Program PWSCF v.5.1.1 starts on 11Oct2015 at 0:16:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KNO3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 6 1074 466 74 Max 36 21 7 1080 482 77 Sum 1705 985 291 51645 22819 3643 bravais-lattice index = 14 lattice parameter (alat) = 8.2278 a.u. unit-cell volume = 524.0890 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.227779 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.210876 celldm(5)= 0.210876 celldm(6)= 0.210876 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.210876 0.977513 0.000000 ) a(3) = ( 0.210876 0.170235 0.962575 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.215727 -0.180922 ) b(2) = ( 0.000000 1.023004 -0.180922 ) b(3) = ( 0.000000 0.000000 1.038880 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 298 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0131579 -0.0028385 -0.0023806), wk = 0.0033557 k( 3) = ( 0.0263158 -0.0056770 -0.0047611), wk = 0.0033557 k( 4) = ( 0.0394737 -0.0085155 -0.0071417), wk = 0.0033557 k( 5) = ( 0.0526316 -0.0113541 -0.0095222), wk = 0.0033557 k( 6) = ( 0.0657895 -0.0141926 -0.0119028), wk = 0.0033557 k( 7) = ( 0.0789474 -0.0170311 -0.0142834), wk = 0.0033557 k( 8) = ( 0.0921053 -0.0198696 -0.0166639), wk = 0.0033557 k( 9) = ( 0.1052632 -0.0227081 -0.0190445), wk = 0.0033557 k( 10) = ( 0.1184210 -0.0255466 -0.0214250), wk = 0.0033557 k( 11) = ( 0.1315790 -0.0283851 -0.0238056), wk = 0.0033557 k( 12) = ( 0.1447368 -0.0312236 -0.0261861), wk = 0.0033557 k( 13) = ( 0.1578947 -0.0340622 -0.0285667), wk = 0.0033557 k( 14) = ( 0.1710526 -0.0369007 -0.0309473), wk = 0.0033557 k( 15) = ( 0.1842105 -0.0397392 -0.0333278), wk = 0.0033557 k( 16) = ( 0.1973684 -0.0425777 -0.0357084), wk = 0.0033557 k( 17) = ( 0.2105263 -0.0454162 -0.0380889), wk = 0.0033557 k( 18) = ( 0.2236842 -0.0482547 -0.0404695), wk = 0.0033557 k( 19) = ( 0.2368421 -0.0510932 -0.0428501), wk = 0.0033557 k( 20) = ( 0.2500000 -0.0539317 -0.0452306), wk = 0.0033557 k( 21) = ( 0.2631579 -0.0567702 -0.0476112), wk = 0.0033557 k( 22) = ( 0.2763158 -0.0596088 -0.0499917), wk = 0.0033557 k( 23) = ( 0.2894737 -0.0624473 -0.0523723), wk = 0.0033557 k( 24) = ( 0.3026316 -0.0652858 -0.0547529), wk = 0.0033557 k( 25) = ( 0.3157895 -0.0681243 -0.0571334), wk = 0.0033557 k( 26) = ( 0.3289474 -0.0709628 -0.0595140), wk = 0.0033557 k( 27) = ( 0.3421053 -0.0738013 -0.0618945), wk = 0.0033557 k( 28) = ( 0.3552632 -0.0766398 -0.0642751), wk = 0.0033557 k( 29) = ( 0.3684211 -0.0794784 -0.0666556), wk = 0.0033557 k( 30) = ( 0.3815789 -0.0823169 -0.0690362), wk = 0.0033557 k( 31) = ( 0.3947368 -0.0851554 -0.0714168), wk = 0.0033557 k( 32) = ( 0.4078947 -0.0879939 -0.0737973), wk = 0.0033557 k( 33) = ( 0.4210526 -0.0908324 -0.0761779), wk = 0.0033557 k( 34) = ( 0.4342105 -0.0936709 -0.0785584), wk = 0.0033557 k( 35) = ( 0.4473684 -0.0965094 -0.0809390), wk = 0.0033557 k( 36) = ( 0.4605263 -0.0993479 -0.0833196), wk = 0.0033557 k( 37) = ( 0.4736842 -0.1021865 -0.0857001), wk = 0.0033557 k( 38) = ( 0.4868421 -0.1050250 -0.0880807), wk = 0.0033557 k( 39) = ( 0.5000000 -0.1078635 -0.0904612), wk = 0.0033557 k( 40) = ( 0.5000000 -0.1078635 -0.0904612), wk = 0.0033557 k( 41) = ( 0.5000000 -0.0990886 -0.1009241), wk = 0.0033557 k( 42) = ( 0.5000000 -0.0903138 -0.1113870), wk = 0.0033557 k( 43) = ( 0.5000000 -0.0815389 -0.1218499), wk = 0.0033557 k( 44) = ( 0.5000000 -0.0727641 -0.1323128), wk = 0.0033557 k( 45) = ( 0.5000000 -0.0639892 -0.1427757), wk = 0.0033557 k( 46) = ( 0.5000000 -0.0552143 -0.1532386), wk = 0.0033557 k( 47) = ( 0.5000000 -0.0464395 -0.1637015), wk = 0.0033557 k( 48) = ( 0.5000000 -0.0376646 -0.1741644), wk = 0.0033557 k( 49) = ( 0.5000000 -0.0288898 -0.1846273), wk = 0.0033557 k( 50) = ( 0.5000000 -0.0201149 -0.1950902), wk = 0.0033557 k( 51) = ( 0.5000000 -0.0113401 -0.2055531), wk = 0.0033557 k( 52) = ( 0.5000000 -0.0025652 -0.2160160), wk = 0.0033557 k( 53) = ( 0.5000000 0.0062096 -0.2264788), wk = 0.0033557 k( 54) = ( 0.5000000 0.0149845 -0.2369417), wk = 0.0033557 k( 55) = ( 0.5000000 0.0237593 -0.2474046), wk = 0.0033557 k( 56) = ( 0.5000000 0.0325342 -0.2578675), wk = 0.0033557 k( 57) = ( 0.5000000 0.0413090 -0.2683304), wk = 0.0033557 k( 58) = ( 0.5000000 0.0500839 -0.2787933), wk = 0.0033557 k( 59) = ( 0.5000000 0.0588588 -0.2892562), wk = 0.0033557 k( 60) = ( 0.5000000 0.0676336 -0.2997191), wk = 0.0033557 k( 61) = ( 0.5000000 0.0764085 -0.3101820), wk = 0.0033557 k( 62) = ( 0.5000000 0.0851833 -0.3206449), wk = 0.0033557 k( 63) = ( 0.5000000 0.0939582 -0.3311078), wk = 0.0033557 k( 64) = ( 0.5000000 0.1027330 -0.3415707), wk = 0.0033557 k( 65) = ( 0.5000000 0.1115079 -0.3520336), wk = 0.0033557 k( 66) = ( 0.5000000 0.1202827 -0.3624965), wk = 0.0033557 k( 67) = ( 0.5000000 0.1290576 -0.3729594), wk = 0.0033557 k( 68) = ( 0.5000000 0.1378324 -0.3834222), wk = 0.0033557 k( 69) = ( 0.5000000 0.1466073 -0.3938851), wk = 0.0033557 k( 70) = ( 0.5000000 0.1553821 -0.4043480), wk = 0.0033557 k( 71) = ( 0.5000000 0.1641570 -0.4148109), wk = 0.0033557 k( 72) = ( 0.5000000 0.1729319 -0.4252738), wk = 0.0033557 k( 73) = ( 0.5000000 0.1817067 -0.4357367), wk = 0.0033557 k( 74) = ( 0.5000000 0.1904816 -0.4461996), wk = 0.0033557 k( 75) = ( 0.5000000 0.1992564 -0.4566625), wk = 0.0033557 k( 76) = ( 0.5000000 0.2080313 -0.4671254), wk = 0.0033557 k( 77) = ( 0.5000000 0.2168061 -0.4775883), wk = 0.0033557 k( 78) = ( 0.5000000 0.2255810 -0.4880512), wk = 0.0033557 k( 79) = ( 0.5000000 0.2343558 -0.4985141), wk = 0.0033557 k( 80) = ( 0.5000000 0.2431307 -0.5089770), wk = 0.0033557 k( 81) = ( 0.5000000 0.2519055 -0.5194399), wk = 0.0033557 k( 82) = ( 0.6483212 0.3716419 0.1575949), wk = 0.0033557 k( 83) = ( 0.6400811 0.3734195 0.1676461), wk = 0.0033557 k( 84) = ( 0.6318410 0.3751971 0.1776974), wk = 0.0033557 k( 85) = ( 0.6236010 0.3769747 0.1877486), wk = 0.0033557 k( 86) = ( 0.6153609 0.3787523 0.1977999), wk = 0.0033557 k( 87) = ( 0.6071208 0.3805299 0.2078511), wk = 0.0033557 k( 88) = ( 0.5988808 0.3823075 0.2179024), wk = 0.0033557 k( 89) = ( 0.5906407 0.3840851 0.2279536), wk = 0.0033557 k( 90) = ( 0.5824006 0.3858627 0.2380049), wk = 0.0033557 k( 91) = ( 0.5741606 0.3876403 0.2480561), wk = 0.0033557 k( 92) = ( 0.5659205 0.3894179 0.2581074), wk = 0.0033557 k( 93) = ( 0.5576804 0.3911955 0.2681586), wk = 0.0033557 k( 94) = ( 0.5494404 0.3929731 0.2782099), wk = 0.0033557 k( 95) = ( 0.5412003 0.3947507 0.2882611), wk = 0.0033557 k( 96) = ( 0.5329603 0.3965283 0.2983124), wk = 0.0033557 k( 97) = ( 0.5247202 0.3983059 0.3083636), wk = 0.0033557 k( 98) = ( 0.5164801 0.4000835 0.3184149), wk = 0.0033557 k( 99) = ( 0.5082401 0.4018611 0.3284661), wk = 0.0033557 k( 100) = ( 0.5000000 0.4036388 0.3385174), wk = 0.0033557 k( 101) = ( 0.5000000 0.4036388 0.3385174), wk = 0.0033557 k( 102) = ( 0.4905660 0.3960229 0.3321303), wk = 0.0033557 k( 103) = ( 0.4811321 0.3884071 0.3257431), wk = 0.0033557 k( 104) = ( 0.4716981 0.3807913 0.3193560), wk = 0.0033557 k( 105) = ( 0.4622641 0.3731754 0.3129689), wk = 0.0033557 k( 106) = ( 0.4528302 0.3655596 0.3065818), wk = 0.0033557 k( 107) = ( 0.4433962 0.3579438 0.3001947), wk = 0.0033557 k( 108) = ( 0.4339623 0.3503280 0.2938075), wk = 0.0033557 k( 109) = ( 0.4245283 0.3427121 0.2874204), wk = 0.0033557 k( 110) = ( 0.4150943 0.3350963 0.2810333), wk = 0.0033557 k( 111) = ( 0.4056604 0.3274805 0.2746462), wk = 0.0033557 k( 112) = ( 0.3962264 0.3198647 0.2682591), wk = 0.0033557 k( 113) = ( 0.3867925 0.3122488 0.2618719), wk = 0.0033557 k( 114) = ( 0.3773585 0.3046330 0.2554848), wk = 0.0033557 k( 115) = ( 0.3679245 0.2970172 0.2490977), wk = 0.0033557 k( 116) = ( 0.3584906 0.2894014 0.2427106), wk = 0.0033557 k( 117) = ( 0.3490566 0.2817855 0.2363235), wk = 0.0033557 k( 118) = ( 0.3396226 0.2741697 0.2299363), wk = 0.0033557 k( 119) = ( 0.3301887 0.2665539 0.2235492), wk = 0.0033557 k( 120) = ( 0.3207547 0.2589381 0.2171621), wk = 0.0033557 k( 121) = ( 0.3113207 0.2513222 0.2107750), wk = 0.0033557 k( 122) = ( 0.3018868 0.2437064 0.2043879), wk = 0.0033557 k( 123) = ( 0.2924528 0.2360906 0.1980007), wk = 0.0033557 k( 124) = ( 0.2830189 0.2284748 0.1916136), wk = 0.0033557 k( 125) = ( 0.2735849 0.2208589 0.1852265), wk = 0.0033557 k( 126) = ( 0.2641509 0.2132431 0.1788394), wk = 0.0033557 k( 127) = ( 0.2547170 0.2056273 0.1724522), wk = 0.0033557 k( 128) = ( 0.2452830 0.1980115 0.1660651), wk = 0.0033557 k( 129) = ( 0.2358491 0.1903956 0.1596780), wk = 0.0033557 k( 130) = ( 0.2264151 0.1827798 0.1532909), wk = 0.0033557 k( 131) = ( 0.2169811 0.1751640 0.1469038), wk = 0.0033557 k( 132) = ( 0.2075472 0.1675482 0.1405166), wk = 0.0033557 k( 133) = ( 0.1981132 0.1599323 0.1341295), wk = 0.0033557 k( 134) = ( 0.1886792 0.1523165 0.1277424), wk = 0.0033557 k( 135) = ( 0.1792453 0.1447007 0.1213553), wk = 0.0033557 k( 136) = ( 0.1698113 0.1370849 0.1149682), wk = 0.0033557 k( 137) = ( 0.1603774 0.1294690 0.1085810), wk = 0.0033557 k( 138) = ( 0.1509434 0.1218532 0.1021939), wk = 0.0033557 k( 139) = ( 0.1415094 0.1142374 0.0958068), wk = 0.0033557 k( 140) = ( 0.1320755 0.1066216 0.0894197), wk = 0.0033557 k( 141) = ( 0.1226415 0.0990057 0.0830326), wk = 0.0033557 k( 142) = ( 0.1132076 0.0913899 0.0766454), wk = 0.0033557 k( 143) = ( 0.1037736 0.0837741 0.0702583), wk = 0.0033557 k( 144) = ( 0.0943396 0.0761583 0.0638712), wk = 0.0033557 k( 145) = ( 0.0849057 0.0685424 0.0574841), wk = 0.0033557 k( 146) = ( 0.0754717 0.0609266 0.0510970), wk = 0.0033557 k( 147) = ( 0.0660377 0.0533108 0.0447098), wk = 0.0033557 k( 148) = ( 0.0566038 0.0456950 0.0383227), wk = 0.0033557 k( 149) = ( 0.0471698 0.0380791 0.0319356), wk = 0.0033557 k( 150) = ( 0.0377359 0.0304633 0.0255485), wk = 0.0033557 k( 151) = ( 0.0283019 0.0228475 0.0191614), wk = 0.0033557 k( 152) = ( 0.0188679 0.0152316 0.0127742), wk = 0.0033557 k( 153) = ( 0.0094340 0.0076158 0.0063871), wk = 0.0033557 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 156) = ( 0.0086906 -0.0018748 -0.0106008), wk = 0.0033557 k( 157) = ( 0.0173812 -0.0037496 -0.0212016), wk = 0.0033557 k( 158) = ( 0.0260718 -0.0056244 -0.0318024), wk = 0.0033557 k( 159) = ( 0.0347624 -0.0074992 -0.0424033), wk = 0.0033557 k( 160) = ( 0.0434530 -0.0093740 -0.0530041), wk = 0.0033557 k( 161) = ( 0.0521436 -0.0112488 -0.0636049), wk = 0.0033557 k( 162) = ( 0.0608342 -0.0131236 -0.0742057), wk = 0.0033557 k( 163) = ( 0.0695248 -0.0149984 -0.0848065), wk = 0.0033557 k( 164) = ( 0.0782154 -0.0168732 -0.0954073), wk = 0.0033557 k( 165) = ( 0.0869060 -0.0187480 -0.1060081), wk = 0.0033557 k( 166) = ( 0.0955966 -0.0206228 -0.1166089), wk = 0.0033557 k( 167) = ( 0.1042872 -0.0224976 -0.1272098), wk = 0.0033557 k( 168) = ( 0.1129778 -0.0243724 -0.1378106), wk = 0.0033557 k( 169) = ( 0.1216684 -0.0262472 -0.1484114), wk = 0.0033557 k( 170) = ( 0.1303590 -0.0281220 -0.1590122), wk = 0.0033557 k( 171) = ( 0.1390496 -0.0299967 -0.1696130), wk = 0.0033557 k( 172) = ( 0.1477402 -0.0318715 -0.1802138), wk = 0.0033557 k( 173) = ( 0.1564308 -0.0337463 -0.1908146), wk = 0.0033557 k( 174) = ( 0.1651214 -0.0356211 -0.2014155), wk = 0.0033557 k( 175) = ( 0.1738120 -0.0374959 -0.2120163), wk = 0.0033557 k( 176) = ( 0.1825026 -0.0393707 -0.2226171), wk = 0.0033557 k( 177) = ( 0.1911932 -0.0412455 -0.2332179), wk = 0.0033557 k( 178) = ( 0.1998838 -0.0431203 -0.2438187), wk = 0.0033557 k( 179) = ( 0.2085744 -0.0449951 -0.2544195), wk = 0.0033557 k( 180) = ( 0.2172650 -0.0468699 -0.2650203), wk = 0.0033557 k( 181) = ( 0.2259556 -0.0487447 -0.2756211), wk = 0.0033557 k( 182) = ( 0.2346462 -0.0506195 -0.2862220), wk = 0.0033557 k( 183) = ( 0.2433368 -0.0524943 -0.2968228), wk = 0.0033557 k( 184) = ( 0.2520274 -0.0543691 -0.3074236), wk = 0.0033557 k( 185) = ( 0.2607180 -0.0562439 -0.3180244), wk = 0.0033557 k( 186) = ( 0.2694086 -0.0581187 -0.3286252), wk = 0.0033557 k( 187) = ( 0.2780992 -0.0599935 -0.3392260), wk = 0.0033557 k( 188) = ( 0.2867898 -0.0618683 -0.3498268), wk = 0.0033557 k( 189) = ( 0.2954804 -0.0637431 -0.3604277), wk = 0.0033557 k( 190) = ( 0.3041710 -0.0656179 -0.3710285), wk = 0.0033557 k( 191) = ( 0.3128616 -0.0674927 -0.3816293), wk = 0.0033557 k( 192) = ( 0.3215522 -0.0693675 -0.3922301), wk = 0.0033557 k( 193) = ( 0.3302428 -0.0712423 -0.4028309), wk = 0.0033557 k( 194) = ( 0.3389334 -0.0731171 -0.4134317), wk = 0.0033557 k( 195) = ( 0.3476240 -0.0749919 -0.4240325), wk = 0.0033557 k( 196) = ( 0.3563146 -0.0768667 -0.4346334), wk = 0.0033557 k( 197) = ( 0.3650052 -0.0787415 -0.4452342), wk = 0.0033557 k( 198) = ( 0.3736958 -0.0806163 -0.4558350), wk = 0.0033557 k( 199) = ( 0.3823864 -0.0824911 -0.4664358), wk = 0.0033557 k( 200) = ( 0.3910770 -0.0843659 -0.4770366), wk = 0.0033557 k( 201) = ( 0.3997676 -0.0862407 -0.4876374), wk = 0.0033557 k( 202) = ( 0.4084582 -0.0881154 -0.4982382), wk = 0.0033557 k( 203) = ( 0.4171488 -0.0899902 -0.5088390), wk = 0.0033557 k( 204) = ( 0.4258394 -0.0918650 -0.5194399), wk = 0.0033557 k( 205) = ( 0.5741606 0.3117737 -0.1809225), wk = 0.0033557 k( 206) = ( 0.5659205 0.3219809 -0.1809225), wk = 0.0033557 k( 207) = ( 0.5576804 0.3321882 -0.1809225), wk = 0.0033557 k( 208) = ( 0.5494404 0.3423954 -0.1809225), wk = 0.0033557 k( 209) = ( 0.5412003 0.3526026 -0.1809225), wk = 0.0033557 k( 210) = ( 0.5329603 0.3628098 -0.1809225), wk = 0.0033557 k( 211) = ( 0.5247202 0.3730171 -0.1809225), wk = 0.0033557 k( 212) = ( 0.5164801 0.3832243 -0.1809225), wk = 0.0033557 k( 213) = ( 0.5082401 0.3934315 -0.1809225), wk = 0.0033557 k( 214) = ( 0.5000000 0.4036388 -0.1809225), wk = 0.0033557 k( 215) = ( 0.5000000 0.4036388 -0.1809225), wk = 0.0033557 k( 216) = ( 0.5028523 0.4059414 -0.1679026), wk = 0.0033557 k( 217) = ( 0.5057047 0.4082440 -0.1548827), wk = 0.0033557 k( 218) = ( 0.5085570 0.4105466 -0.1418628), wk = 0.0033557 k( 219) = ( 0.5114093 0.4128492 -0.1288429), wk = 0.0033557 k( 220) = ( 0.5142617 0.4151519 -0.1158230), wk = 0.0033557 k( 221) = ( 0.5171140 0.4174545 -0.1028031), wk = 0.0033557 k( 222) = ( 0.5199663 0.4197571 -0.0897832), wk = 0.0033557 k( 223) = ( 0.5228186 0.4220597 -0.0767633), wk = 0.0033557 k( 224) = ( 0.5256710 0.4243623 -0.0637434), wk = 0.0033557 k( 225) = ( 0.5285233 0.4266650 -0.0507235), wk = 0.0033557 k( 226) = ( 0.5313756 0.4289676 -0.0377036), wk = 0.0033557 k( 227) = ( 0.5342280 0.4312702 -0.0246837), wk = 0.0033557 k( 228) = ( 0.5370803 0.4335728 -0.0116638), wk = 0.0033557 k( 229) = ( 0.5399326 0.4358755 0.0013561), wk = 0.0033557 k( 230) = ( 0.5427850 0.4381781 0.0143760), wk = 0.0033557 k( 231) = ( 0.5456373 0.4404807 0.0273959), wk = 0.0033557 k( 232) = ( 0.5484896 0.4427833 0.0404158), wk = 0.0033557 k( 233) = ( 0.5513419 0.4450859 0.0534357), wk = 0.0033557 k( 234) = ( 0.5541943 0.4473886 0.0664556), wk = 0.0033557 k( 235) = ( 0.5570466 0.4496912 0.0794755), wk = 0.0033557 k( 236) = ( 0.5598989 0.4519938 0.0924954), wk = 0.0033557 k( 237) = ( 0.5627513 0.4542964 0.1055153), wk = 0.0033557 k( 238) = ( 0.5656036 0.4565991 0.1185352), wk = 0.0033557 k( 239) = ( 0.5684559 0.4589017 0.1315551), wk = 0.0033557 k( 240) = ( 0.5713082 0.4612043 0.1445750), wk = 0.0033557 k( 241) = ( 0.5741606 0.4635069 0.1575949), wk = 0.0033557 k( 242) = ( 0.5741606 0.4635069 0.1575949), wk = 0.0033557 k( 243) = ( 0.5692165 0.4595157 0.1696564), wk = 0.0033557 k( 244) = ( 0.5642725 0.4555245 0.1817179), wk = 0.0033557 k( 245) = ( 0.5593285 0.4515333 0.1937794), wk = 0.0033557 k( 246) = ( 0.5543844 0.4475421 0.2058409), wk = 0.0033557 k( 247) = ( 0.5494404 0.4435509 0.2179024), wk = 0.0033557 k( 248) = ( 0.5444963 0.4395597 0.2299639), wk = 0.0033557 k( 249) = ( 0.5395523 0.4355684 0.2420254), wk = 0.0033557 k( 250) = ( 0.5346083 0.4315772 0.2540869), wk = 0.0033557 k( 251) = ( 0.5296642 0.4275860 0.2661484), wk = 0.0033557 k( 252) = ( 0.5247202 0.4235948 0.2782099), wk = 0.0033557 k( 253) = ( 0.5197761 0.4196036 0.2902714), wk = 0.0033557 k( 254) = ( 0.5148321 0.4156124 0.3023329), wk = 0.0033557 k( 255) = ( 0.5098881 0.4116212 0.3143944), wk = 0.0033557 k( 256) = ( 0.5049440 0.4076300 0.3264559), wk = 0.0033557 k( 257) = ( 0.5000000 0.4036388 0.3385174), wk = 0.0033557 k( 258) = ( 0.5000000 -0.1078635 -0.0904612), wk = 0.0033557 k( 259) = ( 0.5037080 -0.0977725 -0.0819983), wk = 0.0033557 k( 260) = ( 0.5074161 -0.0876815 -0.0735354), wk = 0.0033557 k( 261) = ( 0.5111241 -0.0775906 -0.0650724), wk = 0.0033557 k( 262) = ( 0.5148321 -0.0674996 -0.0566095), wk = 0.0033557 k( 263) = ( 0.5185401 -0.0574086 -0.0481466), wk = 0.0033557 k( 264) = ( 0.5222482 -0.0473177 -0.0396836), wk = 0.0033557 k( 265) = ( 0.5259562 -0.0372267 -0.0312207), wk = 0.0033557 k( 266) = ( 0.5296642 -0.0271357 -0.0227578), wk = 0.0033557 k( 267) = ( 0.5333723 -0.0170448 -0.0142948), wk = 0.0033557 k( 268) = ( 0.5370803 -0.0069538 -0.0058319), wk = 0.0033557 k( 269) = ( 0.5407883 0.0031372 0.0026310), wk = 0.0033557 k( 270) = ( 0.5444963 0.0132282 0.0110940), wk = 0.0033557 k( 271) = ( 0.5482044 0.0233191 0.0195569), wk = 0.0033557 k( 272) = ( 0.5519124 0.0334101 0.0280198), wk = 0.0033557 k( 273) = ( 0.5556204 0.0435011 0.0364828), wk = 0.0033557 k( 274) = ( 0.5593285 0.0535920 0.0449457), wk = 0.0033557 k( 275) = ( 0.5630365 0.0636830 0.0534086), wk = 0.0033557 k( 276) = ( 0.5667445 0.0737740 0.0618716), wk = 0.0033557 k( 277) = ( 0.5704525 0.0838649 0.0703345), wk = 0.0033557 k( 278) = ( 0.5741606 0.0939559 0.0787975), wk = 0.0033557 k( 279) = ( 0.5778686 0.1040469 0.0872604), wk = 0.0033557 k( 280) = ( 0.5815766 0.1141378 0.0957233), wk = 0.0033557 k( 281) = ( 0.5852847 0.1242288 0.1041863), wk = 0.0033557 k( 282) = ( 0.5889927 0.1343198 0.1126492), wk = 0.0033557 k( 283) = ( 0.5927007 0.1444107 0.1211121), wk = 0.0033557 k( 284) = ( 0.5964088 0.1545017 0.1295751), wk = 0.0033557 k( 285) = ( 0.6001168 0.1645927 0.1380380), wk = 0.0033557 k( 286) = ( 0.6038248 0.1746836 0.1465009), wk = 0.0033557 k( 287) = ( 0.6075328 0.1847746 0.1549639), wk = 0.0033557 k( 288) = ( 0.6112409 0.1948656 0.1634268), wk = 0.0033557 k( 289) = ( 0.6149489 0.2049566 0.1718897), wk = 0.0033557 k( 290) = ( 0.6186569 0.2150475 0.1803527), wk = 0.0033557 k( 291) = ( 0.6223650 0.2251385 0.1888156), wk = 0.0033557 k( 292) = ( 0.6260730 0.2352295 0.1972785), wk = 0.0033557 k( 293) = ( 0.6297810 0.2453204 0.2057415), wk = 0.0033557 k( 294) = ( 0.6334890 0.2554114 0.2142044), wk = 0.0033557 k( 295) = ( 0.6371971 0.2655024 0.2226673), wk = 0.0033557 k( 296) = ( 0.6409051 0.2755933 0.2311303), wk = 0.0033557 k( 297) = ( 0.6446131 0.2856843 0.2395932), wk = 0.0033557 k( 298) = ( 0.6483212 0.2957753 0.2480561), wk = 0.0033557 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0131579 -0.0000000 0.0000000), wk = 0.0033557 k( 3) = ( 0.0263158 -0.0000000 -0.0000000), wk = 0.0033557 k( 4) = ( 0.0394737 0.0000000 0.0000000), wk = 0.0033557 k( 5) = ( 0.0526316 -0.0000000 -0.0000000), wk = 0.0033557 k( 6) = ( 0.0657895 0.0000000 0.0000000), wk = 0.0033557 k( 7) = ( 0.0789474 -0.0000000 0.0000000), wk = 0.0033557 k( 8) = ( 0.0921053 0.0000000 -0.0000000), wk = 0.0033557 k( 9) = ( 0.1052632 -0.0000000 -0.0000000), wk = 0.0033557 k( 10) = ( 0.1184210 0.0000000 -0.0000000), wk = 0.0033557 k( 11) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0033557 k( 12) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0033557 k( 13) = ( 0.1578947 -0.0000000 0.0000000), wk = 0.0033557 k( 14) = ( 0.1710526 0.0000000 0.0000000), wk = 0.0033557 k( 15) = ( 0.1842105 0.0000000 0.0000000), wk = 0.0033557 k( 16) = ( 0.1973684 0.0000000 0.0000000), wk = 0.0033557 k( 17) = ( 0.2105263 -0.0000000 -0.0000000), wk = 0.0033557 k( 18) = ( 0.2236842 -0.0000000 0.0000000), wk = 0.0033557 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0033557 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0033557 k( 21) = ( 0.2631579 0.0000000 0.0000000), wk = 0.0033557 k( 22) = ( 0.2763158 0.0000000 0.0000000), wk = 0.0033557 k( 23) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0033557 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0033557 k( 25) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0033557 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0033557 k( 27) = ( 0.3421053 0.0000000 0.0000000), wk = 0.0033557 k( 28) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0033557 k( 29) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0033557 k( 30) = ( 0.3815789 -0.0000000 0.0000000), wk = 0.0033557 k( 31) = ( 0.3947368 0.0000000 0.0000000), wk = 0.0033557 k( 32) = ( 0.4078947 0.0000000 0.0000000), wk = 0.0033557 k( 33) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0033557 k( 34) = ( 0.4342105 0.0000000 0.0000000), wk = 0.0033557 k( 35) = ( 0.4473684 -0.0000000 0.0000000), wk = 0.0033557 k( 36) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0033557 k( 37) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0033557 k( 38) = ( 0.4868421 0.0000000 0.0000000), wk = 0.0033557 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033557 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033557 k( 41) = ( 0.5000000 0.0085775 -0.0085775), wk = 0.0033557 k( 42) = ( 0.5000000 0.0171551 -0.0171551), wk = 0.0033557 k( 43) = ( 0.5000000 0.0257326 -0.0257326), wk = 0.0033557 k( 44) = ( 0.5000000 0.0343101 -0.0343101), wk = 0.0033557 k( 45) = ( 0.5000000 0.0428877 -0.0428877), wk = 0.0033557 k( 46) = ( 0.5000000 0.0514652 -0.0514652), wk = 0.0033557 k( 47) = ( 0.5000000 0.0600427 -0.0600427), wk = 0.0033557 k( 48) = ( 0.5000000 0.0686203 -0.0686203), wk = 0.0033557 k( 49) = ( 0.5000000 0.0771978 -0.0771978), wk = 0.0033557 k( 50) = ( 0.5000000 0.0857753 -0.0857753), wk = 0.0033557 k( 51) = ( 0.5000000 0.0943529 -0.0943529), wk = 0.0033557 k( 52) = ( 0.5000000 0.1029304 -0.1029304), wk = 0.0033557 k( 53) = ( 0.5000000 0.1115079 -0.1115079), wk = 0.0033557 k( 54) = ( 0.5000000 0.1200855 -0.1200855), wk = 0.0033557 k( 55) = ( 0.5000000 0.1286630 -0.1286630), wk = 0.0033557 k( 56) = ( 0.5000000 0.1372405 -0.1372405), wk = 0.0033557 k( 57) = ( 0.5000000 0.1458181 -0.1458181), wk = 0.0033557 k( 58) = ( 0.5000000 0.1543956 -0.1543956), wk = 0.0033557 k( 59) = ( 0.5000000 0.1629731 -0.1629731), wk = 0.0033557 k( 60) = ( 0.5000000 0.1715506 -0.1715507), wk = 0.0033557 k( 61) = ( 0.5000000 0.1801282 -0.1801282), wk = 0.0033557 k( 62) = ( 0.5000000 0.1887057 -0.1887057), wk = 0.0033557 k( 63) = ( 0.5000000 0.1972832 -0.1972832), wk = 0.0033557 k( 64) = ( 0.5000000 0.2058608 -0.2058608), wk = 0.0033557 k( 65) = ( 0.5000000 0.2144383 -0.2144383), wk = 0.0033557 k( 66) = ( 0.5000000 0.2230158 -0.2230158), wk = 0.0033557 k( 67) = ( 0.5000000 0.2315934 -0.2315934), wk = 0.0033557 k( 68) = ( 0.5000000 0.2401709 -0.2401709), wk = 0.0033557 k( 69) = ( 0.5000000 0.2487484 -0.2487485), wk = 0.0033557 k( 70) = ( 0.5000000 0.2573260 -0.2573260), wk = 0.0033557 k( 71) = ( 0.5000000 0.2659035 -0.2659035), wk = 0.0033557 k( 72) = ( 0.5000000 0.2744810 -0.2744810), wk = 0.0033557 k( 73) = ( 0.5000000 0.2830586 -0.2830586), wk = 0.0033557 k( 74) = ( 0.5000000 0.2916361 -0.2916361), wk = 0.0033557 k( 75) = ( 0.5000000 0.3002136 -0.3002136), wk = 0.0033557 k( 76) = ( 0.5000000 0.3087912 -0.3087912), wk = 0.0033557 k( 77) = ( 0.5000000 0.3173687 -0.3173687), wk = 0.0033557 k( 78) = ( 0.5000000 0.3259462 -0.3259462), wk = 0.0033557 k( 79) = ( 0.5000000 0.3345238 -0.3345238), wk = 0.0033557 k( 80) = ( 0.5000000 0.3431013 -0.3431013), wk = 0.0033557 k( 81) = ( 0.5000000 0.3516788 -0.3516788), wk = 0.0033557 k( 82) = ( 0.6483212 0.5000000 0.3516788), wk = 0.0033557 k( 83) = ( 0.6400811 0.5000000 0.3599189), wk = 0.0033557 k( 84) = ( 0.6318410 0.5000000 0.3681590), wk = 0.0033557 k( 85) = ( 0.6236010 0.5000000 0.3763990), wk = 0.0033557 k( 86) = ( 0.6153609 0.5000000 0.3846391), wk = 0.0033557 k( 87) = ( 0.6071208 0.5000000 0.3928792), wk = 0.0033557 k( 88) = ( 0.5988808 0.5000000 0.4011192), wk = 0.0033557 k( 89) = ( 0.5906407 0.5000000 0.4093593), wk = 0.0033557 k( 90) = ( 0.5824006 0.5000000 0.4175993), wk = 0.0033557 k( 91) = ( 0.5741606 0.5000000 0.4258394), wk = 0.0033557 k( 92) = ( 0.5659205 0.5000000 0.4340795), wk = 0.0033557 k( 93) = ( 0.5576804 0.5000000 0.4423196), wk = 0.0033557 k( 94) = ( 0.5494404 0.5000000 0.4505596), wk = 0.0033557 k( 95) = ( 0.5412003 0.5000000 0.4587997), wk = 0.0033557 k( 96) = ( 0.5329603 0.5000000 0.4670397), wk = 0.0033557 k( 97) = ( 0.5247202 0.5000000 0.4752798), wk = 0.0033557 k( 98) = ( 0.5164801 0.5000000 0.4835199), wk = 0.0033557 k( 99) = ( 0.5082401 0.5000000 0.4917599), wk = 0.0033557 k( 100) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 101) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 102) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0033557 k( 103) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0033557 k( 104) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0033557 k( 105) = ( 0.4622641 0.4622641 0.4622642), wk = 0.0033557 k( 106) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0033557 k( 107) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0033557 k( 108) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0033557 k( 109) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0033557 k( 110) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0033557 k( 111) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0033557 k( 112) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0033557 k( 113) = ( 0.3867925 0.3867925 0.3867925), wk = 0.0033557 k( 114) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0033557 k( 115) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0033557 k( 116) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0033557 k( 117) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0033557 k( 118) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0033557 k( 119) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0033557 k( 120) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0033557 k( 121) = ( 0.3113207 0.3113207 0.3113207), wk = 0.0033557 k( 122) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0033557 k( 123) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0033557 k( 124) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0033557 k( 125) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0033557 k( 126) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0033557 k( 127) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0033557 k( 128) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0033557 k( 129) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0033557 k( 130) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0033557 k( 131) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0033557 k( 132) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0033557 k( 133) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0033557 k( 134) = ( 0.1886792 0.1886792 0.1886792), wk = 0.0033557 k( 135) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0033557 k( 136) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0033557 k( 137) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0033557 k( 138) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0033557 k( 139) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0033557 k( 140) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0033557 k( 141) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0033557 k( 142) = ( 0.1132076 0.1132075 0.1132076), wk = 0.0033557 k( 143) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0033557 k( 144) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0033557 k( 145) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0033557 k( 146) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0033557 k( 147) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0033557 k( 148) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0033557 k( 149) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0033557 k( 150) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0033557 k( 151) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0033557 k( 152) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0033557 k( 153) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0033557 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 156) = ( 0.0086906 0.0000000 -0.0086906), wk = 0.0033557 k( 157) = ( 0.0173812 0.0000000 -0.0173812), wk = 0.0033557 k( 158) = ( 0.0260718 0.0000000 -0.0260718), wk = 0.0033557 k( 159) = ( 0.0347624 0.0000000 -0.0347624), wk = 0.0033557 k( 160) = ( 0.0434530 0.0000000 -0.0434530), wk = 0.0033557 k( 161) = ( 0.0521436 0.0000000 -0.0521436), wk = 0.0033557 k( 162) = ( 0.0608342 0.0000000 -0.0608342), wk = 0.0033557 k( 163) = ( 0.0695248 0.0000000 -0.0695248), wk = 0.0033557 k( 164) = ( 0.0782154 0.0000000 -0.0782154), wk = 0.0033557 k( 165) = ( 0.0869060 0.0000000 -0.0869060), wk = 0.0033557 k( 166) = ( 0.0955966 0.0000000 -0.0955966), wk = 0.0033557 k( 167) = ( 0.1042872 0.0000000 -0.1042872), wk = 0.0033557 k( 168) = ( 0.1129778 -0.0000000 -0.1129778), wk = 0.0033557 k( 169) = ( 0.1216684 0.0000000 -0.1216684), wk = 0.0033557 k( 170) = ( 0.1303590 -0.0000000 -0.1303590), wk = 0.0033557 k( 171) = ( 0.1390496 0.0000000 -0.1390496), wk = 0.0033557 k( 172) = ( 0.1477402 -0.0000000 -0.1477402), wk = 0.0033557 k( 173) = ( 0.1564308 -0.0000000 -0.1564308), wk = 0.0033557 k( 174) = ( 0.1651214 0.0000000 -0.1651214), wk = 0.0033557 k( 175) = ( 0.1738120 0.0000000 -0.1738120), wk = 0.0033557 k( 176) = ( 0.1825026 0.0000000 -0.1825026), wk = 0.0033557 k( 177) = ( 0.1911932 -0.0000000 -0.1911932), wk = 0.0033557 k( 178) = ( 0.1998838 0.0000000 -0.1998838), wk = 0.0033557 k( 179) = ( 0.2085744 0.0000000 -0.2085744), wk = 0.0033557 k( 180) = ( 0.2172650 0.0000000 -0.2172650), wk = 0.0033557 k( 181) = ( 0.2259556 -0.0000000 -0.2259556), wk = 0.0033557 k( 182) = ( 0.2346462 0.0000000 -0.2346462), wk = 0.0033557 k( 183) = ( 0.2433368 0.0000000 -0.2433368), wk = 0.0033557 k( 184) = ( 0.2520274 0.0000000 -0.2520274), wk = 0.0033557 k( 185) = ( 0.2607180 -0.0000000 -0.2607180), wk = 0.0033557 k( 186) = ( 0.2694086 0.0000000 -0.2694086), wk = 0.0033557 k( 187) = ( 0.2780992 0.0000000 -0.2780992), wk = 0.0033557 k( 188) = ( 0.2867898 0.0000000 -0.2867898), wk = 0.0033557 k( 189) = ( 0.2954804 0.0000000 -0.2954804), wk = 0.0033557 k( 190) = ( 0.3041710 0.0000000 -0.3041710), wk = 0.0033557 k( 191) = ( 0.3128616 0.0000000 -0.3128616), wk = 0.0033557 k( 192) = ( 0.3215522 0.0000000 -0.3215522), wk = 0.0033557 k( 193) = ( 0.3302428 0.0000000 -0.3302428), wk = 0.0033557 k( 194) = ( 0.3389334 -0.0000000 -0.3389334), wk = 0.0033557 k( 195) = ( 0.3476240 0.0000000 -0.3476240), wk = 0.0033557 k( 196) = ( 0.3563146 0.0000000 -0.3563146), wk = 0.0033557 k( 197) = ( 0.3650052 0.0000000 -0.3650052), wk = 0.0033557 k( 198) = ( 0.3736958 0.0000000 -0.3736958), wk = 0.0033557 k( 199) = ( 0.3823864 -0.0000000 -0.3823864), wk = 0.0033557 k( 200) = ( 0.3910770 0.0000000 -0.3910770), wk = 0.0033557 k( 201) = ( 0.3997676 0.0000000 -0.3997676), wk = 0.0033557 k( 202) = ( 0.4084582 -0.0000000 -0.4084582), wk = 0.0033557 k( 203) = ( 0.4171488 0.0000000 -0.4171488), wk = 0.0033557 k( 204) = ( 0.4258394 0.0000000 -0.4258394), wk = 0.0033557 k( 205) = ( 0.5741606 0.4258394 -0.0000000), wk = 0.0033557 k( 206) = ( 0.5659205 0.4340795 0.0000000), wk = 0.0033557 k( 207) = ( 0.5576804 0.4423196 0.0000000), wk = 0.0033557 k( 208) = ( 0.5494404 0.4505596 0.0000000), wk = 0.0033557 k( 209) = ( 0.5412003 0.4587997 0.0000000), wk = 0.0033557 k( 210) = ( 0.5329603 0.4670397 0.0000000), wk = 0.0033557 k( 211) = ( 0.5247202 0.4752798 -0.0000000), wk = 0.0033557 k( 212) = ( 0.5164801 0.4835199 0.0000000), wk = 0.0033557 k( 213) = ( 0.5082401 0.4917599 0.0000000), wk = 0.0033557 k( 214) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 215) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 216) = ( 0.5028523 0.5028523 0.0135261), wk = 0.0033557 k( 217) = ( 0.5057047 0.5057047 0.0270522), wk = 0.0033557 k( 218) = ( 0.5085570 0.5085570 0.0405783), wk = 0.0033557 k( 219) = ( 0.5114093 0.5114093 0.0541044), wk = 0.0033557 k( 220) = ( 0.5142617 0.5142617 0.0676306), wk = 0.0033557 k( 221) = ( 0.5171140 0.5171140 0.0811567), wk = 0.0033557 k( 222) = ( 0.5199663 0.5199663 0.0946828), wk = 0.0033557 k( 223) = ( 0.5228186 0.5228186 0.1082089), wk = 0.0033557 k( 224) = ( 0.5256710 0.5256710 0.1217350), wk = 0.0033557 k( 225) = ( 0.5285233 0.5285233 0.1352611), wk = 0.0033557 k( 226) = ( 0.5313756 0.5313756 0.1487872), wk = 0.0033557 k( 227) = ( 0.5342280 0.5342280 0.1623133), wk = 0.0033557 k( 228) = ( 0.5370803 0.5370803 0.1758394), wk = 0.0033557 k( 229) = ( 0.5399326 0.5399326 0.1893655), wk = 0.0033557 k( 230) = ( 0.5427850 0.5427850 0.2028916), wk = 0.0033557 k( 231) = ( 0.5456373 0.5456373 0.2164177), wk = 0.0033557 k( 232) = ( 0.5484896 0.5484896 0.2299439), wk = 0.0033557 k( 233) = ( 0.5513419 0.5513419 0.2434700), wk = 0.0033557 k( 234) = ( 0.5541943 0.5541943 0.2569961), wk = 0.0033557 k( 235) = ( 0.5570466 0.5570466 0.2705222), wk = 0.0033557 k( 236) = ( 0.5598989 0.5598989 0.2840483), wk = 0.0033557 k( 237) = ( 0.5627513 0.5627513 0.2975744), wk = 0.0033557 k( 238) = ( 0.5656036 0.5656036 0.3111005), wk = 0.0033557 k( 239) = ( 0.5684559 0.5684559 0.3246266), wk = 0.0033557 k( 240) = ( 0.5713082 0.5713082 0.3381527), wk = 0.0033557 k( 241) = ( 0.5741606 0.5741606 0.3516788), wk = 0.0033557 k( 242) = ( 0.5741606 0.5741606 0.3516788), wk = 0.0033557 k( 243) = ( 0.5692165 0.5692165 0.3615669), wk = 0.0033557 k( 244) = ( 0.5642725 0.5642725 0.3714550), wk = 0.0033557 k( 245) = ( 0.5593285 0.5593285 0.3813431), wk = 0.0033557 k( 246) = ( 0.5543844 0.5543844 0.3912312), wk = 0.0033557 k( 247) = ( 0.5494404 0.5494404 0.4011192), wk = 0.0033557 k( 248) = ( 0.5444963 0.5444963 0.4110073), wk = 0.0033557 k( 249) = ( 0.5395523 0.5395523 0.4208954), wk = 0.0033557 k( 250) = ( 0.5346083 0.5346083 0.4307835), wk = 0.0033557 k( 251) = ( 0.5296642 0.5296642 0.4406715), wk = 0.0033557 k( 252) = ( 0.5247202 0.5247202 0.4505596), wk = 0.0033557 k( 253) = ( 0.5197761 0.5197761 0.4604477), wk = 0.0033557 k( 254) = ( 0.5148321 0.5148321 0.4703358), wk = 0.0033557 k( 255) = ( 0.5098881 0.5098881 0.4802239), wk = 0.0033557 k( 256) = ( 0.5049440 0.5049440 0.4901119), wk = 0.0033557 k( 257) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 258) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033557 k( 259) = ( 0.5037080 0.0106460 0.0106460), wk = 0.0033557 k( 260) = ( 0.5074161 0.0212920 0.0212920), wk = 0.0033557 k( 261) = ( 0.5111241 0.0319380 0.0319380), wk = 0.0033557 k( 262) = ( 0.5148321 0.0425839 0.0425839), wk = 0.0033557 k( 263) = ( 0.5185401 0.0532299 0.0532299), wk = 0.0033557 k( 264) = ( 0.5222482 0.0638759 0.0638759), wk = 0.0033557 k( 265) = ( 0.5259562 0.0745219 0.0745219), wk = 0.0033557 k( 266) = ( 0.5296642 0.0851679 0.0851679), wk = 0.0033557 k( 267) = ( 0.5333723 0.0958139 0.0958139), wk = 0.0033557 k( 268) = ( 0.5370803 0.1064598 0.1064599), wk = 0.0033557 k( 269) = ( 0.5407883 0.1171058 0.1171058), wk = 0.0033557 k( 270) = ( 0.5444963 0.1277518 0.1277518), wk = 0.0033557 k( 271) = ( 0.5482044 0.1383978 0.1383978), wk = 0.0033557 k( 272) = ( 0.5519124 0.1490438 0.1490438), wk = 0.0033557 k( 273) = ( 0.5556204 0.1596898 0.1596898), wk = 0.0033557 k( 274) = ( 0.5593285 0.1703358 0.1703358), wk = 0.0033557 k( 275) = ( 0.5630365 0.1809817 0.1809818), wk = 0.0033557 k( 276) = ( 0.5667445 0.1916277 0.1916277), wk = 0.0033557 k( 277) = ( 0.5704525 0.2022737 0.2022737), wk = 0.0033557 k( 278) = ( 0.5741606 0.2129197 0.2129197), wk = 0.0033557 k( 279) = ( 0.5778686 0.2235657 0.2235657), wk = 0.0033557 k( 280) = ( 0.5815766 0.2342117 0.2342117), wk = 0.0033557 k( 281) = ( 0.5852847 0.2448577 0.2448577), wk = 0.0033557 k( 282) = ( 0.5889927 0.2555036 0.2555037), wk = 0.0033557 k( 283) = ( 0.5927007 0.2661496 0.2661496), wk = 0.0033557 k( 284) = ( 0.5964088 0.2767956 0.2767956), wk = 0.0033557 k( 285) = ( 0.6001168 0.2874416 0.2874416), wk = 0.0033557 k( 286) = ( 0.6038248 0.2980876 0.2980876), wk = 0.0033557 k( 287) = ( 0.6075328 0.3087336 0.3087336), wk = 0.0033557 k( 288) = ( 0.6112409 0.3193796 0.3193796), wk = 0.0033557 k( 289) = ( 0.6149489 0.3300256 0.3300256), wk = 0.0033557 k( 290) = ( 0.6186569 0.3406715 0.3406715), wk = 0.0033557 k( 291) = ( 0.6223650 0.3513175 0.3513175), wk = 0.0033557 k( 292) = ( 0.6260730 0.3619635 0.3619635), wk = 0.0033557 k( 293) = ( 0.6297810 0.3726095 0.3726095), wk = 0.0033557 k( 294) = ( 0.6334890 0.3832555 0.3832555), wk = 0.0033557 k( 295) = ( 0.6371971 0.3939015 0.3939015), wk = 0.0033557 k( 296) = ( 0.6409051 0.4045474 0.4045475), wk = 0.0033557 k( 297) = ( 0.6446131 0.4151934 0.4151934), wk = 0.0033557 k( 298) = ( 0.6483212 0.4258394 0.4258394), wk = 0.0033557 Dense grid: 51645 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 22819 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 116, 40) NL pseudopotentials 0.08 Mb ( 58, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1077) G-vector shells 0.01 Mb ( 925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 116, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 90, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KNO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 42.7 secs Computing kpt #: 3 total cpu time spent up to now is 43.8 secs Computing kpt #: 4 total cpu time spent up to now is 44.8 secs Computing kpt #: 5 total cpu time spent up to now is 46.0 secs Computing kpt #: 6 total cpu time spent up to now is 47.1 secs Computing kpt #: 7 total cpu time spent up to now is 48.3 secs Computing kpt #: 8 total cpu time spent up to now is 49.5 secs Computing kpt #: 9 total cpu time spent up to now is 50.6 secs Computing kpt #: 10 total cpu time spent up to now is 51.8 secs Computing kpt #: 11 total cpu time spent up to now is 52.9 secs Computing kpt #: 12 total cpu time spent up to now is 54.1 secs Computing kpt #: 13 total cpu time spent up to now is 55.3 secs Computing kpt #: 14 total cpu time spent up to now is 56.5 secs Computing kpt #: 15 total cpu time spent up to now is 57.6 secs Computing kpt #: 16 total cpu time spent up to now is 58.8 secs Computing kpt #: 17 total cpu time spent up to now is 60.0 secs Computing kpt #: 18 total cpu time spent up to now is 61.3 secs Computing kpt #: 19 total cpu time spent up to now is 62.5 secs Computing kpt #: 20 total cpu time spent up to now is 63.7 secs Computing kpt #: 21 total cpu time spent up to now is 65.2 secs Computing kpt #: 22 total cpu time spent up to now is 66.4 secs Computing kpt #: 23 total cpu time spent up to now is 67.7 secs Computing kpt #: 24 total cpu time spent up to now is 68.9 secs Computing kpt #: 25 total cpu time spent up to now is 70.3 secs Computing kpt #: 26 total cpu time spent up to now is 71.5 secs Computing kpt #: 27 total cpu time spent up to now is 72.8 secs Computing kpt #: 28 total cpu time spent up to now is 74.1 secs Computing kpt #: 29 total cpu time spent up to now is 75.4 secs Computing kpt #: 30 total cpu time spent up to now is 76.8 secs Computing kpt #: 31 total cpu time spent up to now is 78.1 secs Computing kpt #: 32 total cpu time spent up to now is 79.3 secs Computing kpt #: 33 total cpu time spent up to now is 80.8 secs Computing kpt #: 34 total cpu time spent up to now is 82.0 secs Computing kpt #: 35 total cpu time spent up to now is 83.3 secs Computing kpt #: 36 total cpu time spent up to now is 84.6 secs Computing kpt #: 37 total cpu time spent up to now is 85.9 secs Computing kpt #: 38 total cpu time spent up to now is 87.1 secs Computing kpt #: 39 total cpu time spent up to now is 88.5 secs Computing kpt #: 40 total cpu time spent up to now is 89.7 secs Computing kpt #: 41 total cpu time spent up to now is 91.0 secs Computing kpt #: 42 total cpu time spent up to now is 92.2 secs Computing kpt #: 43 total cpu time spent up to now is 93.5 secs Computing kpt #: 44 total cpu time spent up to now is 94.8 secs Computing kpt #: 45 total cpu time spent up to now is 96.1 secs Computing kpt #: 46 total cpu time spent up to now is 97.4 secs Computing kpt #: 47 total cpu time spent up to now is 98.7 secs Computing kpt #: 48 total cpu time spent up to now is 99.9 secs Computing kpt #: 49 total cpu time spent up to now is 101.2 secs Computing kpt #: 50 total cpu time spent up to now is 102.5 secs Computing kpt #: 51 total cpu time spent up to now is 103.8 secs Computing kpt #: 52 total cpu time spent up to now is 105.0 secs Computing kpt #: 53 total cpu time spent up to now is 106.3 secs Computing kpt #: 54 total cpu time spent up to now is 107.6 secs Computing kpt #: 55 total cpu time spent up to now is 108.9 secs Computing kpt #: 56 total cpu time spent up to now is 110.1 secs Computing kpt #: 57 total cpu time spent up to now is 111.4 secs Computing kpt #: 58 total cpu time spent up to now is 112.7 secs Computing kpt #: 59 total cpu time spent up to now is 113.9 secs Computing kpt #: 60 total cpu time spent up to now is 115.0 secs Computing kpt #: 61 total cpu time spent up to now is 116.2 secs Computing kpt #: 62 total cpu time spent up to now is 117.4 secs Computing kpt #: 63 total cpu time spent up to now is 118.6 secs Computing kpt #: 64 total cpu time spent up to now is 119.8 secs Computing kpt #: 65 total cpu time spent up to now is 121.0 secs Computing kpt #: 66 total cpu time spent up to now is 122.2 secs Computing kpt #: 67 total cpu time spent up to now is 123.4 secs Computing kpt #: 68 total cpu time spent up to now is 124.6 secs Computing kpt #: 69 total cpu time spent up to now is 125.8 secs Computing kpt #: 70 total cpu time spent up to now is 127.0 secs Computing kpt #: 71 total cpu time spent up to now is 128.2 secs Computing kpt #: 72 total cpu time spent up to now is 129.3 secs Computing kpt #: 73 total cpu time spent up to now is 130.5 secs Computing kpt #: 74 total cpu time spent up to now is 131.8 secs Computing kpt #: 75 total cpu time spent up to now is 132.9 secs Computing kpt #: 76 total cpu time spent up to now is 134.1 secs Computing kpt #: 77 total cpu time spent up to now is 135.3 secs Computing kpt #: 78 total cpu time spent up to now is 136.5 secs Computing kpt #: 79 total cpu time spent up to now is 137.8 secs Computing kpt #: 80 total cpu time spent up to now is 139.0 secs Computing kpt #: 81 total cpu time spent up to now is 140.1 secs Computing kpt #: 82 total cpu time spent up to now is 141.3 secs Computing kpt #: 83 total cpu time spent up to now is 142.5 secs Computing kpt #: 84 total cpu time spent up to now is 143.7 secs Computing kpt #: 85 total cpu time spent up to now is 144.9 secs Computing kpt #: 86 total cpu time spent up to now is 146.1 secs Computing kpt #: 87 total cpu time spent up to now is 147.4 secs Computing kpt #: 88 total cpu time spent up to now is 148.7 secs Computing kpt #: 89 total cpu time spent up to now is 149.9 secs Computing kpt #: 90 total cpu time spent up to now is 151.2 secs Computing kpt #: 91 total cpu time spent up to now is 152.5 secs Computing kpt #: 92 total cpu time spent up to now is 153.8 secs Computing kpt #: 93 total cpu time spent up to now is 155.2 secs Computing kpt #: 94 total cpu time spent up to now is 156.6 secs Computing kpt #: 95 total cpu time spent up to now is 158.5 secs Computing kpt #: 96 total cpu time spent up to now is 159.9 secs Computing kpt #: 97 total cpu time spent up to now is 161.5 secs Computing kpt #: 98 total cpu time spent up to now is 163.2 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 165.5 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 167.8 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 170.1 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 172.3 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 174.8 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 177.1 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.4 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 181.8 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.1 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 186.5 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 188.8 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.3 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 193.6 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 196.0 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.4 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.7 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.1 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 205.4 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 207.7 secs Computing kpt #: 118 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 210.1 secs Computing kpt #: 119 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 212.2 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 214.4 secs Computing kpt #: 121 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 216.6 secs Computing kpt #: 122 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 218.9 secs Computing kpt #: 123 total cpu time spent up to now is 220.4 secs Computing kpt #: 124 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 222.6 secs Computing kpt #: 125 total cpu time spent up to now is 224.5 secs Computing kpt #: 126 total cpu time spent up to now is 226.0 secs Computing kpt #: 127 total cpu time spent up to now is 227.5 secs Computing kpt #: 128 total cpu time spent up to now is 229.4 secs Computing kpt #: 129 total cpu time spent up to now is 230.8 secs Computing kpt #: 130 total cpu time spent up to now is 232.3 secs Computing kpt #: 131 total cpu time spent up to now is 233.8 secs Computing kpt #: 132 total cpu time spent up to now is 235.1 secs Computing kpt #: 133 total cpu time spent up to now is 236.5 secs Computing kpt #: 134 total cpu time spent up to now is 237.8 secs Computing kpt #: 135 total cpu time spent up to now is 239.3 secs Computing kpt #: 136 total cpu time spent up to now is 240.6 secs Computing kpt #: 137 total cpu time spent up to now is 242.0 secs Computing kpt #: 138 total cpu time spent up to now is 243.2 secs Computing kpt #: 139 total cpu time spent up to now is 244.6 secs Computing kpt #: 140 total cpu time spent up to now is 246.2 secs Computing kpt #: 141 total cpu time spent up to now is 247.4 secs Computing kpt #: 142 total cpu time spent up to now is 248.7 secs Computing kpt #: 143 total cpu time spent up to now is 249.9 secs Computing kpt #: 144 total cpu time spent up to now is 251.1 secs Computing kpt #: 145 total cpu time spent up to now is 252.3 secs Computing kpt #: 146 total cpu time spent up to now is 253.4 secs Computing kpt #: 147 total cpu time spent up to now is 254.5 secs Computing kpt #: 148 total cpu time spent up to now is 255.7 secs Computing kpt #: 149 total cpu time spent up to now is 256.8 secs Computing kpt #: 150 total cpu time spent up to now is 258.0 secs Computing kpt #: 151 total cpu time spent up to now is 259.1 secs Computing kpt #: 152 total cpu time spent up to now is 260.2 secs Computing kpt #: 153 total cpu time spent up to now is 261.3 secs Computing kpt #: 154 total cpu time spent up to now is 262.5 secs Computing kpt #: 155 total cpu time spent up to now is 263.6 secs Computing kpt #: 156 total cpu time spent up to now is 264.7 secs Computing kpt #: 157 total cpu time spent up to now is 265.8 secs Computing kpt #: 158 total cpu time spent up to now is 266.9 secs Computing kpt #: 159 total cpu time spent up to now is 268.1 secs Computing kpt #: 160 total cpu time spent up to now is 269.3 secs Computing kpt #: 161 total cpu time spent up to now is 270.4 secs Computing kpt #: 162 total cpu time spent up to now is 271.6 secs Computing kpt #: 163 total cpu time spent up to now is 272.7 secs Computing kpt #: 164 total cpu time spent up to now is 274.0 secs Computing kpt #: 165 total cpu time spent up to now is 275.1 secs Computing kpt #: 166 total cpu time spent up to now is 276.3 secs Computing kpt #: 167 total cpu time spent up to now is 277.6 secs Computing kpt #: 168 total cpu time spent up to now is 278.8 secs Computing kpt #: 169 total cpu time spent up to now is 280.0 secs Computing kpt #: 170 total cpu time spent up to now is 281.4 secs Computing kpt #: 171 total cpu time spent up to now is 282.6 secs Computing kpt #: 172 total cpu time spent up to now is 283.8 secs Computing kpt #: 173 total cpu time spent up to now is 285.1 secs Computing kpt #: 174 total cpu time spent up to now is 286.4 secs Computing kpt #: 175 total cpu time spent up to now is 287.7 secs Computing kpt #: 176 total cpu time spent up to now is 289.0 secs Computing kpt #: 177 total cpu time spent up to now is 290.2 secs Computing kpt #: 178 total cpu time spent up to now is 291.6 secs Computing kpt #: 179 total cpu time spent up to now is 292.9 secs Computing kpt #: 180 total cpu time spent up to now is 294.1 secs Computing kpt #: 181 total cpu time spent up to now is 295.4 secs Computing kpt #: 182 total cpu time spent up to now is 296.6 secs Computing kpt #: 183 total cpu time spent up to now is 297.9 secs Computing kpt #: 184 total cpu time spent up to now is 299.1 secs Computing kpt #: 185 total cpu time spent up to now is 300.4 secs Computing kpt #: 186 total cpu time spent up to now is 301.6 secs Computing kpt #: 187 total cpu time spent up to now is 302.8 secs Computing kpt #: 188 total cpu time spent up to now is 304.1 secs Computing kpt #: 189 total cpu time spent up to now is 305.3 secs Computing kpt #: 190 total cpu time spent up to now is 306.5 secs Computing kpt #: 191 total cpu time spent up to now is 307.7 secs Computing kpt #: 192 total cpu time spent up to now is 308.9 secs Computing kpt #: 193 total cpu time spent up to now is 310.1 secs Computing kpt #: 194 total cpu time spent up to now is 311.2 secs Computing kpt #: 195 total cpu time spent up to now is 312.4 secs Computing kpt #: 196 total cpu time spent up to now is 313.6 secs Computing kpt #: 197 total cpu time spent up to now is 314.7 secs Computing kpt #: 198 total cpu time spent up to now is 315.8 secs Computing kpt #: 199 total cpu time spent up to now is 317.0 secs Computing kpt #: 200 total cpu time spent up to now is 318.2 secs Computing kpt #: 201 total cpu time spent up to now is 319.9 secs Computing kpt #: 202 total cpu time spent up to now is 321.3 secs Computing kpt #: 203 total cpu time spent up to now is 322.6 secs Computing kpt #: 204 total cpu time spent up to now is 323.8 secs Computing kpt #: 205 total cpu time spent up to now is 324.9 secs Computing kpt #: 206 total cpu time spent up to now is 326.1 secs Computing kpt #: 207 total cpu time spent up to now is 327.1 secs Computing kpt #: 208 total cpu time spent up to now is 328.3 secs Computing kpt #: 209 total cpu time spent up to now is 329.5 secs Computing kpt #: 210 total cpu time spent up to now is 330.6 secs Computing kpt #: 211 total cpu time spent up to now is 331.7 secs Computing kpt #: 212 total cpu time spent up to now is 332.8 secs Computing kpt #: 213 total cpu time spent up to now is 333.9 secs Computing kpt #: 214 total cpu time spent up to now is 335.0 secs Computing kpt #: 215 total cpu time spent up to now is 336.1 secs Computing kpt #: 216 total cpu time spent up to now is 337.2 secs Computing kpt #: 217 total cpu time spent up to now is 338.3 secs Computing kpt #: 218 total cpu time spent up to now is 339.4 secs Computing kpt #: 219 total cpu time spent up to now is 340.5 secs Computing kpt #: 220 total cpu time spent up to now is 341.7 secs Computing kpt #: 221 total cpu time spent up to now is 342.8 secs Computing kpt #: 222 total cpu time spent up to now is 343.8 secs Computing kpt #: 223 total cpu time spent up to now is 344.9 secs Computing kpt #: 224 total cpu time spent up to now is 346.0 secs Computing kpt #: 225 total cpu time spent up to now is 347.1 secs Computing kpt #: 226 total cpu time spent up to now is 348.2 secs Computing kpt #: 227 total cpu time spent up to now is 349.3 secs Computing kpt #: 228 total cpu time spent up to now is 350.4 secs Computing kpt #: 229 total cpu time spent up to now is 351.5 secs Computing kpt #: 230 total cpu time spent up to now is 352.5 secs Computing kpt #: 231 total cpu time spent up to now is 353.7 secs Computing kpt #: 232 total cpu time spent up to now is 354.8 secs Computing kpt #: 233 total cpu time spent up to now is 355.8 secs Computing kpt #: 234 total cpu time spent up to now is 356.9 secs Computing kpt #: 235 total cpu time spent up to now is 358.1 secs Computing kpt #: 236 total cpu time spent up to now is 359.3 secs Computing kpt #: 237 total cpu time spent up to now is 360.4 secs Computing kpt #: 238 total cpu time spent up to now is 361.5 secs Computing kpt #: 239 total cpu time spent up to now is 362.7 secs Computing kpt #: 240 total cpu time spent up to now is 363.8 secs Computing kpt #: 241 total cpu time spent up to now is 365.1 secs Computing kpt #: 242 total cpu time spent up to now is 366.3 secs Computing kpt #: 243 total cpu time spent up to now is 367.5 secs Computing kpt #: 244 total cpu time spent up to now is 368.7 secs Computing kpt #: 245 total cpu time spent up to now is 370.0 secs Computing kpt #: 246 total cpu time spent up to now is 371.3 secs Computing kpt #: 247 total cpu time spent up to now is 372.5 secs Computing kpt #: 248 total cpu time spent up to now is 373.8 secs Computing kpt #: 249 total cpu time spent up to now is 375.2 secs Computing kpt #: 250 total cpu time spent up to now is 376.6 secs Computing kpt #: 251 total cpu time spent up to now is 378.0 secs Computing kpt #: 252 total cpu time spent up to now is 379.4 secs Computing kpt #: 253 total cpu time spent up to now is 381.0 secs Computing kpt #: 254 total cpu time spent up to now is 382.5 secs Computing kpt #: 255 total cpu time spent up to now is 384.2 secs Computing kpt #: 256 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 386.5 secs Computing kpt #: 257 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 388.8 secs Computing kpt #: 258 total cpu time spent up to now is 390.1 secs Computing kpt #: 259 total cpu time spent up to now is 391.4 secs Computing kpt #: 260 total cpu time spent up to now is 392.7 secs Computing kpt #: 261 total cpu time spent up to now is 393.9 secs Computing kpt #: 262 total cpu time spent up to now is 395.2 secs Computing kpt #: 263 total cpu time spent up to now is 396.6 secs Computing kpt #: 264 total cpu time spent up to now is 397.9 secs Computing kpt #: 265 total cpu time spent up to now is 399.2 secs Computing kpt #: 266 total cpu time spent up to now is 400.5 secs Computing kpt #: 267 total cpu time spent up to now is 401.8 secs Computing kpt #: 268 total cpu time spent up to now is 403.1 secs Computing kpt #: 269 total cpu time spent up to now is 404.5 secs Computing kpt #: 270 total cpu time spent up to now is 405.9 secs Computing kpt #: 271 total cpu time spent up to now is 407.3 secs Computing kpt #: 272 total cpu time spent up to now is 408.6 secs Computing kpt #: 273 total cpu time spent up to now is 410.0 secs Computing kpt #: 274 total cpu time spent up to now is 411.7 secs Computing kpt #: 275 total cpu time spent up to now is 413.2 secs Computing kpt #: 276 total cpu time spent up to now is 415.0 secs Computing kpt #: 277 total cpu time spent up to now is 416.5 secs Computing kpt #: 278 total cpu time spent up to now is 418.4 secs Computing kpt #: 279 total cpu time spent up to now is 420.1 secs Computing kpt #: 280 total cpu time spent up to now is 421.9 secs Computing kpt #: 281 total cpu time spent up to now is 424.1 secs Computing kpt #: 282 total cpu time spent up to now is 425.7 secs Computing kpt #: 283 total cpu time spent up to now is 427.7 secs Computing kpt #: 284 total cpu time spent up to now is 429.1 secs Computing kpt #: 285 total cpu time spent up to now is 430.4 secs Computing kpt #: 286 total cpu time spent up to now is 431.7 secs Computing kpt #: 287 total cpu time spent up to now is 433.0 secs Computing kpt #: 288 total cpu time spent up to now is 434.2 secs Computing kpt #: 289 total cpu time spent up to now is 435.5 secs Computing kpt #: 290 total cpu time spent up to now is 436.7 secs Computing kpt #: 291 total cpu time spent up to now is 438.0 secs Computing kpt #: 292 total cpu time spent up to now is 439.2 secs Computing kpt #: 293 total cpu time spent up to now is 440.5 secs Computing kpt #: 294 total cpu time spent up to now is 441.7 secs Computing kpt #: 295 total cpu time spent up to now is 442.9 secs Computing kpt #: 296 total cpu time spent up to now is 444.2 secs Computing kpt #: 297 total cpu time spent up to now is 445.3 secs Computing kpt #: 298 total cpu time spent up to now is 446.5 secs ethr = 3.13E-11, avg # of iterations = 52.6 total cpu time spent up to now is 447.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2809 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1637 -18.1637 -18.1613 -18.1613 -9.2091 -9.2091 -8.9598 -8.9598 -8.9263 -8.9263 -7.3096 -7.3096 -5.6338 -5.6338 -4.9630 -4.9630 -4.9575 -4.9575 0.1026 0.1026 0.1130 0.1130 0.3397 0.3397 0.3525 0.3525 2.1094 2.1094 6.0078 6.0078 7.4001 7.4001 10.5941 10.5941 10.5953 10.5953 k = 0.0132-0.0028-0.0024 ( 2827 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1638 -18.1637 -18.1613 -18.1613 -9.2113 -9.2073 -8.9624 -8.9577 -8.9264 -8.9264 -7.3093 -7.3084 -5.6340 -5.6340 -4.9630 -4.9630 -4.9575 -4.9575 0.1023 0.1024 0.1127 0.1130 0.3395 0.3396 0.3521 0.3524 2.1088 2.1090 6.0075 6.0075 7.4027 7.4027 10.5947 10.5947 10.5961 10.5961 k = 0.0263-0.0057-0.0048 ( 2830 PWs) bands (ev): -25.5520 -25.5520 -23.8977 -23.8977 -18.1638 -18.1638 -18.1614 -18.1614 -9.2136 -9.2057 -8.9655 -8.9559 -8.9267 -8.9266 -7.3073 -7.3057 -5.6347 -5.6347 -4.9631 -4.9631 -4.9575 -4.9574 0.1017 0.1020 0.1121 0.1128 0.3391 0.3393 0.3515 0.3521 2.1075 2.1077 6.0065 6.0065 7.4104 7.4106 10.5959 10.5959 10.5992 10.5993 k = 0.0395-0.0085-0.0071 ( 2832 PWs) bands (ev): -25.5519 -25.5519 -23.8978 -23.8978 -18.1640 -18.1640 -18.1615 -18.1615 -9.2162 -9.2044 -8.9690 -8.9547 -8.9270 -8.9269 -7.3038 -7.3014 -5.6359 -5.6358 -4.9633 -4.9633 -4.9573 -4.9573 0.1008 0.1012 0.1112 0.1122 0.3384 0.3388 0.3506 0.3515 2.1053 2.1056 6.0049 6.0050 7.4234 7.4236 10.5975 10.5975 10.6046 10.6048 k = 0.0526-0.0114-0.0095 ( 2832 PWs) bands (ev): -25.5517 -25.5517 -23.8979 -23.8979 -18.1643 -18.1643 -18.1616 -18.1616 -9.2190 -9.2033 -8.9729 -8.9538 -8.9276 -8.9272 -7.2987 -7.2955 -5.6375 -5.6374 -4.9637 -4.9637 -4.9569 -4.9569 0.0994 0.0999 0.1100 0.1112 0.3375 0.3380 0.3496 0.3508 2.1023 2.1027 6.0028 6.0028 7.4414 7.4416 10.5996 10.5997 10.6123 10.6126 k = 0.0658-0.0142-0.0119 ( 2830 PWs) bands (ev): -25.5514 -25.5514 -23.8980 -23.8980 -18.1647 -18.1647 -18.1617 -18.1617 -9.2220 -9.2026 -8.9771 -8.9533 -8.9282 -8.9276 -7.2921 -7.2882 -5.6396 -5.6395 -4.9645 -4.9645 -4.9561 -4.9561 0.0975 0.0982 0.1085 0.1099 0.3365 0.3371 0.3486 0.3499 2.0984 2.0990 6.0001 6.0002 7.4643 7.4646 10.6021 10.6022 10.6221 10.6225 k = 0.0789-0.0170-0.0143 ( 2834 PWs) bands (ev): -25.5511 -25.5511 -23.8981 -23.8981 -18.1653 -18.1653 -18.1618 -18.1618 -9.2252 -9.2021 -8.9817 -8.9533 -8.9291 -8.9280 -7.2840 -7.2795 -5.6421 -5.6420 -4.9656 -4.9656 -4.9551 -4.9550 0.0950 0.0959 0.1065 0.1082 0.3353 0.3362 0.3475 0.3490 2.0938 2.0944 5.9971 5.9972 7.4920 7.4923 10.6048 10.6049 10.6340 10.6344 k = 0.0921-0.0199-0.0167 ( 2834 PWs) bands (ev): -25.5507 -25.5507 -23.8982 -23.8982 -18.1660 -18.1660 -18.1618 -18.1618 -9.2286 -9.2020 -8.9866 -8.9536 -8.9300 -8.9285 -7.2746 -7.2694 -5.6450 -5.6449 -4.9671 -4.9671 -4.9537 -4.9536 0.0918 0.0929 0.1043 0.1061 0.3343 0.3354 0.3464 0.3480 2.0884 2.0892 5.9937 5.9938 7.5242 7.5246 10.6076 10.6077 10.6480 10.6485 k = 0.1053-0.0227-0.0190 ( 2839 PWs) bands (ev): -25.5503 -25.5503 -23.8984 -23.8984 -18.1668 -18.1668 -18.1618 -18.1618 -9.2321 -9.2023 -8.9917 -8.9544 -8.9310 -8.9291 -7.2638 -7.2581 -5.6483 -5.6482 -4.9689 -4.9688 -4.9520 -4.9520 0.0875 0.0888 0.1018 0.1036 0.3336 0.3348 0.3454 0.3471 2.0824 2.0832 5.9901 5.9902 7.5609 7.5613 10.6102 10.6104 10.6639 10.6644 k = 0.1184-0.0255-0.0214 ( 2841 PWs) bands (ev): -25.5498 -25.5498 -23.8985 -23.8985 -18.1677 -18.1677 -18.1618 -18.1618 -9.2358 -9.2028 -8.9970 -8.9556 -8.9321 -8.9296 -7.2518 -7.2455 -5.6520 -5.6519 -4.9709 -4.9709 -4.9501 -4.9501 0.0821 0.0836 0.0992 0.1009 0.3334 0.3345 0.3445 0.3463 2.0756 2.0765 5.9864 5.9865 7.6017 7.6022 10.6124 10.6127 10.6817 10.6823 k = 0.1316-0.0284-0.0238 ( 2845 PWs) bands (ev): -25.5493 -25.5493 -23.8987 -23.8987 -18.1688 -18.1688 -18.1617 -18.1617 -9.2396 -9.2038 -9.0024 -8.9572 -8.9332 -8.9302 -7.2385 -7.2318 -5.6560 -5.6559 -4.9733 -4.9732 -4.9480 -4.9480 0.0753 0.0771 0.0965 0.0981 0.3338 0.3348 0.3436 0.3457 2.0682 2.0692 5.9825 5.9826 7.6464 7.6469 10.6141 10.6144 10.7012 10.7019 k = 0.1447-0.0312-0.0262 ( 2843 PWs) bands (ev): -25.5487 -25.5487 -23.8990 -23.8990 -18.1699 -18.1699 -18.1617 -18.1617 -9.2435 -9.2051 -9.0077 -8.9593 -8.9342 -8.9309 -7.2242 -7.2170 -5.6604 -5.6603 -4.9758 -4.9757 -4.9457 -4.9457 0.0671 0.0690 0.0937 0.0953 0.3348 0.3355 0.3429 0.3454 2.0602 2.0613 5.9787 5.9788 7.6948 7.6954 10.6149 10.6153 10.7224 10.7232 k = 0.1579-0.0341-0.0286 ( 2840 PWs) bands (ev): -25.5481 -25.5481 -23.8992 -23.8992 -18.1712 -18.1712 -18.1616 -18.1616 -9.2475 -9.2068 -9.0131 -8.9617 -8.9351 -8.9315 -7.2088 -7.2013 -5.6651 -5.6650 -4.9786 -4.9785 -4.9433 -4.9432 0.0576 0.0596 0.0908 0.0924 0.3362 0.3364 0.3427 0.3457 2.0517 2.0528 5.9749 5.9750 7.7466 7.7473 10.6147 10.6152 10.7452 10.7460 k = 0.1711-0.0369-0.0309 ( 2838 PWs) bands (ev): -25.5474 -25.5474 -23.8994 -23.8994 -18.1725 -18.1725 -18.1615 -18.1615 -9.2516 -9.2090 -9.0183 -8.9644 -8.9360 -8.9321 -7.1926 -7.1848 -5.6701 -5.6700 -4.9817 -4.9815 -4.9407 -4.9406 0.0467 0.0487 0.0879 0.0895 0.3369 0.3372 0.3438 0.3472 2.0428 2.0439 5.9712 5.9714 7.8017 7.8024 10.6131 10.6137 10.7694 10.7702 k = 0.1842-0.0397-0.0333 ( 2840 PWs) bands (ev): -25.5468 -25.5468 -23.8996 -23.8996 -18.1739 -18.1739 -18.1613 -18.1613 -9.2557 -9.2115 -9.0233 -8.9675 -8.9369 -8.9328 -7.1755 -7.1675 -5.6754 -5.6752 -4.9849 -4.9847 -4.9379 -4.9379 0.0347 0.0366 0.0850 0.0865 0.3368 0.3371 0.3469 0.3501 2.0334 2.0346 5.9677 5.9679 7.8596 7.8604 10.6100 10.6107 10.7949 10.7958 k = 0.1974-0.0426-0.0357 ( 2838 PWs) bands (ev): -25.5461 -25.5461 -23.8999 -23.8999 -18.1753 -18.1753 -18.1612 -18.1612 -9.2599 -9.2144 -9.0281 -8.9708 -8.9377 -8.9335 -7.1578 -7.1496 -5.6809 -5.6807 -4.9883 -4.9881 -4.9350 -4.9350 0.0215 0.0234 0.0820 0.0835 0.3362 0.3363 0.3514 0.3543 2.0237 2.0250 5.9644 5.9646 7.9202 7.9211 10.6053 10.6061 10.8216 10.8225 k = 0.2105-0.0454-0.0381 ( 2835 PWs) bands (ev): -25.5453 -25.5453 -23.9002 -23.9002 -18.1768 -18.1768 -18.1611 -18.1611 -9.2641 -9.2177 -9.0326 -8.9744 -8.9384 -8.9342 -7.1394 -7.1312 -5.6866 -5.6864 -4.9919 -4.9917 -4.9321 -4.9320 0.0074 0.0092 0.0790 0.0804 0.3353 0.3354 0.3569 0.3595 2.0137 2.0150 5.9613 5.9615 7.9833 7.9842 10.5988 10.5998 10.8492 10.8501 k = 0.2237-0.0483-0.0405 ( 2839 PWs) bands (ev): -25.5446 -25.5446 -23.9004 -23.9004 -18.1783 -18.1783 -18.1610 -18.1610 -9.2682 -9.2214 -9.0368 -8.9781 -8.9391 -8.9349 -7.1207 -7.1124 -5.6925 -5.6923 -4.9957 -4.9954 -4.9290 -4.9290 -0.0074 -0.0058 0.0759 0.0773 0.3342 0.3344 0.3631 0.3655 2.0036 2.0049 5.9584 5.9587 8.0484 8.0494 10.5906 10.5917 10.8777 10.8786 k = 0.2368-0.0511-0.0429 ( 2840 PWs) bands (ev): -25.5439 -25.5439 -23.9007 -23.9007 -18.1798 -18.1798 -18.1608 -18.1608 -9.2723 -9.2254 -9.0407 -8.9819 -8.9398 -8.9356 -7.1015 -7.0932 -5.6985 -5.6983 -4.9996 -4.9993 -4.9260 -4.9259 -0.0229 -0.0214 0.0729 0.0743 0.3330 0.3333 0.3699 0.3721 1.9932 1.9946 5.9558 5.9561 8.1154 8.1165 10.5804 10.5817 10.9068 10.9077 k = 0.2500-0.0539-0.0452 ( 2843 PWs) bands (ev): -25.5431 -25.5431 -23.9010 -23.9010 -18.1814 -18.1813 -18.1607 -18.1607 -9.2764 -9.2298 -9.0441 -8.9859 -8.9404 -8.9363 -7.0822 -7.0739 -5.7046 -5.7045 -5.0036 -5.0033 -4.9229 -4.9228 -0.0387 -0.0374 0.0699 0.0712 0.3318 0.3321 0.3772 0.3791 1.9829 1.9842 5.9535 5.9538 8.1839 8.1850 10.5685 10.5699 10.9364 10.9373 k = 0.2632-0.0568-0.0476 ( 2839 PWs) bands (ev): -25.5424 -25.5424 -23.9013 -23.9013 -18.1829 -18.1829 -18.1606 -18.1606 -9.2803 -9.2344 -9.0472 -8.9899 -8.9410 -8.9370 -7.0627 -7.0546 -5.7108 -5.7106 -5.0077 -5.0074 -4.9197 -4.9197 -0.0548 -0.0536 0.0669 0.0682 0.3306 0.3309 0.3848 0.3865 1.9725 1.9738 5.9515 5.9518 8.2536 8.2549 10.5548 10.5563 10.9662 10.9671 k = 0.2763-0.0596-0.0500 ( 2839 PWs) bands (ev): -25.5416 -25.5416 -23.9015 -23.9015 -18.1844 -18.1844 -18.1604 -18.1604 -9.2842 -9.2392 -9.0499 -8.9939 -8.9415 -8.9377 -7.0433 -7.0353 -5.7170 -5.7169 -5.0119 -5.0115 -4.9166 -4.9166 -0.0710 -0.0700 0.0639 0.0652 0.3294 0.3297 0.3926 0.3942 1.9622 1.9635 5.9497 5.9500 8.3243 8.3256 10.5395 10.5411 10.9961 10.9970 k = 0.2895-0.0624-0.0524 ( 2839 PWs) bands (ev): -25.5409 -25.5409 -23.9018 -23.9018 -18.1859 -18.1859 -18.1603 -18.1603 -9.2879 -9.2442 -9.0522 -8.9979 -8.9421 -8.9384 -7.0240 -7.0162 -5.7232 -5.7231 -5.0161 -5.0157 -4.9136 -4.9135 -0.0871 -0.0862 0.0610 0.0622 0.3282 0.3285 0.4006 0.4020 1.9520 1.9533 5.9481 5.9484 8.3955 8.3969 10.5226 10.5244 11.0259 11.0268 k = 0.3026-0.0653-0.0548 ( 2836 PWs) bands (ev): -25.5402 -25.5401 -23.9021 -23.9021 -18.1874 -18.1874 -18.1602 -18.1602 -9.2914 -9.2494 -9.0542 -9.0019 -8.9426 -8.9390 -7.0050 -6.9974 -5.7294 -5.7293 -5.0203 -5.0198 -4.9106 -4.9105 -0.1030 -0.1022 0.0582 0.0594 0.3271 0.3273 0.4085 0.4098 1.9421 1.9434 5.9468 5.9471 8.4669 8.4684 10.5044 10.5063 11.0553 11.0562 k = 0.3158-0.0681-0.0571 ( 2835 PWs) bands (ev): -25.5394 -25.5394 -23.9023 -23.9023 -18.1888 -18.1888 -18.1600 -18.1600 -9.2947 -9.2545 -9.0557 -9.0058 -8.9430 -8.9397 -6.9864 -6.9791 -5.7354 -5.7354 -5.0244 -5.0240 -4.9076 -4.9076 -0.1185 -0.1178 0.0555 0.0566 0.3259 0.3262 0.4164 0.4175 1.9324 1.9337 5.9457 5.9460 8.5382 8.5397 10.4849 10.4869 11.0842 11.0850 k = 0.3289-0.0710-0.0595 ( 2833 PWs) bands (ev): -25.5388 -25.5388 -23.9026 -23.9026 -18.1902 -18.1902 -18.1599 -18.1599 -9.2978 -9.2597 -9.0570 -9.0097 -8.9435 -8.9403 -6.9683 -6.9614 -5.7414 -5.7413 -5.0285 -5.0281 -4.9048 -4.9048 -0.1336 -0.1330 0.0529 0.0540 0.3248 0.3251 0.4242 0.4251 1.9231 1.9243 5.9449 5.9451 8.6089 8.6104 10.4643 10.4664 11.1123 11.1131 k = 0.3421-0.0738-0.0619 ( 2828 PWs) bands (ev): -25.5381 -25.5381 -23.9028 -23.9028 -18.1915 -18.1915 -18.1598 -18.1598 -9.3006 -9.2649 -9.0579 -9.0134 -8.9438 -8.9409 -6.9508 -6.9443 -5.7472 -5.7471 -5.0325 -5.0320 -4.9021 -4.9020 -0.1480 -0.1474 0.0504 0.0514 0.3238 0.3240 0.4317 0.4325 1.9142 1.9154 5.9442 5.9444 8.6785 8.6801 10.4429 10.4450 11.1394 11.1402 k = 0.3553-0.0766-0.0643 ( 2824 PWs) bands (ev): -25.5375 -25.5375 -23.9030 -23.9030 -18.1928 -18.1928 -18.1597 -18.1597 -9.3032 -9.2699 -9.0585 -9.0171 -8.9442 -8.9415 -6.9342 -6.9280 -5.7527 -5.7527 -5.0363 -5.0359 -4.8995 -4.8995 -0.1616 -0.1612 0.0481 0.0490 0.3228 0.3230 0.4388 0.4396 1.9058 1.9069 5.9436 5.9439 8.7467 8.7483 10.4207 10.4229 11.1653 11.1660 k = 0.3684-0.0795-0.0667 ( 2829 PWs) bands (ev): -25.5369 -25.5369 -23.9032 -23.9032 -18.1940 -18.1940 -18.1595 -18.1595 -9.3055 -9.2749 -9.0588 -9.0207 -8.9445 -8.9420 -6.9184 -6.9127 -5.7580 -5.7580 -5.0400 -5.0395 -4.8971 -4.8970 -0.1745 -0.1741 0.0460 0.0468 0.3219 0.3221 0.4456 0.4463 1.8979 1.8989 5.9432 5.9435 8.8128 8.8144 10.3982 10.4004 11.1898 11.1905 k = 0.3816-0.0823-0.0690 ( 2833 PWs) bands (ev): -25.5364 -25.5364 -23.9035 -23.9035 -18.1951 -18.1951 -18.1595 -18.1594 -9.3075 -9.2796 -9.0588 -9.0242 -8.9448 -8.9426 -6.9037 -6.8985 -5.7630 -5.7630 -5.0434 -5.0430 -4.8948 -4.8948 -0.1864 -0.1861 0.0440 0.0447 0.3210 0.3212 0.4519 0.4525 1.8906 1.8915 5.9430 5.9432 8.8763 8.8779 10.3754 10.3776 11.2127 11.2133 k = 0.3947-0.0852-0.0714 ( 2837 PWs) bands (ev): -25.5359 -25.5359 -23.9036 -23.9036 -18.1961 -18.1961 -18.1594 -18.1594 -9.3092 -9.2842 -9.0586 -9.0276 -8.9451 -8.9431 -6.8901 -6.8854 -5.7676 -5.7676 -5.0466 -5.0462 -4.8928 -4.8928 -0.1973 -0.1970 0.0421 0.0428 0.3203 0.3204 0.4578 0.4583 1.8839 1.8847 5.9428 5.9430 8.9365 8.9381 10.3528 10.3550 11.2338 11.2343 k = 0.4079-0.0880-0.0738 ( 2839 PWs) bands (ev): -25.5355 -25.5355 -23.9038 -23.9038 -18.1970 -18.1970 -18.1593 -18.1593 -9.3105 -9.2884 -9.0582 -9.0308 -8.9453 -8.9435 -6.8778 -6.8736 -5.7718 -5.7718 -5.0495 -5.0491 -4.8909 -4.8909 -0.2071 -0.2069 0.0405 0.0411 0.3196 0.3197 0.4630 0.4634 1.8779 1.8786 5.9427 5.9429 8.9928 8.9944 10.3308 10.3329 11.2529 11.2534 k = 0.4211-0.0908-0.0762 ( 2840 PWs) bands (ev): -25.5351 -25.5351 -23.9039 -23.9039 -18.1978 -18.1977 -18.1592 -18.1592 -9.3114 -9.2924 -9.0575 -9.0338 -8.9455 -8.9439 -6.8669 -6.8632 -5.7756 -5.7755 -5.0521 -5.0517 -4.8893 -4.8893 -0.2157 -0.2155 0.0391 0.0396 0.3189 0.3190 0.4677 0.4680 1.8726 1.8733 5.9426 5.9428 9.0443 9.0458 10.3097 10.3117 11.2698 11.2702 k = 0.4342-0.0937-0.0786 ( 2840 PWs) bands (ev): -25.5347 -25.5347 -23.9041 -23.9041 -18.1984 -18.1984 -18.1591 -18.1591 -9.3120 -9.2961 -9.0566 -9.0367 -8.9456 -8.9443 -6.8574 -6.8543 -5.7788 -5.7788 -5.0543 -5.0540 -4.8879 -4.8879 -0.2231 -0.2230 0.0379 0.0383 0.3184 0.3185 0.4717 0.4720 1.8681 1.8686 5.9426 5.9428 9.0902 9.0916 10.2903 10.2921 11.2844 11.2848 k = 0.4474-0.0965-0.0809 ( 2834 PWs) bands (ev): -25.5345 -25.5345 -23.9042 -23.9042 -18.1990 -18.1990 -18.1591 -18.1591 -9.3122 -9.2994 -9.0554 -9.0395 -8.9456 -8.9446 -6.8494 -6.8469 -5.7815 -5.7815 -5.0561 -5.0559 -4.8867 -4.8867 -0.2292 -0.2291 0.0369 0.0372 0.3180 0.3181 0.4750 0.4753 1.8643 1.8648 5.9427 5.9428 9.1296 9.1308 10.2731 10.2746 11.2965 11.2968 k = 0.4605-0.0993-0.0833 ( 2832 PWs) bands (ev): -25.5342 -25.5342 -23.9042 -23.9042 -18.1994 -18.1994 -18.1591 -18.1591 -9.3120 -9.3024 -9.0541 -9.0421 -8.9456 -8.9449 -6.8431 -6.8412 -5.7837 -5.7837 -5.0576 -5.0574 -4.8858 -4.8858 -0.2340 -0.2339 0.0361 0.0364 0.3177 0.3177 0.4777 0.4778 1.8614 1.8618 5.9427 5.9428 9.1616 9.1625 10.2588 10.2600 11.3061 11.3063 k = 0.4737-0.1022-0.0857 ( 2832 PWs) bands (ev): -25.5341 -25.5341 -23.9043 -23.9043 -18.1997 -18.1997 -18.1590 -18.1590 -9.3114 -9.3049 -9.0525 -9.0445 -8.9456 -8.9451 -6.8384 -6.8372 -5.7852 -5.7852 -5.0586 -5.0585 -4.8851 -4.8851 -0.2374 -0.2374 0.0356 0.0357 0.3174 0.3175 0.4796 0.4797 1.8594 1.8596 5.9427 5.9428 9.1852 9.1859 10.2480 10.2489 11.3130 11.3132 k = 0.4868-0.1050-0.0881 ( 2834 PWs) bands (ev): -25.5340 -25.5340 -23.9043 -23.9043 -18.1999 -18.1999 -18.1590 -18.1590 -9.3104 -9.3071 -9.0508 -9.0468 -8.9456 -8.9453 -6.8355 -6.8348 -5.7862 -5.7862 -5.0592 -5.0592 -4.8847 -4.8847 -0.2395 -0.2395 0.0352 0.0353 0.3173 0.3173 0.4807 0.4808 1.8581 1.8582 5.9428 5.9428 9.1998 9.2002 10.2414 10.2418 11.3172 11.3173 k = 0.5000-0.1079-0.0905 ( 2836 PWs) bands (ev): -25.5340 -25.5340 -23.9044 -23.9044 -18.2000 -18.2000 -18.1590 -18.1590 -9.3090 -9.3090 -9.0489 -9.0489 -8.9455 -8.9455 -6.8343 -6.8343 -5.7865 -5.7865 -5.0594 -5.0594 -4.8846 -4.8846 -0.2402 -0.2402 0.0352 0.0352 0.3172 0.3172 0.4811 0.4811 1.8577 1.8577 5.9428 5.9428 9.2049 9.2049 10.2393 10.2393 11.3186 11.3186 k = 0.5000-0.1079-0.0905 ( 2836 PWs) bands (ev): -25.5340 -25.5340 -23.9044 -23.9044 -18.2000 -18.2000 -18.1590 -18.1590 -9.3090 -9.3090 -9.0489 -9.0489 -8.9455 -8.9455 -6.8343 -6.8343 -5.7865 -5.7865 -5.0594 -5.0594 -4.8846 -4.8846 -0.2402 -0.2402 0.0352 0.0352 0.3172 0.3172 0.4811 0.4811 1.8577 1.8577 5.9428 5.9428 9.2049 9.2049 10.2393 10.2393 11.3186 11.3186 k = 0.5000-0.0991-0.1009 ( 2834 PWs) bands (ev): -25.5340 -25.5340 -23.9043 -23.9043 -18.2001 -18.2000 -18.1591 -18.1590 -9.3093 -9.3082 -9.0495 -9.0482 -8.9459 -8.9452 -6.8346 -6.8344 -5.7867 -5.7865 -5.0601 -5.0595 -4.8847 -4.8840 -0.2406 -0.2398 0.0353 0.0355 0.3166 0.3172 0.4812 0.4817 1.8577 1.8578 5.9427 5.9428 9.2059 9.2060 10.2403 10.2405 11.3177 11.3182 k = 0.5000-0.0903-0.1114 ( 2836 PWs) bands (ev): -25.5339 -25.5339 -23.9043 -23.9043 -18.2002 -18.2000 -18.1593 -18.1591 -9.3093 -9.3070 -9.0499 -9.0475 -8.9465 -8.9450 -6.8352 -6.8348 -5.7870 -5.7868 -5.0615 -5.0604 -4.8842 -4.8830 -0.2411 -0.2394 0.0357 0.0362 0.3154 0.3164 0.4820 0.4830 1.8575 1.8578 5.9427 5.9428 9.2089 9.2092 10.2436 10.2439 11.3155 11.3164 k = 0.5000-0.0815-0.1218 ( 2834 PWs) bands (ev): -25.5339 -25.5339 -23.9042 -23.9042 -18.2003 -18.2000 -18.1597 -18.1594 -9.3088 -9.3055 -9.0503 -9.0466 -8.9471 -8.9449 -6.8361 -6.8356 -5.7875 -5.7871 -5.0636 -5.0619 -4.8833 -4.8814 -0.2415 -0.2391 0.0365 0.0372 0.3135 0.3150 0.4835 0.4848 1.8574 1.8578 5.9426 5.9428 9.2141 9.2145 10.2490 10.2495 11.3121 11.3134 k = 0.5000-0.0728-0.1323 ( 2842 PWs) bands (ev): -25.5338 -25.5338 -23.9041 -23.9041 -18.2005 -18.2001 -18.1602 -18.1597 -9.3080 -9.3036 -9.0506 -9.0457 -8.9480 -8.9450 -6.8374 -6.8367 -5.7881 -5.7877 -5.0663 -5.0642 -4.8819 -4.8795 -0.2420 -0.2388 0.0376 0.0386 0.3111 0.3130 0.4855 0.4873 1.8573 1.8578 5.9424 5.9427 9.2213 9.2218 10.2566 10.2572 11.3077 11.3093 k = 0.5000-0.0640-0.1428 ( 2844 PWs) bands (ev): -25.5337 -25.5337 -23.9039 -23.9039 -18.2008 -18.2002 -18.1607 -18.1602 -9.3068 -9.3013 -9.0508 -9.0447 -8.9489 -8.9452 -6.8391 -6.8381 -5.7890 -5.7884 -5.0695 -5.0670 -4.8801 -4.8772 -0.2425 -0.2385 0.0390 0.0402 0.3083 0.3107 0.4881 0.4902 1.8572 1.8578 5.9421 5.9425 9.2305 9.2312 10.2663 10.2671 11.3026 11.3046 k = 0.5000-0.0552-0.1532 ( 2850 PWs) bands (ev): -25.5336 -25.5336 -23.9037 -23.9037 -18.2010 -18.2004 -18.1614 -18.1608 -9.3053 -9.2988 -9.0508 -9.0437 -8.9500 -8.9456 -6.8410 -6.8399 -5.7900 -5.7894 -5.0732 -5.0702 -4.8780 -4.8747 -0.2430 -0.2382 0.0406 0.0422 0.3053 0.3081 0.4912 0.4936 1.8571 1.8579 5.9417 5.9422 9.2417 9.2425 10.2781 10.2790 11.2971 11.2995 k = 0.5000-0.0464-0.1637 ( 2848 PWs) bands (ev): -25.5335 -25.5335 -23.9035 -23.9035 -18.2013 -18.2006 -18.1622 -18.1614 -9.3035 -9.2960 -9.0507 -9.0425 -8.9511 -8.9460 -6.8433 -6.8420 -5.7912 -5.7905 -5.0771 -5.0739 -4.8757 -4.8720 -0.2435 -0.2379 0.0423 0.0443 0.3023 0.3053 0.4946 0.4974 1.8572 1.8581 5.9412 5.9417 9.2547 9.2556 10.2917 10.2928 11.2916 11.2942 k = 0.5000-0.0377-0.1742 ( 2844 PWs) bands (ev): -25.5333 -25.5333 -23.9032 -23.9032 -18.2017 -18.2008 -18.1631 -18.1622 -9.3014 -9.2930 -9.0504 -9.0414 -8.9524 -8.9466 -6.8459 -6.8444 -5.7925 -5.7918 -5.0814 -5.0778 -4.8733 -4.8692 -0.2440 -0.2376 0.0441 0.0466 0.2993 0.3026 0.4985 0.5015 1.8573 1.8584 5.9404 5.9410 9.2696 9.2706 10.3072 10.3084 11.2862 11.2891 k = 0.5000-0.0289-0.1846 ( 2844 PWs) bands (ev): -25.5331 -25.5331 -23.9029 -23.9029 -18.2020 -18.2011 -18.1640 -18.1631 -9.2991 -9.2898 -9.0500 -9.0401 -8.9539 -8.9473 -6.8487 -6.8471 -5.7941 -5.7932 -5.0857 -5.0820 -4.8708 -4.8664 -0.2445 -0.2373 0.0459 0.0489 0.2966 0.3000 0.5026 0.5058 1.8577 1.8588 5.9394 5.9400 9.2861 9.2872 10.3244 10.3257 11.2812 11.2843 k = 0.5000-0.0201-0.1951 ( 2838 PWs) bands (ev): -25.5329 -25.5329 -23.9026 -23.9026 -18.2024 -18.2013 -18.1651 -18.1640 -9.2967 -9.2865 -9.0495 -9.0389 -8.9554 -8.9481 -6.8518 -6.8501 -5.7958 -5.7949 -5.0902 -5.0862 -4.8683 -4.8636 -0.2449 -0.2370 0.0476 0.0512 0.2944 0.2979 0.5070 0.5104 1.8582 1.8595 5.9380 5.9387 9.3042 9.3055 10.3431 10.3445 11.2768 11.2801 k = 0.5000-0.0113-0.2056 ( 2840 PWs) bands (ev): -25.5327 -25.5327 -23.9022 -23.9022 -18.2028 -18.2016 -18.1662 -18.1650 -9.2941 -9.2832 -9.0488 -9.0376 -8.9571 -8.9490 -6.8552 -6.8533 -5.7977 -5.7967 -5.0945 -5.0904 -4.8658 -4.8609 -0.2454 -0.2366 0.0491 0.0533 0.2928 0.2962 0.5116 0.5152 1.8591 1.8604 5.9363 5.9371 9.3239 9.3252 10.3633 10.3648 11.2732 11.2767 k = 0.5000-0.0026-0.2160 ( 2842 PWs) bands (ev): -25.5325 -25.5325 -23.9019 -23.9019 -18.2032 -18.2019 -18.1674 -18.1661 -9.2915 -9.2799 -9.0479 -9.0363 -8.9589 -8.9501 -6.8588 -6.8568 -5.7997 -5.7987 -5.0988 -5.0945 -4.8635 -4.8583 -0.2457 -0.2363 0.0504 0.0553 0.2918 0.2953 0.5163 0.5200 1.8602 1.8616 5.9341 5.9349 9.3449 9.3464 10.3847 10.3863 11.2705 11.2742 k = 0.5000 0.0062-0.2265 ( 2840 PWs) bands (ev): -25.5323 -25.5323 -23.9015 -23.9014 -18.2036 -18.2022 -18.1686 -18.1673 -9.2889 -9.2767 -9.0469 -9.0350 -8.9608 -8.9512 -6.8626 -6.8605 -5.8020 -5.8009 -5.1028 -5.0984 -4.8613 -4.8560 -0.2460 -0.2359 0.0513 0.0570 0.2918 0.2951 0.5212 0.5250 1.8617 1.8632 5.9314 5.9323 9.3672 9.3688 10.4071 10.4089 11.2690 11.2729 k = 0.5000 0.0150-0.2369 ( 2842 PWs) bands (ev): -25.5320 -25.5320 -23.9010 -23.9010 -18.2040 -18.2026 -18.1699 -18.1685 -9.2863 -9.2737 -9.0457 -9.0337 -8.9628 -8.9525 -6.8666 -6.8644 -5.8044 -5.8034 -5.1066 -5.1021 -4.8592 -4.8538 -0.2462 -0.2354 0.0519 0.0584 0.2927 0.2958 0.5262 0.5301 1.8636 1.8651 5.9282 5.9292 9.3907 9.3923 10.4305 10.4323 11.2687 11.2727 k = 0.5000 0.0238-0.2474 ( 2846 PWs) bands (ev): -25.5318 -25.5318 -23.9006 -23.9006 -18.2044 -18.2029 -18.1713 -18.1697 -9.2838 -9.2708 -9.0444 -9.0325 -8.9649 -8.9539 -6.8707 -6.8684 -5.8070 -5.8060 -5.1101 -5.1055 -4.8574 -4.8518 -0.2463 -0.2348 0.0521 0.0595 0.2946 0.2975 0.5313 0.5352 1.8659 1.8675 5.9244 5.9254 9.4152 9.4168 10.4546 10.4564 11.2697 11.2738 k = 0.5000 0.0325-0.2579 ( 2846 PWs) bands (ev): -25.5315 -25.5315 -23.9001 -23.9001 -18.2048 -18.2032 -18.1726 -18.1710 -9.2815 -9.2682 -9.0430 -9.0313 -8.9672 -8.9553 -6.8750 -6.8726 -5.8098 -5.8088 -5.1132 -5.1085 -4.8558 -4.8501 -0.2462 -0.2342 0.0519 0.0602 0.2976 0.3003 0.5364 0.5403 1.8687 1.8704 5.9199 5.9210 9.4406 9.4423 10.4791 10.4811 11.2720 11.2762 k = 0.5000 0.0413-0.2683 ( 2852 PWs) bands (ev): -25.5313 -25.5313 -23.8996 -23.8996 -18.2051 -18.2035 -18.1740 -18.1723 -9.2794 -9.2659 -9.0415 -9.0302 -8.9695 -8.9569 -6.8793 -6.8769 -5.8127 -5.8118 -5.1158 -5.1111 -4.8544 -4.8487 -0.2459 -0.2333 0.0514 0.0605 0.3017 0.3041 0.5416 0.5455 1.8720 1.8737 5.9147 5.9158 9.4668 9.4685 10.5040 10.5060 11.2758 11.2801 k = 0.5000 0.0501-0.2788 ( 2858 PWs) bands (ev): -25.5310 -25.5310 -23.8991 -23.8991 -18.2055 -18.2038 -18.1754 -18.1736 -9.2775 -9.2640 -9.0399 -9.0293 -8.9719 -8.9585 -6.8838 -6.8813 -5.8159 -5.8150 -5.1180 -5.1132 -4.8533 -4.8475 -0.2453 -0.2323 0.0506 0.0605 0.3067 0.3089 0.5468 0.5507 1.8758 1.8776 5.9088 5.9099 9.4936 9.4954 10.5289 10.5309 11.2810 11.2853 k = 0.5000 0.0589-0.2893 ( 2856 PWs) bands (ev): -25.5307 -25.5307 -23.8985 -23.8985 -18.2058 -18.2040 -18.1768 -18.1749 -9.2759 -9.2624 -9.0383 -9.0285 -8.9743 -8.9602 -6.8883 -6.8857 -5.8192 -5.8184 -5.1196 -5.1147 -4.8524 -4.8465 -0.2445 -0.2310 0.0495 0.0602 0.3127 0.3148 0.5520 0.5559 1.8802 1.8821 5.9021 5.9033 9.5209 9.5228 10.5537 10.5557 11.2875 11.2919 k = 0.5000 0.0676-0.2997 ( 2856 PWs) bands (ev): -25.5305 -25.5305 -23.8980 -23.8980 -18.2061 -18.2043 -18.1782 -18.1762 -9.2746 -9.2613 -9.0367 -9.0280 -8.9768 -8.9619 -6.8928 -6.8902 -5.8228 -5.8221 -5.1207 -5.1157 -4.8518 -4.8459 -0.2433 -0.2295 0.0483 0.0597 0.3197 0.3216 0.5572 0.5611 1.8852 1.8871 5.8947 5.8959 9.5487 9.5505 10.5781 10.5802 11.2955 11.2999 k = 0.5000 0.0764-0.3102 ( 2854 PWs) bands (ev): -25.5302 -25.5302 -23.8974 -23.8974 -18.2064 -18.2045 -18.1795 -18.1775 -9.2737 -9.2606 -9.0351 -9.0276 -8.9793 -8.9637 -6.8974 -6.8947 -5.8265 -5.8259 -5.1211 -5.1161 -4.8514 -4.8455 -0.2417 -0.2276 0.0470 0.0589 0.3274 0.3294 0.5624 0.5663 1.8908 1.8927 5.8864 5.8876 9.5767 9.5785 10.6021 10.6041 11.3047 11.3091 k = 0.5000 0.0852-0.3206 ( 2860 PWs) bands (ev): -25.5299 -25.5299 -23.8968 -23.8968 -18.2067 -18.2046 -18.1809 -18.1788 -9.2731 -9.2603 -9.0338 -9.0276 -8.9819 -8.9655 -6.9019 -6.8992 -5.8304 -5.8300 -5.1209 -5.1158 -4.8513 -4.8453 -0.2397 -0.2254 0.0456 0.0581 0.3359 0.3379 0.5675 0.5714 1.8970 1.8989 5.8772 5.8785 9.6049 9.6067 10.6252 10.6273 11.3151 11.3195 k = 0.5000 0.0940-0.3311 ( 2862 PWs) bands (ev): -25.5297 -25.5297 -23.8963 -23.8963 -18.2068 -18.2048 -18.1822 -18.1801 -9.2730 -9.2604 -9.0328 -9.0278 -8.9843 -8.9673 -6.9064 -6.9037 -5.8345 -5.8342 -5.1201 -5.1149 -4.8513 -4.8454 -0.2372 -0.2227 0.0443 0.0572 0.3450 0.3471 0.5727 0.5765 1.9038 1.9057 5.8672 5.8686 9.6331 9.6349 10.6475 10.6495 11.3265 11.3308 k = 0.5000 0.1027-0.3416 ( 2864 PWs) bands (ev): -25.5294 -25.5294 -23.8957 -23.8957 -18.2070 -18.2049 -18.1835 -18.1813 -9.2732 -9.2610 -9.0323 -9.0282 -8.9866 -8.9691 -6.9109 -6.9081 -5.8389 -5.8387 -5.1185 -5.1133 -4.8516 -4.8457 -0.2342 -0.2196 0.0430 0.0563 0.3548 0.3570 0.5777 0.5815 1.9112 1.9131 5.8564 5.8578 9.6613 9.6629 10.6686 10.6706 11.3389 11.3431 k = 0.5000 0.1115-0.3520 ( 2856 PWs) bands (ev): -25.5291 -25.5291 -23.8951 -23.8951 -18.2071 -18.2049 -18.1847 -18.1824 -9.2738 -9.2619 -9.0325 -9.0286 -8.9888 -8.9709 -6.9152 -6.9124 -5.8435 -5.8433 -5.1163 -5.1110 -4.8521 -4.8462 -0.2306 -0.2160 0.0419 0.0554 0.3651 0.3674 0.5828 0.5865 1.9192 1.9211 5.8448 5.8462 9.6892 9.6908 10.6886 10.6905 11.3520 11.3561 k = 0.5000 0.1203-0.3625 ( 2848 PWs) bands (ev): -25.5288 -25.5288 -23.8945 -23.8945 -18.2071 -18.2049 -18.1858 -18.1836 -9.2748 -9.2633 -9.0335 -9.0291 -8.9908 -8.9726 -6.9195 -6.9166 -5.8484 -5.8480 -5.1133 -5.1080 -4.8527 -4.8469 -0.2264 -0.2118 0.0409 0.0545 0.3758 0.3783 0.5877 0.5914 1.9278 1.9297 5.8324 5.8338 9.7167 9.7183 10.7071 10.7091 11.3656 11.3697 k = 0.5000 0.1291-0.3730 ( 2850 PWs) bands (ev): -25.5286 -25.5286 -23.8939 -23.8939 -18.2071 -18.2049 -18.1869 -18.1847 -9.2763 -9.2650 -9.0353 -9.0298 -8.9926 -8.9745 -6.9237 -6.9207 -5.8535 -5.8529 -5.1097 -5.1043 -4.8535 -4.8478 -0.2216 -0.2070 0.0400 0.0537 0.3870 0.3895 0.5926 0.5962 1.9369 1.9389 5.8191 5.8206 9.7438 9.7453 10.7243 10.7262 11.3798 11.3837 k = 0.5000 0.1378-0.3834 ( 2856 PWs) bands (ev): -25.5284 -25.5284 -23.8933 -23.8933 -18.2071 -18.2048 -18.1880 -18.1857 -9.2782 -9.2671 -9.0376 -9.0309 -8.9942 -8.9763 -6.9277 -6.9247 -5.8588 -5.8580 -5.1053 -5.0999 -4.8545 -4.8489 -0.2161 -0.2017 0.0393 0.0530 0.3985 0.4011 0.5973 0.6009 1.9466 1.9485 5.8051 5.8066 9.7703 9.7717 10.7399 10.7419 11.3943 11.3980 k = 0.5000 0.1466-0.3939 ( 2858 PWs) bands (ev): -25.5281 -25.5281 -23.8927 -23.8927 -18.2070 -18.2047 -18.1890 -18.1866 -9.2804 -9.2696 -9.0404 -9.0325 -8.9956 -8.9782 -6.9316 -6.9285 -5.8643 -5.8632 -5.1003 -5.0948 -4.8556 -4.8500 -0.2099 -0.1957 0.0387 0.0524 0.4102 0.4129 0.6020 0.6055 1.9569 1.9587 5.7904 5.7919 9.7960 9.7974 10.7541 10.7560 11.4091 11.4126 k = 0.5000 0.1554-0.4043 ( 2858 PWs) bands (ev): -25.5279 -25.5279 -23.8921 -23.8921 -18.2068 -18.2045 -18.1899 -18.1876 -9.2831 -9.2724 -9.0436 -9.0346 -8.9968 -8.9802 -6.9354 -6.9322 -5.8699 -5.8686 -5.0946 -5.0890 -4.8568 -4.8513 -0.2031 -0.1891 0.0384 0.0518 0.4222 0.4249 0.6066 0.6100 1.9676 1.9694 5.7750 5.7765 9.8208 9.8221 10.7668 10.7687 11.4243 11.4276 k = 0.5000 0.1642-0.4148 ( 2858 PWs) bands (ev): -25.5277 -25.5277 -23.8915 -23.8915 -18.2066 -18.2043 -18.1907 -18.1884 -9.2861 -9.2754 -9.0471 -9.0372 -8.9979 -8.9822 -6.9391 -6.9358 -5.8757 -5.8742 -5.0882 -5.0825 -4.8581 -4.8528 -0.1956 -0.1818 0.0381 0.0514 0.4344 0.4371 0.6110 0.6143 1.9787 1.9805 5.7589 5.7604 9.8446 9.8457 10.7781 10.7800 11.4399 11.4430 k = 0.5000 0.1729-0.4253 ( 2856 PWs) bands (ev): -25.5275 -25.5275 -23.8909 -23.8909 -18.2063 -18.2040 -18.1915 -18.1892 -9.2894 -9.2787 -9.0510 -9.0402 -8.9990 -8.9843 -6.9426 -6.9391 -5.8816 -5.8799 -5.0812 -5.0755 -4.8595 -4.8543 -0.1874 -0.1739 0.0380 0.0510 0.4467 0.4494 0.6154 0.6186 1.9903 1.9921 5.7423 5.7439 9.8671 9.8681 10.7882 10.7901 11.4561 11.4589 k = 0.5000 0.1817-0.4357 ( 2856 PWs) bands (ev): -25.5273 -25.5273 -23.8904 -23.8903 -18.2060 -18.2037 -18.1922 -18.1899 -9.2930 -9.2823 -9.0551 -9.0435 -9.0000 -8.9865 -6.9460 -6.9424 -5.8876 -5.8856 -5.0736 -5.0679 -4.8609 -4.8558 -0.1786 -0.1654 0.0380 0.0507 0.4590 0.4618 0.6196 0.6227 2.0022 2.0040 5.7252 5.7267 9.8881 9.8891 10.7973 10.7992 11.4728 11.4754 k = 0.5000 0.1905-0.4462 ( 2854 PWs) bands (ev): -25.5271 -25.5271 -23.8898 -23.8898 -18.2057 -18.2034 -18.1928 -18.1905 -9.2970 -9.2861 -9.0594 -9.0471 -9.0012 -8.9888 -6.9492 -6.9455 -5.8938 -5.8915 -5.0655 -5.0598 -4.8624 -4.8574 -0.1691 -0.1563 0.0381 0.0505 0.4714 0.4742 0.6236 0.6267 2.0145 2.0162 5.7076 5.7092 9.9076 9.9085 10.8055 10.8074 11.4904 11.4928 k = 0.5000 0.1993-0.4567 ( 2852 PWs) bands (ev): -25.5270 -25.5270 -23.8892 -23.8892 -18.2052 -18.2030 -18.1934 -18.1911 -9.3011 -9.2902 -9.0638 -9.0510 -9.0024 -8.9913 -6.9523 -6.9484 -5.8999 -5.8975 -5.0569 -5.0512 -4.8639 -4.8591 -0.1592 -0.1467 0.0383 0.0503 0.4839 0.4866 0.6276 0.6305 2.0270 2.0287 5.6897 5.6912 9.9253 9.9261 10.8132 10.8151 11.5088 11.5111 k = 0.5000 0.2080-0.4671 ( 2850 PWs) bands (ev): -25.5268 -25.5268 -23.8887 -23.8887 -18.2048 -18.2025 -18.1938 -18.1916 -9.3055 -9.2944 -9.0683 -9.0551 -9.0037 -8.9938 -6.9552 -6.9512 -5.9061 -5.9035 -5.0478 -5.0421 -4.8654 -4.8608 -0.1487 -0.1367 0.0385 0.0502 0.4962 0.4989 0.6314 0.6342 2.0397 2.0414 5.6715 5.6730 9.9410 9.9418 10.8206 10.8226 11.5282 11.5304 k = 0.5000 0.2168-0.4776 ( 2858 PWs) bands (ev): -25.5267 -25.5267 -23.8882 -23.8882 -18.2043 -18.2021 -18.1942 -18.1920 -9.3100 -9.2989 -9.0730 -9.0593 -9.0052 -8.9964 -6.9580 -6.9539 -5.9122 -5.9094 -5.0384 -5.0328 -4.8669 -4.8624 -0.1378 -0.1262 0.0388 0.0500 0.5085 0.5112 0.6350 0.6378 2.0526 2.0542 5.6530 5.6545 9.9546 9.9553 10.8280 10.8300 11.5485 11.5507 k = 0.5000 0.2256-0.4881 ( 2852 PWs) bands (ev): -25.5265 -25.5265 -23.8877 -23.8877 -18.2038 -18.2016 -18.1946 -18.1924 -9.3147 -9.3034 -9.0776 -9.0637 -9.0068 -8.9990 -6.9607 -6.9565 -5.9184 -5.9154 -5.0287 -5.0231 -4.8684 -4.8641 -0.1265 -0.1153 0.0392 0.0499 0.5207 0.5233 0.6385 0.6412 2.0656 2.0671 5.6344 5.6359 9.9660 9.9667 10.8356 10.8378 11.5698 11.5721 k = 0.5000 0.2344-0.4985 ( 2854 PWs) bands (ev): -25.5264 -25.5264 -23.8872 -23.8872 -18.2032 -18.2011 -18.1948 -18.1927 -9.3195 -9.3081 -9.0823 -9.0681 -9.0085 -9.0017 -6.9632 -6.9589 -5.9244 -5.9213 -5.0187 -5.0133 -4.8699 -4.8658 -0.1150 -0.1042 0.0395 0.0498 0.5327 0.5353 0.6418 0.6444 2.0786 2.0801 5.6158 5.6173 9.9752 9.9758 10.8437 10.8460 11.5921 11.5944 k = 0.5000 0.2431-0.5090 ( 2850 PWs) bands (ev): -25.5263 -25.5263 -23.8867 -23.8867 -18.2026 -18.2006 -18.1950 -18.1930 -9.3243 -9.3130 -9.0868 -9.0726 -9.0102 -9.0044 -6.9656 -6.9613 -5.9303 -5.9272 -5.0086 -5.0033 -4.8713 -4.8674 -0.1032 -0.0929 0.0399 0.0497 0.5445 0.5470 0.6450 0.6475 2.0916 2.0930 5.5973 5.5987 9.9820 9.9826 10.8525 10.8548 11.6151 11.6177 k = 0.5000 0.2519-0.5194 ( 2848 PWs) bands (ev): -25.5262 -25.5262 -23.8863 -23.8863 -18.2020 -18.2001 -18.1952 -18.1932 -9.3292 -9.3179 -9.0913 -9.0771 -9.0121 -9.0071 -6.9679 -6.9635 -5.9361 -5.9329 -4.9984 -4.9932 -4.8727 -4.8690 -0.0914 -0.0816 0.0403 0.0496 0.5561 0.5585 0.6480 0.6504 2.1045 2.1058 5.5789 5.5803 9.9866 9.9871 10.8621 10.8645 11.6389 11.6417 k = 0.6483 0.3716 0.1576 ( 2848 PWs) bands (ev): -25.5262 -25.5262 -23.8863 -23.8863 -18.2020 -18.2001 -18.1951 -18.1932 -9.3292 -9.3179 -9.0913 -9.0771 -9.0121 -9.0071 -6.9679 -6.9635 -5.9361 -5.9329 -4.9984 -4.9932 -4.8727 -4.8690 -0.0914 -0.0815 0.0403 0.0496 0.5561 0.5585 0.6480 0.6504 2.1045 2.1058 5.5789 5.5803 9.9866 9.9871 10.8621 10.8645 11.6389 11.6417 k = 0.6401 0.3734 0.1676 ( 2852 PWs) bands (ev): -25.5261 -25.5261 -23.8859 -23.8859 -18.2014 -18.1996 -18.1952 -18.1933 -9.3339 -9.3226 -9.0956 -9.0814 -9.0139 -9.0097 -6.9700 -6.9656 -5.9415 -5.9382 -4.9886 -4.9836 -4.8740 -4.8704 -0.0800 -0.0706 0.0407 0.0495 0.5670 0.5693 0.6508 0.6530 2.1167 2.1179 5.5614 5.5628 9.9889 9.9894 10.8720 10.8745 11.6623 11.6652 k = 0.6318 0.3752 0.1777 ( 2848 PWs) bands (ev): -25.5261 -25.5261 -23.8855 -23.8855 -18.2008 -18.1991 -18.1952 -18.1934 -9.3385 -9.3274 -9.0996 -9.0856 -9.0158 -9.0123 -6.9719 -6.9676 -5.9467 -5.9434 -4.9789 -4.9740 -4.8752 -4.8719 -0.0687 -0.0598 0.0411 0.0493 0.5776 0.5798 0.6534 0.6555 2.1287 2.1299 5.5443 5.5456 9.9893 9.9898 10.8826 10.8852 11.6861 11.6892 k = 0.6236 0.3770 0.1877 ( 2850 PWs) bands (ev): -25.5260 -25.5260 -23.8851 -23.8851 -18.2003 -18.1986 -18.1952 -18.1935 -9.3430 -9.3321 -9.1035 -9.0898 -9.0177 -9.0148 -6.9738 -6.9695 -5.9517 -5.9484 -4.9693 -4.9646 -4.8764 -4.8732 -0.0576 -0.0491 0.0415 0.0492 0.5878 0.5900 0.6558 0.6579 2.1403 2.1415 5.5277 5.5289 9.9880 9.9885 10.8939 10.8965 11.7101 11.7133 k = 0.6154 0.3788 0.1978 ( 2848 PWs) bands (ev): -25.5259 -25.5259 -23.8848 -23.8847 -18.1997 -18.1981 -18.1951 -18.1936 -9.3474 -9.3368 -9.1072 -9.0939 -9.0196 -9.0172 -6.9756 -6.9713 -5.9564 -5.9532 -4.9600 -4.9555 -4.8775 -4.8745 -0.0467 -0.0388 0.0419 0.0490 0.5977 0.5998 0.6581 0.6601 2.1517 2.1527 5.5115 5.5127 9.9852 9.9857 10.9058 10.9083 11.7341 11.7374 k = 0.6071 0.3805 0.2079 ( 2848 PWs) bands (ev): -25.5259 -25.5259 -23.8844 -23.8844 -18.1991 -18.1977 -18.1950 -18.1936 -9.3516 -9.3414 -9.1107 -9.0979 -9.0214 -9.0195 -6.9772 -6.9730 -5.9609 -5.9578 -4.9509 -4.9467 -4.8785 -4.8758 -0.0362 -0.0288 0.0423 0.0489 0.6072 0.6091 0.6603 0.6621 2.1626 2.1636 5.4959 5.4971 9.9812 9.9816 10.9180 10.9205 11.7580 11.7613 k = 0.5989 0.3823 0.2179 ( 2844 PWs) bands (ev): -25.5258 -25.5258 -23.8841 -23.8841 -18.1985 -18.1973 -18.1949 -18.1936 -9.3556 -9.3459 -9.1140 -9.1017 -9.0232 -9.0217 -6.9787 -6.9747 -5.9652 -5.9621 -4.9421 -4.9382 -4.8795 -4.8770 -0.0261 -0.0192 0.0427 0.0488 0.6162 0.6181 0.6623 0.6639 2.1730 2.1739 5.4811 5.4821 9.9761 9.9765 10.9303 10.9329 11.7814 11.7848 k = 0.5906 0.3841 0.2280 ( 2844 PWs) bands (ev): -25.5258 -25.5258 -23.8838 -23.8838 -18.1980 -18.1969 -18.1947 -18.1936 -9.3594 -9.3503 -9.1170 -9.1054 -9.0249 -9.0238 -6.9801 -6.9763 -5.9691 -5.9662 -4.9338 -4.9301 -4.8804 -4.8780 -0.0165 -0.0102 0.0432 0.0487 0.6248 0.6265 0.6641 0.6656 2.1828 2.1837 5.4670 5.4680 9.9702 9.9706 10.9427 10.9451 11.8043 11.8077 k = 0.5824 0.3859 0.2380 ( 2850 PWs) bands (ev): -25.5258 -25.5258 -23.8836 -23.8836 -18.1975 -18.1966 -18.1944 -18.1935 -9.3630 -9.3544 -9.1198 -9.1089 -9.0266 -9.0257 -6.9814 -6.9778 -5.9727 -5.9700 -4.9260 -4.9226 -4.8812 -4.8791 -0.0076 -0.0019 0.0438 0.0486 0.6328 0.6343 0.6658 0.6672 2.1921 2.1928 5.4538 5.4547 9.9639 9.9642 10.9548 10.9571 11.8264 11.8297 k = 0.5742 0.3876 0.2481 ( 2848 PWs) bands (ev): -25.5257 -25.5257 -23.8833 -23.8833 -18.1971 -18.1964 -18.1942 -18.1935 -9.3663 -9.3583 -9.1222 -9.1122 -9.0281 -9.0275 -6.9826 -6.9792 -5.9759 -5.9734 -4.9187 -4.9156 -4.8819 -4.8800 0.0006 0.0056 0.0444 0.0487 0.6402 0.6416 0.6673 0.6686 2.2006 2.2013 5.4416 5.4424 9.9573 9.9576 10.9665 10.9687 11.8475 11.8506 k = 0.5659 0.3894 0.2581 ( 2850 PWs) bands (ev): -25.5257 -25.5257 -23.8831 -23.8831 -18.1966 -18.1961 -18.1939 -18.1934 -9.3692 -9.3620 -9.1243 -9.1152 -9.0296 -9.0291 -6.9836 -6.9805 -5.9789 -5.9766 -4.9120 -4.9092 -4.8825 -4.8808 0.0080 0.0123 0.0453 0.0488 0.6470 0.6482 0.6687 0.6699 2.2085 2.2091 5.4304 5.4312 9.9507 9.9510 10.9775 10.9795 11.8673 11.8703 k = 0.5577 0.3912 0.2682 ( 2854 PWs) bands (ev): -25.5257 -25.5257 -23.8829 -23.8829 -18.1963 -18.1959 -18.1937 -18.1933 -9.3718 -9.3654 -9.1262 -9.1181 -9.0309 -9.0306 -6.9845 -6.9817 -5.9815 -5.9794 -4.9059 -4.9034 -4.8831 -4.8816 0.0145 0.0181 0.0463 0.0491 0.6531 0.6542 0.6699 0.6709 2.2155 2.2161 5.4204 5.4210 9.9443 9.9446 10.9877 10.9895 11.8857 11.8884 k = 0.5494 0.3930 0.2782 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8828 -23.8828 -18.1960 -18.1957 -18.1935 -18.1932 -9.3741 -9.3685 -9.1277 -9.1206 -9.0320 -9.0318 -6.9852 -6.9828 -5.9837 -5.9819 -4.9005 -4.8984 -4.8836 -4.8823 0.0199 0.0228 0.0475 0.0496 0.6584 0.6594 0.6710 0.6719 2.2217 2.2222 5.4115 5.4121 9.9383 9.9386 10.9969 10.9985 11.9023 11.9048 k = 0.5412 0.3948 0.2883 ( 2852 PWs) bands (ev): -25.5257 -25.5257 -23.8826 -23.8826 -18.1957 -18.1956 -18.1933 -18.1931 -9.3759 -9.3712 -9.1289 -9.1229 -9.0330 -9.0329 -6.9859 -6.9838 -5.9856 -5.9841 -4.8959 -4.8941 -4.8839 -4.8829 0.0244 0.0265 0.0490 0.0504 0.6631 0.6639 0.6719 0.6727 2.2271 2.2275 5.4039 5.4044 9.9330 9.9332 11.0049 11.0063 11.9170 11.9191 k = 0.5330 0.3965 0.2983 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8825 -23.8825 -18.1955 -18.1954 -18.1931 -18.1930 -9.3774 -9.3736 -9.1298 -9.1249 -9.0339 -9.0338 -6.9863 -6.9847 -5.9871 -5.9859 -4.8920 -4.8905 -4.8842 -4.8834 0.0277 0.0291 0.0505 0.0513 0.6669 0.6676 0.6727 0.6733 2.2315 2.2318 5.3976 5.3980 9.9284 9.9285 11.0117 11.0129 11.9295 11.9312 k = 0.5247 0.3983 0.3084 ( 2858 PWs) bands (ev): -25.5257 -25.5257 -23.8824 -23.8824 -18.1954 -18.1953 -18.1930 -18.1929 -9.3784 -9.3755 -9.1303 -9.1266 -9.0345 -9.0345 -6.9866 -6.9854 -5.9882 -5.9873 -4.8889 -4.8878 -4.8844 -4.8838 0.0301 0.0310 0.0519 0.0523 0.6699 0.6704 0.6734 0.6738 2.2350 2.2353 5.3927 5.3930 9.9247 9.9248 11.0172 11.0180 11.9395 11.9407 k = 0.5165 0.4001 0.3184 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8824 -23.8824 -18.1953 -18.1953 -18.1929 -18.1929 -9.3790 -9.3771 -9.1305 -9.1281 -9.0350 -9.0350 -6.9868 -6.9860 -5.9890 -5.9884 -4.8866 -4.8859 -4.8845 -4.8841 0.0316 0.0322 0.0531 0.0532 0.6721 0.6723 0.6740 0.6742 2.2375 2.2377 5.3892 5.3894 9.9220 9.9220 11.0211 11.0217 11.9467 11.9475 k = 0.5082 0.4019 0.3285 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3792 -9.3782 -9.1304 -9.1292 -9.0353 -9.0353 -6.9868 -6.9864 -5.9894 -5.9891 -4.8852 -4.8848 -4.8846 -4.8844 0.0325 0.0328 0.0538 0.0538 0.6732 0.6733 0.6746 0.6746 2.2391 2.2392 5.3871 5.3872 9.9203 9.9203 11.0236 11.0239 11.9510 11.9521 k = 0.5000 0.4036 0.3385 ( 2868 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3790 -9.3790 -9.1300 -9.1300 -9.0354 -9.0354 -6.9867 -6.9867 -5.9895 -5.9895 -4.8846 -4.8846 -4.8844 -4.8844 0.0329 0.0329 0.0541 0.0541 0.6735 0.6735 0.6748 0.6748 2.2396 2.2396 5.3864 5.3864 9.9198 9.9198 11.0245 11.0245 11.9517 11.9532 k = 0.5000 0.4036 0.3385 ( 2868 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3790 -9.3790 -9.1300 -9.1300 -9.0354 -9.0354 -6.9867 -6.9867 -5.9895 -5.9895 -4.8846 -4.8846 -4.8844 -4.8844 0.0329 0.0329 0.0541 0.0541 0.6735 0.6735 0.6748 0.6748 2.2396 2.2396 5.3864 5.3864 9.9198 9.9198 11.0245 11.0245 11.9517 11.9521 k = 0.4906 0.3960 0.3321 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3788 -9.3788 -9.1298 -9.1298 -9.0353 -9.0353 -6.9869 -6.9869 -5.9892 -5.9892 -4.8847 -4.8847 -4.8845 -4.8845 0.0329 0.0329 0.0540 0.0543 0.6732 0.6732 0.6743 0.6746 2.2395 2.2395 5.3866 5.3866 9.9193 9.9193 11.0208 11.0208 11.9521 11.9521 k = 0.4811 0.3884 0.3257 ( 2856 PWs) bands (ev): -25.5258 -25.5258 -23.8824 -23.8824 -18.1951 -18.1951 -18.1927 -18.1927 -9.3783 -9.3783 -9.1294 -9.1294 -9.0350 -9.0350 -6.9877 -6.9877 -5.9883 -5.9883 -4.8848 -4.8848 -4.8847 -4.8847 0.0332 0.0332 0.0541 0.0546 0.6720 0.6720 0.6731 0.6737 2.2392 2.2392 5.3872 5.3872 9.9180 9.9180 11.0097 11.0097 11.9533 11.9533 k = 0.4717 0.3808 0.3194 ( 2853 PWs) bands (ev): -25.5259 -25.5259 -23.8824 -23.8824 -18.1950 -18.1950 -18.1926 -18.1926 -9.3775 -9.3775 -9.1288 -9.1288 -9.0345 -9.0345 -6.9890 -6.9890 -5.9868 -5.9868 -4.8851 -4.8851 -4.8850 -4.8850 0.0335 0.0335 0.0543 0.0551 0.6702 0.6702 0.6711 0.6720 2.2386 2.2386 5.3882 5.3882 9.9159 9.9159 10.9912 10.9912 11.9552 11.9553 k = 0.4623 0.3732 0.3130 ( 2853 PWs) bands (ev): -25.5260 -25.5260 -23.8826 -23.8826 -18.1948 -18.1948 -18.1924 -18.1924 -9.3765 -9.3765 -9.1279 -9.1279 -9.0339 -9.0338 -6.9907 -6.9907 -5.9848 -5.9848 -4.8855 -4.8855 -4.8854 -4.8854 0.0341 0.0341 0.0546 0.0557 0.6676 0.6676 0.6685 0.6696 2.2378 2.2378 5.3897 5.3897 9.9131 9.9131 10.9655 10.9655 11.9577 11.9578 k = 0.4528 0.3656 0.3066 ( 2871 PWs) bands (ev): -25.5262 -25.5262 -23.8827 -23.8827 -18.1945 -18.1945 -18.1921 -18.1921 -9.3751 -9.3751 -9.1268 -9.1268 -9.0330 -9.0330 -6.9930 -6.9930 -5.9822 -5.9822 -4.8860 -4.8860 -4.8860 -4.8859 0.0347 0.0347 0.0551 0.0565 0.6643 0.6643 0.6651 0.6665 2.2367 2.2367 5.3914 5.3914 9.9096 9.9096 10.9328 10.9328 11.9606 11.9625 k = 0.4434 0.3579 0.3002 ( 2871 PWs) bands (ev): -25.5265 -25.5265 -23.8829 -23.8829 -18.1942 -18.1942 -18.1918 -18.1918 -9.3735 -9.3735 -9.1254 -9.1254 -9.0320 -9.0320 -6.9958 -6.9958 -5.9790 -5.9790 -4.8866 -4.8866 -4.8866 -4.8865 0.0355 0.0355 0.0557 0.0573 0.6603 0.6603 0.6610 0.6628 2.2355 2.2355 5.3937 5.3937 9.9056 9.9056 10.8934 10.8934 11.9636 11.9644 k = 0.4340 0.3503 0.2938 ( 2871 PWs) bands (ev): -25.5268 -25.5268 -23.8831 -23.8831 -18.1939 -18.1939 -18.1915 -18.1915 -9.3715 -9.3715 -9.1238 -9.1238 -9.0308 -9.0307 -6.9991 -6.9991 -5.9753 -5.9753 -4.8874 -4.8873 -4.8873 -4.8873 0.0365 0.0365 0.0564 0.0583 0.6557 0.6557 0.6563 0.6583 2.2340 2.2340 5.3963 5.3963 9.9013 9.9013 10.8477 10.8477 11.9664 11.9684 k = 0.4245 0.3427 0.2874 ( 2871 PWs) bands (ev): -25.5271 -25.5271 -23.8833 -23.8833 -18.1935 -18.1935 -18.1911 -18.1911 -9.3692 -9.3692 -9.1220 -9.1220 -9.0294 -9.0293 -7.0029 -7.0029 -5.9710 -5.9710 -4.8883 -4.8882 -4.8881 -4.8881 0.0376 0.0376 0.0572 0.0595 0.6504 0.6504 0.6510 0.6533 2.2323 2.2323 5.3994 5.3994 9.8966 9.8966 10.7961 10.7961 11.9684 11.9707 k = 0.4151 0.3351 0.2810 ( 2871 PWs) bands (ev): -25.5275 -25.5275 -23.8835 -23.8835 -18.1930 -18.1930 -18.1907 -18.1906 -9.3667 -9.3667 -9.1199 -9.1199 -9.0278 -9.0278 -7.0072 -7.0072 -5.9661 -5.9661 -4.8893 -4.8891 -4.8890 -4.8890 0.0388 0.0388 0.0582 0.0607 0.6445 0.6445 0.6451 0.6476 2.2304 2.2304 5.4029 5.4029 9.8916 9.8916 10.7392 10.7392 11.9691 11.9693 k = 0.4057 0.3275 0.2746 ( 2883 PWs) bands (ev): -25.5279 -25.5279 -23.8838 -23.8838 -18.1926 -18.1926 -18.1902 -18.1902 -9.3640 -9.3640 -9.1175 -9.1175 -9.0261 -9.0261 -7.0120 -7.0120 -5.9607 -5.9607 -4.8904 -4.8902 -4.8901 -4.8901 0.0402 0.0402 0.0593 0.0621 0.6379 0.6379 0.6385 0.6414 2.2283 2.2283 5.4068 5.4068 9.8863 9.8863 10.6778 10.6778 11.9679 11.9687 k = 0.3962 0.3199 0.2683 ( 2877 PWs) bands (ev): -25.5283 -25.5283 -23.8841 -23.8841 -18.1920 -18.1920 -18.1896 -18.1896 -9.3609 -9.3609 -9.1150 -9.1150 -9.0242 -9.0242 -7.0172 -7.0172 -5.9547 -5.9547 -4.8916 -4.8914 -4.8912 -4.8912 0.0417 0.0417 0.0605 0.0635 0.6309 0.6309 0.6315 0.6346 2.2260 2.2260 5.4112 5.4112 9.8806 9.8806 10.6128 10.6128 11.9639 11.9659 k = 0.3868 0.3122 0.2619 ( 2877 PWs) bands (ev): -25.5288 -25.5288 -23.8844 -23.8844 -18.1914 -18.1914 -18.1890 -18.1890 -9.3576 -9.3576 -9.1122 -9.1122 -9.0221 -9.0221 -7.0230 -7.0230 -5.9482 -5.9482 -4.8929 -4.8927 -4.8924 -4.8924 0.0433 0.0433 0.0618 0.0651 0.6233 0.6233 0.6239 0.6274 2.2236 2.2236 5.4160 5.4160 9.8740 9.8740 10.5452 10.5452 11.9562 11.9581 k = 0.3774 0.3046 0.2555 ( 2880 PWs) bands (ev): -25.5293 -25.5293 -23.8847 -23.8847 -18.1908 -18.1908 -18.1884 -18.1884 -9.3541 -9.3541 -9.1092 -9.1092 -9.0200 -9.0199 -7.0292 -7.0292 -5.9412 -5.9412 -4.8943 -4.8942 -4.8937 -4.8937 0.0450 0.0450 0.0631 0.0668 0.6152 0.6152 0.6159 0.6197 2.2209 2.2209 5.4213 5.4213 9.8659 9.8659 10.4764 10.4764 11.9438 11.9446 k = 0.3679 0.2970 0.2491 ( 2880 PWs) bands (ev): -25.5299 -25.5299 -23.8851 -23.8851 -18.1901 -18.1901 -18.1878 -18.1877 -9.3503 -9.3503 -9.1060 -9.1060 -9.0176 -9.0176 -7.0358 -7.0358 -5.9338 -5.9338 -4.8958 -4.8957 -4.8951 -4.8951 0.0468 0.0468 0.0646 0.0685 0.6067 0.6067 0.6075 0.6115 2.2181 2.2181 5.4271 5.4271 9.8553 9.8553 10.4082 10.4082 11.9260 11.9265 k = 0.3585 0.2894 0.2427 ( 2880 PWs) bands (ev): -25.5304 -25.5304 -23.8855 -23.8855 -18.1894 -18.1894 -18.1871 -18.1870 -9.3464 -9.3464 -9.1026 -9.1026 -9.0152 -9.0151 -7.0429 -7.0429 -5.9258 -5.9258 -4.8974 -4.8973 -4.8966 -4.8966 0.0487 0.0487 0.0662 0.0704 0.5978 0.5978 0.5986 0.6030 2.2152 2.2152 5.4333 5.4333 9.8403 9.8403 10.3430 10.3430 11.9024 11.9026 k = 0.3491 0.2818 0.2363 ( 2874 PWs) bands (ev): -25.5310 -25.5310 -23.8859 -23.8859 -18.1887 -18.1887 -18.1863 -18.1863 -9.3422 -9.3422 -9.0990 -9.0990 -9.0126 -9.0126 -7.0504 -7.0504 -5.9174 -5.9174 -4.8991 -4.8989 -4.8981 -4.8981 0.0507 0.0507 0.0678 0.0723 0.5886 0.5886 0.5895 0.5941 2.2121 2.2121 5.4402 5.4402 9.8185 9.8185 10.2840 10.2840 11.8725 11.8728 k = 0.3396 0.2742 0.2299 ( 2862 PWs) bands (ev): -25.5317 -25.5317 -23.8863 -23.8863 -18.1879 -18.1879 -18.1855 -18.1855 -9.3379 -9.3379 -9.0952 -9.0952 -9.0099 -9.0098 -7.0583 -7.0583 -5.9086 -5.9086 -4.9009 -4.9007 -4.8998 -4.8998 0.0528 0.0528 0.0695 0.0743 0.5790 0.5790 0.5800 0.5849 2.2088 2.2088 5.4475 5.4475 9.7869 9.7869 10.2346 10.2346 11.8366 11.8368 k = 0.3302 0.2666 0.2235 ( 2856 PWs) bands (ev): -25.5323 -25.5323 -23.8867 -23.8867 -18.1871 -18.1871 -18.1847 -18.1847 -9.3334 -9.3334 -9.0912 -9.0912 -9.0071 -9.0070 -7.0665 -7.0665 -5.8994 -5.8994 -4.9027 -4.9026 -4.9015 -4.9015 0.0549 0.0549 0.0713 0.0764 0.5692 0.5692 0.5703 0.5755 2.2055 2.2055 5.4554 5.4554 9.7431 9.7431 10.1979 10.1979 11.7959 11.7965 k = 0.3208 0.2589 0.2172 ( 2862 PWs) bands (ev): -25.5330 -25.5330 -23.8871 -23.8871 -18.1863 -18.1863 -18.1839 -18.1839 -9.3287 -9.3287 -9.0870 -9.0870 -9.0042 -9.0042 -7.0751 -7.0751 -5.8899 -5.8899 -4.9047 -4.9045 -4.9033 -4.9033 0.0571 0.0571 0.0731 0.0785 0.5592 0.5592 0.5604 0.5659 2.2020 2.2020 5.4638 5.4638 9.6866 9.6866 10.1747 10.1747 11.7511 11.7512 k = 0.3113 0.2513 0.2108 ( 2862 PWs) bands (ev): -25.5337 -25.5337 -23.8876 -23.8876 -18.1855 -18.1855 -18.1831 -18.1831 -9.3240 -9.3240 -9.0828 -9.0828 -9.0013 -9.0012 -7.0840 -7.0840 -5.8800 -5.8800 -4.9067 -4.9065 -4.9051 -4.9051 0.0594 0.0594 0.0750 0.0806 0.5490 0.5490 0.5504 0.5561 2.1985 2.1985 5.4729 5.4729 9.6188 9.6188 10.1641 10.1641 11.7032 11.7035 k = 0.3019 0.2437 0.2044 ( 2865 PWs) bands (ev): -25.5344 -25.5344 -23.8880 -23.8880 -18.1846 -18.1846 -18.1822 -18.1822 -9.3191 -9.3191 -9.0783 -9.0783 -8.9982 -8.9982 -7.0931 -7.0931 -5.8699 -5.8699 -4.9088 -4.9086 -4.9071 -4.9071 0.0617 0.0617 0.0769 0.0827 0.5387 0.5387 0.5402 0.5462 2.1948 2.1948 5.4825 5.4825 9.5424 9.5424 10.1639 10.1639 11.6531 11.6532 k = 0.2925 0.2361 0.1980 ( 2859 PWs) bands (ev): -25.5352 -25.5352 -23.8885 -23.8885 -18.1837 -18.1837 -18.1813 -18.1813 -9.3141 -9.3141 -9.0737 -9.0737 -8.9951 -8.9951 -7.1025 -7.1025 -5.8595 -5.8595 -4.9109 -4.9107 -4.9090 -4.9090 0.0640 0.0640 0.0788 0.0849 0.5283 0.5283 0.5300 0.5363 2.1911 2.1911 5.4929 5.4929 9.4597 9.4597 10.1718 10.1718 11.6016 11.6016 k = 0.2830 0.2285 0.1916 ( 2856 PWs) bands (ev): -25.5359 -25.5359 -23.8889 -23.8889 -18.1828 -18.1828 -18.1804 -18.1804 -9.3091 -9.3091 -9.0690 -9.0690 -8.9920 -8.9919 -7.1120 -7.1120 -5.8490 -5.8490 -4.9131 -4.9129 -4.9110 -4.9110 0.0663 0.0663 0.0807 0.0871 0.5179 0.5179 0.5198 0.5263 2.1874 2.1874 5.5039 5.5039 9.3729 9.3729 10.1863 10.1863 11.5491 11.5491 k = 0.2736 0.2209 0.1852 ( 2862 PWs) bands (ev): -25.5367 -25.5367 -23.8894 -23.8894 -18.1819 -18.1819 -18.1795 -18.1795 -9.3041 -9.3041 -9.0643 -9.0643 -8.9888 -8.9888 -7.1217 -7.1217 -5.8383 -5.8383 -4.9153 -4.9151 -4.9131 -4.9131 0.0687 0.0687 0.0826 0.0893 0.5075 0.5075 0.5095 0.5163 2.1835 2.1835 5.5156 5.5156 9.2833 9.2833 10.2062 10.2062 11.4962 11.4962 k = 0.2642 0.2132 0.1788 ( 2862 PWs) bands (ev): -25.5375 -25.5375 -23.8898 -23.8898 -18.1810 -18.1810 -18.1786 -18.1786 -9.2990 -9.2990 -9.0594 -9.0594 -8.9856 -8.9855 -7.1315 -7.1315 -5.8275 -5.8275 -4.9176 -4.9174 -4.9152 -4.9152 0.0710 0.0710 0.0846 0.0914 0.4972 0.4972 0.4994 0.5064 2.1797 2.1797 5.5281 5.5281 9.1920 9.1920 10.2305 10.2305 11.4434 11.4434 k = 0.2547 0.2056 0.1725 ( 2856 PWs) bands (ev): -25.5383 -25.5383 -23.8903 -23.8903 -18.1800 -18.1800 -18.1776 -18.1776 -9.2938 -9.2938 -9.0544 -9.0544 -8.9824 -8.9823 -7.1414 -7.1414 -5.8167 -5.8167 -4.9199 -4.9197 -4.9173 -4.9173 0.0733 0.0733 0.0865 0.0935 0.4869 0.4869 0.4894 0.4966 2.1758 2.1758 5.5413 5.5413 9.0998 9.0998 10.2588 10.2588 11.3909 11.3909 k = 0.2453 0.1980 0.1661 ( 2850 PWs) bands (ev): -25.5390 -25.5390 -23.8907 -23.8907 -18.1791 -18.1791 -18.1767 -18.1767 -9.2887 -9.2887 -9.0493 -9.0493 -8.9791 -8.9791 -7.1513 -7.1513 -5.8058 -5.8058 -4.9222 -4.9220 -4.9195 -4.9195 0.0756 0.0756 0.0883 0.0956 0.4768 0.4768 0.4795 0.4870 2.1720 2.1720 5.5553 5.5553 9.0073 9.0073 10.2906 10.2906 11.3391 11.3391 k = 0.2358 0.1904 0.1597 ( 2850 PWs) bands (ev): -25.5398 -25.5398 -23.8912 -23.8912 -18.1782 -18.1782 -18.1758 -18.1758 -9.2837 -9.2837 -9.0443 -9.0443 -8.9759 -8.9759 -7.1611 -7.1611 -5.7950 -5.7950 -4.9245 -4.9243 -4.9216 -4.9216 0.0779 0.0779 0.0902 0.0976 0.4669 0.4669 0.4699 0.4775 2.1681 2.1681 5.5700 5.5700 8.9148 8.9148 10.3255 10.3255 11.2881 11.2881 k = 0.2264 0.1828 0.1533 ( 2862 PWs) bands (ev): -25.5406 -25.5406 -23.8916 -23.8916 -18.1773 -18.1773 -18.1748 -18.1748 -9.2787 -9.2787 -9.0392 -9.0392 -8.9727 -8.9727 -7.1710 -7.1710 -5.7842 -5.7842 -4.9268 -4.9267 -4.9238 -4.9238 0.0801 0.0801 0.0919 0.0996 0.4572 0.4572 0.4604 0.4682 2.1643 2.1643 5.5855 5.5855 8.8228 8.8228 10.3633 10.3633 11.2382 11.2382 k = 0.2170 0.1752 0.1469 ( 2856 PWs) bands (ev): -25.5414 -25.5414 -23.8921 -23.8921 -18.1763 -18.1763 -18.1739 -18.1739 -9.2737 -9.2737 -9.0341 -9.0341 -8.9696 -8.9695 -7.1807 -7.1807 -5.7736 -5.7736 -4.9292 -4.9290 -4.9260 -4.9260 0.0822 0.0822 0.0937 0.1014 0.4478 0.4478 0.4513 0.4592 2.1605 2.1605 5.6018 5.6018 8.7316 8.7316 10.4037 10.4037 11.1895 11.1895 k = 0.2075 0.1675 0.1405 ( 2859 PWs) bands (ev): -25.5422 -25.5422 -23.8925 -23.8925 -18.1754 -18.1754 -18.1730 -18.1730 -9.2688 -9.2688 -9.0290 -9.0290 -8.9664 -8.9664 -7.1903 -7.1903 -5.7632 -5.7632 -4.9315 -4.9314 -4.9282 -4.9282 0.0842 0.0842 0.0953 0.1032 0.4386 0.4386 0.4424 0.4504 2.1568 2.1568 5.6188 5.6188 8.6415 8.6415 10.4464 10.4464 11.1421 11.1421 k = 0.1981 0.1599 0.1341 ( 2859 PWs) bands (ev): -25.5429 -25.5429 -23.8929 -23.8929 -18.1745 -18.1745 -18.1721 -18.1721 -9.2641 -9.2641 -9.0240 -9.0240 -8.9633 -8.9633 -7.1997 -7.1997 -5.7529 -5.7529 -4.9338 -4.9337 -4.9303 -4.9303 0.0862 0.0862 0.0969 0.1049 0.4298 0.4298 0.4339 0.4420 2.1531 2.1531 5.6367 5.6367 8.5527 8.5527 10.4913 10.4913 11.0963 11.0963 k = 0.1887 0.1523 0.1277 ( 2865 PWs) bands (ev): -25.5437 -25.5437 -23.8933 -23.8933 -18.1737 -18.1737 -18.1712 -18.1712 -9.2595 -9.2595 -9.0190 -9.0190 -8.9603 -8.9603 -7.2089 -7.2089 -5.7429 -5.7429 -4.9361 -4.9360 -4.9324 -4.9324 0.0881 0.0881 0.0984 0.1064 0.4213 0.4213 0.4257 0.4339 2.1495 2.1495 5.6553 5.6553 8.4654 8.4654 10.5380 10.5380 11.0520 11.0520 k = 0.1792 0.1447 0.1214 ( 2863 PWs) bands (ev): -25.5444 -25.5444 -23.8937 -23.8937 -18.1728 -18.1728 -18.1704 -18.1704 -9.2549 -9.2549 -9.0141 -9.0141 -8.9574 -8.9573 -7.2179 -7.2179 -5.7331 -5.7331 -4.9384 -4.9382 -4.9345 -4.9345 0.0898 0.0898 0.0999 0.1079 0.4131 0.4131 0.4179 0.4261 2.1460 2.1460 5.6747 5.6747 8.3799 8.3799 10.5864 10.5864 11.0094 11.0094 k = 0.1698 0.1371 0.1150 ( 2863 PWs) bands (ev): -25.5451 -25.5451 -23.8941 -23.8941 -18.1720 -18.1720 -18.1695 -18.1695 -9.2506 -9.2506 -9.0093 -9.0093 -8.9545 -8.9545 -7.2266 -7.2266 -5.7237 -5.7237 -4.9406 -4.9404 -4.9366 -4.9366 0.0915 0.0915 0.1012 0.1092 0.4054 0.4054 0.4105 0.4187 2.1426 2.1426 5.6948 5.6948 8.2963 8.2963 10.6361 10.6361 10.9685 10.9685 k = 0.1604 0.1295 0.1086 ( 2863 PWs) bands (ev): -25.5458 -25.5458 -23.8945 -23.8945 -18.1711 -18.1711 -18.1687 -18.1687 -9.2464 -9.2464 -9.0046 -9.0046 -8.9517 -8.9517 -7.2350 -7.2350 -5.7146 -5.7146 -4.9427 -4.9426 -4.9386 -4.9386 0.0930 0.0930 0.1024 0.1103 0.3981 0.3981 0.4036 0.4117 2.1393 2.1393 5.7155 5.7155 8.2149 8.2149 10.6868 10.6868 10.9295 10.9295 k = 0.1509 0.1219 0.1022 ( 2863 PWs) bands (ev): -25.5465 -25.5465 -23.8948 -23.8948 -18.1704 -18.1704 -18.1679 -18.1679 -9.2424 -9.2424 -9.0000 -9.0000 -8.9491 -8.9490 -7.2430 -7.2430 -5.7059 -5.7059 -4.9448 -4.9447 -4.9405 -4.9405 0.0944 0.0944 0.1036 0.1114 0.3912 0.3912 0.3971 0.4050 2.1361 2.1361 5.7368 5.7368 8.1358 8.1358 10.7383 10.7383 10.8924 10.8924 k = 0.1415 0.1142 0.0958 ( 2857 PWs) bands (ev): -25.5471 -25.5471 -23.8952 -23.8952 -18.1696 -18.1696 -18.1672 -18.1672 -9.2385 -9.2385 -8.9956 -8.9956 -8.9465 -8.9464 -7.2507 -7.2507 -5.6976 -5.6976 -4.9468 -4.9467 -4.9424 -4.9424 0.0956 0.0956 0.1046 0.1123 0.3847 0.3847 0.3910 0.3988 2.1331 2.1331 5.7587 5.7587 8.0592 8.0592 10.7902 10.7902 10.8573 10.8573 k = 0.1321 0.1066 0.0894 ( 2857 PWs) bands (ev): -25.5477 -25.5477 -23.8955 -23.8955 -18.1689 -18.1689 -18.1665 -18.1665 -9.2349 -9.2349 -8.9913 -8.9913 -8.9441 -8.9440 -7.2580 -7.2580 -5.6896 -5.6896 -4.9487 -4.9486 -4.9442 -4.9442 0.0968 0.0968 0.1056 0.1130 0.3787 0.3787 0.3854 0.3930 2.1302 2.1302 5.7809 5.7809 7.9853 7.9853 10.8241 10.8241 10.8259 10.8263 k = 0.1226 0.0990 0.0830 ( 2851 PWs) bands (ev): -25.5483 -25.5483 -23.8958 -23.8958 -18.1682 -18.1682 -18.1658 -18.1658 -9.2315 -9.2315 -8.9873 -8.9873 -8.9418 -8.9417 -7.2649 -7.2649 -5.6822 -5.6822 -4.9506 -4.9505 -4.9459 -4.9459 0.0978 0.0978 0.1065 0.1136 0.3731 0.3731 0.3803 0.3875 2.1274 2.1274 5.8034 5.8034 7.9144 7.9144 10.7931 10.7931 10.7948 10.7951 k = 0.1132 0.0914 0.0766 ( 2848 PWs) bands (ev): -25.5489 -25.5489 -23.8960 -23.8960 -18.1676 -18.1676 -18.1652 -18.1652 -9.2282 -9.2282 -8.9834 -8.9834 -8.9396 -8.9395 -7.2713 -7.2713 -5.6752 -5.6752 -4.9523 -4.9522 -4.9475 -4.9475 0.0987 0.0987 0.1073 0.1141 0.3680 0.3680 0.3756 0.3825 2.1249 2.1249 5.8260 5.8260 7.8467 7.8467 10.7641 10.7641 10.7658 10.7661 k = 0.1038 0.0838 0.0703 ( 2842 PWs) bands (ev): -25.5494 -25.5494 -23.8963 -23.8963 -18.1670 -18.1670 -18.1646 -18.1646 -9.2253 -9.2253 -8.9798 -8.9798 -8.9375 -8.9375 -7.2773 -7.2773 -5.6688 -5.6688 -4.9539 -4.9538 -4.9490 -4.9490 0.0995 0.0995 0.1080 0.1145 0.3633 0.3633 0.3714 0.3779 2.1225 2.1225 5.8485 5.8485 7.7825 7.7825 10.7374 10.7374 10.7389 10.7392 k = 0.0943 0.0762 0.0639 ( 2842 PWs) bands (ev): -25.5498 -25.5498 -23.8965 -23.8965 -18.1664 -18.1664 -18.1640 -18.1640 -9.2225 -9.2225 -8.9765 -8.9765 -8.9357 -8.9356 -7.2828 -7.2828 -5.6628 -5.6628 -4.9555 -4.9554 -4.9504 -4.9504 0.1001 0.1001 0.1087 0.1147 0.3591 0.3591 0.3676 0.3737 2.1202 2.1202 5.8707 5.8707 7.7219 7.7219 10.7128 10.7128 10.7142 10.7145 k = 0.0849 0.0685 0.0575 ( 2836 PWs) bands (ev): -25.5503 -25.5503 -23.8968 -23.8968 -18.1659 -18.1659 -18.1635 -18.1635 -9.2200 -9.2200 -8.9734 -8.9734 -8.9339 -8.9339 -7.2878 -7.2878 -5.6574 -5.6574 -4.9569 -4.9568 -4.9517 -4.9517 0.1007 0.1007 0.1093 0.1148 0.3553 0.3553 0.3643 0.3699 2.1182 2.1182 5.8924 5.8924 7.6655 7.6655 10.6905 10.6905 10.6918 10.6921 k = 0.0755 0.0609 0.0511 ( 2836 PWs) bands (ev): -25.5507 -25.5507 -23.8969 -23.8969 -18.1655 -18.1655 -18.1630 -18.1630 -9.2178 -9.2178 -8.9707 -8.9707 -8.9324 -8.9323 -7.2923 -7.2923 -5.6525 -5.6525 -4.9581 -4.9580 -4.9529 -4.9529 0.1012 0.1012 0.1098 0.1149 0.3520 0.3520 0.3614 0.3665 2.1164 2.1164 5.9132 5.9132 7.6134 7.6134 10.6704 10.6704 10.6717 10.6719 k = 0.0660 0.0533 0.0447 ( 2836 PWs) bands (ev): -25.5510 -25.5510 -23.8971 -23.8971 -18.1651 -18.1651 -18.1626 -18.1626 -9.2158 -9.2158 -8.9682 -8.9682 -8.9310 -8.9310 -7.2964 -7.2964 -5.6481 -5.6481 -4.9593 -4.9592 -4.9540 -4.9540 0.1015 0.1015 0.1103 0.1148 0.3490 0.3490 0.3589 0.3635 2.1148 2.1148 5.9328 5.9328 7.5660 7.5660 10.6526 10.6526 10.6539 10.6541 k = 0.0566 0.0457 0.0383 ( 2836 PWs) bands (ev): -25.5513 -25.5513 -23.8973 -23.8973 -18.1647 -18.1647 -18.1623 -18.1623 -9.2140 -9.2140 -8.9660 -8.9660 -8.9298 -8.9298 -7.2999 -7.2999 -5.6444 -5.6444 -4.9602 -4.9602 -4.9549 -4.9549 0.1018 0.1018 0.1107 0.1147 0.3465 0.3465 0.3568 0.3608 2.1133 2.1133 5.9509 5.9509 7.5238 7.5238 10.6372 10.6372 10.6384 10.6385 k = 0.0472 0.0381 0.0319 ( 2836 PWs) bands (ev): -25.5516 -25.5516 -23.8974 -23.8974 -18.1644 -18.1644 -18.1620 -18.1620 -9.2126 -9.2126 -8.9641 -8.9641 -8.9287 -8.9287 -7.3028 -7.3028 -5.6411 -5.6411 -4.9611 -4.9610 -4.9557 -4.9557 0.1021 0.1021 0.1111 0.1145 0.3444 0.3444 0.3551 0.3585 2.1121 2.1121 5.9672 5.9672 7.4871 7.4871 10.6240 10.6240 10.6252 10.6254 k = 0.0377 0.0305 0.0255 ( 2848 PWs) bands (ev): -25.5518 -25.5518 -23.8975 -23.8975 -18.1642 -18.1642 -18.1617 -18.1617 -9.2114 -9.2114 -8.9626 -8.9626 -8.9279 -8.9279 -7.3053 -7.3053 -5.6385 -5.6385 -4.9618 -4.9618 -4.9563 -4.9563 0.1022 0.1022 0.1115 0.1142 0.3427 0.3427 0.3539 0.3566 2.1111 2.1111 5.9812 5.9812 7.4564 7.4564 10.6133 10.6133 10.6144 10.6145 k = 0.0283 0.0228 0.0192 ( 2845 PWs) bands (ev): -25.5520 -25.5520 -23.8976 -23.8976 -18.1640 -18.1640 -18.1615 -18.1615 -9.2104 -9.2104 -8.9614 -8.9614 -8.9273 -8.9272 -7.3072 -7.3072 -5.6364 -5.6364 -4.9623 -4.9623 -4.9568 -4.9568 0.1024 0.1024 0.1119 0.1140 0.3414 0.3414 0.3530 0.3550 2.1103 2.1103 5.9925 5.9925 7.4321 7.4321 10.6049 10.6049 10.6060 10.6061 k = 0.0189 0.0152 0.0128 ( 2821 PWs) bands (ev): -25.5521 -25.5521 -23.8976 -23.8976 -18.1638 -18.1638 -18.1614 -18.1614 -9.2097 -9.2097 -8.9605 -8.9605 -8.9267 -8.9267 -7.3085 -7.3085 -5.6350 -5.6350 -4.9627 -4.9627 -4.9572 -4.9572 0.1025 0.1025 0.1123 0.1137 0.3405 0.3405 0.3524 0.3538 2.1098 2.1098 6.0009 6.0009 7.4144 7.4144 10.5989 10.5989 10.6000 10.6001 k = 0.0094 0.0076 0.0064 ( 2821 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1637 -18.1637 -18.1613 -18.1613 -9.2093 -9.2093 -8.9600 -8.9600 -8.9264 -8.9264 -7.3094 -7.3094 -5.6341 -5.6341 -4.9629 -4.9629 -4.9574 -4.9574 0.1025 0.1025 0.1127 0.1133 0.3399 0.3399 0.3523 0.3530 2.1095 2.1095 6.0061 6.0061 7.4037 7.4037 10.5953 10.5953 10.5964 10.5965 k = 0.0000 0.0000 0.0000 ( 2809 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1637 -18.1637 -18.1613 -18.1613 -9.2091 -9.2091 -8.9598 -8.9598 -8.9263 -8.9263 -7.3096 -7.3096 -5.6338 -5.6338 -4.9630 -4.9630 -4.9575 -4.9575 0.1026 0.1026 0.1130 0.1130 0.3397 0.3397 0.3525 0.3525 2.1094 2.1094 6.0078 6.0078 7.4001 7.4001 10.5941 10.5941 10.5953 10.5953 k = 0.0000 0.0000 0.0000 ( 2809 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1637 -18.1637 -18.1613 -18.1613 -9.2091 -9.2091 -8.9598 -8.9598 -8.9263 -8.9263 -7.3096 -7.3096 -5.6338 -5.6338 -4.9630 -4.9630 -4.9575 -4.9575 0.1026 0.1026 0.1130 0.1130 0.3397 0.3397 0.3525 0.3525 2.1094 2.1094 6.0078 6.0078 7.4001 7.4001 10.5941 10.5941 10.5953 10.5953 k = 0.0087-0.0019-0.0106 ( 2831 PWs) bands (ev): -25.5521 -25.5521 -23.8977 -23.8977 -18.1638 -18.1638 -18.1613 -18.1613 -9.2116 -9.2070 -8.9628 -8.9573 -8.9264 -8.9264 -7.3091 -7.3082 -5.6340 -5.6340 -4.9631 -4.9630 -4.9575 -4.9575 0.1022 0.1024 0.1128 0.1128 0.3394 0.3395 0.3522 0.3522 2.1087 2.1088 6.0079 6.0079 7.4024 7.4025 10.5943 10.5943 10.5963 10.5963 k = 0.0174-0.0037-0.0212 ( 2833 PWs) bands (ev): -25.5520 -25.5520 -23.8978 -23.8978 -18.1639 -18.1638 -18.1614 -18.1614 -9.2142 -9.2051 -8.9662 -8.9553 -8.9266 -8.9266 -7.3067 -7.3049 -5.6347 -5.6346 -4.9633 -4.9632 -4.9575 -4.9575 0.1014 0.1018 0.1123 0.1124 0.3387 0.3389 0.3514 0.3515 2.1068 2.1071 6.0080 6.0081 7.4096 7.4097 10.5937 10.5937 10.6004 10.6006 k = 0.0261-0.0056-0.0318 ( 2835 PWs) bands (ev): -25.5519 -25.5519 -23.8978 -23.8978 -18.1640 -18.1640 -18.1616 -18.1615 -9.2171 -9.2035 -8.9701 -8.9538 -8.9270 -8.9268 -7.3024 -7.2997 -5.6358 -5.6357 -4.9638 -4.9635 -4.9574 -4.9571 0.0999 0.1005 0.1116 0.1117 0.3374 0.3378 0.3504 0.3505 2.1038 2.1042 6.0083 6.0084 7.4215 7.4217 10.5926 10.5927 10.6075 10.6078 k = 0.0348-0.0075-0.0424 ( 2833 PWs) bands (ev): -25.5516 -25.5516 -23.8980 -23.8980 -18.1643 -18.1642 -18.1618 -18.1617 -9.2201 -9.2022 -8.9744 -8.9526 -8.9276 -8.9271 -7.2963 -7.2927 -5.6373 -5.6373 -4.9648 -4.9643 -4.9570 -4.9564 0.0975 0.0983 0.1108 0.1110 0.3355 0.3362 0.3491 0.3495 2.0997 2.1002 6.0087 6.0088 7.4381 7.4384 10.5912 10.5913 10.6175 10.6178 k = 0.0435-0.0094-0.0530 ( 2833 PWs) bands (ev): -25.5513 -25.5513 -23.8981 -23.8981 -18.1646 -18.1645 -18.1620 -18.1619 -9.2233 -9.2012 -8.9791 -8.9518 -8.9285 -8.9274 -7.2884 -7.2840 -5.6393 -5.6392 -4.9664 -4.9656 -4.9561 -4.9553 0.0939 0.0950 0.1100 0.1104 0.3331 0.3340 0.3480 0.3486 2.0945 2.0951 6.0093 6.0093 7.4593 7.4597 10.5896 10.5897 10.6301 10.6305 k = 0.0521-0.0112-0.0636 ( 2833 PWs) bands (ev): -25.5510 -25.5510 -23.8983 -23.8983 -18.1651 -18.1648 -18.1623 -18.1621 -9.2266 -9.2005 -8.9840 -8.9514 -8.9297 -8.9279 -7.2788 -7.2737 -5.6417 -5.6416 -4.9685 -4.9674 -4.9548 -4.9538 0.0888 0.0902 0.1094 0.1099 0.3304 0.3316 0.3469 0.3478 2.0882 2.0890 6.0098 6.0099 7.4850 7.4854 10.5878 10.5880 10.6453 10.6458 k = 0.0608-0.0131-0.0742 ( 2829 PWs) bands (ev): -25.5506 -25.5506 -23.8985 -23.8985 -18.1657 -18.1653 -18.1626 -18.1623 -9.2301 -9.2001 -8.9892 -8.9511 -8.9312 -8.9283 -7.2675 -7.2617 -5.6445 -5.6443 -4.9710 -4.9697 -4.9531 -4.9519 0.0823 0.0838 0.1090 0.1095 0.3276 0.3290 0.3461 0.3471 2.0810 2.0819 6.0105 6.0106 7.5151 7.5155 10.5861 10.5864 10.6630 10.6636 k = 0.0695-0.0150-0.0848 ( 2835 PWs) bands (ev): -25.5501 -25.5501 -23.8987 -23.8987 -18.1663 -18.1658 -18.1630 -18.1624 -9.2336 -9.2000 -8.9946 -8.9511 -8.9330 -8.9289 -7.2548 -7.2484 -5.6476 -5.6475 -4.9739 -4.9725 -4.9511 -4.9497 0.0741 0.0758 0.1086 0.1092 0.3251 0.3266 0.3453 0.3466 2.0730 2.0739 6.0112 6.0112 7.5493 7.5498 10.5846 10.5849 10.6830 10.6836 k = 0.0782-0.0169-0.0954 ( 2841 PWs) bands (ev): -25.5496 -25.5496 -23.8990 -23.8990 -18.1671 -18.1665 -18.1633 -18.1627 -9.2372 -9.2003 -9.0000 -8.9513 -8.9352 -8.9295 -7.2407 -7.2337 -5.6512 -5.6510 -4.9773 -4.9757 -4.9488 -4.9472 0.0642 0.0661 0.1083 0.1090 0.3231 0.3247 0.3446 0.3461 2.0641 2.0651 6.0118 6.0119 7.5875 7.5881 10.5833 10.5837 10.7052 10.7059 k = 0.0869-0.0187-0.1060 ( 2847 PWs) bands (ev): -25.5490 -25.5490 -23.8993 -23.8993 -18.1680 -18.1672 -18.1636 -18.1629 -9.2408 -9.2009 -9.0054 -8.9517 -8.9377 -8.9303 -7.2253 -7.2179 -5.6551 -5.6549 -4.9810 -4.9792 -4.9462 -4.9444 0.0525 0.0546 0.1080 0.1088 0.3218 0.3235 0.3440 0.3458 2.0545 2.0556 6.0125 6.0125 7.6296 7.6302 10.5825 10.5830 10.7293 10.7301 k = 0.0956-0.0206-0.1166 ( 2847 PWs) bands (ev): -25.5484 -25.5484 -23.8996 -23.8996 -18.1690 -18.1681 -18.1639 -18.1631 -9.2444 -9.2018 -9.0108 -8.9521 -8.9406 -8.9310 -7.2088 -7.2010 -5.6594 -5.6592 -4.9851 -4.9831 -4.9434 -4.9414 0.0393 0.0416 0.1076 0.1085 0.3214 0.3231 0.3436 0.3456 2.0443 2.0456 6.0131 6.0131 7.6753 7.6760 10.5823 10.5829 10.7552 10.7561 k = 0.1043-0.0225-0.1272 ( 2845 PWs) bands (ev): -25.5478 -25.5478 -23.8998 -23.8998 -18.1700 -18.1691 -18.1643 -18.1633 -9.2479 -9.2030 -9.0160 -8.9527 -8.9437 -8.9319 -7.1914 -7.1833 -5.6639 -5.6637 -4.9896 -4.9874 -4.9404 -4.9382 0.0245 0.0270 0.1073 0.1083 0.3217 0.3235 0.3432 0.3456 2.0336 2.0350 6.0136 6.0136 7.7244 7.7251 10.5829 10.5835 10.7826 10.7836 k = 0.1130-0.0244-0.1378 ( 2841 PWs) bands (ev): -25.5471 -25.5471 -23.9001 -23.9001 -18.1712 -18.1701 -18.1646 -18.1635 -9.2514 -9.2046 -9.0211 -8.9534 -8.9471 -8.9327 -7.1732 -7.1649 -5.6688 -5.6686 -4.9944 -4.9921 -4.9371 -4.9347 0.0085 0.0112 0.1068 0.1080 0.3226 0.3248 0.3431 0.3460 2.0226 2.0240 6.0139 6.0140 7.7766 7.7775 10.5843 10.5850 10.8114 10.8125 k = 0.1217-0.0262-0.1484 ( 2843 PWs) bands (ev): -25.5463 -25.5463 -23.9004 -23.9004 -18.1724 -18.1712 -18.1649 -18.1638 -9.2548 -9.2064 -9.0259 -8.9543 -8.9506 -8.9337 -7.1544 -7.1459 -5.6740 -5.6738 -4.9995 -4.9970 -4.9336 -4.9311 -0.0088 -0.0058 0.1063 0.1076 0.3240 0.3267 0.3434 0.3469 2.0112 2.0127 6.0141 6.0141 7.8318 7.8327 10.5866 10.5874 10.8413 10.8425 k = 0.1304-0.0281-0.1590 ( 2841 PWs) bands (ev): -25.5456 -25.5456 -23.9007 -23.9007 -18.1736 -18.1725 -18.1652 -18.1640 -9.2580 -9.2085 -9.0304 -8.9561 -8.9534 -8.9347 -7.1351 -7.1265 -5.6794 -5.6792 -5.0049 -5.0023 -4.9299 -4.9272 -0.0268 -0.0236 0.1057 0.1072 0.3254 0.3290 0.3445 0.3486 1.9997 2.0013 6.0141 6.0141 7.8896 7.8906 10.5900 10.5909 10.8720 10.8733 k = 0.1390-0.0300-0.1696 ( 2835 PWs) bands (ev): -25.5448 -25.5448 -23.9010 -23.9010 -18.1750 -18.1737 -18.1655 -18.1643 -9.2610 -9.2109 -9.0346 -8.9596 -8.9548 -8.9358 -7.1155 -7.1069 -5.6850 -5.6848 -5.0106 -5.0078 -4.9261 -4.9232 -0.0455 -0.0420 0.1049 0.1066 0.3266 0.3309 0.3467 0.3515 1.9881 1.9898 6.0138 6.0139 7.9499 7.9510 10.5946 10.5956 10.9034 10.9047 k = 0.1477-0.0319-0.1802 ( 2841 PWs) bands (ev): -25.5440 -25.5440 -23.9013 -23.9013 -18.1764 -18.1751 -18.1659 -18.1645 -9.2639 -9.2135 -9.0384 -8.9639 -8.9557 -8.9369 -7.0959 -7.0873 -5.6909 -5.6906 -5.0166 -5.0136 -4.9222 -4.9191 -0.0646 -0.0607 0.1040 0.1060 0.3274 0.3320 0.3506 0.3555 1.9766 1.9783 6.0132 6.0133 8.0124 8.0135 10.6004 10.6016 10.9350 10.9365 k = 0.1564-0.0337-0.1908 ( 2839 PWs) bands (ev): -25.5432 -25.5432 -23.9015 -23.9015 -18.1778 -18.1765 -18.1662 -18.1648 -9.2665 -9.2163 -9.0418 -8.9683 -8.9565 -8.9380 -7.0762 -7.0677 -5.6969 -5.6966 -5.0227 -5.0197 -4.9181 -4.9148 -0.0837 -0.0795 0.1030 0.1052 0.3277 0.3325 0.3559 0.3608 1.9652 1.9670 6.0123 6.0124 8.0767 8.0780 10.6075 10.6089 10.9667 10.9683 k = 0.1651-0.0356-0.2014 ( 2837 PWs) bands (ev): -25.5424 -25.5424 -23.9017 -23.9017 -18.1793 -18.1779 -18.1666 -18.1651 -9.2689 -9.2192 -9.0449 -8.9729 -8.9573 -8.9391 -7.0568 -7.0484 -5.7031 -5.7028 -5.0291 -5.0259 -4.9139 -4.9105 -0.1026 -0.0981 0.1019 0.1043 0.3277 0.3324 0.3624 0.3670 1.9540 1.9559 6.0110 6.0112 8.1427 8.1440 10.6161 10.6176 10.9982 10.9999 k = 0.1738-0.0375-0.2120 ( 2837 PWs) bands (ev): -25.5416 -25.5416 -23.9019 -23.9019 -18.1808 -18.1794 -18.1669 -18.1654 -9.2711 -9.2223 -9.0475 -8.9776 -8.9581 -8.9403 -7.0377 -7.0296 -5.7094 -5.7091 -5.0356 -5.0323 -4.9097 -4.9061 -0.1211 -0.1163 0.1005 0.1032 0.3273 0.3320 0.3698 0.3742 1.9433 1.9451 6.0094 6.0096 8.2100 8.2115 10.6261 10.6278 11.0292 11.0310 k = 0.1825-0.0394-0.2226 ( 2839 PWs) bands (ev): -25.5408 -25.5408 -23.9021 -23.9021 -18.1824 -18.1809 -18.1673 -18.1658 -9.2730 -9.2255 -9.0497 -8.9824 -8.9589 -8.9415 -7.0192 -7.0113 -5.7158 -5.7155 -5.0422 -5.0387 -4.9054 -4.9016 -0.1390 -0.1338 0.0990 0.1019 0.3269 0.3315 0.3779 0.3820 1.9329 1.9348 6.0073 6.0076 8.2784 8.2800 10.6377 10.6395 11.0594 11.0614 k = 0.1912-0.0412-0.2332 ( 2833 PWs) bands (ev): -25.5400 -25.5400 -23.9022 -23.9022 -18.1840 -18.1824 -18.1677 -18.1661 -9.2746 -9.2288 -9.0515 -8.9871 -8.9597 -8.9426 -7.0014 -6.9938 -5.7223 -5.7219 -5.0489 -5.0453 -4.9011 -4.8971 -0.1561 -0.1505 0.0973 0.1005 0.3263 0.3308 0.3866 0.3904 1.9232 1.9251 6.0048 6.0052 8.3475 8.3492 10.6509 10.6529 11.0885 11.0907 k = 0.1999-0.0431-0.2438 ( 2837 PWs) bands (ev): -25.5392 -25.5392 -23.9023 -23.9023 -18.1856 -18.1840 -18.1681 -18.1665 -9.2760 -9.2321 -9.0529 -8.9919 -8.9605 -8.9438 -6.9844 -6.9771 -5.7288 -5.7284 -5.0556 -5.0519 -4.8968 -4.8927 -0.1723 -0.1662 0.0954 0.0989 0.3256 0.3301 0.3957 0.3994 1.9140 1.9160 6.0019 6.0022 8.4172 8.4190 10.6657 10.6679 11.1163 11.1186 k = 0.2086-0.0450-0.2544 ( 2841 PWs) bands (ev): -25.5384 -25.5384 -23.9024 -23.9024 -18.1872 -18.1855 -18.1685 -18.1668 -9.2770 -9.2353 -9.0539 -8.9966 -8.9613 -8.9449 -6.9684 -6.9615 -5.7353 -5.7349 -5.0623 -5.0584 -4.8926 -4.8883 -0.1872 -0.1807 0.0933 0.0972 0.3248 0.3293 0.4052 0.4087 1.9055 1.9075 5.9984 5.9989 8.4870 8.4890 10.6822 10.6845 11.1424 11.1448 k = 0.2173-0.0469-0.2650 ( 2837 PWs) bands (ev): -25.5377 -25.5377 -23.9024 -23.9024 -18.1888 -18.1871 -18.1689 -18.1672 -9.2778 -9.2386 -9.0545 -9.0013 -8.9620 -8.9460 -6.9534 -6.9469 -5.7418 -5.7414 -5.0689 -5.0649 -4.8884 -4.8839 -0.2009 -0.1939 0.0910 0.0953 0.3241 0.3285 0.4150 0.4184 1.8978 1.8998 5.9945 5.9950 8.5568 8.5589 10.7005 10.7030 11.1665 11.1692 k = 0.2260-0.0487-0.2756 ( 2837 PWs) bands (ev): -25.5369 -25.5369 -23.9023 -23.9023 -18.1903 -18.1887 -18.1694 -18.1677 -9.2784 -9.2417 -9.0547 -9.0058 -8.9628 -8.9471 -6.9397 -6.9336 -5.7483 -5.7478 -5.0753 -5.0712 -4.8843 -4.8797 -0.2132 -0.2058 0.0885 0.0932 0.3233 0.3277 0.4251 0.4284 1.8910 1.8929 5.9901 5.9906 8.6262 8.6284 10.7205 10.7231 11.1884 11.1912 k = 0.2346-0.0506-0.2862 ( 2837 PWs) bands (ev): -25.5362 -25.5362 -23.9023 -23.9023 -18.1919 -18.1902 -18.1699 -18.1681 -9.2786 -9.2447 -9.0546 -9.0102 -8.9636 -8.9481 -6.9273 -6.9216 -5.7546 -5.7542 -5.0816 -5.0774 -4.8803 -4.8756 -0.2240 -0.2161 0.0859 0.0909 0.3225 0.3269 0.4354 0.4386 1.8850 1.8869 5.9852 5.9858 8.6949 8.6972 10.7422 10.7451 11.2077 11.2107 k = 0.2433-0.0525-0.2968 ( 2839 PWs) bands (ev): -25.5356 -25.5355 -23.9021 -23.9021 -18.1934 -18.1917 -18.1704 -18.1686 -9.2787 -9.2476 -9.0541 -9.0144 -8.9643 -8.9491 -6.9162 -6.9110 -5.7609 -5.7605 -5.0876 -5.0833 -4.8765 -4.8716 -0.2333 -0.2249 0.0831 0.0885 0.3217 0.3260 0.4459 0.4489 1.8799 1.8818 5.9798 5.9804 8.7626 8.7651 10.7657 10.7687 11.2242 11.2274 k = 0.2520-0.0544-0.3074 ( 2841 PWs) bands (ev): -25.5349 -25.5349 -23.9020 -23.9020 -18.1949 -18.1932 -18.1709 -18.1691 -9.2785 -9.2503 -9.0534 -9.0185 -8.9651 -8.9500 -6.9066 -6.9019 -5.7670 -5.7666 -5.0934 -5.0890 -4.8729 -4.8679 -0.2410 -0.2321 0.0801 0.0860 0.3209 0.3251 0.4564 0.4594 1.8757 1.8777 5.9738 5.9745 8.8291 8.8317 10.7909 10.7941 11.2377 11.2411 k = 0.2607-0.0562-0.3180 ( 2843 PWs) bands (ev): -25.5343 -25.5343 -23.9017 -23.9017 -18.1964 -18.1946 -18.1714 -18.1696 -9.2782 -9.2528 -9.0523 -9.0223 -8.9658 -8.9509 -6.8986 -6.8942 -5.7730 -5.7726 -5.0989 -5.0943 -4.8695 -4.8643 -0.2471 -0.2376 0.0771 0.0834 0.3201 0.3242 0.4670 0.4700 1.8726 1.8745 5.9674 5.9682 8.8941 8.8967 10.8179 10.8212 11.2478 11.2514 k = 0.2694-0.0581-0.3286 ( 2845 PWs) bands (ev): -25.5337 -25.5337 -23.9015 -23.9015 -18.1978 -18.1960 -18.1720 -18.1702 -9.2777 -9.2551 -9.0510 -9.0259 -8.9665 -8.9517 -6.8921 -6.8881 -5.7789 -5.7784 -5.1039 -5.0993 -4.8663 -4.8610 -0.2516 -0.2416 0.0739 0.0807 0.3192 0.3232 0.4777 0.4806 1.8704 1.8723 5.9606 5.9614 8.9572 8.9600 10.8464 10.8499 11.2545 11.2582 k = 0.2781-0.0600-0.3392 ( 2847 PWs) bands (ev): -25.5332 -25.5332 -23.9012 -23.9012 -18.1991 -18.1973 -18.1727 -18.1708 -9.2771 -9.2571 -9.0494 -9.0292 -8.9671 -8.9524 -6.8871 -6.8836 -5.7845 -5.7840 -5.1086 -5.1039 -4.8634 -4.8579 -0.2545 -0.2440 0.0707 0.0780 0.3183 0.3222 0.4884 0.4912 1.8692 1.8710 5.9533 5.9542 9.0183 9.0211 10.8764 10.8800 11.2575 11.2613 k = 0.2868-0.0619-0.3498 ( 2849 PWs) bands (ev): -25.5327 -25.5327 -23.9008 -23.9008 -18.2004 -18.1986 -18.1733 -18.1714 -9.2764 -9.2588 -9.0476 -9.0323 -8.9677 -8.9531 -6.8837 -6.8805 -5.7899 -5.7894 -5.1128 -5.1080 -4.8607 -4.8551 -0.2558 -0.2449 0.0675 0.0753 0.3174 0.3211 0.4990 0.5018 1.8689 1.8708 5.9456 5.9465 9.0770 9.0800 10.9077 10.9115 11.2568 11.2608 k = 0.2955-0.0637-0.3604 ( 2847 PWs) bands (ev): -25.5322 -25.5322 -23.9004 -23.9004 -18.2016 -18.1998 -18.1740 -18.1721 -9.2758 -9.2602 -9.0456 -9.0350 -8.9683 -8.9537 -6.8819 -6.8789 -5.7951 -5.7946 -5.1166 -5.1117 -4.8583 -4.8527 -0.2557 -0.2442 0.0643 0.0727 0.3164 0.3199 0.5096 0.5123 1.8697 1.8714 5.9375 5.9385 9.1333 9.1363 10.9401 10.9439 11.2524 11.2564 k = 0.3042-0.0656-0.3710 ( 2851 PWs) bands (ev): -25.5318 -25.5318 -23.9000 -23.9000 -18.2028 -18.2009 -18.1747 -18.1728 -9.2753 -9.2612 -9.0434 -9.0374 -8.9688 -8.9542 -6.8815 -6.8788 -5.8000 -5.7995 -5.1199 -5.1149 -4.8563 -4.8505 -0.2543 -0.2422 0.0612 0.0701 0.3152 0.3186 0.5200 0.5227 1.8713 1.8730 5.9291 5.9301 9.1868 9.1899 10.9733 10.9771 11.2443 11.2484 k = 0.3129-0.0675-0.3816 ( 2851 PWs) bands (ev): -25.5314 -25.5314 -23.8995 -23.8995 -18.2038 -18.2020 -18.1755 -18.1736 -9.2749 -9.2618 -9.0412 -9.0394 -8.9692 -8.9546 -6.8826 -6.8800 -5.8047 -5.8042 -5.1227 -5.1177 -4.8545 -4.8487 -0.2515 -0.2389 0.0582 0.0677 0.3140 0.3172 0.5303 0.5331 1.8738 1.8755 5.9204 5.9214 9.2375 9.2406 11.0067 11.0105 11.2327 11.2369 k = 0.3216-0.0694-0.3922 ( 2849 PWs) bands (ev): -25.5310 -25.5310 -23.8990 -23.8990 -18.2048 -18.2029 -18.1763 -18.1744 -9.2747 -9.2619 -9.0413 -9.0386 -8.9695 -8.9549 -6.8850 -6.8825 -5.8091 -5.8086 -5.1251 -5.1199 -4.8531 -4.8473 -0.2476 -0.2345 0.0554 0.0655 0.3126 0.3157 0.5405 0.5433 1.8772 1.8788 5.9114 5.9125 9.2852 9.2882 11.0400 11.0436 11.2179 11.2223 k = 0.3302-0.0712-0.4028 ( 2849 PWs) bands (ev): -25.5307 -25.5307 -23.8985 -23.8985 -18.2057 -18.2038 -18.1771 -18.1752 -9.2746 -9.2617 -9.0426 -9.0362 -8.9697 -8.9552 -6.8887 -6.8861 -5.8132 -5.8128 -5.1269 -5.1217 -4.8521 -4.8462 -0.2426 -0.2291 0.0528 0.0635 0.3110 0.3140 0.5505 0.5532 1.8813 1.8828 5.9023 5.9034 9.3298 9.3328 11.0721 11.0753 11.2006 11.2053 k = 0.3389-0.0731-0.4134 ( 2849 PWs) bands (ev): -25.5304 -25.5304 -23.8979 -23.8979 -18.2064 -18.2046 -18.1780 -18.1761 -9.2747 -9.2613 -9.0436 -9.0338 -8.9698 -8.9554 -6.8935 -6.8909 -5.8171 -5.8166 -5.1282 -5.1231 -4.8513 -4.8454 -0.2368 -0.2228 0.0506 0.0619 0.3092 0.3121 0.5603 0.5630 1.8861 1.8876 5.8930 5.8941 9.3712 9.3741 11.1011 11.1037 11.1822 11.1877 k = 0.3476-0.0750-0.4240 ( 2851 PWs) bands (ev): -25.5302 -25.5302 -23.8974 -23.8974 -18.2071 -18.2053 -18.1789 -18.1770 -9.2748 -9.2607 -9.0442 -9.0314 -8.9698 -8.9555 -6.8993 -6.8966 -5.8207 -5.8202 -5.1291 -5.1239 -4.8509 -4.8450 -0.2302 -0.2159 0.0488 0.0606 0.3073 0.3100 0.5699 0.5726 1.8915 1.8930 5.8836 5.8847 9.4094 9.4122 11.1200 11.1218 11.1696 11.1766 k = 0.3563-0.0769-0.4346 ( 2843 PWs) bands (ev): -25.5300 -25.5300 -23.8968 -23.8968 -18.2077 -18.2058 -18.1798 -18.1779 -9.2748 -9.2601 -9.0445 -9.0291 -8.9695 -8.9555 -6.9059 -6.9031 -5.8240 -5.8236 -5.1296 -5.1244 -4.8508 -4.8450 -0.2231 -0.2084 0.0475 0.0598 0.3051 0.3078 0.5792 0.5819 1.8975 1.8989 5.8742 5.8754 9.4443 9.4471 11.1140 11.1144 11.1787 11.1851 k = 0.3650-0.0787-0.4452 ( 2844 PWs) bands (ev): -25.5298 -25.5298 -23.8962 -23.8962 -18.2082 -18.2063 -18.1808 -18.1789 -9.2748 -9.2594 -9.0444 -9.0269 -8.9692 -8.9554 -6.9133 -6.9104 -5.8271 -5.8267 -5.1296 -5.1245 -4.8510 -4.8452 -0.2156 -0.2007 0.0467 0.0595 0.3027 0.3053 0.5882 0.5908 1.9039 1.9052 5.8649 5.8660 9.4761 9.4788 11.0916 11.0923 11.1990 11.2043 k = 0.3737-0.0806-0.4558 ( 2844 PWs) bands (ev): -25.5296 -25.5296 -23.8957 -23.8957 -18.2085 -18.2067 -18.1818 -18.1799 -9.2747 -9.2588 -9.0441 -9.0249 -8.9687 -8.9553 -6.9211 -6.9182 -5.8299 -5.8295 -5.1292 -5.1242 -4.8515 -4.8458 -0.2080 -0.1929 0.0466 0.0597 0.3000 0.3026 0.5969 0.5995 1.9106 1.9119 5.8557 5.8568 9.5048 9.5073 11.0649 11.0659 11.2191 11.2236 k = 0.3824-0.0825-0.4664 ( 2844 PWs) bands (ev): -25.5295 -25.5295 -23.8951 -23.8951 -18.2088 -18.2070 -18.1828 -18.1809 -9.2745 -9.2583 -9.0434 -9.0231 -8.9680 -8.9551 -6.9293 -6.9263 -5.8325 -5.8321 -5.1285 -5.1236 -4.8522 -4.8467 -0.2003 -0.1853 0.0472 0.0606 0.2971 0.2997 0.6053 0.6078 1.9176 1.9188 5.8467 5.8478 9.5304 9.5327 11.0367 11.0378 11.2363 11.2404 k = 0.3911-0.0844-0.4770 ( 2848 PWs) bands (ev): -25.5293 -25.5293 -23.8946 -23.8945 -18.2090 -18.2072 -18.1838 -18.1819 -9.2742 -9.2580 -9.0425 -9.0215 -8.9671 -8.9549 -6.9378 -6.9348 -5.8348 -5.8345 -5.1275 -5.1227 -4.8532 -4.8478 -0.1927 -0.1779 0.0486 0.0620 0.2940 0.2965 0.6133 0.6157 1.9247 1.9258 5.8380 5.8390 9.5531 9.5552 11.0082 11.0093 11.2503 11.2538 k = 0.3998-0.0862-0.4876 ( 2850 PWs) bands (ev): -25.5293 -25.5293 -23.8940 -23.8940 -18.2091 -18.2073 -18.1848 -18.1830 -9.2738 -9.2577 -9.0413 -9.0202 -8.9661 -8.9546 -6.9463 -6.9433 -5.8369 -5.8366 -5.1262 -5.1216 -4.8543 -4.8491 -0.1854 -0.1709 0.0507 0.0641 0.2906 0.2932 0.6208 0.6231 1.9318 1.9328 5.8296 5.8306 9.5729 9.5749 10.9799 10.9810 11.2609 11.2640 k = 0.4085-0.0881-0.4982 ( 2854 PWs) bands (ev): -25.5292 -25.5292 -23.8935 -23.8935 -18.2091 -18.2073 -18.1858 -18.1841 -9.2733 -9.2576 -9.0399 -9.0191 -8.9649 -8.9543 -6.9547 -6.9518 -5.8388 -5.8385 -5.1248 -5.1203 -4.8556 -4.8506 -0.1786 -0.1646 0.0536 0.0667 0.2871 0.2896 0.6279 0.6301 1.9389 1.9398 5.8216 5.8225 9.5901 9.5919 10.9525 10.9534 11.2686 11.2713 k = 0.4171-0.0900-0.5088 ( 2852 PWs) bands (ev): -25.5291 -25.5291 -23.8930 -23.8930 -18.2089 -18.2072 -18.1869 -18.1851 -9.2727 -9.2577 -9.0384 -9.0183 -8.9637 -8.9539 -6.9628 -6.9600 -5.8405 -5.8402 -5.1231 -5.1189 -4.8570 -4.8523 -0.1722 -0.1590 0.0572 0.0699 0.2834 0.2859 0.6346 0.6366 1.9457 1.9466 5.8140 5.8149 9.6049 9.6065 10.9264 10.9272 11.2738 11.2761 k = 0.4258-0.0919-0.5194 ( 2850 PWs) bands (ev): -25.5291 -25.5291 -23.8926 -23.8926 -18.2088 -18.2071 -18.1879 -18.1862 -9.2720 -9.2579 -9.0368 -9.0178 -8.9623 -8.9536 -6.9706 -6.9680 -5.8419 -5.8417 -5.1214 -5.1175 -4.8583 -4.8540 -0.1664 -0.1541 0.0615 0.0735 0.2795 0.2821 0.6407 0.6426 1.9522 1.9530 5.8071 5.8079 9.6173 9.6187 10.9019 10.9025 11.2770 11.2790 k = 0.5742 0.3118-0.1809 ( 2850 PWs) bands (ev): -25.5291 -25.5291 -23.8926 -23.8926 -18.2088 -18.2071 -18.1879 -18.1862 -9.2720 -9.2579 -9.0368 -9.0178 -8.9623 -8.9536 -6.9706 -6.9680 -5.8419 -5.8417 -5.1214 -5.1175 -4.8583 -4.8540 -0.1664 -0.1541 0.0615 0.0735 0.2795 0.2821 0.6407 0.6426 1.9522 1.9530 5.8071 5.8079 9.6173 9.6187 10.9019 10.9026 11.2770 11.2790 k = 0.5659 0.3220-0.1809 ( 2850 PWs) bands (ev): -25.5290 -25.5290 -23.8922 -23.8922 -18.2085 -18.2069 -18.1888 -18.1872 -9.2713 -9.2582 -9.0351 -9.0176 -8.9610 -8.9533 -6.9775 -6.9750 -5.8432 -5.8429 -5.1197 -5.1161 -4.8597 -4.8557 -0.1614 -0.1501 0.0660 0.0772 0.2759 0.2784 0.6460 0.6477 1.9580 1.9587 5.8010 5.8018 9.6272 9.6284 10.8805 10.8811 11.2787 11.2803 k = 0.5577 0.3322-0.1809 ( 2856 PWs) bands (ev): -25.5290 -25.5290 -23.8918 -23.8918 -18.2082 -18.2067 -18.1896 -18.1881 -9.2705 -9.2586 -9.0334 -9.0176 -8.9598 -8.9530 -6.9838 -6.9816 -5.8442 -5.8440 -5.1181 -5.1148 -4.8609 -4.8573 -0.1570 -0.1469 0.0708 0.0811 0.2723 0.2747 0.6507 0.6523 1.9634 1.9640 5.7955 5.7962 9.6353 9.6364 10.8611 10.8616 11.2794 11.2808 k = 0.5494 0.3424-0.1809 ( 2854 PWs) bands (ev): -25.5290 -25.5290 -23.8915 -23.8915 -18.2079 -18.2065 -18.1904 -18.1890 -9.2696 -9.2592 -9.0317 -9.0177 -8.9585 -8.9527 -6.9894 -6.9874 -5.8451 -5.8449 -5.1165 -5.1136 -4.8621 -4.8589 -0.1532 -0.1444 0.0757 0.0849 0.2688 0.2711 0.6549 0.6563 1.9682 1.9687 5.7907 5.7913 9.6420 9.6428 10.8440 10.8444 11.2794 11.2806 k = 0.5412 0.3526-0.1809 ( 2858 PWs) bands (ev): -25.5290 -25.5290 -23.8912 -23.8912 -18.2075 -18.2063 -18.1911 -18.1899 -9.2687 -9.2598 -9.0301 -9.0181 -8.9574 -8.9526 -6.9943 -6.9926 -5.8459 -5.8457 -5.1150 -5.1125 -4.8631 -4.8604 -0.1499 -0.1424 0.0805 0.0884 0.2656 0.2677 0.6585 0.6597 1.9724 1.9729 5.7865 5.7870 9.6473 9.6480 10.8293 10.8296 11.2791 11.2800 k = 0.5330 0.3628-0.1809 ( 2864 PWs) bands (ev): -25.5290 -25.5290 -23.8910 -23.8910 -18.2072 -18.2061 -18.1917 -18.1906 -9.2678 -9.2605 -9.0284 -9.0187 -8.9563 -8.9525 -6.9984 -6.9970 -5.8465 -5.8463 -5.1136 -5.1116 -4.8640 -4.8618 -0.1471 -0.1411 0.0850 0.0915 0.2628 0.2647 0.6616 0.6625 1.9760 1.9763 5.7830 5.7834 9.6514 9.6519 10.8171 10.8173 11.2786 11.2793 k = 0.5247 0.3730-0.1809 ( 2866 PWs) bands (ev): -25.5290 -25.5290 -23.8908 -23.8908 -18.2068 -18.2060 -18.1922 -18.1913 -9.2669 -9.2613 -9.0268 -9.0195 -8.9553 -8.9525 -7.0015 -7.0005 -5.8469 -5.8468 -5.1125 -5.1109 -4.8646 -4.8629 -0.1448 -0.1402 0.0890 0.0940 0.2606 0.2620 0.6640 0.6647 1.9788 1.9790 5.7803 5.7806 9.6544 9.6548 10.8075 10.8077 11.2781 11.2786 k = 0.5165 0.3832-0.1809 ( 2866 PWs) bands (ev): -25.5290 -25.5290 -23.8907 -23.8907 -18.2065 -18.2059 -18.1925 -18.1919 -9.2659 -9.2622 -9.0253 -9.0203 -8.9545 -8.9526 -7.0038 -7.0031 -5.8472 -5.8472 -5.1116 -5.1105 -4.8650 -4.8638 -0.1429 -0.1399 0.0923 0.0957 0.2589 0.2599 0.6657 0.6662 1.9808 1.9810 5.7784 5.7786 9.6565 9.6567 10.8006 10.8007 11.2776 11.2780 k = 0.5082 0.3934-0.1809 ( 2870 PWs) bands (ev): -25.5290 -25.5290 -23.8906 -23.8906 -18.2062 -18.2059 -18.1926 -18.1923 -9.2649 -9.2631 -9.0239 -9.0214 -8.9538 -8.9529 -7.0051 -7.0047 -5.8474 -5.8474 -5.1109 -5.1104 -4.8651 -4.8645 -0.1415 -0.1400 0.0947 0.0964 0.2580 0.2585 0.6668 0.6671 1.9821 1.9822 5.7772 5.7773 9.6577 9.6579 10.7965 10.7965 11.2774 11.2776 k = 0.5000 0.4036-0.1809 ( 2878 PWs) bands (ev): -25.5290 -25.5290 -23.8906 -23.8906 -18.2060 -18.2060 -18.1925 -18.1925 -9.2640 -9.2640 -9.0226 -9.0226 -8.9533 -8.9533 -7.0054 -7.0054 -5.8475 -5.8475 -5.1105 -5.1105 -4.8650 -4.8650 -0.1406 -0.1406 0.0961 0.0961 0.2578 0.2578 0.6673 0.6673 1.9825 1.9825 5.7769 5.7769 9.6582 9.6582 10.7951 10.7951 11.2774 11.2774 k = 0.5000 0.4036-0.1809 ( 2878 PWs) bands (ev): -25.5290 -25.5290 -23.8906 -23.8906 -18.2060 -18.2060 -18.1925 -18.1925 -9.2640 -9.2640 -9.0226 -9.0226 -8.9533 -8.9533 -7.0054 -7.0054 -5.8475 -5.8475 -5.1105 -5.1105 -4.8650 -4.8650 -0.1406 -0.1406 0.0961 0.0961 0.2578 0.2578 0.6673 0.6673 1.9825 1.9825 5.7769 5.7769 9.6582 9.6582 10.7951 10.7951 11.2774 11.2774 k = 0.5029 0.4059-0.1679 ( 2876 PWs) bands (ev): -25.5290 -25.5290 -23.8906 -23.8906 -18.2060 -18.2060 -18.1925 -18.1925 -9.2646 -9.2637 -9.0231 -9.0223 -8.9537 -8.9534 -7.0054 -7.0051 -5.8478 -5.8477 -5.1103 -5.1101 -4.8650 -4.8650 -0.1409 -0.1405 0.0959 0.0960 0.2587 0.2589 0.6672 0.6673 1.9828 1.9829 5.7763 5.7764 9.6592 9.6593 10.7963 10.7965 11.2758 11.2760 k = 0.5057 0.4082-0.1549 ( 2864 PWs) bands (ev): -25.5289 -25.5289 -23.8905 -23.8905 -18.2059 -18.2059 -18.1926 -18.1926 -9.2654 -9.2635 -9.0239 -9.0222 -8.9545 -8.9539 -7.0051 -7.0045 -5.8486 -5.8483 -5.1096 -5.1091 -4.8650 -4.8650 -0.1416 -0.1408 0.0956 0.0956 0.2616 0.2621 0.6672 0.6674 1.9837 1.9839 5.7748 5.7750 9.6625 9.6625 10.8001 10.8005 11.2715 11.2718 k = 0.5086 0.4105-0.1419 ( 2861 PWs) bands (ev): -25.5289 -25.5289 -23.8905 -23.8905 -18.2058 -18.2058 -18.1927 -18.1927 -9.2665 -9.2637 -9.0250 -9.0224 -8.9558 -8.9548 -7.0046 -7.0037 -5.8499 -5.8494 -5.1082 -5.1075 -4.8651 -4.8651 -0.1425 -0.1414 0.0950 0.0951 0.2664 0.2671 0.6671 0.6675 1.9851 1.9854 5.7723 5.7726 9.6678 9.6679 10.8063 10.8069 11.2646 11.2649 k = 0.5114 0.4128-0.1288 ( 2861 PWs) bands (ev): -25.5288 -25.5288 -23.8904 -23.8904 -18.2057 -18.2057 -18.1928 -18.1928 -9.2678 -9.2641 -9.0263 -9.0229 -8.9575 -8.9562 -7.0038 -7.0026 -5.8516 -5.8510 -5.1063 -5.1054 -4.8652 -4.8652 -0.1436 -0.1421 0.0942 0.0943 0.2730 0.2739 0.6670 0.6675 1.9871 1.9876 5.7688 5.7692 9.6752 9.6753 10.8148 10.8156 11.2554 11.2559 k = 0.5143 0.4152-0.1158 ( 2859 PWs) bands (ev): -25.5288 -25.5288 -23.8903 -23.8903 -18.2055 -18.2055 -18.1930 -18.1930 -9.2693 -9.2648 -9.0278 -9.0235 -8.9595 -8.9580 -7.0027 -7.0012 -5.8539 -5.8531 -5.1039 -5.1027 -4.8653 -4.8653 -0.1447 -0.1430 0.0931 0.0933 0.2814 0.2824 0.6669 0.6675 1.9897 1.9903 5.7643 5.7648 9.6846 9.6847 10.8252 10.8263 11.2444 11.2451 k = 0.5171 0.4175-0.1028 ( 2857 PWs) bands (ev): -25.5287 -25.5287 -23.8902 -23.8902 -18.2052 -18.2052 -18.1932 -18.1932 -9.2711 -9.2657 -9.0297 -9.0245 -8.9619 -8.9602 -7.0014 -6.9996 -5.8565 -5.8556 -5.1009 -5.0994 -4.8655 -4.8655 -0.1459 -0.1438 0.0919 0.0920 0.2913 0.2925 0.6668 0.6675 1.9929 1.9936 5.7590 5.7595 9.6960 9.6961 10.8374 10.8387 11.2324 11.2333 k = 0.5200 0.4198-0.0898 ( 2857 PWs) bands (ev): -25.5286 -25.5286 -23.8900 -23.8900 -18.2050 -18.2050 -18.1934 -18.1934 -9.2731 -9.2669 -9.0318 -9.0257 -8.9645 -8.9628 -6.9999 -6.9978 -5.8596 -5.8584 -5.0973 -5.0957 -4.8657 -4.8657 -0.1469 -0.1446 0.0904 0.0906 0.3025 0.3039 0.6667 0.6675 1.9967 1.9974 5.7527 5.7534 9.7092 9.7093 10.8506 10.8522 11.2201 11.2214 k = 0.5228 0.4221-0.0768 ( 2856 PWs) bands (ev): -25.5285 -25.5284 -23.8899 -23.8899 -18.2047 -18.2047 -18.1936 -18.1936 -9.2754 -9.2684 -9.0342 -9.0271 -8.9674 -8.9656 -6.9982 -6.9959 -5.8630 -5.8617 -5.0933 -5.0915 -4.8660 -4.8659 -0.1476 -0.1451 0.0888 0.0890 0.3150 0.3165 0.6665 0.6674 2.0009 2.0017 5.7456 5.7463 9.7240 9.7242 10.8641 10.8661 11.2087 11.2103 k = 0.5257 0.4244-0.0637 ( 2854 PWs) bands (ev): -25.5283 -25.5283 -23.8897 -23.8897 -18.2043 -18.2043 -18.1939 -18.1939 -9.2779 -9.2701 -9.0369 -9.0288 -8.9704 -8.9686 -6.9964 -6.9938 -5.8668 -5.8653 -5.0889 -5.0868 -4.8662 -4.8662 -0.1480 -0.1452 0.0870 0.0873 0.3285 0.3301 0.6664 0.6674 2.0057 2.0066 5.7377 5.7385 9.7405 9.7407 10.8769 10.8793 11.1996 11.2015 k = 0.5285 0.4267-0.0507 ( 2854 PWs) bands (ev): -25.5282 -25.5282 -23.8895 -23.8895 -18.2040 -18.2040 -18.1942 -18.1942 -9.2806 -9.2720 -9.0399 -9.0308 -8.9736 -8.9718 -6.9944 -6.9916 -5.8709 -5.8693 -5.0840 -5.0817 -4.8665 -4.8665 -0.1480 -0.1450 0.0851 0.0854 0.3429 0.3446 0.6661 0.6672 2.0110 2.0119 5.7290 5.7299 9.7583 9.7585 10.8878 10.8906 11.1942 11.1966 k = 0.5314 0.4290-0.0377 ( 2858 PWs) bands (ev): -25.5281 -25.5281 -23.8893 -23.8893 -18.2036 -18.2036 -18.1945 -18.1945 -9.2835 -9.2742 -9.0431 -9.0330 -8.9768 -8.9752 -6.9924 -6.9893 -5.8753 -5.8735 -5.0786 -5.0762 -4.8668 -4.8668 -0.1474 -0.1442 0.0830 0.0833 0.3580 0.3598 0.6659 0.6671 2.0167 2.0177 5.7196 5.7206 9.7773 9.7775 10.8955 10.8987 11.1942 11.1970 k = 0.5342 0.4313-0.0247 ( 2857 PWs) bands (ev): -25.5279 -25.5279 -23.8890 -23.8890 -18.2031 -18.2031 -18.1948 -18.1948 -9.2866 -9.2767 -9.0466 -9.0355 -8.9800 -8.9786 -6.9903 -6.9870 -5.8800 -5.8780 -5.0729 -5.0703 -4.8672 -4.8672 -0.1462 -0.1429 0.0808 0.0811 0.3736 0.3755 0.6656 0.6669 2.0228 2.0239 5.7096 5.7107 9.7972 9.7974 10.8991 10.9026 11.2010 11.2040 k = 0.5371 0.4336-0.0117 ( 2857 PWs) bands (ev): -25.5277 -25.5277 -23.8888 -23.8888 -18.2027 -18.2027 -18.1952 -18.1952 -9.2898 -9.2794 -9.0503 -9.0383 -8.9832 -8.9820 -6.9882 -6.9847 -5.8848 -5.8827 -5.0669 -5.0641 -4.8676 -4.8676 -0.1444 -0.1409 0.0784 0.0789 0.3897 0.3916 0.6653 0.6666 2.0294 2.0305 5.6991 5.7001 9.8177 9.8180 10.8984 10.9020 11.2150 11.2182 k = 0.5399 0.4359 0.0014 ( 2861 PWs) bands (ev): -25.5276 -25.5276 -23.8885 -23.8885 -18.2022 -18.2022 -18.1955 -18.1955 -9.2933 -9.2823 -9.0542 -9.0413 -8.9864 -8.9854 -6.9861 -6.9824 -5.8899 -5.8876 -5.0605 -5.0575 -4.8680 -4.8680 -0.1420 -0.1383 0.0761 0.0765 0.4060 0.4079 0.6649 0.6663 2.0363 2.0375 5.6879 5.6890 9.8385 9.8389 10.8939 10.8976 11.2359 11.2391 k = 0.5428 0.4382 0.0144 ( 2862 PWs) bands (ev): -25.5274 -25.5274 -23.8883 -23.8883 -18.2017 -18.2017 -18.1958 -18.1958 -9.2969 -9.2855 -9.0583 -9.0446 -8.9894 -8.9887 -6.9841 -6.9802 -5.8950 -5.8926 -5.0539 -5.0508 -4.8685 -4.8685 -0.1388 -0.1351 0.0736 0.0741 0.4224 0.4244 0.6644 0.6659 2.0435 2.0448 5.6763 5.6775 9.8594 9.8597 10.8869 10.8904 11.2626 11.2658 k = 0.5456 0.4405 0.0274 ( 2860 PWs) bands (ev): -25.5273 -25.5273 -23.8880 -23.8880 -18.2013 -18.2013 -18.1962 -18.1962 -9.3007 -9.2889 -9.0624 -9.0481 -8.9924 -8.9919 -6.9822 -6.9781 -5.9003 -5.8977 -5.0470 -5.0437 -4.8690 -4.8689 -0.1350 -0.1311 0.0711 0.0717 0.4389 0.4409 0.6639 0.6654 2.0511 2.0524 5.6643 5.6655 9.8798 9.8802 10.8785 10.8820 11.2941 11.2973 k = 0.5485 0.4428 0.0404 ( 2863 PWs) bands (ev): -25.5271 -25.5271 -23.8877 -23.8877 -18.2008 -18.2008 -18.1964 -18.1964 -9.3045 -9.2925 -9.0667 -9.0518 -8.9952 -8.9949 -6.9803 -6.9762 -5.9056 -5.9028 -5.0399 -5.0365 -4.8695 -4.8695 -0.1304 -0.1265 0.0686 0.0692 0.4552 0.4572 0.6632 0.6648 2.0589 2.0602 5.6520 5.6532 9.8994 9.8998 10.8700 10.8734 11.3291 11.3322 k = 0.5513 0.4451 0.0534 ( 2862 PWs) bands (ev): -25.5270 -25.5270 -23.8875 -23.8875 -18.2003 -18.2003 -18.1967 -18.1967 -9.3085 -9.2962 -9.0710 -9.0557 -8.9979 -8.9978 -6.9786 -6.9744 -5.9109 -5.9080 -5.0327 -5.0292 -4.8700 -4.8700 -0.1252 -0.1212 0.0661 0.0667 0.4713 0.4733 0.6626 0.6642 2.0669 2.0683 5.6394 5.6407 9.9177 9.9182 10.8624 10.8657 11.3668 11.3698 k = 0.5542 0.4474 0.0665 ( 2866 PWs) bands (ev): -25.5268 -25.5268 -23.8872 -23.8872 -18.1999 -18.1999 -18.1969 -18.1969 -9.3126 -9.3001 -9.0753 -9.0596 -9.0005 -9.0005 -6.9771 -6.9728 -5.9162 -5.9132 -5.0253 -5.0217 -4.8706 -4.8706 -0.1194 -0.1153 0.0636 0.0643 0.4871 0.4891 0.6618 0.6635 2.0752 2.0765 5.6266 5.6279 9.9344 9.9349 10.8565 10.8597 11.4061 11.4091 k = 0.5570 0.4497 0.0795 ( 2865 PWs) bands (ev): -25.5267 -25.5267 -23.8869 -23.8869 -18.1995 -18.1995 -18.1970 -18.1970 -9.3166 -9.3041 -9.0795 -9.0637 -9.0030 -9.0030 -6.9758 -6.9714 -5.9213 -5.9183 -5.0178 -5.0142 -4.8712 -4.8712 -0.1129 -0.1088 0.0612 0.0619 0.5025 0.5045 0.6609 0.6627 2.0835 2.0848 5.6137 5.6150 9.9491 9.9496 10.8528 10.8558 11.4463 11.4494 k = 0.5599 0.4520 0.0925 ( 2868 PWs) bands (ev): -25.5265 -25.5265 -23.8866 -23.8866 -18.1992 -18.1992 -18.1969 -18.1969 -9.3207 -9.3083 -9.0836 -9.0678 -9.0054 -9.0053 -6.9748 -6.9702 -5.9264 -5.9232 -5.0103 -5.0066 -4.8719 -4.8719 -0.1059 -0.1018 0.0588 0.0596 0.5174 0.5194 0.6600 0.6618 2.0919 2.0933 5.6007 5.6020 9.9615 9.9620 10.8516 10.8546 11.4868 11.4899 k = 0.5628 0.4543 0.1055 ( 2866 PWs) bands (ev): -25.5264 -25.5264 -23.8863 -23.8863 -18.1991 -18.1991 -18.1967 -18.1967 -9.3248 -9.3125 -9.0875 -9.0718 -9.0076 -9.0075 -6.9739 -6.9694 -5.9313 -5.9281 -5.0027 -4.9990 -4.8726 -4.8726 -0.0984 -0.0943 0.0565 0.0573 0.5318 0.5337 0.6590 0.6608 2.1005 2.1018 5.5877 5.5891 9.9713 9.9718 10.8531 10.8561 11.5268 11.5299 k = 0.5656 0.4566 0.1185 ( 2866 PWs) bands (ev): -25.5263 -25.5263 -23.8861 -23.8861 -18.1991 -18.1991 -18.1963 -18.1963 -9.3288 -9.3167 -9.0913 -9.0758 -9.0097 -9.0095 -6.9733 -6.9688 -5.9361 -5.9328 -4.9951 -4.9914 -4.8733 -4.8733 -0.0904 -0.0863 0.0543 0.0552 0.5455 0.5474 0.6579 0.6597 2.1090 2.1102 5.5748 5.5762 9.9785 9.9790 10.8572 10.8601 11.5656 11.5687 k = 0.5685 0.4589 0.1316 ( 2858 PWs) bands (ev): -25.5262 -25.5262 -23.8858 -23.8858 -18.1992 -18.1992 -18.1959 -18.1959 -9.3328 -9.3209 -9.0949 -9.0797 -9.0116 -9.0114 -6.9730 -6.9685 -5.9406 -5.9373 -4.9876 -4.9839 -4.8740 -4.8740 -0.0821 -0.0781 0.0522 0.0532 0.5585 0.5604 0.6567 0.6585 2.1175 2.1187 5.5621 5.5634 9.9830 9.9835 10.8636 10.8665 11.6027 11.6059 k = 0.5713 0.4612 0.1446 ( 2857 PWs) bands (ev): -25.5261 -25.5261 -23.8856 -23.8855 -18.1992 -18.1992 -18.1954 -18.1954 -9.3366 -9.3251 -9.0983 -9.0835 -9.0134 -9.0132 -6.9730 -6.9685 -5.9448 -5.9415 -4.9802 -4.9765 -4.8748 -4.8748 -0.0734 -0.0695 0.0502 0.0513 0.5708 0.5726 0.6554 0.6572 2.1259 2.1271 5.5495 5.5508 9.9850 9.9855 10.8717 10.8745 11.6376 11.6408 k = 0.5742 0.4635 0.1576 ( 2859 PWs) bands (ev): -25.5261 -25.5261 -23.8853 -23.8853 -18.1992 -18.1992 -18.1949 -18.1949 -9.3403 -9.3292 -9.1014 -9.0871 -9.0150 -9.0149 -6.9732 -6.9688 -5.9487 -5.9455 -4.9729 -4.9693 -4.8756 -4.8756 -0.0646 -0.0607 0.0484 0.0496 0.5822 0.5840 0.6539 0.6558 2.1341 2.1353 5.5372 5.5385 9.9847 9.9852 10.8808 10.8836 11.6700 11.6732 k = 0.5742 0.4635 0.1576 ( 2859 PWs) bands (ev): -25.5261 -25.5261 -23.8853 -23.8853 -18.1992 -18.1992 -18.1949 -18.1949 -9.3403 -9.3292 -9.1014 -9.0871 -9.0150 -9.0149 -6.9732 -6.9688 -5.9487 -5.9455 -4.9729 -4.9693 -4.8756 -4.8756 -0.0646 -0.0607 0.0484 0.0496 0.5822 0.5840 0.6539 0.6558 2.1341 2.1353 5.5372 5.5385 9.9847 9.9852 10.8808 10.8836 11.6700 11.6732 k = 0.5692 0.4595 0.1697 ( 2850 PWs) bands (ev): -25.5260 -25.5260 -23.8849 -23.8849 -18.1988 -18.1988 -18.1947 -18.1947 -9.3450 -9.3341 -9.1053 -9.0915 -9.0173 -9.0171 -6.9749 -6.9706 -5.9538 -5.9506 -4.9634 -4.9599 -4.8765 -4.8765 -0.0528 -0.0490 0.0478 0.0489 0.5927 0.5944 0.6566 0.6583 2.1459 2.1470 5.5202 5.5214 9.9839 9.9844 10.8951 10.8978 11.6991 11.7025 k = 0.5643 0.4555 0.1817 ( 2848 PWs) bands (ev): -25.5259 -25.5259 -23.8846 -23.8846 -18.1984 -18.1984 -18.1946 -18.1946 -9.3494 -9.3390 -9.1091 -9.0958 -9.0194 -9.0194 -6.9766 -6.9724 -5.9587 -5.9555 -4.9541 -4.9508 -4.8774 -4.8774 -0.0414 -0.0377 0.0472 0.0483 0.6028 0.6044 0.6590 0.6606 2.1574 2.1584 5.5037 5.5049 9.9814 9.9818 10.9091 10.9118 11.7282 11.7316 k = 0.5593 0.4515 0.1938 ( 2842 PWs) bands (ev): -25.5259 -25.5259 -23.8842 -23.8842 -18.1980 -18.1980 -18.1944 -18.1944 -9.3537 -9.3438 -9.1125 -9.0999 -9.0215 -9.0215 -6.9781 -6.9741 -5.9632 -5.9601 -4.9451 -4.9420 -4.8784 -4.8783 -0.0304 -0.0269 0.0469 0.0479 0.6123 0.6139 0.6612 0.6628 2.1683 2.1693 5.4879 5.4890 9.9773 9.9777 10.9229 10.9255 11.7566 11.7600 k = 0.5544 0.4475 0.2058 ( 2840 PWs) bands (ev): -25.5258 -25.5258 -23.8839 -23.8839 -18.1976 -18.1976 -18.1942 -18.1942 -9.3578 -9.3484 -9.1158 -9.1038 -9.0236 -9.0235 -6.9796 -6.9757 -5.9674 -5.9645 -4.9365 -4.9335 -4.8792 -4.8792 -0.0201 -0.0167 0.0466 0.0476 0.6214 0.6229 0.6633 0.6647 2.1788 2.1797 5.4729 5.4740 9.9720 9.9724 10.9364 10.9390 11.7841 11.7875 k = 0.5494 0.4436 0.2179 ( 2840 PWs) bands (ev): -25.5258 -25.5258 -23.8837 -23.8837 -18.1972 -18.1972 -18.1941 -18.1941 -9.3616 -9.3528 -9.1187 -9.1075 -9.0255 -9.0254 -6.9810 -6.9773 -5.9713 -5.9685 -4.9283 -4.9255 -4.8801 -4.8801 -0.0105 -0.0072 0.0465 0.0474 0.6299 0.6313 0.6651 0.6664 2.1886 2.1894 5.4589 5.4598 9.9660 9.9663 10.9496 10.9520 11.8103 11.8137 k = 0.5445 0.4396 0.2300 ( 2844 PWs) bands (ev): -25.5258 -25.5258 -23.8834 -23.8834 -18.1968 -18.1968 -18.1939 -18.1939 -9.3651 -9.3570 -9.1214 -9.1110 -9.0272 -9.0272 -6.9822 -6.9788 -5.9748 -5.9722 -4.9207 -4.9181 -4.8808 -4.8808 -0.0016 0.0014 0.0466 0.0475 0.6378 0.6391 0.6668 0.6680 2.1977 2.1985 5.4458 5.4466 9.9594 9.9597 10.9621 10.9644 11.8350 11.8382 k = 0.5396 0.4356 0.2420 ( 2844 PWs) bands (ev): -25.5257 -25.5257 -23.8832 -23.8832 -18.1965 -18.1965 -18.1937 -18.1937 -9.3683 -9.3609 -9.1237 -9.1143 -9.0289 -9.0289 -6.9833 -6.9801 -5.9780 -5.9756 -4.9136 -4.9113 -4.8816 -4.8816 0.0063 0.0091 0.0469 0.0477 0.6450 0.6462 0.6683 0.6694 2.2061 2.2068 5.4338 5.4346 9.9526 9.9529 10.9740 10.9761 11.8579 11.8609 k = 0.5346 0.4316 0.2541 ( 2848 PWs) bands (ev): -25.5257 -25.5257 -23.8830 -23.8830 -18.1962 -18.1962 -18.1936 -18.1936 -9.3711 -9.3645 -9.1257 -9.1173 -9.0304 -9.0303 -6.9843 -6.9814 -5.9808 -5.9787 -4.9072 -4.9051 -4.8822 -4.8822 0.0132 0.0157 0.0474 0.0481 0.6515 0.6526 0.6697 0.6706 2.2137 2.2142 5.4230 5.4237 9.9460 9.9462 10.9849 10.9868 11.8788 11.8815 k = 0.5297 0.4276 0.2661 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8828 -23.8828 -18.1959 -18.1959 -18.1934 -18.1934 -9.3736 -9.3678 -9.1274 -9.1200 -9.0317 -9.0317 -6.9851 -6.9826 -5.9832 -5.9813 -4.9015 -4.8997 -4.8828 -4.8828 0.0191 0.0212 0.0482 0.0488 0.6573 0.6582 0.6708 0.6716 2.2203 2.2208 5.4135 5.4141 9.9397 9.9399 10.9948 10.9965 11.8974 11.8999 k = 0.5247 0.4236 0.2782 ( 2854 PWs) bands (ev): -25.5257 -25.5257 -23.8827 -23.8826 -18.1957 -18.1957 -18.1932 -18.1932 -9.3756 -9.3707 -9.1287 -9.1225 -9.0328 -9.0328 -6.9857 -6.9836 -5.9853 -5.9837 -4.8965 -4.8950 -4.8833 -4.8833 0.0238 0.0255 0.0493 0.0497 0.6623 0.6631 0.6718 0.6725 2.2261 2.2265 5.4053 5.4058 9.9340 9.9342 11.0035 11.0049 11.9137 11.9159 k = 0.5198 0.4196 0.2903 ( 2856 PWs) bands (ev): -25.5257 -25.5257 -23.8825 -23.8825 -18.1955 -18.1955 -18.1931 -18.1931 -9.3772 -9.3732 -9.1297 -9.1246 -9.0337 -9.0337 -6.9863 -6.9845 -5.9869 -5.9856 -4.8924 -4.8912 -4.8837 -4.8837 0.0273 0.0287 0.0506 0.0508 0.6664 0.6670 0.6727 0.6732 2.2309 2.2312 5.3985 5.3989 9.9290 9.9292 11.0108 11.0119 11.9274 11.9292 k = 0.5148 0.4156 0.3023 ( 2860 PWs) bands (ev): -25.5257 -25.5257 -23.8824 -23.8824 -18.1954 -18.1954 -18.1930 -18.1930 -9.3783 -9.3753 -9.1303 -9.1265 -9.0344 -9.0344 -6.9866 -6.9853 -5.9881 -5.9872 -4.8891 -4.8882 -4.8841 -4.8841 0.0299 0.0308 0.0519 0.0520 0.6696 0.6701 0.6733 0.6737 2.2347 2.2349 5.3932 5.3935 9.9251 9.9252 11.0166 11.0175 11.9383 11.9396 k = 0.5099 0.4116 0.3144 ( 2858 PWs) bands (ev): -25.5257 -25.5257 -23.8824 -23.8824 -18.1953 -18.1953 -18.1929 -18.1929 -9.3790 -9.3770 -9.1305 -9.1280 -9.0350 -9.0350 -6.9868 -6.9859 -5.9890 -5.9883 -4.8867 -4.8861 -4.8843 -4.8843 0.0315 0.0321 0.0531 0.0531 0.6719 0.6722 0.6740 0.6742 2.2374 2.2376 5.3894 5.3896 9.9221 9.9222 11.0209 11.0215 11.9463 11.9471 k = 0.5049 0.4076 0.3265 ( 2858 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3792 -9.3782 -9.1304 -9.1291 -9.0353 -9.0353 -6.9868 -6.9864 -5.9894 -5.9891 -4.8852 -4.8849 -4.8845 -4.8844 0.0325 0.0327 0.0538 0.0538 0.6732 0.6732 0.6746 0.6746 2.2390 2.2391 5.3871 5.3872 9.9203 9.9204 11.0235 11.0238 11.9508 11.9510 k = 0.5000 0.4036 0.3385 ( 2868 PWs) bands (ev): -25.5257 -25.5257 -23.8823 -23.8823 -18.1952 -18.1952 -18.1928 -18.1928 -9.3790 -9.3790 -9.1300 -9.1300 -9.0354 -9.0354 -6.9867 -6.9867 -5.9895 -5.9895 -4.8846 -4.8846 -4.8844 -4.8844 0.0329 0.0329 0.0541 0.0541 0.6735 0.6735 0.6748 0.6748 2.2396 2.2396 5.3864 5.3864 9.9198 9.9198 11.0245 11.0245 11.9517 11.9521 k = 0.5000-0.1079-0.0905 ( 2836 PWs) bands (ev): -25.5340 -25.5340 -23.9044 -23.9044 -18.2000 -18.2000 -18.1590 -18.1590 -9.3090 -9.3090 -9.0489 -9.0489 -8.9455 -8.9455 -6.8343 -6.8343 -5.7865 -5.7865 -5.0594 -5.0594 -4.8846 -4.8846 -0.2402 -0.2402 0.0352 0.0352 0.3172 0.3172 0.4811 0.4811 1.8577 1.8577 5.9428 5.9428 9.2049 9.2049 10.2393 10.2393 11.3186 11.3186 k = 0.5037-0.0978-0.0820 ( 2833 PWs) bands (ev): -25.5340 -25.5340 -23.9043 -23.9043 -18.2000 -18.2000 -18.1590 -18.1590 -9.3092 -9.3087 -9.0492 -9.0486 -8.9455 -8.9455 -6.8346 -6.8345 -5.7867 -5.7867 -5.0595 -5.0593 -4.8846 -4.8846 -0.2400 -0.2398 0.0351 0.0354 0.3174 0.3178 0.4811 0.4812 1.8580 1.8581 5.9422 5.9423 9.2054 9.2057 10.2403 10.2405 11.3198 11.3198 k = 0.5074-0.0877-0.0735 ( 2838 PWs) bands (ev): -25.5339 -25.5339 -23.9043 -23.9043 -18.2001 -18.2001 -18.1592 -18.1592 -9.3094 -9.3084 -9.0495 -9.0484 -8.9457 -8.9457 -6.8354 -6.8351 -5.7872 -5.7872 -5.0596 -5.0591 -4.8846 -4.8845 -0.2392 -0.2388 0.0350 0.0357 0.3182 0.3189 0.4811 0.4813 1.8590 1.8591 5.9406 5.9408 9.2074 9.2078 10.2436 10.2441 11.3233 11.3234 k = 0.5111-0.0776-0.0651 ( 2839 PWs) bands (ev): -25.5339 -25.5339 -23.9041 -23.9041 -18.2001 -18.2001 -18.1594 -18.1594 -9.3096 -9.3082 -9.0498 -9.0483 -8.9460 -8.9459 -6.8366 -6.8363 -5.7881 -5.7880 -5.0596 -5.0589 -4.8845 -4.8845 -0.2378 -0.2372 0.0351 0.0360 0.3196 0.3207 0.4812 0.4814 1.8606 1.8608 5.9380 5.9382 9.2106 9.2113 10.2492 10.2499 11.3292 11.3292 k = 0.5148-0.0675-0.0566 ( 2841 PWs) bands (ev): -25.5338 -25.5338 -23.9039 -23.9039 -18.2002 -18.2002 -18.1597 -18.1597 -9.3097 -9.3079 -9.0502 -9.0482 -8.9464 -8.9463 -6.8384 -6.8379 -5.7892 -5.7892 -5.0595 -5.0586 -4.8844 -4.8844 -0.2358 -0.2351 0.0352 0.0364 0.3217 0.3231 0.4813 0.4816 1.8628 1.8631 5.9343 5.9347 9.2153 9.2162 10.2570 10.2579 11.3374 11.3375 k = 0.5185-0.0574-0.0481 ( 2843 PWs) bands (ev): -25.5337 -25.5337 -23.9037 -23.9037 -18.2004 -18.2004 -18.1601 -18.1601 -9.3098 -9.3076 -9.0506 -9.0481 -8.9470 -8.9468 -6.8405 -6.8400 -5.7908 -5.7907 -5.0594 -5.0583 -4.8843 -4.8842 -0.2333 -0.2324 0.0354 0.0369 0.3244 0.3262 0.4815 0.4819 1.8657 1.8661 5.9297 5.9302 9.2213 9.2224 10.2670 10.2681 11.3479 11.3480 k = 0.5222-0.0473-0.0397 ( 2844 PWs) bands (ev): -25.5336 -25.5336 -23.9034 -23.9034 -18.2005 -18.2005 -18.1605 -18.1605 -9.3099 -9.3073 -9.0510 -9.0481 -8.9476 -8.9475 -6.8431 -6.8425 -5.7926 -5.7925 -5.0592 -5.0579 -4.8841 -4.8841 -0.2303 -0.2292 0.0356 0.0374 0.3278 0.3300 0.4818 0.4823 1.8692 1.8697 5.9241 5.9247 9.2287 9.2299 10.2792 10.2805 11.3607 11.3609 k = 0.5260-0.0372-0.0312 ( 2847 PWs) bands (ev): -25.5335 -25.5335 -23.9031 -23.9031 -18.2007 -18.2007 -18.1611 -18.1611 -9.3100 -9.3070 -9.0514 -9.0482 -8.9483 -8.9482 -6.8461 -6.8454 -5.7948 -5.7947 -5.0589 -5.0574 -4.8839 -4.8839 -0.2268 -0.2255 0.0359 0.0380 0.3319 0.3343 0.4822 0.4828 1.8733 1.8738 5.9176 5.9183 9.2375 9.2389 10.2934 10.2949 11.3759 11.3761 k = 0.5297-0.0271-0.0228 ( 2848 PWs) bands (ev): -25.5334 -25.5334 -23.9028 -23.9028 -18.2009 -18.2009 -18.1617 -18.1617 -9.3100 -9.3067 -9.0519 -9.0484 -8.9492 -8.9490 -6.8495 -6.8487 -5.7974 -5.7972 -5.0585 -5.0568 -4.8837 -4.8837 -0.2229 -0.2214 0.0362 0.0385 0.3366 0.3394 0.4827 0.4834 1.8780 1.8786 5.9103 5.9111 9.2476 9.2492 10.3097 10.3113 11.3934 11.3936 k = 0.5334-0.0170-0.0143 ( 2848 PWs) bands (ev): -25.5332 -25.5332 -23.9024 -23.9024 -18.2011 -18.2011 -18.1624 -18.1624 -9.3100 -9.3065 -9.0523 -9.0486 -8.9501 -8.9500 -6.8532 -6.8524 -5.8002 -5.8000 -5.0580 -5.0561 -4.8835 -4.8834 -0.2186 -0.2170 0.0366 0.0390 0.3421 0.3451 0.4834 0.4842 1.8832 1.8839 5.9022 5.9030 9.2592 9.2609 10.3279 10.3297 11.4132 11.4134 k = 0.5371-0.0070-0.0058 ( 2850 PWs) bands (ev): -25.5330 -25.5330 -23.9019 -23.9019 -18.2014 -18.2014 -18.1632 -18.1631 -9.3100 -9.3063 -9.0528 -9.0490 -8.9512 -8.9511 -6.8573 -6.8564 -5.8034 -5.8032 -5.0574 -5.0553 -4.8833 -4.8832 -0.2140 -0.2122 0.0369 0.0395 0.3482 0.3514 0.4844 0.4852 1.8889 1.8897 5.8933 5.8942 9.2721 9.2740 10.3479 10.3499 11.4353 11.4355 k = 0.5408 0.0031 0.0026 ( 2850 PWs) bands (ev): -25.5328 -25.5328 -23.9014 -23.9014 -18.2016 -18.2016 -18.1640 -18.1640 -9.3099 -9.3061 -9.0533 -9.0494 -8.9524 -8.9522 -6.8616 -6.8607 -5.8069 -5.8066 -5.0567 -5.0544 -4.8830 -4.8829 -0.2091 -0.2071 0.0372 0.0400 0.3549 0.3584 0.4855 0.4865 1.8952 1.8959 5.8836 5.8846 9.2864 9.2885 10.3696 10.3717 11.4596 11.4598 k = 0.5445 0.0132 0.0111 ( 2852 PWs) bands (ev): -25.5326 -25.5326 -23.9009 -23.9009 -18.2019 -18.2019 -18.1649 -18.1649 -9.3099 -9.3060 -9.0539 -9.0500 -8.9537 -8.9535 -6.8661 -6.8652 -5.8107 -5.8104 -5.0558 -5.0534 -4.8827 -4.8826 -0.2040 -0.2018 0.0375 0.0405 0.3623 0.3660 0.4869 0.4880 1.9018 1.9027 5.8734 5.8744 9.3022 9.3043 10.3929 10.3952 11.4862 11.4864 k = 0.5482 0.0233 0.0196 ( 2854 PWs) bands (ev): -25.5324 -25.5324 -23.9004 -23.9004 -18.2021 -18.2021 -18.1658 -18.1658 -9.3099 -9.3060 -9.0545 -9.0506 -8.9551 -8.9550 -6.8708 -6.8700 -5.8148 -5.8145 -5.0547 -5.0522 -4.8824 -4.8823 -0.1987 -0.1964 0.0378 0.0408 0.3704 0.3742 0.4886 0.4897 1.9089 1.9098 5.8625 5.8636 9.3194 9.3216 10.4176 10.4200 11.5150 11.5153 k = 0.5519 0.0334 0.0280 ( 2860 PWs) bands (ev): -25.5322 -25.5322 -23.8998 -23.8998 -18.2024 -18.2024 -18.1668 -18.1668 -9.3098 -9.3061 -9.0551 -9.0514 -8.9566 -8.9565 -6.8757 -6.8749 -5.8192 -5.8188 -5.0535 -5.0508 -4.8820 -4.8819 -0.1933 -0.1908 0.0380 0.0412 0.3790 0.3829 0.4906 0.4918 1.9164 1.9174 5.8511 5.8523 9.3379 9.3403 10.4436 10.4461 11.5460 11.5463 k = 0.5556 0.0435 0.0365 ( 2858 PWs) bands (ev): -25.5319 -25.5319 -23.8992 -23.8992 -18.2027 -18.2026 -18.1679 -18.1679 -9.3098 -9.3062 -9.0557 -9.0523 -8.9582 -8.9582 -6.8808 -6.8800 -5.8238 -5.8234 -5.0521 -5.0493 -4.8817 -4.8816 -0.1878 -0.1852 0.0382 0.0414 0.3883 0.3923 0.4929 0.4941 1.9243 1.9253 5.8393 5.8405 9.3579 9.3603 10.4707 10.4733 11.5791 11.5795 k = 0.5593 0.0536 0.0449 ( 2861 PWs) bands (ev): -25.5317 -25.5317 -23.8986 -23.8986 -18.2029 -18.2029 -18.1690 -18.1690 -9.3098 -9.3064 -9.0564 -9.0534 -8.9600 -8.9599 -6.8858 -6.8852 -5.8287 -5.8282 -5.0506 -5.0477 -4.8813 -4.8812 -0.1823 -0.1796 0.0384 0.0416 0.3980 0.4021 0.4955 0.4968 1.9324 1.9335 5.8270 5.8283 9.3793 9.3817 10.4987 10.5013 11.6144 11.6148 k = 0.5630 0.0637 0.0534 ( 2867 PWs) bands (ev): -25.5314 -25.5314 -23.8979 -23.8979 -18.2032 -18.2031 -18.1701 -18.1701 -9.3098 -9.3067 -9.0572 -9.0545 -8.9619 -8.9619 -6.8910 -6.8904 -5.8338 -5.8332 -5.0488 -5.0458 -4.8809 -4.8808 -0.1768 -0.1739 0.0385 0.0418 0.4083 0.4125 0.4985 0.4998 1.9409 1.9420 5.8144 5.8158 9.4020 9.4045 10.5274 10.5300 11.6517 11.6522 k = 0.5667 0.0738 0.0619 ( 2865 PWs) bands (ev): -25.5311 -25.5311 -23.8973 -23.8972 -18.2034 -18.2034 -18.1713 -18.1713 -9.3098 -9.3071 -9.0580 -9.0558 -8.9639 -8.9639 -6.8961 -6.8957 -5.8391 -5.8385 -5.0469 -5.0438 -4.8805 -4.8804 -0.1713 -0.1684 0.0386 0.0419 0.4191 0.4232 0.5017 0.5031 1.9495 1.9507 5.8015 5.8029 9.4261 9.4286 10.5564 10.5591 11.6911 11.6916 k = 0.5705 0.0839 0.0703 ( 2868 PWs) bands (ev): -25.5308 -25.5308 -23.8966 -23.8966 -18.2036 -18.2036 -18.1725 -18.1725 -9.3099 -9.3076 -9.0588 -9.0572 -8.9660 -8.9660 -6.9012 -6.9009 -5.8446 -5.8438 -5.0448 -5.0416 -4.8801 -4.8800 -0.1659 -0.1629 0.0387 0.0420 0.4302 0.4344 0.5053 0.5067 1.9584 1.9596 5.7884 5.7898 9.4515 9.4540 10.5856 10.5884 11.7325 11.7330 k = 0.5742 0.0940 0.0788 ( 2861 PWs) bands (ev): -25.5305 -25.5305 -23.8959 -23.8959 -18.2038 -18.2037 -18.1738 -18.1738 -9.3099 -9.3082 -9.0596 -9.0587 -8.9682 -8.9682 -6.9062 -6.9061 -5.8502 -5.8494 -5.0425 -5.0393 -4.8797 -4.8796 -0.1606 -0.1574 0.0388 0.0420 0.4418 0.4459 0.5092 0.5106 1.9674 1.9687 5.7751 5.7766 9.4782 9.4807 10.6147 10.6174 11.7758 11.7763 k = 0.5779 0.1040 0.0873 ( 2860 PWs) bands (ev): -25.5302 -25.5302 -23.8952 -23.8952 -18.2039 -18.2039 -18.1750 -18.1750 -9.3101 -9.3089 -9.0605 -9.0603 -8.9705 -8.9705 -6.9112 -6.9111 -5.8559 -5.8550 -5.0401 -5.0368 -4.8793 -4.8792 -0.1554 -0.1521 0.0388 0.0420 0.4536 0.4577 0.5133 0.5148 1.9766 1.9779 5.7617 5.7632 9.5062 9.5086 10.6432 10.6460 11.8208 11.8214 k = 0.5816 0.1141 0.0957 ( 2860 PWs) bands (ev): -25.5299 -25.5299 -23.8945 -23.8945 -18.2040 -18.2040 -18.1763 -18.1763 -9.3103 -9.3097 -9.0620 -9.0615 -8.9730 -8.9729 -6.9162 -6.9158 -5.8617 -5.8607 -5.0375 -5.0341 -4.8788 -4.8788 -0.1503 -0.1469 0.0389 0.0420 0.4657 0.4698 0.5176 0.5192 1.9859 1.9872 5.7483 5.7498 9.5352 9.5376 10.6709 10.6737 11.8675 11.8682 k = 0.5853 0.1242 0.1042 ( 2856 PWs) bands (ev): -25.5296 -25.5296 -23.8938 -23.8938 -18.2041 -18.2041 -18.1776 -18.1776 -9.3107 -9.3105 -9.0638 -9.0625 -8.9755 -8.9755 -6.9210 -6.9204 -5.8676 -5.8664 -5.0348 -5.0313 -4.8784 -4.8783 -0.1453 -0.1419 0.0390 0.0420 0.4779 0.4819 0.5222 0.5237 1.9952 1.9965 5.7348 5.7363 9.5653 9.5676 10.6974 10.7001 11.9156 11.9164 k = 0.5890 0.1343 0.1126 ( 2854 PWs) bands (ev): -25.5293 -25.5293 -23.8932 -23.8932 -18.2042 -18.2042 -18.1788 -18.1788 -9.3117 -9.3109 -9.0658 -9.0636 -8.9781 -8.9781 -6.9257 -6.9248 -5.8735 -5.8722 -5.0319 -5.0284 -4.8780 -4.8779 -0.1404 -0.1369 0.0391 0.0420 0.4903 0.4943 0.5269 0.5284 2.0045 2.0059 5.7213 5.7229 9.5963 9.5986 10.7224 10.7250 11.9208 11.9220 k = 0.5927 0.1444 0.1211 ( 2856 PWs) bands (ev): -25.5290 -25.5290 -23.8925 -23.8925 -18.2042 -18.2042 -18.1801 -18.1801 -9.3129 -9.3113 -9.0678 -9.0647 -8.9808 -8.9807 -6.9302 -6.9291 -5.8794 -5.8780 -5.0289 -5.0253 -4.8776 -4.8776 -0.1356 -0.1320 0.0392 0.0421 0.5027 0.5066 0.5317 0.5332 2.0138 2.0152 5.7079 5.7095 9.6281 9.6303 10.7453 10.7480 11.8875 11.8885 k = 0.5964 0.1545 0.1296 ( 2856 PWs) bands (ev): -25.5287 -25.5287 -23.8918 -23.8918 -18.2042 -18.2042 -18.1814 -18.1814 -9.3142 -9.3118 -9.0699 -9.0659 -8.9835 -8.9835 -6.9345 -6.9331 -5.8853 -5.8837 -5.0257 -5.0221 -4.8773 -4.8772 -0.1309 -0.1273 0.0393 0.0421 0.5151 0.5189 0.5365 0.5381 2.0231 2.0245 5.6946 5.6962 9.6605 9.6626 10.7660 10.7686 11.8548 11.8557 k = 0.6001 0.1646 0.1380 ( 2854 PWs) bands (ev): -25.5285 -25.5285 -23.8912 -23.8912 -18.2041 -18.2041 -18.1826 -18.1826 -9.3156 -9.3124 -9.0721 -9.0671 -8.9862 -8.9862 -6.9385 -6.9368 -5.8911 -5.8894 -5.0224 -5.0188 -4.8769 -4.8768 -0.1262 -0.1226 0.0395 0.0422 0.5275 0.5311 0.5414 0.5429 2.0323 2.0337 5.6814 5.6830 9.6933 9.6953 10.7841 10.7867 11.8240 11.8248 k = 0.6038 0.1747 0.1465 ( 2856 PWs) bands (ev): -25.5282 -25.5282 -23.8906 -23.8906 -18.2040 -18.2040 -18.1838 -18.1838 -9.3171 -9.3131 -9.0744 -9.0683 -8.9890 -8.9890 -6.9424 -6.9404 -5.8968 -5.8949 -5.0190 -5.0153 -4.8765 -4.8765 -0.1216 -0.1179 0.0398 0.0424 0.5397 0.5430 0.5464 0.5477 2.0414 2.0428 5.6685 5.6700 9.7262 9.7281 10.7995 10.8021 11.7957 11.7965 k = 0.6075 0.1848 0.1550 ( 2854 PWs) bands (ev): -25.5279 -25.5279 -23.8900 -23.8900 -18.2038 -18.2038 -18.1850 -18.1850 -9.3188 -9.3139 -9.0767 -9.0697 -8.9918 -8.9917 -6.9460 -6.9437 -5.9024 -5.9004 -5.0155 -5.0118 -4.8762 -4.8762 -0.1170 -0.1133 0.0401 0.0426 0.5504 0.5511 0.5530 0.5555 2.0503 2.0518 5.6557 5.6573 9.7589 9.7606 10.8121 10.8146 11.7706 11.7715 k = 0.6112 0.1949 0.1634 ( 2852 PWs) bands (ev): -25.5276 -25.5276 -23.8894 -23.8894 -18.2036 -18.2036 -18.1862 -18.1862 -9.3205 -9.3148 -9.0790 -9.0710 -8.9945 -8.9944 -6.9493 -6.9468 -5.9079 -5.9056 -5.0119 -5.0082 -4.8759 -4.8759 -0.1125 -0.1087 0.0405 0.0429 0.5551 0.5567 0.5637 0.5670 2.0591 2.0606 5.6432 5.6447 9.7910 9.7926 10.8220 10.8245 11.7490 11.7500 k = 0.6149 0.2050 0.1719 ( 2850 PWs) bands (ev): -25.5274 -25.5274 -23.8888 -23.8888 -18.2034 -18.2034 -18.1873 -18.1873 -9.3223 -9.3158 -9.0814 -9.0725 -8.9972 -8.9971 -6.9525 -6.9497 -5.9132 -5.9108 -5.0082 -5.0045 -4.8757 -4.8756 -0.1079 -0.1041 0.0409 0.0432 0.5594 0.5610 0.5750 0.5783 2.0678 2.0692 5.6310 5.6325 9.8221 9.8237 10.8296 10.8321 11.7308 11.7320 k = 0.6187 0.2150 0.1804 ( 2852 PWs) bands (ev): -25.5272 -25.5272 -23.8883 -23.8883 -18.2031 -18.2031 -18.1884 -18.1884 -9.3242 -9.3169 -9.0838 -9.0740 -8.9998 -8.9997 -6.9554 -6.9523 -5.9182 -5.9157 -5.0045 -5.0007 -4.8755 -4.8754 -0.1033 -0.0995 0.0415 0.0436 0.5634 0.5650 0.5861 0.5892 2.0762 2.0776 5.6190 5.6206 9.8518 9.8532 10.8352 10.8378 11.7158 11.7172 k = 0.6224 0.2251 0.1888 ( 2850 PWs) bands (ev): -25.5270 -25.5270 -23.8878 -23.8878 -18.2027 -18.2027 -18.1894 -18.1894 -9.3261 -9.3181 -9.0862 -9.0755 -9.0023 -9.0021 -6.9581 -6.9548 -5.9231 -5.9204 -5.0007 -4.9969 -4.8753 -4.8752 -0.0987 -0.0949 0.0420 0.0441 0.5672 0.5688 0.5966 0.5996 2.0844 2.0858 5.6075 5.6089 9.8796 9.8809 10.8396 10.8422 11.7037 11.7053 k = 0.6261 0.2352 0.1973 ( 2853 PWs) bands (ev): -25.5268 -25.5268 -23.8874 -23.8874 -18.2023 -18.2023 -18.1904 -18.1904 -9.3281 -9.3194 -9.0886 -9.0771 -9.0046 -9.0045 -6.9607 -6.9571 -5.9277 -5.9249 -4.9968 -4.9930 -4.8752 -4.8751 -0.0940 -0.0902 0.0427 0.0446 0.5705 0.5722 0.6067 0.6096 2.0923 2.0937 5.5962 5.5977 9.9049 9.9061 10.8435 10.8461 11.6941 11.6959 k = 0.6298 0.2453 0.2057 ( 2855 PWs) bands (ev): -25.5266 -25.5266 -23.8869 -23.8869 -18.2019 -18.2019 -18.1914 -18.1913 -9.3302 -9.3209 -9.0910 -9.0787 -9.0068 -9.0067 -6.9630 -6.9593 -5.9320 -5.9291 -4.9929 -4.9891 -4.8751 -4.8750 -0.0893 -0.0854 0.0435 0.0452 0.5735 0.5752 0.6163 0.6190 2.1000 2.1014 5.5853 5.5868 9.9273 9.9284 10.8475 10.8501 11.6864 11.6885 k = 0.6335 0.2554 0.2142 ( 2859 PWs) bands (ev): -25.5264 -25.5264 -23.8865 -23.8865 -18.2014 -18.2014 -18.1922 -18.1922 -9.3323 -9.3224 -9.0933 -9.0804 -9.0089 -9.0087 -6.9652 -6.9613 -5.9360 -5.9330 -4.9889 -4.9851 -4.8751 -4.8750 -0.0845 -0.0806 0.0443 0.0460 0.5761 0.5778 0.6252 0.6277 2.1074 2.1088 5.5748 5.5762 9.9464 9.9473 10.8522 10.8549 11.6805 11.6828 k = 0.6372 0.2655 0.2227 ( 2859 PWs) bands (ev): -25.5263 -25.5263 -23.8862 -23.8862 -18.2009 -18.2009 -18.1930 -18.1930 -9.3343 -9.3240 -9.0955 -9.0821 -9.0107 -9.0105 -6.9673 -6.9632 -5.9397 -5.9366 -4.9849 -4.9812 -4.8751 -4.8751 -0.0796 -0.0758 0.0452 0.0467 0.5783 0.5800 0.6335 0.6359 2.1146 2.1159 5.5648 5.5662 9.9617 9.9625 10.8580 10.8607 11.6759 11.6785 k = 0.6409 0.2756 0.2311 ( 2855 PWs) bands (ev): -25.5262 -25.5262 -23.8859 -23.8858 -18.2004 -18.2004 -18.1937 -18.1937 -9.3364 -9.3257 -9.0976 -9.0838 -9.0124 -9.0122 -6.9694 -6.9651 -5.9431 -5.9399 -4.9809 -4.9772 -4.8752 -4.8752 -0.0747 -0.0708 0.0462 0.0476 0.5801 0.5818 0.6411 0.6433 2.1214 2.1227 5.5552 5.5565 9.9732 9.9739 10.8649 10.8676 11.6725 11.6754 k = 0.6446 0.2857 0.2396 ( 2852 PWs) bands (ev): -25.5261 -25.5261 -23.8856 -23.8856 -18.1998 -18.1998 -18.1943 -18.1943 -9.3384 -9.3274 -9.0995 -9.0854 -9.0138 -9.0136 -6.9713 -6.9670 -5.9461 -5.9429 -4.9769 -4.9732 -4.8753 -4.8753 -0.0697 -0.0658 0.0473 0.0486 0.5814 0.5831 0.6479 0.6499 2.1279 2.1292 5.5460 5.5473 9.9808 9.9814 10.8728 10.8755 11.6705 11.6735 k = 0.6483 0.2958 0.2481 ( 2859 PWs) bands (ev): -25.5261 -25.5261 -23.8853 -23.8853 -18.1992 -18.1992 -18.1949 -18.1949 -9.3403 -9.3292 -9.1014 -9.0871 -9.0150 -9.0149 -6.9732 -6.9688 -5.9487 -5.9455 -4.9729 -4.9693 -4.8756 -4.8756 -0.0646 -0.0607 0.0484 0.0496 0.5822 0.5840 0.6539 0.6558 2.1341 2.1353 5.5372 5.5385 9.9847 9.9852 10.8808 10.8836 11.6700 11.6732 Writing output data file KNO3.save init_run : 3.35s CPU 12.06s WALL ( 1 calls) electrons : 404.13s CPU 409.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.83s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 404.11s CPU 408.79s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.98s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.14s CPU 0.63s WALL ( 1 calls) newd : 0.29s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.09s WALL ( 298 calls) cegterg : 387.21s CPU 390.00s WALL ( 899 calls) Called by sum_band: Called by *egterg: h_psi : 139.03s CPU 146.20s WALL ( 16861 calls) s_psi : 10.68s CPU 11.68s WALL ( 16861 calls) g_psi : 0.31s CPU 0.41s WALL ( 15664 calls) cdiaghg : 179.57s CPU 176.28s WALL ( 15962 calls) cegterg:over : 31.73s CPU 28.12s WALL ( 15664 calls) cegterg:upda : 3.19s CPU 6.49s WALL ( 15664 calls) cegterg:last : 3.24s CPU 4.07s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 111.94s CPU 119.38s WALL ( 16861 calls) h_psi:vnl : 27.01s CPU 26.32s WALL ( 16861 calls) add_vuspsi : 5.60s CPU 9.17s WALL ( 16861 calls) General routines calbec : 21.36s CPU 17.05s WALL ( 16861 calls) fft : 0.38s CPU 1.36s WALL ( 19 calls) ffts : 0.52s CPU 0.55s WALL ( 4 calls) fftw : 108.53s CPU 113.44s WALL ( 1010952 calls) interpolate : 0.55s CPU 0.61s WALL ( 4 calls) davcio : 0.03s CPU 0.72s WALL ( 596 calls) Parallel routines fft_scatter : 81.11s CPU 81.67s WALL ( 1010975 calls) PWSCF : 7m21.84s CPU 8m23.29s WALL This run was terminated on: 0:25: 3 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=