -11.2208 -11.2208 -11.1899 -11.1899 2.2060 2.2060 2.2587 2.2587 2.5037 2.5037 2.8498 2.8498 2.8835 2.8835 3.0097 3.0097 6.7299 6.7299 6.8121 6.8121 7.2793 7.2793 7.4867 7.4867 7.8476 7.8476 8.0080 8.0080 8.2289 8.2289 8.4554 8.4554 8.6160 8.6160 9.1792 9.1792 9.7604 9.7604 9.8625 9.8625 10.5382 10.5382 10.5541 10.5541 k = 0.6828-0.1782-0.1214 ( 5762 PWs) bands (ev): -11.2225 -11.2225 -11.1878 -11.1878 2.1872 2.1872 2.2455 2.2455 2.4919 2.4919 2.8599 2.8599 2.9059 2.9059 3.0321 3.0321 6.7562 6.7562 6.8404 6.8404 7.2545 7.2545 7.4613 7.4613 7.8546 7.8546 7.9974 7.9974 8.2480 8.2480 8.4414 8.4414 8.6186 8.6186 9.1552 9.1552 9.7549 9.7549 9.8319 9.8319 10.5352 10.5352 10.5528 10.5528 k = 0.6950-0.1665-0.1134 ( 5761 PWs) bands (ev): -11.2244 -11.2244 -11.1855 -11.1855 2.1695 2.1695 2.2335 2.2335 2.4802 2.4802 2.8697 2.8697 2.9275 2.9275 3.0531 3.0531 6.7838 6.7838 6.8691 6.8691 7.2286 7.2286 7.4366 7.4366 7.8649 7.8649 7.9843 7.9843 8.2671 8.2671 8.4239 8.4239 8.6280 8.6280 9.1234 9.1234 9.7566 9.7566 9.8026 9.8026 10.5291 10.5291 10.5505 10.5505 k = 0.7072-0.1547-0.1054 ( 5753 PWs) bands (ev): -11.2264 -11.2264 -11.1832 -11.1832 2.1529 2.1529 2.2226 2.2226 2.4687 2.4687 2.8793 2.8793 2.9481 2.9481 3.0727 3.0727 6.8123 6.8123 6.8977 6.8977 7.2018 7.2018 7.4134 7.4134 7.8781 7.8781 7.9695 7.9695 8.2854 8.2854 8.4034 8.4034 8.6439 8.6439 9.0853 9.0853 9.7615 9.7615 9.7769 9.7769 10.5209 10.5209 10.5459 10.5459 k = 0.7194-0.1430-0.0974 ( 5754 PWs) bands (ev): -11.2286 -11.2286 -11.1806 -11.1806 2.1374 2.1374 2.2129 2.2129 2.4573 2.4573 2.8887 2.8887 2.9674 2.9674 3.0909 3.0909 6.8413 6.8413 6.9252 6.9252 7.1743 7.1743 7.3927 7.3927 7.8941 7.8941 7.9540 7.9540 8.3021 8.3021 8.3815 8.3815 8.6651 8.6651 9.0430 9.0430 9.7430 9.7430 9.7799 9.7799 10.5111 10.5111 10.5384 10.5384 k = 0.7316-0.1313-0.0894 ( 5764 PWs) bands (ev): -11.2310 -11.2310 -11.1779 -11.1779 2.1230 2.1230 2.2046 2.2046 2.4460 2.4460 2.8979 2.8979 2.9851 2.9851 3.1080 3.1080 6.8701 6.8701 6.9499 6.9499 7.1476 7.1476 7.3754 7.3754 7.9123 7.9123 7.9387 7.9387 8.3157 8.3157 8.3606 8.3606 8.6907 8.6907 8.9981 8.9981 9.7163 9.7163 9.7950 9.7950 10.4995 10.4995 10.5283 10.5283 k = 0.7438-0.1195-0.0814 ( 5768 PWs) bands (ev): -11.2336 -11.2336 -11.1751 -11.1751 2.1095 2.1095 2.1977 2.1977 2.4350 2.4350 2.9070 2.9070 3.0008 3.0008 3.1241 3.1241 6.8979 6.8979 6.9676 6.9676 7.1252 7.1252 7.3626 7.3626 7.9205 7.9205 7.9365 7.9365 8.3199 8.3199 8.3476 8.3476 8.7197 8.7197 8.9519 8.9519 9.6898 9.6898 9.8128 9.8128 10.4861 10.4861 10.5158 10.5158 k = 0.7560-0.1078-0.0734 ( 5764 PWs) bands (ev): -11.2363 -11.2363 -11.1721 -11.1721 2.0969 2.0969 2.1924 2.1924 2.4241 2.4241 2.9160 2.9160 3.0141 3.0141 3.1393 3.1393 6.9238 6.9238 6.9710 6.9710 7.1139 7.1139 7.3552 7.3552 7.9075 7.9075 7.9589 7.9589 8.3072 8.3072 8.3505 8.3505 8.7513 8.7513 8.9059 8.9059 9.6638 9.6638 9.8321 9.8321 10.4706 10.4706 10.5018 10.5018 k = 0.7682-0.0960-0.0654 ( 5770 PWs) bands (ev): -11.2392 -11.2392 -11.1689 -11.1689 2.0850 2.0850 2.1886 2.1886 2.4134 2.4134 2.9248 2.9248 3.0249 3.0249 3.1540 3.1540 6.9467 6.9467 6.9550 6.9550 7.1187 7.1187 7.3542 7.3542 7.8950 7.8950 7.9846 7.9846 8.2906 8.2906 8.3566 8.3566 8.7852 8.7852 8.8611 8.8611 9.6384 9.6384 9.8522 9.8522 10.4528 10.4528 10.4868 10.4868 Writing output data file Zr3O.save init_run : 0.14s CPU 0.29s WALL ( 1 calls) electrons : 235.68s CPU 238.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 235.67s CPU 238.73s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 246 calls) cegterg : 210.88s CPU 213.47s WALL ( 541 calls) Called by sum_band: Called by *egterg: h_psi : 156.48s CPU 158.26s WALL ( 9139 calls) s_psi : 2.84s CPU 2.94s WALL ( 9139 calls) g_psi : 0.40s CPU 0.39s WALL ( 8352 calls) cdiaghg : 49.60s CPU 50.64s WALL ( 8598 calls) cegterg:over : 7.92s CPU 7.91s WALL ( 8352 calls) cegterg:upda : 7.32s CPU 7.29s WALL ( 8352 calls) cegterg:last : 4.33s CPU 4.33s WALL ( 1805 calls) cdiaghg:chol : 2.76s CPU 2.90s WALL ( 8598 calls) cdiaghg:inve : 1.67s CPU 1.66s WALL ( 8598 calls) cdiaghg:para : 2.82s CPU 2.93s WALL ( 17196 calls) Called by h_psi: h_psi:vloc : 144.64s CPU 146.41s WALL ( 9139 calls) h_psi:vnl : 11.48s CPU 11.48s WALL ( 9139 calls) add_vuspsi : 4.83s CPU 4.82s WALL ( 9139 calls) General routines calbec : 6.62s CPU 6.63s WALL ( 9139 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 135.48s CPU 136.91s WALL ( 974560 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.17s WALL ( 492 calls) Parallel routines fft_scatter : 38.72s CPU 39.15s WALL ( 974583 calls) PWSCF : 4m 7.36s CPU 4m25.82s WALL This run was terminated on: 21:10:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=