Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:50:51 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./Al4C3.save/ 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 80 40 12 1675 588 99 Max 81 41 13 1677 603 101 Sum 2589 1297 401 53641 19095 3197 bravais-lattice index = 14 lattice parameter (alat) = 16.1005 a.u. unit-cell volume = 537.9606 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.100465 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.923612 celldm(5)= 0.923612 celldm(6)= 0.923612 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.923612 0.383328 0.000000 ) a(3) = ( 0.923612 0.184053 0.336252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.409454 -1.427933 ) b(2) = ( 0.000000 2.608730 -1.427933 ) b(3) = ( 0.000000 0.000000 2.973964 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 348 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0090909 -0.0219041 -0.0129812), wk = 0.0028736 k( 3) = ( 0.0181818 -0.0438083 -0.0259624), wk = 0.0028736 k( 4) = ( 0.0272727 -0.0657124 -0.0389436), wk = 0.0028736 k( 5) = ( 0.0363636 -0.0876165 -0.0519248), wk = 0.0028736 k( 6) = ( 0.0454546 -0.1095207 -0.0649061), wk = 0.0028736 k( 7) = ( 0.0545455 -0.1314248 -0.0778873), wk = 0.0028736 k( 8) = ( 0.0636364 -0.1533289 -0.0908685), wk = 0.0028736 k( 9) = ( 0.0727273 -0.1752330 -0.1038497), wk = 0.0028736 k( 10) = ( 0.0818182 -0.1971372 -0.1168309), wk = 0.0028736 k( 11) = ( 0.0909091 -0.2190413 -0.1298121), wk = 0.0028736 k( 12) = ( 0.1000000 -0.2409454 -0.1427933), wk = 0.0028736 k( 13) = ( 0.1090909 -0.2628496 -0.1557745), wk = 0.0028736 k( 14) = ( 0.1181818 -0.2847537 -0.1687557), wk = 0.0028736 k( 15) = ( 0.1272727 -0.3066578 -0.1817370), wk = 0.0028736 k( 16) = ( 0.1363636 -0.3285620 -0.1947182), wk = 0.0028736 k( 17) = ( 0.1454545 -0.3504661 -0.2076994), wk = 0.0028736 k( 18) = ( 0.1545455 -0.3723702 -0.2206806), wk = 0.0028736 k( 19) = ( 0.1636364 -0.3942744 -0.2336618), wk = 0.0028736 k( 20) = ( 0.1727273 -0.4161785 -0.2466430), wk = 0.0028736 k( 21) = ( 0.1818182 -0.4380826 -0.2596242), wk = 0.0028736 k( 22) = ( 0.1909091 -0.4599868 -0.2726054), wk = 0.0028736 k( 23) = ( 0.2000000 -0.4818909 -0.2855866), wk = 0.0028736 k( 24) = ( 0.2090909 -0.5037950 -0.2985678), wk = 0.0028736 k( 25) = ( 0.2181818 -0.5256992 -0.3115491), wk = 0.0028736 k( 26) = ( 0.2272727 -0.5476033 -0.3245303), wk = 0.0028736 k( 27) = ( 0.2363636 -0.5695074 -0.3375115), wk = 0.0028736 k( 28) = ( 0.2454545 -0.5914116 -0.3504927), wk = 0.0028736 k( 29) = ( 0.2545455 -0.6133157 -0.3634739), wk = 0.0028736 k( 30) = ( 0.2636364 -0.6352198 -0.3764551), wk = 0.0028736 k( 31) = ( 0.2727273 -0.6571239 -0.3894363), wk = 0.0028736 k( 32) = ( 0.2818182 -0.6790281 -0.4024175), wk = 0.0028736 k( 33) = ( 0.2909091 -0.7009322 -0.4153987), wk = 0.0028736 k( 34) = ( 0.3000000 -0.7228363 -0.4283799), wk = 0.0028736 k( 35) = ( 0.3090909 -0.7447405 -0.4413612), wk = 0.0028736 k( 36) = ( 0.3181818 -0.7666446 -0.4543424), wk = 0.0028736 k( 37) = ( 0.3272727 -0.7885487 -0.4673236), wk = 0.0028736 k( 38) = ( 0.3363636 -0.8104529 -0.4803048), wk = 0.0028736 k( 39) = ( 0.3454546 -0.8323570 -0.4932860), wk = 0.0028736 k( 40) = ( 0.3545454 -0.8542611 -0.5062672), wk = 0.0028736 k( 41) = ( 0.3636364 -0.8761652 -0.5192484), wk = 0.0028736 k( 42) = ( 0.3727273 -0.8980694 -0.5322296), wk = 0.0028736 k( 43) = ( 0.3818182 -0.9199735 -0.5452108), wk = 0.0028736 k( 44) = ( 0.3909091 -0.9418776 -0.5581921), wk = 0.0028736 k( 45) = ( 0.4000000 -0.9637818 -0.5711733), wk = 0.0028736 k( 46) = ( 0.4090909 -0.9856859 -0.5841545), wk = 0.0028736 k( 47) = ( 0.4181818 -1.0075900 -0.5971357), wk = 0.0028736 k( 48) = ( 0.4272727 -1.0294942 -0.6101169), wk = 0.0028736 k( 49) = ( 0.4363636 -1.0513983 -0.6230981), wk = 0.0028736 k( 50) = ( 0.4454546 -1.0733024 -0.6360793), wk = 0.0028736 k( 51) = ( 0.4545455 -1.0952066 -0.6490605), wk = 0.0028736 k( 52) = ( 0.4636364 -1.1171107 -0.6620417), wk = 0.0028736 k( 53) = ( 0.4727273 -1.1390148 -0.6750229), wk = 0.0028736 k( 54) = ( 0.4818182 -1.1609190 -0.6880042), wk = 0.0028736 k( 55) = ( 0.4909091 -1.1828231 -0.7009854), wk = 0.0028736 k( 56) = ( 0.5000000 -1.2047272 -0.7139666), wk = 0.0028736 k( 57) = ( 0.5000000 -1.2047272 -0.7139666), wk = 0.0028736 k( 58) = ( 0.5000000 -1.1912532 -0.7367023), wk = 0.0028736 k( 59) = ( 0.5000000 -1.1777791 -0.7594381), wk = 0.0028736 k( 60) = ( 0.5000000 -1.1643050 -0.7821738), wk = 0.0028736 k( 61) = ( 0.5000000 -1.1508310 -0.8049096), wk = 0.0028736 k( 62) = ( 0.5000000 -1.1373569 -0.8276454), wk = 0.0028736 k( 63) = ( 0.5000000 -1.1238829 -0.8503811), wk = 0.0028736 k( 64) = ( 0.5000000 -1.1104088 -0.8731168), wk = 0.0028736 k( 65) = ( 0.5000000 -1.0969347 -0.8958526), wk = 0.0028736 k( 66) = ( 0.5000000 -1.0834607 -0.9185883), wk = 0.0028736 k( 67) = ( 0.5000000 -1.0699866 -0.9413241), wk = 0.0028736 k( 68) = ( 0.5000000 -1.0565126 -0.9640599), wk = 0.0028736 k( 69) = ( 0.5000000 -1.0430385 -0.9867956), wk = 0.0028736 k( 70) = ( 0.5000000 -1.0295644 -1.0095314), wk = 0.0028736 k( 71) = ( 0.5000000 -1.0160904 -1.0322671), wk = 0.0028736 k( 72) = ( 0.5000000 -1.0026163 -1.0550029), wk = 0.0028736 k( 73) = ( 0.5000000 -0.9891422 -1.0777386), wk = 0.0028736 k( 74) = ( 0.5000000 -0.9756682 -1.1004744), wk = 0.0028736 k( 75) = ( 0.5000000 -0.9621941 -1.1232101), wk = 0.0028736 k( 76) = ( 0.5000000 -0.9487201 -1.1459459), wk = 0.0028736 k( 77) = ( 0.5000000 -0.9352460 -1.1686816), wk = 0.0028736 k( 78) = ( 0.5000000 -0.9217720 -1.1914174), wk = 0.0028736 k( 79) = ( 0.5000000 -0.9082979 -1.2141531), wk = 0.0028736 k( 80) = ( 0.5000000 -0.8948238 -1.2368889), wk = 0.0028736 k( 81) = ( 0.5000000 -0.8813498 -1.2596246), wk = 0.0028736 k( 82) = ( 0.5000000 -0.8678757 -1.2823604), wk = 0.0028736 k( 83) = ( 0.5000000 -0.8544016 -1.3050962), wk = 0.0028736 k( 84) = ( 0.5000000 -0.8409276 -1.3278319), wk = 0.0028736 k( 85) = ( 0.5000000 -0.8274535 -1.3505676), wk = 0.0028736 k( 86) = ( 0.5000000 -0.8139795 -1.3733034), wk = 0.0028736 k( 87) = ( 0.5000000 -0.8005054 -1.3960391), wk = 0.0028736 k( 88) = ( 0.5000000 -0.7870313 -1.4187749), wk = 0.0028736 k( 89) = ( 0.5000000 -0.7735573 -1.4415107), wk = 0.0028736 k( 90) = ( 0.5000000 -0.7600832 -1.4642464), wk = 0.0028736 k( 91) = ( 0.5000000 -0.7466092 -1.4869822), wk = 0.0028736 k( 92) = ( 0.8243904 -0.6819662 -1.3688842), wk = 0.0028736 k( 93) = ( 0.8191583 -0.6693597 -1.3458530), wk = 0.0028736 k( 94) = ( 0.8139262 -0.6567532 -1.3228218), wk = 0.0028736 k( 95) = ( 0.8086941 -0.6441466 -1.2997906), wk = 0.0028736 k( 96) = ( 0.8034620 -0.6315401 -1.2767594), wk = 0.0028736 k( 97) = ( 0.7982299 -0.6189336 -1.2537283), wk = 0.0028736 k( 98) = ( 0.7929977 -0.6063271 -1.2306971), wk = 0.0028736 k( 99) = ( 0.7877656 -0.5937206 -1.2076659), wk = 0.0028736 k( 100) = ( 0.7825336 -0.5811141 -1.1846347), wk = 0.0028736 k( 101) = ( 0.7773014 -0.5685076 -1.1616036), wk = 0.0028736 k( 102) = ( 0.7720693 -0.5559010 -1.1385723), wk = 0.0028736 k( 103) = ( 0.7668372 -0.5432945 -1.1155412), wk = 0.0028736 k( 104) = ( 0.7616051 -0.5306880 -1.0925100), wk = 0.0028736 k( 105) = ( 0.7563730 -0.5180815 -1.0694788), wk = 0.0028736 k( 106) = ( 0.7511409 -0.5054750 -1.0464476), wk = 0.0028736 k( 107) = ( 0.7459088 -0.4928685 -1.0234165), wk = 0.0028736 k( 108) = ( 0.7406767 -0.4802620 -1.0003853), wk = 0.0028736 k( 109) = ( 0.7354446 -0.4676555 -0.9773541), wk = 0.0028736 k( 110) = ( 0.7302125 -0.4550489 -0.9543229), wk = 0.0028736 k( 111) = ( 0.7249804 -0.4424424 -0.9312917), wk = 0.0028736 k( 112) = ( 0.7197483 -0.4298359 -0.9082606), wk = 0.0028736 k( 113) = ( 0.7145162 -0.4172294 -0.8852294), wk = 0.0028736 k( 114) = ( 0.7092841 -0.4046229 -0.8621982), wk = 0.0028736 k( 115) = ( 0.7040520 -0.3920164 -0.8391670), wk = 0.0028736 k( 116) = ( 0.6988199 -0.3794099 -0.8161358), wk = 0.0028736 k( 117) = ( 0.6935878 -0.3668033 -0.7931046), wk = 0.0028736 k( 118) = ( 0.6883557 -0.3541968 -0.7700735), wk = 0.0028736 k( 119) = ( 0.6831236 -0.3415903 -0.7470423), wk = 0.0028736 k( 120) = ( 0.6778915 -0.3289838 -0.7240111), wk = 0.0028736 k( 121) = ( 0.6726594 -0.3163773 -0.7009799), wk = 0.0028736 k( 122) = ( 0.6674273 -0.3037708 -0.6779488), wk = 0.0028736 k( 123) = ( 0.6621952 -0.2911643 -0.6549176), wk = 0.0028736 k( 124) = ( 0.6569631 -0.2785578 -0.6318864), wk = 0.0028736 k( 125) = ( 0.6517310 -0.2659512 -0.6088552), wk = 0.0028736 k( 126) = ( 0.6464989 -0.2533447 -0.5858240), wk = 0.0028736 k( 127) = ( 0.6412668 -0.2407382 -0.5627928), wk = 0.0028736 k( 128) = ( 0.6360347 -0.2281317 -0.5397617), wk = 0.0028736 k( 129) = ( 0.6308026 -0.2155252 -0.5167305), wk = 0.0028736 k( 130) = ( 0.6255705 -0.2029187 -0.4936993), wk = 0.0028736 k( 131) = ( 0.6203384 -0.1903122 -0.4706681), wk = 0.0028736 k( 132) = ( 0.6151063 -0.1777057 -0.4476370), wk = 0.0028736 k( 133) = ( 0.6098742 -0.1650991 -0.4246058), wk = 0.0028736 k( 134) = ( 0.6046421 -0.1524926 -0.4015746), wk = 0.0028736 k( 135) = ( 0.5994099 -0.1398861 -0.3785434), wk = 0.0028736 k( 136) = ( 0.5941779 -0.1272796 -0.3555122), wk = 0.0028736 k( 137) = ( 0.5889458 -0.1146731 -0.3324811), wk = 0.0028736 k( 138) = ( 0.5837136 -0.1020666 -0.3094499), wk = 0.0028736 k( 139) = ( 0.5784815 -0.0894601 -0.2864187), wk = 0.0028736 k( 140) = ( 0.5732494 -0.0768536 -0.2633875), wk = 0.0028736 k( 141) = ( 0.5680173 -0.0642470 -0.2403564), wk = 0.0028736 k( 142) = ( 0.5627852 -0.0516405 -0.2173251), wk = 0.0028736 k( 143) = ( 0.5575531 -0.0390340 -0.1942940), wk = 0.0028736 k( 144) = ( 0.5523210 -0.0264275 -0.1712628), wk = 0.0028736 k( 145) = ( 0.5470889 -0.0138210 -0.1482316), wk = 0.0028736 k( 146) = ( 0.5418568 -0.0012145 -0.1252004), wk = 0.0028736 k( 147) = ( 0.5366247 0.0113920 -0.1021693), wk = 0.0028736 k( 148) = ( 0.5313926 0.0239985 -0.0791381), wk = 0.0028736 k( 149) = ( 0.5261605 0.0366051 -0.0561069), wk = 0.0028736 k( 150) = ( 0.5209284 0.0492116 -0.0330757), wk = 0.0028736 k( 151) = ( 0.5156963 0.0618181 -0.0100445), wk = 0.0028736 k( 152) = ( 0.5104642 0.0744246 0.0129866), wk = 0.0028736 k( 153) = ( 0.5052321 0.0870311 0.0360178), wk = 0.0028736 k( 154) = ( 0.5000000 0.0996376 0.0590490), wk = 0.0028736 k( 155) = ( 0.5000000 0.0996376 0.0590490), wk = 0.0028736 k( 156) = ( 0.4736842 0.0943935 0.0559412), wk = 0.0028736 k( 157) = ( 0.4473684 0.0891495 0.0528333), wk = 0.0028736 k( 158) = ( 0.4210526 0.0839054 0.0497255), wk = 0.0028736 k( 159) = ( 0.3947368 0.0786613 0.0466176), wk = 0.0028736 k( 160) = ( 0.3684211 0.0734172 0.0435098), wk = 0.0028736 k( 161) = ( 0.3421053 0.0681731 0.0404019), wk = 0.0028736 k( 162) = ( 0.3157895 0.0629290 0.0372941), wk = 0.0028736 k( 163) = ( 0.2894737 0.0576849 0.0341863), wk = 0.0028736 k( 164) = ( 0.2631579 0.0524409 0.0310784), wk = 0.0028736 k( 165) = ( 0.2368421 0.0471968 0.0279706), wk = 0.0028736 k( 166) = ( 0.2105263 0.0419527 0.0248627), wk = 0.0028736 k( 167) = ( 0.1842105 0.0367086 0.0217549), wk = 0.0028736 k( 168) = ( 0.1578947 0.0314645 0.0186471), wk = 0.0028736 k( 169) = ( 0.1315790 0.0262204 0.0155392), wk = 0.0028736 k( 170) = ( 0.1052632 0.0209763 0.0124314), wk = 0.0028736 k( 171) = ( 0.0789474 0.0157323 0.0093235), wk = 0.0028736 k( 172) = ( 0.0526316 0.0104882 0.0062157), wk = 0.0028736 k( 173) = ( 0.0263158 0.0052441 0.0031078), wk = 0.0028736 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 176) = ( 0.0052782 -0.0127176 -0.0232341), wk = 0.0028736 k( 177) = ( 0.0105564 -0.0254352 -0.0464682), wk = 0.0028736 k( 178) = ( 0.0158346 -0.0381527 -0.0697023), wk = 0.0028736 k( 179) = ( 0.0211128 -0.0508703 -0.0929364), wk = 0.0028736 k( 180) = ( 0.0263910 -0.0635879 -0.1161705), wk = 0.0028736 k( 181) = ( 0.0316692 -0.0763055 -0.1394046), wk = 0.0028736 k( 182) = ( 0.0369474 -0.0890231 -0.1626387), wk = 0.0028736 k( 183) = ( 0.0422256 -0.1017407 -0.1858728), wk = 0.0028736 k( 184) = ( 0.0475038 -0.1144582 -0.2091069), wk = 0.0028736 k( 185) = ( 0.0527820 -0.1271758 -0.2323410), wk = 0.0028736 k( 186) = ( 0.0580602 -0.1398934 -0.2555750), wk = 0.0028736 k( 187) = ( 0.0633384 -0.1526110 -0.2788091), wk = 0.0028736 k( 188) = ( 0.0686166 -0.1653286 -0.3020432), wk = 0.0028736 k( 189) = ( 0.0738948 -0.1780462 -0.3252773), wk = 0.0028736 k( 190) = ( 0.0791730 -0.1907637 -0.3485114), wk = 0.0028736 k( 191) = ( 0.0844512 -0.2034813 -0.3717455), wk = 0.0028736 k( 192) = ( 0.0897294 -0.2161989 -0.3949796), wk = 0.0028736 k( 193) = ( 0.0950076 -0.2289165 -0.4182137), wk = 0.0028736 k( 194) = ( 0.1002858 -0.2416341 -0.4414478), wk = 0.0028736 k( 195) = ( 0.1055640 -0.2543516 -0.4646819), wk = 0.0028736 k( 196) = ( 0.1108422 -0.2670692 -0.4879160), wk = 0.0028736 k( 197) = ( 0.1161204 -0.2797868 -0.5111501), wk = 0.0028736 k( 198) = ( 0.1213986 -0.2925044 -0.5343842), wk = 0.0028736 k( 199) = ( 0.1266768 -0.3052220 -0.5576183), wk = 0.0028736 k( 200) = ( 0.1319550 -0.3179396 -0.5808524), wk = 0.0028736 k( 201) = ( 0.1372332 -0.3306572 -0.6040865), wk = 0.0028736 k( 202) = ( 0.1425114 -0.3433747 -0.6273206), wk = 0.0028736 k( 203) = ( 0.1477896 -0.3560923 -0.6505547), wk = 0.0028736 k( 204) = ( 0.1530678 -0.3688099 -0.6737888), wk = 0.0028736 k( 205) = ( 0.1583460 -0.3815275 -0.6970229), wk = 0.0028736 k( 206) = ( 0.1636242 -0.3942451 -0.7202570), wk = 0.0028736 k( 207) = ( 0.1689024 -0.4069627 -0.7434911), wk = 0.0028736 k( 208) = ( 0.1741806 -0.4196802 -0.7667252), wk = 0.0028736 k( 209) = ( 0.1794588 -0.4323978 -0.7899593), wk = 0.0028736 k( 210) = ( 0.1847370 -0.4451154 -0.8131934), wk = 0.0028736 k( 211) = ( 0.1900152 -0.4578330 -0.8364275), wk = 0.0028736 k( 212) = ( 0.1952934 -0.4705506 -0.8596616), wk = 0.0028736 k( 213) = ( 0.2005716 -0.4832682 -0.8828957), wk = 0.0028736 k( 214) = ( 0.2058498 -0.4959857 -0.9061298), wk = 0.0028736 k( 215) = ( 0.2111280 -0.5087033 -0.9293639), wk = 0.0028736 k( 216) = ( 0.2164062 -0.5214209 -0.9525980), wk = 0.0028736 k( 217) = ( 0.2216844 -0.5341385 -0.9758320), wk = 0.0028736 k( 218) = ( 0.2269626 -0.5468561 -0.9990661), wk = 0.0028736 k( 219) = ( 0.2322408 -0.5595737 -1.0223002), wk = 0.0028736 k( 220) = ( 0.2375190 -0.5722912 -1.0455343), wk = 0.0028736 k( 221) = ( 0.2427972 -0.5850088 -1.0687684), wk = 0.0028736 k( 222) = ( 0.2480754 -0.5977264 -1.0920025), wk = 0.0028736 k( 223) = ( 0.2533536 -0.6104440 -1.1152366), wk = 0.0028736 k( 224) = ( 0.2586318 -0.6231616 -1.1384707), wk = 0.0028736 k( 225) = ( 0.2639100 -0.6358791 -1.1617048), wk = 0.0028736 k( 226) = ( 0.2691882 -0.6485967 -1.1849389), wk = 0.0028736 k( 227) = ( 0.2744664 -0.6613143 -1.2081730), wk = 0.0028736 k( 228) = ( 0.2797446 -0.6740319 -1.2314071), wk = 0.0028736 k( 229) = ( 0.2850228 -0.6867495 -1.2546412), wk = 0.0028736 k( 230) = ( 0.2903010 -0.6994671 -1.2778753), wk = 0.0028736 k( 231) = ( 0.2955792 -0.7121846 -1.3011094), wk = 0.0028736 k( 232) = ( 0.3008574 -0.7249022 -1.3243435), wk = 0.0028736 k( 233) = ( 0.3061356 -0.7376198 -1.3475776), wk = 0.0028736 k( 234) = ( 0.3114138 -0.7503374 -1.3708117), wk = 0.0028736 k( 235) = ( 0.3166920 -0.7630550 -1.3940458), wk = 0.0028736 k( 236) = ( 0.3219702 -0.7757726 -1.4172799), wk = 0.0028736 k( 237) = ( 0.3272484 -0.7884901 -1.4405140), wk = 0.0028736 k( 238) = ( 0.3325266 -0.8012077 -1.4637480), wk = 0.0028736 k( 239) = ( 0.3378048 -0.8139253 -1.4869821), wk = 0.0028736 k( 240) = ( 0.6621952 -0.7142877 -1.4279332), wk = 0.0028736 k( 241) = ( 0.6569631 -0.6880320 -1.4279332), wk = 0.0028736 k( 242) = ( 0.6517310 -0.6617764 -1.4279332), wk = 0.0028736 k( 243) = ( 0.6464989 -0.6355207 -1.4279332), wk = 0.0028736 k( 244) = ( 0.6412668 -0.6092650 -1.4279332), wk = 0.0028736 k( 245) = ( 0.6360347 -0.5830094 -1.4279332), wk = 0.0028736 k( 246) = ( 0.6308026 -0.5567537 -1.4279332), wk = 0.0028736 k( 247) = ( 0.6255705 -0.5304981 -1.4279332), wk = 0.0028736 k( 248) = ( 0.6203384 -0.5042424 -1.4279332), wk = 0.0028736 k( 249) = ( 0.6151063 -0.4779868 -1.4279332), wk = 0.0028736 k( 250) = ( 0.6098742 -0.4517311 -1.4279332), wk = 0.0028736 k( 251) = ( 0.6046421 -0.4254755 -1.4279332), wk = 0.0028736 k( 252) = ( 0.5994099 -0.3992198 -1.4279332), wk = 0.0028736 k( 253) = ( 0.5941779 -0.3729642 -1.4279332), wk = 0.0028736 k( 254) = ( 0.5889458 -0.3467085 -1.4279332), wk = 0.0028736 k( 255) = ( 0.5837136 -0.3204528 -1.4279332), wk = 0.0028736 k( 256) = ( 0.5784815 -0.2941972 -1.4279332), wk = 0.0028736 k( 257) = ( 0.5732494 -0.2679415 -1.4279332), wk = 0.0028736 k( 258) = ( 0.5680173 -0.2416859 -1.4279332), wk = 0.0028736 k( 259) = ( 0.5627852 -0.2154302 -1.4279332), wk = 0.0028736 k( 260) = ( 0.5575531 -0.1891746 -1.4279332), wk = 0.0028736 k( 261) = ( 0.5523210 -0.1629189 -1.4279332), wk = 0.0028736 k( 262) = ( 0.5470889 -0.1366632 -1.4279332), wk = 0.0028736 k( 263) = ( 0.5418568 -0.1104076 -1.4279332), wk = 0.0028736 k( 264) = ( 0.5366247 -0.0841520 -1.4279332), wk = 0.0028736 k( 265) = ( 0.5313926 -0.0578963 -1.4279332), wk = 0.0028736 k( 266) = ( 0.5261605 -0.0316406 -1.4279332), wk = 0.0028736 k( 267) = ( 0.5209284 -0.0053850 -1.4279332), wk = 0.0028736 k( 268) = ( 0.5156963 0.0208707 -1.4279332), wk = 0.0028736 k( 269) = ( 0.5104642 0.0471263 -1.4279332), wk = 0.0028736 k( 270) = ( 0.5052321 0.0733820 -1.4279332), wk = 0.0028736 k( 271) = ( 0.5000000 0.0996376 -1.4279332), wk = 0.0028736 k( 272) = ( 0.5000000 0.0996376 -1.4279332), wk = 0.0028736 k( 273) = ( 0.5231707 0.1042550 -1.4194976), wk = 0.0028736 k( 274) = ( 0.5463415 0.1088723 -1.4110620), wk = 0.0028736 k( 275) = ( 0.5695122 0.1134897 -1.4026264), wk = 0.0028736 k( 276) = ( 0.5926830 0.1181071 -1.3941909), wk = 0.0028736 k( 277) = ( 0.6158537 0.1227244 -1.3857553), wk = 0.0028736 k( 278) = ( 0.6390244 0.1273418 -1.3773197), wk = 0.0028736 k( 279) = ( 0.6621952 0.1319591 -1.3688842), wk = 0.0028736 k( 280) = ( 0.6621952 0.1319591 -1.3688842), wk = 0.0028736 k( 281) = ( 0.6591916 0.1313606 -1.3424409), wk = 0.0028736 k( 282) = ( 0.6561880 0.1307620 -1.3159977), wk = 0.0028736 k( 283) = ( 0.6531843 0.1301635 -1.2895545), wk = 0.0028736 k( 284) = ( 0.6501807 0.1295649 -1.2631113), wk = 0.0028736 k( 285) = ( 0.6471771 0.1289664 -1.2366681), wk = 0.0028736 k( 286) = ( 0.6441735 0.1283678 -1.2102249), wk = 0.0028736 k( 287) = ( 0.6411699 0.1277693 -1.1837817), wk = 0.0028736 k( 288) = ( 0.6381663 0.1271708 -1.1573385), wk = 0.0028736 k( 289) = ( 0.6351627 0.1265722 -1.1308953), wk = 0.0028736 k( 290) = ( 0.6321590 0.1259737 -1.1044521), wk = 0.0028736 k( 291) = ( 0.6291554 0.1253751 -1.0780089), wk = 0.0028736 k( 292) = ( 0.6261518 0.1247766 -1.0515657), wk = 0.0028736 k( 293) = ( 0.6231482 0.1241780 -1.0251225), wk = 0.0028736 k( 294) = ( 0.6201446 0.1235795 -0.9986792), wk = 0.0028736 k( 295) = ( 0.6171410 0.1229809 -0.9722360), wk = 0.0028736 k( 296) = ( 0.6141374 0.1223824 -0.9457929), wk = 0.0028736 k( 297) = ( 0.6111337 0.1217838 -0.9193497), wk = 0.0028736 k( 298) = ( 0.6081301 0.1211853 -0.8929064), wk = 0.0028736 k( 299) = ( 0.6051265 0.1205867 -0.8664632), wk = 0.0028736 k( 300) = ( 0.6021229 0.1199882 -0.8400200), wk = 0.0028736 k( 301) = ( 0.5991193 0.1193897 -0.8135768), wk = 0.0028736 k( 302) = ( 0.5961157 0.1187911 -0.7871336), wk = 0.0028736 k( 303) = ( 0.5931121 0.1181926 -0.7606904), wk = 0.0028736 k( 304) = ( 0.5901084 0.1175940 -0.7342472), wk = 0.0028736 k( 305) = ( 0.5871048 0.1169955 -0.7078040), wk = 0.0028736 k( 306) = ( 0.5841012 0.1163969 -0.6813608), wk = 0.0028736 k( 307) = ( 0.5810976 0.1157984 -0.6549176), wk = 0.0028736 k( 308) = ( 0.5780940 0.1151998 -0.6284744), wk = 0.0028736 k( 309) = ( 0.5750904 0.1146013 -0.6020312), wk = 0.0028736 k( 310) = ( 0.5720867 0.1140027 -0.5755880), wk = 0.0028736 k( 311) = ( 0.5690831 0.1134042 -0.5491447), wk = 0.0028736 k( 312) = ( 0.5660795 0.1128056 -0.5227015), wk = 0.0028736 k( 313) = ( 0.5630759 0.1122071 -0.4962583), wk = 0.0028736 k( 314) = ( 0.5600723 0.1116086 -0.4698151), wk = 0.0028736 k( 315) = ( 0.5570687 0.1110100 -0.4433719), wk = 0.0028736 k( 316) = ( 0.5540651 0.1104115 -0.4169287), wk = 0.0028736 k( 317) = ( 0.5510614 0.1098129 -0.3904855), wk = 0.0028736 k( 318) = ( 0.5480578 0.1092144 -0.3640423), wk = 0.0028736 k( 319) = ( 0.5450542 0.1086158 -0.3375991), wk = 0.0028736 k( 320) = ( 0.5420506 0.1080173 -0.3111559), wk = 0.0028736 k( 321) = ( 0.5390470 0.1074187 -0.2847127), wk = 0.0028736 k( 322) = ( 0.5360434 0.1068202 -0.2582695), wk = 0.0028736 k( 323) = ( 0.5330398 0.1062216 -0.2318263), wk = 0.0028736 k( 324) = ( 0.5300362 0.1056231 -0.2053831), wk = 0.0028736 k( 325) = ( 0.5270325 0.1050245 -0.1789398), wk = 0.0028736 k( 326) = ( 0.5240289 0.1044260 -0.1524967), wk = 0.0028736 k( 327) = ( 0.5210253 0.1038275 -0.1260534), wk = 0.0028736 k( 328) = ( 0.5180217 0.1032289 -0.0996102), wk = 0.0028736 k( 329) = ( 0.5150181 0.1026304 -0.0731670), wk = 0.0028736 k( 330) = ( 0.5120145 0.1020318 -0.0467238), wk = 0.0028736 k( 331) = ( 0.5090108 0.1014333 -0.0202806), wk = 0.0028736 k( 332) = ( 0.5060072 0.1008347 0.0061626), wk = 0.0028736 k( 333) = ( 0.5030036 0.1002362 0.0326058), wk = 0.0028736 k( 334) = ( 0.5000000 0.0996376 0.0590490), wk = 0.0028736 k( 335) = ( 0.5000000 -1.2047272 -0.7139666), wk = 0.0028736 k( 336) = ( 0.5249531 -1.1970628 -0.7094243), wk = 0.0028736 k( 337) = ( 0.5499062 -1.1893984 -0.7048821), wk = 0.0028736 k( 338) = ( 0.5748593 -1.1817339 -0.7003399), wk = 0.0028736 k( 339) = ( 0.5998124 -1.1740695 -0.6957977), wk = 0.0028736 k( 340) = ( 0.6247655 -1.1664051 -0.6912554), wk = 0.0028736 k( 341) = ( 0.6497186 -1.1587406 -0.6867132), wk = 0.0028736 k( 342) = ( 0.6746717 -1.1510762 -0.6821710), wk = 0.0028736 k( 343) = ( 0.6996248 -1.1434117 -0.6776287), wk = 0.0028736 k( 344) = ( 0.7245780 -1.1357473 -0.6730865), wk = 0.0028736 k( 345) = ( 0.7495310 -1.1280829 -0.6685443), wk = 0.0028736 k( 346) = ( 0.7744842 -1.1204185 -0.6640020), wk = 0.0028736 k( 347) = ( 0.7994373 -1.1127540 -0.6594598), wk = 0.0028736 k( 348) = ( 0.8243904 -1.1050896 -0.6549176), wk = 0.0028736 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0090909 0.0000000 -0.0000000), wk = 0.0028736 k( 3) = ( 0.0181818 0.0000000 -0.0000000), wk = 0.0028736 k( 4) = ( 0.0272727 0.0000000 0.0000000), wk = 0.0028736 k( 5) = ( 0.0363636 0.0000000 -0.0000000), wk = 0.0028736 k( 6) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0028736 k( 7) = ( 0.0545455 0.0000000 0.0000000), wk = 0.0028736 k( 8) = ( 0.0636364 0.0000000 0.0000000), wk = 0.0028736 k( 9) = ( 0.0727273 0.0000000 0.0000000), wk = 0.0028736 k( 10) = ( 0.0818182 0.0000000 0.0000000), wk = 0.0028736 k( 11) = ( 0.0909091 0.0000000 -0.0000000), wk = 0.0028736 k( 12) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0028736 k( 13) = ( 0.1090909 0.0000000 -0.0000000), wk = 0.0028736 k( 14) = ( 0.1181818 0.0000000 0.0000000), wk = 0.0028736 k( 15) = ( 0.1272727 0.0000000 0.0000000), wk = 0.0028736 k( 16) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0028736 k( 17) = ( 0.1454545 0.0000000 0.0000000), wk = 0.0028736 k( 18) = ( 0.1545455 0.0000000 -0.0000000), wk = 0.0028736 k( 19) = ( 0.1636364 0.0000000 0.0000000), wk = 0.0028736 k( 20) = ( 0.1727273 0.0000000 -0.0000000), wk = 0.0028736 k( 21) = ( 0.1818182 0.0000000 -0.0000000), wk = 0.0028736 k( 22) = ( 0.1909091 0.0000000 -0.0000000), wk = 0.0028736 k( 23) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0028736 k( 24) = ( 0.2090909 0.0000000 0.0000000), wk = 0.0028736 k( 25) = ( 0.2181818 0.0000000 -0.0000000), wk = 0.0028736 k( 26) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0028736 k( 27) = ( 0.2363636 0.0000000 0.0000000), wk = 0.0028736 k( 28) = ( 0.2454545 0.0000000 0.0000000), wk = 0.0028736 k( 29) = ( 0.2545455 0.0000000 -0.0000000), wk = 0.0028736 k( 30) = ( 0.2636364 0.0000000 0.0000000), wk = 0.0028736 k( 31) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0028736 k( 32) = ( 0.2818182 0.0000000 0.0000000), wk = 0.0028736 k( 33) = ( 0.2909091 0.0000000 0.0000000), wk = 0.0028736 k( 34) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0028736 k( 35) = ( 0.3090909 -0.0000000 -0.0000000), wk = 0.0028736 k( 36) = ( 0.3181818 0.0000000 -0.0000000), wk = 0.0028736 k( 37) = ( 0.3272727 -0.0000000 -0.0000000), wk = 0.0028736 k( 38) = ( 0.3363636 0.0000000 0.0000000), wk = 0.0028736 k( 39) = ( 0.3454546 -0.0000000 -0.0000000), wk = 0.0028736 k( 40) = ( 0.3545454 0.0000000 0.0000000), wk = 0.0028736 k( 41) = ( 0.3636364 0.0000000 -0.0000000), wk = 0.0028736 k( 42) = ( 0.3727273 0.0000000 0.0000000), wk = 0.0028736 k( 43) = ( 0.3818182 0.0000000 -0.0000000), wk = 0.0028736 k( 44) = ( 0.3909091 0.0000000 0.0000000), wk = 0.0028736 k( 45) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0028736 k( 46) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0028736 k( 47) = ( 0.4181818 0.0000000 0.0000000), wk = 0.0028736 k( 48) = ( 0.4272727 -0.0000000 -0.0000000), wk = 0.0028736 k( 49) = ( 0.4363636 0.0000000 -0.0000000), wk = 0.0028736 k( 50) = ( 0.4454546 0.0000000 -0.0000000), wk = 0.0028736 k( 51) = ( 0.4545455 0.0000000 -0.0000000), wk = 0.0028736 k( 52) = ( 0.4636364 0.0000000 -0.0000000), wk = 0.0028736 k( 53) = ( 0.4727273 0.0000000 -0.0000000), wk = 0.0028736 k( 54) = ( 0.4818182 0.0000000 0.0000000), wk = 0.0028736 k( 55) = ( 0.4909091 0.0000000 0.0000000), wk = 0.0028736 k( 56) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028736 k( 57) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028736 k( 58) = ( 0.5000000 0.0051650 -0.0051650), wk = 0.0028736 k( 59) = ( 0.5000000 0.0103300 -0.0103300), wk = 0.0028736 k( 60) = ( 0.5000000 0.0154950 -0.0154950), wk = 0.0028736 k( 61) = ( 0.5000000 0.0206600 -0.0206600), wk = 0.0028736 k( 62) = ( 0.5000000 0.0258250 -0.0258250), wk = 0.0028736 k( 63) = ( 0.5000000 0.0309899 -0.0309899), wk = 0.0028736 k( 64) = ( 0.5000000 0.0361549 -0.0361549), wk = 0.0028736 k( 65) = ( 0.5000000 0.0413199 -0.0413199), wk = 0.0028736 k( 66) = ( 0.5000000 0.0464849 -0.0464849), wk = 0.0028736 k( 67) = ( 0.5000000 0.0516499 -0.0516499), wk = 0.0028736 k( 68) = ( 0.5000000 0.0568149 -0.0568149), wk = 0.0028736 k( 69) = ( 0.5000000 0.0619799 -0.0619799), wk = 0.0028736 k( 70) = ( 0.5000000 0.0671449 -0.0671449), wk = 0.0028736 k( 71) = ( 0.5000000 0.0723099 -0.0723099), wk = 0.0028736 k( 72) = ( 0.5000000 0.0774748 -0.0774748), wk = 0.0028736 k( 73) = ( 0.5000000 0.0826398 -0.0826398), wk = 0.0028736 k( 74) = ( 0.5000000 0.0878048 -0.0878048), wk = 0.0028736 k( 75) = ( 0.5000000 0.0929698 -0.0929698), wk = 0.0028736 k( 76) = ( 0.5000000 0.0981348 -0.0981348), wk = 0.0028736 k( 77) = ( 0.5000000 0.1032998 -0.1032998), wk = 0.0028736 k( 78) = ( 0.5000000 0.1084648 -0.1084648), wk = 0.0028736 k( 79) = ( 0.5000000 0.1136298 -0.1136298), wk = 0.0028736 k( 80) = ( 0.5000000 0.1187948 -0.1187948), wk = 0.0028736 k( 81) = ( 0.5000000 0.1239597 -0.1239597), wk = 0.0028736 k( 82) = ( 0.5000000 0.1291247 -0.1291247), wk = 0.0028736 k( 83) = ( 0.5000000 0.1342897 -0.1342897), wk = 0.0028736 k( 84) = ( 0.5000000 0.1394547 -0.1394547), wk = 0.0028736 k( 85) = ( 0.5000000 0.1446197 -0.1446197), wk = 0.0028736 k( 86) = ( 0.5000000 0.1497847 -0.1497847), wk = 0.0028736 k( 87) = ( 0.5000000 0.1549497 -0.1549497), wk = 0.0028736 k( 88) = ( 0.5000000 0.1601147 -0.1601147), wk = 0.0028736 k( 89) = ( 0.5000000 0.1652797 -0.1652796), wk = 0.0028736 k( 90) = ( 0.5000000 0.1704446 -0.1704446), wk = 0.0028736 k( 91) = ( 0.5000000 0.1756096 -0.1756096), wk = 0.0028736 k( 92) = ( 0.8243904 0.5000000 0.1756096), wk = 0.0028736 k( 93) = ( 0.8191583 0.5000000 0.1808417), wk = 0.0028736 k( 94) = ( 0.8139262 0.5000000 0.1860738), wk = 0.0028736 k( 95) = ( 0.8086941 0.5000000 0.1913059), wk = 0.0028736 k( 96) = ( 0.8034620 0.5000000 0.1965380), wk = 0.0028736 k( 97) = ( 0.7982299 0.5000000 0.2017701), wk = 0.0028736 k( 98) = ( 0.7929977 0.5000000 0.2070022), wk = 0.0028736 k( 99) = ( 0.7877656 0.5000000 0.2122344), wk = 0.0028736 k( 100) = ( 0.7825336 0.5000000 0.2174665), wk = 0.0028736 k( 101) = ( 0.7773014 0.5000000 0.2226985), wk = 0.0028736 k( 102) = ( 0.7720693 0.5000000 0.2279307), wk = 0.0028736 k( 103) = ( 0.7668372 0.5000000 0.2331628), wk = 0.0028736 k( 104) = ( 0.7616051 0.5000000 0.2383949), wk = 0.0028736 k( 105) = ( 0.7563730 0.5000000 0.2436270), wk = 0.0028736 k( 106) = ( 0.7511409 0.5000000 0.2488591), wk = 0.0028736 k( 107) = ( 0.7459088 0.5000000 0.2540912), wk = 0.0028736 k( 108) = ( 0.7406767 0.5000000 0.2593233), wk = 0.0028736 k( 109) = ( 0.7354446 0.5000000 0.2645554), wk = 0.0028736 k( 110) = ( 0.7302125 0.5000000 0.2697875), wk = 0.0028736 k( 111) = ( 0.7249804 0.5000000 0.2750196), wk = 0.0028736 k( 112) = ( 0.7197483 0.5000000 0.2802517), wk = 0.0028736 k( 113) = ( 0.7145162 0.5000000 0.2854838), wk = 0.0028736 k( 114) = ( 0.7092841 0.5000000 0.2907159), wk = 0.0028736 k( 115) = ( 0.7040520 0.5000000 0.2959480), wk = 0.0028736 k( 116) = ( 0.6988199 0.5000000 0.3011801), wk = 0.0028736 k( 117) = ( 0.6935878 0.5000000 0.3064122), wk = 0.0028736 k( 118) = ( 0.6883557 0.5000000 0.3116443), wk = 0.0028736 k( 119) = ( 0.6831236 0.5000000 0.3168764), wk = 0.0028736 k( 120) = ( 0.6778915 0.5000000 0.3221085), wk = 0.0028736 k( 121) = ( 0.6726594 0.5000000 0.3273406), wk = 0.0028736 k( 122) = ( 0.6674273 0.5000000 0.3325727), wk = 0.0028736 k( 123) = ( 0.6621952 0.5000000 0.3378048), wk = 0.0028736 k( 124) = ( 0.6569631 0.5000000 0.3430369), wk = 0.0028736 k( 125) = ( 0.6517310 0.5000000 0.3482690), wk = 0.0028736 k( 126) = ( 0.6464989 0.5000000 0.3535011), wk = 0.0028736 k( 127) = ( 0.6412668 0.5000000 0.3587332), wk = 0.0028736 k( 128) = ( 0.6360347 0.5000000 0.3639653), wk = 0.0028736 k( 129) = ( 0.6308026 0.5000000 0.3691974), wk = 0.0028736 k( 130) = ( 0.6255705 0.5000000 0.3744295), wk = 0.0028736 k( 131) = ( 0.6203384 0.5000000 0.3796616), wk = 0.0028736 k( 132) = ( 0.6151063 0.5000000 0.3848937), wk = 0.0028736 k( 133) = ( 0.6098742 0.5000000 0.3901258), wk = 0.0028736 k( 134) = ( 0.6046421 0.5000000 0.3953579), wk = 0.0028736 k( 135) = ( 0.5994099 0.5000000 0.4005901), wk = 0.0028736 k( 136) = ( 0.5941779 0.5000000 0.4058221), wk = 0.0028736 k( 137) = ( 0.5889458 0.5000000 0.4110543), wk = 0.0028736 k( 138) = ( 0.5837136 0.5000000 0.4162864), wk = 0.0028736 k( 139) = ( 0.5784815 0.5000000 0.4215185), wk = 0.0028736 k( 140) = ( 0.5732494 0.5000000 0.4267506), wk = 0.0028736 k( 141) = ( 0.5680173 0.5000000 0.4319827), wk = 0.0028736 k( 142) = ( 0.5627852 0.5000000 0.4372148), wk = 0.0028736 k( 143) = ( 0.5575531 0.5000000 0.4424469), wk = 0.0028736 k( 144) = ( 0.5523210 0.5000000 0.4476790), wk = 0.0028736 k( 145) = ( 0.5470889 0.5000000 0.4529111), wk = 0.0028736 k( 146) = ( 0.5418568 0.5000000 0.4581432), wk = 0.0028736 k( 147) = ( 0.5366247 0.5000000 0.4633753), wk = 0.0028736 k( 148) = ( 0.5313926 0.5000000 0.4686074), wk = 0.0028736 k( 149) = ( 0.5261605 0.5000000 0.4738395), wk = 0.0028736 k( 150) = ( 0.5209284 0.5000000 0.4790716), wk = 0.0028736 k( 151) = ( 0.5156963 0.5000000 0.4843037), wk = 0.0028736 k( 152) = ( 0.5104642 0.5000000 0.4895358), wk = 0.0028736 k( 153) = ( 0.5052321 0.5000000 0.4947679), wk = 0.0028736 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028736 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028736 k( 156) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0028736 k( 157) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0028736 k( 158) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0028736 k( 159) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0028736 k( 160) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0028736 k( 161) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0028736 k( 162) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0028736 k( 163) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0028736 k( 164) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0028736 k( 165) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0028736 k( 166) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0028736 k( 167) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0028736 k( 168) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0028736 k( 169) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0028736 k( 170) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0028736 k( 171) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0028736 k( 172) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0028736 k( 173) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0028736 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 176) = ( 0.0052782 0.0000000 -0.0052782), wk = 0.0028736 k( 177) = ( 0.0105564 0.0000000 -0.0105564), wk = 0.0028736 k( 178) = ( 0.0158346 0.0000000 -0.0158346), wk = 0.0028736 k( 179) = ( 0.0211128 0.0000000 -0.0211128), wk = 0.0028736 k( 180) = ( 0.0263910 0.0000000 -0.0263910), wk = 0.0028736 k( 181) = ( 0.0316692 0.0000000 -0.0316692), wk = 0.0028736 k( 182) = ( 0.0369474 0.0000000 -0.0369474), wk = 0.0028736 k( 183) = ( 0.0422256 0.0000000 -0.0422256), wk = 0.0028736 k( 184) = ( 0.0475038 0.0000000 -0.0475038), wk = 0.0028736 k( 185) = ( 0.0527820 0.0000000 -0.0527820), wk = 0.0028736 k( 186) = ( 0.0580602 -0.0000000 -0.0580602), wk = 0.0028736 k( 187) = ( 0.0633384 0.0000000 -0.0633384), wk = 0.0028736 k( 188) = ( 0.0686166 0.0000000 -0.0686166), wk = 0.0028736 k( 189) = ( 0.0738948 0.0000000 -0.0738948), wk = 0.0028736 k( 190) = ( 0.0791730 0.0000000 -0.0791730), wk = 0.0028736 k( 191) = ( 0.0844512 0.0000000 -0.0844512), wk = 0.0028736 k( 192) = ( 0.0897294 0.0000000 -0.0897294), wk = 0.0028736 k( 193) = ( 0.0950076 0.0000000 -0.0950076), wk = 0.0028736 k( 194) = ( 0.1002858 0.0000000 -0.1002858), wk = 0.0028736 k( 195) = ( 0.1055640 0.0000000 -0.1055640), wk = 0.0028736 k( 196) = ( 0.1108422 0.0000000 -0.1108422), wk = 0.0028736 k( 197) = ( 0.1161204 -0.0000000 -0.1161204), wk = 0.0028736 k( 198) = ( 0.1213986 0.0000000 -0.1213986), wk = 0.0028736 k( 199) = ( 0.1266768 0.0000000 -0.1266768), wk = 0.0028736 k( 200) = ( 0.1319550 0.0000000 -0.1319550), wk = 0.0028736 k( 201) = ( 0.1372332 0.0000000 -0.1372332), wk = 0.0028736 k( 202) = ( 0.1425114 0.0000000 -0.1425114), wk = 0.0028736 k( 203) = ( 0.1477896 0.0000000 -0.1477896), wk = 0.0028736 k( 204) = ( 0.1530678 0.0000000 -0.1530678), wk = 0.0028736 k( 205) = ( 0.1583460 0.0000000 -0.1583460), wk = 0.0028736 k( 206) = ( 0.1636242 0.0000000 -0.1636242), wk = 0.0028736 k( 207) = ( 0.1689024 0.0000000 -0.1689024), wk = 0.0028736 k( 208) = ( 0.1741806 0.0000000 -0.1741806), wk = 0.0028736 k( 209) = ( 0.1794588 0.0000000 -0.1794588), wk = 0.0028736 k( 210) = ( 0.1847370 0.0000000 -0.1847370), wk = 0.0028736 k( 211) = ( 0.1900152 0.0000000 -0.1900152), wk = 0.0028736 k( 212) = ( 0.1952934 0.0000000 -0.1952934), wk = 0.0028736 k( 213) = ( 0.2005716 0.0000000 -0.2005716), wk = 0.0028736 k( 214) = ( 0.2058498 0.0000000 -0.2058498), wk = 0.0028736 k( 215) = ( 0.2111280 0.0000000 -0.2111280), wk = 0.0028736 k( 216) = ( 0.2164062 0.0000000 -0.2164062), wk = 0.0028736 k( 217) = ( 0.2216844 0.0000000 -0.2216844), wk = 0.0028736 k( 218) = ( 0.2269626 0.0000000 -0.2269626), wk = 0.0028736 k( 219) = ( 0.2322408 0.0000000 -0.2322408), wk = 0.0028736 k( 220) = ( 0.2375190 0.0000000 -0.2375190), wk = 0.0028736 k( 221) = ( 0.2427972 0.0000000 -0.2427972), wk = 0.0028736 k( 222) = ( 0.2480754 0.0000000 -0.2480754), wk = 0.0028736 k( 223) = ( 0.2533536 -0.0000000 -0.2533536), wk = 0.0028736 k( 224) = ( 0.2586318 0.0000000 -0.2586318), wk = 0.0028736 k( 225) = ( 0.2639100 0.0000000 -0.2639100), wk = 0.0028736 k( 226) = ( 0.2691882 0.0000000 -0.2691882), wk = 0.0028736 k( 227) = ( 0.2744664 0.0000000 -0.2744664), wk = 0.0028736 k( 228) = ( 0.2797446 0.0000000 -0.2797446), wk = 0.0028736 k( 229) = ( 0.2850228 0.0000000 -0.2850228), wk = 0.0028736 k( 230) = ( 0.2903010 0.0000000 -0.2903010), wk = 0.0028736 k( 231) = ( 0.2955792 0.0000000 -0.2955792), wk = 0.0028736 k( 232) = ( 0.3008574 0.0000000 -0.3008574), wk = 0.0028736 k( 233) = ( 0.3061356 0.0000000 -0.3061356), wk = 0.0028736 k( 234) = ( 0.3114138 0.0000000 -0.3114138), wk = 0.0028736 k( 235) = ( 0.3166920 -0.0000000 -0.3166920), wk = 0.0028736 k( 236) = ( 0.3219702 0.0000000 -0.3219702), wk = 0.0028736 k( 237) = ( 0.3272484 0.0000000 -0.3272484), wk = 0.0028736 k( 238) = ( 0.3325266 0.0000000 -0.3325266), wk = 0.0028736 k( 239) = ( 0.3378048 0.0000000 -0.3378048), wk = 0.0028736 k( 240) = ( 0.6621952 0.3378048 0.0000000), wk = 0.0028736 k( 241) = ( 0.6569631 0.3430369 -0.0000000), wk = 0.0028736 k( 242) = ( 0.6517310 0.3482690 0.0000000), wk = 0.0028736 k( 243) = ( 0.6464989 0.3535011 -0.0000000), wk = 0.0028736 k( 244) = ( 0.6412668 0.3587332 -0.0000000), wk = 0.0028736 k( 245) = ( 0.6360347 0.3639653 0.0000000), wk = 0.0028736 k( 246) = ( 0.6308026 0.3691974 -0.0000000), wk = 0.0028736 k( 247) = ( 0.6255705 0.3744295 0.0000000), wk = 0.0028736 k( 248) = ( 0.6203384 0.3796616 -0.0000000), wk = 0.0028736 k( 249) = ( 0.6151063 0.3848937 -0.0000000), wk = 0.0028736 k( 250) = ( 0.6098742 0.3901258 0.0000000), wk = 0.0028736 k( 251) = ( 0.6046421 0.3953579 0.0000000), wk = 0.0028736 k( 252) = ( 0.5994099 0.4005901 0.0000000), wk = 0.0028736 k( 253) = ( 0.5941779 0.4058221 -0.0000000), wk = 0.0028736 k( 254) = ( 0.5889458 0.4110543 0.0000000), wk = 0.0028736 k( 255) = ( 0.5837136 0.4162864 0.0000000), wk = 0.0028736 k( 256) = ( 0.5784815 0.4215185 0.0000000), wk = 0.0028736 k( 257) = ( 0.5732494 0.4267506 0.0000000), wk = 0.0028736 k( 258) = ( 0.5680173 0.4319827 -0.0000000), wk = 0.0028736 k( 259) = ( 0.5627852 0.4372148 -0.0000000), wk = 0.0028736 k( 260) = ( 0.5575531 0.4424469 0.0000000), wk = 0.0028736 k( 261) = ( 0.5523210 0.4476790 0.0000000), wk = 0.0028736 k( 262) = ( 0.5470889 0.4529111 0.0000000), wk = 0.0028736 k( 263) = ( 0.5418568 0.4581432 -0.0000000), wk = 0.0028736 k( 264) = ( 0.5366247 0.4633753 0.0000000), wk = 0.0028736 k( 265) = ( 0.5313926 0.4686074 0.0000000), wk = 0.0028736 k( 266) = ( 0.5261605 0.4738395 0.0000000), wk = 0.0028736 k( 267) = ( 0.5209284 0.4790716 0.0000000), wk = 0.0028736 k( 268) = ( 0.5156963 0.4843037 0.0000000), wk = 0.0028736 k( 269) = ( 0.5104642 0.4895358 0.0000000), wk = 0.0028736 k( 270) = ( 0.5052321 0.4947679 0.0000000), wk = 0.0028736 k( 271) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028736 k( 272) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028736 k( 273) = ( 0.5231707 0.5231707 0.0250871), wk = 0.0028736 k( 274) = ( 0.5463415 0.5463415 0.0501742), wk = 0.0028736 k( 275) = ( 0.5695122 0.5695122 0.0752613), wk = 0.0028736 k( 276) = ( 0.5926830 0.5926830 0.1003484), wk = 0.0028736 k( 277) = ( 0.6158537 0.6158537 0.1254355), wk = 0.0028736 k( 278) = ( 0.6390244 0.6390244 0.1505225), wk = 0.0028736 k( 279) = ( 0.6621952 0.6621952 0.1756096), wk = 0.0028736 k( 280) = ( 0.6621952 0.6621952 0.1756096), wk = 0.0028736 k( 281) = ( 0.6591916 0.6591916 0.1816169), wk = 0.0028736 k( 282) = ( 0.6561880 0.6561880 0.1876241), wk = 0.0028736 k( 283) = ( 0.6531843 0.6531843 0.1936313), wk = 0.0028736 k( 284) = ( 0.6501807 0.6501807 0.1996386), wk = 0.0028736 k( 285) = ( 0.6471771 0.6471771 0.2056458), wk = 0.0028736 k( 286) = ( 0.6441735 0.6441735 0.2116530), wk = 0.0028736 k( 287) = ( 0.6411699 0.6411699 0.2176602), wk = 0.0028736 k( 288) = ( 0.6381663 0.6381663 0.2236675), wk = 0.0028736 k( 289) = ( 0.6351627 0.6351627 0.2296747), wk = 0.0028736 k( 290) = ( 0.6321590 0.6321590 0.2356819), wk = 0.0028736 k( 291) = ( 0.6291554 0.6291554 0.2416891), wk = 0.0028736 k( 292) = ( 0.6261518 0.6261518 0.2476964), wk = 0.0028736 k( 293) = ( 0.6231482 0.6231482 0.2537036), wk = 0.0028736 k( 294) = ( 0.6201446 0.6201446 0.2597108), wk = 0.0028736 k( 295) = ( 0.6171410 0.6171410 0.2657181), wk = 0.0028736 k( 296) = ( 0.6141374 0.6141374 0.2717253), wk = 0.0028736 k( 297) = ( 0.6111337 0.6111337 0.2777325), wk = 0.0028736 k( 298) = ( 0.6081301 0.6081301 0.2837398), wk = 0.0028736 k( 299) = ( 0.6051265 0.6051265 0.2897470), wk = 0.0028736 k( 300) = ( 0.6021229 0.6021229 0.2957542), wk = 0.0028736 k( 301) = ( 0.5991193 0.5991193 0.3017614), wk = 0.0028736 k( 302) = ( 0.5961157 0.5961157 0.3077687), wk = 0.0028736 k( 303) = ( 0.5931121 0.5931121 0.3137759), wk = 0.0028736 k( 304) = ( 0.5901084 0.5901084 0.3197831), wk = 0.0028736 k( 305) = ( 0.5871048 0.5871048 0.3257904), wk = 0.0028736 k( 306) = ( 0.5841012 0.5841012 0.3317976), wk = 0.0028736 k( 307) = ( 0.5810976 0.5810976 0.3378048), wk = 0.0028736 k( 308) = ( 0.5780940 0.5780940 0.3438120), wk = 0.0028736 k( 309) = ( 0.5750904 0.5750904 0.3498193), wk = 0.0028736 k( 310) = ( 0.5720867 0.5720868 0.3558265), wk = 0.0028736 k( 311) = ( 0.5690831 0.5690831 0.3618337), wk = 0.0028736 k( 312) = ( 0.5660795 0.5660795 0.3678410), wk = 0.0028736 k( 313) = ( 0.5630759 0.5630759 0.3738482), wk = 0.0028736 k( 314) = ( 0.5600723 0.5600723 0.3798554), wk = 0.0028736 k( 315) = ( 0.5570687 0.5570687 0.3858626), wk = 0.0028736 k( 316) = ( 0.5540651 0.5540651 0.3918699), wk = 0.0028736 k( 317) = ( 0.5510614 0.5510614 0.3978771), wk = 0.0028736 k( 318) = ( 0.5480578 0.5480578 0.4038843), wk = 0.0028736 k( 319) = ( 0.5450542 0.5450542 0.4098916), wk = 0.0028736 k( 320) = ( 0.5420506 0.5420506 0.4158988), wk = 0.0028736 k( 321) = ( 0.5390470 0.5390470 0.4219060), wk = 0.0028736 k( 322) = ( 0.5360434 0.5360434 0.4279133), wk = 0.0028736 k( 323) = ( 0.5330398 0.5330398 0.4339205), wk = 0.0028736 k( 324) = ( 0.5300362 0.5300362 0.4399277), wk = 0.0028736 k( 325) = ( 0.5270325 0.5270325 0.4459349), wk = 0.0028736 k( 326) = ( 0.5240289 0.5240289 0.4519422), wk = 0.0028736 k( 327) = ( 0.5210253 0.5210253 0.4579494), wk = 0.0028736 k( 328) = ( 0.5180217 0.5180217 0.4639566), wk = 0.0028736 k( 329) = ( 0.5150181 0.5150181 0.4699639), wk = 0.0028736 k( 330) = ( 0.5120145 0.5120145 0.4759711), wk = 0.0028736 k( 331) = ( 0.5090108 0.5090108 0.4819783), wk = 0.0028736 k( 332) = ( 0.5060072 0.5060072 0.4879855), wk = 0.0028736 k( 333) = ( 0.5030036 0.5030036 0.4939928), wk = 0.0028736 k( 334) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028736 k( 335) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028736 k( 336) = ( 0.5249531 0.0259850 0.0259850), wk = 0.0028736 k( 337) = ( 0.5499062 0.0519700 0.0519700), wk = 0.0028736 k( 338) = ( 0.5748593 0.0779550 0.0779550), wk = 0.0028736 k( 339) = ( 0.5998124 0.1039399 0.1039399), wk = 0.0028736 k( 340) = ( 0.6247655 0.1299249 0.1299249), wk = 0.0028736 k( 341) = ( 0.6497186 0.1559099 0.1559099), wk = 0.0028736 k( 342) = ( 0.6746717 0.1818949 0.1818949), wk = 0.0028736 k( 343) = ( 0.6996248 0.2078799 0.2078799), wk = 0.0028736 k( 344) = ( 0.7245780 0.2338649 0.2338649), wk = 0.0028736 k( 345) = ( 0.7495310 0.2598499 0.2598499), wk = 0.0028736 k( 346) = ( 0.7744842 0.2858348 0.2858348), wk = 0.0028736 k( 347) = ( 0.7994373 0.3118198 0.3118198), wk = 0.0028736 k( 348) = ( 0.8243904 0.3378048 0.3378048), wk = 0.0028736 Dense grid: 53641 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 19095 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 158, 32) NL pseudopotentials 0.12 Mb ( 79, 98) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.01 Mb ( 1677) G-vector shells 0.01 Mb ( 1389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 158, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 98, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Al4C3.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 6.6 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.3 secs Computing kpt #: 7 total cpu time spent up to now is 9.3 secs Computing kpt #: 8 total cpu time spent up to now is 10.1 secs Computing kpt #: 9 total cpu time spent up to now is 11.1 secs Computing kpt #: 10 total cpu time spent up to now is 12.0 secs Computing kpt #: 11 total cpu time spent up to now is 13.0 secs Computing kpt #: 12 total cpu time spent up to now is 14.0 secs Computing kpt #: 13 total cpu time spent up to now is 14.9 secs Computing kpt #: 14 total cpu time spent up to now is 15.9 secs Computing kpt #: 15 total cpu time spent up to now is 17.0 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 18.9 secs Computing kpt #: 17 total cpu time spent up to now is 20.1 secs Computing kpt #: 18 total cpu time spent up to now is 21.2 secs Computing kpt #: 19 total cpu time spent up to now is 22.3 secs Computing kpt #: 20 total cpu time spent up to now is 23.4 secs Computing kpt #: 21 total cpu time spent up to now is 24.5 secs Computing kpt #: 22 total cpu time spent up to now is 25.6 secs Computing kpt #: 23 total cpu time spent up to now is 26.7 secs Computing kpt #: 24 total cpu time spent up to now is 27.8 secs Computing kpt #: 25 total cpu time spent up to now is 28.8 secs Computing kpt #: 26 total cpu time spent up to now is 29.9 secs Computing kpt #: 27 total cpu time spent up to now is 30.9 secs Computing kpt #: 28 total cpu time spent up to now is 31.9 secs Computing kpt #: 29 total cpu time spent up to now is 33.0 secs Computing kpt #: 30 total cpu time spent up to now is 33.9 secs Computing kpt #: 31 total cpu time spent up to now is 34.9 secs Computing kpt #: 32 total cpu time spent up to now is 35.9 secs Computing kpt #: 33 total cpu time spent up to now is 37.0 secs Computing kpt #: 34 total cpu time spent up to now is 38.0 secs Computing kpt #: 35 total cpu time spent up to now is 39.0 secs Computing kpt #: 36 total cpu time spent up to now is 40.0 secs Computing kpt #: 37 total cpu time spent up to now is 40.9 secs Computing kpt #: 38 total cpu time spent up to now is 41.9 secs Computing kpt #: 39 total cpu time spent up to now is 42.9 secs Computing kpt #: 40 total cpu time spent up to now is 43.8 secs Computing kpt #: 41 total cpu time spent up to now is 44.8 secs Computing kpt #: 42 total cpu time spent up to now is 45.7 secs Computing kpt #: 43 total cpu time spent up to now is 46.7 secs Computing kpt #: 44 total cpu time spent up to now is 47.7 secs Computing kpt #: 45 total cpu time spent up to now is 48.6 secs Computing kpt #: 46 total cpu time spent up to now is 49.6 secs Computing kpt #: 47 total cpu time spent up to now is 50.5 secs Computing kpt #: 48 total cpu time spent up to now is 51.5 secs Computing kpt #: 49 total cpu time spent up to now is 52.4 secs Computing kpt #: 50 total cpu time spent up to now is 53.4 secs Computing kpt #: 51 total cpu time spent up to now is 54.3 secs Computing kpt #: 52 total cpu time spent up to now is 55.3 secs Computing kpt #: 53 total cpu time spent up to now is 56.2 secs Computing kpt #: 54 total cpu time spent up to now is 57.2 secs Computing kpt #: 55 total cpu time spent up to now is 58.1 secs Computing kpt #: 56 total cpu time spent up to now is 59.0 secs Computing kpt #: 57 total cpu time spent up to now is 60.0 secs Computing kpt #: 58 total cpu time spent up to now is 60.9 secs Computing kpt #: 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76.1 secs Computing kpt #: 75 total cpu time spent up to now is 77.1 secs Computing kpt #: 76 total cpu time spent up to now is 78.1 secs Computing kpt #: 77 total cpu time spent up to now is 79.3 secs Computing kpt #: 78 total cpu time spent up to now is 80.5 secs Computing kpt #: 79 total cpu time spent up to now is 81.6 secs Computing kpt #: 80 total cpu time spent up to now is 82.6 secs Computing kpt #: 81 total cpu time spent up to now is 83.6 secs Computing kpt #: 82 total cpu time spent up to now is 84.7 secs Computing kpt #: 83 total cpu time spent up to now is 85.8 secs Computing kpt #: 84 total cpu time spent up to now is 86.8 secs Computing kpt #: 85 total cpu time spent up to now is 87.8 secs Computing kpt #: 86 total cpu time spent up to now is 88.8 secs Computing kpt #: 87 total cpu time spent up to now is 89.8 secs Computing kpt #: 88 total cpu time spent up to now is 90.8 secs Computing kpt #: 89 total cpu time spent up to now is 91.7 secs Computing kpt #: 90 total cpu time spent up to now is 92.7 secs Computing kpt #: 91 total cpu time spent up to now is 93.6 secs Computing kpt #: 92 total cpu time spent up to now is 94.6 secs Computing kpt #: 93 total cpu time spent up to now is 95.6 secs Computing kpt #: 94 total cpu time spent up to now is 96.5 secs Computing kpt #: 95 total cpu time spent up to now is 97.5 secs Computing kpt #: 96 total cpu time spent up to now is 98.5 secs Computing kpt #: 97 total cpu time spent up to now is 99.4 secs Computing kpt #: 98 total cpu time spent up to now is 100.4 secs Computing kpt #: 99 total cpu time spent up to now is 101.4 secs Computing kpt #: 100 total cpu time spent up to now is 102.4 secs Computing kpt #: 101 total cpu time spent up to now is 103.3 secs Computing kpt #: 102 total cpu time spent up to now is 104.3 secs Computing kpt #: 103 total cpu time spent up to now is 105.3 secs Computing kpt #: 104 total cpu time spent up to now is 106.3 secs Computing kpt #: 105 total cpu time spent up to now is 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Computing kpt #: 121 total cpu time spent up to now is 124.4 secs Computing kpt #: 122 total cpu time spent up to now is 125.4 secs Computing kpt #: 123 total cpu time spent up to now is 126.3 secs Computing kpt #: 124 total cpu time spent up to now is 127.3 secs Computing kpt #: 125 total cpu time spent up to now is 128.2 secs Computing kpt #: 126 total cpu time spent up to now is 129.2 secs Computing kpt #: 127 total cpu time spent up to now is 130.1 secs Computing kpt #: 128 total cpu time spent up to now is 131.1 secs Computing kpt #: 129 total cpu time spent up to now is 132.0 secs Computing kpt #: 130 total cpu time spent up to now is 133.0 secs Computing kpt #: 131 total cpu time spent up to now is 133.9 secs Computing kpt #: 132 total cpu time spent up to now is 134.9 secs Computing kpt #: 133 total cpu time spent up to now is 135.8 secs Computing kpt #: 134 total cpu time spent up to now is 136.8 secs Computing kpt #: 135 total cpu time spent up to now is 137.7 secs Computing kpt #: 136 total cpu time spent up to now is 138.7 secs Computing kpt #: 137 total cpu time spent up to now is 139.7 secs Computing kpt #: 138 total cpu time spent up to now is 140.7 secs Computing kpt #: 139 total cpu time spent up to now is 141.6 secs Computing kpt #: 140 total cpu time spent up to now is 142.6 secs Computing kpt #: 141 total cpu time spent up to now is 143.6 secs Computing kpt #: 142 total cpu time spent up to now is 144.6 secs Computing kpt #: 143 total cpu time spent up to now is 145.8 secs Computing kpt #: 144 total cpu time spent up to now is 146.9 secs Computing kpt #: 145 total cpu time spent up to now is 148.0 secs Computing kpt #: 146 total cpu time spent up to now is 149.1 secs Computing kpt #: 147 total cpu time spent up to now is 150.2 secs Computing kpt #: 148 total cpu time spent up to now is 151.3 secs Computing kpt #: 149 total cpu time spent up to now is 152.4 secs Computing kpt #: 150 total cpu time spent up to now is 153.5 secs Computing kpt #: 151 total cpu time spent up to now is 154.6 secs Computing kpt #: 152 total cpu time spent up to now is 155.7 secs Computing kpt #: 153 total cpu time spent up to now is 156.9 secs Computing kpt #: 154 total cpu time spent up to now is 158.0 secs Computing kpt #: 155 total cpu time spent up to now is 159.0 secs Computing kpt #: 156 total cpu time spent up to now is 160.2 secs Computing kpt #: 157 total cpu time spent up to now is 161.3 secs Computing kpt #: 158 total cpu time spent up to now is 162.8 secs Computing kpt #: 159 total cpu time spent up to now is 166.5 secs Computing kpt #: 160 total cpu time spent up to now is 167.7 secs Computing kpt #: 161 total cpu time spent up to now is 168.8 secs Computing kpt #: 162 total cpu time spent up to now is 169.8 secs Computing kpt #: 163 total cpu time spent up to now is 170.8 secs Computing kpt #: 164 total cpu time spent up to now is 171.7 secs Computing kpt #: 165 total cpu time spent up to now is 172.7 secs Computing kpt #: 166 total cpu time spent up to now is 173.7 secs Computing kpt #: 167 total cpu time spent up to now is 174.6 secs Computing kpt #: 168 total cpu time spent up to now is 175.6 secs Computing kpt #: 169 total cpu time spent up to now is 176.6 secs Computing kpt #: 170 total cpu time spent up to now is 177.6 secs Computing kpt #: 171 total cpu time spent up to now is 178.5 secs Computing kpt #: 172 total cpu time spent up to now is 179.5 secs Computing kpt #: 173 total cpu time spent up to now is 180.4 secs Computing kpt #: 174 total cpu time spent up to now is 181.3 secs Computing kpt #: 175 total cpu time spent up to now is 182.3 secs Computing kpt #: 176 total cpu time spent up to now is 183.2 secs Computing kpt #: 177 total cpu time spent up to now is 184.2 secs Computing kpt #: 178 total cpu time spent up to now is 185.1 secs Computing kpt #: 179 total cpu time spent up to now is 186.1 secs Computing kpt #: 180 total cpu time spent up to now is 187.1 secs Computing kpt #: 181 total cpu time spent up to now is 188.0 secs Computing kpt #: 182 total cpu time spent up to now is 189.0 secs Computing kpt #: 183 total cpu time spent up to now is 189.9 secs Computing kpt #: 184 total cpu time spent up to now is 190.9 secs Computing kpt #: 185 total cpu time spent up to now is 191.8 secs Computing kpt #: 186 total cpu time spent up to now is 192.8 secs Computing kpt #: 187 total cpu time spent up to now is 193.8 secs Computing kpt #: 188 total cpu time spent up to now is 194.8 secs Computing kpt #: 189 total cpu time spent up to now is 195.8 secs Computing kpt #: 190 total cpu time spent up to now is 196.9 secs Computing kpt #: 191 total cpu time spent up to now is 198.1 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.1 secs Computing kpt #: 193 total cpu time spent up to now is 201.8 secs Computing kpt #: 194 total cpu time spent up to now is 203.3 secs Computing kpt #: 195 total cpu time spent up to now is 204.6 secs Computing kpt #: 196 total cpu time spent up to now is 205.8 secs Computing kpt #: 197 total cpu time spent up to now is 207.0 secs Computing kpt #: 198 total cpu time spent up to now is 208.1 secs Computing kpt #: 199 total cpu time spent up to now is 209.1 secs Computing kpt #: 200 total cpu time spent up to now is 210.2 secs Computing kpt #: 201 total cpu time spent up to now is 211.2 secs Computing kpt #: 202 total cpu time spent up to now is 212.2 secs Computing kpt #: 203 total cpu time spent up to now is 213.2 secs Computing kpt #: 204 total cpu time spent up to now is 214.2 secs Computing kpt #: 205 total cpu time spent up to now is 215.2 secs Computing kpt #: 206 total cpu time spent up to now is 216.1 secs Computing kpt #: 207 total cpu time spent up to now is 217.1 secs Computing kpt #: 208 total cpu time spent up to now is 218.1 secs Computing kpt #: 209 total cpu time spent up to now is 219.1 secs Computing kpt #: 210 total cpu time spent up to now is 220.1 secs Computing kpt #: 211 total cpu time spent up to now is 221.1 secs Computing kpt #: 212 total cpu time spent up to now is 222.1 secs Computing kpt #: 213 total cpu time spent up to now is 223.0 secs Computing kpt #: 214 total cpu time spent up to now is 224.1 secs Computing kpt #: 215 total cpu time spent up to now is 225.1 secs Computing kpt #: 216 total cpu time spent up to now is 226.0 secs Computing kpt #: 217 total cpu time spent up to now is 227.1 secs Computing kpt #: 218 total cpu time spent up to now is 228.1 secs Computing kpt #: 219 total cpu time spent up to now is 229.1 secs Computing kpt #: 220 total cpu time spent up to now is 230.2 secs Computing kpt #: 221 total cpu time spent up to now is 231.2 secs Computing kpt #: 222 total cpu time spent up to now is 232.3 secs Computing kpt #: 223 total cpu time spent up to now is 233.3 secs Computing kpt #: 224 total cpu time spent up to now is 234.3 secs Computing kpt #: 225 total cpu time spent up to now is 235.3 secs Computing kpt #: 226 total cpu time spent up to now is 236.2 secs Computing kpt #: 227 total cpu time spent up to now is 237.2 secs Computing kpt #: 228 total cpu time spent up to now is 238.2 secs Computing kpt #: 229 total cpu time spent up to now is 239.1 secs Computing kpt #: 230 total cpu time spent up to now is 240.1 secs Computing kpt #: 231 total cpu time spent up to now is 241.0 secs Computing kpt #: 232 total cpu time spent up to now is 242.0 secs Computing kpt #: 233 total cpu time spent up to now is 243.0 secs Computing kpt #: 234 total cpu time spent up to now is 244.1 secs Computing kpt #: 235 total cpu time spent up to now is 245.1 secs Computing kpt #: 236 total cpu time spent up to now is 246.1 secs Computing kpt #: 237 total cpu time spent up to now is 247.1 secs Computing kpt #: 238 total cpu time spent up to now is 248.2 secs Computing kpt #: 239 total cpu time spent up to now is 249.2 secs Computing kpt #: 240 total cpu time spent up to now is 250.2 secs Computing kpt #: 241 total cpu time spent up to now is 251.2 secs Computing kpt #: 242 total cpu time spent up to now is 252.3 secs Computing kpt #: 243 total cpu time spent up to now is 253.5 secs Computing kpt #: 244 total cpu time spent up to now is 254.7 secs Computing kpt #: 245 total cpu time spent up to now is 255.7 secs Computing kpt #: 246 total cpu time spent up to now is 256.8 secs Computing kpt #: 247 total cpu time spent up to now is 257.8 secs Computing kpt #: 248 total cpu time spent up to now is 258.9 secs Computing kpt #: 249 total cpu time spent up to now is 259.9 secs Computing kpt #: 250 total cpu time spent up to now is 260.9 secs Computing kpt #: 251 total cpu time spent up to now is 262.0 secs Computing kpt #: 252 total cpu time spent up to now is 263.0 secs Computing kpt #: 253 total cpu time spent up to now is 264.0 secs Computing kpt #: 254 total cpu time spent up to now is 265.0 secs Computing kpt #: 255 total cpu time spent up to now is 265.9 secs Computing kpt #: 256 total cpu time spent up to now is 266.9 secs Computing kpt #: 257 total cpu time spent up to now is 267.9 secs Computing kpt #: 258 total cpu time spent up to now is 268.8 secs Computing kpt #: 259 total cpu time spent up to now is 269.7 secs Computing kpt #: 260 total cpu time spent up to now is 270.7 secs Computing kpt #: 261 total cpu time spent up to now is 271.6 secs Computing kpt #: 262 total cpu time spent up to now is 272.5 secs Computing kpt #: 263 total cpu time spent up to now is 273.4 secs Computing kpt #: 264 total cpu time spent up to now is 274.3 secs Computing kpt #: 265 total cpu time spent up to now is 275.3 secs Computing kpt #: 266 total cpu time spent up to now is 276.2 secs Computing kpt #: 267 total cpu time spent up to now is 277.1 secs Computing kpt #: 268 total cpu time spent up to now is 278.1 secs Computing kpt #: 269 total cpu time spent up to now is 279.0 secs Computing kpt #: 270 total cpu time spent up to now is 279.9 secs Computing kpt #: 271 total cpu time spent up to now is 280.8 secs Computing kpt #: 272 total cpu time spent up to now is 281.7 secs Computing kpt #: 273 total cpu time spent up to now is 282.7 secs Computing kpt #: 274 total cpu time spent up to now is 283.6 secs Computing kpt #: 275 total cpu time spent up to now is 284.5 secs Computing kpt #: 276 total cpu time spent up to now is 285.5 secs Computing kpt #: 277 total cpu time spent up to now is 286.4 secs Computing kpt #: 278 total cpu time spent up to now is 287.3 secs Computing kpt #: 279 total cpu time spent up to now is 288.3 secs Computing kpt #: 280 total cpu time spent up to now is 289.2 secs Computing kpt #: 281 total cpu time spent up to now is 290.2 secs Computing kpt #: 282 total cpu time spent up to now is 291.1 secs Computing kpt #: 283 total cpu time spent up to now is 292.1 secs Computing kpt #: 284 total cpu time spent up to now is 293.1 secs Computing kpt #: 285 total cpu time spent up to now is 294.1 secs Computing kpt #: 286 total cpu time spent up to now is 295.1 secs Computing kpt #: 287 total cpu time spent up to now is 296.1 secs Computing kpt #: 288 total cpu time spent up to now is 297.1 secs Computing kpt #: 289 total cpu time spent up to now is 298.1 secs Computing kpt #: 290 total cpu time spent up to now is 299.1 secs Computing kpt #: 291 total cpu time spent up to now is 300.1 secs Computing kpt #: 292 total cpu time spent up to now is 301.0 secs Computing kpt #: 293 total cpu time spent up to now is 302.0 secs Computing kpt #: 294 total cpu time spent up to now is 303.0 secs Computing kpt #: 295 total cpu time spent up to now is 304.0 secs Computing kpt #: 296 total cpu time spent up to now is 304.9 secs Computing kpt #: 297 total cpu time spent up to now is 305.9 secs Computing kpt #: 298 total cpu time spent up to now is 306.9 secs Computing kpt #: 299 total cpu time spent up to now is 307.8 secs Computing kpt #: 300 total cpu time spent up to now is 308.8 secs Computing kpt #: 301 total cpu time spent up to now is 309.7 secs Computing kpt #: 302 total cpu time spent up to now is 310.7 secs Computing kpt #: 303 total cpu time spent up to now is 311.7 secs Computing kpt #: 304 total cpu time spent up to now is 312.6 secs Computing kpt #: 305 total cpu time spent up to now is 313.6 secs Computing kpt #: 306 total cpu time spent up to now is 314.6 secs Computing kpt #: 307 total cpu time spent up to now is 315.5 secs Computing kpt #: 308 total cpu time spent up to now is 316.5 secs Computing kpt #: 309 total cpu time spent up to now is 317.5 secs Computing kpt #: 310 total cpu time spent up to now is 318.5 secs Computing kpt #: 311 total cpu time spent up to now is 319.4 secs Computing kpt #: 312 total cpu time spent up to now is 320.4 secs Computing kpt #: 313 total cpu time spent up to now is 321.4 secs Computing kpt #: 314 total cpu time spent up to now is 322.4 secs Computing kpt #: 315 total cpu time spent up to now is 323.3 secs Computing kpt #: 316 total cpu time spent up to now is 324.3 secs Computing kpt #: 317 total cpu time spent up to now is 325.3 secs Computing kpt #: 318 total cpu time spent up to now is 326.3 secs Computing kpt #: 319 total cpu time spent up to now is 327.3 secs Computing kpt #: 320 total cpu time spent up to now is 328.3 secs Computing kpt #: 321 total cpu time spent up to now is 329.3 secs Computing kpt #: 322 total cpu time spent up to now is 330.4 secs Computing kpt #: 323 total cpu time spent up to now is 331.6 secs Computing kpt #: 324 total cpu time spent up to now is 332.8 secs Computing kpt #: 325 total cpu time spent up to now is 333.9 secs Computing kpt #: 326 total cpu time spent up to now is 335.0 secs Computing kpt #: 327 total cpu time spent up to now is 336.1 secs Computing kpt #: 328 total cpu time spent up to now is 337.2 secs Computing kpt #: 329 total cpu time spent up to now is 338.3 secs Computing kpt #: 330 total cpu time spent up to now is 339.4 secs Computing kpt #: 331 total cpu time spent up to now is 340.5 secs Computing kpt #: 332 total cpu time spent up to now is 341.6 secs Computing kpt #: 333 total cpu time spent up to now is 342.7 secs Computing kpt #: 334 total cpu time spent up to now is 343.8 secs Computing kpt #: 335 total cpu time spent up to now is 344.7 secs Computing kpt #: 336 total cpu time spent up to now is 345.6 secs Computing kpt #: 337 total cpu time spent up to now is 346.6 secs Computing kpt #: 338 total cpu time spent up to now is 347.5 secs Computing kpt #: 339 total cpu time spent up to now is 348.4 secs Computing kpt #: 340 total cpu time spent up to now is 349.3 secs Computing kpt #: 341 total cpu time spent up to now is 350.3 secs Computing kpt #: 342 total cpu time spent up to now is 351.2 secs Computing kpt #: 343 total cpu time spent up to now is 352.1 secs Computing kpt #: 344 total cpu time spent up to now is 353.0 secs Computing kpt #: 345 total cpu time spent up to now is 353.9 secs Computing kpt #: 346 total cpu time spent up to now is 354.8 secs Computing kpt #: 347 total cpu time spent up to now is 355.7 secs Computing kpt #: 348 total cpu time spent up to now is 356.6 secs ethr = 4.17E-11, avg # of iterations = 29.3 total cpu time spent up to now is 356.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2395 PWs) bands (ev): -5.7418 -5.7418 -4.2871 -4.2871 -3.0200 -3.0200 2.6204 2.6204 2.8194 2.8194 6.5172 6.5172 6.5254 6.5254 7.5881 7.5881 7.5997 7.5997 7.8983 7.8983 8.3600 8.3600 8.3677 8.3677 11.0735 11.0735 12.4670 12.4670 13.3692 13.3692 13.3921 13.3921 k = 0.0091-0.0219-0.0130 ( 2391 PWs) bands (ev): -5.7406 -5.7406 -4.2860 -4.2860 -3.0189 -3.0189 2.6199 2.6200 2.8216 2.8216 6.5115 6.5115 6.5215 6.5215 7.5837 7.5837 7.5962 7.5962 7.8985 7.8986 8.3564 8.3565 8.3655 8.3656 11.0796 11.0796 12.4711 12.4711 13.3657 13.3659 13.3915 13.3916 k = 0.0182-0.0438-0.0260 ( 2389 PWs) bands (ev): -5.7370 -5.7370 -4.2828 -4.2828 -3.0158 -3.0158 2.6185 2.6185 2.8281 2.8282 6.4899 6.4899 6.5142 6.5142 7.5673 7.5674 7.5891 7.5892 7.8987 7.8989 8.3418 8.3420 8.3629 8.3630 11.0977 11.0977 12.4835 12.4835 13.3468 13.3471 13.3991 13.3992 k = 0.0273-0.0657-0.0389 ( 2389 PWs) bands (ev): -5.7309 -5.7309 -4.2776 -4.2776 -3.0106 -3.0106 2.6164 2.6165 2.8387 2.8388 6.4523 6.4524 6.5041 6.5041 7.5379 7.5380 7.5803 7.5803 7.8985 7.8988 8.3159 8.3163 8.3605 8.3605 11.1271 11.1271 12.5037 12.5037 13.3119 13.3123 13.4175 13.4176 k = 0.0364-0.0876-0.0519 ( 2389 PWs) bands (ev): -5.7225 -5.7225 -4.2702 -4.2702 -3.0033 -3.0033 2.6141 2.6143 2.8529 2.8530 6.4004 6.4004 6.4906 6.4906 7.4972 7.4973 7.5689 7.5690 7.8972 7.8976 8.2801 8.2806 8.3575 8.3575 11.1669 11.1669 12.5312 12.5312 13.2660 13.2664 13.4446 13.4446 k = 0.0455-0.1095-0.0649 ( 2393 PWs) bands (ev): -5.7116 -5.7116 -4.2608 -4.2607 -2.9940 -2.9940 2.6120 2.6122 2.8702 2.8704 6.3352 6.3352 6.4735 6.4735 7.4465 7.4465 7.5547 7.5547 7.8941 7.8947 8.2352 8.2359 8.3536 8.3536 11.2155 11.2155 12.5650 12.5651 13.2125 13.2131 13.4796 13.4796 k = 0.0545-0.1314-0.0779 ( 2399 PWs) bands (ev): -5.6983 -5.6983 -4.2492 -4.2492 -2.9826 -2.9826 2.6103 2.6106 2.8903 2.8905 6.2577 6.2577 6.4529 6.4529 7.3867 7.3867 7.5377 7.5378 7.8884 7.8892 8.1824 8.1833 8.3487 8.3487 11.2714 11.2715 12.6037 12.6038 13.1551 13.1557 13.5222 13.5222 k = 0.0636-0.1533-0.0909 ( 2401 PWs) bands (ev): -5.6827 -5.6826 -4.2356 -4.2355 -2.9691 -2.9691 2.6095 2.6097 2.9128 2.9130 6.1691 6.1691 6.4292 6.4292 7.3187 7.3187 7.5181 7.5181 7.8792 7.8802 8.1233 8.1244 8.3429 8.3430 11.3326 11.3326 12.6449 12.6451 13.0979 13.0986 13.5722 13.5722 k = 0.0727-0.1752-0.1038 ( 2402 PWs) bands (ev): -5.6646 -5.6646 -4.2199 -4.2198 -2.9537 -2.9537 2.6096 2.6098 2.9373 2.9376 6.0705 6.0706 6.4023 6.4023 7.2432 7.2432 7.4959 7.4959 7.8643 7.8655 8.0604 8.0619 8.3361 8.3361 11.3967 11.3967 12.6839 12.6842 13.0476 13.0483 13.6292 13.6293 k = 0.0818-0.1971-0.1168 ( 2403 PWs) bands (ev): -5.6441 -5.6441 -4.2021 -4.2020 -2.9362 -2.9362 2.6108 2.6111 2.9637 2.9640 5.9632 5.9632 6.3727 6.3727 7.1609 7.1610 7.4713 7.4713 7.8390 7.8406 7.9992 8.0011 8.3283 8.3283 11.4609 11.4610 12.7119 12.7123 13.0149 13.0156 13.6931 13.6931 k = 0.0909-0.2190-0.1298 ( 2405 PWs) bands (ev): -5.6213 -5.6213 -4.1822 -4.1822 -2.9168 -2.9168 2.6133 2.6135 2.9917 2.9920 5.8481 5.8482 6.3404 6.3404 7.0727 7.0728 7.4445 7.4445 7.7957 7.7974 7.9484 7.9504 8.3194 8.3194 11.5221 11.5221 12.7178 12.7181 13.0137 13.0144 13.7636 13.7636 k = 0.1000-0.2409-0.1428 ( 2407 PWs) bands (ev): -5.5961 -5.5961 -4.1604 -4.1603 -2.8954 -2.8954 2.6169 2.6172 3.0210 3.0213 5.7263 5.7264 6.3058 6.3058 6.9792 6.9793 7.4157 7.4157 7.7302 7.7316 7.9130 7.9147 8.3094 8.3094 11.5763 11.5763 12.7014 12.7015 13.0471 13.0476 13.8403 13.8403 k = 0.1091-0.2628-0.1558 ( 2404 PWs) bands (ev): -5.5685 -5.5685 -4.1364 -4.1364 -2.8721 -2.8721 2.6219 2.6222 3.0514 3.0517 5.5988 5.5989 6.2690 6.2690 6.8813 6.8814 7.3850 7.3850 7.6479 7.6489 7.8878 7.8891 8.2983 8.2983 11.6193 11.6193 12.6764 12.6765 13.1045 13.1048 13.9228 13.9229 k = 0.1182-0.2848-0.1688 ( 2404 PWs) bands (ev): -5.5386 -5.5386 -4.1105 -4.1105 -2.8470 -2.8470 2.6281 2.6283 3.0826 3.0829 5.4665 5.4666 6.2304 6.2304 6.7796 6.7797 7.3527 7.3527 7.5552 7.5559 7.8668 7.8679 8.2861 8.2861 11.6465 11.6465 12.6563 12.6563 13.1762 13.1764 14.0110 14.0110 k = 0.1273-0.3067-0.1817 ( 2409 PWs) bands (ev): -5.5064 -5.5064 -4.0826 -4.0826 -2.8200 -2.8200 2.6355 2.6357 3.1144 3.1147 5.3302 5.3302 6.1901 6.1901 6.6748 6.6749 7.3189 7.3189 7.4557 7.4562 7.8469 7.8478 8.2727 8.2727 11.6545 11.6545 12.6486 12.6487 13.2569 13.2569 14.1042 14.1042 k = 0.1364-0.3286-0.1947 ( 2411 PWs) bands (ev): -5.4719 -5.4718 -4.0528 -4.0527 -2.7912 -2.7912 2.6439 2.6442 3.1464 3.1467 5.1907 5.1907 6.1483 6.1483 6.5678 6.5679 7.2839 7.2839 7.3513 7.3517 7.8268 7.8276 8.2584 8.2584 11.6419 11.6419 12.6565 12.6566 13.3435 13.3436 14.1977 14.1980 k = 0.1455-0.3505-0.2077 ( 2415 PWs) bands (ev): -5.4350 -5.4350 -4.0210 -4.0209 -2.7607 -2.7607 2.6534 2.6537 3.1782 3.1786 5.0488 5.0488 6.1054 6.1054 6.4592 6.4594 7.2430 7.2431 7.2479 7.2480 7.8058 7.8065 8.2430 8.2430 11.6100 11.6100 12.6791 12.6792 13.4337 13.4340 14.0761 14.0762 k = 0.1545-0.3724-0.2207 ( 2410 PWs) bands (ev): -5.3959 -5.3959 -3.9872 -3.9872 -2.7285 -2.7285 2.6637 2.6640 3.2095 3.2099 4.9053 4.9054 6.0616 6.0616 6.3500 6.3502 7.1321 7.1323 7.2107 7.2107 7.7836 7.7842 8.2267 8.2267 11.5621 11.5621 12.7132 12.7134 13.5243 13.5249 13.9502 13.9506 k = 0.1636-0.3943-0.2337 ( 2408 PWs) bands (ev): -5.3546 -5.3545 -3.9516 -3.9516 -2.6946 -2.6946 2.6747 2.6749 3.2397 3.2401 4.7610 4.7611 6.0170 6.0170 6.2408 6.2410 7.0186 7.0187 7.1729 7.1729 7.7599 7.7604 8.2095 8.2095 11.5018 11.5018 12.7547 12.7549 13.6027 13.6041 13.8358 13.8370 k = 0.1727-0.4162-0.2466 ( 2409 PWs) bands (ev): -5.3110 -5.3109 -3.9142 -3.9141 -2.6592 -2.6592 2.6859 2.6861 3.2682 3.2685 4.6168 4.6169 5.9718 5.9718 6.1325 6.1327 6.9032 6.9032 7.1345 7.1345 7.7346 7.7351 8.1914 8.1914 11.4326 11.4326 12.7997 12.7999 13.6036 13.6055 13.7999 13.8016 k = 0.1818-0.4381-0.2596 ( 2405 PWs) bands (ev): -5.2651 -5.2651 -3.8749 -3.8748 -2.6224 -2.6223 2.6970 2.6973 3.2940 3.2943 4.4738 4.4739 5.9262 5.9262 6.0259 6.0261 6.7863 6.7863 7.0958 7.0958 7.7076 7.7081 8.1726 8.1726 11.3573 11.3573 12.8445 12.8446 13.5026 13.5038 13.8680 13.8690 k = 0.1909-0.4600-0.2726 ( 2406 PWs) bands (ev): -5.2172 -5.2171 -3.8338 -3.8337 -2.5841 -2.5841 2.7076 2.7078 3.3161 3.3164 4.3332 4.3333 5.8805 5.8805 5.9220 5.9222 6.6683 6.6683 7.0567 7.0567 7.6789 7.6793 8.1531 8.1531 11.2779 11.2779 12.8851 12.8852 13.3822 13.3830 13.9552 13.9559 k = 0.2000-0.4819-0.2856 ( 2405 PWs) bands (ev): -5.1670 -5.1670 -3.7910 -3.7909 -2.5445 -2.5445 2.7167 2.7170 3.3330 3.3333 4.1968 4.1969 5.8218 5.8220 5.8347 5.8348 6.5496 6.5496 7.0176 7.0176 7.6483 7.6488 8.1330 8.1330 11.1958 11.1958 12.9151 12.9151 13.2668 13.2672 14.0362 14.0366 k = 0.2091-0.5038-0.2986 ( 2399 PWs) bands (ev): -5.1148 -5.1147 -3.7464 -3.7464 -2.5038 -2.5037 2.7235 2.7237 3.3427 3.3430 4.0672 4.0673 5.7264 5.7266 5.7891 5.7891 6.4306 6.4307 6.9784 6.9784 7.6159 7.6163 8.1124 8.1124 11.1122 11.1122 12.9188 12.9192 13.1744 13.1745 14.0907 14.0910 k = 0.2182-0.5257-0.3115 ( 2398 PWs) bands (ev): -5.0605 -5.0604 -3.7003 -3.7002 -2.4619 -2.4619 2.7265 2.7267 3.3424 3.3426 3.9478 3.9479 5.6368 5.6370 5.7437 5.7437 6.3116 6.3118 6.9394 6.9394 7.5816 7.5820 8.0913 8.0913 11.0278 11.0279 12.8712 12.8719 13.1304 13.1308 14.0863 14.0866 k = 0.2273-0.5476-0.3245 ( 2395 PWs) bands (ev): -5.0041 -5.0041 -3.6525 -3.6524 -2.4190 -2.4190 2.7235 2.7236 3.3288 3.3290 3.8433 3.8434 5.5542 5.5543 5.6987 5.6987 6.1932 6.1933 6.9006 6.9006 7.5454 7.5457 8.0700 8.0700 10.9433 10.9433 12.7790 12.7797 13.1286 13.1290 14.0317 14.0319 k = 0.2364-0.5695-0.3375 ( 2404 PWs) bands (ev): -4.9458 -4.9457 -3.6032 -3.6032 -2.3754 -2.3753 2.7115 2.7115 3.2994 3.2994 3.7584 3.7584 5.4796 5.4797 5.6542 5.6542 6.0755 6.0757 6.8622 6.8622 7.5072 7.5075 8.0484 8.0484 10.8589 10.8589 12.6699 12.6706 13.1405 13.1409 13.9602 13.9604 k = 0.2455-0.5914-0.3505 ( 2404 PWs) bands (ev): -4.8855 -4.8854 -3.5525 -3.5524 -2.3310 -2.3310 2.6866 2.6866 3.2555 3.2556 3.6947 3.6947 5.4141 5.4142 5.6104 5.6104 5.9592 5.9594 6.8243 6.8243 7.4671 7.4674 8.0267 8.0267 10.7750 10.7750 12.5569 12.5575 13.1524 13.1529 13.8850 13.8851 k = 0.2545-0.6133-0.3635 ( 2405 PWs) bands (ev): -4.8233 -4.8233 -3.5004 -3.5003 -2.2861 -2.2861 2.6446 2.6446 3.2040 3.2042 3.6488 3.6488 5.3584 5.3585 5.5673 5.5673 5.8449 5.8450 6.7870 6.7870 7.4250 7.4254 8.0049 8.0049 10.6919 10.6919 12.4445 12.4451 13.1590 13.1594 13.8107 13.8109 k = 0.2636-0.6352-0.3765 ( 2403 PWs) bands (ev): -4.7594 -4.7593 -3.4469 -3.4468 -2.2409 -2.2409 2.5826 2.5826 3.1532 3.1534 3.6149 3.6150 5.3129 5.3130 5.5251 5.5251 5.7332 5.7334 6.7504 6.7504 7.3811 7.3814 7.9831 7.9831 10.6097 10.6097 12.3344 12.3350 13.1571 13.1574 13.7405 13.7406 k = 0.2727-0.6571-0.3894 ( 2406 PWs) bands (ev): -4.6936 -4.6936 -3.3923 -3.3922 -2.1955 -2.1955 2.5009 2.5009 3.1076 3.1078 3.5882 3.5882 5.2772 5.2773 5.4839 5.4839 5.6252 5.6254 6.7145 6.7145 7.3353 7.3357 7.9614 7.9614 10.5286 10.5286 12.2277 12.2282 13.1441 13.1444 13.6767 13.6767 k = 0.2818-0.6790-0.4024 ( 2404 PWs) bands (ev): -4.6262 -4.6262 -3.3365 -3.3364 -2.1503 -2.1502 2.4029 2.4029 3.0664 3.0666 3.5658 3.5659 5.2499 5.2499 5.4437 5.4437 5.5230 5.5231 6.6795 6.6795 7.2878 7.2881 7.9400 7.9400 10.4487 10.4487 12.1247 12.1252 13.1182 13.1185 13.6215 13.6215 k = 0.2909-0.7009-0.4154 ( 2402 PWs) bands (ev): -4.5573 -4.5572 -3.2798 -3.2797 -2.1053 -2.1053 2.2932 2.2933 3.0264 3.0266 3.5469 3.5470 5.2269 5.2270 5.4046 5.4047 5.4305 5.4307 6.6454 6.6454 7.2386 7.2389 7.9188 7.9188 10.3701 10.3701 12.0258 12.0264 13.0787 13.0791 13.5758 13.5759 k = 0.3000-0.7228-0.4284 ( 2402 PWs) bands (ev): -4.4868 -4.4867 -3.2222 -3.2220 -2.0610 -2.0610 2.1762 2.1762 2.9843 2.9845 3.5312 3.5313 5.1976 5.1978 5.3582 5.3582 5.3669 5.3669 6.6123 6.6123 7.1879 7.1882 7.8980 7.8980 10.2928 10.2929 11.9313 11.9318 13.0266 13.0269 13.5392 13.5393 k = 0.3091-0.7447-0.4414 ( 2395 PWs) bands (ev): -4.4149 -4.4148 -3.1638 -3.1637 -2.0176 -2.0175 2.0549 2.0550 2.9377 2.9379 3.5185 3.5187 5.1470 5.1473 5.3212 5.3212 5.3303 5.3303 6.5802 6.5802 7.1358 7.1360 7.8776 7.8776 10.2171 10.2172 11.8411 11.8416 12.9642 12.9645 13.5098 13.5099 k = 0.3182-0.7666-0.4543 ( 2394 PWs) bands (ev): -4.3418 -4.3417 -3.1048 -3.1047 -1.9753 -1.9753 1.9318 1.9319 2.8859 2.8860 3.5080 3.5082 5.0784 5.0788 5.2950 5.2950 5.3157 5.3158 6.5493 6.5493 7.0824 7.0827 7.8577 7.8577 10.1430 10.1431 11.7555 11.7560 12.8944 12.8947 13.4850 13.4852 k = 0.3273-0.7885-0.4673 ( 2392 PWs) bands (ev): -4.2676 -4.2675 -3.0454 -3.0453 -1.9347 -1.9346 1.8085 1.8086 2.8289 2.8290 3.4986 3.4988 5.0063 5.0066 5.2612 5.2612 5.3272 5.3272 6.5196 6.5196 7.0281 7.0284 7.8384 7.8384 10.0706 10.0707 11.6743 11.6748 12.8197 12.8200 13.4628 13.4631 k = 0.3364-0.8105-0.4803 ( 2390 PWs) bands (ev): -4.1925 -4.1924 -2.9858 -2.9856 -1.8959 -1.8959 1.6864 1.6864 2.7677 2.7678 3.4886 3.4889 4.9383 4.9386 5.2288 5.2288 5.3477 5.3478 6.4911 6.4911 6.9731 6.9733 7.8197 7.8197 10.0001 10.0001 11.5977 11.5982 12.7424 12.7426 13.4416 13.4420 k = 0.3455-0.8324-0.4933 ( 2388 PWs) bands (ev): -4.1165 -4.1164 -2.9261 -2.9259 -1.8595 -1.8595 1.5664 1.5665 2.7034 2.7035 3.4764 3.4767 4.8780 4.8783 5.1979 5.1979 5.3737 5.3738 6.4639 6.4639 6.9177 6.9179 7.8017 7.8017 9.9315 9.9315 11.5256 11.5260 12.6640 12.6642 13.4201 13.4205 k = 0.3545-0.8543-0.5063 ( 2390 PWs) bands (ev): -4.0401 -4.0400 -2.8666 -2.8665 -1.8259 -1.8258 1.4494 1.4495 2.6374 2.6375 3.4605 3.4608 4.8275 4.8278 5.1685 5.1685 5.4029 5.4030 6.4381 6.4381 6.8623 6.8625 7.7844 7.7844 9.8650 9.8650 11.4579 11.4583 12.5858 12.5860 13.3976 13.3981 k = 0.3636-0.8762-0.5192 ( 2385 PWs) bands (ev): -3.9633 -3.9632 -2.8076 -2.8074 -1.7954 -1.7953 1.3362 1.3362 2.5709 2.5710 3.4396 3.4399 4.7881 4.7884 5.1408 5.1408 5.4336 5.4338 6.4136 6.4136 6.8074 6.8076 7.7679 7.7679 9.8007 9.8007 11.3946 11.3950 12.5089 12.5091 13.3737 13.3743 k = 0.3727-0.8981-0.5322 ( 2377 PWs) bands (ev): -3.8865 -3.8864 -2.7493 -2.7491 -1.7684 -1.7683 1.2273 1.2273 2.5051 2.5052 3.4131 3.4134 4.7604 4.7606 5.1146 5.1146 5.4645 5.4647 6.3905 6.3905 6.7537 6.7538 7.7523 7.7523 9.7389 9.7389 11.3356 11.3359 12.4341 12.4343 13.3485 13.3491 k = 0.3818-0.9200-0.5452 ( 2377 PWs) bands (ev): -3.8100 -3.8099 -2.6920 -2.6918 -1.7454 -1.7453 1.1234 1.1234 2.4410 2.4410 3.3809 3.3811 4.7443 4.7444 5.0902 5.0902 5.4942 5.4943 6.3689 6.3689 6.7016 6.7018 7.7376 7.7376 9.6797 9.6797 11.2808 11.2812 12.3620 12.3621 13.3223 13.3228 k = 0.3909-0.9419-0.5582 ( 2379 PWs) bands (ev): -3.7343 -3.7342 -2.6361 -2.6359 -1.7266 -1.7266 1.0251 1.0251 2.3795 2.3795 3.3433 3.3436 4.7394 4.7395 5.0674 5.0674 5.5213 5.5214 6.3487 6.3487 6.6521 6.6522 7.7237 7.7237 9.6233 9.6233 11.2302 11.2305 12.2932 12.2933 13.2956 13.2962 k = 0.4000-0.9638-0.5712 ( 2374 PWs) bands (ev): -3.6597 -3.6596 -2.5820 -2.5818 -1.7124 -1.7123 0.9329 0.9329 2.3213 2.3214 3.3015 3.3017 4.7447 4.7448 5.0463 5.0463 5.5445 5.5447 6.3301 6.3301 6.6059 6.6060 7.7109 7.7109 9.5699 9.5700 11.1837 11.1841 12.2282 12.2284 13.2692 13.2697 k = 0.4091-0.9857-0.5842 ( 2374 PWs) bands (ev): -3.5868 -3.5867 -2.5300 -2.5298 -1.7028 -1.7028 0.8473 0.8473 2.2673 2.2673 3.2567 3.2569 4.7590 4.7591 5.0270 5.0270 5.5626 5.5628 6.3129 6.3130 6.5639 6.5640 7.6990 7.6990 9.5198 9.5199 11.1413 11.1416 12.1676 12.1678 13.2437 13.2442 k = 0.4182-1.0076-0.5971 ( 2375 PWs) bands (ev): -3.5163 -3.5162 -2.4805 -2.4803 -1.6979 -1.6978 0.7687 0.7687 2.2178 2.2178 3.2104 3.2105 4.7809 4.7809 5.0095 5.0095 5.5745 5.5748 6.2974 6.2974 6.5270 6.5270 7.6882 7.6882 9.4733 9.4733 11.1030 11.1033 12.1117 12.1118 13.2195 13.2200 k = 0.4273-1.0295-0.6101 ( 2375 PWs) bands (ev): -3.4489 -3.4488 -2.4341 -2.4339 -1.6973 -1.6972 0.6976 0.6976 2.1733 2.1734 3.1640 3.1641 4.8088 4.8088 4.9937 4.9937 5.5795 5.5797 6.2834 6.2834 6.4958 6.4958 7.6785 7.6785 9.4305 9.4305 11.0686 11.0689 12.0608 12.0610 13.1972 13.1976 k = 0.4364-1.0514-0.6231 ( 2379 PWs) bands (ev): -3.3854 -3.3853 -2.3912 -2.3910 -1.7007 -1.7006 0.6342 0.6342 2.1342 2.1342 3.1191 3.1192 4.8413 4.8414 4.9798 4.9798 5.5771 5.5774 6.2711 6.2711 6.4707 6.4707 7.6698 7.6698 9.3918 9.3919 11.0383 11.0385 12.0153 12.0154 13.1771 13.1774 k = 0.4455-1.0733-0.6361 ( 2376 PWs) bands (ev): -3.3268 -3.3267 -2.3523 -2.3521 -1.7073 -1.7072 0.5789 0.5789 2.1005 2.1005 3.0770 3.0770 4.8769 4.8770 4.9677 4.9677 5.5678 5.5680 6.2603 6.2603 6.4515 6.4515 7.6623 7.6623 9.3576 9.3576 11.0119 11.0121 11.9753 11.9754 13.1593 13.1595 k = 0.4545-1.0952-0.6491 ( 2384 PWs) bands (ev): -3.2743 -3.2742 -2.3180 -2.3178 -1.7163 -1.7162 0.5318 0.5318 2.0723 2.0723 3.0389 3.0389 4.9138 4.9139 4.9574 4.9575 5.5525 5.5527 6.2512 6.2512 6.4377 6.4377 7.6559 7.6559 9.3279 9.3279 10.9896 10.9897 11.9412 11.9413 13.1440 13.1442 k = 0.4636-1.1171-0.6620 ( 2386 PWs) bands (ev): -3.2290 -3.2289 -2.2888 -2.2886 -1.7263 -1.7262 0.4931 0.4931 2.0495 2.0495 3.0060 3.0061 4.9480 4.9481 4.9512 4.9513 5.5331 5.5333 6.2437 6.2437 6.4285 6.4285 7.6506 7.6506 9.3032 9.3033 10.9712 10.9714 11.9131 11.9131 13.1314 13.1316 k = 0.4727-1.1390-0.6750 ( 2388 PWs) bands (ev): -3.1920 -3.1920 -2.2653 -2.2651 -1.7362 -1.7361 0.4629 0.4629 2.0321 2.0321 2.9794 2.9794 4.9423 4.9423 4.9839 4.9840 5.5121 5.5123 6.2378 6.2378 6.4228 6.4228 7.6465 7.6465 9.2838 9.2838 10.9569 10.9570 11.8910 11.8911 13.1215 13.1216 k = 0.4818-1.1609-0.6880 ( 2388 PWs) bands (ev): -3.1646 -3.1646 -2.2479 -2.2478 -1.7445 -1.7444 0.4413 0.4413 2.0198 2.0198 2.9597 2.9598 4.9377 4.9377 5.0117 5.0118 5.4929 5.4931 6.2337 6.2337 6.4196 6.4196 7.6435 7.6435 9.2697 9.2697 10.9467 10.9468 11.8752 11.8753 13.1144 13.1145 k = 0.4909-1.1828-0.7010 ( 2391 PWs) bands (ev): -3.1478 -3.1477 -2.2373 -2.2372 -1.7501 -1.7500 0.4283 0.4283 2.0125 2.0125 2.9477 2.9477 4.9348 4.9349 5.0304 5.0305 5.4792 5.4793 6.2312 6.2312 6.4180 6.4181 7.6417 7.6417 9.2611 9.2611 10.9406 10.9406 11.8657 11.8658 13.1102 13.1102 k = 0.5000-1.2047-0.7140 ( 2390 PWs) bands (ev): -3.1421 -3.1421 -2.2337 -2.2337 -1.7520 -1.7520 0.4240 0.4240 2.0101 2.0101 2.9436 2.9436 4.9339 4.9339 5.0371 5.0371 5.4742 5.4742 6.2303 6.2303 6.4176 6.4176 7.6412 7.6412 9.2583 9.2583 10.9386 10.9386 11.8626 11.8626 13.1088 13.1088 k = 0.5000-1.2047-0.7140 ( 2390 PWs) bands (ev): -3.1421 -3.1421 -2.2337 -2.2337 -1.7520 -1.7520 0.4240 0.4240 2.0101 2.0101 2.9436 2.9436 4.9339 4.9339 5.0371 5.0371 5.4742 5.4742 6.2303 6.2303 6.4176 6.4176 7.6412 7.6412 9.2583 9.2583 10.9386 10.9386 11.8626 11.8626 13.1088 13.1088 k = 0.5000-1.1913-0.7367 ( 2388 PWs) bands (ev): -3.1412 -3.1412 -2.2330 -2.2330 -1.7516 -1.7515 0.4250 0.4250 2.0112 2.0112 2.9445 2.9445 4.9134 4.9135 5.0496 5.0498 5.4729 5.4729 6.2203 6.2206 6.4234 6.4236 7.6353 7.6354 9.2669 9.2669 10.9430 10.9431 11.8664 11.8664 13.1043 13.1045 k = 0.5000-1.1778-0.7594 ( 2382 PWs) bands (ev): -3.1388 -3.1388 -2.2310 -2.2309 -1.7502 -1.7501 0.4281 0.4281 2.0147 2.0147 2.9470 2.9470 4.8659 4.8661 5.0737 5.0739 5.4687 5.4688 6.1939 6.1943 6.4381 6.4384 7.6179 7.6181 9.2923 9.2924 10.9565 10.9565 11.8776 11.8776 13.0913 13.0918 k = 0.5000-1.1643-0.7822 ( 2382 PWs) bands (ev): -3.1347 -3.1347 -2.2277 -2.2276 -1.7479 -1.7477 0.4332 0.4332 2.0205 2.0205 2.9511 2.9511 4.8032 4.8034 5.0983 5.0985 5.4614 5.4615 6.1567 6.1572 6.4565 6.4570 7.5894 7.5897 9.3337 9.3337 10.9790 10.9791 11.8948 11.8949 13.0710 13.0717 k = 0.5000-1.1508-0.8049 ( 2382 PWs) bands (ev): -3.1290 -3.1290 -2.2231 -2.2229 -1.7448 -1.7445 0.4404 0.4404 2.0285 2.0286 2.9568 2.9568 4.7286 4.7287 5.1212 5.1215 5.4502 5.4504 6.1130 6.1135 6.4755 6.4761 7.5502 7.5506 9.3893 9.3894 11.0108 11.0109 11.9161 11.9161 13.0457 13.0465 k = 0.5000-1.1374-0.8276 ( 2380 PWs) bands (ev): -3.1217 -3.1216 -2.2172 -2.2169 -1.7407 -1.7404 0.4496 0.4496 2.0389 2.0390 2.9641 2.9641 4.6433 4.6435 5.1425 5.1429 5.4342 5.4343 6.0658 6.0664 6.4936 6.4941 7.5011 7.5016 9.4574 9.4574 11.0521 11.0522 11.9383 11.9384 13.0189 13.0198 k = 0.5000-1.1239-0.8504 ( 2384 PWs) bands (ev): -3.1128 -3.1127 -2.2100 -2.2096 -1.7359 -1.7355 0.4608 0.4608 2.0516 2.0517 2.9729 2.9729 4.5485 4.5487 5.1629 5.1633 5.4121 5.4122 6.0177 6.0184 6.5100 6.5106 7.4428 7.4434 9.5356 9.5356 11.1032 11.1033 11.9573 11.9574 12.9956 12.9964 k = 0.5000-1.1104-0.8731 ( 2378 PWs) bands (ev): -3.1023 -3.1023 -2.2015 -2.2011 -1.7302 -1.7298 0.4741 0.4741 2.0666 2.0667 2.9831 2.9832 4.4453 4.4454 5.1827 5.1832 5.3825 5.3826 5.9711 5.9717 6.5248 6.5254 7.3763 7.3769 9.6215 9.6216 11.1646 11.1647 11.9685 11.9686 12.9813 12.9822 k = 0.5000-1.0969-0.8959 ( 2384 PWs) bands (ev): -3.0903 -3.0903 -2.1918 -2.1913 -1.7238 -1.7233 0.4894 0.4894 2.0838 2.0839 2.9946 2.9946 4.3348 4.3349 5.2023 5.2031 5.3441 5.3444 5.9279 5.9285 6.5378 6.5386 7.3023 7.3031 9.7128 9.7129 11.2367 11.2369 11.9668 11.9669 12.9815 12.9823 k = 0.5000-1.0835-0.9186 ( 2372 PWs) bands (ev): -3.0768 -3.0768 -2.1810 -2.1804 -1.7168 -1.7162 0.5067 0.5067 2.1034 2.1035 3.0072 3.0072 4.2183 4.2185 5.2214 5.2228 5.2965 5.2974 5.8897 5.8903 6.5494 6.5502 7.2220 7.2229 9.8073 9.8074 11.3201 11.3204 11.9490 11.9491 13.0000 13.0008 k = 0.5000-1.0700-0.9413 ( 2376 PWs) bands (ev): -3.0619 -3.0619 -2.1690 -2.1684 -1.7091 -1.7085 0.5260 0.5260 2.1251 2.1253 3.0206 3.0207 4.0972 4.0974 5.2241 5.2278 5.2541 5.2573 5.8573 5.8578 6.5596 6.5605 7.1360 7.1370 9.9029 9.9030 11.4151 11.4153 11.9139 11.9141 13.0380 13.0388 k = 0.5000-1.0565-0.9641 ( 2374 PWs) bands (ev): -3.0456 -3.0455 -2.1559 -2.1552 -1.7010 -1.7003 0.5473 0.5473 2.1492 2.1493 3.0345 3.0345 3.9729 3.9731 5.1647 5.1660 5.2700 5.2709 5.8305 5.8310 6.5687 6.5697 7.0454 7.0466 9.9978 9.9980 11.5217 11.5220 11.8633 11.8635 13.0941 13.0949 k = 0.5000-1.0430-0.9868 ( 2372 PWs) bands (ev): -3.0279 -3.0279 -2.1418 -2.1411 -1.6924 -1.6916 0.5705 0.5705 2.1754 2.1755 3.0481 3.0481 3.8470 3.8471 5.0894 5.0903 5.2929 5.2933 5.8085 5.8090 6.5766 6.5778 6.9511 6.9525 10.0909 10.0910 11.6398 11.6403 11.7999 11.8003 13.1652 13.1660 k = 0.5000-1.0296-1.0095 ( 2370 PWs) bands (ev): -3.0090 -3.0089 -2.1268 -2.1260 -1.6835 -1.6826 0.5957 0.5957 2.2039 2.2040 3.0601 3.0603 3.7214 3.7216 5.0068 5.0075 5.3174 5.3176 5.7902 5.7906 6.5833 6.5849 6.8541 6.8560 10.1812 10.1813 11.7254 11.7263 11.7706 11.7715 13.2477 13.2485 k = 0.5000-1.0161-1.0323 ( 2372 PWs) bands (ev): -2.9889 -2.9888 -2.1109 -2.1100 -1.6743 -1.6734 0.6228 0.6229 2.2345 2.2346 3.0683 3.0684 3.5994 3.5996 4.9189 4.9195 5.3433 5.3434 5.7743 5.7747 6.5876 6.5901 6.7564 6.7591 10.2684 10.2685 11.6475 11.6476 11.9101 11.9102 13.3382 13.3390 k = 0.5000-1.0026-1.0550 ( 2364 PWs) bands (ev): -2.9676 -2.9676 -2.0942 -2.0932 -1.6651 -1.6641 0.6519 0.6519 2.2673 2.2675 3.0674 3.0675 3.4868 3.4871 4.8273 4.8278 5.3706 5.3706 5.7597 5.7600 6.5820 6.5866 6.6656 6.6706 10.3523 10.3524 11.5646 11.5646 12.0593 12.0595 13.4338 13.4347 k = 0.5000-0.9891-1.0777 ( 2360 PWs) bands (ev): -2.9454 -2.9454 -2.0767 -2.0757 -1.6559 -1.6548 0.6828 0.6828 2.3022 2.3024 3.0469 3.0471 3.3947 3.3949 4.7334 4.7339 5.3992 5.3993 5.7453 5.7456 6.5270 6.5304 6.6268 6.6306 10.4331 10.4333 11.4797 11.4798 12.2165 12.2167 13.5321 13.5330 k = 0.5000-0.9757-1.1005 ( 2354 PWs) bands (ev): -2.9223 -2.9223 -2.0587 -2.0576 -1.6469 -1.6457 0.7156 0.7156 2.3392 2.3394 2.9933 2.9935 3.3370 3.3372 4.6383 4.6387 5.4291 5.4293 5.7303 5.7306 6.4330 6.4344 6.6279 6.6297 10.5113 10.5115 11.3946 11.3947 12.3799 12.3801 13.6308 13.6318 k = 0.5000-0.9622-1.1232 ( 2356 PWs) bands (ev): -2.8985 -2.8984 -2.0402 -2.0389 -1.6382 -1.6369 0.7502 0.7502 2.3783 2.3785 2.9056 2.9058 3.3152 3.3154 4.5430 4.5434 5.4603 5.4605 5.7138 5.7141 6.3327 6.3335 6.6349 6.6361 10.5872 10.5874 11.3106 11.3107 12.5474 12.5477 13.7279 13.7293 k = 0.5000-0.9487-1.1459 ( 2360 PWs) bands (ev): -2.8740 -2.8739 -2.0213 -2.0199 -1.6300 -1.6286 0.7866 0.7867 2.4194 2.4196 2.7974 2.7976 3.3159 3.3161 4.4483 4.4488 5.4926 5.4929 5.6953 5.6956 6.2319 6.2324 6.6441 6.6449 10.6613 10.6615 11.2286 11.2288 12.7166 12.7169 13.8192 13.8217 k = 0.5000-0.9352-1.1687 ( 2360 PWs) bands (ev): -2.8491 -2.8491 -2.0021 -2.0006 -1.6225 -1.6210 0.8248 0.8249 2.4623 2.4625 2.6803 2.6805 3.3281 3.3283 4.3551 4.3556 5.5258 5.5262 5.6742 5.6746 6.1323 6.1327 6.6548 6.6554 10.7340 10.7343 11.1497 11.1499 12.8838 12.8841 13.8710 13.8732 k = 0.5000-0.9218-1.1914 ( 2356 PWs) bands (ev): -2.8240 -2.8239 -1.9828 -1.9812 -1.6158 -1.6141 0.8648 0.8648 2.5059 2.5066 2.5609 2.5617 3.3460 3.3461 4.2641 4.2646 5.5591 5.5598 5.6504 5.6510 6.0351 6.0355 6.6671 6.6676 10.8056 10.8061 11.0745 11.0749 13.0437 13.0440 13.8819 13.8828 k = 0.5000-0.9083-1.2142 ( 2356 PWs) bands (ev): -2.7989 -2.7988 -1.9635 -1.9618 -1.6100 -1.6083 0.9065 0.9065 2.4386 2.4389 2.5551 2.5556 3.3667 3.3668 4.1760 4.1765 5.5882 5.5897 5.6267 5.6280 5.9417 5.9421 6.6809 6.6813 10.8757 10.8767 11.0041 11.0051 13.1875 13.1878 13.8978 13.8983 k = 0.5000-0.8948-1.2369 ( 2364 PWs) bands (ev): -2.7740 -2.7740 -1.9443 -1.9425 -1.6055 -1.6035 0.9499 0.9499 2.3205 2.3206 2.6033 2.6037 3.3887 3.3888 4.0915 4.0920 5.5817 5.5828 5.6338 5.6347 5.8549 5.8554 6.6963 6.6966 10.9219 10.9257 10.9599 10.9635 13.3018 13.3021 13.9347 13.9352 k = 0.5000-0.8813-1.2596 ( 2368 PWs) bands (ev): -2.7497 -2.7496 -1.9255 -1.9235 -1.6022 -1.6001 0.9949 0.9949 2.2049 2.2050 2.6535 2.6538 3.4109 3.4110 4.0110 4.0116 5.5481 5.5488 5.6526 5.6529 5.7846 5.7850 6.7133 6.7136 10.8710 10.8720 11.0233 11.0243 13.3728 13.3730 14.0061 14.0065 k = 0.5000-0.8679-1.2824 ( 2366 PWs) bands (ev): -2.7263 -2.7262 -1.9073 -1.9051 -1.6003 -1.5981 1.0416 1.0416 2.0929 2.0930 2.7052 2.7055 3.4325 3.4327 3.9354 3.9359 5.5079 5.5085 5.6302 5.6308 5.7633 5.7633 6.7319 6.7322 10.8155 10.8162 11.0946 11.0952 13.3982 13.3984 14.1129 14.1136 k = 0.5000-0.8544-1.3051 ( 2366 PWs) bands (ev): -2.7041 -2.7040 -1.8898 -1.8874 -1.6000 -1.5975 1.0898 1.0898 1.9853 1.9853 2.7582 2.7585 3.4530 3.4531 3.8651 3.8657 5.4628 5.4635 5.5691 5.5700 5.7874 5.7875 6.7521 6.7523 10.7648 10.7653 11.1669 11.1674 13.3889 13.3891 14.2418 14.2431 k = 0.5000-0.8409-1.3278 ( 2372 PWs) bands (ev): -2.6835 -2.6834 -1.8733 -1.8707 -1.6011 -1.5984 1.1396 1.1396 1.8826 1.8826 2.8123 2.8127 3.4715 3.4716 3.8008 3.8014 5.4132 5.4139 5.5024 5.5034 5.8247 5.8248 6.7736 6.7739 10.7193 10.7198 11.2401 11.2405 13.3572 13.3573 14.3088 14.3107 k = 0.5000-0.8275-1.3506 ( 2374 PWs) bands (ev): -2.6651 -2.6650 -1.8583 -1.8554 -1.6036 -1.6007 1.1909 1.1910 1.7854 1.7854 2.8672 2.8676 3.4876 3.4877 3.7433 3.7439 5.3593 5.3600 5.4394 5.4403 5.8663 5.8664 6.7965 6.7968 10.6795 10.6799 11.3142 11.3146 13.3113 13.3114 14.2359 14.2365 k = 0.5000-0.8140-1.3733 ( 2380 PWs) bands (ev): -2.6492 -2.6492 -1.8450 -1.8419 -1.6073 -1.6041 1.2437 1.2438 1.6942 1.6943 2.9224 2.9228 3.5006 3.5008 3.6932 3.6938 5.3014 5.3019 5.3827 5.3836 5.9100 5.9102 6.8206 6.8208 10.6452 10.6456 11.3893 11.3896 13.2562 13.2563 14.1529 14.1532 k = 0.5000-0.8005-1.3960 ( 2380 PWs) bands (ev): -2.6365 -2.6365 -1.8343 -1.8309 -1.6116 -1.6081 1.2980 1.2981 1.6096 1.6098 2.9774 2.9778 3.5101 3.5103 3.6514 3.6520 5.2394 5.2398 5.3339 5.3347 5.9553 5.9555 6.8456 6.8458 10.6165 10.6169 11.4654 11.4657 13.1949 13.1950 14.0687 14.0690 k = 0.5000-0.7870-1.4188 ( 2378 PWs) bands (ev): -2.6275 -2.6274 -1.8270 -1.8234 -1.6156 -1.6119 1.3535 1.3537 1.5321 1.5323 3.0313 3.0318 3.5158 3.5160 3.6189 3.6195 5.1736 5.1737 5.2937 5.2945 6.0018 6.0020 6.8715 6.8717 10.5934 10.5937 11.5426 11.5429 13.1294 13.1295 13.9853 13.9855 k = 0.5000-0.7736-1.4415 ( 2376 PWs) bands (ev): -2.6227 -2.6226 -1.8242 -1.8205 -1.6183 -1.6145 1.4094 1.4100 1.4626 1.4633 3.0830 3.0835 3.5175 3.5177 3.5970 3.5976 5.1040 5.1041 5.2629 5.2636 6.0491 6.0493 6.8979 6.8981 10.5757 10.5760 11.6207 11.6211 13.0610 13.0612 13.9035 13.9036 k = 0.5000-0.7601-1.4642 ( 2378 PWs) bands (ev): -2.6225 -2.6225 -1.8272 -1.8235 -1.6186 -1.6148 1.3972 1.3977 1.4709 1.4714 3.1311 3.1316 3.5153 3.5156 3.5869 3.5875 5.0311 5.0312 5.2416 5.2423 6.0971 6.0974 6.9246 6.9248 10.5632 10.5636 11.6999 11.7002 12.9911 12.9912 13.8239 13.8241 k = 0.5000-0.7466-1.4870 ( 2378 PWs) bands (ev): -2.6276 -2.6275 -1.8367 -1.8333 -1.6154 -1.6119 1.3433 1.3435 1.5304 1.5307 3.1742 3.1748 3.5096 3.5099 3.5900 3.5906 4.9552 4.9554 5.2299 5.2306 6.1458 6.1461 6.9515 6.9517 10.5559 10.5563 11.7799 11.7802 12.9205 12.9206 13.7471 13.7472 k = 0.8244-0.6820-1.3689 ( 2378 PWs) bands (ev): -2.6276 -2.6275 -1.8367 -1.8333 -1.6154 -1.6119 1.3433 1.3435 1.5304 1.5307 3.1742 3.1748 3.5096 3.5099 3.5900 3.5906 4.9552 4.9554 5.2299 5.2306 6.1458 6.1461 6.9515 6.9517 10.5559 10.5563 11.7799 11.7802 12.9205 12.9206 13.7471 13.7472 k = 0.8192-0.6694-1.3459 ( 2378 PWs) bands (ev): -2.6383 -2.6383 -1.8535 -1.8504 -1.6084 -1.6053 1.2964 1.2965 1.5927 1.5928 3.2118 3.2124 3.5004 3.5009 3.6076 3.6082 4.8758 4.8760 5.2276 5.2284 6.1956 6.1959 6.9787 6.9789 10.5536 10.5540 11.8616 11.8619 12.8492 12.8494 13.6724 13.6725 k = 0.8139-0.6568-1.3228 ( 2372 PWs) bands (ev): -2.6550 -2.6550 -1.8771 -1.8744 -1.5981 -1.5954 1.2578 1.2579 1.6565 1.6566 3.2436 3.2443 3.4887 3.4892 3.6393 3.6399 4.7943 4.7944 5.2346 5.2354 6.2457 6.2460 7.0055 7.0057 10.5562 10.5566 11.9436 11.9439 12.7793 12.7794 13.6012 13.6013 k = 0.8087-0.6441-1.2998 ( 2370 PWs) bands (ev): -2.6779 -2.6778 -1.9068 -1.9046 -1.5853 -1.5829 1.2278 1.2279 1.7217 1.7219 3.2708 3.2717 3.4753 3.4759 3.6831 3.6836 4.7111 4.7113 5.2502 5.2510 6.2960 6.2963 7.0317 7.0319 10.5635 10.5639 12.0250 12.0254 12.7120 12.7121 13.5337 13.5339 k = 0.8035-0.6315-1.2768 ( 2368 PWs) bands (ev): -2.7068 -2.7067 -1.9421 -1.9402 -1.5706 -1.5686 1.2063 1.2064 1.7886 1.7887 3.2953 3.2963 3.4620 3.4628 3.7360 3.7365 4.6269 4.6271 5.2738 5.2746 6.3463 6.3467 7.0572 7.0574 10.5754 10.5757 12.1044 12.1047 12.6493 12.6495 13.4702 13.4703 k = 0.7982-0.6189-1.2537 ( 2368 PWs) bands (ev): -2.7418 -2.7417 -1.9823 -1.9807 -1.5548 -1.5531 1.1933 1.1933 1.8569 1.8570 3.3176 3.3188 3.4512 3.4521 3.7950 3.7955 4.5427 4.5429 5.3047 5.3054 6.3966 6.3970 7.0817 7.0819 10.5915 10.5918 12.1782 12.1785 12.5952 12.5953 13.4107 13.4109 k = 0.7930-0.6063-1.2307 ( 2370 PWs) bands (ev): -2.7825 -2.7824 -2.0268 -2.0255 -1.5385 -1.5371 1.1885 1.1886 1.9269 1.9269 3.3365 3.3378 3.4468 3.4479 3.8570 3.8575 4.4600 4.4602 5.3419 5.3427 6.4466 6.4470 7.1049 7.1051 10.6118 10.6121 12.2380 12.2384 12.5582 12.5584 13.3554 13.3556 k = 0.7878-0.5937-1.2077 ( 2376 PWs) bands (ev): -2.8288 -2.8286 -2.0753 -2.0741 -1.5224 -1.5212 1.1918 1.1919 1.9983 1.9984 3.3481 3.3493 3.4547 3.4558 3.9178 3.9183 4.3820 4.3822 5.3849 5.3856 6.4962 6.4966 7.1267 7.1269 10.6360 10.6363 12.2682 12.2685 12.5546 12.5548 13.3042 13.3044 k = 0.7825-0.5811-1.1846 ( 2374 PWs) bands (ev): -2.8800 -2.8799 -2.1272 -2.1262 -1.5069 -1.5059 1.2030 1.2030 2.0714 2.0715 3.3510 3.3520 3.4777 3.4785 3.9693 3.9696 4.3163 4.3165 5.4329 5.4336 6.5453 6.5457 7.1470 7.1472 10.6640 10.6643 12.2600 12.2602 12.5932 12.5933 13.2571 13.2573 k = 0.7773-0.5685-1.1616 ( 2376 PWs) bands (ev): -2.9359 -2.9358 -2.1823 -2.1815 -1.4925 -1.4916 1.2216 1.2217 2.1460 2.1461 3.3493 3.3499 3.5124 3.5129 3.9932 3.9934 4.2806 4.2810 5.4853 5.4860 6.5937 6.5941 7.1655 7.1657 10.6956 10.6959 12.2273 12.2275 12.6603 12.6604 13.2141 13.2143 k = 0.7721-0.5559-1.1386 ( 2374 PWs) bands (ev): -2.9959 -2.9958 -2.2402 -2.2395 -1.4795 -1.4788 1.2476 1.2476 2.2221 2.2222 3.3472 3.3476 3.5550 3.5553 3.9707 3.9708 4.2941 4.2947 5.5415 5.5422 6.6412 6.6417 7.1822 7.1823 10.7305 10.7308 12.1852 12.1854 12.7409 12.7410 13.1748 13.1750 k = 0.7668-0.5433-1.1155 ( 2372 PWs) bands (ev): -3.0596 -3.0595 -2.3006 -2.3000 -1.4685 -1.4678 1.2804 1.2805 2.2996 2.2997 3.3471 3.3474 3.6029 3.6030 3.9131 3.9132 4.3460 4.3466 5.6010 5.6016 6.6878 6.6882 7.1969 7.1970 10.7687 10.7689 12.1409 12.1411 12.8277 12.8279 13.1390 13.1393 k = 0.7616-0.5307-1.0925 ( 2372 PWs) bands (ev): -3.1265 -3.1263 -2.3632 -2.3627 -1.4596 -1.4590 1.3199 1.3199 2.3784 2.3785 3.3502 3.3504 3.6526 3.6527 3.8434 3.8435 4.4159 4.4165 5.6632 5.6638 6.7332 6.7337 7.2096 7.2097 10.8099 10.8101 12.0976 12.0977 12.9172 12.9175 13.1068 13.1072 k = 0.7564-0.5181-1.0695 ( 2374 PWs) bands (ev): -3.1960 -3.1959 -2.4277 -2.4272 -1.4532 -1.4527 1.3657 1.3657 2.4583 2.4583 3.3569 3.3573 3.6873 3.6876 3.7879 3.7881 4.4941 4.4947 5.7277 5.7283 6.7774 6.7779 7.2202 7.2203 10.8539 10.8542 12.0568 12.0570 13.0043 13.0052 13.0806 13.0816 k = 0.7511-0.5055-1.0464 ( 2376 PWs) bands (ev): -3.2679 -3.2677 -2.4938 -2.4933 -1.4496 -1.4491 1.4176 1.4176 2.5387 2.5388 3.3672 3.3677 3.6508 3.6514 3.8074 3.8077 4.5767 4.5773 5.7941 5.7947 6.8202 6.8207 7.2287 7.2288 10.9006 10.9009 12.0195 12.0196 13.0356 13.0368 13.1129 13.1142 k = 0.7459-0.4929-1.0234 ( 2372 PWs) bands (ev): -3.3415 -3.3414 -2.5612 -2.5608 -1.4487 -1.4483 1.4752 1.4753 2.6190 2.6191 3.3791 3.3800 3.5823 3.5833 3.8670 3.8673 4.6620 4.6626 5.8619 5.8626 6.8616 6.8620 7.2353 7.2354 10.9498 10.9500 11.9861 11.9862 13.0126 13.0133 13.2012 13.2019 k = 0.7407-0.4803-1.0004 ( 2376 PWs) bands (ev): -3.4167 -3.4165 -2.6296 -2.6293 -1.4509 -1.4505 1.5384 1.5384 2.6978 2.6979 3.3854 3.3871 3.5218 3.5235 3.9356 3.9359 4.7490 4.7496 5.9309 5.9315 6.9014 6.9018 7.2398 7.2399 11.0011 11.0013 11.9570 11.9571 12.9861 12.9866 13.2917 13.2923 k = 0.7354-0.4677-0.9774 ( 2378 PWs) bands (ev): -3.4929 -3.4928 -2.6990 -2.6986 -1.4560 -1.4557 1.6069 1.6069 2.7725 2.7726 3.3666 3.3686 3.4969 3.4989 4.0088 4.0091 4.8371 4.8377 6.0005 6.0011 6.9397 6.9401 7.2425 7.2426 11.0545 11.0547 11.9326 11.9327 12.9589 12.9594 13.3803 13.3810 k = 0.7302-0.4550-0.9543 ( 2378 PWs) bands (ev): -3.5699 -3.5698 -2.7689 -2.7686 -1.4642 -1.4640 1.6804 1.6804 2.8376 2.8377 3.3251 3.3267 3.5123 3.5139 4.0854 4.0857 4.9259 4.9265 6.0704 6.0710 6.9765 6.9769 7.2436 7.2436 11.1095 11.1097 11.9129 11.9130 12.9313 12.9318 13.4643 13.4656 k = 0.7250-0.4424-0.9313 ( 2380 PWs) bands (ev): -3.6474 -3.6473 -2.8392 -2.8389 -1.4754 -1.4752 1.7587 1.7587 2.8823 2.8823 3.2930 3.2942 3.5463 3.5476 4.1647 4.1650 5.0151 5.0157 6.1402 6.1407 7.0119 7.0122 7.2430 7.2432 11.1659 11.1661 11.8981 11.8982 12.9033 12.9038 13.5148 13.5170 k = 0.7197-0.4298-0.9083 ( 2382 PWs) bands (ev): -3.7251 -3.7249 -2.9097 -2.9095 -1.4894 -1.4892 1.8416 1.8417 2.8919 2.8920 3.2941 3.2951 3.5898 3.5910 4.2463 4.2466 5.1045 5.1051 6.2095 6.2100 7.0458 7.0461 7.2413 7.2415 11.2234 11.2236 11.8884 11.8885 12.8756 12.8761 13.5156 13.5163 k = 0.7145-0.4172-0.8852 ( 2382 PWs) bands (ev): -3.8027 -3.8026 -2.9802 -2.9800 -1.5062 -1.5060 1.9290 1.9290 2.8634 2.8636 3.3339 3.3348 3.6403 3.6414 4.3298 4.3301 5.1937 5.1943 6.2777 6.2782 7.0786 7.0788 7.2385 7.2388 11.2816 11.2818 11.8836 11.8837 12.8486 12.8492 13.5231 13.5236 k = 0.7093-0.4046-0.8622 ( 2384 PWs) bands (ev): -3.8801 -3.8800 -3.0506 -3.0504 -1.5256 -1.5254 2.0206 2.0206 2.8097 2.8100 3.4006 3.4014 3.6968 3.6980 4.4148 4.4151 5.2826 5.2832 6.3444 6.3448 7.1103 7.1106 7.2350 7.2356 11.3401 11.3403 11.8837 11.8839 12.8233 12.8239 13.5382 13.5387 k = 0.7041-0.3920-0.8392 ( 2386 PWs) bands (ev): -3.9570 -3.9569 -3.1206 -3.1204 -1.5474 -1.5473 2.1162 2.1162 2.7434 2.7436 3.4819 3.4828 3.7589 3.7600 4.5009 4.5012 5.3709 5.3715 6.4091 6.4095 7.1411 7.1418 7.2314 7.2324 11.3984 11.3986 11.8888 11.8889 12.8005 12.8011 13.5605 13.5611 k = 0.6988-0.3794-0.8161 ( 2386 PWs) bands (ev): -4.0332 -4.0331 -3.1901 -3.1900 -1.5714 -1.5713 2.2156 2.2157 2.6712 2.6714 3.5712 3.5722 3.8259 3.8271 4.5878 4.5881 5.4584 5.4590 6.4711 6.4714 7.1705 7.1722 7.2283 7.2304 11.4561 11.4563 11.8985 11.8986 12.7810 12.7818 13.5895 13.5902 k = 0.6936-0.3668-0.7931 ( 2392 PWs) bands (ev): -4.1086 -4.1085 -3.2590 -3.2589 -1.5974 -1.5973 2.3187 2.3188 2.5965 2.5967 3.6653 3.6663 3.8977 3.8990 4.6751 4.6754 5.5449 5.5455 6.5299 6.5302 7.1954 7.1995 7.2290 7.2336 11.5127 11.5129 11.9127 11.9129 12.7659 12.7666 13.6237 13.6251 k = 0.6884-0.3542-0.7701 ( 2394 PWs) bands (ev): -4.1831 -4.1830 -3.3272 -3.3270 -1.6252 -1.6251 2.4249 2.4252 2.5211 2.5215 3.7623 3.7635 3.9739 3.9753 4.7624 4.7627 5.6303 5.6309 6.5848 6.5850 7.2070 7.2115 7.2467 7.2517 11.5677 11.5680 11.9311 11.9313 12.7557 12.7566 13.6449 13.6480 k = 0.6831-0.3416-0.7470 ( 2394 PWs) bands (ev): -4.2565 -4.2564 -3.3944 -3.3943 -1.6545 -1.6544 2.4446 2.4449 2.5359 2.5361 3.8614 3.8627 4.0541 4.0556 4.8493 4.8496 5.7144 5.7150 6.6352 6.6354 7.2090 7.2122 7.2782 7.2818 11.6207 11.6209 11.9534 11.9537 12.7514 12.7523 13.6106 13.6116 k = 0.6779-0.3290-0.7240 ( 2396 PWs) bands (ev): -4.3286 -4.3285 -3.4607 -3.4606 -1.6851 -1.6850 2.3701 2.3703 2.6487 2.6488 3.9617 3.9632 4.1380 4.1397 4.9353 4.9356 5.7970 5.7976 6.6807 6.6809 7.2097 7.2122 7.3139 7.3169 11.6712 11.6714 11.9792 11.9796 12.7534 12.7545 13.5664 13.5670 k = 0.6727-0.3164-0.7010 ( 2394 PWs) bands (ev): -4.3994 -4.3993 -3.5259 -3.5257 -1.7168 -1.7167 2.2964 2.2966 2.7647 2.7647 4.0630 4.0646 4.2252 4.2270 5.0199 5.0203 5.8781 5.8787 6.7210 6.7212 7.2114 7.2135 7.3525 7.3551 11.7191 11.7193 12.0080 12.0085 12.7623 12.7635 13.5197 13.5203 k = 0.6674-0.3038-0.6779 ( 2388 PWs) bands (ev): -4.4688 -4.4687 -3.5898 -3.5897 -1.7494 -1.7493 2.2239 2.2241 2.8835 2.8836 4.1648 4.1666 4.3153 4.3172 5.1028 5.1032 5.9576 5.9582 6.7560 6.7562 7.2151 7.2170 7.3937 7.3961 11.7642 11.7643 12.0393 12.0399 12.7783 12.7797 13.4726 13.4732 k = 0.6622-0.2912-0.6549 ( 2392 PWs) bands (ev): -4.5367 -4.5366 -3.6525 -3.6524 -1.7827 -1.7827 2.1529 2.1531 3.0050 3.0050 4.2668 4.2687 4.4077 4.4098 5.1833 5.1837 6.0357 6.0363 6.7858 6.7860 7.2212 7.2231 7.4373 7.4396 11.8065 11.8065 12.0725 12.0731 12.8015 12.8030 13.4264 13.4270 k = 0.6570-0.2786-0.6319 ( 2388 PWs) bands (ev): -4.6030 -4.6029 -3.7138 -3.7137 -1.8165 -1.8164 2.0836 2.0837 3.1289 3.1290 4.3688 4.3708 4.5021 4.5042 5.2610 5.2614 6.1124 6.1130 6.8108 6.8110 7.2304 7.2321 7.4830 7.4852 11.8464 11.8464 12.1067 12.1074 12.8318 12.8334 13.3820 13.3828 k = 0.6517-0.2660-0.6089 ( 2390 PWs) bands (ev): -4.6676 -4.6675 -3.7737 -3.7736 -1.8506 -1.8506 2.0159 2.0161 3.2551 3.2552 4.4705 4.4725 4.5978 4.5999 5.3354 5.3358 6.1879 6.1884 6.8315 6.8318 7.2428 7.2444 7.5304 7.5326 11.8843 11.8844 12.1410 12.1418 12.8687 12.8705 13.3406 13.3415 k = 0.6465-0.2533-0.5858 ( 2392 PWs) bands (ev): -4.7304 -4.7303 -3.8320 -3.8319 -1.8848 -1.8848 1.9501 1.9502 3.3834 3.3835 4.5715 4.5735 4.6943 4.6964 5.4061 5.4065 6.2625 6.2630 6.8487 6.8489 7.2587 7.2603 7.5789 7.5810 11.9210 11.9211 12.1743 12.1752 12.9117 12.9137 13.3031 13.3042 k = 0.6413-0.2407-0.5628 ( 2390 PWs) bands (ev): -4.7915 -4.7914 -3.8888 -3.8887 -1.9190 -1.9190 1.8862 1.8863 3.5137 3.5137 4.6714 4.6734 4.7912 4.7933 5.4728 5.4732 6.3365 6.3370 6.8630 6.8632 7.2781 7.2797 7.6281 7.6301 11.9571 11.9573 12.2054 12.2063 12.9599 12.9622 13.2706 13.2720 k = 0.6360-0.2281-0.5398 ( 2390 PWs) bands (ev): -4.8507 -4.8506 -3.9439 -3.9438 -1.9530 -1.9530 1.8242 1.8244 3.6456 3.6456 4.7696 4.7715 4.8878 4.8898 5.5353 5.5357 6.4101 6.4106 6.8752 6.8754 7.3011 7.3026 7.6773 7.6793 11.9936 11.9937 12.2327 12.2337 13.0122 13.0149 13.2448 13.2467 k = 0.6308-0.2155-0.5167 ( 2392 PWs) bands (ev): -4.9079 -4.9079 -3.9974 -3.9973 -1.9867 -1.9867 1.7643 1.7644 3.7790 3.7790 4.8653 4.8671 4.9839 4.9858 5.5937 5.5941 6.4838 6.4843 6.8861 6.8863 7.3275 7.3289 7.7261 7.7280 12.0310 12.0312 12.2549 12.2558 13.0666 13.0699 13.2280 13.2305 k = 0.6256-0.2029-0.4937 ( 2392 PWs) bands (ev): -4.9633 -4.9632 -4.0490 -4.0490 -2.0199 -2.0199 1.7065 1.7066 3.9137 3.9137 4.9578 4.9594 5.0791 5.0807 5.6483 5.6487 6.5577 6.5581 6.8964 6.8967 7.3569 7.3584 7.7742 7.7761 12.0701 12.0703 12.2703 12.2711 13.1178 13.1219 13.2256 13.2291 k = 0.6203-0.1903-0.4707 ( 2394 PWs) bands (ev): -5.0166 -5.0166 -4.0989 -4.0989 -2.0525 -2.0525 1.6507 1.6508 4.0494 4.0495 5.0458 5.0471 5.1729 5.1742 5.6998 5.7001 6.6319 6.6321 6.9069 6.9073 7.3893 7.3907 7.8211 7.8229 12.1114 12.1117 12.2778 12.2786 13.1547 13.1585 13.2502 13.2535 k = 0.6151-0.1777-0.4476 ( 2396 PWs) bands (ev): -5.0679 -5.0678 -4.1469 -4.1469 -2.0844 -2.0844 1.5972 1.5973 4.1859 4.1860 5.1281 5.1292 5.2651 5.2661 5.7488 5.7492 6.7061 6.7063 6.9185 6.9191 7.4242 7.4255 7.8666 7.8684 12.1552 12.1557 12.2764 12.2773 13.1753 13.1776 13.3034 13.3053 k = 0.6099-0.1651-0.4246 ( 2398 PWs) bands (ev): -5.1171 -5.1171 -4.1931 -4.1930 -2.1156 -2.1155 1.5458 1.5459 4.3229 4.3229 5.2034 5.2043 5.3552 5.3559 5.7965 5.7968 6.7797 6.7802 6.9321 6.9332 7.4613 7.4626 7.9104 7.9121 12.2016 12.2026 12.2663 12.2676 13.1927 13.1939 13.3692 13.3702 k = 0.6046-0.1525-0.4016 ( 2392 PWs) bands (ev): -5.1642 -5.1642 -4.2373 -4.2373 -2.1458 -2.1457 1.4966 1.4967 4.4600 4.4601 5.2708 5.2715 5.4428 5.4432 5.8438 5.8440 6.8515 6.8529 6.9492 6.9512 7.5004 7.5017 7.9524 7.9540 12.2377 12.2416 12.2585 12.2626 13.2132 13.2137 13.4397 13.4403 k = 0.5994-0.1399-0.3785 ( 2396 PWs) bands (ev): -5.2092 -5.2092 -4.2796 -4.2795 -2.1750 -2.1750 1.4497 1.4498 4.5969 4.5970 5.3295 5.3301 5.5271 5.5273 5.8914 5.8915 6.9168 6.9202 6.9741 6.9780 7.5413 7.5425 7.9922 7.9938 12.2164 12.2174 12.3092 12.3103 13.2373 13.2374 13.5123 13.5127 k = 0.5942-0.1273-0.3555 ( 2394 PWs) bands (ev): -5.2520 -5.2520 -4.3198 -4.3198 -2.2031 -2.2031 1.4051 1.4052 4.7332 4.7333 5.3793 5.3797 5.6074 5.6076 5.9399 5.9400 6.9645 6.9687 7.0202 7.0249 7.5839 7.5850 8.0299 8.0315 12.1816 12.1821 12.3669 12.3675 13.2641 13.2644 13.5851 13.5855 k = 0.5889-0.1147-0.3325 ( 2394 PWs) bands (ev): -5.2926 -5.2926 -4.3581 -4.3580 -2.2301 -2.2301 1.3628 1.3628 4.8683 4.8684 5.4204 5.4207 5.6831 5.6834 5.9893 5.9894 6.9983 7.0014 7.0844 7.0879 7.6282 7.6292 8.0653 8.0668 12.1395 12.1398 12.4284 12.4289 13.2924 13.2929 13.6568 13.6573 k = 0.5837-0.1021-0.3094 ( 2394 PWs) bands (ev): -5.3310 -5.3310 -4.3943 -4.3942 -2.2559 -2.2559 1.3228 1.3228 5.0016 5.0018 5.4536 5.4538 5.7536 5.7540 6.0393 6.0395 7.0314 7.0338 7.1509 7.1538 7.6742 7.6752 8.0983 8.0997 12.0912 12.0915 12.4936 12.4940 13.3208 13.3214 13.7260 13.7266 k = 0.5785-0.0895-0.2864 ( 2398 PWs) bands (ev): -5.3672 -5.3672 -4.4284 -4.4284 -2.2804 -2.2804 1.2851 1.2851 5.1324 5.1326 5.4798 5.4799 5.8186 5.8189 6.0893 6.0895 7.0676 7.0697 7.2154 7.2178 7.7219 7.7228 8.1289 8.1303 12.0375 12.0377 12.5620 12.5623 13.3479 13.3487 13.7908 13.7915 k = 0.5732-0.0769-0.2634 ( 2402 PWs) bands (ev): -5.4011 -5.4011 -4.4604 -4.4604 -2.3035 -2.3035 1.2498 1.2498 5.2596 5.2601 5.5003 5.5006 5.8780 5.8783 6.1386 6.1389 7.1079 7.1097 7.2762 7.2784 7.7714 7.7723 8.1570 8.1583 11.9791 11.9793 12.6334 12.6337 13.3725 13.3734 13.8496 13.8503 k = 0.5680-0.0642-0.2404 ( 2392 PWs) bands (ev): -5.4328 -5.4327 -4.4903 -4.4903 -2.3253 -2.3253 1.2168 1.2169 5.3814 5.3824 5.5167 5.5175 5.9322 5.9324 6.1865 6.1867 7.1522 7.1538 7.3326 7.3346 7.8227 7.8236 8.1827 8.1839 11.9167 11.9168 12.7073 12.7075 13.3937 13.3947 13.9002 13.9011 k = 0.5628-0.0516-0.2173 ( 2386 PWs) bands (ev): -5.4621 -5.4621 -4.5180 -4.5180 -2.3456 -2.3456 1.1863 1.1863 5.4885 5.4915 5.5367 5.5396 5.9819 5.9821 6.2322 6.2324 7.2000 7.2015 7.3840 7.3858 7.8754 7.8762 8.2058 8.2069 11.8510 11.8511 12.7831 12.7834 13.4107 13.4117 13.9410 13.9419 k = 0.5576-0.0390-0.1943 ( 2390 PWs) bands (ev): -5.4892 -5.4892 -4.5436 -4.5436 -2.3645 -2.3645 1.1581 1.1582 5.5266 5.5284 5.6181 5.6198 6.0288 6.0290 6.2754 6.2755 7.2503 7.2518 7.4301 7.4318 7.9289 7.9297 8.2264 8.2274 11.7829 11.7830 12.8602 12.8604 13.4230 13.4240 13.9660 13.9690 k = 0.5523-0.0264-0.1713 ( 2390 PWs) bands (ev): -5.5140 -5.5139 -4.5671 -4.5670 -2.3818 -2.3818 1.1324 1.1324 5.5355 5.5364 5.7156 5.7165 6.0751 6.0753 6.3155 6.3156 7.3023 7.3036 7.4710 7.4725 7.9825 7.9833 8.2446 8.2455 11.7134 11.7135 12.9378 12.9380 13.4306 13.4315 13.8802 13.8803 k = 0.5471-0.0138-0.1482 ( 2388 PWs) bands (ev): -5.5364 -5.5364 -4.5883 -4.5883 -2.3976 -2.3976 1.1090 1.1091 5.5404 5.5410 5.8015 5.8022 6.1237 6.1239 6.3522 6.3523 7.3546 7.3558 7.5068 7.5081 8.0354 8.0361 8.2603 8.2611 11.6438 11.6438 13.0149 13.0151 13.4336 13.4345 13.7990 13.7990 k = 0.5419-0.0012-0.1252 ( 2386 PWs) bands (ev): -5.5565 -5.5565 -4.6073 -4.6073 -2.4118 -2.4118 1.0881 1.0882 5.5433 5.5438 5.8715 5.8721 6.1769 6.1771 6.3853 6.3854 7.4060 7.4071 7.5378 7.5389 8.0865 8.0871 8.2736 8.2744 11.5753 11.5753 13.0904 13.0906 13.4325 13.4334 13.7270 13.7271 k = 0.5366 0.0114-0.1022 ( 2384 PWs) bands (ev): -5.5742 -5.5742 -4.6241 -4.6241 -2.4243 -2.4243 1.0697 1.0697 5.5451 5.5454 5.9248 5.9252 6.2352 6.2353 6.4147 6.4148 7.4551 7.4561 7.5642 7.5653 8.1346 8.1352 8.2848 8.2854 11.5095 11.5095 13.1631 13.1633 13.4283 13.4289 13.6644 13.6645 k = 0.5314 0.0240-0.0791 ( 2382 PWs) bands (ev): -5.5896 -5.5896 -4.6387 -4.6387 -2.4353 -2.4353 1.0537 1.0537 5.5460 5.5463 5.9633 5.9636 6.2957 6.2958 6.4403 6.4404 7.5008 7.5017 7.5866 7.5874 8.1787 8.1793 8.2938 8.2943 11.4480 11.4480 13.2315 13.2318 13.4217 13.4222 13.6110 13.6110 k = 0.5262 0.0366-0.0561 ( 2382 PWs) bands (ev): -5.6027 -5.6027 -4.6511 -4.6511 -2.4446 -2.4446 1.0401 1.0402 5.5464 5.5467 5.9904 5.9906 6.3543 6.3544 6.4620 6.4620 7.5418 7.5425 7.6050 7.6057 8.2179 8.2184 8.3009 8.3013 11.3924 11.3924 13.2938 13.2942 13.4143 13.4144 13.5664 13.5664 k = 0.5209 0.0492-0.0331 ( 2380 PWs) bands (ev): -5.6133 -5.6133 -4.6612 -4.6612 -2.4522 -2.4522 1.0290 1.0291 5.5465 5.5467 6.0093 6.0094 6.4070 6.4071 6.4798 6.4798 7.5769 7.5775 7.6199 7.6205 8.2512 8.2516 8.3062 8.3066 11.3443 11.3443 13.3472 13.3482 13.4075 13.4080 13.5305 13.5305 k = 0.5157 0.0618-0.0100 ( 2372 PWs) bands (ev): -5.6216 -5.6216 -4.6691 -4.6691 -2.4582 -2.4582 1.0204 1.0204 5.5465 5.5466 6.0222 6.0223 6.4508 6.4508 6.4937 6.4937 7.6051 7.6056 7.6316 7.6320 8.2779 8.2782 8.3102 8.3105 11.3051 11.3051 13.3816 13.3836 13.4104 13.4120 13.5032 13.5033 k = 0.5105 0.0744 0.0130 ( 2376 PWs) bands (ev): -5.6276 -5.6276 -4.6747 -4.6747 -2.4624 -2.4624 1.0143 1.0143 5.5463 5.5464 6.0306 6.0307 6.4831 6.4831 6.5040 6.5040 7.6252 7.6254 7.6407 7.6409 8.2969 8.2971 8.3133 8.3135 11.2762 11.2762 13.3852 13.3861 13.4357 13.4365 13.4849 13.4850 k = 0.5052 0.0870 0.0360 ( 2370 PWs) bands (ev): -5.6311 -5.6311 -4.6781 -4.6781 -2.4650 -2.4650 1.0106 1.0106 5.5462 5.5463 6.0354 6.0354 6.5018 6.5019 6.5115 6.5115 7.6362 7.6362 7.6475 7.6475 8.3073 8.3073 8.3164 8.3164 11.2584 11.2584 13.3829 13.3833 13.4526 13.4529 13.4774 13.4775 k = 0.5000 0.0996 0.0590 ( 2366 PWs) bands (ev): -5.6323 -5.6323 -4.6792 -4.6792 -2.4658 -2.4658 1.0094 1.0094 5.5462 5.5462 6.0369 6.0369 6.5069 6.5069 6.5152 6.5152 7.6393 7.6393 7.6503 7.6503 8.3099 8.3099 8.3182 8.3182 11.2524 11.2524 13.3821 13.3821 13.4558 13.4558 13.4779 13.4779 k = 0.5000 0.0996 0.0590 ( 2366 PWs) bands (ev): -5.6323 -5.6323 -4.6792 -4.6792 -2.4658 -2.4658 1.0094 1.0094 5.5462 5.5462 6.0369 6.0369 6.5069 6.5069 6.5152 6.5152 7.6393 7.6393 7.6503 7.6503 8.3099 8.3099 8.3182 8.3182 11.2524 11.2524 13.3821 13.3821 13.4558 13.4558 13.4779 13.4779 k = 0.4737 0.0944 0.0559 ( 2372 PWs) bands (ev): -5.6333 -5.6333 -4.6768 -4.6768 -2.4695 -2.4695 1.0156 1.0156 5.4964 5.4964 6.0853 6.0853 6.5070 6.5070 6.5153 6.5153 7.6389 7.6389 7.6499 7.6499 8.3102 8.3102 8.3186 8.3186 11.2518 11.2518 13.3712 13.3712 13.4552 13.4552 13.4773 13.4773 k = 0.4474 0.0891 0.0528 ( 2378 PWs) bands (ev): -5.6360 -5.6360 -4.6697 -4.6697 -2.4803 -2.4803 1.0343 1.0343 5.3812 5.3812 6.1961 6.1961 6.5072 6.5072 6.5155 6.5155 7.6378 7.6378 7.6488 7.6488 8.3113 8.3113 8.3197 8.3197 11.2499 11.2499 13.3405 13.3405 13.4533 13.4533 13.4754 13.4754 k = 0.4211 0.0839 0.0497 ( 2372 PWs) bands (ev): -5.6403 -5.6403 -4.6581 -4.6581 -2.4980 -2.4980 1.0653 1.0653 5.2397 5.2397 6.3303 6.3303 6.5075 6.5075 6.5158 6.5158 7.6361 7.6361 7.6471 7.6471 8.3131 8.3131 8.3214 8.3214 11.2467 11.2467 13.2937 13.2937 13.4503 13.4503 13.4725 13.4725 k = 0.3947 0.0787 0.0466 ( 2372 PWs) bands (ev): -5.6462 -5.6462 -4.6421 -4.6421 -2.5221 -2.5221 1.1079 1.1079 5.0871 5.0871 6.4722 6.4722 6.5081 6.5081 6.5163 6.5163 7.6336 7.6336 7.6447 7.6447 8.3155 8.3155 8.3238 8.3238 11.2421 11.2421 13.2353 13.2353 13.4462 13.4462 13.4685 13.4685 k = 0.3684 0.0734 0.0435 ( 2378 PWs) bands (ev): -5.6532 -5.6532 -4.6223 -4.6223 -2.5518 -2.5518 1.1618 1.1618 4.9294 4.9294 6.5085 6.5085 6.5169 6.5169 6.6160 6.6160 7.6307 7.6307 7.6418 7.6418 8.3184 8.3184 8.3267 8.3267 11.2361 11.2361 13.1689 13.1689 13.4412 13.4412 13.4635 13.4635 k = 0.3421 0.0682 0.0404 ( 2372 PWs) bands (ev): -5.6612 -5.6612 -4.5990 -4.5990 -2.5865 -2.5865 1.2261 1.2261 4.7690 4.7690 6.5092 6.5092 6.5175 6.5175 6.7586 6.7586 7.6273 7.6273 7.6384 7.6384 8.3218 8.3218 8.3300 8.3300 11.2287 11.2287 13.0978 13.0978 13.4354 13.4354 13.4578 13.4578 k = 0.3158 0.0629 0.0373 ( 2372 PWs) bands (ev): -5.6698 -5.6698 -4.5728 -4.5728 -2.6251 -2.6251 1.3001 1.3001 4.6073 4.6073 6.5099 6.5099 6.5183 6.5183 6.8983 6.8983 7.6234 7.6234 7.6346 7.6346 8.3256 8.3256 8.3337 8.3337 11.2196 11.2196 13.0241 13.0241 13.4290 13.4290 13.4514 13.4514 k = 0.2895 0.0577 0.0342 ( 2375 PWs) bands (ev): -5.6788 -5.6788 -4.5443 -4.5443 -2.6668 -2.6668 1.3832 1.3832 4.4450 4.4450 6.5107 6.5107 6.5190 6.5190 7.0338 7.0338 7.6194 7.6194 7.6306 7.6306 8.3295 8.3295 8.3377 8.3377 11.2090 11.2090 12.9500 12.9500 13.4222 13.4222 13.4446 13.4446 k = 0.2632 0.0524 0.0311 ( 2369 PWs) bands (ev): -5.6879 -5.6879 -4.5139 -4.5139 -2.7105 -2.7105 1.4746 1.4746 4.2827 4.2827 6.5116 6.5116 6.5199 6.5199 7.1640 7.1640 7.6152 7.6152 7.6265 7.6265 8.3337 8.3337 8.3417 8.3417 11.1968 11.1968 12.8772 12.8772 13.4151 13.4151 13.4376 13.4376 k = 0.2368 0.0472 0.0280 ( 2375 PWs) bands (ev): -5.6968 -5.6968 -4.4825 -4.4825 -2.7553 -2.7553 1.5735 1.5735 4.1208 4.1208 6.5125 6.5125 6.5207 6.5207 7.2876 7.2876 7.6109 7.6109 7.6223 7.6223 8.3378 8.3378 8.3458 8.3458 11.1831 11.1831 12.8070 12.8070 13.4079 13.4079 13.4305 13.4305 k = 0.2105 0.0420 0.0249 ( 2375 PWs) bands (ev): -5.7053 -5.7053 -4.4507 -4.4507 -2.8000 -2.8000 1.6793 1.6793 3.9598 3.9598 6.5133 6.5133 6.5216 6.5216 7.4035 7.4035 7.6068 7.6068 7.6182 7.6182 8.3418 8.3418 8.3498 8.3498 11.1682 11.1682 12.7410 12.7410 13.4009 13.4009 13.4236 13.4236 k = 0.1842 0.0367 0.0218 ( 2387 PWs) bands (ev): -5.7132 -5.7132 -4.4192 -4.4192 -2.8435 -2.8435 1.7912 1.7912 3.7999 3.7999 6.5141 6.5141 6.5223 6.5223 7.5105 7.5105 7.6028 7.6028 7.6143 7.6143 8.3456 8.3456 8.3535 8.3535 11.1523 11.1523 12.6801 12.6801 13.3943 13.3943 13.4170 13.4170 k = 0.1579 0.0315 0.0186 ( 2381 PWs) bands (ev): -5.7204 -5.7204 -4.3891 -4.3891 -2.8847 -2.8847 1.9087 1.9087 3.6414 3.6414 6.5149 6.5149 6.5231 6.5231 7.5992 7.5992 7.6072 7.6072 7.6107 7.6107 8.3492 8.3492 8.3570 8.3570 11.1360 11.1360 12.6256 12.6256 13.3881 13.3881 13.4109 13.4109 k = 0.1316 0.0262 0.0155 ( 2381 PWs) bands (ev): -5.7267 -5.7267 -4.3611 -4.3611 -2.9225 -2.9225 2.0312 2.0312 3.4848 3.4848 6.5156 6.5156 6.5238 6.5238 7.5960 7.5960 7.6075 7.6075 7.6923 7.6923 8.3523 8.3523 8.3602 8.3602 11.1199 11.1199 12.5783 12.5783 13.3827 13.3827 13.4055 13.4055 k = 0.1053 0.0210 0.0124 ( 2381 PWs) bands (ev): -5.7320 -5.7320 -4.3363 -4.3363 -2.9555 -2.9555 2.1579 2.1579 3.3304 3.3304 6.5161 6.5161 6.5243 6.5243 7.5932 7.5932 7.6048 7.6048 7.7643 7.7643 8.3550 8.3550 8.3628 8.3628 11.1050 11.1050 12.5388 12.5388 13.3780 13.3780 13.4008 13.4008 k = 0.0789 0.0157 0.0093 ( 2381 PWs) bands (ev): -5.7363 -5.7363 -4.3156 -4.3156 -2.9828 -2.9828 2.2879 2.2879 3.1791 3.1791 6.5166 6.5166 6.5248 6.5248 7.5910 7.5910 7.6027 7.6027 7.8220 7.8220 8.3572 8.3572 8.3649 8.3649 11.0921 11.0921 12.5076 12.5076 13.3742 13.3742 13.3971 13.3971 k = 0.0526 0.0105 0.0062 ( 2384 PWs) bands (ev): -5.7393 -5.7393 -4.3000 -4.3000 -3.0031 -3.0031 2.4193 2.4193 3.0325 3.0325 6.5170 6.5170 6.5252 6.5252 7.5894 7.5894 7.6011 7.6011 7.8641 7.8641 8.3588 8.3588 8.3665 8.3665 11.0821 11.0821 12.4851 12.4851 13.3715 13.3715 13.3944 13.3944 k = 0.0263 0.0052 0.0031 ( 2396 PWs) bands (ev): -5.7412 -5.7412 -4.2904 -4.2904 -3.0157 -3.0157 2.5454 2.5454 2.8974 2.8974 6.5172 6.5172 6.5253 6.5253 7.5884 7.5884 7.6001 7.6001 7.8897 7.8897 8.3597 8.3597 8.3674 8.3674 11.0757 11.0757 12.4715 12.4715 13.3698 13.3698 13.3927 13.3927 k = 0.0000 0.0000 0.0000 ( 2395 PWs) bands (ev): -5.7418 -5.7418 -4.2871 -4.2871 -3.0200 -3.0200 2.6204 2.6204 2.8194 2.8194 6.5172 6.5172 6.5254 6.5254 7.5881 7.5881 7.5997 7.5997 7.8983 7.8983 8.3600 8.3600 8.3677 8.3677 11.0735 11.0735 12.4670 12.4670 13.3692 13.3692 13.3921 13.3921 k = 0.0000 0.0000 0.0000 ( 2395 PWs) bands (ev): -5.7418 -5.7418 -4.2871 -4.2871 -3.0200 -3.0200 2.6204 2.6204 2.8194 2.8194 6.5172 6.5172 6.5254 6.5254 7.5881 7.5881 7.5997 7.5997 7.8983 7.8983 8.3600 8.3600 8.3677 8.3677 11.0735 11.0735 12.4670 12.4670 13.3692 13.3692 13.3921 13.3921 k = 0.0053-0.0127-0.0232 ( 2391 PWs) bands (ev): -5.7406 -5.7406 -4.2860 -4.2860 -3.0190 -3.0190 2.6213 2.6213 2.8202 2.8202 6.5114 6.5114 6.5214 6.5214 7.5836 7.5837 7.5962 7.5962 7.8986 7.8987 8.3563 8.3565 8.3655 8.3655 11.0796 11.0797 12.4711 12.4711 13.3656 13.3658 13.3915 13.3916 k = 0.0106-0.0254-0.0465 ( 2389 PWs) bands (ev): -5.7369 -5.7369 -4.2826 -4.2826 -3.0160 -3.0160 2.6239 2.6240 2.8226 2.8227 6.4896 6.4896 6.5140 6.5141 7.5669 7.5671 7.5890 7.5892 7.8992 7.8994 8.3417 8.3420 8.3628 8.3628 11.0978 11.0979 12.4834 12.4834 13.3465 13.3468 13.3992 13.3992 k = 0.0158-0.0382-0.0697 ( 2393 PWs) bands (ev): -5.7309 -5.7309 -4.2771 -4.2771 -3.0110 -3.0110 2.6282 2.6283 2.8267 2.8268 6.4519 6.4519 6.5036 6.5037 7.5372 7.5375 7.5798 7.5801 7.8996 7.8999 8.3159 8.3163 8.3599 8.3600 11.1275 11.1275 12.5035 12.5036 13.3111 13.3115 13.4179 13.4180 k = 0.0211-0.0509-0.0929 ( 2393 PWs) bands (ev): -5.7224 -5.7224 -4.2693 -4.2693 -3.0041 -3.0041 2.6342 2.6344 2.8324 2.8326 6.3999 6.3999 6.4894 6.4895 7.4965 7.4969 7.5676 7.5679 7.8993 7.8997 8.2804 8.2809 8.3561 8.3562 11.1676 11.1676 12.5309 12.5310 13.2638 13.2643 13.4459 13.4460 k = 0.0264-0.0636-0.1162 ( 2391 PWs) bands (ev): -5.7115 -5.7115 -4.2594 -4.2593 -2.9951 -2.9951 2.6419 2.6422 2.8396 2.8399 6.3349 6.3349 6.4712 6.4712 7.4463 7.4467 7.5515 7.5519 7.8978 7.8984 8.2363 8.2370 8.3507 8.3509 11.2170 11.2170 12.5648 12.5649 13.2077 13.2083 13.4828 13.4829 k = 0.0317-0.0763-0.1394 ( 2395 PWs) bands (ev): -5.6981 -5.6981 -4.2472 -4.2472 -2.9842 -2.9842 2.6513 2.6516 2.8485 2.8488 6.2581 6.2582 6.4487 6.4487 7.3878 7.3882 7.5310 7.5316 7.8947 7.8954 8.1849 8.1857 8.3436 8.3439 11.2741 11.2742 12.6044 12.6046 13.1450 13.1455 13.5288 13.5289 k = 0.0369-0.0890-0.1626 ( 2393 PWs) bands (ev): -5.6824 -5.6824 -4.2328 -4.2328 -2.9713 -2.9713 2.6623 2.6627 2.8588 2.8592 6.1710 6.1710 6.4220 6.4220 7.3220 7.3225 7.5056 7.5062 7.8896 7.8906 8.1278 8.1289 8.3346 8.3349 11.3377 11.3377 12.6487 12.6489 13.0773 13.0779 13.5842 13.5843 k = 0.0422-0.1017-0.1859 ( 2391 PWs) bands (ev): -5.6642 -5.6642 -4.2163 -4.2163 -2.9565 -2.9565 2.6749 2.6753 2.8705 2.8710 6.0747 6.0748 6.3907 6.3908 7.2500 7.2505 7.4744 7.4751 7.8820 7.8833 8.0669 8.0684 8.3233 8.3237 11.4062 11.4062 12.6967 12.6971 13.0063 13.0071 13.6492 13.6493 k = 0.0475-0.1145-0.2091 ( 2395 PWs) bands (ev): -5.6437 -5.6437 -4.1976 -4.1975 -2.9398 -2.9398 2.6890 2.6895 2.8837 2.8842 5.9706 5.9707 6.3550 6.3550 7.1725 7.1731 7.4366 7.4374 7.8705 7.8724 8.0051 8.0072 8.3096 8.3101 11.4782 11.4782 12.7472 12.7480 12.9334 12.9345 13.7239 13.7240 k = 0.0528-0.1272-0.2323 ( 2395 PWs) bands (ev): -5.6208 -5.6207 -4.1767 -4.1767 -2.9212 -2.9212 2.7045 2.7050 2.8981 2.8987 5.8599 5.8599 6.3145 6.3146 7.0906 7.0913 7.3913 7.3922 7.8518 7.8546 7.9474 7.9504 8.2935 8.2940 11.5525 11.5525 12.7979 12.8003 12.8600 12.8628 13.8083 13.8084 k = 0.0581-0.1399-0.2556 ( 2407 PWs) bands (ev): -5.5955 -5.5954 -4.1537 -4.1537 -2.9007 -2.9007 2.7214 2.7220 2.9137 2.9143 5.7435 5.7436 6.2693 6.2694 7.0050 7.0057 7.3376 7.3386 7.8186 7.8218 7.9036 7.9069 8.2748 8.2754 11.6280 11.6281 12.7828 12.7847 12.8561 12.8582 13.9022 13.9022 k = 0.0633-0.1526-0.2788 ( 2409 PWs) bands (ev): -5.5678 -5.5678 -4.1286 -4.1285 -2.8784 -2.8784 2.7395 2.7402 2.9304 2.9311 5.6228 5.6229 6.2192 6.2193 6.9165 6.9173 7.2748 7.2759 7.7693 7.7718 7.8770 7.8796 8.2534 8.2541 11.7039 11.7040 12.7118 12.7124 12.9103 12.9111 14.0049 14.0049 k = 0.0686-0.1653-0.3020 ( 2405 PWs) bands (ev): -5.5377 -5.5377 -4.1013 -4.1013 -2.8543 -2.8543 2.7588 2.7595 2.9481 2.9488 5.4986 5.4987 6.1643 6.1644 6.8261 6.8268 7.2029 7.2041 7.7132 7.7151 7.8583 7.8602 8.2294 8.2302 11.7796 11.7796 12.6412 12.6415 12.9648 12.9653 14.1154 14.1155 k = 0.0739-0.1780-0.3253 ( 2407 PWs) bands (ev): -5.5054 -5.5053 -4.0720 -4.0720 -2.8284 -2.8283 2.7790 2.7797 2.9666 2.9674 5.3717 5.3718 6.1044 6.1046 6.7342 6.7350 7.1222 7.1235 7.6561 7.6576 7.8414 7.8429 8.2027 8.2035 11.8544 11.8545 12.5726 12.5728 13.0188 13.0191 14.2321 14.2322 k = 0.0792-0.1908-0.3485 ( 2409 PWs) bands (ev): -5.4707 -5.4706 -4.0406 -4.0406 -2.8007 -2.8007 2.8000 2.8007 2.9857 2.9865 5.2431 5.2432 6.0397 6.0399 6.6416 6.6425 7.0336 7.0350 7.5999 7.6011 7.8244 7.8256 8.1733 8.1741 11.9281 11.9282 12.5067 12.5069 13.0717 13.0719 14.3516 14.3520 k = 0.0845-0.2035-0.3717 ( 2409 PWs) bands (ev): -5.4337 -5.4336 -4.0072 -4.0072 -2.7714 -2.7713 2.8215 2.8223 3.0053 3.0061 5.1135 5.1136 5.9703 5.9705 6.5489 6.5498 6.9383 6.9397 7.5445 7.5456 7.8064 7.8075 8.1411 8.1420 12.0004 12.0005 12.4440 12.4441 13.1231 13.1232 14.4643 14.4652 k = 0.0897-0.2162-0.3950 ( 2407 PWs) bands (ev): -5.3944 -5.3943 -3.9718 -3.9718 -2.7404 -2.7403 2.8431 2.8440 3.0251 3.0260 4.9838 4.9838 5.8965 5.8967 6.4566 6.4575 6.8376 6.8390 7.4896 7.4907 7.7872 7.7882 8.1061 8.1071 12.0713 12.0715 12.3847 12.3848 13.1721 13.1721 14.5058 14.5094 k = 0.0950-0.2289-0.4182 ( 2401 PWs) bands (ev): -5.3528 -5.3528 -3.9345 -3.9344 -2.7078 -2.7077 2.8647 2.8655 3.0448 3.0458 4.8547 4.8547 5.8186 5.8188 6.3651 6.3659 6.7327 6.7342 7.4347 7.4358 7.7666 7.7674 8.0685 8.0695 12.1408 12.1409 12.3290 12.3292 13.2178 13.2178 14.4252 14.4264 k = 0.1003-0.2416-0.4414 ( 2399 PWs) bands (ev): -5.3090 -5.3090 -3.8952 -3.8951 -2.6736 -2.6736 2.8855 2.8864 3.0643 3.0652 4.7271 4.7271 5.7369 5.7372 6.2747 6.2755 6.6246 6.6261 7.3791 7.3802 7.7443 7.7451 8.0280 8.0291 12.2088 12.2089 12.2771 12.2774 13.2589 13.2590 14.3389 14.3397 k = 0.1056-0.2544-0.4647 ( 2403 PWs) bands (ev): -5.2630 -5.2629 -3.8540 -3.8539 -2.6380 -2.6380 2.9050 2.9059 3.0830 3.0840 4.6019 4.6019 5.6519 5.6523 6.1857 6.1866 6.5142 6.5158 7.3226 7.3237 7.7203 7.7210 7.9849 7.9860 12.2288 12.2290 12.2755 12.2760 13.2936 13.2937 14.2516 14.2524 k = 0.1108-0.2671-0.4879 ( 2401 PWs) bands (ev): -5.2147 -5.2147 -3.8110 -3.8109 -2.6010 -2.6010 2.9223 2.9232 3.1008 3.1017 4.4803 4.4803 5.5643 5.5647 6.0985 6.0994 6.4025 6.4042 7.2646 7.2657 7.6945 7.6951 7.9390 7.9402 12.1847 12.1847 12.3407 12.3410 13.3195 13.3197 14.1651 14.1660 k = 0.1161-0.2798-0.5112 ( 2401 PWs) bands (ev): -5.1644 -5.1643 -3.7661 -3.7660 -2.5626 -2.5626 2.9363 2.9371 3.1172 3.1180 4.3635 4.3635 5.4745 5.4748 6.0134 6.0144 6.2902 6.2919 7.2051 7.2062 7.6666 7.6673 7.8906 7.8918 12.1442 12.1442 12.4045 12.4047 13.3337 13.3339 14.0808 14.0818 k = 0.1214-0.2925-0.5344 ( 2403 PWs) bands (ev): -5.1118 -5.1118 -3.7195 -3.7194 -2.5230 -2.5230 2.9456 2.9464 3.1317 3.1325 4.2531 4.2532 5.3828 5.3832 5.9308 5.9319 6.1778 6.1797 7.1437 7.1449 7.6368 7.6374 7.8395 7.8407 12.1072 12.1072 12.4666 12.4668 13.3334 13.3336 13.9998 14.0009 k = 0.1267-0.3052-0.5576 ( 2401 PWs) bands (ev): -5.0572 -5.0572 -3.6712 -3.6711 -2.4822 -2.4822 2.9484 2.9490 3.1440 3.1446 4.1511 4.1512 5.2898 5.2902 5.8511 5.8524 6.0662 6.0681 7.0806 7.0817 7.6049 7.6054 7.7859 7.7871 12.0736 12.0736 12.5265 12.5268 13.3169 13.3171 13.9230 13.9240 k = 0.1320-0.3179-0.5809 ( 2403 PWs) bands (ev): -5.0006 -5.0005 -3.6213 -3.6212 -2.4404 -2.4403 2.9424 2.9429 3.1535 3.1540 4.0596 4.0597 5.1956 5.1960 5.7748 5.7762 5.9560 5.9581 7.0155 7.0167 7.5707 7.5713 7.7298 7.7311 12.0431 12.0432 12.5835 12.5838 13.2850 13.2852 13.8507 13.8517 k = 0.1372-0.3307-0.6041 ( 2403 PWs) bands (ev): -4.9419 -4.9418 -3.5698 -3.5697 -2.3975 -2.3975 2.9254 2.9258 3.1600 3.1603 3.9808 3.9810 5.1005 5.1008 5.7020 5.7037 5.8483 5.8507 6.9486 6.9498 7.5343 7.5348 7.6714 7.6727 12.0156 12.0156 12.6358 12.6361 13.2412 13.2415 13.7833 13.7842 k = 0.1425-0.3434-0.6273 ( 2397 PWs) bands (ev): -4.8812 -4.8811 -3.5168 -3.5167 -2.3539 -2.3538 2.8954 2.8956 3.1629 3.1631 3.9166 3.9168 5.0044 5.0048 5.6322 5.6343 5.7450 5.7477 6.8798 6.8810 7.4956 7.4961 7.6107 7.6120 11.9906 11.9907 12.6799 12.6802 13.1922 13.1924 13.7211 13.7220 k = 0.1478-0.3561-0.6506 ( 2399 PWs) bands (ev): -4.8186 -4.8185 -3.4624 -3.4623 -2.3095 -2.3094 2.8513 2.8515 3.1620 3.1621 3.8678 3.8680 4.9074 4.9078 5.5625 5.5649 5.6503 5.6534 6.8093 6.8105 7.4544 7.4550 7.5480 7.5493 11.9679 11.9679 12.7091 12.7094 13.1476 13.1479 13.6643 13.6651 k = 0.1531-0.3688-0.6738 ( 2389 PWs) bands (ev): -4.7541 -4.7540 -3.4066 -3.4065 -2.2645 -2.2644 2.7936 2.7937 3.1568 3.1569 3.8338 3.8340 4.8094 4.8098 5.4861 5.4883 5.5732 5.5760 6.7372 6.7385 7.4108 7.4114 7.4834 7.4847 11.9470 11.9471 12.7133 12.7136 13.1205 13.1208 13.6132 13.6139 k = 0.1583-0.3815-0.6970 ( 2387 PWs) bands (ev): -4.6878 -4.6878 -3.3496 -3.3495 -2.2190 -2.2189 2.7237 2.7237 3.1472 3.1474 3.8128 3.8130 4.7103 4.7107 5.4004 5.4018 5.5175 5.5194 6.6637 6.6650 7.3644 7.3650 7.4173 7.4185 11.9276 11.9277 12.6847 12.6850 13.1208 13.1211 13.5678 13.5685 k = 0.1636-0.3942-0.7203 ( 2387 PWs) bands (ev): -4.6198 -4.6197 -3.2915 -3.2914 -2.1733 -2.1732 2.6441 2.6441 3.1332 3.1333 3.8020 3.8023 4.6101 4.6105 5.3115 5.3122 5.4774 5.4786 6.5889 6.5902 7.3144 7.3151 7.3507 7.3518 11.9093 11.9094 12.6267 12.6269 13.1468 13.1471 13.5285 13.5290 k = 0.1689-0.4070-0.7435 ( 2389 PWs) bands (ev): -4.5501 -4.5500 -3.2323 -3.2322 -2.1274 -2.1273 2.5572 2.5572 3.1147 3.1149 3.7984 3.7986 4.5087 4.5091 5.2244 5.2248 5.4490 5.4498 6.5131 6.5144 7.2584 7.2595 7.2863 7.2870 11.8917 11.8918 12.5493 12.5495 13.1895 13.1899 13.4952 13.4957 k = 0.1742-0.4197-0.7667 ( 2387 PWs) bands (ev): -4.4788 -4.4787 -3.1722 -3.1721 -2.0816 -2.0814 2.4655 2.4655 3.0921 3.0923 3.7990 3.7992 4.4062 4.4066 5.1416 5.1419 5.4308 5.4313 6.4366 6.4379 7.1937 7.1952 7.2270 7.2274 11.8744 11.8745 12.4606 12.4608 13.2420 13.2424 13.4681 13.4687 k = 0.1795-0.4324-0.7900 ( 2387 PWs) bands (ev): -4.4060 -4.4059 -3.1114 -3.1112 -2.0360 -2.0359 2.3707 2.3707 3.0657 3.0659 3.8010 3.8013 4.3026 4.3031 5.0647 5.0650 5.4219 5.4223 6.3596 6.3610 7.1231 7.1246 7.1703 7.1706 11.8570 11.8571 12.3656 12.3658 13.3000 13.3004 13.4474 13.4480 k = 0.1847-0.4451-0.8132 ( 2387 PWs) bands (ev): -4.3318 -4.3317 -3.0498 -3.0496 -1.9909 -1.9907 2.2746 2.2746 3.0362 3.0364 3.8020 3.8023 4.1983 4.1989 4.9952 4.9955 5.4217 5.4219 6.2826 6.2839 7.0496 7.0511 7.1134 7.1138 11.8393 11.8394 12.2670 12.2672 13.3610 13.3618 13.4331 13.4338 k = 0.1900-0.4578-0.8364 ( 2385 PWs) bands (ev): -4.2562 -4.2561 -2.9878 -2.9876 -1.9464 -1.9463 2.1782 2.1782 3.0041 3.0043 3.7996 3.8000 4.0934 4.0941 4.9340 4.9344 5.4295 5.4297 6.2058 6.2072 6.9745 6.9760 7.0555 7.0558 11.8209 11.8212 12.1667 12.1669 13.4186 13.4242 13.4260 13.4315 k = 0.1953-0.4706-0.8597 ( 2389 PWs) bands (ev): -4.1795 -4.1794 -2.9255 -2.9253 -1.9029 -1.9027 2.0826 2.0826 2.9703 2.9706 3.7916 3.7923 3.9886 3.9896 4.8820 4.8824 5.4446 5.4447 6.1299 6.1312 6.8984 6.8999 6.9963 6.9966 11.8017 11.8020 12.0658 12.0660 13.4228 13.4234 13.4894 13.4897 k = 0.2006-0.4833-0.8829 ( 2379 PWs) bands (ev): -4.1016 -4.1015 -2.8630 -2.8628 -1.8605 -1.8603 1.9885 1.9885 2.9356 2.9358 3.7746 3.7760 3.8859 3.8876 4.8397 4.8401 5.4662 5.4663 6.0553 6.0567 6.8216 6.8231 6.9359 6.9362 11.7814 11.7819 11.9653 11.9657 13.4276 13.4280 13.5538 13.5539 k = 0.2058-0.4960-0.9061 ( 2379 PWs) bands (ev): -4.0229 -4.0228 -2.8006 -2.8003 -1.8195 -1.8193 1.8967 1.8967 2.9006 2.9009 3.7356 3.7381 3.7977 3.8006 4.8067 4.8071 5.4935 5.4936 5.9829 5.9842 6.7444 6.7459 6.8745 6.8748 11.7592 11.7602 11.8663 11.8671 13.4383 13.4386 13.6176 13.6176 k = 0.2111-0.5087-0.9294 ( 2378 PWs) bands (ev): -3.9433 -3.9432 -2.7384 -2.7382 -1.7802 -1.7799 1.8076 1.8077 2.8663 2.8665 3.6513 3.6528 3.7504 3.7523 4.7822 4.7825 5.5255 5.5256 5.9133 5.9147 6.6673 6.6688 6.8122 6.8126 11.7305 11.7330 11.7733 11.7757 13.4548 13.4550 13.6797 13.6798 k = 0.2164-0.5214-0.9526 ( 2378 PWs) bands (ev): -3.8632 -3.8630 -2.6768 -2.6764 -1.7428 -1.7425 1.7219 1.7219 2.8332 2.8334 3.5495 3.5503 3.7143 3.7155 4.7644 4.7647 5.5612 5.5614 5.8477 5.8491 6.5904 6.5919 6.7495 6.7498 11.6615 11.6634 11.7239 11.7257 13.4767 13.4770 13.7387 13.7389 k = 0.2217-0.5341-0.9758 ( 2376 PWs) bands (ev): -3.7826 -3.7825 -2.6158 -2.6154 -1.7075 -1.7072 1.6399 1.6400 2.8021 2.8024 3.4447 3.4452 3.6761 3.6770 4.7511 4.7514 5.5996 5.5999 5.7872 5.7886 6.5143 6.5158 6.6867 6.6870 11.5704 11.5714 11.6986 11.6995 13.5039 13.5041 13.7929 13.7930 k = 0.2270-0.5469-0.9991 ( 2378 PWs) bands (ev): -3.7018 -3.7017 -2.5557 -2.5554 -1.6747 -1.6743 1.5622 1.5622 2.7736 2.7738 3.3395 3.3399 3.6352 3.6359 4.7395 4.7398 5.6394 5.6396 5.7333 5.7347 6.4396 6.4410 6.6242 6.6245 11.4794 11.4801 11.6748 11.6755 13.5359 13.5361 13.8394 13.8396 k = 0.2322-0.5596-1.0223 ( 2378 PWs) bands (ev): -3.6211 -3.6210 -2.4969 -2.4965 -1.6445 -1.6441 1.4892 1.4892 2.7482 2.7484 3.2348 3.2350 3.5923 3.5930 4.7269 4.7271 5.6782 5.6787 5.6882 5.6889 6.3669 6.3684 6.5630 6.5633 11.3908 11.3914 11.6515 11.6520 13.5723 13.5725 13.8751 13.8753 k = 0.2375-0.5723-1.0455 ( 2380 PWs) bands (ev): -3.5407 -3.5406 -2.4396 -2.4391 -1.6173 -1.6169 1.4212 1.4212 2.7261 2.7263 3.1309 3.1310 3.5487 3.5493 4.7106 4.7109 5.6506 5.6521 5.7155 5.7161 6.2974 6.2988 6.5040 6.5043 11.3051 11.3056 11.6287 11.6291 13.6126 13.6128 13.8971 13.8973 k = 0.2428-0.5850-1.0688 ( 2378 PWs) bands (ev): -3.4609 -3.4608 -2.3839 -2.3834 -1.5932 -1.5927 1.3587 1.3587 2.7075 2.7077 3.0284 3.0285 3.5055 3.5060 4.6885 4.6888 5.6245 5.6260 5.7462 5.7469 6.2324 6.2338 6.4491 6.4494 11.2229 11.2233 11.6066 11.6070 13.6563 13.6564 13.9038 13.9040 k = 0.2481-0.5977-1.0920 ( 2378 PWs) bands (ev): -3.3820 -3.3819 -2.3302 -2.3297 -1.5723 -1.5717 1.3021 1.3022 2.6918 2.6920 2.9285 2.9286 3.4636 3.4641 4.6592 4.6595 5.6092 5.6108 5.7662 5.7671 6.1736 6.1749 6.4013 6.4017 11.1443 11.1447 11.5857 11.5861 13.7027 13.7029 13.8957 13.8959 k = 0.2534-0.6104-1.1152 ( 2380 PWs) bands (ev): -3.3045 -3.3043 -2.2787 -2.2781 -1.5549 -1.5542 1.2519 1.2519 2.6763 2.6765 2.8343 2.8344 3.4240 3.4244 4.6221 4.6225 5.6043 5.6061 5.7702 5.7714 6.1216 6.1227 6.3653 6.3656 11.0697 11.0701 11.5662 11.5665 13.7511 13.7513 13.8744 13.8746 k = 0.2586-0.6232-1.1385 ( 2384 PWs) bands (ev): -3.2286 -3.2285 -2.2296 -2.2289 -1.5410 -1.5402 1.2083 1.2083 2.6486 2.6488 2.7585 2.7585 3.3872 3.3876 4.5777 4.5781 5.6086 5.6108 5.7550 5.7568 6.0743 6.0752 6.3463 6.3467 10.9993 10.9997 11.5486 11.5489 13.7984 13.7991 13.8436 13.8441 k = 0.2639-0.6359-1.1617 ( 2384 PWs) bands (ev): -3.1550 -3.1548 -2.1830 -2.1822 -1.5306 -1.5298 1.1718 1.1718 2.5849 2.5850 2.7251 2.7252 3.3541 3.3545 4.5267 4.5271 5.6198 5.6228 5.7226 5.7252 6.0272 6.0280 6.3477 6.3480 10.9334 10.9338 11.5333 11.5336 13.7931 13.7938 13.8570 13.8575 k = 0.2692-0.6486-1.1849 ( 2380 PWs) bands (ev): -3.0840 -3.0838 -2.1390 -2.1381 -1.5238 -1.5229 1.1427 1.1427 2.4977 2.4978 2.7217 2.7218 3.3252 3.3255 4.4704 4.4708 5.6308 5.6361 5.6822 5.6873 5.9773 5.9780 6.3674 6.3676 10.8722 10.8726 11.5207 11.5210 13.7435 13.7439 13.9067 13.9069 k = 0.2745-0.6613-1.2082 ( 2380 PWs) bands (ev): -3.0162 -3.0160 -2.0976 -2.0967 -1.5206 -1.5195 1.1213 1.1213 2.4049 2.4050 2.7305 2.7306 3.3010 3.3012 4.4098 4.4103 5.6075 5.6108 5.6774 5.6804 5.9244 5.9251 6.4005 6.4008 10.8159 10.8163 11.5112 11.5115 13.6857 13.6861 13.9569 13.9570 k = 0.2797-0.6740-1.2314 ( 2378 PWs) bands (ev): -2.9521 -2.9520 -2.0589 -2.0578 -1.5207 -1.5195 1.1078 1.1078 2.3113 2.3114 2.7465 2.7466 3.2818 3.2821 4.3462 4.3466 5.5539 5.5552 5.7016 5.7025 5.8700 5.8707 6.4424 6.4427 10.7646 10.7650 11.5052 11.5055 13.6223 13.6226 14.0058 14.0059 k = 0.2850-0.6867-1.2546 ( 2372 PWs) bands (ev): -2.8925 -2.8923 -2.0228 -2.0216 -1.5240 -1.5227 1.1024 1.1024 2.2183 2.2184 2.7682 2.7684 3.2681 3.2684 4.2803 4.2808 5.4943 5.4950 5.7284 5.7288 5.8169 5.8180 6.4894 6.4897 10.7186 10.7190 11.5030 11.5033 13.5546 13.5549 14.0524 14.0524 k = 0.2903-0.6995-1.2779 ( 2370 PWs) bands (ev): -2.8377 -2.8376 -1.9891 -1.9877 -1.5304 -1.5289 1.1053 1.1053 2.1265 2.1265 2.7948 2.7950 3.2602 3.2604 4.2130 4.2135 5.4332 5.4337 5.7364 5.7379 5.7839 5.7858 6.5393 6.5396 10.6780 10.6783 11.5051 11.5054 13.4838 13.4840 14.0959 14.0960 k = 0.2956-0.7122-1.3011 ( 2372 PWs) bands (ev): -2.7885 -2.7884 -1.9576 -1.9561 -1.5394 -1.5377 1.1165 1.1165 2.0360 2.0361 2.8257 2.8259 3.2584 3.2586 4.1450 4.1454 5.3720 5.3725 5.6949 5.6956 5.8042 5.8050 6.5904 6.5907 10.6428 10.6431 11.5117 11.5120 13.4107 13.4109 14.1357 14.1359 k = 0.3009-0.7249-1.3243 ( 2368 PWs) bands (ev): -2.7453 -2.7452 -1.9284 -1.9266 -1.5506 -1.5488 1.1360 1.1360 1.9472 1.9472 2.8602 2.8605 3.2629 3.2631 4.0767 4.0772 5.3115 5.3120 5.6444 5.6450 5.8344 5.8349 6.6417 6.6419 10.6131 10.6134 11.5232 11.5236 13.3360 13.3362 14.1714 14.1716 k = 0.3061-0.7376-1.3476 ( 2368 PWs) bands (ev): -2.7085 -2.7084 -1.9015 -1.8994 -1.5636 -1.5615 1.1637 1.1637 1.8601 1.8601 2.8978 2.8981 3.2737 3.2739 4.0086 4.0091 5.2521 5.2526 5.5951 5.5956 5.8652 5.8654 6.6923 6.6925 10.5889 10.5893 11.5400 11.5403 13.2604 13.2605 14.2026 14.2028 k = 0.3114-0.7503-1.3708 ( 2380 PWs) bands (ev): -2.6784 -2.6783 -1.8772 -1.8748 -1.5776 -1.5751 1.1994 1.1995 1.7748 1.7748 2.9376 2.9380 3.2911 3.2913 3.9412 3.9416 5.1941 5.1946 5.5487 5.5491 5.8949 5.8950 6.7415 6.7417 10.5703 10.5706 11.5621 11.5625 13.1843 13.1844 14.2292 14.2294 k = 0.3167-0.7631-1.3940 ( 2376 PWs) bands (ev): -2.6549 -2.6548 -1.8560 -1.8532 -1.5916 -1.5888 1.2431 1.2432 1.6913 1.6914 2.9791 2.9796 3.3149 3.3151 3.8748 3.8752 5.1376 5.1381 5.5061 5.5066 5.9230 5.9231 6.7890 6.7892 10.5570 10.5573 11.5900 11.5904 13.1082 13.1083 14.2509 14.2511 k = 0.3220-0.7758-1.4173 ( 2378 PWs) bands (ev): -2.6379 -2.6379 -1.8391 -1.8359 -1.6043 -1.6010 1.2943 1.2944 1.6098 1.6100 3.0214 3.0219 3.3452 3.3453 3.8099 3.8103 5.0826 5.0831 5.4683 5.4688 5.9492 5.9492 6.8345 6.8346 10.5489 10.5493 11.6238 11.6242 13.0323 13.0325 14.2674 14.2676 k = 0.3272-0.7885-1.4405 ( 2380 PWs) bands (ev): -2.6273 -2.6272 -1.8280 -1.8245 -1.6138 -1.6102 1.3528 1.3530 1.5305 1.5307 3.0636 3.0641 3.3814 3.3816 3.7470 3.7474 5.0292 5.0296 5.4362 5.4367 5.9730 5.9731 6.8775 6.8777 10.5457 10.5461 11.6636 11.6640 12.9570 12.9572 14.2777 14.2778 k = 0.3325-0.8012-1.4637 ( 2388 PWs) bands (ev): -2.6224 -2.6224 -1.8243 -1.8206 -1.6185 -1.6147 1.4162 1.4172 1.4544 1.4553 3.1048 3.1053 3.4228 3.4230 3.6871 3.6876 4.9771 4.9775 5.4105 5.4110 5.9945 5.9946 6.9179 6.9181 10.5472 10.5476 11.7095 11.7099 12.8825 12.8826 14.2776 14.2779 k = 0.3378-0.8139-1.4870 ( 2382 PWs) bands (ev): -2.6228 -2.6228 -1.8286 -1.8250 -1.6174 -1.6137 1.3762 1.3765 1.4919 1.4922 3.1440 3.1445 3.4666 3.4668 3.6335 3.6339 4.9264 4.9268 5.3922 5.3928 6.0134 6.0136 6.9557 6.9558 10.5529 10.5532 11.7615 11.7619 12.8090 12.8092 14.2641 14.2644 k = 0.6622-0.7143-1.4279 ( 2382 PWs) bands (ev): -2.6228 -2.6228 -1.8286 -1.8250 -1.6174 -1.6137 1.3762 1.3765 1.4919 1.4922 3.1440 3.1445 3.4666 3.4668 3.6335 3.6339 4.9264 4.9268 5.3922 5.3928 6.0134 6.0136 6.9557 6.9558 10.5529 10.5532 11.7615 11.7619 12.8090 12.8092 14.2641 14.2644 k = 0.6570-0.6880-1.4279 ( 2386 PWs) bands (ev): -2.6279 -2.6279 -1.8404 -1.8371 -1.6113 -1.6079 1.3040 1.3042 1.5693 1.5694 3.1798 3.1804 3.4980 3.4983 3.6008 3.6014 4.8772 4.8776 5.3821 5.3827 6.0297 6.0299 6.9903 6.9904 10.5621 10.5624 11.8192 11.8196 12.7373 12.7375 14.2412 14.2415 k = 0.6517-0.6618-1.4279 ( 2378 PWs) bands (ev): -2.6370 -2.6370 -1.8579 -1.8550 -1.6019 -1.5989 1.2336 1.2337 1.6526 1.6527 3.2114 3.2121 3.4827 3.4831 3.6240 3.6245 4.8292 4.8295 5.3806 5.3812 6.0436 6.0438 7.0221 7.0223 10.5743 10.5746 11.8827 11.8831 12.6669 12.6671 14.2090 14.2092 k = 0.6465-0.6355-1.4279 ( 2378 PWs) bands (ev): -2.6495 -2.6495 -1.8796 -1.8771 -1.5908 -1.5882 1.1652 1.1653 1.7409 1.7410 3.2374 3.2383 3.4423 3.4428 3.6821 3.6826 4.7821 4.7824 5.3883 5.3889 6.0551 6.0553 7.0512 7.0513 10.5887 10.5891 11.9520 11.9524 12.5981 12.5983 14.1620 14.1621 k = 0.6413-0.6093-1.4279 ( 2376 PWs) bands (ev): -2.6649 -2.6649 -1.9042 -1.9019 -1.5794 -1.5771 1.0990 1.0990 1.8337 1.8337 3.2556 3.2568 3.4016 3.4025 3.7521 3.7525 4.7361 4.7363 5.4054 5.4060 6.0643 6.0646 7.0775 7.0777 10.6047 10.6050 12.0269 12.0273 12.5309 12.5311 14.0911 14.0911 k = 0.6360-0.5830-1.4279 ( 2372 PWs) bands (ev): -2.6827 -2.6826 -1.9305 -1.9286 -1.5685 -1.5665 1.0349 1.0350 1.9300 1.9300 3.2616 3.2633 3.3698 3.3711 3.8290 3.8294 4.6911 4.6913 5.4318 5.4324 6.0715 6.0718 7.1013 7.1014 10.6212 10.6215 12.1069 12.1073 12.4657 12.4659 13.9890 13.9890 k = 0.6308-0.5568-1.4279 ( 2370 PWs) bands (ev): -2.7023 -2.7022 -1.9581 -1.9563 -1.5587 -1.5569 0.9731 0.9732 2.0288 2.0288 3.2508 3.2528 3.3535 3.3551 3.9113 3.9117 4.6471 4.6473 5.4675 5.4681 6.0768 6.0772 7.1225 7.1226 10.6372 10.6375 12.1915 12.1918 12.4028 12.4030 13.8571 13.8572 k = 0.6256-0.5305-1.4279 ( 2372 PWs) bands (ev): -2.7234 -2.7233 -1.9862 -1.9847 -1.5502 -1.5485 0.9136 0.9136 2.1287 2.1287 3.2284 3.2302 3.3495 3.3510 3.9982 3.9986 4.6043 4.6044 5.5119 5.5124 6.0805 6.0810 7.1415 7.1416 10.6515 10.6519 12.2768 12.2771 12.3456 12.3462 13.7035 13.7037 k = 0.6203-0.5042-1.4279 ( 2370 PWs) bands (ev): -2.7456 -2.7455 -2.0146 -2.0133 -1.5431 -1.5416 0.8563 0.8563 2.2279 2.2279 3.2044 3.2061 3.3492 3.3506 4.0890 4.0895 4.5627 4.5627 5.5644 5.5649 6.0829 6.0834 7.1583 7.1584 10.6630 10.6633 12.2753 12.2760 12.3811 12.3820 13.5367 13.5370 k = 0.6151-0.4780-1.4279 ( 2370 PWs) bands (ev): -2.7684 -2.7684 -2.0430 -2.0418 -1.5375 -1.5362 0.8013 0.8013 2.3235 2.3235 3.1860 3.1876 3.3483 3.3497 4.1830 4.1835 4.5224 4.5226 5.6241 5.6246 6.0842 6.0849 7.1733 7.1733 10.6704 10.6706 12.2203 12.2207 12.4762 12.4769 13.3630 13.3633 k = 0.6099-0.4517-1.4279 ( 2366 PWs) bands (ev): -2.7918 -2.7917 -2.0712 -2.0701 -1.5334 -1.5322 0.7486 0.7487 2.4117 2.4118 3.1784 3.1801 3.3457 3.3471 4.2792 4.2799 4.4839 4.4844 5.6900 5.6905 6.0849 6.0857 7.1865 7.1866 10.6721 10.6723 12.1652 12.1656 12.5757 12.5763 13.1871 13.1874 k = 0.6046-0.4255-1.4279 ( 2374 PWs) bands (ev): -2.8153 -2.8152 -2.0989 -2.0978 -1.5306 -1.5295 0.6983 0.6983 2.4875 2.4875 3.1864 3.1883 3.3416 3.3431 4.3738 4.3756 4.4495 4.4512 5.7609 5.7617 6.0853 6.0864 7.1984 7.1985 10.6668 10.6670 12.1109 12.1113 12.6772 12.6777 13.0129 13.0133 k = 0.5994-0.3992-1.4279 ( 2374 PWs) bands (ev): -2.8387 -2.8386 -2.1259 -2.1250 -1.5291 -1.5281 0.6503 0.6503 2.5457 2.5458 3.2136 3.2159 3.3374 3.3395 4.4012 4.4031 4.4863 4.4882 5.8355 5.8366 6.0863 6.0878 7.2091 7.2092 10.6532 10.6534 12.0567 12.0570 12.7787 12.7797 12.8442 12.8451 k = 0.5942-0.3730-1.4279 ( 2370 PWs) bands (ev): -2.8618 -2.8617 -2.1522 -2.1513 -1.5288 -1.5278 0.6047 0.6047 2.5838 2.5838 3.2555 3.2586 3.3406 3.3435 4.3703 4.3712 4.5850 4.5859 5.9116 5.9135 6.0889 6.0912 7.2190 7.2191 10.6299 10.6300 12.0004 12.0008 12.6852 12.6855 12.8805 12.8806 k = 0.5889-0.3467-1.4279 ( 2370 PWs) bands (ev): -2.8845 -2.8844 -2.1776 -2.1768 -1.5294 -1.5285 0.5615 0.5615 2.6029 2.6029 3.2823 3.2848 3.3812 3.3836 4.3380 4.3386 4.6859 4.6865 5.9843 5.9878 6.0970 6.1009 7.2284 7.2284 10.5959 10.5960 11.9390 11.9394 12.5411 12.5415 12.9782 12.9784 k = 0.5837-0.3205-1.4279 ( 2368 PWs) bands (ev): -2.9065 -2.9065 -2.2020 -2.2013 -1.5308 -1.5300 0.5206 0.5207 2.6074 2.6074 3.2819 3.2831 3.4663 3.4675 4.3068 4.3073 4.7863 4.7868 6.0390 6.0443 6.1253 6.1308 7.2375 7.2376 10.5503 10.5504 11.8685 11.8687 12.4172 12.4177 13.0703 13.0705 k = 0.5785-0.2942-1.4279 ( 2372 PWs) bands (ev): -2.9278 -2.9278 -2.2253 -2.2247 -1.5329 -1.5322 0.4822 0.4822 2.6021 2.6021 3.2729 3.2736 3.5709 3.5715 4.2771 4.2775 4.8851 4.8855 6.0637 6.0677 6.1883 6.1925 7.2468 7.2469 10.4929 10.4929 11.7856 11.7858 12.3181 12.3186 13.1539 13.1540 k = 0.5732-0.2679-1.4279 ( 2376 PWs) bands (ev): -2.9482 -2.9481 -2.2474 -2.2469 -1.5356 -1.5350 0.4462 0.4462 2.5907 2.5908 3.2613 3.2618 3.6853 3.6857 4.2491 4.2494 4.9810 4.9813 6.0759 6.0787 6.2647 6.2676 7.2566 7.2567 10.4236 10.4236 11.6908 11.6909 12.2440 12.2447 13.2258 13.2258 k = 0.5680-0.2417-1.4279 ( 2376 PWs) bands (ev): -2.9676 -2.9675 -2.2683 -2.2678 -1.5387 -1.5381 0.4127 0.4127 2.5760 2.5761 3.2489 3.2492 3.8050 3.8053 4.2228 4.2231 5.0729 5.0732 6.0867 6.0889 6.3426 6.3448 7.2673 7.2674 10.3431 10.3431 11.5881 11.5882 12.1914 12.1920 13.2831 13.2832 k = 0.5628-0.2154-1.4279 ( 2370 PWs) bands (ev): -2.9858 -2.9858 -2.2879 -2.2874 -1.5421 -1.5415 0.3816 0.3816 2.5596 2.5597 3.2362 3.2365 3.9271 3.9274 4.1984 4.1986 5.1595 5.1598 6.0993 6.1011 6.4184 6.4202 7.2793 7.2795 10.2527 10.2527 11.4830 11.4831 12.1546 12.1553 13.3245 13.3247 k = 0.5576-0.1892-1.4279 ( 2376 PWs) bands (ev): -3.0029 -3.0029 -2.3061 -2.3057 -1.5456 -1.5451 0.3529 0.3529 2.5426 2.5427 3.2238 3.2239 4.0495 4.0497 4.1758 4.1760 5.2396 5.2398 6.1151 6.1167 6.4902 6.4917 7.2929 7.2932 10.1542 10.1542 11.3801 11.3802 12.1289 12.1295 13.3501 13.3503 k = 0.5523-0.1629-1.4279 ( 2382 PWs) bands (ev): -3.0188 -3.0187 -2.3229 -2.3225 -1.5492 -1.5487 0.3267 0.3267 2.5259 2.5260 3.2117 3.2119 4.1544 4.1548 4.1707 4.1709 5.3118 5.3121 6.1349 6.1364 6.5568 6.5580 7.3085 7.3088 10.0500 10.0500 11.2820 11.2821 12.1107 12.1113 13.3614 13.3617 k = 0.5471-0.1367-1.4279 ( 2384 PWs) bands (ev): -3.0333 -3.0332 -2.3382 -2.3378 -1.5527 -1.5523 0.3030 0.3030 2.5099 2.5100 3.2003 3.2005 4.1360 4.1362 4.2878 4.2879 5.3754 5.3756 6.1590 6.1603 6.6170 6.6180 7.3262 7.3266 9.9428 9.9429 11.1905 11.1906 12.0977 12.0982 13.3612 13.3614 k = 0.5419-0.1104-1.4279 ( 2382 PWs) bands (ev): -3.0464 -3.0464 -2.3520 -2.3517 -1.5561 -1.5558 0.2818 0.2818 2.4950 2.4951 3.1898 3.1899 4.1191 4.1193 4.4001 4.4002 5.4296 5.4298 6.1871 6.1883 6.6700 6.6709 7.3459 7.3462 9.8357 9.8357 11.1066 11.1066 12.0884 12.0888 13.3522 13.3524 k = 0.5366-0.0842-1.4279 ( 2386 PWs) bands (ev): -3.0581 -3.0580 -2.3642 -2.3640 -1.5593 -1.5590 0.2630 0.2630 2.4815 2.4816 3.1802 3.1803 4.1042 4.1043 4.5056 4.5057 5.4745 5.4747 6.2183 6.2194 6.7155 6.7162 7.3670 7.3674 9.7315 9.7315 11.0306 11.0307 12.0816 12.0820 13.3372 13.3374 k = 0.5314-0.0579-1.4279 ( 2384 PWs) bands (ev): -3.0683 -3.0682 -2.3749 -2.3747 -1.5622 -1.5619 0.2467 0.2468 2.4695 2.4695 3.1717 3.1718 4.0911 4.0913 4.6026 4.6027 5.5105 5.5108 6.2511 6.2521 6.7534 6.7540 7.3890 7.3894 9.6333 9.6333 10.9632 10.9633 12.0766 12.0770 13.3189 13.3190 k = 0.5262-0.0316-1.4279 ( 2388 PWs) bands (ev): -3.0769 -3.0769 -2.3840 -2.3838 -1.5647 -1.5645 0.2330 0.2330 2.4591 2.4592 3.1644 3.1645 4.0801 4.0802 4.6890 4.6891 5.5387 5.5389 6.2836 6.2844 6.7840 6.7844 7.4106 7.4110 9.5440 9.5440 10.9049 10.9049 12.0730 12.0733 13.2993 13.2995 k = 0.5209-0.0054-1.4279 ( 2384 PWs) bands (ev): -3.0841 -3.0841 -2.3914 -2.3912 -1.5669 -1.5667 0.2217 0.2217 2.4506 2.4506 3.1583 3.1584 4.0711 4.0711 4.7632 4.7632 5.5599 5.5601 6.3138 6.3144 6.8077 6.8081 7.4306 7.4310 9.4665 9.4665 10.8561 10.8561 12.0703 12.0706 13.2806 13.2808 k = 0.5157 0.0209-1.4279 ( 2380 PWs) bands (ev): -3.0897 -3.0897 -2.3972 -2.3971 -1.5686 -1.5685 0.2129 0.2130 2.4438 2.4439 3.1535 3.1536 4.0640 4.0641 4.8231 4.8232 5.5753 5.5754 6.3396 6.3401 6.8254 6.8256 7.4478 7.4481 9.4031 9.4031 10.8174 10.8174 12.0685 12.0687 13.2643 13.2644 k = 0.5105 0.0471-1.4279 ( 2378 PWs) bands (ev): -3.0937 -3.0937 -2.4013 -2.4013 -1.5698 -1.5697 0.2067 0.2067 2.4390 2.4390 3.1501 3.1501 4.0590 4.0590 4.8673 4.8673 5.5856 5.5857 6.3594 6.3598 6.8374 6.8376 7.4611 7.4613 9.3562 9.3562 10.7893 10.7893 12.0673 12.0674 13.2518 13.2518 k = 0.5052 0.0734-1.4279 ( 2386 PWs) bands (ev): -3.0961 -3.0961 -2.4038 -2.4038 -1.5706 -1.5705 0.2029 0.2029 2.4361 2.4361 3.1480 3.1480 4.0560 4.0560 4.8944 4.8944 5.5915 5.5916 6.3718 6.3720 6.8445 6.8445 7.4693 7.4694 9.3273 9.3273 10.7723 10.7723 12.0666 12.0666 13.2438 13.2439 k = 0.5000 0.0996-1.4279 ( 2388 PWs) bands (ev): -3.0969 -3.0969 -2.4047 -2.4047 -1.5708 -1.5708 0.2017 0.2017 2.4351 2.4351 3.1473 3.1473 4.0550 4.0550 4.9035 4.9035 5.5935 5.5935 6.3761 6.3761 6.8468 6.8468 7.4722 7.4722 9.3175 9.3175 10.7666 10.7666 12.0664 12.0664 13.2411 13.2411 k = 0.5000 0.0996-1.4279 ( 2388 PWs) bands (ev): -3.0969 -3.0969 -2.4047 -2.4047 -1.5708 -1.5708 0.2017 0.2017 2.4351 2.4351 3.1473 3.1473 4.0550 4.0550 4.9035 4.9035 5.5935 5.5935 6.3761 6.3761 6.8468 6.8468 7.4722 7.4722 9.3175 9.3175 10.7666 10.7666 12.0664 12.0664 13.2411 13.2411 k = 0.5232 0.1043-1.4195 ( 2386 PWs) bands (ev): -3.0973 -3.0973 -2.4042 -2.4042 -1.5718 -1.5718 0.2035 0.2035 2.4321 2.4321 3.1490 3.1490 4.0531 4.0531 4.9037 4.9037 5.6001 5.6002 6.3753 6.3753 6.8422 6.8422 7.4733 7.4733 9.3180 9.3180 10.7707 10.7707 12.0546 12.0547 13.2493 13.2493 k = 0.5463 0.1089-1.4111 ( 2379 PWs) bands (ev): -3.0985 -3.0985 -2.4027 -2.4027 -1.5746 -1.5746 0.2089 0.2089 2.4234 2.4234 3.1535 3.1535 4.0479 4.0479 4.9043 4.9043 5.6198 5.6199 6.3727 6.3727 6.8287 6.8287 7.4765 7.4765 9.3195 9.3195 10.7829 10.7829 12.0211 12.0212 13.2717 13.2717 k = 0.5695 0.1135-1.4026 ( 2382 PWs) bands (ev): -3.1005 -3.1005 -2.4004 -2.4004 -1.5793 -1.5793 0.2179 0.2179 2.4095 2.4095 3.1598 3.1599 4.0410 4.0410 4.9053 4.9053 5.6514 5.6515 6.3685 6.3685 6.8063 6.8063 7.4816 7.4816 9.3216 9.3216 10.8031 10.8031 11.9697 11.9698 13.3022 13.3022 k = 0.5927 0.1181-1.3942 ( 2380 PWs) bands (ev): -3.1033 -3.1033 -2.3971 -2.3971 -1.5856 -1.5856 0.2300 0.2300 2.3914 2.3914 3.1662 3.1662 4.0346 4.0346 4.9067 4.9067 5.6935 5.6936 6.3628 6.3628 6.7756 6.7757 7.4887 7.4887 9.3242 9.3242 10.8308 10.8308 11.9052 11.9053 13.3326 13.3326 k = 0.6159 0.1227-1.3858 ( 2385 PWs) bands (ev): -3.1068 -3.1068 -2.3930 -2.3930 -1.5934 -1.5934 0.2452 0.2452 2.3699 2.3699 3.1707 3.1707 4.0313 4.0313 4.9084 4.9084 5.7442 5.7444 6.3558 6.3558 6.7372 6.7373 7.4973 7.4973 9.3269 9.3269 10.8654 10.8654 11.8324 11.8326 13.3545 13.3546 k = 0.6390 0.1273-1.3773 ( 2381 PWs) bands (ev): -3.1112 -3.1111 -2.3881 -2.3880 -1.6025 -1.6025 0.2629 0.2629 2.3461 2.3462 3.1714 3.1714 4.0337 4.0338 4.9105 4.9105 5.8017 5.8019 6.3477 6.3477 6.6917 6.6918 7.5075 7.5075 9.3293 9.3293 10.9061 10.9061 11.7557 11.7559 13.3624 13.3625 k = 0.6622 0.1320-1.3689 ( 2381 PWs) bands (ev): -3.1162 -3.1162 -2.3824 -2.3824 -1.6127 -1.6127 0.2828 0.2828 2.3209 2.3209 3.1671 3.1671 4.0439 4.0440 4.9129 4.9129 5.8639 5.8641 6.3386 6.3386 6.6399 6.6400 7.5187 7.5187 9.3310 9.3310 10.9515 10.9516 11.6788 11.6789 13.3552 13.3553 k = 0.6622 0.1320-1.3689 ( 2381 PWs) bands (ev): -3.1162 -3.1162 -2.3824 -2.3824 -1.6127 -1.6127 0.2828 0.2828 2.3209 2.3209 3.1671 3.1671 4.0439 4.0440 4.9129 4.9129 5.8639 5.8641 6.3386 6.3386 6.6399 6.6400 7.5187 7.5187 9.3310 9.3310 10.9515 10.9516 11.6788 11.6789 13.3552 13.3553 k = 0.6592 0.1314-1.3424 ( 2381 PWs) bands (ev): -3.1343 -3.1342 -2.4012 -2.4011 -1.6098 -1.6098 0.3139 0.3139 2.3487 2.3488 3.1707 3.1707 3.9763 3.9764 4.9166 4.9166 5.9074 5.9076 6.3418 6.3418 6.6691 6.6692 7.5212 7.5212 9.3334 9.3335 10.9563 10.9564 11.6575 11.6577 13.3880 13.3880 k = 0.6562 0.1308-1.3160 ( 2381 PWs) bands (ev): -3.1621 -3.1621 -2.4267 -2.4266 -1.6040 -1.6040 0.3546 0.3546 2.3807 2.3807 3.1830 3.1831 3.9037 3.9038 4.9221 4.9221 5.9551 5.9554 6.3466 6.3466 6.6965 6.6966 7.5248 7.5248 9.3395 9.3396 10.9649 10.9650 11.6399 11.6401 13.4235 13.4235 k = 0.6532 0.1302-1.2896 ( 2384 PWs) bands (ev): -3.1989 -3.1988 -2.4589 -2.4587 -1.5957 -1.5957 0.4042 0.4043 2.4165 2.4166 3.2040 3.2040 3.8276 3.8277 4.9294 4.9294 6.0060 6.0062 6.3529 6.3529 6.7219 6.7220 7.5298 7.5298 9.3494 9.3494 10.9774 10.9775 11.6262 11.6265 13.4616 13.4617 k = 0.6502 0.1296-1.2631 ( 2378 PWs) bands (ev): -3.2435 -3.2434 -2.4972 -2.4971 -1.5857 -1.5856 0.4624 0.4624 2.4565 2.4566 3.2330 3.2330 3.7493 3.7494 4.9387 4.9387 6.0588 6.0591 6.3608 6.3608 6.7451 6.7452 7.5359 7.5359 9.3629 9.3629 10.9938 10.9939 11.6166 11.6169 13.5024 13.5025 k = 0.6472 0.1290-1.2367 ( 2380 PWs) bands (ev): -3.2947 -3.2946 -2.5412 -2.5410 -1.5748 -1.5748 0.5284 0.5284 2.5005 2.5007 3.2686 3.2686 3.6706 3.6706 4.9497 4.9497 6.1126 6.1130 6.3702 6.3702 6.7661 6.7662 7.5433 7.5433 9.3803 9.3803 11.0141 11.0142 11.6111 11.6114 13.5457 13.5458 k = 0.6442 0.1284-1.2102 ( 2382 PWs) bands (ev): -3.3515 -3.3514 -2.5901 -2.5899 -1.5643 -1.5643 0.6019 0.6019 2.5489 2.5491 3.3075 3.3075 3.5949 3.5949 4.9625 4.9625 6.1667 6.1671 6.3812 6.3812 6.7848 6.7850 7.5519 7.5519 9.4016 9.4016 11.0385 11.0386 11.6100 11.6103 13.5913 13.5914 k = 0.6412 0.1278-1.1838 ( 2382 PWs) bands (ev): -3.4129 -3.4128 -2.6432 -2.6431 -1.5550 -1.5550 0.6824 0.6824 2.6018 2.6020 3.3393 3.3394 3.5326 3.5328 4.9772 4.9772 6.2203 6.2207 6.3937 6.3937 6.8013 6.8014 7.5616 7.5616 9.4267 9.4267 11.0668 11.0669 11.6132 11.6136 13.6386 13.6387 k = 0.6382 0.1272-1.1573 ( 2380 PWs) bands (ev): -3.4779 -3.4778 -2.6999 -2.6997 -1.5478 -1.5478 0.7695 0.7695 2.6593 2.6596 3.3331 3.3331 3.5147 3.5150 4.9936 4.9936 6.2728 6.2733 6.4077 6.4077 6.8154 6.8156 7.5725 7.5725 9.4558 9.4559 11.0992 11.0993 11.6209 11.6213 13.6863 13.6863 k = 0.6352 0.1266-1.1309 ( 2384 PWs) bands (ev): -3.5459 -3.5458 -2.7594 -2.7592 -1.5432 -1.5432 0.8627 0.8627 2.7214 2.7217 3.2777 3.2777 3.5522 3.5524 5.0118 5.0118 6.3237 6.3242 6.4232 6.4232 6.8274 6.8276 7.5846 7.5846 9.4889 9.4889 11.1356 11.1358 11.6333 11.6337 13.7301 13.7302 k = 0.6322 0.1260-1.1045 ( 2373 PWs) bands (ev): -3.6161 -3.6160 -2.8211 -2.8210 -1.5418 -1.5418 0.9618 0.9618 2.7878 2.7882 3.2038 3.2039 3.6145 3.6147 5.0317 5.0317 6.3726 6.3731 6.4401 6.4401 6.8373 6.8375 7.5977 7.5977 9.5260 9.5260 11.1760 11.1762 11.6503 11.6507 13.7598 13.7600 k = 0.6292 0.1254-1.0780 ( 2376 PWs) bands (ev): -3.6880 -3.6878 -2.8847 -2.8845 -1.5438 -1.5438 1.0663 1.0663 2.8567 2.8573 3.1266 3.1270 3.6874 3.6876 5.0534 5.0534 6.4190 6.4195 6.4585 6.4585 6.8452 6.8455 7.6119 7.6119 9.5671 9.5671 11.2203 11.2205 11.6720 11.6724 13.7715 13.7718 k = 0.6262 0.1248-1.0516 ( 2383 PWs) bands (ev): -3.7610 -3.7609 -2.9495 -2.9494 -1.5493 -1.5493 1.1758 1.1759 2.9191 2.9202 3.0592 3.0600 3.7666 3.7668 5.0767 5.0767 6.4627 6.4632 6.4783 6.4783 6.8514 6.8516 7.6272 7.6272 9.6122 9.6122 11.2685 11.2687 11.6984 11.6989 13.7767 13.7769 k = 0.6231 0.1242-1.0251 ( 2380 PWs) bands (ev): -3.8347 -3.8346 -3.0153 -3.0152 -1.5583 -1.5583 1.2901 1.2901 2.9191 2.9203 3.0593 3.0602 3.8505 3.8506 5.1017 5.1017 6.4994 6.4995 6.5035 6.5041 6.8560 6.8563 7.6434 7.6434 9.6613 9.6613 11.3206 11.3208 11.7295 11.7300 13.7819 13.7822 k = 0.6201 0.1236-0.9987 ( 2379 PWs) bands (ev): -3.9088 -3.9087 -3.0817 -3.0816 -1.5707 -1.5707 1.4086 1.4086 2.8529 2.8536 3.1315 3.1319 3.9377 3.9379 5.1284 5.1284 6.5220 6.5220 6.5412 6.5418 6.8593 6.8596 7.6606 7.6606 9.7143 9.7143 11.3763 11.3765 11.7654 11.7659 13.7893 13.7895 k = 0.6171 0.1230-0.9722 ( 2379 PWs) bands (ev): -3.9829 -3.9828 -3.1483 -3.1482 -1.5863 -1.5863 1.5310 1.5310 2.7758 2.7763 3.2198 3.2201 4.0277 4.0278 5.1566 5.1566 6.5459 6.5459 6.5757 6.5763 6.8616 6.8619 7.6786 7.6786 9.7710 9.7711 11.4356 11.4359 11.8059 11.8065 13.7993 13.7995 k = 0.6141 0.1224-0.9458 ( 2375 PWs) bands (ev): -4.0567 -4.0566 -3.2150 -3.2149 -1.6050 -1.6049 1.6566 1.6567 2.6978 2.6982 3.3149 3.3151 4.1196 4.1198 5.1864 5.1864 6.5710 6.5710 6.6071 6.6077 6.8631 6.8635 7.6976 7.6976 9.8315 9.8316 11.4984 11.4987 11.8511 11.8516 13.8121 13.8123 k = 0.6111 0.1218-0.9193 ( 2373 PWs) bands (ev): -4.1301 -4.1300 -3.2814 -3.2813 -1.6263 -1.6263 1.7848 1.7848 2.6212 2.6215 3.4148 3.4149 4.2130 4.2131 5.2178 5.2178 6.5973 6.5973 6.6353 6.6360 6.8642 6.8646 7.7173 7.7173 9.8957 9.8957 11.5646 11.5649 11.9007 11.9013 13.8277 13.8279 k = 0.6081 0.1212-0.8929 ( 2387 PWs) bands (ev): -4.2028 -4.2027 -3.3475 -3.3473 -1.6501 -1.6501 1.9140 1.9140 2.5477 2.5480 3.5186 3.5187 4.3071 4.3073 5.2505 5.2505 6.6248 6.6249 6.6606 6.6612 6.8652 6.8656 7.7378 7.7378 9.9632 9.9632 11.6338 11.6341 11.9548 11.9554 13.8458 13.8460 k = 0.6051 0.1206-0.8665 ( 2389 PWs) bands (ev): -4.2745 -4.2744 -3.4129 -3.4128 -1.6760 -1.6760 2.0408 2.0408 2.4810 2.4813 3.6259 3.6260 4.4016 4.4018 5.2847 5.2847 6.6535 6.6535 6.6830 6.6836 6.8666 6.8669 7.7589 7.7589 10.0340 10.0341 11.7061 11.7064 12.0131 12.0137 13.8660 13.8662 k = 0.6021 0.1200-0.8400 ( 2389 PWs) bands (ev): -4.3453 -4.3452 -3.4775 -3.4774 -1.7037 -1.7037 2.1527 2.1527 2.4334 2.4336 3.7362 3.7362 4.4958 4.4960 5.3203 5.3203 6.6832 6.6833 6.7028 6.7035 6.8686 6.8689 7.7806 7.7806 10.1080 10.1080 11.7810 11.7814 12.0756 12.0762 13.8880 13.8882 k = 0.5991 0.1194-0.8136 ( 2383 PWs) bands (ev): -4.4148 -4.4147 -3.5413 -3.5411 -1.7330 -1.7330 2.2065 2.2066 2.4480 2.4481 3.8490 3.8490 4.5892 4.5893 5.3572 5.3572 6.7140 6.7140 6.7205 6.7211 6.8717 6.8720 7.8029 7.8029 10.1849 10.1850 11.8584 11.8588 12.1420 12.1426 13.9111 13.9112 k = 0.5961 0.1188-0.7871 ( 2388 PWs) bands (ev): -4.4831 -4.4830 -3.6040 -3.6039 -1.7636 -1.7636 2.1807 2.1809 2.5461 2.5462 3.9639 3.9640 4.6812 4.6813 5.3953 5.3953 6.7359 6.7364 6.7459 6.7460 6.8763 6.8766 7.8257 7.8257 10.2646 10.2646 11.9381 11.9385 12.2122 12.2128 13.9342 13.9344 k = 0.5931 0.1182-0.7607 ( 2385 PWs) bands (ev): -4.5499 -4.5498 -3.6655 -3.6654 -1.7951 -1.7951 2.1254 2.1256 2.6776 2.6777 4.0806 4.0807 4.7711 4.7712 5.4346 5.4346 6.7499 6.7503 6.7786 6.7786 6.8829 6.8831 7.8488 7.8488 10.3468 10.3468 12.0196 12.0200 12.2859 12.2866 13.9564 13.9565 k = 0.5901 0.1176-0.7342 ( 2387 PWs) bands (ev): -4.6152 -4.6151 -3.7258 -3.7257 -1.8274 -1.8274 2.0631 2.0633 2.8197 2.8198 4.1986 4.1986 4.8584 4.8584 5.4750 5.4750 6.7626 6.7629 6.8121 6.8121 6.8921 6.8922 7.8723 7.8723 10.4314 10.4314 12.1026 12.1031 12.3630 12.3637 13.9758 13.9759 k = 0.5871 0.1170-0.7078 ( 2390 PWs) bands (ev): -4.6789 -4.6788 -3.7847 -3.7846 -1.8603 -1.8603 1.9995 1.9996 2.9667 2.9667 4.3174 4.3175 4.9424 4.9424 5.5164 5.5165 6.7741 6.7743 6.8463 6.8463 6.9046 6.9046 7.8960 7.8960 10.5181 10.5181 12.1867 12.1873 12.4432 12.4439 13.9902 13.9903 k = 0.5841 0.1164-0.6814 ( 2395 PWs) bands (ev): -4.7409 -4.7408 -3.8422 -3.8421 -1.8934 -1.8934 1.9362 1.9364 3.1165 3.1165 4.4366 4.4366 5.0225 5.0225 5.5588 5.5588 6.7847 6.7848 6.8812 6.8812 6.9210 6.9211 7.9198 7.9198 10.6067 10.6067 12.2715 12.2721 12.5263 12.5271 13.9969 13.9971 k = 0.5811 0.1158-0.6549 ( 2394 PWs) bands (ev): -4.8012 -4.8011 -3.8982 -3.8981 -1.9267 -1.9267 1.8741 1.8743 3.2682 3.2683 4.5556 4.5557 5.0982 5.0982 5.6020 5.6020 6.7945 6.7946 6.9167 6.9167 6.9421 6.9423 7.9437 7.9437 10.6969 10.6969 12.3565 12.3570 12.6122 12.6129 13.9928 13.9929 k = 0.5781 0.1152-0.6285 ( 2399 PWs) bands (ev): -4.8596 -4.8596 -3.9525 -3.9525 -1.9599 -1.9599 1.8136 1.8137 3.4213 3.4213 4.6739 4.6739 5.1689 5.1689 5.6459 5.6459 6.8039 6.8041 6.9527 6.9527 6.9685 6.9689 7.9675 7.9675 10.7885 10.7886 12.4409 12.4416 12.7004 12.7012 13.9747 13.9748 k = 0.5751 0.1146-0.6020 ( 2400 PWs) bands (ev): -4.9162 -4.9162 -4.0053 -4.0052 -1.9929 -1.9929 1.7548 1.7549 3.5752 3.5753 4.7907 4.7908 5.2343 5.2344 5.6904 5.6904 6.8133 6.8135 6.9892 6.9892 7.0007 7.0011 7.9912 7.9912 10.8813 10.8813 12.5242 12.5249 12.7909 12.7917 13.9406 13.9408 k = 0.5721 0.1140-0.5756 ( 2400 PWs) bands (ev): -4.9709 -4.9708 -4.0563 -4.0562 -2.0255 -2.0255 1.6979 1.6981 3.7297 3.7297 4.9054 4.9056 5.2944 5.2944 5.7355 5.7355 6.8231 6.8234 7.0259 7.0260 7.0388 7.0393 8.0146 8.0146 10.9746 10.9747 12.6056 12.6063 12.8832 12.8841 13.8904 13.8906 k = 0.5691 0.1134-0.5491 ( 2398 PWs) bands (ev): -5.0236 -5.0235 -4.1056 -4.1055 -2.0576 -2.0575 1.6430 1.6432 3.8843 3.8844 5.0170 5.0171 5.3492 5.3493 5.7809 5.7809 6.8339 6.8342 7.0630 7.0630 7.0829 7.0834 8.0377 8.0377 11.0683 11.0683 12.6841 12.6849 12.9772 12.9781 13.8260 13.8263 k = 0.5661 0.1128-0.5227 ( 2398 PWs) bands (ev): -5.0743 -5.0742 -4.1530 -4.1530 -2.0890 -2.0890 1.5902 1.5903 4.0387 4.0388 5.1239 5.1241 5.3994 5.3996 5.8266 5.8266 6.8463 6.8467 7.1001 7.1001 7.1329 7.1334 8.0604 8.0604 11.1616 11.1616 12.7588 12.7596 13.0721 13.0732 13.7509 13.7513 k = 0.5631 0.1122-0.4963 ( 2398 PWs) bands (ev): -5.1229 -5.1229 -4.1986 -4.1986 -2.1197 -2.1196 1.5395 1.5396 4.1926 4.1927 5.2242 5.2244 5.4467 5.4469 5.8724 5.8724 6.8610 6.8614 7.1372 7.1372 7.1883 7.1888 8.0825 8.0825 11.2539 11.2539 12.8281 12.8290 13.1673 13.1685 13.6698 13.6702 k = 0.5601 0.1116-0.4698 ( 2404 PWs) bands (ev): -5.1695 -5.1695 -4.2423 -4.2423 -2.1495 -2.1494 1.4910 1.4911 4.3455 4.3456 5.3142 5.3144 5.4941 5.4943 5.9181 5.9181 6.8786 6.8790 7.1741 7.1741 7.2486 7.2492 8.1040 8.1040 11.3442 11.3442 12.8902 12.8910 13.2613 13.2628 13.5883 13.5891 k = 0.5571 0.1110-0.4434 ( 2398 PWs) bands (ev): -5.2140 -5.2139 -4.2841 -4.2840 -2.1783 -2.1783 1.4447 1.4448 4.4971 4.4972 5.3884 5.3887 5.5468 5.5471 5.9637 5.9637 6.8998 6.9002 7.2107 7.2108 7.3133 7.3139 8.1248 8.1248 11.4312 11.4312 12.9419 12.9428 13.3489 13.3510 13.5167 13.5181 k = 0.5541 0.1104-0.4169 ( 2399 PWs) bands (ev): -5.2563 -5.2563 -4.3239 -4.3239 -2.2061 -2.2061 1.4006 1.4006 4.6467 4.6468 5.4427 5.4429 5.6089 5.6091 6.0088 6.0088 6.9252 6.9256 7.2470 7.2470 7.3816 7.3821 8.1447 8.1447 11.5133 11.5134 12.9788 12.9795 13.3953 13.3976 13.4972 13.4989 k = 0.5511 0.1098-0.3905 ( 2402 PWs) bands (ev): -5.2965 -5.2964 -4.3617 -4.3617 -2.2328 -2.2328 1.3587 1.3588 4.7938 4.7940 5.4797 5.4798 5.6774 5.6776 6.0533 6.0533 6.9552 6.9557 7.2826 7.2826 7.4525 7.4530 8.1638 8.1638 11.5883 11.5883 12.9949 12.9954 13.3733 13.3739 13.5660 13.5663 k = 0.5481 0.1092-0.3640 ( 2404 PWs) bands (ev): -5.3344 -5.3344 -4.3975 -4.3974 -2.2583 -2.2582 1.3192 1.3192 4.9377 4.9380 5.5056 5.5056 5.7466 5.7466 6.0971 6.0971 6.9903 6.9908 7.3175 7.3175 7.5253 7.5258 8.1818 8.1818 11.6532 11.6533 12.9883 12.9886 13.3579 13.3580 13.6491 13.6493 k = 0.5451 0.1086-0.3376 ( 2400 PWs) bands (ev): -5.3702 -5.3702 -4.4312 -4.4312 -2.2825 -2.2825 1.2819 1.2820 5.0774 5.0777 5.5248 5.5249 5.8124 5.8124 6.1399 6.1399 7.0306 7.0311 7.3516 7.3516 7.5992 7.5997 8.1988 8.1988 11.7045 11.7046 12.9673 12.9674 13.3608 13.3613 13.7293 13.7298 k = 0.5421 0.1080-0.3112 ( 2404 PWs) bands (ev): -5.4037 -5.4037 -4.4629 -4.4628 -2.3054 -2.3054 1.2470 1.2471 5.2111 5.2116 5.5404 5.5408 5.8730 5.8731 6.1815 6.1815 7.0757 7.0762 7.3846 7.3846 7.6732 7.6737 8.2146 8.2146 11.7386 11.7387 12.9459 12.9459 13.3746 13.3754 13.8025 13.8032 k = 0.5390 0.1074-0.2847 ( 2403 PWs) bands (ev): -5.4350 -5.4350 -4.4924 -4.4924 -2.3269 -2.3269 1.2145 1.2145 5.3358 5.3365 5.5561 5.5568 5.9283 5.9285 6.2216 6.2216 7.1253 7.1257 7.4164 7.4164 7.7466 7.7470 8.2293 8.2293 11.7524 11.7524 12.9353 12.9354 13.3919 13.3928 13.8660 13.8668 k = 0.5360 0.1068-0.2583 ( 2403 PWs) bands (ev): -5.4641 -5.4640 -4.5199 -4.5198 -2.3470 -2.3470 1.1843 1.1843 5.4418 5.4430 5.5807 5.5819 5.9789 5.9791 6.2601 6.2601 7.1783 7.1788 7.4469 7.4469 7.8184 7.8188 8.2427 8.2427 11.7449 11.7450 12.9417 12.9418 13.4080 13.4089 13.9175 13.9185 k = 0.5330 0.1062-0.2318 ( 2401 PWs) bands (ev): -5.4908 -5.4908 -4.5452 -4.5452 -2.3656 -2.3656 1.1564 1.1565 5.5055 5.5069 5.6371 5.6385 6.0264 6.0267 6.2967 6.2967 7.2337 7.2341 7.4758 7.4758 7.8879 7.8884 8.2550 8.2550 11.7179 11.7180 12.9661 12.9662 13.4206 13.4216 13.9150 13.9151 k = 0.5300 0.1056-0.2054 ( 2399 PWs) bands (ev): -5.5153 -5.5153 -4.5683 -4.5683 -2.3828 -2.3827 1.1310 1.1310 5.5289 5.5298 5.7214 5.7225 6.0732 6.0735 6.3312 6.3312 7.2901 7.2906 7.5031 7.5031 7.9544 7.9548 8.2659 8.2659 11.6755 11.6755 13.0061 13.0061 13.4287 13.4297 13.8399 13.8399 k = 0.5270 0.1050-0.1789 ( 2400 PWs) bands (ev): -5.5375 -5.5375 -4.5893 -4.5893 -2.3984 -2.3983 1.1079 1.1079 5.5381 5.5387 5.8041 5.8049 6.1223 6.1225 6.3633 6.3633 7.3463 7.3467 7.5284 7.5284 8.0171 8.0175 8.2757 8.2757 11.6224 11.6225 13.0575 13.0575 13.4323 13.4332 13.7709 13.7709 k = 0.5240 0.1044-0.1525 ( 2394 PWs) bands (ev): -5.5573 -5.5573 -4.6081 -4.6081 -2.4124 -2.4124 1.0872 1.0873 5.5425 5.5430 5.8733 5.8739 6.1762 6.1764 6.3928 6.3928 7.4008 7.4012 7.5517 7.5517 8.0754 8.0757 8.2843 8.2843 11.5636 11.5636 13.1162 13.1162 13.4317 13.4326 13.7084 13.7085 k = 0.5210 0.1038-0.1261 ( 2391 PWs) bands (ev): -5.5749 -5.5749 -4.6248 -4.6247 -2.4248 -2.4248 1.0690 1.0690 5.5448 5.5452 5.9261 5.9266 6.2351 6.2353 6.4195 6.4195 7.4523 7.4527 7.5727 7.5727 8.1285 8.1288 8.2917 8.2917 11.5032 11.5032 13.1781 13.1783 13.4278 13.4284 13.6528 13.6528 k = 0.5180 0.1032-0.0996 ( 2389 PWs) bands (ev): -5.5901 -5.5901 -4.6392 -4.6392 -2.4356 -2.4356 1.0532 1.0532 5.5459 5.5462 5.9642 5.9645 6.2962 6.2963 6.4431 6.4431 7.4996 7.4999 7.5915 7.5915 8.1758 8.1761 8.2979 8.2979 11.4445 11.4445 13.2399 13.2401 13.4214 13.4219 13.6042 13.6042 k = 0.5150 0.1026-0.0732 ( 2377 PWs) bands (ev): -5.6030 -5.6030 -4.6514 -4.6514 -2.4448 -2.4448 1.0398 1.0398 5.5464 5.5466 5.9910 5.9912 6.3551 6.3552 6.4636 6.4636 7.5416 7.5419 7.6076 7.6077 8.2169 8.2171 8.3031 8.3032 11.3904 11.3904 13.2982 13.2987 13.4141 13.4143 13.5628 13.5628 k = 0.5120 0.1020-0.0467 ( 2375 PWs) bands (ev): -5.6136 -5.6135 -4.6614 -4.6614 -2.4524 -2.4524 1.0288 1.0288 5.5465 5.5467 6.0096 6.0098 6.4078 6.4078 6.4806 6.4806 7.5772 7.5774 7.6212 7.6212 8.2511 8.2513 8.3074 8.3074 11.3432 11.3432 13.3493 13.3503 13.4075 13.4080 13.5288 13.5288 k = 0.5090 0.1014-0.0203 ( 2370 PWs) bands (ev): -5.6218 -5.6218 -4.6692 -4.6692 -2.4583 -2.4583 1.0203 1.0203 5.5465 5.5466 6.0224 6.0225 6.4513 6.4513 6.4941 6.4941 7.6055 7.6057 7.6322 7.6323 8.2780 8.2782 8.3107 8.3107 11.3045 11.3045 13.3820 13.3840 13.4109 13.4125 13.5025 13.5026 k = 0.5060 0.1008 0.0062 ( 2372 PWs) bands (ev): -5.6276 -5.6276 -4.6748 -4.6748 -2.4625 -2.4625 1.0142 1.0142 5.5463 5.5464 6.0307 6.0308 6.4834 6.4834 6.5042 6.5042 7.6254 7.6255 7.6409 7.6409 8.2970 8.2972 8.3135 8.3135 11.2759 11.2759 13.3851 13.3861 13.4360 13.4368 13.4847 13.4848 k = 0.5030 0.1002 0.0326 ( 2370 PWs) bands (ev): -5.6312 -5.6312 -4.6781 -4.6781 -2.4650 -2.4650 1.0105 1.0106 5.5462 5.5463 6.0354 6.0354 6.5019 6.5019 6.5115 6.5115 7.6362 7.6363 7.6475 7.6475 8.3073 8.3074 8.3164 8.3164 11.2583 11.2583 13.3829 13.3833 13.4527 13.4530 13.4774 13.4774 k = 0.5000 0.0996 0.0590 ( 2366 PWs) bands (ev): -5.6323 -5.6323 -4.6792 -4.6792 -2.4658 -2.4658 1.0094 1.0094 5.5462 5.5462 6.0369 6.0369 6.5069 6.5069 6.5152 6.5152 7.6393 7.6393 7.6503 7.6503 8.3099 8.3099 8.3182 8.3182 11.2524 11.2524 13.3821 13.3821 13.4558 13.4558 13.4779 13.4779 k = 0.5000-1.2047-0.7140 ( 2390 PWs) bands (ev): -3.1421 -3.1421 -2.2337 -2.2337 -1.7520 -1.7520 0.4240 0.4240 2.0101 2.0101 2.9436 2.9436 4.9339 4.9339 5.0371 5.0371 5.4742 5.4742 6.2303 6.2303 6.4176 6.4176 7.6412 7.6412 9.2583 9.2583 10.9386 10.9386 11.8626 11.8626 13.1088 13.1088 k = 0.5250-1.1971-0.7094 ( 2388 PWs) bands (ev): -3.1418 -3.1418 -2.2352 -2.2352 -1.7506 -1.7506 0.4228 0.4228 2.0122 2.0122 2.9460 2.9460 4.9337 4.9337 5.0087 5.0087 5.5033 5.5034 6.2312 6.2312 6.4131 6.4131 7.6402 7.6402 9.2597 9.2597 10.9420 10.9420 11.8541 11.8541 13.1037 13.1037 k = 0.5499-1.1894-0.7049 ( 2389 PWs) bands (ev): -3.1411 -3.1411 -2.2398 -2.2398 -1.7463 -1.7463 0.4191 0.4191 2.0188 2.0188 2.9531 2.9531 4.9329 4.9329 4.9394 4.9394 5.5749 5.5750 6.2338 6.2338 6.3997 6.3998 7.6372 7.6372 9.2639 9.2639 10.9521 10.9521 11.8292 11.8292 13.0932 13.0933 k = 0.5749-1.1817-0.7003 ( 2383 PWs) bands (ev): -3.1398 -3.1398 -2.2472 -2.2472 -1.7396 -1.7396 0.4132 0.4132 2.0295 2.0295 2.9646 2.9646 4.8503 4.8504 4.9322 4.9323 5.6669 5.6671 6.2381 6.2381 6.3780 6.3781 7.6323 7.6323 9.2705 9.2705 10.9687 10.9687 11.7899 11.7900 13.0852 13.0853 k = 0.5998-1.1741-0.6958 ( 2381 PWs) bands (ev): -3.1382 -3.1382 -2.2570 -2.2570 -1.7305 -1.7305 0.4051 0.4051 2.0445 2.0445 2.9803 2.9803 4.7541 4.7542 4.9310 4.9310 5.7676 5.7678 6.2440 6.2440 6.3487 6.3488 7.6255 7.6255 9.2788 9.2788 10.9913 10.9914 11.7394 11.7395 13.0844 13.0845 k = 0.6248-1.1664-0.6913 ( 2384 PWs) bands (ev): -3.1361 -3.1361 -2.2688 -2.2688 -1.7197 -1.7197 0.3951 0.3951 2.0635 2.0635 2.9995 2.9995 4.6559 4.6560 4.9294 4.9294 5.8709 5.8712 6.2513 6.2513 6.3129 6.3131 7.6171 7.6171 9.2883 9.2883 11.0189 11.0190 11.6813 11.6814 13.0925 13.0926 k = 0.6497-1.1587-0.6867 ( 2384 PWs) bands (ev): -3.1337 -3.1337 -2.2822 -2.2821 -1.7074 -1.7074 0.3834 0.3834 2.0863 2.0863 3.0217 3.0217 4.5587 4.5588 4.9275 4.9275 5.9729 5.9734 6.2600 6.2600 6.2731 6.2734 7.6073 7.6073 9.2980 9.2980 11.0496 11.0497 11.6205 11.6206 13.1095 13.1096 k = 0.6747-1.1511-0.6822 ( 2383 PWs) bands (ev): -3.1311 -3.1311 -2.2966 -2.2966 -1.6941 -1.6941 0.3704 0.3704 2.1127 2.1127 3.0459 3.0459 4.4642 4.4643 4.9255 4.9255 6.0659 6.0666 6.2358 6.2365 6.2698 6.2698 7.5961 7.5961 9.3074 9.3074 11.0797 11.0798 11.5633 11.5635 13.1345 13.1346 k = 0.6996-1.1434-0.6776 ( 2381 PWs) bands (ev): -3.1283 -3.1283 -2.3116 -2.3116 -1.6802 -1.6802 0.3563 0.3563 2.1424 2.1424 3.0713 3.0713 4.3741 4.3742 4.9234 4.9234 6.1129 6.1139 6.2382 6.2391 6.2805 6.2805 7.5839 7.5839 9.3157 9.3157 11.1022 11.1023 11.5187 11.5189 13.1663 13.1664 k = 0.7246-1.1357-0.6731 ( 2377 PWs) bands (ev): -3.1255 -3.1255 -2.3268 -2.3268 -1.6660 -1.6660 0.3415 0.3415 2.1749 2.1749 3.0965 3.0965 4.2898 4.2900 4.9212 4.9212 6.0840 6.0846 6.2918 6.2918 6.3108 6.3113 7.5710 7.5710 9.3225 9.3225 11.1074 11.1075 11.4982 11.4985 13.2033 13.2034 k = 0.7495-1.1281-0.6685 ( 2376 PWs) bands (ev): -3.1227 -3.1227 -2.3419 -2.3418 -1.6519 -1.6519 0.3265 0.3265 2.2098 2.2098 3.1201 3.1201 4.2131 4.2132 4.9190 4.9190 6.0328 6.0332 6.3037 6.3037 6.3989 6.3992 7.5578 7.5578 9.3275 9.3275 11.0887 11.0888 11.5097 11.5100 13.2436 13.2437 k = 0.7745-1.1204-0.6640 ( 2379 PWs) bands (ev): -3.1202 -3.1202 -2.3564 -2.3563 -1.6382 -1.6382 0.3114 0.3114 2.2463 2.2463 3.1407 3.1407 4.1454 4.1455 4.9168 4.9168 5.9767 5.9770 6.3156 6.3156 6.4854 6.4856 7.5444 7.5444 9.3304 9.3304 11.0503 11.0504 11.5496 11.5499 13.2849 13.2850 k = 0.7994-1.1128-0.6595 ( 2377 PWs) bands (ev): -3.1180 -3.1179 -2.3700 -2.3699 -1.6250 -1.6250 0.2968 0.2968 2.2837 2.2837 3.1568 3.1568 4.0886 4.0887 4.9148 4.9148 5.9198 5.9200 6.3274 6.3274 6.5665 6.5666 7.5312 7.5312 9.3315 9.3315 11.0020 11.0021 11.6086 11.6088 13.3236 13.3237 k = 0.8244-1.1051-0.6549 ( 2381 PWs) bands (ev): -3.1162 -3.1162 -2.3824 -2.3824 -1.6127 -1.6127 0.2828 0.2828 2.3209 2.3209 3.1671 3.1671 4.0439 4.0440 4.9129 4.9129 5.8639 5.8641 6.3386 6.3386 6.6399 6.6400 7.5187 7.5187 9.3310 9.3310 10.9515 10.9516 11.6788 11.6789 13.3552 13.3553 Writing output data file Al4C3.save init_run : 0.29s CPU 0.54s WALL ( 1 calls) electrons : 341.23s CPU 353.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.08s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 341.23s CPU 353.97s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 348 calls) cegterg : 310.86s CPU 322.11s WALL ( 723 calls) Called by sum_band: Called by *egterg: h_psi : 285.40s CPU 302.07s WALL ( 11255 calls) s_psi : 3.68s CPU 3.80s WALL ( 11255 calls) g_psi : 0.12s CPU 0.18s WALL ( 10184 calls) cdiaghg : 36.97s CPU 33.36s WALL ( 10532 calls) cegterg:over : 5.20s CPU 5.01s WALL ( 10184 calls) cegterg:upda : 0.84s CPU 2.06s WALL ( 10184 calls) cegterg:last : 0.82s CPU 1.49s WALL ( 2034 calls) Called by h_psi: h_psi:vloc : 278.34s CPU 294.60s WALL ( 11255 calls) h_psi:vnl : 7.02s CPU 7.33s WALL ( 11255 calls) add_vuspsi : 2.38s CPU 2.75s WALL ( 11255 calls) General routines calbec : 4.62s CPU 4.56s WALL ( 11255 calls) fft : 0.04s CPU 0.09s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 259.54s CPU 272.89s WALL ( 789628 calls) interpolate : 0.01s CPU 0.02s WALL ( 4 calls) davcio : 0.04s CPU 0.09s WALL ( 696 calls) Parallel routines fft_scatter : 122.34s CPU 117.02s WALL ( 789651 calls) PWSCF : 5m55.84s CPU 6m17.81s WALL This run was terminated on: 14:57: 9 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=