Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 20 6 466 359 60 Max 24 21 7 472 370 63 Sum 859 733 223 16919 13083 2229 bravais-lattice index = 14 lattice parameter (alat) = 9.1706 a.u. unit-cell volume = 536.2414 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.170564 celldm(2)= 1.000000 celldm(3)= 0.815912 celldm(4)= 0.028745 celldm(5)= 0.028745 celldm(6)= 0.522502 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.522502 0.852638 0.000000 ) a(3) = ( 0.023454 0.013135 0.815469 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.612806 -0.018890 ) b(2) = ( 0.000000 1.172830 -0.018890 ) b(3) = ( 0.000000 0.000000 1.226289 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0131579 0.0073687 -0.0004971), wk = 0.0028409 k( 3) = ( 0.0263158 0.0147375 -0.0009942), wk = 0.0028409 k( 4) = ( 0.0394737 0.0221062 -0.0014914), wk = 0.0028409 k( 5) = ( 0.0526316 0.0294750 -0.0019885), wk = 0.0028409 k( 6) = ( 0.0657895 0.0368437 -0.0024856), wk = 0.0028409 k( 7) = ( 0.0789474 0.0442125 -0.0029827), wk = 0.0028409 k( 8) = ( 0.0921053 0.0515812 -0.0034798), wk = 0.0028409 k( 9) = ( 0.1052632 0.0589500 -0.0039769), wk = 0.0028409 k( 10) = ( 0.1184210 0.0663187 -0.0044741), wk = 0.0028409 k( 11) = ( 0.1315790 0.0736874 -0.0049712), wk = 0.0028409 k( 12) = ( 0.1447368 0.0810562 -0.0054683), wk = 0.0028409 k( 13) = ( 0.1578947 0.0884249 -0.0059654), wk = 0.0028409 k( 14) = ( 0.1710526 0.0957937 -0.0064625), wk = 0.0028409 k( 15) = ( 0.1842105 0.1031624 -0.0069596), wk = 0.0028409 k( 16) = ( 0.1973684 0.1105312 -0.0074568), wk = 0.0028409 k( 17) = ( 0.2105263 0.1178999 -0.0079539), wk = 0.0028409 k( 18) = ( 0.2236842 0.1252687 -0.0084510), wk = 0.0028409 k( 19) = ( 0.2368421 0.1326374 -0.0089481), wk = 0.0028409 k( 20) = ( 0.2500000 0.1400061 -0.0094452), wk = 0.0028409 k( 21) = ( 0.2631579 0.1473749 -0.0099424), wk = 0.0028409 k( 22) = ( 0.2763158 0.1547436 -0.0104395), wk = 0.0028409 k( 23) = ( 0.2894737 0.1621124 -0.0109366), wk = 0.0028409 k( 24) = ( 0.3026316 0.1694811 -0.0114337), wk = 0.0028409 k( 25) = ( 0.3157895 0.1768499 -0.0119308), wk = 0.0028409 k( 26) = ( 0.3289474 0.1842186 -0.0124279), wk = 0.0028409 k( 27) = ( 0.3421053 0.1915873 -0.0129251), wk = 0.0028409 k( 28) = ( 0.3552632 0.1989561 -0.0134222), wk = 0.0028409 k( 29) = ( 0.3684211 0.2063248 -0.0139193), wk = 0.0028409 k( 30) = ( 0.3815789 0.2136936 -0.0144164), wk = 0.0028409 k( 31) = ( 0.3947368 0.2210623 -0.0149135), wk = 0.0028409 k( 32) = ( 0.4078947 0.2284311 -0.0154106), wk = 0.0028409 k( 33) = ( 0.4210526 0.2357998 -0.0159078), wk = 0.0028409 k( 34) = ( 0.4342105 0.2431686 -0.0164049), wk = 0.0028409 k( 35) = ( 0.4473684 0.2505373 -0.0169020), wk = 0.0028409 k( 36) = ( 0.4605263 0.2579061 -0.0173991), wk = 0.0028409 k( 37) = ( 0.4736842 0.2652748 -0.0178962), wk = 0.0028409 k( 38) = ( 0.4868421 0.2726435 -0.0183934), wk = 0.0028409 k( 39) = ( 0.5000000 0.2800123 -0.0188905), wk = 0.0028409 k( 40) = ( 0.5000000 0.2800123 -0.0188905), wk = 0.0028409 k( 41) = ( 0.5004382 0.2802577 -0.0036532), wk = 0.0028409 k( 42) = ( 0.5008765 0.2805031 0.0115841), wk = 0.0028409 k( 43) = ( 0.5013147 0.2807486 0.0268214), wk = 0.0028409 k( 44) = ( 0.5017529 0.2809940 0.0420586), wk = 0.0028409 k( 45) = ( 0.5021912 0.2812394 0.0572959), wk = 0.0028409 k( 46) = ( 0.5026294 0.2814848 0.0725332), wk = 0.0028409 k( 47) = ( 0.5030676 0.2817302 0.0877705), wk = 0.0028409 k( 48) = ( 0.5035059 0.2819757 0.1030078), wk = 0.0028409 k( 49) = ( 0.5039441 0.2822211 0.1182450), wk = 0.0028409 k( 50) = ( 0.5043824 0.2824665 0.1334823), wk = 0.0028409 k( 51) = ( 0.5048206 0.2827119 0.1487196), wk = 0.0028409 k( 52) = ( 0.5052588 0.2829574 0.1639569), wk = 0.0028409 k( 53) = ( 0.5056971 0.2832028 0.1791942), wk = 0.0028409 k( 54) = ( 0.5061353 0.2834482 0.1944314), wk = 0.0028409 k( 55) = ( 0.5065735 0.2836936 0.2096687), wk = 0.0028409 k( 56) = ( 0.5070118 0.2839390 0.2249060), wk = 0.0028409 k( 57) = ( 0.5074500 0.2841845 0.2401433), wk = 0.0028409 k( 58) = ( 0.5078882 0.2844299 0.2553805), wk = 0.0028409 k( 59) = ( 0.5083265 0.2846753 0.2706178), wk = 0.0028409 k( 60) = ( 0.5087647 0.2849207 0.2858551), wk = 0.0028409 k( 61) = ( 0.5092030 0.2851662 0.3010924), wk = 0.0028409 k( 62) = ( 0.5096412 0.2854116 0.3163297), wk = 0.0028409 k( 63) = ( 0.5100794 0.2856570 0.3315669), wk = 0.0028409 k( 64) = ( 0.5105177 0.2859024 0.3468042), wk = 0.0028409 k( 65) = ( 0.5109559 0.2861479 0.3620415), wk = 0.0028409 k( 66) = ( 0.5113941 0.2863933 0.3772788), wk = 0.0028409 k( 67) = ( 0.5118324 0.2866387 0.3925160), wk = 0.0028409 k( 68) = ( 0.5122706 0.2868841 0.4077533), wk = 0.0028409 k( 69) = ( 0.5127088 0.2871295 0.4229906), wk = 0.0028409 k( 70) = ( 0.5131471 0.2873750 0.4382279), wk = 0.0028409 k( 71) = ( 0.5135853 0.2876204 0.4534652), wk = 0.0028409 k( 72) = ( 0.5140235 0.2878658 0.4687024), wk = 0.0028409 k( 73) = ( 0.5144618 0.2881112 0.4839397), wk = 0.0028409 k( 74) = ( 0.5149000 0.2883567 0.4991770), wk = 0.0028409 k( 75) = ( 0.5153382 0.2886021 0.5144143), wk = 0.0028409 k( 76) = ( 0.5157765 0.2888475 0.5296516), wk = 0.0028409 k( 77) = ( 0.5162147 0.2890929 0.5448888), wk = 0.0028409 k( 78) = ( 0.5166530 0.2893383 0.5601261), wk = 0.0028409 k( 79) = ( 0.5170912 0.2895838 0.5753634), wk = 0.0028409 k( 80) = ( 0.5170912 0.2895838 0.5753634), wk = 0.0028409 k( 81) = ( 0.5085456 0.2847980 0.5848086), wk = 0.0028409 k( 82) = ( 0.5000000 0.2800123 0.5942539), wk = 0.0028409 k( 83) = ( 0.5000000 0.2800123 0.5942539), wk = 0.0028409 k( 84) = ( 0.5073766 0.2668403 0.5942539), wk = 0.0028409 k( 85) = ( 0.5147532 0.2536684 0.5942539), wk = 0.0028409 k( 86) = ( 0.5221298 0.2404965 0.5942539), wk = 0.0028409 k( 87) = ( 0.5295064 0.2273245 0.5942539), wk = 0.0028409 k( 88) = ( 0.5368830 0.2141526 0.5942539), wk = 0.0028409 k( 89) = ( 0.5442596 0.2009807 0.5942539), wk = 0.0028409 k( 90) = ( 0.5516363 0.1878087 0.5942539), wk = 0.0028409 k( 91) = ( 0.5590129 0.1746368 0.5942539), wk = 0.0028409 k( 92) = ( 0.5663895 0.1614649 0.5942539), wk = 0.0028409 k( 93) = ( 0.5737661 0.1482929 0.5942539), wk = 0.0028409 k( 94) = ( 0.5811427 0.1351210 0.5942539), wk = 0.0028409 k( 95) = ( 0.5885193 0.1219491 0.5942539), wk = 0.0028409 k( 96) = ( 0.5958959 0.1087771 0.5942539), wk = 0.0028409 k( 97) = ( 0.6032725 0.0956052 0.5942539), wk = 0.0028409 k( 98) = ( 0.6106491 0.0824332 0.5942539), wk = 0.0028409 k( 99) = ( 0.6180257 0.0692613 0.5942539), wk = 0.0028409 k( 100) = ( 0.6254023 0.0560894 0.5942539), wk = 0.0028409 k( 101) = ( 0.6327789 0.0429174 0.5942539), wk = 0.0028409 k( 102) = ( 0.6401556 0.0297455 0.5942539), wk = 0.0028409 k( 103) = ( 0.6475322 0.0165736 0.5942539), wk = 0.0028409 k( 104) = ( 0.6549088 0.0034016 0.5942539), wk = 0.0028409 k( 105) = ( 0.6622854 -0.0097703 0.5942539), wk = 0.0028409 k( 106) = ( 0.6696620 -0.0229423 0.5942539), wk = 0.0028409 k( 107) = ( 0.6770386 -0.0361142 0.5942539), wk = 0.0028409 k( 108) = ( 0.3229614 -0.5766915 0.6131443), wk = 0.0028409 k( 109) = ( 0.3154507 -0.5632801 0.6131443), wk = 0.0028409 k( 110) = ( 0.3079400 -0.5498686 0.6131443), wk = 0.0028409 k( 111) = ( 0.3004292 -0.5364572 0.6131443), wk = 0.0028409 k( 112) = ( 0.2929185 -0.5230458 0.6131443), wk = 0.0028409 k( 113) = ( 0.2854078 -0.5096344 0.6131443), wk = 0.0028409 k( 114) = ( 0.2778970 -0.4962229 0.6131443), wk = 0.0028409 k( 115) = ( 0.2703863 -0.4828115 0.6131443), wk = 0.0028409 k( 116) = ( 0.2628756 -0.4694001 0.6131443), wk = 0.0028409 k( 117) = ( 0.2553648 -0.4559886 0.6131443), wk = 0.0028409 k( 118) = ( 0.2478541 -0.4425772 0.6131443), wk = 0.0028409 k( 119) = ( 0.2403434 -0.4291658 0.6131443), wk = 0.0028409 k( 120) = ( 0.2328326 -0.4157543 0.6131443), wk = 0.0028409 k( 121) = ( 0.2253219 -0.4023429 0.6131443), wk = 0.0028409 k( 122) = ( 0.2178112 -0.3889315 0.6131443), wk = 0.0028409 k( 123) = ( 0.2103004 -0.3755200 0.6131443), wk = 0.0028409 k( 124) = ( 0.2027897 -0.3621086 0.6131443), wk = 0.0028409 k( 125) = ( 0.1952790 -0.3486972 0.6131443), wk = 0.0028409 k( 126) = ( 0.1877683 -0.3352858 0.6131443), wk = 0.0028409 k( 127) = ( 0.1802575 -0.3218743 0.6131443), wk = 0.0028409 k( 128) = ( 0.1727468 -0.3084629 0.6131443), wk = 0.0028409 k( 129) = ( 0.1652361 -0.2950515 0.6131443), wk = 0.0028409 k( 130) = ( 0.1577253 -0.2816400 0.6131443), wk = 0.0028409 k( 131) = ( 0.1502146 -0.2682286 0.6131443), wk = 0.0028409 k( 132) = ( 0.1427039 -0.2548172 0.6131443), wk = 0.0028409 k( 133) = ( 0.1351932 -0.2414058 0.6131443), wk = 0.0028409 k( 134) = ( 0.1276824 -0.2279943 0.6131443), wk = 0.0028409 k( 135) = ( 0.1201717 -0.2145829 0.6131443), wk = 0.0028409 k( 136) = ( 0.1126610 -0.2011715 0.6131443), wk = 0.0028409 k( 137) = ( 0.1051502 -0.1877600 0.6131443), wk = 0.0028409 k( 138) = ( 0.0976395 -0.1743486 0.6131443), wk = 0.0028409 k( 139) = ( 0.0901288 -0.1609372 0.6131443), wk = 0.0028409 k( 140) = ( 0.0826180 -0.1475257 0.6131443), wk = 0.0028409 k( 141) = ( 0.0751073 -0.1341143 0.6131443), wk = 0.0028409 k( 142) = ( 0.0675966 -0.1207029 0.6131443), wk = 0.0028409 k( 143) = ( 0.0600858 -0.1072914 0.6131443), wk = 0.0028409 k( 144) = ( 0.0525751 -0.0938800 0.6131443), wk = 0.0028409 k( 145) = ( 0.0450644 -0.0804686 0.6131443), wk = 0.0028409 k( 146) = ( 0.0375537 -0.0670571 0.6131443), wk = 0.0028409 k( 147) = ( 0.0300429 -0.0536457 0.6131443), wk = 0.0028409 k( 148) = ( 0.0225322 -0.0402343 0.6131443), wk = 0.0028409 k( 149) = ( 0.0150215 -0.0268229 0.6131443), wk = 0.0028409 k( 150) = ( 0.0075107 -0.0134114 0.6131443), wk = 0.0028409 k( 151) = ( 0.0000000 0.0000000 0.6131443), wk = 0.0028409 k( 152) = ( 0.0000000 0.0000000 0.6131443), wk = 0.0028409 k( 153) = ( 0.0134141 0.0075122 0.6131443), wk = 0.0028409 k( 154) = ( 0.0268283 0.0150245 0.6131443), wk = 0.0028409 k( 155) = ( 0.0402424 0.0225367 0.6131443), wk = 0.0028409 k( 156) = ( 0.0536565 0.0300490 0.6131443), wk = 0.0028409 k( 157) = ( 0.0670707 0.0375612 0.6131443), wk = 0.0028409 k( 158) = ( 0.0804848 0.0450735 0.6131443), wk = 0.0028409 k( 159) = ( 0.0938989 0.0525857 0.6131443), wk = 0.0028409 k( 160) = ( 0.1073131 0.0600980 0.6131443), wk = 0.0028409 k( 161) = ( 0.1207272 0.0676102 0.6131443), wk = 0.0028409 k( 162) = ( 0.1341413 0.0751224 0.6131443), wk = 0.0028409 k( 163) = ( 0.1475555 0.0826347 0.6131443), wk = 0.0028409 k( 164) = ( 0.1609696 0.0901469 0.6131443), wk = 0.0028409 k( 165) = ( 0.1743837 0.0976592 0.6131443), wk = 0.0028409 k( 166) = ( 0.1877979 0.1051714 0.6131443), wk = 0.0028409 k( 167) = ( 0.2012120 0.1126837 0.6131443), wk = 0.0028409 k( 168) = ( 0.2146261 0.1201959 0.6131443), wk = 0.0028409 k( 169) = ( 0.2280403 0.1277082 0.6131443), wk = 0.0028409 k( 170) = ( 0.2414544 0.1352204 0.6131443), wk = 0.0028409 k( 171) = ( 0.2548685 0.1427326 0.6131443), wk = 0.0028409 k( 172) = ( 0.2682827 0.1502449 0.6131443), wk = 0.0028409 k( 173) = ( 0.2816968 0.1577571 0.6131443), wk = 0.0028409 k( 174) = ( 0.2951109 0.1652694 0.6131443), wk = 0.0028409 k( 175) = ( 0.3085251 0.1727816 0.6131443), wk = 0.0028409 k( 176) = ( 0.3219392 0.1802939 0.6131443), wk = 0.0028409 k( 177) = ( 0.3353533 0.1878061 0.6131443), wk = 0.0028409 k( 178) = ( 0.3487675 0.1953183 0.6131443), wk = 0.0028409 k( 179) = ( 0.3621816 0.2028306 0.6131443), wk = 0.0028409 k( 180) = ( 0.3755957 0.2103428 0.6131443), wk = 0.0028409 k( 181) = ( 0.3890099 0.2178551 0.6131443), wk = 0.0028409 k( 182) = ( 0.4024240 0.2253673 0.6131443), wk = 0.0028409 k( 183) = ( 0.4158381 0.2328796 0.6131443), wk = 0.0028409 k( 184) = ( 0.4292523 0.2403918 0.6131443), wk = 0.0028409 k( 185) = ( 0.4426664 0.2479041 0.6131443), wk = 0.0028409 k( 186) = ( 0.4560805 0.2554163 0.6131443), wk = 0.0028409 k( 187) = ( 0.4694947 0.2629285 0.6131443), wk = 0.0028409 k( 188) = ( 0.4829088 0.2704408 0.6131443), wk = 0.0028409 k( 189) = ( 0.5000000 0.2800123 -0.0188905), wk = 0.0028409 k( 190) = ( 0.5074569 0.2666970 -0.0188905), wk = 0.0028409 k( 191) = ( 0.5149137 0.2533818 -0.0188905), wk = 0.0028409 k( 192) = ( 0.5223706 0.2400665 -0.0188905), wk = 0.0028409 k( 193) = ( 0.5298275 0.2267513 -0.0188905), wk = 0.0028409 k( 194) = ( 0.5372843 0.2134360 -0.0188905), wk = 0.0028409 k( 195) = ( 0.5447412 0.2001208 -0.0188905), wk = 0.0028409 k( 196) = ( 0.5521981 0.1868055 -0.0188905), wk = 0.0028409 k( 197) = ( 0.5596549 0.1734903 -0.0188905), wk = 0.0028409 k( 198) = ( 0.5671118 0.1601750 -0.0188905), wk = 0.0028409 k( 199) = ( 0.5745687 0.1468598 -0.0188905), wk = 0.0028409 k( 200) = ( 0.5820255 0.1335445 -0.0188905), wk = 0.0028409 k( 201) = ( 0.5894824 0.1202293 -0.0188905), wk = 0.0028409 k( 202) = ( 0.5969393 0.1069141 -0.0188905), wk = 0.0028409 k( 203) = ( 0.6043961 0.0935988 -0.0188905), wk = 0.0028409 k( 204) = ( 0.6118530 0.0802836 -0.0188905), wk = 0.0028409 k( 205) = ( 0.6193099 0.0669683 -0.0188905), wk = 0.0028409 k( 206) = ( 0.6267667 0.0536530 -0.0188905), wk = 0.0028409 k( 207) = ( 0.6342236 0.0403378 -0.0188905), wk = 0.0028409 k( 208) = ( 0.6416805 0.0270226 -0.0188905), wk = 0.0028409 k( 209) = ( 0.6491373 0.0137073 -0.0188905), wk = 0.0028409 k( 210) = ( 0.6565942 0.0003921 -0.0188905), wk = 0.0028409 k( 211) = ( 0.6640511 -0.0129232 -0.0188905), wk = 0.0028409 k( 212) = ( 0.6715079 -0.0262384 -0.0188905), wk = 0.0028409 k( 213) = ( 0.3284921 -0.5865673 0.0000000), wk = 0.0028409 k( 214) = ( 0.3210264 -0.5732362 0.0000000), wk = 0.0028409 k( 215) = ( 0.3135606 -0.5599051 0.0000000), wk = 0.0028409 k( 216) = ( 0.3060949 -0.5465740 0.0000000), wk = 0.0028409 k( 217) = ( 0.2986292 -0.5332430 0.0000000), wk = 0.0028409 k( 218) = ( 0.2911634 -0.5199119 0.0000000), wk = 0.0028409 k( 219) = ( 0.2836977 -0.5065808 0.0000000), wk = 0.0028409 k( 220) = ( 0.2762320 -0.4932497 0.0000000), wk = 0.0028409 k( 221) = ( 0.2687662 -0.4799187 0.0000000), wk = 0.0028409 k( 222) = ( 0.2613005 -0.4665876 0.0000000), wk = 0.0028409 k( 223) = ( 0.2538348 -0.4532565 0.0000000), wk = 0.0028409 k( 224) = ( 0.2463691 -0.4399255 0.0000000), wk = 0.0028409 k( 225) = ( 0.2389033 -0.4265944 0.0000000), wk = 0.0028409 k( 226) = ( 0.2314376 -0.4132633 0.0000000), wk = 0.0028409 k( 227) = ( 0.2239719 -0.3999322 0.0000000), wk = 0.0028409 k( 228) = ( 0.2165061 -0.3866012 0.0000000), wk = 0.0028409 k( 229) = ( 0.2090404 -0.3732701 0.0000000), wk = 0.0028409 k( 230) = ( 0.2015747 -0.3599390 0.0000000), wk = 0.0028409 k( 231) = ( 0.1941090 -0.3466079 0.0000000), wk = 0.0028409 k( 232) = ( 0.1866432 -0.3332768 0.0000000), wk = 0.0028409 k( 233) = ( 0.1791775 -0.3199458 0.0000000), wk = 0.0028409 k( 234) = ( 0.1717118 -0.3066147 0.0000000), wk = 0.0028409 k( 235) = ( 0.1642460 -0.2932836 0.0000000), wk = 0.0028409 k( 236) = ( 0.1567803 -0.2799526 0.0000000), wk = 0.0028409 k( 237) = ( 0.1493146 -0.2666215 0.0000000), wk = 0.0028409 k( 238) = ( 0.1418488 -0.2532904 0.0000000), wk = 0.0028409 k( 239) = ( 0.1343831 -0.2399593 0.0000000), wk = 0.0028409 k( 240) = ( 0.1269174 -0.2266283 0.0000000), wk = 0.0028409 k( 241) = ( 0.1194517 -0.2132972 0.0000000), wk = 0.0028409 k( 242) = ( 0.1119859 -0.1999661 0.0000000), wk = 0.0028409 k( 243) = ( 0.1045202 -0.1866350 0.0000000), wk = 0.0028409 k( 244) = ( 0.0970545 -0.1733040 0.0000000), wk = 0.0028409 k( 245) = ( 0.0895887 -0.1599729 0.0000000), wk = 0.0028409 k( 246) = ( 0.0821230 -0.1466418 0.0000000), wk = 0.0028409 k( 247) = ( 0.0746573 -0.1333107 0.0000000), wk = 0.0028409 k( 248) = ( 0.0671916 -0.1199797 0.0000000), wk = 0.0028409 k( 249) = ( 0.0597258 -0.1066486 0.0000000), wk = 0.0028409 k( 250) = ( 0.0522601 -0.0933175 0.0000000), wk = 0.0028409 k( 251) = ( 0.0447944 -0.0799864 0.0000000), wk = 0.0028409 k( 252) = ( 0.0373286 -0.0666554 0.0000000), wk = 0.0028409 k( 253) = ( 0.0298629 -0.0533243 0.0000000), wk = 0.0028409 k( 254) = ( 0.0223972 -0.0399932 0.0000000), wk = 0.0028409 k( 255) = ( 0.0149315 -0.0266622 0.0000000), wk = 0.0028409 k( 256) = ( 0.0074657 -0.0133311 0.0000000), wk = 0.0028409 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 259) = ( 0.0131579 -0.0080632 -0.0002486), wk = 0.0028409 k( 260) = ( 0.0263158 -0.0161265 -0.0004971), wk = 0.0028409 k( 261) = ( 0.0394737 -0.0241897 -0.0007457), wk = 0.0028409 k( 262) = ( 0.0526316 -0.0322529 -0.0009942), wk = 0.0028409 k( 263) = ( 0.0657895 -0.0403162 -0.0012428), wk = 0.0028409 k( 264) = ( 0.0789474 -0.0483794 -0.0014914), wk = 0.0028409 k( 265) = ( 0.0921053 -0.0564426 -0.0017399), wk = 0.0028409 k( 266) = ( 0.1052632 -0.0645059 -0.0019885), wk = 0.0028409 k( 267) = ( 0.1184210 -0.0725691 -0.0022370), wk = 0.0028409 k( 268) = ( 0.1315790 -0.0806323 -0.0024856), wk = 0.0028409 k( 269) = ( 0.1447368 -0.0886956 -0.0027341), wk = 0.0028409 k( 270) = ( 0.1578947 -0.0967588 -0.0029827), wk = 0.0028409 k( 271) = ( 0.1710526 -0.1048220 -0.0032313), wk = 0.0028409 k( 272) = ( 0.1842105 -0.1128853 -0.0034798), wk = 0.0028409 k( 273) = ( 0.1973684 -0.1209485 -0.0037284), wk = 0.0028409 k( 274) = ( 0.2105263 -0.1290117 -0.0039769), wk = 0.0028409 k( 275) = ( 0.2236842 -0.1370750 -0.0042255), wk = 0.0028409 k( 276) = ( 0.2368421 -0.1451382 -0.0044741), wk = 0.0028409 k( 277) = ( 0.2500000 -0.1532014 -0.0047226), wk = 0.0028409 k( 278) = ( 0.2631579 -0.1612647 -0.0049712), wk = 0.0028409 k( 279) = ( 0.2763158 -0.1693279 -0.0052197), wk = 0.0028409 k( 280) = ( 0.2894737 -0.1773911 -0.0054683), wk = 0.0028409 k( 281) = ( 0.3026316 -0.1854544 -0.0057169), wk = 0.0028409 k( 282) = ( 0.3157895 -0.1935176 -0.0059654), wk = 0.0028409 k( 283) = ( 0.3289474 -0.2015808 -0.0062140), wk = 0.0028409 k( 284) = ( 0.3421053 -0.2096441 -0.0064625), wk = 0.0028409 k( 285) = ( 0.3552632 -0.2177073 -0.0067111), wk = 0.0028409 k( 286) = ( 0.3684211 -0.2257705 -0.0069596), wk = 0.0028409 k( 287) = ( 0.3815789 -0.2338338 -0.0072082), wk = 0.0028409 k( 288) = ( 0.3947368 -0.2418970 -0.0074568), wk = 0.0028409 k( 289) = ( 0.4078947 -0.2499602 -0.0077053), wk = 0.0028409 k( 290) = ( 0.4210526 -0.2580235 -0.0079539), wk = 0.0028409 k( 291) = ( 0.4342105 -0.2660867 -0.0082024), wk = 0.0028409 k( 292) = ( 0.4473684 -0.2741499 -0.0084510), wk = 0.0028409 k( 293) = ( 0.4605263 -0.2822132 -0.0086996), wk = 0.0028409 k( 294) = ( 0.4736842 -0.2902764 -0.0089481), wk = 0.0028409 k( 295) = ( 0.4868421 -0.2983396 -0.0091967), wk = 0.0028409 k( 296) = ( 0.5000000 -0.3064029 -0.0094452), wk = 0.0028409 k( 297) = ( 0.5000000 -0.3064029 0.6036991), wk = 0.0028409 k( 298) = ( 0.4909091 -0.3008319 0.5927227), wk = 0.0028409 k( 299) = ( 0.4818182 -0.2952609 0.5817464), wk = 0.0028409 k( 300) = ( 0.4727273 -0.2896900 0.5707700), wk = 0.0028409 k( 301) = ( 0.4636364 -0.2841190 0.5597937), wk = 0.0028409 k( 302) = ( 0.4545455 -0.2785480 0.5488173), wk = 0.0028409 k( 303) = ( 0.4454546 -0.2729771 0.5378410), wk = 0.0028409 k( 304) = ( 0.4363636 -0.2674061 0.5268647), wk = 0.0028409 k( 305) = ( 0.4272727 -0.2618352 0.5158883), wk = 0.0028409 k( 306) = ( 0.4181818 -0.2562642 0.5049120), wk = 0.0028409 k( 307) = ( 0.4090909 -0.2506932 0.4939356), wk = 0.0028409 k( 308) = ( 0.4000000 -0.2451223 0.4829593), wk = 0.0028409 k( 309) = ( 0.3909091 -0.2395513 0.4719829), wk = 0.0028409 k( 310) = ( 0.3818182 -0.2339804 0.4610066), wk = 0.0028409 k( 311) = ( 0.3727273 -0.2284094 0.4500302), wk = 0.0028409 k( 312) = ( 0.3636364 -0.2228384 0.4390539), wk = 0.0028409 k( 313) = ( 0.3545454 -0.2172675 0.4280775), wk = 0.0028409 k( 314) = ( 0.3454546 -0.2116965 0.4171012), wk = 0.0028409 k( 315) = ( 0.3363636 -0.2061256 0.4061248), wk = 0.0028409 k( 316) = ( 0.3272727 -0.2005546 0.3951485), wk = 0.0028409 k( 317) = ( 0.3181818 -0.1949836 0.3841721), wk = 0.0028409 k( 318) = ( 0.3090909 -0.1894127 0.3731958), wk = 0.0028409 k( 319) = ( 0.3000000 -0.1838417 0.3622195), wk = 0.0028409 k( 320) = ( 0.2909091 -0.1782707 0.3512431), wk = 0.0028409 k( 321) = ( 0.2818182 -0.1726998 0.3402668), wk = 0.0028409 k( 322) = ( 0.2727273 -0.1671288 0.3292904), wk = 0.0028409 k( 323) = ( 0.2636364 -0.1615579 0.3183141), wk = 0.0028409 k( 324) = ( 0.2545455 -0.1559869 0.3073377), wk = 0.0028409 k( 325) = ( 0.2454545 -0.1504159 0.2963614), wk = 0.0028409 k( 326) = ( 0.2363636 -0.1448450 0.2853850), wk = 0.0028409 k( 327) = ( 0.2272727 -0.1392740 0.2744087), wk = 0.0028409 k( 328) = ( 0.2181818 -0.1337031 0.2634323), wk = 0.0028409 k( 329) = ( 0.2090909 -0.1281321 0.2524560), wk = 0.0028409 k( 330) = ( 0.2000000 -0.1225611 0.2414796), wk = 0.0028409 k( 331) = ( 0.1909091 -0.1169902 0.2305033), wk = 0.0028409 k( 332) = ( 0.1818182 -0.1114192 0.2195269), wk = 0.0028409 k( 333) = ( 0.1727273 -0.1058483 0.2085506), wk = 0.0028409 k( 334) = ( 0.1636364 -0.1002773 0.1975742), wk = 0.0028409 k( 335) = ( 0.1545455 -0.0947063 0.1865979), wk = 0.0028409 k( 336) = ( 0.1454545 -0.0891354 0.1756216), wk = 0.0028409 k( 337) = ( 0.1363636 -0.0835644 0.1646452), wk = 0.0028409 k( 338) = ( 0.1272727 -0.0779935 0.1536689), wk = 0.0028409 k( 339) = ( 0.1181818 -0.0724225 0.1426925), wk = 0.0028409 k( 340) = ( 0.1090909 -0.0668515 0.1317162), wk = 0.0028409 k( 341) = ( 0.1000000 -0.0612806 0.1207398), wk = 0.0028409 k( 342) = ( 0.0909091 -0.0557096 0.1097635), wk = 0.0028409 k( 343) = ( 0.0818182 -0.0501386 0.0987871), wk = 0.0028409 k( 344) = ( 0.0727273 -0.0445677 0.0878108), wk = 0.0028409 k( 345) = ( 0.0636364 -0.0389967 0.0768344), wk = 0.0028409 k( 346) = ( 0.0545455 -0.0334258 0.0658581), wk = 0.0028409 k( 347) = ( 0.0454546 -0.0278548 0.0548817), wk = 0.0028409 k( 348) = ( 0.0363636 -0.0222838 0.0439054), wk = 0.0028409 k( 349) = ( 0.0272727 -0.0167129 0.0329290), wk = 0.0028409 k( 350) = ( 0.0181818 -0.0111419 0.0219527), wk = 0.0028409 k( 351) = ( 0.0090909 -0.0055710 0.0109763), wk = 0.0028409 k( 352) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0131579 0.0131579 0.0000000), wk = 0.0028409 k( 3) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0028409 k( 4) = ( 0.0394737 0.0394737 0.0000000), wk = 0.0028409 k( 5) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0028409 k( 6) = ( 0.0657895 0.0657895 0.0000000), wk = 0.0028409 k( 7) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0028409 k( 8) = ( 0.0921053 0.0921053 0.0000000), wk = 0.0028409 k( 9) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0028409 k( 10) = ( 0.1184210 0.1184211 0.0000000), wk = 0.0028409 k( 11) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0028409 k( 12) = ( 0.1447368 0.1447368 0.0000000), wk = 0.0028409 k( 13) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0028409 k( 14) = ( 0.1710526 0.1710526 0.0000000), wk = 0.0028409 k( 15) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0028409 k( 16) = ( 0.1973684 0.1973684 0.0000000), wk = 0.0028409 k( 17) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0028409 k( 18) = ( 0.2236842 0.2236842 0.0000000), wk = 0.0028409 k( 19) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0028409 k( 20) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028409 k( 21) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0028409 k( 22) = ( 0.2763158 0.2763158 0.0000000), wk = 0.0028409 k( 23) = ( 0.2894737 0.2894737 0.0000000), wk = 0.0028409 k( 24) = ( 0.3026316 0.3026316 0.0000000), wk = 0.0028409 k( 25) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0028409 k( 26) = ( 0.3289474 0.3289474 0.0000000), wk = 0.0028409 k( 27) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0028409 k( 28) = ( 0.3552632 0.3552632 0.0000000), wk = 0.0028409 k( 29) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0028409 k( 30) = ( 0.3815789 0.3815790 0.0000000), wk = 0.0028409 k( 31) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0028409 k( 32) = ( 0.4078947 0.4078947 0.0000000), wk = 0.0028409 k( 33) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0028409 k( 34) = ( 0.4342105 0.4342105 0.0000000), wk = 0.0028409 k( 35) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0028409 k( 36) = ( 0.4605263 0.4605263 0.0000000), wk = 0.0028409 k( 37) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0028409 k( 38) = ( 0.4868421 0.4868421 0.0000000), wk = 0.0028409 k( 39) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028409 k( 40) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028409 k( 41) = ( 0.5004382 0.5004382 0.0124390), wk = 0.0028409 k( 42) = ( 0.5008765 0.5008765 0.0248781), wk = 0.0028409 k( 43) = ( 0.5013147 0.5013147 0.0373171), wk = 0.0028409 k( 44) = ( 0.5017529 0.5017529 0.0497561), wk = 0.0028409 k( 45) = ( 0.5021912 0.5021912 0.0621951), wk = 0.0028409 k( 46) = ( 0.5026294 0.5026294 0.0746341), wk = 0.0028409 k( 47) = ( 0.5030676 0.5030676 0.0870732), wk = 0.0028409 k( 48) = ( 0.5035059 0.5035059 0.0995122), wk = 0.0028409 k( 49) = ( 0.5039441 0.5039441 0.1119512), wk = 0.0028409 k( 50) = ( 0.5043824 0.5043824 0.1243902), wk = 0.0028409 k( 51) = ( 0.5048206 0.5048206 0.1368293), wk = 0.0028409 k( 52) = ( 0.5052588 0.5052588 0.1492683), wk = 0.0028409 k( 53) = ( 0.5056971 0.5056971 0.1617073), wk = 0.0028409 k( 54) = ( 0.5061353 0.5061353 0.1741464), wk = 0.0028409 k( 55) = ( 0.5065735 0.5065735 0.1865854), wk = 0.0028409 k( 56) = ( 0.5070118 0.5070118 0.1990244), wk = 0.0028409 k( 57) = ( 0.5074500 0.5074500 0.2114634), wk = 0.0028409 k( 58) = ( 0.5078882 0.5078882 0.2239025), wk = 0.0028409 k( 59) = ( 0.5083265 0.5083265 0.2363415), wk = 0.0028409 k( 60) = ( 0.5087647 0.5087647 0.2487805), wk = 0.0028409 k( 61) = ( 0.5092030 0.5092030 0.2612195), wk = 0.0028409 k( 62) = ( 0.5096412 0.5096412 0.2736586), wk = 0.0028409 k( 63) = ( 0.5100794 0.5100794 0.2860976), wk = 0.0028409 k( 64) = ( 0.5105177 0.5105177 0.2985366), wk = 0.0028409 k( 65) = ( 0.5109559 0.5109559 0.3109756), wk = 0.0028409 k( 66) = ( 0.5113941 0.5113941 0.3234147), wk = 0.0028409 k( 67) = ( 0.5118324 0.5118324 0.3358537), wk = 0.0028409 k( 68) = ( 0.5122706 0.5122706 0.3482927), wk = 0.0028409 k( 69) = ( 0.5127088 0.5127088 0.3607317), wk = 0.0028409 k( 70) = ( 0.5131471 0.5131471 0.3731707), wk = 0.0028409 k( 71) = ( 0.5135853 0.5135853 0.3856098), wk = 0.0028409 k( 72) = ( 0.5140235 0.5140236 0.3980488), wk = 0.0028409 k( 73) = ( 0.5144618 0.5144618 0.4104878), wk = 0.0028409 k( 74) = ( 0.5149000 0.5149000 0.4229269), wk = 0.0028409 k( 75) = ( 0.5153382 0.5153382 0.4353659), wk = 0.0028409 k( 76) = ( 0.5157765 0.5157765 0.4478049), wk = 0.0028409 k( 77) = ( 0.5162147 0.5162147 0.4602439), wk = 0.0028409 k( 78) = ( 0.5166530 0.5166530 0.4726830), wk = 0.0028409 k( 79) = ( 0.5170912 0.5170912 0.4851220), wk = 0.0028409 k( 80) = ( 0.5170912 0.5170912 0.4851220), wk = 0.0028409 k( 81) = ( 0.5085456 0.5085456 0.4925610), wk = 0.0028409 k( 82) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 83) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 84) = ( 0.5073766 0.4926234 0.5000000), wk = 0.0028409 k( 85) = ( 0.5147532 0.4852468 0.5000000), wk = 0.0028409 k( 86) = ( 0.5221298 0.4778702 0.5000000), wk = 0.0028409 k( 87) = ( 0.5295064 0.4704936 0.5000000), wk = 0.0028409 k( 88) = ( 0.5368830 0.4631170 0.5000000), wk = 0.0028409 k( 89) = ( 0.5442596 0.4557404 0.5000000), wk = 0.0028409 k( 90) = ( 0.5516363 0.4483637 0.5000000), wk = 0.0028409 k( 91) = ( 0.5590129 0.4409871 0.5000000), wk = 0.0028409 k( 92) = ( 0.5663895 0.4336105 0.5000000), wk = 0.0028409 k( 93) = ( 0.5737661 0.4262339 0.5000000), wk = 0.0028409 k( 94) = ( 0.5811427 0.4188573 0.5000000), wk = 0.0028409 k( 95) = ( 0.5885193 0.4114807 0.5000000), wk = 0.0028409 k( 96) = ( 0.5958959 0.4041041 0.5000000), wk = 0.0028409 k( 97) = ( 0.6032725 0.3967275 0.5000000), wk = 0.0028409 k( 98) = ( 0.6106491 0.3893509 0.5000000), wk = 0.0028409 k( 99) = ( 0.6180257 0.3819743 0.5000000), wk = 0.0028409 k( 100) = ( 0.6254023 0.3745977 0.5000000), wk = 0.0028409 k( 101) = ( 0.6327789 0.3672211 0.5000000), wk = 0.0028409 k( 102) = ( 0.6401556 0.3598445 0.5000000), wk = 0.0028409 k( 103) = ( 0.6475322 0.3524678 0.5000000), wk = 0.0028409 k( 104) = ( 0.6549088 0.3450912 0.5000000), wk = 0.0028409 k( 105) = ( 0.6622854 0.3377146 0.5000000), wk = 0.0028409 k( 106) = ( 0.6696620 0.3303380 0.5000000), wk = 0.0028409 k( 107) = ( 0.6770386 0.3229614 0.5000000), wk = 0.0028409 k( 108) = ( 0.3229614 -0.3229614 0.5000000), wk = 0.0028409 k( 109) = ( 0.3154507 -0.3154507 0.5000000), wk = 0.0028409 k( 110) = ( 0.3079400 -0.3079400 0.5000000), wk = 0.0028409 k( 111) = ( 0.3004292 -0.3004292 0.5000000), wk = 0.0028409 k( 112) = ( 0.2929185 -0.2929185 0.5000000), wk = 0.0028409 k( 113) = ( 0.2854078 -0.2854078 0.5000000), wk = 0.0028409 k( 114) = ( 0.2778970 -0.2778970 0.5000000), wk = 0.0028409 k( 115) = ( 0.2703863 -0.2703863 0.5000000), wk = 0.0028409 k( 116) = ( 0.2628756 -0.2628756 0.5000000), wk = 0.0028409 k( 117) = ( 0.2553648 -0.2553648 0.5000000), wk = 0.0028409 k( 118) = ( 0.2478541 -0.2478541 0.5000000), wk = 0.0028409 k( 119) = ( 0.2403434 -0.2403434 0.5000000), wk = 0.0028409 k( 120) = ( 0.2328326 -0.2328326 0.5000000), wk = 0.0028409 k( 121) = ( 0.2253219 -0.2253219 0.5000000), wk = 0.0028409 k( 122) = ( 0.2178112 -0.2178112 0.5000000), wk = 0.0028409 k( 123) = ( 0.2103004 -0.2103004 0.5000000), wk = 0.0028409 k( 124) = ( 0.2027897 -0.2027897 0.5000000), wk = 0.0028409 k( 125) = ( 0.1952790 -0.1952790 0.5000000), wk = 0.0028409 k( 126) = ( 0.1877683 -0.1877683 0.5000000), wk = 0.0028409 k( 127) = ( 0.1802575 -0.1802575 0.5000000), wk = 0.0028409 k( 128) = ( 0.1727468 -0.1727468 0.5000000), wk = 0.0028409 k( 129) = ( 0.1652361 -0.1652361 0.5000000), wk = 0.0028409 k( 130) = ( 0.1577253 -0.1577253 0.5000000), wk = 0.0028409 k( 131) = ( 0.1502146 -0.1502146 0.5000000), wk = 0.0028409 k( 132) = ( 0.1427039 -0.1427039 0.5000000), wk = 0.0028409 k( 133) = ( 0.1351932 -0.1351932 0.5000000), wk = 0.0028409 k( 134) = ( 0.1276824 -0.1276824 0.5000000), wk = 0.0028409 k( 135) = ( 0.1201717 -0.1201717 0.5000000), wk = 0.0028409 k( 136) = ( 0.1126610 -0.1126610 0.5000000), wk = 0.0028409 k( 137) = ( 0.1051502 -0.1051502 0.5000000), wk = 0.0028409 k( 138) = ( 0.0976395 -0.0976395 0.5000000), wk = 0.0028409 k( 139) = ( 0.0901288 -0.0901288 0.5000000), wk = 0.0028409 k( 140) = ( 0.0826180 -0.0826180 0.5000000), wk = 0.0028409 k( 141) = ( 0.0751073 -0.0751073 0.5000000), wk = 0.0028409 k( 142) = ( 0.0675966 -0.0675966 0.5000000), wk = 0.0028409 k( 143) = ( 0.0600858 -0.0600858 0.5000000), wk = 0.0028409 k( 144) = ( 0.0525751 -0.0525751 0.5000000), wk = 0.0028409 k( 145) = ( 0.0450644 -0.0450644 0.5000000), wk = 0.0028409 k( 146) = ( 0.0375537 -0.0375536 0.5000000), wk = 0.0028409 k( 147) = ( 0.0300429 -0.0300429 0.5000000), wk = 0.0028409 k( 148) = ( 0.0225322 -0.0225322 0.5000000), wk = 0.0028409 k( 149) = ( 0.0150215 -0.0150215 0.5000000), wk = 0.0028409 k( 150) = ( 0.0075107 -0.0075107 0.5000000), wk = 0.0028409 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028409 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028409 k( 153) = ( 0.0134141 0.0134141 0.5004133), wk = 0.0028409 k( 154) = ( 0.0268283 0.0268283 0.5008266), wk = 0.0028409 k( 155) = ( 0.0402424 0.0402424 0.5012398), wk = 0.0028409 k( 156) = ( 0.0536565 0.0536565 0.5016531), wk = 0.0028409 k( 157) = ( 0.0670707 0.0670707 0.5020664), wk = 0.0028409 k( 158) = ( 0.0804848 0.0804848 0.5024797), wk = 0.0028409 k( 159) = ( 0.0938989 0.0938989 0.5028930), wk = 0.0028409 k( 160) = ( 0.1073131 0.1073131 0.5033062), wk = 0.0028409 k( 161) = ( 0.1207272 0.1207272 0.5037195), wk = 0.0028409 k( 162) = ( 0.1341413 0.1341413 0.5041328), wk = 0.0028409 k( 163) = ( 0.1475555 0.1475555 0.5045461), wk = 0.0028409 k( 164) = ( 0.1609696 0.1609696 0.5049593), wk = 0.0028409 k( 165) = ( 0.1743837 0.1743837 0.5053726), wk = 0.0028409 k( 166) = ( 0.1877979 0.1877979 0.5057859), wk = 0.0028409 k( 167) = ( 0.2012120 0.2012120 0.5061992), wk = 0.0028409 k( 168) = ( 0.2146261 0.2146261 0.5066124), wk = 0.0028409 k( 169) = ( 0.2280403 0.2280403 0.5070257), wk = 0.0028409 k( 170) = ( 0.2414544 0.2414544 0.5074390), wk = 0.0028409 k( 171) = ( 0.2548685 0.2548685 0.5078523), wk = 0.0028409 k( 172) = ( 0.2682827 0.2682827 0.5082656), wk = 0.0028409 k( 173) = ( 0.2816968 0.2816968 0.5086788), wk = 0.0028409 k( 174) = ( 0.2951109 0.2951109 0.5090921), wk = 0.0028409 k( 175) = ( 0.3085251 0.3085251 0.5095054), wk = 0.0028409 k( 176) = ( 0.3219392 0.3219392 0.5099187), wk = 0.0028409 k( 177) = ( 0.3353533 0.3353533 0.5103320), wk = 0.0028409 k( 178) = ( 0.3487675 0.3487675 0.5107452), wk = 0.0028409 k( 179) = ( 0.3621816 0.3621816 0.5111585), wk = 0.0028409 k( 180) = ( 0.3755957 0.3755957 0.5115718), wk = 0.0028409 k( 181) = ( 0.3890099 0.3890099 0.5119851), wk = 0.0028409 k( 182) = ( 0.4024240 0.4024240 0.5123984), wk = 0.0028409 k( 183) = ( 0.4158381 0.4158381 0.5128116), wk = 0.0028409 k( 184) = ( 0.4292523 0.4292523 0.5132249), wk = 0.0028409 k( 185) = ( 0.4426664 0.4426664 0.5136382), wk = 0.0028409 k( 186) = ( 0.4560805 0.4560805 0.5140515), wk = 0.0028409 k( 187) = ( 0.4694947 0.4694947 0.5144647), wk = 0.0028409 k( 188) = ( 0.4829088 0.4829088 0.5148780), wk = 0.0028409 k( 189) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028409 k( 190) = ( 0.5074569 0.4925431 -0.0000000), wk = 0.0028409 k( 191) = ( 0.5149137 0.4850863 0.0000000), wk = 0.0028409 k( 192) = ( 0.5223706 0.4776294 0.0000000), wk = 0.0028409 k( 193) = ( 0.5298275 0.4701725 0.0000000), wk = 0.0028409 k( 194) = ( 0.5372843 0.4627157 0.0000000), wk = 0.0028409 k( 195) = ( 0.5447412 0.4552588 0.0000000), wk = 0.0028409 k( 196) = ( 0.5521981 0.4478019 0.0000000), wk = 0.0028409 k( 197) = ( 0.5596549 0.4403451 0.0000000), wk = 0.0028409 k( 198) = ( 0.5671118 0.4328882 0.0000000), wk = 0.0028409 k( 199) = ( 0.5745687 0.4254313 0.0000000), wk = 0.0028409 k( 200) = ( 0.5820255 0.4179745 0.0000000), wk = 0.0028409 k( 201) = ( 0.5894824 0.4105176 0.0000000), wk = 0.0028409 k( 202) = ( 0.5969393 0.4030607 0.0000000), wk = 0.0028409 k( 203) = ( 0.6043961 0.3956039 0.0000000), wk = 0.0028409 k( 204) = ( 0.6118530 0.3881470 0.0000000), wk = 0.0028409 k( 205) = ( 0.6193099 0.3806901 0.0000000), wk = 0.0028409 k( 206) = ( 0.6267667 0.3732333 0.0000000), wk = 0.0028409 k( 207) = ( 0.6342236 0.3657764 0.0000000), wk = 0.0028409 k( 208) = ( 0.6416805 0.3583195 0.0000000), wk = 0.0028409 k( 209) = ( 0.6491373 0.3508627 0.0000000), wk = 0.0028409 k( 210) = ( 0.6565942 0.3434058 0.0000000), wk = 0.0028409 k( 211) = ( 0.6640511 0.3359489 0.0000000), wk = 0.0028409 k( 212) = ( 0.6715079 0.3284921 0.0000000), wk = 0.0028409 k( 213) = ( 0.3284921 -0.3284921 0.0000000), wk = 0.0028409 k( 214) = ( 0.3210264 -0.3210263 0.0000000), wk = 0.0028409 k( 215) = ( 0.3135606 -0.3135606 0.0000000), wk = 0.0028409 k( 216) = ( 0.3060949 -0.3060949 0.0000000), wk = 0.0028409 k( 217) = ( 0.2986292 -0.2986292 0.0000000), wk = 0.0028409 k( 218) = ( 0.2911634 -0.2911634 -0.0000000), wk = 0.0028409 k( 219) = ( 0.2836977 -0.2836977 0.0000000), wk = 0.0028409 k( 220) = ( 0.2762320 -0.2762320 0.0000000), wk = 0.0028409 k( 221) = ( 0.2687662 -0.2687662 0.0000000), wk = 0.0028409 k( 222) = ( 0.2613005 -0.2613005 0.0000000), wk = 0.0028409 k( 223) = ( 0.2538348 -0.2538348 0.0000000), wk = 0.0028409 k( 224) = ( 0.2463691 -0.2463691 0.0000000), wk = 0.0028409 k( 225) = ( 0.2389033 -0.2389033 -0.0000000), wk = 0.0028409 k( 226) = ( 0.2314376 -0.2314376 0.0000000), wk = 0.0028409 k( 227) = ( 0.2239719 -0.2239719 0.0000000), wk = 0.0028409 k( 228) = ( 0.2165061 -0.2165061 0.0000000), wk = 0.0028409 k( 229) = ( 0.2090404 -0.2090404 -0.0000000), wk = 0.0028409 k( 230) = ( 0.2015747 -0.2015747 0.0000000), wk = 0.0028409 k( 231) = ( 0.1941090 -0.1941090 0.0000000), wk = 0.0028409 k( 232) = ( 0.1866432 -0.1866432 0.0000000), wk = 0.0028409 k( 233) = ( 0.1791775 -0.1791775 0.0000000), wk = 0.0028409 k( 234) = ( 0.1717118 -0.1717118 0.0000000), wk = 0.0028409 k( 235) = ( 0.1642460 -0.1642460 0.0000000), wk = 0.0028409 k( 236) = ( 0.1567803 -0.1567803 0.0000000), wk = 0.0028409 k( 237) = ( 0.1493146 -0.1493146 0.0000000), wk = 0.0028409 k( 238) = ( 0.1418488 -0.1418488 0.0000000), wk = 0.0028409 k( 239) = ( 0.1343831 -0.1343831 0.0000000), wk = 0.0028409 k( 240) = ( 0.1269174 -0.1269174 0.0000000), wk = 0.0028409 k( 241) = ( 0.1194517 -0.1194517 0.0000000), wk = 0.0028409 k( 242) = ( 0.1119859 -0.1119859 0.0000000), wk = 0.0028409 k( 243) = ( 0.1045202 -0.1045202 0.0000000), wk = 0.0028409 k( 244) = ( 0.0970545 -0.0970545 0.0000000), wk = 0.0028409 k( 245) = ( 0.0895887 -0.0895887 0.0000000), wk = 0.0028409 k( 246) = ( 0.0821230 -0.0821230 0.0000000), wk = 0.0028409 k( 247) = ( 0.0746573 -0.0746573 0.0000000), wk = 0.0028409 k( 248) = ( 0.0671916 -0.0671916 0.0000000), wk = 0.0028409 k( 249) = ( 0.0597258 -0.0597258 0.0000000), wk = 0.0028409 k( 250) = ( 0.0522601 -0.0522601 0.0000000), wk = 0.0028409 k( 251) = ( 0.0447944 -0.0447944 0.0000000), wk = 0.0028409 k( 252) = ( 0.0373286 -0.0373286 0.0000000), wk = 0.0028409 k( 253) = ( 0.0298629 -0.0298629 0.0000000), wk = 0.0028409 k( 254) = ( 0.0223972 -0.0223972 0.0000000), wk = 0.0028409 k( 255) = ( 0.0149315 -0.0149315 0.0000000), wk = 0.0028409 k( 256) = ( 0.0074657 -0.0074657 0.0000000), wk = 0.0028409 k( 257) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 258) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 259) = ( 0.0131579 0.0000000 0.0000000), wk = 0.0028409 k( 260) = ( 0.0263158 0.0000000 0.0000000), wk = 0.0028409 k( 261) = ( 0.0394737 0.0000000 0.0000000), wk = 0.0028409 k( 262) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0028409 k( 263) = ( 0.0657895 0.0000000 0.0000000), wk = 0.0028409 k( 264) = ( 0.0789474 0.0000000 0.0000000), wk = 0.0028409 k( 265) = ( 0.0921053 0.0000000 0.0000000), wk = 0.0028409 k( 266) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0028409 k( 267) = ( 0.1184210 0.0000000 0.0000000), wk = 0.0028409 k( 268) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0028409 k( 269) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0028409 k( 270) = ( 0.1578947 0.0000000 0.0000000), wk = 0.0028409 k( 271) = ( 0.1710526 0.0000000 0.0000000), wk = 0.0028409 k( 272) = ( 0.1842105 -0.0000000 0.0000000), wk = 0.0028409 k( 273) = ( 0.1973684 0.0000000 0.0000000), wk = 0.0028409 k( 274) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0028409 k( 275) = ( 0.2236842 0.0000000 0.0000000), wk = 0.0028409 k( 276) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0028409 k( 277) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028409 k( 278) = ( 0.2631579 -0.0000000 0.0000000), wk = 0.0028409 k( 279) = ( 0.2763158 -0.0000000 0.0000000), wk = 0.0028409 k( 280) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0028409 k( 281) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0028409 k( 282) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0028409 k( 283) = ( 0.3289474 -0.0000000 0.0000000), wk = 0.0028409 k( 284) = ( 0.3421053 0.0000000 0.0000000), wk = 0.0028409 k( 285) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0028409 k( 286) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0028409 k( 287) = ( 0.3815789 0.0000000 0.0000000), wk = 0.0028409 k( 288) = ( 0.3947368 0.0000000 0.0000000), wk = 0.0028409 k( 289) = ( 0.4078947 0.0000000 0.0000000), wk = 0.0028409 k( 290) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0028409 k( 291) = ( 0.4342105 0.0000000 0.0000000), wk = 0.0028409 k( 292) = ( 0.4473684 0.0000000 0.0000000), wk = 0.0028409 k( 293) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0028409 k( 294) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0028409 k( 295) = ( 0.4868421 0.0000000 0.0000000), wk = 0.0028409 k( 296) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028409 k( 297) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 298) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0028409 k( 299) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0028409 k( 300) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0028409 k( 301) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0028409 k( 302) = ( 0.4545455 0.0000000 0.4545455), wk = 0.0028409 k( 303) = ( 0.4454546 -0.0000000 0.4454546), wk = 0.0028409 k( 304) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0028409 k( 305) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0028409 k( 306) = ( 0.4181818 -0.0000000 0.4181818), wk = 0.0028409 k( 307) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0028409 k( 308) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0028409 k( 309) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0028409 k( 310) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0028409 k( 311) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0028409 k( 312) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0028409 k( 313) = ( 0.3545454 0.0000000 0.3545454), wk = 0.0028409 k( 314) = ( 0.3454546 0.0000000 0.3454546), wk = 0.0028409 k( 315) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0028409 k( 316) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0028409 k( 317) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0028409 k( 318) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0028409 k( 319) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0028409 k( 320) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0028409 k( 321) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0028409 k( 322) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0028409 k( 323) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0028409 k( 324) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0028409 k( 325) = ( 0.2454545 0.0000000 0.2454545), wk = 0.0028409 k( 326) = ( 0.2363636 -0.0000000 0.2363636), wk = 0.0028409 k( 327) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0028409 k( 328) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0028409 k( 329) = ( 0.2090909 -0.0000000 0.2090909), wk = 0.0028409 k( 330) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0028409 k( 331) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0028409 k( 332) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0028409 k( 333) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0028409 k( 334) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0028409 k( 335) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0028409 k( 336) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0028409 k( 337) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0028409 k( 338) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0028409 k( 339) = ( 0.1181818 -0.0000000 0.1181818), wk = 0.0028409 k( 340) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0028409 k( 341) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0028409 k( 342) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0028409 k( 343) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0028409 k( 344) = ( 0.0727273 0.0000000 0.0727273), wk = 0.0028409 k( 345) = ( 0.0636364 0.0000000 0.0636364), wk = 0.0028409 k( 346) = ( 0.0545455 0.0000000 0.0545455), wk = 0.0028409 k( 347) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0028409 k( 348) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0028409 k( 349) = ( 0.0272727 0.0000000 0.0272727), wk = 0.0028409 k( 350) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0028409 k( 351) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0028409 k( 352) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 Dense grid: 16919 G-vectors FFT dimensions: ( 36, 36, 30) Smooth grid: 13083 G-vectors FFT dimensions: ( 36, 36, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 26) NL pseudopotentials 0.08 Mb ( 49, 102) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 467) G-vector shells 0.00 Mb ( 453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 98, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) The potential is recalculated from file : ./Te.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 4.9 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.6 secs Computing kpt #: 24 total cpu time spent up to now is 5.7 secs Computing kpt #: 25 total cpu time spent up to now is 5.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.1 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.3 secs Computing kpt #: 30 total cpu time spent up to now is 6.4 secs Computing kpt #: 31 total cpu time spent up to now is 6.5 secs Computing kpt #: 32 total cpu time spent up to now is 6.6 secs Computing kpt #: 33 total cpu time spent up to now is 6.7 secs Computing kpt #: 34 total cpu time spent up to now is 6.9 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.1 secs Computing kpt #: 37 total cpu time spent up to now is 7.2 secs Computing kpt #: 38 total cpu time spent up to now is 7.3 secs Computing kpt #: 39 total cpu time spent up to now is 7.5 secs Computing kpt #: 40 total cpu time spent up to now is 7.6 secs Computing kpt #: 41 total cpu time spent up to now is 7.7 secs Computing kpt #: 42 total cpu time spent up to now is 7.8 secs Computing kpt #: 43 total cpu time spent up to now is 7.9 secs Computing kpt #: 44 total cpu time spent up to now is 8.0 secs Computing kpt #: 45 total cpu time spent up to now is 8.1 secs Computing kpt #: 46 total cpu time spent up to now is 8.2 secs Computing kpt #: 47 total cpu time spent up to now is 8.4 secs Computing kpt #: 48 total cpu time spent up to now is 8.5 secs Computing kpt #: 49 total cpu time spent up to now is 8.6 secs Computing kpt #: 50 total cpu time spent up to now is 8.7 secs Computing kpt #: 51 total cpu time spent up to now is 8.8 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.0 secs Computing kpt #: 54 total cpu time spent up to now is 9.1 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.4 secs Computing kpt #: 57 total cpu time spent up to now is 9.5 secs Computing kpt #: 58 total cpu time spent up to now is 9.6 secs Computing kpt #: 59 total cpu time spent up to now is 9.7 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.2 secs Computing kpt #: 63 total cpu time spent up to now is 10.4 secs Computing kpt #: 64 total cpu time spent up to now is 10.6 secs Computing kpt #: 65 total cpu time spent up to now is 10.8 secs Computing kpt #: 66 total cpu time spent up to now is 11.0 secs Computing kpt #: 67 total cpu time spent up to now is 11.2 secs Computing kpt #: 68 total cpu time spent up to now is 11.3 secs Computing kpt #: 69 total cpu time spent up to now is 11.4 secs Computing kpt #: 70 total cpu time spent up to now is 11.6 secs Computing kpt #: 71 total cpu time spent up to now is 11.7 secs Computing kpt #: 72 total cpu time spent up to now is 11.9 secs Computing kpt #: 73 total cpu time spent up to now is 12.1 secs Computing kpt #: 74 total cpu time spent up to now is 12.3 secs Computing kpt #: 75 total cpu time spent up to now is 12.5 secs Computing kpt #: 76 total cpu time spent up to now is 12.7 secs Computing kpt #: 77 total cpu time spent up to now is 12.9 secs Computing kpt #: 78 total cpu time spent up to now is 13.2 secs Computing kpt #: 79 total cpu time spent up to now is 13.4 secs Computing kpt #: 80 total cpu time spent up to now is 13.6 secs Computing kpt #: 81 total cpu time spent up to now is 13.8 secs Computing kpt #: 82 total cpu time spent up to now is 14.0 secs Computing kpt #: 83 total cpu time spent up to now is 14.2 secs Computing kpt #: 84 total cpu time spent up to now is 14.4 secs Computing kpt #: 85 total cpu time spent up to now is 14.6 secs Computing kpt #: 86 total cpu time spent up to now is 14.8 secs Computing kpt #: 87 total cpu time spent up to now is 15.0 secs Computing kpt #: 88 total cpu time spent up to now is 15.2 secs Computing kpt #: 89 total cpu time spent up to now is 15.4 secs Computing kpt #: 90 total cpu time spent up to now is 15.7 secs Computing kpt #: 91 total cpu time spent up to now is 16.0 secs Computing kpt #: 92 total cpu time spent up to now is 16.3 secs Computing kpt #: 93 total cpu time spent up to now is 16.7 secs Computing kpt #: 94 total cpu time spent up to now is 17.0 secs Computing kpt #: 95 total cpu time spent up to now is 17.3 secs Computing kpt #: 96 total cpu time spent up to now is 17.7 secs Computing kpt #: 97 total cpu time spent up to now is 18.0 secs Computing kpt #: 98 total cpu time spent up to now is 18.2 secs Computing kpt #: 99 total cpu time spent up to now is 18.5 secs Computing kpt #: 100 total cpu time spent up to now is 18.7 secs Computing kpt #: 101 total cpu time spent up to now is 18.9 secs Computing kpt #: 102 total cpu time spent up to now is 19.1 secs Computing kpt #: 103 total cpu time spent up to now is 19.3 secs Computing kpt #: 104 total cpu time spent up to now is 19.5 secs Computing kpt #: 105 total cpu time spent up to now is 19.7 secs Computing kpt #: 106 total cpu time spent up to now is 19.9 secs Computing kpt #: 107 total cpu time spent up to now is 20.2 secs Computing kpt #: 108 total cpu time spent up to now is 20.4 secs Computing kpt #: 109 total cpu time spent up to now is 20.8 secs Computing kpt #: 110 total cpu time spent up to now is 21.0 secs Computing kpt #: 111 total cpu time spent up to now is 21.1 secs Computing kpt #: 112 total cpu time spent up to now is 21.3 secs Computing kpt #: 113 total cpu time spent up to now is 21.4 secs Computing kpt #: 114 total cpu time spent up to now is 21.5 secs Computing kpt #: 115 total cpu time spent up to now is 21.6 secs Computing kpt #: 116 total cpu time spent up to now is 21.7 secs Computing kpt #: 117 total cpu time spent up to now is 21.8 secs Computing kpt #: 118 total cpu time spent up to now is 22.0 secs Computing kpt #: 119 total cpu time spent up to now is 22.1 secs Computing kpt #: 120 total cpu time spent up to now is 22.2 secs Computing kpt #: 121 total cpu time spent up to now is 22.3 secs Computing kpt #: 122 total cpu time spent up to now is 22.4 secs Computing kpt #: 123 total cpu time spent up to now is 22.5 secs Computing kpt #: 124 total cpu time spent up to now is 22.6 secs Computing kpt #: 125 total cpu time spent up to now is 22.8 secs Computing kpt #: 126 total cpu time spent up to now is 22.9 secs Computing kpt #: 127 total cpu time spent up to now is 23.0 secs Computing kpt #: 128 total cpu time spent up to now is 23.1 secs Computing kpt #: 129 total cpu time spent up to now is 23.2 secs Computing kpt #: 130 total cpu time spent up to now is 23.3 secs Computing kpt #: 131 total cpu time spent up to now is 23.4 secs Computing kpt #: 132 total cpu time spent up to now is 23.5 secs Computing kpt #: 133 total cpu time spent up to now is 23.6 secs Computing kpt #: 134 total cpu time spent up to now is 23.8 secs Computing kpt #: 135 total cpu time spent up to now is 23.9 secs Computing kpt #: 136 total cpu time spent up to now is 24.0 secs Computing kpt #: 137 total cpu time spent up to now is 24.1 secs Computing kpt #: 138 total cpu time spent up to now is 24.2 secs Computing kpt #: 139 total cpu time spent up to now is 24.4 secs Computing kpt #: 140 total cpu time spent up to now is 24.5 secs Computing kpt #: 141 total cpu time spent up to now is 24.6 secs Computing kpt #: 142 total cpu time spent up to now is 24.7 secs Computing kpt #: 143 total cpu time spent up to now is 24.8 secs Computing kpt #: 144 total cpu time spent up to now is 25.5 secs Computing kpt #: 145 total cpu time spent up to now is 25.6 secs Computing kpt #: 146 total cpu time spent up to now is 25.7 secs Computing kpt #: 147 total cpu time spent up to now is 25.8 secs Computing kpt #: 148 total cpu time spent up to now is 25.9 secs Computing kpt #: 149 total cpu time spent up to now is 26.1 secs Computing kpt #: 150 total cpu time spent up to now is 26.2 secs Computing kpt #: 151 total cpu time spent up to now is 26.3 secs Computing kpt #: 152 total cpu time spent up to now is 26.4 secs Computing kpt #: 153 total cpu time spent up to now is 26.6 secs Computing kpt #: 154 total cpu time spent up to now is 26.7 secs Computing kpt #: 155 total cpu time spent up to now is 26.8 secs Computing kpt #: 156 total cpu time spent up to now is 26.9 secs Computing kpt #: 157 total cpu time spent up to now is 27.0 secs Computing kpt #: 158 total cpu time spent up to now is 27.1 secs Computing kpt #: 159 total cpu time spent up to now is 27.2 secs Computing kpt #: 160 total cpu time spent up to now is 27.4 secs Computing kpt #: 161 total cpu time spent up to now is 27.5 secs Computing kpt #: 162 total cpu time spent up to now is 27.6 secs Computing kpt #: 163 total cpu time spent up to now is 27.7 secs Computing kpt #: 164 total cpu time spent up to now is 27.8 secs Computing kpt #: 165 total cpu time spent up to now is 28.0 secs Computing kpt #: 166 total cpu time spent up to now is 28.1 secs Computing kpt #: 167 total cpu time spent up to now is 28.2 secs Computing kpt #: 168 total cpu time spent up to now is 28.3 secs Computing kpt #: 169 total cpu time spent up to now is 28.4 secs Computing kpt #: 170 total cpu time spent up to now is 28.6 secs Computing kpt #: 171 total cpu time spent up to now is 28.7 secs Computing kpt #: 172 total cpu time spent up to now is 28.8 secs Computing kpt #: 173 total cpu time spent up to now is 28.9 secs Computing kpt #: 174 total cpu time spent up to now is 29.1 secs Computing kpt #: 175 total cpu time spent up to now is 29.2 secs Computing kpt #: 176 total cpu time spent up to now is 29.3 secs Computing kpt #: 177 total cpu time spent up to now is 29.4 secs Computing kpt #: 178 total cpu time spent up to now is 29.6 secs Computing kpt #: 179 total cpu time spent up to now is 29.7 secs Computing kpt #: 180 total cpu time spent up to now is 29.8 secs Computing kpt #: 181 total cpu time spent up to now is 30.0 secs Computing kpt #: 182 total cpu time spent up to now is 30.1 secs Computing kpt #: 183 total cpu time spent up to now is 30.3 secs Computing kpt #: 184 total cpu time spent up to now is 30.4 secs Computing kpt #: 185 total cpu time spent up to now is 30.6 secs Computing kpt #: 186 total cpu time spent up to now is 30.7 secs Computing kpt #: 187 total cpu time spent up to now is 31.0 secs Computing kpt #: 188 total cpu time spent up to now is 31.2 secs Computing kpt #: 189 total cpu time spent up to now is 31.4 secs Computing kpt #: 190 total cpu time spent up to now is 31.5 secs Computing kpt #: 191 total cpu time spent up to now is 31.6 secs Computing kpt #: 192 total cpu time spent up to now is 31.7 secs Computing kpt #: 193 total cpu time spent up to now is 31.9 secs Computing kpt #: 194 total cpu time spent up to now is 32.0 secs Computing kpt #: 195 total cpu time spent up to now is 32.1 secs Computing kpt #: 196 total cpu time spent up to now is 32.3 secs Computing kpt #: 197 total cpu time spent up to now is 32.4 secs Computing kpt #: 198 total cpu time spent up to now is 32.5 secs Computing kpt #: 199 total cpu time spent up to now is 32.6 secs Computing kpt #: 200 total cpu time spent up to now is 32.8 secs Computing kpt #: 201 total cpu time spent up to now is 32.9 secs Computing kpt #: 202 total cpu time spent up to now is 33.1 secs Computing kpt #: 203 total cpu time spent up to now is 33.2 secs Computing kpt #: 204 total cpu time spent up to now is 33.3 secs Computing kpt #: 205 total cpu time spent up to now is 33.5 secs Computing kpt #: 206 total cpu time spent up to now is 33.6 secs Computing kpt #: 207 total cpu time spent up to now is 33.7 secs Computing kpt #: 208 total cpu time spent up to now is 33.9 secs Computing kpt #: 209 total cpu time spent up to now is 34.0 secs Computing kpt #: 210 total cpu time spent up to now is 34.2 secs Computing kpt #: 211 total cpu time spent up to now is 34.3 secs Computing kpt #: 212 total cpu time spent up to now is 34.5 secs Computing kpt #: 213 total cpu time spent up to now is 34.7 secs Computing kpt #: 214 total cpu time spent up to now is 34.8 secs Computing kpt #: 215 total cpu time spent up to now is 35.0 secs Computing kpt #: 216 total cpu time spent up to now is 35.1 secs Computing kpt #: 217 total cpu time spent up to now is 35.3 secs Computing kpt #: 218 total cpu time spent up to now is 35.4 secs Computing kpt #: 219 total cpu time spent up to now is 35.5 secs Computing kpt #: 220 total cpu time spent up to now is 35.7 secs Computing kpt #: 221 total cpu time spent up to now is 35.8 secs Computing kpt #: 222 total cpu time spent up to now is 36.0 secs Computing kpt #: 223 total cpu time spent up to now is 36.1 secs Computing kpt #: 224 total cpu time spent up to now is 36.3 secs Computing kpt #: 225 total cpu time spent up to now is 36.4 secs Computing kpt #: 226 total cpu time spent up to now is 36.5 secs Computing kpt #: 227 total cpu time spent up to now is 36.7 secs Computing kpt #: 228 total cpu time spent up to now is 36.8 secs Computing kpt #: 229 total cpu time spent up to now is 37.0 secs Computing kpt #: 230 total cpu time spent up to now is 37.1 secs Computing kpt #: 231 total cpu time spent up to now is 37.2 secs Computing kpt #: 232 total cpu time spent up to now is 37.4 secs Computing kpt #: 233 total cpu time spent up to now is 37.5 secs Computing kpt #: 234 total cpu time spent up to now is 37.7 secs Computing kpt #: 235 total cpu time spent up to now is 37.8 secs Computing kpt #: 236 total cpu time spent up to now is 37.9 secs Computing kpt #: 237 total cpu time spent up to now is 38.1 secs Computing kpt #: 238 total cpu time spent up to now is 38.2 secs Computing kpt #: 239 total cpu time spent up to now is 38.3 secs Computing kpt #: 240 total cpu time spent up to now is 38.5 secs Computing kpt #: 241 total cpu time spent up to now is 38.6 secs Computing kpt #: 242 total cpu time spent up to now is 38.7 secs Computing kpt #: 243 total cpu time spent up to now is 38.9 secs Computing kpt #: 244 total cpu time spent up to now is 39.0 secs Computing kpt #: 245 total cpu time spent up to now is 39.2 secs Computing kpt #: 246 total cpu time spent up to now is 39.3 secs Computing kpt #: 247 total cpu time spent up to now is 39.4 secs Computing kpt #: 248 total cpu time spent up to now is 39.6 secs Computing kpt #: 249 total cpu time spent up to now is 39.7 secs Computing kpt #: 250 total cpu time spent up to now is 39.9 secs Computing kpt #: 251 total cpu time spent up to now is 40.0 secs Computing kpt #: 252 total cpu time spent up to now is 40.2 secs Computing kpt #: 253 total cpu time spent up to now is 40.3 secs Computing kpt #: 254 total cpu time spent up to now is 40.5 secs Computing kpt #: 255 total cpu time spent up to now is 40.6 secs Computing kpt #: 256 total cpu time spent up to now is 40.8 secs Computing kpt #: 257 total cpu time spent up to now is 40.9 secs Computing kpt #: 258 total cpu time spent up to now is 41.1 secs Computing kpt #: 259 total cpu time spent up to now is 41.2 secs Computing kpt #: 260 total cpu time spent up to now is 41.4 secs Computing kpt #: 261 total cpu time spent up to now is 41.5 secs Computing kpt #: 262 total cpu time spent up to now is 41.7 secs Computing kpt #: 263 total cpu time spent up to now is 41.8 secs Computing kpt #: 264 total cpu time spent up to now is 41.9 secs Computing kpt #: 265 total cpu time spent up to now is 42.1 secs Computing kpt #: 266 total cpu time spent up to now is 42.2 secs Computing kpt #: 267 total cpu time spent up to now is 42.3 secs Computing kpt #: 268 total cpu time spent up to now is 42.5 secs Computing kpt #: 269 total cpu time spent up to now is 42.6 secs Computing kpt #: 270 total cpu time spent up to now is 42.7 secs Computing kpt #: 271 total cpu time spent up to now is 42.9 secs Computing kpt #: 272 total cpu time spent up to now is 43.0 secs Computing kpt #: 273 total cpu time spent up to now is 43.1 secs Computing kpt #: 274 total cpu time spent up to now is 43.3 secs Computing kpt #: 275 total cpu time spent up to now is 43.4 secs Computing kpt #: 276 total cpu time spent up to now is 43.5 secs Computing kpt #: 277 total cpu time spent up to now is 43.7 secs Computing kpt #: 278 total cpu time spent up to now is 43.8 secs Computing kpt #: 279 total cpu time spent up to now is 43.9 secs Computing kpt #: 280 total cpu time spent up to now is 44.1 secs Computing kpt #: 281 total cpu time spent up to now is 44.2 secs Computing kpt #: 282 total cpu time spent up to now is 44.3 secs Computing kpt #: 283 total cpu time spent up to now is 44.4 secs Computing kpt #: 284 total cpu time spent up to now is 44.6 secs Computing kpt #: 285 total cpu time spent up to now is 44.7 secs Computing kpt #: 286 total cpu time spent up to now is 44.8 secs Computing kpt #: 287 total cpu time spent up to now is 44.9 secs Computing kpt #: 288 total cpu time spent up to now is 45.0 secs Computing kpt #: 289 total cpu time spent up to now is 45.2 secs Computing kpt #: 290 total cpu time spent up to now is 45.3 secs Computing kpt #: 291 total cpu time spent up to now is 45.4 secs Computing kpt #: 292 total cpu time spent up to now is 45.5 secs Computing kpt #: 293 total cpu time spent up to now is 45.7 secs Computing kpt #: 294 total cpu time spent up to now is 45.8 secs Computing kpt #: 295 total cpu time spent up to now is 45.9 secs Computing kpt #: 296 total cpu time spent up to now is 46.0 secs Computing kpt #: 297 total cpu time spent up to now is 46.2 secs Computing kpt #: 298 total cpu time spent up to now is 46.4 secs Computing kpt #: 299 total cpu time spent up to now is 46.6 secs Computing kpt #: 300 total cpu time spent up to now is 46.7 secs Computing kpt #: 301 total cpu time spent up to now is 46.9 secs Computing kpt #: 302 total cpu time spent up to now is 47.0 secs Computing kpt #: 303 total cpu time spent up to now is 47.2 secs Computing kpt #: 304 total cpu time spent up to now is 47.3 secs Computing kpt #: 305 total cpu time spent up to now is 47.4 secs Computing kpt #: 306 total cpu time spent up to now is 47.5 secs Computing kpt #: 307 total cpu time spent up to now is 47.7 secs Computing kpt #: 308 total cpu time spent up to now is 47.8 secs Computing kpt #: 309 total cpu time spent up to now is 47.9 secs Computing kpt #: 310 total cpu time spent up to now is 48.0 secs Computing kpt #: 311 total cpu time spent up to now is 48.2 secs Computing kpt #: 312 total cpu time spent up to now is 48.3 secs Computing kpt #: 313 total cpu time spent up to now is 48.4 secs Computing kpt #: 314 total cpu time spent up to now is 48.5 secs Computing kpt #: 315 total cpu time spent up to now is 48.7 secs Computing kpt #: 316 total cpu time spent up to now is 48.8 secs Computing kpt #: 317 total cpu time spent up to now is 48.9 secs Computing kpt #: 318 total cpu time spent up to now is 49.1 secs Computing kpt #: 319 total cpu time spent up to now is 49.2 secs Computing kpt #: 320 total cpu time spent up to now is 49.3 secs Computing kpt #: 321 total cpu time spent up to now is 49.4 secs Computing kpt #: 322 total cpu time spent up to now is 49.6 secs Computing kpt #: 323 total cpu time spent up to now is 49.7 secs Computing kpt #: 324 total cpu time spent up to now is 49.8 secs Computing kpt #: 325 total cpu time spent up to now is 50.0 secs Computing kpt #: 326 total cpu time spent up to now is 50.1 secs Computing kpt #: 327 total cpu time spent up to now is 50.2 secs Computing kpt #: 328 total cpu time spent up to now is 50.4 secs Computing kpt #: 329 total cpu time spent up to now is 50.5 secs Computing kpt #: 330 total cpu time spent up to now is 50.6 secs Computing kpt #: 331 total cpu time spent up to now is 50.8 secs Computing kpt #: 332 total cpu time spent up to now is 50.9 secs Computing kpt #: 333 total cpu time spent up to now is 51.0 secs Computing kpt #: 334 total cpu time spent up to now is 51.2 secs Computing kpt #: 335 total cpu time spent up to now is 51.3 secs Computing kpt #: 336 total cpu time spent up to now is 51.4 secs Computing kpt #: 337 total cpu time spent up to now is 51.6 secs Computing kpt #: 338 total cpu time spent up to now is 51.7 secs Computing kpt #: 339 total cpu time spent up to now is 51.8 secs Computing kpt #: 340 total cpu time spent up to now is 52.0 secs Computing kpt #: 341 total cpu time spent up to now is 52.1 secs Computing kpt #: 342 total cpu time spent up to now is 52.2 secs Computing kpt #: 343 total cpu time spent up to now is 52.4 secs Computing kpt #: 344 total cpu time spent up to now is 52.5 secs Computing kpt #: 345 total cpu time spent up to now is 52.6 secs Computing kpt #: 346 total cpu time spent up to now is 52.7 secs Computing kpt #: 347 total cpu time spent up to now is 52.9 secs Computing kpt #: 348 total cpu time spent up to now is 53.0 secs Computing kpt #: 349 total cpu time spent up to now is 53.1 secs Computing kpt #: 350 total cpu time spent up to now is 53.3 secs Computing kpt #: 351 total cpu time spent up to now is 53.4 secs Computing kpt #: 352 total cpu time spent up to now is 53.6 secs ethr = 5.56E-08, avg # of iterations = 21.3 total cpu time spent up to now is 53.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1649 PWs) bands (ev): -5.7274 -5.7274 -0.4774 -0.4774 -0.4341 -0.4341 4.2489 4.2489 4.4828 4.4828 5.2039 5.2039 5.2085 5.2085 6.9399 6.9399 7.2344 7.2344 10.3818 10.3818 12.0179 12.0179 12.6970 12.6970 14.8842 14.8842 k = 0.0132 0.0074-0.0005 ( 1652 PWs) bands (ev): -5.7261 -5.7261 -0.4796 -0.4796 -0.4372 -0.4372 4.2410 4.2410 4.4710 4.4710 5.2069 5.2069 5.2325 5.2325 6.9427 6.9427 7.2387 7.2387 10.3793 10.3793 12.0143 12.0143 12.6893 12.6893 14.8553 14.8553 k = 0.0263 0.0147-0.0010 ( 1652 PWs) bands (ev): -5.7219 -5.7219 -0.4864 -0.4864 -0.4464 -0.4464 4.2192 4.2192 4.4377 4.4377 5.2344 5.2344 5.2818 5.2818 6.9513 6.9513 7.2514 7.2514 10.3716 10.3716 12.0034 12.0034 12.6668 12.6668 14.7801 14.7801 k = 0.0395 0.0221-0.0015 ( 1652 PWs) bands (ev): -5.7151 -5.7151 -0.4987 -0.4987 -0.4606 -0.4606 4.1879 4.1879 4.3882 4.3882 5.2835 5.2835 5.3490 5.3490 6.9666 6.9666 7.2723 7.2723 10.3588 10.3588 11.9852 11.9852 12.6306 12.6306 14.6770 14.6770 k = 0.0526 0.0295-0.0020 ( 1654 PWs) bands (ev): -5.7055 -5.7055 -0.5184 -0.5184 -0.4778 -0.4778 4.1518 4.1518 4.3280 4.3280 5.3477 5.3477 5.4290 5.4290 6.9900 6.9900 7.3008 7.3008 10.3407 10.3407 11.9592 11.9592 12.5826 12.5826 14.5580 14.5580 k = 0.0658 0.0368-0.0025 ( 1652 PWs) bands (ev): -5.6932 -5.6932 -0.5475 -0.5475 -0.4959 -0.4959 4.1151 4.1151 4.2614 4.2614 5.4207 5.4207 5.5183 5.5183 7.0231 7.0231 7.3366 7.3366 10.3171 10.3171 11.9251 11.9251 12.5253 12.5253 14.4297 14.4297 k = 0.0789 0.0442-0.0030 ( 1651 PWs) bands (ev): -5.6782 -5.6782 -0.5859 -0.5859 -0.5145 -0.5145 4.0806 4.0806 4.1920 4.1920 5.4970 5.4970 5.6144 5.6144 7.0675 7.0675 7.3793 7.3793 10.2879 10.2879 11.8827 11.8827 12.4611 12.4611 14.2961 14.2961 k = 0.0921 0.0516-0.0035 ( 1642 PWs) bands (ev): -5.6604 -5.6604 -0.6329 -0.6329 -0.5341 -0.5341 4.0489 4.0489 4.1232 4.1232 5.5720 5.5720 5.7158 5.7158 7.1243 7.1243 7.4291 7.4291 10.2528 10.2528 11.8315 11.8315 12.3929 12.3929 14.1597 14.1597 k = 0.1053 0.0589-0.0040 ( 1644 PWs) bands (ev): -5.6399 -5.6399 -0.6878 -0.6878 -0.5548 -0.5548 4.0134 4.0134 4.0646 4.0646 5.6424 5.6424 5.8216 5.8216 7.1941 7.1941 7.4865 7.4865 10.2115 10.2115 11.7715 11.7715 12.3229 12.3229 14.0222 14.0222 k = 0.1184 0.0663-0.0045 ( 1646 PWs) bands (ev): -5.6167 -5.6167 -0.7501 -0.7501 -0.5768 -0.5768 3.9572 3.9572 4.0347 4.0347 5.7058 5.7058 5.9310 5.9310 7.2758 7.2758 7.5529 7.5529 10.1637 10.1637 11.7032 11.7032 12.2530 12.2530 13.8849 13.8849 k = 0.1316 0.0737-0.0050 ( 1644 PWs) bands (ev): -5.5908 -5.5908 -0.8194 -0.8194 -0.6000 -0.6000 3.8898 3.8898 4.0252 4.0252 5.7611 5.7611 6.0436 6.0436 7.3665 7.3665 7.6308 7.6308 10.1092 10.1092 11.6275 11.6275 12.1843 12.1843 13.7486 13.7486 k = 0.1447 0.0811-0.0055 ( 1646 PWs) bands (ev): -5.5622 -5.5622 -0.8950 -0.8950 -0.6240 -0.6240 3.8210 3.8210 4.0271 4.0271 5.8081 5.8081 6.1589 6.1589 7.4613 7.4613 7.7242 7.7242 10.0476 10.0476 11.5460 11.5460 12.1174 12.1174 13.6140 13.6140 k = 0.1579 0.0884-0.0060 ( 1643 PWs) bands (ev): -5.5309 -5.5309 -0.9767 -0.9767 -0.6487 -0.6487 3.7529 3.7529 4.0386 4.0386 5.8472 5.8472 6.2766 6.2766 7.5549 7.5549 7.8368 7.8368 9.9788 9.9788 11.4604 11.4604 12.0520 12.0520 13.4817 13.4817 k = 0.1711 0.0958-0.0065 ( 1641 PWs) bands (ev): -5.4969 -5.4969 -1.0637 -1.0637 -0.6739 -0.6739 3.6864 3.6864 4.0588 4.0588 5.8794 5.8794 6.3963 6.3963 7.6441 7.6441 7.9695 7.9695 9.9028 9.9028 11.3726 11.3726 11.9878 11.9878 13.3520 13.3520 k = 0.1842 0.1032-0.0070 ( 1637 PWs) bands (ev): -5.4602 -5.4602 -1.1557 -1.1557 -0.6994 -0.6994 3.6217 3.6217 4.0876 4.0876 5.9058 5.9058 6.5177 6.5177 7.7293 7.7293 8.1199 8.1199 9.8200 9.8200 11.2843 11.2843 11.9243 11.9243 13.2254 13.2254 k = 0.1974 0.1105-0.0075 ( 1640 PWs) bands (ev): -5.4209 -5.4209 -1.2521 -1.2521 -0.7250 -0.7250 3.5590 3.5590 4.1244 4.1244 5.9274 5.9274 6.6407 6.6407 7.8120 7.8120 8.2838 8.2838 9.7311 9.7311 11.1969 11.1969 11.8609 11.8609 13.1021 13.1021 k = 0.2105 0.1179-0.0080 ( 1639 PWs) bands (ev): -5.3789 -5.3789 -1.3523 -1.3523 -0.7505 -0.7505 3.4986 3.4986 4.1688 4.1688 5.9452 5.9452 6.7650 6.7650 7.8937 7.8937 8.4563 8.4563 9.6380 9.6380 11.1113 11.1113 11.7972 11.7972 12.9823 12.9823 k = 0.2237 0.1253-0.0085 ( 1643 PWs) bands (ev): -5.3343 -5.3343 -1.4557 -1.4557 -0.7758 -0.7758 3.4404 3.4404 4.2205 4.2205 5.9601 5.9601 6.8903 6.8903 7.9755 7.9755 8.6315 8.6315 9.5447 9.5447 11.0283 11.0283 11.7329 11.7329 12.8664 12.8664 k = 0.2368 0.1326-0.0089 ( 1643 PWs) bands (ev): -5.2871 -5.2871 -1.5620 -1.5620 -0.8007 -0.8007 3.3847 3.3847 4.2791 4.2791 5.9727 5.9727 7.0166 7.0166 8.0578 8.0578 8.7975 8.7975 9.4617 9.4617 10.9482 10.9482 11.6677 11.6677 12.7545 12.7545 k = 0.2500 0.1400-0.0094 ( 1641 PWs) bands (ev): -5.2372 -5.2372 -1.6705 -1.6705 -0.8251 -0.8251 3.3315 3.3315 4.3440 4.3440 5.9835 5.9835 7.1435 7.1435 8.1408 8.1408 8.9236 8.9236 9.4188 9.4188 10.8710 10.8710 11.6013 11.6013 12.6468 12.6468 k = 0.2632 0.1474-0.0099 ( 1633 PWs) bands (ev): -5.1848 -5.1848 -1.7808 -1.7808 -0.8488 -0.8488 3.2807 3.2807 4.4150 4.4150 5.9931 5.9931 7.2708 7.2708 8.2242 8.2242 8.9539 8.9539 9.4716 9.4716 10.7969 10.7969 11.5335 11.5335 12.5435 12.5435 k = 0.2763 0.1547-0.0104 ( 1635 PWs) bands (ev): -5.1299 -5.1299 -1.8925 -1.8925 -0.8717 -0.8717 3.2325 3.2325 4.4915 4.4915 6.0016 6.0016 7.3983 7.3983 8.3072 8.3072 8.8925 8.8925 9.6161 9.6161 10.7260 10.7260 11.4643 11.4643 12.4447 12.4447 k = 0.2895 0.1621-0.0109 ( 1635 PWs) bands (ev): -5.0724 -5.0724 -2.0052 -2.0052 -0.8938 -0.8938 3.1870 3.1870 4.5734 4.5734 6.0094 6.0094 7.5258 7.5258 8.3869 8.3869 8.7936 8.7936 9.7997 9.7997 10.6590 10.6590 11.3936 11.3936 12.3506 12.3506 k = 0.3026 0.1695-0.0114 ( 1635 PWs) bands (ev): -5.0125 -5.0125 -2.1184 -2.1184 -0.9150 -0.9150 3.1440 3.1440 4.6601 4.6601 6.0166 6.0166 7.6528 7.6528 8.4507 8.4507 8.6948 8.6948 9.9942 9.9942 10.5985 10.5985 11.3212 11.3212 12.2614 12.2614 k = 0.3158 0.1768-0.0119 ( 1637 PWs) bands (ev): -4.9501 -4.9501 -2.2319 -2.2319 -0.9351 -0.9351 3.1037 3.1037 4.7514 4.7514 6.0235 6.0235 7.7790 7.7790 8.4423 8.4423 8.6612 8.6612 10.1791 10.1791 10.5552 10.5552 11.2473 11.2473 12.1772 12.1772 k = 0.3289 0.1842-0.0124 ( 1637 PWs) bands (ev): -4.8854 -4.8854 -2.3453 -2.3453 -0.9541 -0.9541 3.0661 3.0661 4.8469 4.8469 6.0300 6.0300 7.9033 7.9033 8.3421 8.3421 8.7170 8.7170 10.3003 10.3003 10.5782 10.5782 11.1720 11.1720 12.0981 12.0981 k = 0.3421 0.1916-0.0129 ( 1638 PWs) bands (ev): -4.8184 -4.8184 -2.4583 -2.4583 -0.9719 -0.9719 3.0313 3.0313 4.9462 4.9462 6.0363 6.0363 8.0208 8.0208 8.2190 8.2190 8.7996 8.7996 10.3025 10.3025 10.7191 10.7191 11.0965 11.0965 12.0244 12.0244 k = 0.3553 0.1990-0.0134 ( 1640 PWs) bands (ev): -4.7492 -4.7492 -2.5705 -2.5705 -0.9885 -0.9885 2.9991 2.9991 5.0492 5.0492 6.0424 6.0424 8.0441 8.0441 8.1807 8.1807 8.8897 8.8897 10.2540 10.2540 10.8953 10.8953 11.0322 11.0322 11.9562 11.9562 k = 0.3684 0.2063-0.0139 ( 1640 PWs) bands (ev): -4.6778 -4.6778 -2.6816 -2.6816 -1.0038 -1.0038 2.9697 2.9697 5.1552 5.1552 6.0485 6.0485 7.9169 7.9169 8.2881 8.2881 8.9830 8.9830 10.1923 10.1923 10.9141 10.9141 11.1322 11.1322 11.8937 11.8937 k = 0.3816 0.2137-0.0144 ( 1638 PWs) bands (ev): -4.6046 -4.6046 -2.7914 -2.7914 -1.0178 -1.0178 2.9431 2.9431 5.2640 5.2640 6.0547 6.0547 7.7763 7.7763 8.4058 8.4058 9.0782 9.0782 10.1254 10.1254 10.8371 10.8371 11.3240 11.3240 11.8375 11.8375 k = 0.3947 0.2211-0.0149 ( 1634 PWs) bands (ev): -4.5296 -4.5296 -2.8995 -2.8995 -1.0304 -1.0304 2.9192 2.9192 5.3749 5.3749 6.0611 6.0611 7.6337 7.6337 8.5231 8.5231 9.1748 9.1748 10.0556 10.0556 10.7529 10.7529 11.5130 11.5130 11.7892 11.7892 k = 0.4079 0.2284-0.0154 ( 1638 PWs) bands (ev): -4.4533 -4.4533 -3.0053 -3.0053 -1.0416 -1.0416 2.8981 2.8981 5.4871 5.4871 6.0682 6.0682 7.4913 7.4913 8.6383 8.6383 9.2721 9.2721 9.9834 9.9834 10.6658 10.6658 11.6732 11.6732 11.7672 11.7672 k = 0.4211 0.2358-0.0159 ( 1636 PWs) bands (ev): -4.3760 -4.3760 -3.1083 -3.1083 -1.0514 -1.0514 2.8798 2.8798 5.5992 5.5992 6.0768 6.0768 7.3502 7.3502 8.7509 8.7509 9.3698 9.3698 9.9093 9.9093 10.5767 10.5767 11.6856 11.6856 11.8866 11.8866 k = 0.4342 0.2432-0.0164 ( 1634 PWs) bands (ev): -4.2986 -4.2986 -3.2076 -3.2076 -1.0597 -1.0597 2.8643 2.8643 5.7088 5.7088 6.0884 6.0884 7.2114 7.2114 8.8603 8.8603 9.4671 9.4671 9.8338 9.8338 10.4861 10.4861 11.6567 11.6567 12.0371 12.0371 k = 0.4474 0.2505-0.0169 ( 1630 PWs) bands (ev): -4.2224 -4.2224 -3.3019 -3.3019 -1.0665 -1.0665 2.8516 2.8516 5.8108 5.8108 6.1069 6.1069 7.0764 7.0764 8.9659 8.9659 9.5619 9.5619 9.7587 9.7587 10.3945 10.3945 11.6303 11.6303 12.1710 12.1710 k = 0.4605 0.2579-0.0174 ( 1631 PWs) bands (ev): -4.1499 -4.1499 -3.3885 -3.3885 -1.0718 -1.0718 2.8418 2.8418 5.8955 5.8955 6.1395 6.1395 6.9478 6.9478 9.0668 9.0668 9.6327 9.6327 9.7051 9.7051 10.3031 10.3031 11.6093 11.6093 12.2815 12.2815 k = 0.4737 0.2653-0.0179 ( 1633 PWs) bands (ev): -4.0858 -4.0858 -3.4628 -3.4628 -1.0756 -1.0756 2.8347 2.8347 5.9513 5.9513 6.1925 6.1925 6.8308 6.8308 9.1605 9.1605 9.5867 9.5867 9.7654 9.7654 10.2143 10.2143 11.5940 11.5940 12.3641 12.3641 k = 0.4868 0.2726-0.0184 ( 1628 PWs) bands (ev): -4.0385 -4.0385 -3.5161 -3.5161 -1.0779 -1.0779 2.8305 2.8305 5.9784 5.9784 6.2526 6.2526 6.7388 6.7388 9.2398 9.2398 9.5201 9.5201 9.8428 9.8428 10.1358 10.1358 11.5848 11.5848 12.4152 12.4152 k = 0.5000 0.2800-0.0189 ( 1628 PWs) bands (ev): -4.0204 -4.0204 -3.5362 -3.5362 -1.0787 -1.0787 2.8291 2.8291 5.9860 5.9860 6.2817 6.2817 6.7004 6.7004 9.2774 9.2774 9.4863 9.4863 9.8814 9.8814 10.0973 10.0973 11.5818 11.5818 12.4326 12.4326 k = 0.5000 0.2800-0.0189 ( 1628 PWs) bands (ev): -4.0204 -4.0204 -3.5362 -3.5362 -1.0787 -1.0787 2.8291 2.8291 5.9860 5.9860 6.2817 6.2817 6.7004 6.7004 9.2774 9.2774 9.4863 9.4863 9.8814 9.8814 10.0973 10.0973 11.5818 11.5818 12.4326 12.4326 k = 0.5004 0.2803-0.0037 ( 1629 PWs) bands (ev): -4.0193 -4.0193 -3.5352 -3.5352 -1.0792 -1.0792 2.8305 2.8305 5.9746 5.9746 6.2485 6.2485 6.7379 6.7379 9.2528 9.2528 9.5070 9.5070 9.8521 9.8521 10.1237 10.1237 11.5897 11.5897 12.4336 12.4336 k = 0.5009 0.2805 0.0116 ( 1629 PWs) bands (ev): -4.0161 -4.0161 -3.5323 -3.5323 -1.0807 -1.0807 2.8347 2.8347 5.9374 5.9374 6.1763 6.1763 6.8259 6.8259 9.1959 9.1959 9.5514 9.5514 9.7877 9.7877 10.1805 10.1805 11.6133 11.6133 12.4367 12.4367 k = 0.5013 0.2807 0.0268 ( 1629 PWs) bands (ev): -4.0107 -4.0107 -3.5274 -3.5274 -1.0832 -1.0832 2.8417 2.8417 5.8687 5.8687 6.1014 6.1014 6.9340 6.9340 9.1252 9.1252 9.5936 9.5936 9.7176 9.7176 10.2460 10.2460 11.6518 11.6518 12.4424 12.4424 k = 0.5018 0.2810 0.0421 ( 1633 PWs) bands (ev): -4.0032 -4.0032 -3.5205 -3.5205 -1.0868 -1.0868 2.8516 2.8516 5.7695 5.7695 6.0369 6.0369 7.0488 7.0488 9.0480 9.0480 9.5764 9.5764 9.6996 9.6996 10.3131 10.3131 11.7039 11.7039 12.4512 12.4512 k = 0.5022 0.2812 0.0573 ( 1635 PWs) bands (ev): -3.9935 -3.9935 -3.5117 -3.5117 -1.0915 -1.0915 2.8642 2.8642 5.6501 5.6501 5.9786 5.9786 7.1641 7.1641 8.9672 8.9672 9.4927 9.4927 9.7409 9.7409 10.3799 10.3799 11.7677 11.7677 12.4645 12.4645 k = 0.5026 0.2815 0.0725 ( 1641 PWs) bands (ev): -3.9817 -3.9817 -3.5010 -3.5010 -1.0974 -1.0974 2.8797 2.8797 5.5198 5.5198 5.9207 5.9207 7.2768 7.2768 8.8848 8.8848 9.3938 9.3938 9.7905 9.7905 10.4458 10.4458 11.8402 11.8402 12.4843 12.4843 k = 0.5031 0.2817 0.0878 ( 1643 PWs) bands (ev): -3.9678 -3.9678 -3.4884 -3.4884 -1.1044 -1.1044 2.8979 2.8979 5.3839 5.3839 5.8605 5.8605 7.3842 7.3842 8.8027 8.8027 9.2885 9.2885 9.8399 9.8399 10.5106 10.5106 11.9171 11.9171 12.5138 12.5138 k = 0.5035 0.2820 0.1030 ( 1644 PWs) bands (ev): -3.9519 -3.9519 -3.4739 -3.4739 -1.1127 -1.1127 2.9190 2.9190 5.2449 5.2449 5.7973 5.7973 7.4833 7.4833 8.7233 8.7233 9.1790 9.1790 9.8876 9.8876 10.5743 10.5743 11.9926 11.9926 12.5578 12.5578 k = 0.5039 0.2822 0.1182 ( 1644 PWs) bands (ev): -3.9339 -3.9339 -3.4576 -3.4576 -1.1224 -1.1224 2.9428 2.9428 5.1043 5.1043 5.7314 5.7314 7.5706 7.5706 8.6499 8.6499 9.0664 9.0664 9.9333 9.9333 10.6371 10.6371 12.0602 12.0602 12.6218 12.6218 k = 0.5044 0.2825 0.1335 ( 1645 PWs) bands (ev): -3.9139 -3.9139 -3.4394 -3.4394 -1.1335 -1.1335 2.9694 2.9694 4.9632 4.9632 5.6633 5.6633 7.6405 7.6405 8.5871 8.5871 8.9522 8.9522 9.9768 9.9768 10.6992 10.6992 12.1144 12.1144 12.7099 12.7099 k = 0.5048 0.2827 0.1487 ( 1643 PWs) bands (ev): -3.8919 -3.8919 -3.4194 -3.4194 -1.1462 -1.1462 2.9987 2.9987 4.8222 4.8222 5.5938 5.5938 7.6862 7.6862 8.5400 8.5400 8.8387 8.8387 10.0182 10.0182 10.7606 10.7606 12.1537 12.1537 12.8228 12.8228 k = 0.5053 0.2830 0.1640 ( 1645 PWs) bands (ev): -3.8680 -3.8680 -3.3977 -3.3977 -1.1604 -1.1604 3.0308 3.0308 4.6817 4.6817 5.5238 5.5238 7.7009 7.7009 8.5091 8.5091 8.7328 8.7328 10.0578 10.0578 10.8214 10.8214 12.1799 12.1799 12.9575 12.9575 k = 0.5057 0.2832 0.1792 ( 1649 PWs) bands (ev): -3.8422 -3.8422 -3.3742 -3.3742 -1.1765 -1.1765 3.0656 3.0656 4.5422 4.5422 5.4541 5.4541 7.6821 7.6821 8.4733 8.4733 8.6587 8.6587 10.0956 10.0956 10.8818 10.8818 12.1959 12.1959 13.1099 13.1099 k = 0.5061 0.2834 0.1944 ( 1643 PWs) bands (ev): -3.8146 -3.8146 -3.3491 -3.3491 -1.1943 -1.1943 3.1031 3.1031 4.4040 4.4040 5.3855 5.3855 7.6334 7.6334 8.3940 8.3940 8.6525 8.6525 10.1319 10.1319 10.9417 10.9417 12.2045 12.2045 13.2765 13.2765 k = 0.5066 0.2837 0.2097 ( 1640 PWs) bands (ev): -3.7852 -3.7852 -3.3223 -3.3223 -1.2141 -1.2141 3.1433 3.1433 4.2675 4.2675 5.3187 5.3187 7.5618 7.5618 8.2832 8.2832 8.6952 8.6952 10.1666 10.1666 11.0012 11.0012 12.2075 12.2075 13.4544 13.4544 k = 0.5070 0.2839 0.2249 ( 1636 PWs) bands (ev): -3.7541 -3.7541 -3.2940 -3.2940 -1.2358 -1.2358 3.1861 3.1861 4.1329 4.1329 5.2543 5.2543 7.4744 7.4744 8.1617 8.1617 8.7601 8.7601 10.2001 10.2001 11.0602 11.0602 12.2061 12.2061 13.6415 13.6415 k = 0.5075 0.2842 0.2401 ( 1634 PWs) bands (ev): -3.7215 -3.7215 -3.2641 -3.2641 -1.2597 -1.2597 3.2316 3.2316 4.0006 4.0006 5.1931 5.1931 7.3764 7.3764 8.0360 8.0360 8.8359 8.8359 10.2324 10.2324 11.1188 11.1188 12.2011 12.2011 13.8362 13.8362 k = 0.5079 0.2844 0.2554 ( 1634 PWs) bands (ev): -3.6873 -3.6873 -3.2327 -3.2327 -1.2858 -1.2858 3.2797 3.2797 3.8707 3.8707 5.1355 5.1355 7.2714 7.2714 7.9085 7.9085 8.9175 8.9175 10.2635 10.2635 11.1768 11.1768 12.1928 12.1928 14.0371 14.0371 k = 0.5083 0.2847 0.2706 ( 1633 PWs) bands (ev): -3.6517 -3.6517 -3.2000 -3.2000 -1.3140 -1.3140 3.3303 3.3303 3.7435 3.7435 5.0820 5.0820 7.1617 7.1617 7.7800 7.7800 9.0023 9.0023 10.2935 10.2935 11.2342 11.2342 12.1816 12.1816 14.2432 14.2432 k = 0.5088 0.2849 0.2859 ( 1636 PWs) bands (ev): -3.6148 -3.6148 -3.1658 -3.1658 -1.3446 -1.3446 3.3833 3.3833 3.6195 3.6195 5.0332 5.0332 7.0488 7.0488 7.6511 7.6511 9.0886 9.0886 10.3225 10.3225 11.2908 11.2908 12.1677 12.1677 14.4535 14.4535 k = 0.5092 0.2852 0.3011 ( 1634 PWs) bands (ev): -3.5768 -3.5768 -3.1304 -3.1304 -1.3775 -1.3775 3.4374 3.4374 3.5000 3.5000 4.9894 4.9894 6.9339 6.9339 7.5224 7.5224 9.1756 9.1756 10.3505 10.3505 11.3466 11.3466 12.1511 12.1511 14.6670 14.6670 k = 0.5096 0.2854 0.3163 ( 1637 PWs) bands (ev): -3.5378 -3.5378 -3.0937 -3.0937 -1.4127 -1.4127 3.3790 3.3790 3.4991 3.4991 4.9510 4.9510 6.8180 6.8180 7.3941 7.3941 9.2626 9.2626 10.3773 10.3773 11.4013 11.4013 12.1318 12.1318 14.8828 14.8828 k = 0.5101 0.2857 0.3316 ( 1641 PWs) bands (ev): -3.4979 -3.4979 -3.0559 -3.0559 -1.4502 -1.4502 3.2657 3.2657 3.5591 3.5591 4.9183 4.9183 6.7015 6.7015 7.2664 7.2664 9.3492 9.3492 10.4031 10.4031 11.4548 11.4548 12.1099 12.1099 15.0032 15.0032 k = 0.5105 0.2859 0.3468 ( 1639 PWs) bands (ev): -3.4574 -3.4574 -3.0169 -3.0169 -1.4900 -1.4900 3.1559 3.1559 3.6219 3.6219 4.8914 4.8914 6.5850 6.5850 7.1396 7.1396 9.4353 9.4353 10.4277 10.4277 11.5069 11.5069 12.0854 12.0854 15.0313 15.0313 k = 0.5110 0.2861 0.3620 ( 1640 PWs) bands (ev): -3.4165 -3.4165 -2.9768 -2.9768 -1.5320 -1.5320 3.0501 3.0501 3.6872 3.6872 4.8708 4.8708 6.4690 6.4690 7.0140 7.0140 9.5206 9.5206 10.4510 10.4510 11.5572 11.5572 12.0583 12.0583 15.0643 15.0643 k = 0.5114 0.2864 0.3773 ( 1643 PWs) bands (ev): -3.3754 -3.3754 -2.9357 -2.9357 -1.5761 -1.5761 2.9487 2.9487 3.7547 3.7547 4.8564 4.8564 6.3538 6.3538 6.8896 6.8896 9.6051 9.6051 10.4731 10.4731 11.6055 11.6055 12.0287 12.0287 15.1023 15.1023 k = 0.5118 0.2866 0.3925 ( 1641 PWs) bands (ev): -3.3344 -3.3344 -2.8937 -2.8937 -1.6222 -1.6222 2.8521 2.8521 3.8245 3.8245 4.8485 4.8485 6.2397 6.2397 6.7668 6.7668 9.6885 9.6885 10.4937 10.4937 11.6513 11.6513 11.9966 11.9966 15.1451 15.1451 k = 0.5123 0.2869 0.4078 ( 1641 PWs) bands (ev): -3.2938 -3.2938 -2.8508 -2.8508 -1.6701 -1.6701 2.7604 2.7604 3.8963 3.8963 4.8472 4.8472 6.1269 6.1269 6.6458 6.6458 9.7709 9.7709 10.5128 10.5128 11.6943 11.6943 11.9622 11.9622 15.1926 15.1926 k = 0.5127 0.2871 0.4230 ( 1641 PWs) bands (ev): -3.2538 -3.2538 -2.8071 -2.8071 -1.7197 -1.7197 2.6739 2.6739 3.9701 3.9701 4.8525 4.8525 6.0156 6.0156 6.5266 6.5266 9.8521 9.8521 10.5303 10.5303 11.7338 11.7338 11.9260 11.9260 15.2446 15.2446 k = 0.5131 0.2874 0.4382 ( 1644 PWs) bands (ev): -3.2149 -3.2149 -2.7627 -2.7627 -1.7706 -1.7706 2.5929 2.5929 4.0458 4.0458 4.8646 4.8646 5.9061 5.9061 6.4097 6.4097 9.9319 9.9319 10.5462 10.5462 11.7679 11.7679 11.8892 11.8892 15.3010 15.3010 k = 0.5136 0.2876 0.4535 ( 1646 PWs) bands (ev): -3.1773 -3.1773 -2.7178 -2.7178 -1.8226 -1.8226 2.5176 2.5176 4.1233 4.1233 4.8834 4.8834 5.7984 5.7984 6.2952 6.2952 10.0102 10.0102 10.5604 10.5604 11.7901 11.7901 11.8584 11.8584 15.3616 15.3616 k = 0.5140 0.2879 0.4687 ( 1646 PWs) bands (ev): -3.1415 -3.1415 -2.6727 -2.6727 -1.8751 -1.8751 2.4484 2.4484 4.2024 4.2024 4.9088 4.9088 5.6926 5.6926 6.1834 6.1834 10.0866 10.0866 10.5730 10.5730 11.7776 11.7776 11.8561 11.8561 15.4261 15.4261 k = 0.5145 0.2881 0.4839 ( 1650 PWs) bands (ev): -3.1078 -3.1078 -2.6279 -2.6279 -1.9275 -1.9275 2.3854 2.3854 4.2831 4.2831 4.9410 4.9410 5.5890 5.5890 6.0745 6.0745 10.1608 10.1608 10.5841 10.5841 11.7387 11.7387 11.8738 11.8738 15.4944 15.4944 k = 0.5149 0.2884 0.4992 ( 1652 PWs) bands (ev): -3.0765 -3.0765 -2.5840 -2.5840 -1.9790 -1.9790 2.3290 2.3290 4.3651 4.3651 4.9795 4.9795 5.4875 5.4875 5.9690 5.9690 10.2322 10.2322 10.5940 10.5940 11.6928 11.6928 11.8919 11.8919 15.5658 15.5658 k = 0.5153 0.2886 0.5144 ( 1648 PWs) bands (ev): -3.0480 -3.0480 -2.5424 -2.5424 -2.0279 -2.0279 2.2794 2.2794 4.4485 4.4485 5.0242 5.0242 5.3886 5.3886 5.8672 5.8672 10.2996 10.2996 10.6034 10.6034 11.6440 11.6440 11.9063 11.9063 15.6397 15.6397 k = 0.5158 0.2888 0.5297 ( 1648 PWs) bands (ev): -3.0226 -3.0226 -2.5054 -2.5054 -2.0719 -2.0719 2.2367 2.2367 4.5329 4.5329 5.0735 5.0735 5.2933 5.2933 5.7695 5.7695 10.3615 10.3615 10.6135 10.6135 11.5936 11.5936 11.9158 11.9158 15.7141 15.7141 k = 0.5162 0.2891 0.5449 ( 1650 PWs) bands (ev): -3.0006 -3.0006 -2.4771 -2.4771 -2.1067 -2.1067 2.2013 2.2013 4.6184 4.6184 5.1181 5.1181 5.2106 5.2106 5.6767 5.6767 10.4149 10.4149 10.6266 10.6266 11.5425 11.5425 11.9201 11.9201 15.7841 15.7841 k = 0.5167 0.2893 0.5601 ( 1646 PWs) bands (ev): -2.9824 -2.9824 -2.4631 -2.4631 -2.1265 -2.1265 2.1732 2.1732 4.7044 4.7044 5.0838 5.0838 5.2139 5.2139 5.5900 5.5900 10.4558 10.4558 10.6460 10.6460 11.4915 11.4915 11.9189 11.9189 15.8384 15.8384 k = 0.5171 0.2896 0.5754 ( 1650 PWs) bands (ev): -2.9683 -2.9683 -2.4682 -2.4682 -2.1264 -2.1264 2.1525 2.1525 4.7900 4.7900 5.0000 5.0000 5.2718 5.2718 5.5125 5.5125 10.4813 10.4813 10.6736 10.6736 11.4418 11.4418 11.9120 11.9120 15.8700 15.8700 k = 0.5171 0.2896 0.5754 ( 1650 PWs) bands (ev): -2.9683 -2.9683 -2.4682 -2.4682 -2.1264 -2.1264 2.1525 2.1525 4.7900 4.7900 5.0000 5.0000 5.2718 5.2718 5.5125 5.5125 10.4813 10.4813 10.6736 10.6736 11.4418 11.4418 11.9120 11.9120 15.8700 15.8700 k = 0.5085 0.2848 0.5848 ( 1644 PWs) bands (ev): -2.9576 -2.9576 -2.4663 -2.4663 -2.1342 -2.1342 2.1354 2.1354 4.8335 4.8335 4.9538 4.9538 5.3070 5.3070 5.4716 5.4716 10.5158 10.5158 10.7465 10.7465 11.3485 11.3485 11.9135 11.9135 15.8757 15.8757 k = 0.5000 0.2800 0.5943 ( 1642 PWs) bands (ev): -2.9540 -2.9540 -2.4656 -2.4656 -2.1368 -2.1368 2.1297 2.1297 4.8596 4.8596 4.9269 4.9269 5.3236 5.3236 5.4530 5.4530 10.5239 10.5239 10.7824 10.7824 11.3091 11.3091 11.9141 11.9141 15.8758 15.8758 k = 0.5000 0.2800 0.5943 ( 1642 PWs) bands (ev): -2.9540 -2.9540 -2.4656 -2.4656 -2.1368 -2.1368 2.1297 2.1297 4.8596 4.8596 4.9269 4.9269 5.3236 5.3236 5.4530 5.4530 10.5239 10.5239 10.7824 10.7824 11.3091 11.3091 11.9141 11.9141 15.8758 15.8758 k = 0.5074 0.2668 0.5943 ( 1646 PWs) bands (ev): -2.9528 -2.9528 -2.4656 -2.4656 -2.1369 -2.1369 2.1310 2.1310 4.8125 4.8125 4.8755 4.8755 5.3829 5.3829 5.4998 5.4998 10.5175 10.5175 10.7783 10.7783 11.3050 11.3050 11.9065 11.9065 15.8850 15.8850 k = 0.5148 0.2537 0.5943 ( 1644 PWs) bands (ev): -2.9491 -2.9491 -2.4658 -2.4658 -2.1372 -2.1372 2.1349 2.1349 4.7023 4.7023 4.7648 4.7648 5.5132 5.5132 5.6132 5.6132 10.4985 10.4985 10.7660 10.7660 11.2929 11.2929 11.8841 11.8841 15.9126 15.9126 k = 0.5221 0.2405 0.5943 ( 1646 PWs) bands (ev): -2.9429 -2.9429 -2.4661 -2.4661 -2.1376 -2.1376 2.1414 2.1414 4.5688 4.5688 4.6349 4.6349 5.6698 5.6698 5.7581 5.7581 10.4673 10.4673 10.7456 10.7456 11.2729 11.2729 11.8473 11.8473 15.9578 15.9578 k = 0.5295 0.2273 0.5943 ( 1648 PWs) bands (ev): -2.9344 -2.9344 -2.4665 -2.4665 -2.1383 -2.1383 2.1505 2.1505 4.4288 4.4288 4.4993 4.4993 5.8382 5.8382 5.9185 5.9185 10.4244 10.4244 10.7175 10.7175 11.2453 11.2453 11.7972 11.7972 16.0198 16.0198 k = 0.5369 0.2142 0.5943 ( 1648 PWs) bands (ev): -2.9233 -2.9233 -2.4672 -2.4672 -2.1393 -2.1393 2.1621 2.1621 4.2885 4.2885 4.3630 4.3630 6.0137 6.0137 6.0880 6.0880 10.3707 10.3707 10.6821 10.6821 11.2106 11.2106 11.7348 11.7348 16.0972 16.0972 k = 0.5443 0.2010 0.5943 ( 1642 PWs) bands (ev): -2.9099 -2.9099 -2.4680 -2.4680 -2.1406 -2.1406 2.1764 2.1764 4.1503 4.1503 4.2285 4.2285 6.1941 6.1941 6.2636 6.2636 10.3070 10.3070 10.6398 10.6398 11.1694 11.1694 11.6616 11.6616 16.1882 16.1883 k = 0.5516 0.1878 0.5943 ( 1636 PWs) bands (ev): -2.8941 -2.8941 -2.4691 -2.4691 -2.1423 -2.1423 2.1931 2.1931 4.0155 4.0155 4.0971 4.0971 6.3784 6.3784 6.4438 6.4438 10.2343 10.2343 10.5911 10.5911 11.1220 11.1220 11.5788 11.5788 16.2907 16.2907 k = 0.5590 0.1746 0.5943 ( 1632 PWs) bands (ev): -2.8760 -2.8760 -2.4704 -2.4704 -2.1445 -2.1445 2.2125 2.2125 3.8850 3.8850 3.9696 3.9696 6.5659 6.5659 6.6277 6.6277 10.1537 10.1537 10.5368 10.5368 11.0693 11.0693 11.4877 11.4877 16.4012 16.4012 k = 0.5664 0.1615 0.5943 ( 1632 PWs) bands (ev): -2.8556 -2.8556 -2.4721 -2.4721 -2.1474 -2.1474 2.2343 2.2343 3.7591 3.7591 3.8465 3.8465 6.7559 6.7559 6.8145 6.8145 10.0661 10.0661 10.4776 10.4776 11.0119 11.0119 11.3896 11.3896 16.5138 16.5138 k = 0.5738 0.1483 0.5943 ( 1632 PWs) bands (ev): -2.8331 -2.8331 -2.4740 -2.4740 -2.1509 -2.1509 2.2585 2.2585 3.6384 3.6384 3.7282 3.7282 6.9480 6.9480 7.0037 7.0037 9.9725 9.9725 10.4141 10.4141 10.9503 10.9503 11.2858 11.2858 16.6197 16.6197 k = 0.5811 0.1351 0.5943 ( 1638 PWs) bands (ev): -2.8086 -2.8086 -2.4763 -2.4763 -2.1554 -2.1554 2.2852 2.2852 3.5232 3.5232 3.6150 3.6150 7.1416 7.1416 7.1948 7.1948 9.8738 9.8738 10.3473 10.3473 10.8854 10.8854 11.1772 11.1772 16.7113 16.7113 k = 0.5885 0.1219 0.5943 ( 1640 PWs) bands (ev): -2.7822 -2.7822 -2.4787 -2.4787 -2.1608 -2.1608 2.3143 2.3143 3.4137 3.4137 3.5073 3.5073 7.3361 7.3361 7.3870 7.3870 9.7708 9.7708 10.2781 10.2781 10.8178 10.8178 11.0650 11.0650 16.7898 16.7898 k = 0.5959 0.1088 0.5943 ( 1640 PWs) bands (ev): -2.7545 -2.7545 -2.4810 -2.4810 -2.1673 -2.1673 2.3457 2.3457 3.3104 3.3104 3.4052 3.4052 7.5309 7.5309 7.5798 7.5798 9.6645 9.6645 10.2074 10.2074 10.7481 10.7481 10.9501 10.9501 16.8606 16.8606 k = 0.6033 0.0956 0.5943 ( 1640 PWs) bands (ev): -2.7258 -2.7258 -2.4828 -2.4828 -2.1751 -2.1751 2.3792 2.3792 3.2135 3.2135 3.3089 3.3089 7.7250 7.7250 7.7722 7.7722 9.5554 9.5554 10.1367 10.1367 10.6767 10.6767 10.8338 10.8338 16.9276 16.9276 k = 0.6106 0.0824 0.5943 ( 1640 PWs) bands (ev): -2.6974 -2.6974 -2.4832 -2.4832 -2.1843 -2.1843 2.4147 2.4147 3.1234 3.1234 3.2188 3.2188 7.9169 7.9169 7.9632 7.9632 9.4444 9.4444 10.0674 10.0674 10.6033 10.6033 10.7183 10.7183 16.9929 16.9929 k = 0.6180 0.0693 0.5943 ( 1640 PWs) bands (ev): -2.6708 -2.6708 -2.4806 -2.4806 -2.1950 -2.1950 2.4520 2.4520 3.0406 3.0406 3.1350 3.1350 8.1048 8.1048 8.1513 8.1513 9.3319 9.3319 10.0017 10.0017 10.5242 10.5242 10.6091 10.6091 17.0575 17.0575 k = 0.6254 0.0561 0.5943 ( 1642 PWs) bands (ev): -2.6487 -2.6487 -2.4724 -2.4724 -2.2073 -2.2073 2.4904 2.4904 2.9657 2.9657 3.0577 3.0577 8.2854 8.2854 8.3348 8.3348 9.2189 9.2189 9.9429 9.9429 10.4297 10.4297 10.5185 10.5185 17.1220 17.1220 k = 0.6328 0.0429 0.5943 ( 1642 PWs) bands (ev): -2.6343 -2.6343 -2.4557 -2.4557 -2.2215 -2.2215 2.5292 2.5292 2.8998 2.8998 2.9871 2.9871 8.4533 8.4533 8.5112 8.5112 9.1062 9.1062 9.8955 9.8955 10.3187 10.3187 10.4506 10.4506 17.1864 17.1864 k = 0.6402 0.0297 0.5943 ( 1642 PWs) bands (ev): -2.6289 -2.6289 -2.4292 -2.4292 -2.2375 -2.2375 2.5660 2.5660 2.8450 2.8450 2.9234 2.9234 8.5998 8.5998 8.6767 8.6767 8.9962 8.9962 9.8661 9.8661 10.2011 10.2011 10.3996 10.3996 17.2505 17.2506 k = 0.6475 0.0166 0.5943 ( 1642 PWs) bands (ev): -2.6317 -2.6317 -2.3939 -2.3939 -2.2555 -2.2555 2.5963 2.5963 2.8059 2.8059 2.8670 2.8670 8.7088 8.7088 8.8165 8.8165 8.9055 8.9055 9.8625 9.8625 10.0837 10.0837 10.3660 10.3660 17.3142 17.3142 k = 0.6549 0.0034 0.5943 ( 1644 PWs) bands (ev): -2.6407 -2.6407 -2.3517 -2.3517 -2.2755 -2.2755 2.6110 2.6110 2.7892 2.7892 2.8205 2.8205 8.7192 8.7192 8.8361 8.8361 8.9738 8.9738 9.8779 9.8779 9.9844 9.9844 10.3548 10.3548 17.3769 17.3769 k = 0.6623-0.0098 0.5943 ( 1640 PWs) bands (ev): -2.6544 -2.6544 -2.3056 -2.3056 -2.2964 -2.2964 2.6056 2.6056 2.7682 2.7682 2.8150 2.8150 8.6267 8.6267 8.8556 8.8556 9.0738 9.0738 9.8125 9.8125 10.0077 10.0077 10.3727 10.3727 17.4379 17.4379 k = 0.6697-0.0229 0.5943 ( 1646 PWs) bands (ev): -2.6717 -2.6717 -2.3224 -2.3224 -2.2524 -2.2524 2.5890 2.5890 2.7346 2.7346 2.8501 2.8501 8.5193 8.5193 8.8498 8.8498 9.1420 9.1420 9.6981 9.6981 10.1172 10.1172 10.4248 10.4248 17.4962 17.4962 k = 0.6770-0.0361 0.5943 ( 1646 PWs) bands (ev): -2.6920 -2.6920 -2.3488 -2.3488 -2.1975 -2.1975 2.5712 2.5712 2.7064 2.7064 2.8977 2.8977 8.4102 8.4102 8.8177 8.8177 9.1750 9.1750 9.5789 9.5789 10.2588 10.2588 10.5117 10.5117 17.5499 17.5499 k = 0.3230-0.5767 0.6131 ( 1646 PWs) bands (ev): -2.6920 -2.6920 -2.3488 -2.3488 -2.1975 -2.1975 2.5712 2.5712 2.7064 2.7064 2.8977 2.8977 8.4102 8.4102 8.8177 8.8177 9.1750 9.1750 9.5789 9.5789 10.2588 10.2588 10.5117 10.5117 17.5499 17.5499 k = 0.3155-0.5633 0.6131 ( 1646 PWs) bands (ev): -2.7154 -2.7154 -2.3779 -2.3779 -2.1384 -2.1384 2.5567 2.5567 2.6849 2.6849 2.9527 2.9527 8.2998 8.2998 8.7662 8.7662 9.1763 9.1763 9.4573 9.4573 10.4212 10.4212 10.6305 10.6305 17.5925 17.5925 k = 0.3079-0.5499 0.6131 ( 1648 PWs) bands (ev): -2.7411 -2.7411 -2.4092 -2.4092 -2.0765 -2.0765 2.5478 2.5478 2.6707 2.6707 3.0119 3.0119 8.1906 8.1906 8.7023 8.7023 9.1523 9.1523 9.3369 9.3369 10.5933 10.5933 10.7716 10.7716 17.4812 17.4812 k = 0.3004-0.5365 0.6131 ( 1642 PWs) bands (ev): -2.7691 -2.7691 -2.4425 -2.4425 -2.0119 -2.0119 2.5455 2.5455 2.6638 2.6638 3.0741 3.0741 8.0833 8.0833 8.6304 8.6304 9.1091 9.1091 9.2193 9.2193 10.7694 10.7694 10.9264 10.9264 17.3164 17.3164 k = 0.2929-0.5230 0.6131 ( 1642 PWs) bands (ev): -2.7990 -2.7990 -2.4778 -2.4778 -1.9447 -1.9447 2.5501 2.5501 2.6642 2.6642 3.1389 3.1389 7.9780 7.9780 8.5536 8.5536 9.0472 9.0472 9.1098 9.1098 10.9450 10.9450 11.0880 11.0880 17.1336 17.1336 k = 0.2854-0.5096 0.6131 ( 1642 PWs) bands (ev): -2.8309 -2.8309 -2.5150 -2.5150 -1.8752 -1.8752 2.5618 2.5618 2.6719 2.6719 3.2059 3.2059 7.8750 7.8750 8.4734 8.4734 8.9566 8.9566 9.0227 9.0227 11.1169 11.1169 11.2508 11.2508 16.9395 16.9395 k = 0.2779-0.4962 0.6131 ( 1644 PWs) bands (ev): -2.8644 -2.8644 -2.5538 -2.5538 -1.8033 -1.8033 2.5805 2.5805 2.6868 2.6868 3.2747 3.2747 7.7745 7.7745 8.3912 8.3912 8.8474 8.8474 8.9509 8.9509 11.2819 11.2819 11.4105 11.4105 16.7380 16.7380 k = 0.2704-0.4828 0.6131 ( 1648 PWs) bands (ev): -2.8994 -2.8994 -2.5941 -2.5941 -1.7291 -1.7291 2.6061 2.6061 2.7087 2.7087 3.3452 3.3452 7.6768 7.6768 8.3077 8.3077 8.7349 8.7349 8.8810 8.8810 11.4370 11.4370 11.5629 11.5629 16.5321 16.5321 k = 0.2629-0.4694 0.6131 ( 1646 PWs) bands (ev): -2.9357 -2.9357 -2.6357 -2.6357 -1.6529 -1.6529 2.6386 2.6386 2.7374 2.7374 3.4171 3.4171 7.5819 7.5819 8.2233 8.2233 8.6231 8.6231 8.8108 8.8108 11.5794 11.5794 11.7044 11.7044 16.3236 16.3236 k = 0.2554-0.4560 0.6131 ( 1648 PWs) bands (ev): -2.9733 -2.9733 -2.6785 -2.6785 -1.5745 -1.5745 2.6777 2.6777 2.7730 2.7730 3.4902 3.4902 7.4901 7.4901 8.1383 8.1383 8.5129 8.5129 8.7402 8.7402 11.7059 11.7059 11.8315 11.8315 16.1142 16.1142 k = 0.2479-0.4426 0.6131 ( 1644 PWs) bands (ev): -3.0118 -3.0118 -2.7222 -2.7222 -1.4942 -1.4942 2.7234 2.7234 2.8151 2.8151 3.5642 3.5642 7.4016 7.4016 8.0530 8.0530 8.4049 8.4049 8.6698 8.6698 11.8134 11.8134 11.9405 11.9405 15.9050 15.9050 k = 0.2403-0.4292 0.6131 ( 1644 PWs) bands (ev): -3.0511 -3.0511 -2.7667 -2.7667 -1.4120 -1.4120 2.7754 2.7754 2.8636 2.8636 3.6391 3.6391 7.3164 7.3164 7.9673 7.9673 8.2996 8.2996 8.5999 8.5999 11.8989 11.8989 12.0282 12.0282 15.6969 15.6969 k = 0.2328-0.4158 0.6131 ( 1646 PWs) bands (ev): -3.0910 -3.0910 -2.8117 -2.8117 -1.3279 -1.3279 2.8335 2.8335 2.9184 2.9184 3.7143 3.7143 7.2348 7.2348 7.8812 7.8812 8.1974 8.1974 8.5308 8.5308 11.9596 11.9596 12.0915 12.0915 15.4907 15.4907 k = 0.2253-0.4023 0.6131 ( 1650 PWs) bands (ev): -3.1314 -3.1314 -2.8570 -2.8570 -1.2422 -1.2422 2.8975 2.8975 2.9792 2.9792 3.7898 3.7898 7.1569 7.1569 7.7946 7.7946 8.0986 8.0986 8.4629 8.4629 11.9934 11.9934 12.1281 12.1281 15.2869 15.2869 k = 0.2178-0.3889 0.6131 ( 1652 PWs) bands (ev): -3.1721 -3.1721 -2.9025 -2.9025 -1.1548 -1.1548 2.9672 2.9672 3.0459 3.0459 3.8650 3.8650 7.0827 7.0827 7.7075 7.7075 8.0038 8.0038 8.3963 8.3963 11.9993 11.9993 12.1368 12.1368 15.0859 15.0859 k = 0.2103-0.3755 0.6131 ( 1654 PWs) bands (ev): -3.2128 -3.2128 -2.9480 -2.9480 -1.0658 -1.0658 3.0424 3.0424 3.1183 3.1183 3.9398 3.9398 7.0125 7.0125 7.6199 7.6199 7.9132 7.9132 8.3313 8.3313 11.9770 11.9770 12.1172 12.1172 14.8880 14.8880 k = 0.2028-0.3621 0.6131 ( 1650 PWs) bands (ev): -3.2535 -3.2535 -2.9932 -2.9932 -0.9755 -0.9755 3.1229 3.1229 3.1962 3.1962 4.0137 4.0137 6.9461 6.9461 7.5321 7.5321 7.8269 7.8269 8.2680 8.2680 11.9276 11.9276 12.0701 12.0701 14.6937 14.6937 k = 0.1953-0.3487 0.6131 ( 1652 PWs) bands (ev): -3.2940 -3.2940 -3.0381 -3.0381 -0.8839 -0.8839 3.2084 3.2084 3.2795 3.2795 4.0864 4.0864 6.8835 6.8835 7.4446 7.4446 7.7451 7.7451 8.2066 8.2066 11.8528 11.8528 11.9975 11.9975 14.5032 14.5032 k = 0.1878-0.3353 0.6131 ( 1650 PWs) bands (ev): -3.3340 -3.3340 -3.0824 -3.0824 -0.7912 -0.7912 3.2987 3.2987 3.3679 3.3679 4.1572 4.1572 6.8245 6.8245 7.3582 7.3582 7.6677 7.6677 8.1473 8.1473 11.7552 11.7552 11.9017 11.9017 14.3170 14.3170 k = 0.1803-0.3219 0.6131 ( 1652 PWs) bands (ev): -3.3736 -3.3736 -3.1260 -3.1260 -0.6975 -0.6975 3.3936 3.3936 3.4613 3.4613 4.2259 4.2259 6.7684 6.7684 7.2740 7.2740 7.5946 7.5946 8.0901 8.0901 11.6376 11.6376 11.7857 11.7857 14.1352 14.1352 k = 0.1727-0.3085 0.6131 ( 1650 PWs) bands (ev): -3.4124 -3.4124 -3.1688 -3.1688 -0.6029 -0.6029 3.4928 3.4928 3.5595 3.5595 4.2919 4.2919 6.7145 6.7145 7.1936 7.1936 7.5255 7.5255 8.0352 8.0352 11.5029 11.5029 11.6525 11.6525 13.9585 13.9585 k = 0.1652-0.2951 0.6131 ( 1650 PWs) bands (ev): -3.4505 -3.4505 -3.2106 -3.2106 -0.5078 -0.5078 3.5961 3.5961 3.6622 3.6622 4.3548 4.3548 6.6614 6.6614 7.1190 7.1190 7.4602 7.4602 7.9828 7.9828 11.3538 11.3538 11.5047 11.5047 13.7869 13.7869 k = 0.1577-0.2816 0.6131 ( 1654 PWs) bands (ev): -3.4877 -3.4877 -3.2513 -3.2513 -0.4122 -0.4122 3.7031 3.7031 3.7694 3.7694 4.4142 4.4142 6.6073 6.6073 7.0526 7.0526 7.3986 7.3986 7.9329 7.9329 11.1929 11.1929 11.3450 11.3450 13.6210 13.6210 k = 0.1502-0.2682 0.6131 ( 1652 PWs) bands (ev): -3.5238 -3.5238 -3.2907 -3.2907 -0.3164 -0.3164 3.8133 3.8133 3.8808 3.8808 4.4699 4.4699 6.5502 6.5502 6.9970 6.9970 7.3405 7.3405 7.8856 7.8856 11.0224 11.0224 11.1757 11.1757 13.4610 13.4610 k = 0.1427-0.2548 0.6131 ( 1650 PWs) bands (ev): -3.5587 -3.5587 -3.3288 -3.3288 -0.2207 -0.2207 3.9263 3.9263 3.9963 3.9963 4.5218 4.5218 6.4887 6.4887 6.9541 6.9541 7.2857 7.2857 7.8412 7.8412 10.8441 10.8441 10.9988 10.9988 13.3072 13.3072 k = 0.1352-0.2414 0.6131 ( 1650 PWs) bands (ev): -3.5924 -3.5924 -3.3655 -3.3655 -0.1252 -0.1252 4.0412 4.0412 4.1155 4.1155 4.5703 4.5703 6.4220 6.4220 6.9249 6.9249 7.2343 7.2343 7.7998 7.7998 10.6598 10.6598 10.8160 10.8160 13.1600 13.1600 k = 0.1277-0.2280 0.6131 ( 1648 PWs) bands (ev): -3.6248 -3.6248 -3.4007 -3.4007 -0.0304 -0.0304 4.1564 4.1564 4.2382 4.2382 4.6165 4.6165 6.3507 6.3507 6.9090 6.9090 7.1861 7.1861 7.7616 7.7616 10.4708 10.4708 10.6288 10.6288 13.0196 13.0196 k = 0.1202-0.2146 0.6131 ( 1646 PWs) bands (ev): -3.6557 -3.6557 -3.4343 -3.4343 0.0634 0.0634 4.2697 4.2697 4.3641 4.3641 4.6626 4.6626 6.2762 6.2762 6.9049 6.9049 7.1411 7.1411 7.7267 7.7267 10.2783 10.2783 10.4384 10.4384 12.8862 12.8862 k = 0.1127-0.2012 0.6131 ( 1646 PWs) bands (ev): -3.6851 -3.6851 -3.4661 -3.4661 0.1559 0.1559 4.3760 4.3760 4.4927 4.4927 4.7132 4.7132 6.2000 6.2000 6.9109 6.9109 7.0994 7.0994 7.6954 7.6954 10.0833 10.0833 10.2461 10.2461 12.7600 12.7600 k = 0.1052-0.1878 0.6131 ( 1642 PWs) bands (ev): -3.7129 -3.7129 -3.4962 -3.4962 0.2466 0.2466 4.4677 4.4677 4.6237 4.6237 4.7764 4.7764 6.1236 6.1236 6.9249 6.9249 7.0610 7.0610 7.6681 7.6681 9.8866 9.8866 10.0528 10.0528 12.6413 12.6413 k = 0.0976-0.1743 0.6131 ( 1642 PWs) bands (ev): -3.7391 -3.7391 -3.5245 -3.5245 0.3351 0.3351 4.5365 4.5365 4.7563 4.7563 4.8604 4.8604 6.0486 6.0486 6.9449 6.9449 7.0263 7.0263 7.6448 7.6448 9.6891 9.6891 9.8594 9.8594 12.5302 12.5302 k = 0.0901-0.1609 0.6131 ( 1638 PWs) bands (ev): -3.7636 -3.7636 -3.5509 -3.5509 0.4210 0.4210 4.5814 4.5814 4.8897 4.8897 4.9663 4.9663 5.9766 5.9766 6.9670 6.9670 6.9972 6.9972 7.6261 7.6261 9.4915 9.4915 9.6670 9.6670 12.4268 12.4268 k = 0.0826-0.1475 0.6131 ( 1638 PWs) bands (ev): -3.7863 -3.7863 -3.5754 -3.5754 0.5035 0.5035 4.6084 4.6084 5.0230 5.0230 5.0877 5.0877 5.9091 5.9091 6.9625 6.9625 7.0008 7.0008 7.6119 7.6119 9.2943 9.2943 9.4764 9.4764 12.3314 12.3314 k = 0.0751-0.1341 0.6131 ( 1636 PWs) bands (ev): -3.8072 -3.8072 -3.5979 -3.5979 0.5823 0.5823 4.6239 4.6239 5.1545 5.1545 5.2179 5.2179 5.8489 5.8489 6.9400 6.9400 7.0271 7.0271 7.6025 7.6025 9.0983 9.0983 9.2887 9.2887 12.2439 12.2439 k = 0.0676-0.1207 0.6131 ( 1630 PWs) bands (ev): -3.8262 -3.8262 -3.6184 -3.6184 0.6565 0.6565 4.6318 4.6318 5.2802 5.2802 5.3520 5.3520 5.8004 5.8004 6.9208 6.9208 7.0538 7.0538 7.5973 7.5973 8.9040 8.9040 9.1051 9.1051 12.1646 12.1646 k = 0.0601-0.1073 0.6131 ( 1624 PWs) bands (ev): -3.8433 -3.8433 -3.6368 -3.6368 0.7257 0.7257 4.6345 4.6345 5.3898 5.3898 5.4864 5.4864 5.7743 5.7743 6.9064 6.9064 7.0792 7.0792 7.5955 7.5955 8.7122 8.7122 8.9270 8.9270 12.0934 12.0934 k = 0.0526-0.0939 0.6131 ( 1624 PWs) bands (ev): -3.8585 -3.8585 -3.6531 -3.6531 0.7889 0.7889 4.6338 4.6338 5.4616 5.4616 5.6189 5.6189 5.7915 5.7915 6.8982 6.8982 7.1026 7.1026 7.5953 7.5953 8.5239 8.5239 8.7566 8.7566 12.0305 12.0305 k = 0.0451-0.0805 0.6131 ( 1626 PWs) bands (ev): -3.8717 -3.8717 -3.6673 -3.6673 0.8457 0.8457 4.6308 4.6308 5.4821 5.4821 5.7478 5.7478 5.8628 5.8628 6.8977 6.8977 7.1242 7.1242 7.5938 7.5938 8.3402 8.3402 8.5965 8.5965 11.9758 11.9758 k = 0.0376-0.0671 0.6131 ( 1628 PWs) bands (ev): -3.8830 -3.8830 -3.6794 -3.6794 0.8952 0.8952 4.6264 4.6264 5.4722 5.4722 5.8712 5.8712 5.9635 5.9635 6.9076 6.9076 7.1450 7.1450 7.5867 7.5867 8.1631 8.1631 8.4507 8.4507 11.9295 11.9295 k = 0.0300-0.0536 0.6131 ( 1620 PWs) bands (ev): -3.8922 -3.8922 -3.6893 -3.6893 0.9367 0.9367 4.6215 4.6215 5.4532 5.4532 5.9856 5.9856 6.0672 6.0672 6.9313 6.9313 7.1662 7.1662 7.5679 7.5679 7.9961 7.9961 8.3244 8.3244 11.8915 11.8915 k = 0.0225-0.0402 0.6131 ( 1622 PWs) bands (ev): -3.8994 -3.8994 -3.6970 -3.6970 0.9698 0.9698 4.6168 4.6168 5.4344 5.4344 6.0861 6.0861 6.1586 6.1586 6.9731 6.9731 7.1885 7.1885 7.5301 7.5301 7.8456 7.8456 8.2235 8.2235 11.8620 11.8620 k = 0.0150-0.0268 0.6131 ( 1618 PWs) bands (ev): -3.9045 -3.9045 -3.7025 -3.7025 0.9938 0.9938 4.6130 4.6130 5.4196 5.4196 6.1662 6.1662 6.2281 6.2281 7.0357 7.0357 7.2112 7.2112 7.4666 7.4666 7.7237 7.7237 8.1525 8.1525 11.8409 11.8409 k = 0.0075-0.0134 0.6131 ( 1614 PWs) bands (ev): -3.9076 -3.9076 -3.7058 -3.7058 1.0084 1.0084 4.6105 4.6105 5.4103 5.4103 6.2190 6.2190 6.2700 6.2700 7.1161 7.1161 7.2261 7.2261 7.3842 7.3842 7.6444 7.6444 8.1117 8.1117 11.8282 11.8282 k = 0.0000 0.0000 0.6131 ( 1616 PWs) bands (ev): -3.9086 -3.9086 -3.7069 -3.7069 1.0133 1.0133 4.6096 4.6096 5.4071 5.4071 6.2377 6.2377 6.2837 6.2837 7.1832 7.1832 7.2122 7.2122 7.3353 7.3353 7.6168 7.6168 8.0986 8.0986 11.8240 11.8240 k = 0.0000 0.0000 0.6131 ( 1616 PWs) bands (ev): -3.9086 -3.9086 -3.7069 -3.7069 1.0133 1.0133 4.6096 4.6096 5.4071 5.4071 6.2377 6.2377 6.2837 6.2837 7.1832 7.1832 7.2122 7.2122 7.3353 7.3353 7.6168 7.6168 8.0986 8.0986 11.8240 11.8240 k = 0.0134 0.0075 0.6131 ( 1616 PWs) bands (ev): -3.9074 -3.9074 -3.7059 -3.7059 1.0067 1.0067 4.6152 4.6152 5.4077 5.4077 6.2149 6.2149 6.2757 6.2757 7.1619 7.1619 7.1988 7.1988 7.3532 7.3532 7.6488 7.6488 8.1196 8.1196 11.8316 11.8316 k = 0.0268 0.0150 0.6131 ( 1616 PWs) bands (ev): -3.9038 -3.9038 -3.7028 -3.7028 0.9870 0.9870 4.6316 4.6316 5.4093 5.4093 6.1525 6.1525 6.2495 6.2495 7.1021 7.1021 7.1821 7.1821 7.3939 7.3939 7.7274 7.7274 8.1816 8.1816 11.8543 11.8543 k = 0.0402 0.0225 0.6131 ( 1621 PWs) bands (ev): -3.8978 -3.8978 -3.6978 -3.6978 0.9548 0.9548 4.6578 4.6578 5.4122 5.4122 6.0586 6.0586 6.2071 6.2071 7.0213 7.0213 7.1780 7.1780 7.4422 7.4422 7.8283 7.8283 8.2812 8.2812 11.8918 11.8918 k = 0.0537 0.0300 0.6131 ( 1621 PWs) bands (ev): -3.8894 -3.8894 -3.6907 -3.6907 0.9109 0.9109 4.6924 4.6924 5.4161 5.4161 5.9409 5.9409 6.1543 6.1543 6.9328 6.9328 7.1819 7.1819 7.4951 7.4951 7.9398 7.9398 8.4123 8.4123 11.9438 11.9438 k = 0.0671 0.0376 0.6131 ( 1625 PWs) bands (ev): -3.8786 -3.8786 -3.6816 -3.6816 0.8562 0.8562 4.7330 4.7330 5.4201 5.4201 5.8087 5.8087 6.0957 6.0957 6.8420 6.8420 7.1866 7.1866 7.5553 7.5553 8.0571 8.0571 8.5678 8.5678 12.0095 12.0095 k = 0.0805 0.0451 0.6131 ( 1628 PWs) bands (ev): -3.8655 -3.8655 -3.6705 -3.6705 0.7917 0.7917 4.7769 4.7769 5.4194 5.4194 5.6737 5.6737 6.0342 6.0342 6.7512 6.7512 7.1877 7.1877 7.6251 7.6251 8.1783 8.1783 8.7410 8.7410 12.0885 12.0885 k = 0.0939 0.0526 0.6131 ( 1630 PWs) bands (ev): -3.8499 -3.8499 -3.6575 -3.6575 0.7187 0.7187 4.8206 4.8206 5.3894 5.3894 5.5665 5.5665 5.9724 5.9724 6.6615 6.6615 7.1841 7.1841 7.7051 7.7051 8.3028 8.3028 8.9269 8.9269 12.1797 12.1797 k = 0.1073 0.0601 0.6131 ( 1629 PWs) bands (ev): -3.8320 -3.8320 -3.6426 -3.6426 0.6383 0.6383 4.8598 4.8598 5.2879 5.2879 5.5338 5.5338 5.9121 5.9121 6.5735 6.5735 7.1775 7.1775 7.7941 7.7941 8.4303 8.4303 9.1218 9.1218 12.2816 12.2816 k = 0.1207 0.0676 0.6131 ( 1635 PWs) bands (ev): -3.8118 -3.8118 -3.6258 -3.6258 0.5515 0.5515 4.8863 4.8863 5.1535 5.1535 5.5435 5.5435 5.8560 5.8560 6.4875 6.4875 7.1702 7.1702 7.8906 7.8906 8.5605 8.5605 9.3230 9.3230 12.3875 12.3875 k = 0.1341 0.0751 0.6131 ( 1629 PWs) bands (ev): -3.7892 -3.7892 -3.6072 -3.6072 0.4593 0.4593 4.8711 4.8711 5.0439 5.0439 5.5616 5.5616 5.8087 5.8087 6.4039 6.4039 7.1655 7.1655 7.9934 7.9934 8.6932 8.6932 9.5285 9.5285 12.4690 12.4690 k = 0.1476 0.0826 0.6131 ( 1627 PWs) bands (ev): -3.7644 -3.7644 -3.5868 -3.5868 0.3626 0.3626 4.7675 4.7675 5.0130 5.0130 5.5709 5.5709 5.7795 5.7795 6.3228 6.3228 7.1663 7.1663 8.1012 8.1012 8.8284 8.8284 9.7367 9.7367 12.5428 12.5428 k = 0.1610 0.0901 0.6131 ( 1625 PWs) bands (ev): -3.7372 -3.7372 -3.5646 -3.5646 0.2623 0.2623 4.6221 4.6221 5.0168 5.0168 5.5576 5.5576 5.7773 5.7773 6.2445 6.2445 7.1762 7.1762 8.2131 8.2131 8.9657 8.9657 9.9463 9.9463 12.6211 12.6211 k = 0.1744 0.0977 0.6131 ( 1626 PWs) bands (ev): -3.7079 -3.7079 -3.5408 -3.5408 0.1590 0.1590 4.4688 4.4688 5.0239 5.0239 5.5234 5.5234 5.7961 5.7961 6.1692 6.1692 7.1981 7.1981 8.3283 8.3283 9.1051 9.1051 10.1562 10.1562 12.7051 12.7051 k = 0.1878 0.1052 0.6131 ( 1624 PWs) bands (ev): -3.6764 -3.6764 -3.5154 -3.5154 0.0533 0.0533 4.3147 4.3147 5.0287 5.0287 5.4789 5.4789 5.8213 5.8213 6.0972 6.0972 7.2352 7.2352 8.4464 8.4464 9.2463 9.2463 10.3650 10.3650 12.7949 12.7949 k = 0.2012 0.1127 0.6131 ( 1625 PWs) bands (ev): -3.6427 -3.6427 -3.4883 -3.4883 -0.0541 -0.0541 4.1622 4.1622 5.0308 5.0308 5.4310 5.4310 5.8423 5.8423 6.0292 6.0292 7.2892 7.2892 8.5668 8.5668 9.3893 9.3893 10.5715 10.5715 12.8905 12.8905 k = 0.2146 0.1202 0.6131 ( 1622 PWs) bands (ev): -3.6071 -3.6071 -3.4597 -3.4597 -0.1629 -0.1629 4.0123 4.0123 5.0304 5.0304 5.3824 5.3824 5.8526 5.8526 5.9675 5.9675 7.3614 7.3614 8.6889 8.6889 9.5337 9.5337 10.7745 10.7745 12.9918 12.9918 k = 0.2280 0.1277 0.6131 ( 1623 PWs) bands (ev): -3.5696 -3.5696 -3.4295 -3.4295 -0.2727 -0.2727 3.8657 3.8657 5.0281 5.0281 5.3347 5.3347 5.8429 5.8429 5.9194 5.9194 7.4512 7.4512 8.8125 8.8125 9.6794 9.6794 10.9724 10.9724 13.0986 13.0986 k = 0.2415 0.1352 0.6131 ( 1629 PWs) bands (ev): -3.5303 -3.5303 -3.3978 -3.3978 -0.3829 -0.3829 3.7229 3.7229 5.0242 5.0242 5.2884 5.2884 5.8055 5.8055 5.8931 5.8931 7.5575 7.5575 8.9370 8.9370 9.8262 9.8262 11.1635 11.1635 13.2109 13.2109 k = 0.2549 0.1427 0.6131 ( 1629 PWs) bands (ev): -3.4896 -3.4896 -3.3644 -3.3644 -0.4934 -0.4934 3.5843 3.5843 5.0194 5.0194 5.2439 5.2439 5.7547 5.7547 5.8752 5.8752 7.6784 7.6784 9.0619 9.0619 9.9737 9.9737 11.3460 11.3460 13.3285 13.3285 k = 0.2683 0.1502 0.6131 ( 1635 PWs) bands (ev): -3.4478 -3.4478 -3.3292 -3.3292 -0.6038 -0.6038 3.4501 3.4501 5.0138 5.0138 5.2015 5.2015 5.7022 5.7022 5.8557 5.8557 7.8120 7.8120 9.1870 9.1870 10.1217 10.1217 11.5176 11.5176 13.4513 13.4513 k = 0.2817 0.1578 0.6131 ( 1634 PWs) bands (ev): -3.4054 -3.4054 -3.2919 -3.2919 -0.7140 -0.7140 3.3208 3.3208 5.0077 5.0077 5.1614 5.1614 5.6511 5.6511 5.8328 5.8328 7.9563 7.9563 9.3115 9.3115 10.2698 10.2698 11.6759 11.6759 13.5791 13.5791 k = 0.2951 0.1653 0.6131 ( 1636 PWs) bands (ev): -3.3629 -3.3629 -3.2520 -3.2520 -0.8236 -0.8236 3.1965 3.1965 5.0014 5.0014 5.1236 5.1236 5.6025 5.6025 5.8072 5.8072 8.1095 8.1095 9.4351 9.4351 10.4175 10.4175 11.8182 11.8182 13.7119 13.7119 k = 0.3085 0.1728 0.6131 ( 1634 PWs) bands (ev): -3.3212 -3.3212 -3.2092 -3.2092 -0.9324 -0.9324 3.0776 3.0776 4.9947 4.9947 5.0885 5.0885 5.5567 5.5567 5.7797 5.7797 8.2701 8.2701 9.5570 9.5570 10.5644 10.5644 11.9418 11.9418 13.8496 13.8496 k = 0.3219 0.1803 0.6131 ( 1634 PWs) bands (ev): -3.2809 -3.2809 -3.1629 -3.1629 -1.0404 -1.0404 2.9644 2.9644 4.9873 4.9873 5.0566 5.0566 5.5140 5.5140 5.7512 5.7512 8.4370 8.4370 9.6767 9.6767 10.7098 10.7098 12.0439 12.0439 13.9919 13.9919 k = 0.3354 0.1878 0.6131 ( 1632 PWs) bands (ev): -3.2424 -3.2424 -3.1130 -3.1130 -1.1472 -1.1472 2.8572 2.8572 4.9781 4.9781 5.0291 5.0291 5.4744 5.4744 5.7223 5.7223 8.6089 8.6089 9.7934 9.7934 10.8531 10.8531 12.1219 12.1219 14.1389 14.1389 k = 0.3488 0.1953 0.6131 ( 1629 PWs) bands (ev): -3.2061 -3.2061 -3.0595 -3.0595 -1.2527 -1.2527 2.7562 2.7562 4.9647 4.9647 5.0085 5.0085 5.4382 5.4382 5.6939 5.6939 8.7850 8.7850 9.9063 9.9063 10.9933 10.9933 12.1737 12.1737 14.2904 14.2904 k = 0.3622 0.2028 0.6131 ( 1633 PWs) bands (ev): -3.1718 -3.1718 -3.0028 -3.0028 -1.3568 -1.3568 2.6617 2.6617 4.9459 4.9459 4.9962 4.9962 5.4053 5.4053 5.6663 5.6663 8.9643 8.9643 10.0145 10.0145 11.1296 11.1296 12.1983 12.1983 14.4462 14.4462 k = 0.3756 0.2103 0.6131 ( 1633 PWs) bands (ev): -3.1397 -3.1397 -2.9432 -2.9432 -1.4592 -1.4592 2.5741 2.5741 4.9243 4.9243 4.9895 4.9895 5.3760 5.3760 5.6400 5.6400 9.1462 9.1462 10.1171 10.1171 11.2605 11.2605 12.1954 12.1954 14.6063 14.6063 k = 0.3890 0.2179 0.6131 ( 1634 PWs) bands (ev): -3.1096 -3.1096 -2.8811 -2.8811 -1.5596 -1.5596 2.4936 2.4936 4.9025 4.9025 4.9858 4.9858 5.3501 5.3501 5.6155 5.6155 9.3296 9.3296 10.2130 10.2130 11.3848 11.3848 12.1657 12.1657 14.7706 14.7706 k = 0.4024 0.2254 0.6131 ( 1636 PWs) bands (ev): -3.0818 -3.0818 -2.8170 -2.8170 -1.6579 -1.6579 2.4205 2.4205 4.8818 4.8818 4.9840 4.9840 5.3278 5.3278 5.5929 5.5929 9.5139 9.5139 10.3011 10.3011 11.5006 11.5006 12.1112 12.1112 14.9389 14.9389 k = 0.4158 0.2329 0.6131 ( 1637 PWs) bands (ev): -3.0562 -3.0562 -2.7514 -2.7514 -1.7536 -1.7536 2.3552 2.3552 4.8625 4.8625 4.9835 4.9835 5.3092 5.3092 5.5727 5.5727 9.6978 9.6978 10.3805 10.3805 11.6060 11.6060 12.0345 12.0345 15.1111 15.1111 k = 0.4293 0.2404 0.6131 ( 1641 PWs) bands (ev): -3.0331 -3.0331 -2.6850 -2.6850 -1.8459 -1.8459 2.2978 2.2978 4.8447 4.8447 4.9844 4.9844 5.2942 5.2942 5.5550 5.5550 9.8800 9.8800 10.4503 10.4503 11.6982 11.6982 11.9394 11.9394 15.2870 15.2870 k = 0.4427 0.2479 0.6131 ( 1643 PWs) bands (ev): -3.0126 -3.0126 -2.6191 -2.6191 -1.9337 -1.9337 2.2486 2.2486 4.8286 4.8286 4.9865 4.9865 5.2830 5.2830 5.5400 5.5400 10.0581 10.0581 10.5101 10.5101 11.7664 11.7664 11.8379 11.8379 15.4659 15.4659 k = 0.4561 0.2554 0.6131 ( 1643 PWs) bands (ev): -2.9949 -2.9949 -2.5563 -2.5563 -2.0145 -2.0145 2.2079 2.2079 4.8141 4.8141 4.9898 4.9898 5.2755 5.2755 5.5278 5.5278 10.2277 10.2277 10.5612 10.5612 11.6940 11.6940 11.8488 11.8488 15.6462 15.6462 k = 0.4695 0.2629 0.6131 ( 1649 PWs) bands (ev): -2.9800 -2.9800 -2.5019 -2.5019 -2.0827 -2.0827 2.1758 2.1758 4.8012 4.8012 4.9943 4.9943 5.2718 5.2718 5.5186 5.5186 10.3777 10.3777 10.6097 10.6097 11.5671 11.5671 11.8895 11.8895 15.8149 15.8149 k = 0.4829 0.2704 0.6131 ( 1650 PWs) bands (ev): -2.9683 -2.9683 -2.4682 -2.4682 -2.1264 -2.1264 2.1525 2.1525 4.7900 4.7900 5.0000 5.0000 5.2718 5.2718 5.5125 5.5125 10.4813 10.4813 10.6736 10.6736 11.4418 11.4418 11.9120 11.9120 15.8700 15.8700 k = 0.5000 0.2800-0.0189 ( 1628 PWs) bands (ev): -4.0204 -4.0204 -3.5362 -3.5362 -1.0787 -1.0787 2.8291 2.8291 5.9860 5.9860 6.2817 6.2817 6.7004 6.7004 9.2774 9.2774 9.4863 9.4863 9.8814 9.8814 10.0973 10.0973 11.5818 11.5818 12.4326 12.4326 k = 0.5075 0.2667-0.0189 ( 1630 PWs) bands (ev): -4.0191 -4.0191 -3.5350 -3.5350 -1.0858 -1.0858 2.8380 2.8380 5.9872 5.9872 6.2813 6.2813 6.6989 6.6989 9.2441 9.2441 9.4326 9.4326 9.9359 9.9359 10.1334 10.1334 11.5844 11.5844 12.4328 12.4328 k = 0.5149 0.2534-0.0189 ( 1632 PWs) bands (ev): -4.0151 -4.0151 -3.5313 -3.5313 -1.1071 -1.1071 2.8644 2.8644 5.9906 5.9906 6.2802 6.2802 6.6945 6.6945 9.1585 9.1585 9.3159 9.3159 10.0552 10.0552 10.2273 10.2273 11.5921 11.5921 12.4333 12.4333 k = 0.5224 0.2401-0.0189 ( 1638 PWs) bands (ev): -4.0085 -4.0085 -3.5252 -3.5252 -1.1418 -1.1418 2.9079 2.9079 5.9962 5.9962 6.2783 6.2783 6.6870 6.6870 9.0442 9.0442 9.1787 9.1787 10.1976 10.1976 10.3545 10.3545 11.6051 11.6051 12.4341 12.4341 k = 0.5298 0.2268-0.0189 ( 1634 PWs) bands (ev): -3.9992 -3.9992 -3.5167 -3.5167 -1.1891 -1.1891 2.9673 2.9673 6.0036 6.0036 6.2760 6.2760 6.6762 6.6762 8.9169 8.9169 9.0351 9.0351 10.3496 10.3496 10.4988 10.4988 11.6233 11.6233 12.4353 12.4353 k = 0.5373 0.2134-0.0189 ( 1634 PWs) bands (ev): -3.9873 -3.9873 -3.5058 -3.5058 -1.2478 -1.2478 3.0417 3.0417 6.0125 6.0125 6.2734 6.2734 6.6618 6.6618 8.7848 8.7848 8.8901 8.8901 10.5060 10.5060 10.6516 10.6516 11.6467 11.6467 12.4368 12.4368 k = 0.5447 0.2001-0.0189 ( 1638 PWs) bands (ev): -3.9727 -3.9727 -3.4925 -3.4925 -1.3167 -1.3167 3.1295 3.1295 6.0221 6.0221 6.2709 6.2709 6.6435 6.6435 8.6522 8.6522 8.7465 8.7465 10.6644 10.6644 10.8085 10.8085 11.6754 11.6754 12.4385 12.4385 k = 0.5522 0.1868-0.0189 ( 1640 PWs) bands (ev): -3.9556 -3.9556 -3.4768 -3.4768 -1.3943 -1.3943 3.2296 3.2296 6.0314 6.0314 6.2695 6.2695 6.6207 6.6207 8.5212 8.5212 8.6059 8.6059 10.8231 10.8231 10.9668 10.9668 11.7095 11.7095 12.4405 12.4405 k = 0.5597 0.1735-0.0189 ( 1646 PWs) bands (ev): -3.9358 -3.9358 -3.4588 -3.4588 -1.4794 -1.4794 3.3405 3.3405 6.0390 6.0390 6.2703 6.2703 6.5930 6.5930 8.3931 8.3931 8.4700 8.4700 10.9808 10.9808 11.1246 11.1246 11.7489 11.7489 12.4428 12.4428 k = 0.5671 0.1602-0.0189 ( 1646 PWs) bands (ev): -3.9133 -3.9133 -3.4385 -3.4385 -1.5707 -1.5707 3.4610 3.4610 6.0427 6.0427 6.2749 6.2749 6.5598 6.5598 8.2684 8.2684 8.3404 8.3404 11.1361 11.1361 11.2805 11.2805 11.7939 11.7939 12.4452 12.4452 k = 0.5746 0.1469-0.0189 ( 1644 PWs) bands (ev): -3.8883 -3.8883 -3.4161 -3.4161 -1.6670 -1.6670 3.5899 3.5899 6.0405 6.0405 6.2850 6.2850 6.5206 6.5206 8.1469 8.1469 8.2189 8.2189 11.2880 11.2880 11.4329 11.4329 11.8445 11.8445 12.4478 12.4478 k = 0.5820 0.1335-0.0189 ( 1642 PWs) bands (ev): -3.8607 -3.8607 -3.3915 -3.3915 -1.7674 -1.7674 3.7260 3.7260 6.0309 6.0309 6.3018 6.3018 6.4748 6.4748 8.0287 8.0287 8.1073 8.1073 11.4351 11.4351 11.5804 11.5804 11.9008 11.9008 12.4506 12.4506 k = 0.5895 0.1202-0.0189 ( 1646 PWs) bands (ev): -3.8305 -3.8305 -3.3649 -3.3649 -1.8707 -1.8707 3.8685 3.8685 6.0130 6.0130 6.3253 6.3253 6.4223 6.4223 7.9142 7.9142 8.0061 8.0061 11.5759 11.5759 11.7215 11.7215 11.9628 11.9628 12.4534 12.4534 k = 0.5969 0.1069-0.0189 ( 1648 PWs) bands (ev): -3.7978 -3.7978 -3.3365 -3.3365 -1.9762 -1.9762 4.0165 4.0165 5.9870 5.9870 6.3523 6.3523 6.3657 6.3657 7.8044 7.8044 7.9152 7.9152 11.7093 11.7093 11.8546 11.8546 12.0306 12.0306 12.4564 12.4564 k = 0.6044 0.0936-0.0189 ( 1648 PWs) bands (ev): -3.7625 -3.7625 -3.3065 -3.3065 -2.0828 -2.0828 4.1691 4.1691 5.9531 5.9531 6.2951 6.2951 6.3921 6.3921 7.7003 7.7003 7.8342 7.8342 11.8338 11.8338 11.9777 11.9777 12.1037 12.1037 12.4596 12.4596 k = 0.6119 0.0803-0.0189 ( 1644 PWs) bands (ev): -3.7246 -3.7246 -3.2753 -3.2753 -2.1897 -2.1897 4.3257 4.3257 5.9116 5.9116 6.2220 6.2220 6.4329 6.4329 7.6028 7.6028 7.7624 7.7624 11.9485 11.9485 12.0889 12.0889 12.1813 12.1813 12.4631 12.4631 k = 0.6193 0.0670-0.0189 ( 1640 PWs) bands (ev): -3.6843 -3.6843 -3.2434 -3.2434 -2.2959 -2.2959 4.4856 4.4856 5.8628 5.8628 6.1428 6.1428 6.4784 6.4784 7.5125 7.5125 7.6989 7.6989 12.0526 12.0526 12.1865 12.1865 12.2613 12.2613 12.4675 12.4675 k = 0.6268 0.0537-0.0189 ( 1640 PWs) bands (ev): -3.6415 -3.6415 -3.2117 -3.2117 -2.4000 -2.4000 4.6481 4.6481 5.8071 5.8071 6.0583 6.0583 6.5281 6.5281 7.4295 7.4295 7.6429 7.6429 12.1450 12.1450 12.2687 12.2687 12.3407 12.3407 12.4747 12.4747 k = 0.6342 0.0403-0.0189 ( 1636 PWs) bands (ev): -3.5962 -3.5962 -3.1820 -3.1820 -2.5000 -2.5000 4.8126 4.8126 5.7449 5.7449 5.9696 5.9696 6.5818 6.5818 7.3540 7.3540 7.5935 7.5935 12.2239 12.2239 12.3332 12.3332 12.4110 12.4110 12.4936 12.4936 k = 0.6417 0.0270-0.0189 ( 1634 PWs) bands (ev): -3.5486 -3.5486 -3.1572 -3.1572 -2.5925 -2.5925 4.9785 4.9785 5.6766 5.6766 5.8779 5.8779 6.6390 6.6390 7.2856 7.2856 7.5496 7.5496 12.2864 12.2864 12.3781 12.3781 12.4474 12.4474 12.5516 12.5516 k = 0.6491 0.0137-0.0189 ( 1640 PWs) bands (ev): -3.4985 -3.4985 -3.1432 -3.1432 -2.6716 -2.6716 5.1444 5.1444 5.6031 5.6031 5.7847 5.7847 6.6996 6.6996 7.2241 7.2241 7.5104 7.5104 12.3298 12.3298 12.4033 12.4033 12.4587 12.4587 12.6414 12.6414 k = 0.6566 0.0004-0.0189 ( 1640 PWs) bands (ev): -3.4460 -3.4460 -3.1489 -3.1489 -2.7281 -2.7281 5.3077 5.3077 5.5251 5.5251 5.6931 5.6931 6.7632 6.7632 7.1692 7.1692 7.4751 7.4751 12.3535 12.3535 12.4114 12.4114 12.4630 12.4630 12.7446 12.7446 k = 0.6641-0.0129-0.0189 ( 1640 PWs) bands (ev): -3.3913 -3.3913 -3.1827 -3.1827 -2.7533 -2.7533 5.4386 5.4386 5.4553 5.4553 5.6212 5.6212 6.8288 6.8288 7.1211 7.1211 7.4430 7.4430 12.3574 12.3574 12.4056 12.4056 12.4642 12.4642 12.8564 12.8565 k = 0.6715-0.0262-0.0189 ( 1638 PWs) bands (ev): -3.3342 -3.3342 -3.2435 -3.2435 -2.7482 -2.7482 5.3576 5.3576 5.4557 5.4557 5.6875 5.6875 6.8935 6.8935 7.0817 7.0817 7.4137 7.4137 12.3420 12.3420 12.3897 12.3897 12.4638 12.4638 12.9741 12.9741 k = 0.3285-0.5866 0.0000 ( 1638 PWs) bands (ev): -3.3342 -3.3342 -3.2435 -3.2435 -2.7482 -2.7482 5.3576 5.3576 5.4557 5.4557 5.6875 5.6875 6.8935 6.8935 7.0817 7.0817 7.4137 7.4137 12.3420 12.3420 12.3897 12.3897 12.4638 12.4638 12.9741 12.9741 k = 0.3210-0.5732 0.0000 ( 1638 PWs) bands (ev): -3.3225 -3.3225 -3.2747 -3.2747 -2.7219 -2.7219 5.2705 5.2705 5.3709 5.3709 5.8425 5.8425 6.9444 6.9444 7.0632 7.0632 7.3870 7.3870 12.3087 12.3087 12.3657 12.3657 12.4625 12.4625 13.0691 13.0691 k = 0.3136-0.5599 0.0000 ( 1638 PWs) bands (ev): -3.4111 -3.4111 -3.2132 -3.2132 -2.6823 -2.6823 5.1819 5.1819 5.2768 5.2768 6.0064 6.0064 6.9501 6.9501 7.0953 7.0953 7.3634 7.3634 12.2605 12.2605 12.3334 12.3334 12.4603 12.4603 13.0470 13.0470 k = 0.3061-0.5466 0.0000 ( 1638 PWs) bands (ev): -3.5044 -3.5044 -3.1495 -3.1495 -2.6347 -2.6347 5.0926 5.0926 5.1815 5.1815 6.1707 6.1707 6.9253 6.9253 7.1598 7.1598 7.3458 7.3458 12.1997 12.1997 12.2913 12.2913 12.4575 12.4575 13.0087 13.0087 k = 0.2986-0.5332 0.0000 ( 1634 PWs) bands (ev): -3.5996 -3.5996 -3.0836 -3.0836 -2.5814 -2.5814 5.0032 5.0032 5.0869 5.0869 6.3332 6.3332 6.8941 6.8941 7.2202 7.2202 7.3465 7.3465 12.1272 12.1272 12.2381 12.2381 12.4539 12.4539 12.9700 12.9700 k = 0.2912-0.5199 0.0000 ( 1630 PWs) bands (ev): -3.6953 -3.6953 -3.0158 -3.0158 -2.5242 -2.5242 4.9143 4.9143 4.9938 4.9938 6.4923 6.4923 6.8619 6.8619 7.2425 7.2425 7.3939 7.3939 12.0432 12.0432 12.1722 12.1722 12.4497 12.4497 12.9344 12.9344 k = 0.2837-0.5066 0.0000 ( 1634 PWs) bands (ev): -3.7906 -3.7906 -2.9459 -2.9459 -2.4638 -2.4638 4.8263 4.8263 4.9026 4.9026 6.6457 6.6457 6.8296 6.8296 7.2364 7.2364 7.4788 7.4788 11.9475 11.9475 12.0923 12.0923 12.4448 12.4448 12.9044 12.9044 k = 0.2762-0.4932 0.0000 ( 1638 PWs) bands (ev): -3.8850 -3.8850 -2.8742 -2.8742 -2.4008 -2.4008 4.7397 4.7397 4.8136 4.8136 6.7835 6.7835 6.8038 6.8038 7.2267 7.2267 7.5788 7.5788 11.8400 11.8400 11.9977 11.9977 12.4393 12.4393 12.8821 12.8821 k = 0.2688-0.4799 0.0000 ( 1636 PWs) bands (ev): -3.9779 -3.9779 -2.8007 -2.8007 -2.3356 -2.3356 4.6547 4.6547 4.7274 4.7274 6.7636 6.7636 6.9171 6.9171 7.2283 7.2283 7.6879 7.6879 11.7209 11.7209 11.8884 11.8884 12.4332 12.4332 12.8689 12.8689 k = 0.2613-0.4666 0.0000 ( 1636 PWs) bands (ev): -4.0693 -4.0693 -2.7254 -2.7254 -2.2685 -2.2685 4.5717 4.5717 4.6441 4.6441 6.7312 6.7312 7.0021 7.0021 7.2643 7.2643 7.8046 7.8046 11.5908 11.5908 11.7654 11.7654 12.4264 12.4264 12.8650 12.8650 k = 0.2538-0.4533 0.0000 ( 1634 PWs) bands (ev): -4.1589 -4.1589 -2.6484 -2.6484 -2.1997 -2.1997 4.4909 4.4909 4.5640 4.5640 6.6983 6.6983 7.0311 7.0311 7.3504 7.3504 7.9284 7.9284 11.4506 11.4506 11.6301 11.6301 12.4191 12.4191 12.8704 12.8704 k = 0.2464-0.4399 0.0000 ( 1636 PWs) bands (ev): -4.2465 -4.2465 -2.5700 -2.5700 -2.1296 -2.1296 4.4126 4.4126 4.4874 4.4874 6.6648 6.6648 7.0261 7.0261 7.4650 7.4650 8.0586 8.0586 11.3014 11.3014 11.4840 11.4840 12.4113 12.4113 12.8845 12.8845 k = 0.2389-0.4266 0.0000 ( 1640 PWs) bands (ev): -4.3320 -4.3320 -2.4901 -2.4901 -2.0582 -2.0582 4.3369 4.3369 4.4146 4.4146 6.6308 6.6308 7.0073 7.0073 7.5879 7.5879 8.1947 8.1947 11.1444 11.1444 11.3286 11.3286 12.4031 12.4031 12.9069 12.9069 k = 0.2314-0.4133 0.0000 ( 1640 PWs) bands (ev): -4.4154 -4.4154 -2.4089 -2.4089 -1.9858 -1.9858 4.2640 4.2640 4.3458 4.3458 6.5960 6.5960 6.9824 6.9824 7.7121 7.7121 8.3361 8.3361 10.9809 10.9809 11.1654 11.1654 12.3946 12.3946 12.9369 12.9369 k = 0.2240-0.3999 0.0000 ( 1646 PWs) bands (ev): -4.4966 -4.4966 -2.3266 -2.3266 -1.9126 -1.9126 4.1942 4.1942 4.2812 4.2812 6.5604 6.5604 6.9545 6.9545 7.8352 7.8352 8.4816 8.4816 10.8119 10.8119 10.9958 10.9958 12.3859 12.3859 12.9740 12.9740 k = 0.2165-0.3866 0.0000 ( 1644 PWs) bands (ev): -4.5754 -4.5754 -2.2432 -2.2432 -1.8388 -1.8388 4.1276 4.1276 4.2210 4.2210 6.5239 6.5239 6.9245 6.9245 7.9567 7.9567 8.6306 8.6306 10.6387 10.6387 10.8209 10.8209 12.3771 12.3771 13.0176 13.0176 k = 0.2090-0.3733 0.0000 ( 1644 PWs) bands (ev): -4.6519 -4.6519 -2.1589 -2.1589 -1.7645 -1.7645 4.0645 4.0645 4.1655 4.1655 6.4865 6.4865 6.8932 6.8932 8.0767 8.0767 8.7820 8.7820 10.4623 10.4623 10.6419 10.6419 12.3683 12.3683 13.0669 13.0669 k = 0.2016-0.3599 0.0000 ( 1644 PWs) bands (ev): -4.7260 -4.7260 -2.0740 -2.0740 -1.6901 -1.6901 4.0049 4.0049 4.1148 4.1148 6.4480 6.4480 6.8609 6.8609 8.1954 8.1954 8.9349 8.9349 10.2838 10.2838 10.4599 10.4599 12.3598 12.3598 13.1203 13.1203 k = 0.1941-0.3466 0.0000 ( 1642 PWs) bands (ev): -4.7976 -4.7976 -1.9885 -1.9885 -1.6157 -1.6157 3.9492 3.9492 4.0691 4.0691 6.4084 6.4084 6.8277 6.8277 8.3127 8.3127 9.0884 9.0884 10.1042 10.1042 10.2760 10.2760 12.3516 12.3516 13.1763 13.1763 k = 0.1866-0.3333 0.0000 ( 1640 PWs) bands (ev): -4.8667 -4.8667 -1.9027 -1.9027 -1.5416 -1.5416 3.8976 3.8976 4.0285 4.0285 6.3675 6.3675 6.7940 6.7940 8.4287 8.4287 9.2411 9.2411 9.9245 9.9245 10.0918 10.0918 12.3440 12.3440 13.2354 13.2354 k = 0.1792-0.3199 0.0000 ( 1640 PWs) bands (ev): -4.9333 -4.9333 -1.8169 -1.8169 -1.4679 -1.4679 3.8501 3.8501 3.9934 3.9934 6.3253 6.3253 6.7596 6.7596 8.5432 8.5432 9.3891 9.3891 9.7463 9.7463 9.9110 9.9110 12.3371 12.3371 13.2985 13.2985 k = 0.1717-0.3066 0.0000 ( 1642 PWs) bands (ev): -4.9973 -4.9973 -1.7311 -1.7311 -1.3950 -1.3950 3.8071 3.8071 3.9638 3.9638 6.2816 6.2816 6.7248 6.7248 8.6555 8.6555 9.5052 9.5052 9.5778 9.5778 9.7542 9.7542 12.3310 12.3310 13.3660 13.3660 k = 0.1642-0.2933 0.0000 ( 1640 PWs) bands (ev): -5.0588 -5.0588 -1.6457 -1.6457 -1.3231 -1.3231 3.7687 3.7687 3.9401 3.9401 6.2363 6.2363 6.6894 6.6894 8.7637 8.7637 9.3911 9.3911 9.4795 9.4795 9.7623 9.7623 12.3261 12.3261 13.4378 13.4378 k = 0.1568-0.2800 0.0000 ( 1642 PWs) bands (ev): -5.1176 -5.1176 -1.5610 -1.5610 -1.2524 -1.2524 3.7351 3.7351 3.9222 3.9222 6.1892 6.1892 6.6535 6.6535 8.8606 8.8606 9.2324 9.2324 9.3139 9.3139 9.8952 9.8952 12.3225 12.3225 13.5139 13.5139 k = 0.1493-0.2666 0.0000 ( 1642 PWs) bands (ev): -5.1738 -5.1738 -1.4771 -1.4771 -1.1833 -1.1833 3.7066 3.7066 3.9105 3.9105 6.1401 6.1401 6.6170 6.6170 8.9045 8.9045 9.1113 9.1113 9.1514 9.1514 10.0428 10.0428 12.3205 12.3205 13.5938 13.5938 k = 0.1418-0.2533 0.0000 ( 1642 PWs) bands (ev): -5.2274 -5.2274 -1.3945 -1.3945 -1.1160 -1.1160 3.6834 3.6834 3.9051 3.9051 6.0887 6.0887 6.5798 6.5798 8.8127 8.8127 8.9496 8.9496 9.1664 9.1664 10.1923 10.1923 12.3203 12.3203 13.6772 13.6772 k = 0.1344-0.2400 0.0000 ( 1636 PWs) bands (ev): -5.2783 -5.2783 -1.3135 -1.3135 -1.0507 -1.0507 3.6656 3.6656 3.9062 3.9062 6.0348 6.0348 6.5416 6.5416 8.6643 8.6643 8.7745 8.7745 9.2560 9.2560 10.3412 10.3412 12.3222 12.3222 13.7636 13.7636 k = 0.1269-0.2266 0.0000 ( 1634 PWs) bands (ev): -5.3266 -5.3266 -1.2343 -1.2343 -0.9877 -0.9877 3.6534 3.6534 3.9138 3.9138 5.9781 5.9781 6.5022 6.5022 8.5077 8.5077 8.6039 8.6039 9.3558 9.3558 10.4886 10.4886 12.3263 12.3263 13.8525 13.8525 k = 0.1195-0.2133 0.0000 ( 1630 PWs) bands (ev): -5.3721 -5.3721 -1.1573 -1.1573 -0.9273 -0.9273 3.6471 3.6471 3.9281 3.9281 5.9184 5.9184 6.4613 6.4613 8.3503 8.3503 8.4406 8.4406 9.4567 9.4567 10.6335 10.6335 12.3331 12.3331 13.9433 13.9433 k = 0.1120-0.2000 0.0000 ( 1632 PWs) bands (ev): -5.4149 -5.4149 -1.0828 -1.0828 -0.8696 -0.8696 3.6469 3.6469 3.9492 3.9492 5.8553 5.8553 6.4183 6.4183 8.1940 8.1940 8.2871 8.2871 9.5560 9.5560 10.7755 10.7755 12.3427 12.3427 14.0353 14.0354 k = 0.1045-0.1866 0.0000 ( 1636 PWs) bands (ev): -5.4551 -5.4551 -1.0113 -1.0113 -0.8150 -0.8150 3.6528 3.6528 3.9769 3.9769 5.7888 5.7888 6.3725 6.3725 8.0398 8.0398 8.1446 8.1446 9.6525 9.6525 10.9138 10.9138 12.3554 12.3554 14.1278 14.1278 k = 0.0971-0.1733 0.0000 ( 1640 PWs) bands (ev): -5.4925 -5.4925 -0.9429 -0.9429 -0.7636 -0.7636 3.6650 3.6650 4.0114 4.0114 5.7187 5.7187 6.3234 6.3234 7.8900 7.8900 8.0131 8.0131 9.7453 9.7453 11.0478 11.0478 12.3713 12.3713 14.2197 14.2197 k = 0.0896-0.1600 0.0000 ( 1642 PWs) bands (ev): -5.5271 -5.5271 -0.8782 -0.8782 -0.7155 -0.7155 3.6835 3.6835 4.0524 4.0524 5.6449 5.6449 6.2699 6.2699 7.7468 7.7468 7.8926 7.8926 9.8337 9.8337 11.1768 11.1768 12.3906 12.3906 14.3099 14.3099 k = 0.0821-0.1466 0.0000 ( 1644 PWs) bands (ev): -5.5591 -5.5591 -0.8173 -0.8173 -0.6710 -0.6710 3.7086 3.7086 4.0998 4.0998 5.5678 5.5678 6.2112 6.2112 7.6122 7.6122 7.7827 7.7827 9.9171 9.9171 11.2997 11.2997 12.4135 12.4135 14.3973 14.3973 k = 0.0747-0.1333 0.0000 ( 1644 PWs) bands (ev): -5.5882 -5.5882 -0.7607 -0.7607 -0.6301 -0.6301 3.7400 3.7400 4.1530 4.1530 5.4877 5.4877 6.1462 6.1462 7.4882 7.4882 7.6834 7.6834 9.9948 9.9948 11.4159 11.4159 12.4397 12.4397 14.4804 14.4804 k = 0.0672-0.1200 0.0000 ( 1648 PWs) bands (ev): -5.6146 -5.6146 -0.7086 -0.7086 -0.5930 -0.5930 3.7778 3.7778 4.2116 4.2116 5.4056 5.4056 6.0741 6.0741 7.3762 7.3762 7.5947 7.5947 10.0664 10.0664 11.5242 11.5242 12.4690 12.4690 14.5578 14.5578 k = 0.0597-0.1066 0.0000 ( 1650 PWs) bands (ev): -5.6383 -5.6383 -0.6613 -0.6613 -0.5597 -0.5597 3.8217 3.8217 4.2744 4.2744 5.3226 5.3226 5.9946 5.9946 7.2775 7.2775 7.5164 7.5164 10.1315 10.1315 11.6237 11.6237 12.5009 12.5009 14.6283 14.6283 k = 0.0523-0.0933 0.0000 ( 1650 PWs) bands (ev): -5.6592 -5.6592 -0.6190 -0.6190 -0.5302 -0.5302 3.8714 3.8714 4.3399 4.3399 5.2409 5.2409 5.9076 5.9076 7.1924 7.1924 7.4483 7.4483 10.1895 10.1895 11.7135 11.7135 12.5345 12.5345 14.6907 14.6907 k = 0.0448-0.0800 0.0000 ( 1646 PWs) bands (ev): -5.6773 -5.6773 -0.5820 -0.5820 -0.5047 -0.5047 3.9264 3.9264 4.4052 4.4052 5.1638 5.1638 5.8139 5.8139 7.1210 7.1210 7.3902 7.3902 10.2401 10.2401 11.7927 11.7927 12.5688 12.5688 14.7443 14.7443 k = 0.0373-0.0667 0.0000 ( 1642 PWs) bands (ev): -5.6926 -5.6926 -0.5503 -0.5503 -0.4831 -0.4831 3.9861 3.9861 4.4653 4.4653 5.0972 5.0972 5.7146 5.7146 7.0628 7.0628 7.3417 7.3417 10.2833 10.2833 11.8607 11.8607 12.6022 12.6022 14.7887 14.7887 k = 0.0299-0.0533 0.0000 ( 1645 PWs) bands (ev): -5.7051 -5.7051 -0.5242 -0.5242 -0.4654 -0.4654 4.0492 4.0492 4.5113 4.5113 5.0507 5.0507 5.6115 5.6115 7.0169 7.0169 7.3026 7.3026 10.3187 10.3187 11.9169 11.9169 12.6330 12.6330 14.8242 14.8242 k = 0.0224-0.0400 0.0000 ( 1653 PWs) bands (ev): -5.7149 -5.7149 -0.5038 -0.5038 -0.4517 -0.4517 4.1138 4.1138 4.5318 4.5318 5.0373 5.0373 5.5065 5.5065 6.9825 6.9825 7.2725 7.2725 10.3463 10.3463 11.9609 11.9609 12.6594 12.6594 14.8510 14.8510 k = 0.0149-0.0267 0.0000 ( 1655 PWs) bands (ev): -5.7218 -5.7218 -0.4892 -0.4892 -0.4419 -0.4419 4.1759 4.1759 4.5226 4.5226 5.0640 5.0640 5.4020 5.4020 6.9586 6.9586 7.2513 7.2513 10.3660 10.3660 11.9925 11.9925 12.6797 12.6797 14.8696 14.8696 k = 0.0075-0.0133 0.0000 ( 1653 PWs) bands (ev): -5.7260 -5.7260 -0.4804 -0.4804 -0.4360 -0.4360 4.2270 4.2270 4.4973 4.4973 5.1243 5.1243 5.3007 5.3007 6.9446 6.9446 7.2386 7.2386 10.3779 10.3779 12.0116 12.0116 12.6926 12.6926 14.8806 14.8806 k = 0.0000 0.0000 0.0000 ( 1649 PWs) bands (ev): -5.7274 -5.7274 -0.4774 -0.4774 -0.4341 -0.4341 4.2489 4.2489 4.4828 4.4828 5.2039 5.2039 5.2085 5.2085 6.9399 6.9399 7.2344 7.2344 10.3818 10.3818 12.0179 12.0179 12.6970 12.6970 14.8842 14.8842 k = 0.0000 0.0000 0.0000 ( 1649 PWs) bands (ev): -5.7274 -5.7274 -0.4774 -0.4774 -0.4341 -0.4341 4.2489 4.2489 4.4828 4.4828 5.2039 5.2039 5.2085 5.2085 6.9399 6.9399 7.2344 7.2344 10.3818 10.3818 12.0179 12.0179 12.6970 12.6970 14.8842 14.8842 k = 0.0132-0.0081-0.0002 ( 1651 PWs) bands (ev): -5.7260 -5.7260 -0.4803 -0.4803 -0.4364 -0.4364 4.2298 4.2298 4.4912 4.4912 5.1368 5.1368 5.2922 5.2922 6.9442 6.9442 7.2387 7.2387 10.3781 10.3781 12.0121 12.0121 12.6916 12.6916 14.8740 14.8740 k = 0.0263-0.0161-0.0005 ( 1655 PWs) bands (ev): -5.7217 -5.7217 -0.4886 -0.4886 -0.4434 -0.4434 4.1832 4.1832 4.5028 4.5028 5.0932 5.0932 5.3881 5.3881 6.9570 6.9570 7.2520 7.2520 10.3670 10.3670 11.9947 11.9947 12.6760 12.6760 14.8457 14.8457 k = 0.0395-0.0242-0.0007 ( 1653 PWs) bands (ev): -5.7146 -5.7146 -0.5024 -0.5024 -0.4553 -0.4553 4.1245 4.1245 4.4979 4.4979 5.0838 5.0838 5.4894 5.4894 6.9782 6.9782 7.2747 7.2747 10.3484 10.3484 11.9659 11.9659 12.6507 12.6507 14.8038 14.8038 k = 0.0526-0.0323-0.0010 ( 1653 PWs) bands (ev): -5.7046 -5.7046 -0.5215 -0.5215 -0.4719 -0.4719 4.0618 4.0618 4.4696 4.4696 5.1095 5.1095 5.5931 5.5931 7.0075 7.0075 7.3080 7.3080 10.3223 10.3223 11.9261 11.9261 12.6172 12.6172 14.7530 14.7530 k = 0.0658-0.0403-0.0012 ( 1651 PWs) bands (ev): -5.6918 -5.6918 -0.5461 -0.5461 -0.4931 -0.4931 3.9990 3.9990 4.4236 4.4236 5.1622 5.1622 5.6966 5.6966 7.0442 7.0442 7.3532 7.3532 10.2886 10.2886 11.8761 11.8761 12.5766 12.5766 14.6965 14.6965 k = 0.0789-0.0484-0.0015 ( 1647 PWs) bands (ev): -5.6762 -5.6762 -0.5769 -0.5769 -0.5179 -0.5179 3.9377 3.9377 4.3689 4.3689 5.2319 5.2319 5.7985 5.7985 7.0872 7.0872 7.4123 7.4123 10.2471 10.2471 11.8166 11.8166 12.5303 12.5303 14.6362 14.6362 k = 0.0921-0.0564-0.0017 ( 1646 PWs) bands (ev): -5.6577 -5.6577 -0.6148 -0.6148 -0.5452 -0.5452 3.8784 3.8784 4.3128 4.3128 5.3108 5.3108 5.8976 5.8976 7.1350 7.1350 7.4872 7.4872 10.1979 10.1979 11.7489 11.7489 12.4794 12.4794 14.5727 14.5727 k = 0.1053-0.0645-0.0020 ( 1648 PWs) bands (ev): -5.6363 -5.6363 -0.6603 -0.6603 -0.5742 -0.5742 3.8206 3.8206 4.2604 4.2604 5.3940 5.3940 5.9937 5.9937 7.1862 7.1862 7.5794 7.5794 10.1408 10.1408 11.6743 11.6743 12.4248 12.4248 14.5052 14.5052 k = 0.1184-0.0726-0.0022 ( 1651 PWs) bands (ev): -5.6122 -5.6122 -0.7137 -0.7137 -0.6041 -0.6041 3.7638 3.7638 4.2152 4.2152 5.4780 5.4780 6.0872 6.0872 7.2398 7.2398 7.6895 7.6895 10.0757 10.0757 11.5943 11.5943 12.3673 12.3673 14.4314 14.4314 k = 0.1316-0.0806-0.0025 ( 1645 PWs) bands (ev): -5.5852 -5.5852 -0.7749 -0.7749 -0.6345 -0.6345 3.7071 3.7071 4.1795 4.1795 5.5603 5.5603 6.1792 6.1792 7.2953 7.2953 7.8169 7.8169 10.0026 10.0026 11.5103 11.5103 12.3072 12.3072 14.3472 14.3472 k = 0.1447-0.0887-0.0027 ( 1645 PWs) bands (ev): -5.5554 -5.5554 -0.8434 -0.8434 -0.6654 -0.6654 3.6499 3.6499 4.1550 4.1550 5.6391 5.6391 6.2713 6.2713 7.3526 7.3526 7.9603 7.9603 9.9218 9.9218 11.4237 11.4237 12.2448 12.2448 14.2487 14.2487 k = 0.1579-0.0968-0.0030 ( 1643 PWs) bands (ev): -5.5228 -5.5228 -0.9188 -0.9188 -0.6965 -0.6965 3.5919 3.5919 4.1424 4.1424 5.7130 5.7130 6.3648 6.3648 7.4121 7.4121 8.1178 8.1178 9.8332 9.8332 11.3357 11.3357 12.1804 12.1804 14.1361 14.1361 k = 0.1711-0.1048-0.0032 ( 1642 PWs) bands (ev): -5.4873 -5.4873 -1.0005 -1.0005 -0.7277 -0.7277 3.5334 3.5334 4.1415 4.1415 5.7812 5.7812 6.4610 6.4610 7.4737 7.4737 8.2875 8.2875 9.7375 9.7375 11.2473 11.2473 12.1140 12.1140 14.0137 14.0137 k = 0.1842-0.1129-0.0035 ( 1641 PWs) bands (ev): -5.4491 -5.4491 -1.0881 -1.0881 -0.7588 -0.7588 3.4746 3.4746 4.1519 4.1519 5.8433 5.8433 6.5606 6.5606 7.5378 7.5378 8.4674 8.4674 9.6351 9.6351 11.1593 11.1593 12.0457 12.0457 13.8862 13.8862 k = 0.1974-0.1209-0.0037 ( 1638 PWs) bands (ev): -5.4081 -5.4081 -1.1808 -1.1808 -0.7896 -0.7896 3.4161 3.4161 4.1731 4.1731 5.8996 5.8996 6.6641 6.6641 7.6045 7.6045 8.6552 8.6552 9.5274 9.5274 11.0723 11.0723 11.9757 11.9757 13.7568 13.7568 k = 0.2105-0.1290-0.0040 ( 1636 PWs) bands (ev): -5.3643 -5.3643 -1.2781 -1.2781 -0.8201 -0.8201 3.3583 3.3583 4.2040 4.2040 5.9506 5.9506 6.7713 6.7713 7.6737 7.6737 8.8473 8.8473 9.4169 9.4169 10.9865 10.9865 11.9038 11.9038 13.6278 13.6278 k = 0.2237-0.1371-0.0042 ( 1635 PWs) bands (ev): -5.3178 -5.3178 -1.3795 -1.3795 -0.8500 -0.8500 3.3017 3.3017 4.2441 4.2441 5.9969 5.9969 6.8817 6.8817 7.7457 7.7457 9.0303 9.0303 9.3166 9.3166 10.9021 10.9021 11.8303 11.8303 13.5004 13.5004 k = 0.2368-0.1451-0.0045 ( 1634 PWs) bands (ev): -5.2685 -5.2685 -1.4843 -1.4843 -0.8793 -0.8793 3.2467 3.2467 4.2924 4.2924 6.0391 6.0391 6.9949 6.9949 7.8203 7.8203 9.0961 9.0961 9.3338 9.3338 10.8192 10.8192 11.7551 11.7551 13.3756 13.3756 k = 0.2500-0.1532-0.0047 ( 1636 PWs) bands (ev): -5.2165 -5.2165 -1.5921 -1.5921 -0.9078 -0.9078 3.1935 3.1935 4.3484 4.3484 6.0780 6.0780 7.1102 7.1102 7.8975 7.8975 8.9983 8.9983 9.5150 9.5150 10.7378 10.7378 11.6783 11.6783 13.2541 13.2541 k = 0.2632-0.1613-0.0050 ( 1635 PWs) bands (ev): -5.1618 -5.1618 -1.7022 -1.7022 -0.9354 -0.9354 3.1424 3.1424 4.4115 4.4115 6.1140 6.1140 7.2271 7.2271 7.9773 7.9773 8.8717 8.8717 9.7247 9.7247 10.6579 10.6579 11.5999 11.5999 13.1363 13.1363 k = 0.2763-0.1693-0.0052 ( 1635 PWs) bands (ev): -5.1044 -5.1044 -1.8143 -1.8143 -0.9619 -0.9619 3.0935 3.0935 4.4810 4.4810 6.1476 6.1476 7.3449 7.3449 8.0593 8.0593 8.7380 8.7380 9.9410 9.9410 10.5796 10.5796 11.5199 11.5199 13.0227 13.0227 k = 0.2895-0.1774-0.0055 ( 1638 PWs) bands (ev): -5.0444 -5.0444 -1.9279 -1.9279 -0.9874 -0.9874 3.0471 3.0471 4.5565 4.5565 6.1792 6.1792 7.4631 7.4631 8.1430 8.1430 8.6013 8.6013 10.1585 10.1585 10.5041 10.5041 11.4385 11.4385 12.9135 12.9135 k = 0.3026-0.1855-0.0057 ( 1640 PWs) bands (ev): -4.9816 -4.9816 -2.0425 -2.0425 -1.0117 -1.0117 3.0030 3.0030 4.6376 4.6376 6.2089 6.2089 7.5811 7.5811 8.2253 8.2253 8.4662 8.4662 10.3535 10.3535 10.4529 10.4529 11.3557 11.3557 12.8092 12.8092 k = 0.3158-0.1935-0.0060 ( 1642 PWs) bands (ev): -4.9163 -4.9163 -2.1579 -2.1579 -1.0347 -1.0347 2.9616 2.9616 4.7238 4.7238 6.2370 6.2370 7.6981 7.6981 8.2670 8.2670 8.3728 8.3728 10.3346 10.3346 10.6160 10.6160 11.2717 11.2717 12.7100 12.7100 k = 0.3289-0.2016-0.0062 ( 1640 PWs) bands (ev): -4.8484 -4.8484 -2.2735 -2.2735 -1.0565 -1.0565 2.9229 2.9229 4.8147 4.8147 6.2635 6.2635 7.8129 7.8129 8.1590 8.1590 8.4315 8.4315 10.2621 10.2621 10.8305 10.8305 11.1875 11.1875 12.6161 12.6161 k = 0.3421-0.2096-0.0065 ( 1639 PWs) bands (ev): -4.7780 -4.7780 -2.3892 -2.3892 -1.0768 -1.0768 2.8868 2.8868 4.9101 4.9101 6.2884 6.2884 7.9161 7.9161 8.0308 8.0308 8.5219 8.5219 10.1871 10.1871 11.0281 11.0281 11.1191 11.1191 12.5278 12.5278 k = 0.3553-0.2177-0.0067 ( 1637 PWs) bands (ev): -4.7051 -4.7051 -2.5045 -2.5045 -1.0957 -1.0957 2.8535 2.8535 5.0096 5.0096 6.3119 6.3119 7.8610 7.8610 8.0559 8.0559 8.6174 8.6174 10.1118 10.1118 11.0000 11.0000 11.2715 11.2715 12.4455 12.4455 k = 0.3684-0.2258-0.0070 ( 1640 PWs) bands (ev): -4.6298 -4.6298 -2.6193 -2.6193 -1.1131 -1.1131 2.8230 2.8230 5.1130 5.1130 6.3337 6.3337 7.7215 7.7215 8.1624 8.1624 8.7153 8.7153 10.0366 10.0366 10.9125 10.9125 11.4763 11.4763 12.3694 12.3694 k = 0.3816-0.2338-0.0072 ( 1637 PWs) bands (ev): -4.5521 -4.5521 -2.7331 -2.7331 -1.1289 -1.1289 2.7954 2.7954 5.2200 5.2200 6.3539 6.3539 7.5782 7.5782 8.2703 8.2703 8.8146 8.8146 9.9617 9.9617 10.8215 10.8215 11.6757 11.6757 12.3002 12.3002 k = 0.3947-0.2419-0.0075 ( 1636 PWs) bands (ev): -4.4722 -4.4722 -2.8459 -2.8459 -1.1432 -1.1432 2.7705 2.7705 5.3305 5.3305 6.3723 6.3723 7.4345 7.4345 8.3765 8.3765 8.9142 8.9142 9.8878 9.8878 10.7287 10.7287 11.8647 11.8647 12.2389 12.2389 k = 0.4079-0.2500-0.0077 ( 1638 PWs) bands (ev): -4.3903 -4.3903 -2.9571 -2.9571 -1.1559 -1.1559 2.7486 2.7486 5.4442 5.4442 6.3888 6.3888 7.2912 7.2912 8.4802 8.4802 9.0127 9.0127 9.8155 9.8155 10.6347 10.6347 12.0347 12.0347 12.1918 12.1918 k = 0.4211-0.2580-0.0080 ( 1639 PWs) bands (ev): -4.3065 -4.3065 -3.0665 -3.0665 -1.1669 -1.1669 2.7296 2.7296 5.5608 5.5608 6.4034 6.4034 7.1488 7.1488 8.5812 8.5812 9.1074 9.1074 9.7468 9.7468 10.5400 10.5400 12.1052 12.1052 12.2368 12.2368 k = 0.4342-0.2661-0.0082 ( 1641 PWs) bands (ev): -4.2213 -4.2213 -3.1736 -3.1736 -1.1763 -1.1763 2.7134 2.7134 5.6803 5.6803 6.4158 6.4158 7.0075 7.0075 8.6792 8.6792 9.1934 9.1934 9.6857 9.6857 10.4452 10.4452 12.0751 12.0751 12.3722 12.3722 k = 0.4474-0.2741-0.0085 ( 1641 PWs) bands (ev): -4.1354 -4.1354 -3.2776 -3.2776 -1.1840 -1.1840 2.7002 2.7002 5.8024 5.8024 6.4258 6.4258 6.8678 6.8678 8.7739 8.7739 9.2599 9.2599 9.6418 9.6418 10.3515 10.3515 12.0427 12.0427 12.4967 12.4967 k = 0.4605-0.2822-0.0087 ( 1639 PWs) bands (ev): -4.0501 -4.0501 -3.3770 -3.3770 -1.1900 -1.1900 2.6899 2.6899 5.9269 5.9269 6.4330 6.4330 6.7303 6.7303 8.8648 8.8648 9.2884 9.2884 9.6316 9.6316 10.2609 10.2609 12.0162 12.0162 12.5990 12.5990 k = 0.4737-0.2903-0.0089 ( 1638 PWs) bands (ev): -3.9688 -3.9688 -3.4684 -3.4684 -1.1943 -1.1943 2.6826 2.6826 6.0535 6.0535 6.4355 6.4355 6.5971 6.5971 8.9502 8.9502 9.2709 9.2709 9.6600 9.6600 10.1782 10.1782 11.9969 11.9969 12.6748 12.6748 k = 0.4868-0.2983-0.0092 ( 1635 PWs) bands (ev): -3.9009 -3.9009 -3.5423 -3.5423 -1.1969 -1.1969 2.6781 2.6781 6.1816 6.1816 6.4141 6.4141 6.4880 6.4880 9.0248 9.0248 9.2271 9.2271 9.7019 9.7019 10.1138 10.1138 11.9853 11.9853 12.7215 12.7215 k = 0.5000-0.3064-0.0094 ( 1634 PWs) bands (ev): -3.8709 -3.8709 -3.5744 -3.5744 -1.1978 -1.1978 2.6767 2.6767 6.3048 6.3048 6.3134 6.3134 6.4648 6.4648 9.0632 9.0632 9.1975 9.1975 9.7221 9.7221 10.0875 10.0875 11.9813 11.9813 12.7373 12.7373 k = 0.5000-0.3064 0.6037 ( 1640 PWs) bands (ev): -3.1320 -3.1320 -2.2537 -2.2537 -1.9500 -1.9500 2.0630 2.0630 4.5337 4.5337 4.5797 4.5797 5.2455 5.2455 5.3904 5.3904 10.7501 10.7501 10.8613 10.8613 10.9933 10.9933 12.4254 12.4254 16.0108 16.0108 k = 0.4909-0.3008 0.5927 ( 1639 PWs) bands (ev): -3.1360 -3.1360 -2.2536 -2.2536 -1.9482 -1.9482 2.0702 2.0702 4.5128 4.5128 4.5974 4.5974 5.2386 5.2386 5.4042 5.4042 10.6536 10.6536 10.8590 10.8590 11.0877 11.0877 12.4251 12.4251 15.9279 15.9279 k = 0.4818-0.2953 0.5817 ( 1640 PWs) bands (ev): -3.1481 -3.1481 -2.2531 -2.2531 -1.9428 -1.9428 2.0915 2.0915 4.4770 4.4770 4.6237 4.6237 5.2247 5.2247 5.4387 5.4387 10.4855 10.4855 10.8585 10.8585 11.2425 11.2425 12.4242 12.4242 15.7636 15.7636 k = 0.4727-0.2897 0.5708 ( 1643 PWs) bands (ev): -3.1681 -3.1681 -2.2522 -2.2522 -1.9340 -1.9340 2.1269 2.1269 4.4382 4.4382 4.6455 4.6455 5.2138 5.2138 5.4847 5.4847 10.3040 10.3040 10.8587 10.8587 11.4003 11.4003 12.4226 12.4226 15.5819 15.5819 k = 0.4636-0.2841 0.5598 ( 1644 PWs) bands (ev): -3.1955 -3.1955 -2.2508 -2.2508 -1.9217 -1.9217 2.1759 2.1759 4.3985 4.3985 4.6601 4.6601 5.2115 5.2115 5.5374 5.5374 10.1179 10.1179 10.8593 10.8593 11.5517 11.5517 12.4206 12.4206 15.3982 15.3982 k = 0.4545-0.2785 0.5488 ( 1647 PWs) bands (ev): -3.2301 -3.2301 -2.2487 -2.2487 -1.9061 -1.9061 2.2380 2.2380 4.3588 4.3588 4.6665 4.6665 5.2200 5.2200 5.5945 5.5945 9.9298 9.9298 10.8600 10.8600 11.6928 11.6928 12.4180 12.4180 15.2170 15.2170 k = 0.4455-0.2730 0.5378 ( 1647 PWs) bands (ev): -3.2713 -3.2713 -2.2458 -2.2458 -1.8873 -1.8873 2.3127 2.3127 4.3195 4.3195 4.6648 4.6648 5.2397 5.2397 5.6547 5.6547 9.7412 9.7412 10.8609 10.8609 11.8207 11.8207 12.4150 12.4150 15.0402 15.0402 k = 0.4364-0.2674 0.5269 ( 1647 PWs) bands (ev): -3.3185 -3.3185 -2.2420 -2.2420 -1.8655 -1.8655 2.3994 2.3994 4.2809 4.2809 4.6566 4.6566 5.2693 5.2693 5.7171 5.7171 9.5529 9.5529 10.8621 10.8621 11.9325 11.9325 12.4117 12.4117 14.8689 14.8689 k = 0.4273-0.2618 0.5159 ( 1648 PWs) bands (ev): -3.3712 -3.3712 -2.2369 -2.2369 -1.8408 -1.8408 2.4975 2.4975 4.2433 4.2433 4.6439 4.6439 5.3069 5.3069 5.7810 5.7810 9.3657 9.3657 10.8635 10.8635 12.0254 12.0254 12.4081 12.4081 14.7036 14.7036 k = 0.4182-0.2563 0.5049 ( 1647 PWs) bands (ev): -3.4287 -3.4287 -2.2307 -2.2307 -1.8133 -1.8133 2.6062 2.6062 4.2068 4.2068 4.6284 4.6284 5.3506 5.3506 5.8458 5.8458 9.1805 9.1805 10.8651 10.8651 12.0967 12.0967 12.4045 12.4045 14.5448 14.5448 k = 0.4091-0.2507 0.4939 ( 1646 PWs) bands (ev): -3.4904 -3.4904 -2.2230 -2.2230 -1.7832 -1.7832 2.7248 2.7248 4.1716 4.1716 4.6117 4.6117 5.3986 5.3986 5.9111 5.9111 8.9979 8.9979 10.8670 10.8670 12.1442 12.1442 12.4008 12.4008 14.3927 14.3927 k = 0.4000-0.2451 0.4830 ( 1644 PWs) bands (ev): -3.5557 -3.5557 -2.2139 -2.2139 -1.7505 -1.7505 2.8528 2.8528 4.1378 4.1378 4.5951 4.5951 5.4495 5.4495 5.9761 5.9761 8.8187 8.8187 10.8691 10.8691 12.1666 12.1666 12.3968 12.3968 14.2475 14.2475 k = 0.3909-0.2396 0.4720 ( 1646 PWs) bands (ev): -3.6241 -3.6241 -2.2033 -2.2033 -1.7155 -1.7155 2.9895 2.9895 4.1054 4.1054 4.5795 4.5795 5.5020 5.5020 6.0403 6.0403 8.6436 8.6436 10.8716 10.8716 12.1634 12.1634 12.3922 12.3922 14.1091 14.1091 k = 0.3818-0.2340 0.4610 ( 1649 PWs) bands (ev): -3.6949 -3.6949 -2.1910 -2.1910 -1.6781 -1.6781 3.1343 3.1343 4.0746 4.0746 4.5654 4.5654 5.5550 5.5550 6.1029 6.1029 8.4738 8.4738 10.8744 10.8744 12.1349 12.1349 12.3869 12.3869 13.9773 13.9773 k = 0.3727-0.2284 0.4500 ( 1649 PWs) bands (ev): -3.7676 -3.7676 -2.1772 -2.1772 -1.6385 -1.6385 3.2866 3.2866 4.0455 4.0455 4.5534 4.5534 5.6074 5.6074 6.1630 6.1630 8.3104 8.3104 10.8775 10.8775 12.0820 12.0820 12.3813 12.3813 13.8520 13.8520 k = 0.3636-0.2228 0.4391 ( 1651 PWs) bands (ev): -3.8418 -3.8418 -2.1616 -2.1616 -1.5969 -1.5969 3.4458 3.4458 4.0182 4.0182 4.5438 4.5438 5.6581 5.6581 6.2195 6.2195 8.1549 8.1549 10.8810 10.8810 12.0064 12.0064 12.3757 12.3757 13.7330 13.7330 k = 0.3545-0.2173 0.4281 ( 1648 PWs) bands (ev): -3.9171 -3.9171 -2.1444 -2.1444 -1.5532 -1.5532 3.6111 3.6111 3.9931 3.9931 4.5369 4.5369 5.7060 5.7060 6.2711 6.2711 8.0093 8.0093 10.8848 10.8848 11.9101 11.9101 12.3705 12.3705 13.6207 13.6207 k = 0.3455-0.2117 0.4171 ( 1644 PWs) bands (ev): -3.9931 -3.9931 -2.1254 -2.1254 -1.5077 -1.5077 3.7808 3.7808 3.9716 3.9716 4.5329 4.5329 5.7496 5.7496 6.3161 6.3161 7.8760 7.8760 10.8891 10.8891 11.7956 11.7956 12.3656 12.3656 13.5153 13.5153 k = 0.3364-0.2061 0.4061 ( 1644 PWs) bands (ev): -4.0694 -4.0694 -2.1047 -2.1047 -1.4603 -1.4603 3.9218 3.9218 3.9861 3.9861 4.5319 4.5319 5.7873 5.7873 6.3525 6.3525 7.7580 7.7580 10.8938 10.8938 11.6654 11.6654 12.3611 12.3611 13.4175 13.4175 k = 0.3273-0.2006 0.3951 ( 1642 PWs) bands (ev): -4.1457 -4.1457 -2.0823 -2.0823 -1.4113 -1.4113 3.9197 3.9197 4.1506 4.1506 4.5343 4.5343 5.8171 5.8171 6.3783 6.3783 7.6588 7.6588 10.8989 10.8989 11.5218 11.5218 12.3572 12.3572 13.3281 13.3281 k = 0.3182-0.1950 0.3842 ( 1641 PWs) bands (ev): -4.2217 -4.2217 -2.0581 -2.0581 -1.3607 -1.3607 3.9033 3.9033 4.3349 4.3349 4.5412 4.5412 5.8363 5.8363 6.3923 6.3923 7.5817 7.5817 10.9044 10.9044 11.3669 11.3669 12.3539 12.3539 13.2478 13.2478 k = 0.3091-0.1894 0.3732 ( 1641 PWs) bands (ev): -4.2972 -4.2972 -2.0323 -2.0323 -1.3087 -1.3087 3.8876 3.8876 4.5058 4.5058 4.5703 4.5703 5.8420 5.8420 6.3949 6.3949 7.5289 7.5289 10.9102 10.9102 11.2028 11.2028 12.3511 12.3511 13.1774 13.1774 k = 0.3000-0.1838 0.3622 ( 1645 PWs) bands (ev): -4.3719 -4.3719 -2.0047 -2.0047 -1.2554 -1.2554 3.8736 3.8736 4.5486 4.5486 4.7350 4.7350 5.8310 5.8310 6.3884 6.3884 7.5005 7.5005 10.9154 10.9154 11.0320 11.0320 12.3489 12.3489 13.1176 13.1176 k = 0.2909-0.1783 0.3512 ( 1644 PWs) bands (ev): -4.4457 -4.4457 -1.9755 -1.9755 -1.2009 -1.2009 3.8615 3.8615 4.5649 4.5649 4.9330 4.9330 5.8012 5.8012 6.3772 6.3772 7.4943 7.4943 10.8473 10.8473 10.9288 10.9288 12.3473 12.3473 13.0690 13.0690 k = 0.2818-0.1727 0.3403 ( 1641 PWs) bands (ev): -4.5183 -4.5183 -1.9445 -1.9445 -1.1455 -1.1455 3.8515 3.8515 4.5821 4.5821 5.1357 5.1357 5.7528 5.7528 6.3650 6.3650 7.5064 7.5064 10.6663 10.6663 10.9340 10.9340 12.3464 12.3464 13.0320 13.0320 k = 0.2727-0.1671 0.3293 ( 1639 PWs) bands (ev): -4.5896 -4.5896 -1.9119 -1.9119 -1.0892 -1.0892 3.8436 3.8436 4.6017 4.6017 5.3390 5.3390 5.6901 5.6901 6.3538 6.3538 7.5326 7.5326 10.4792 10.4792 10.9420 10.9420 12.3461 12.3461 13.0069 13.0069 k = 0.2636-0.1616 0.3183 ( 1638 PWs) bands (ev): -4.6595 -4.6595 -1.8777 -1.8777 -1.0322 -1.0322 3.8378 3.8378 4.6237 4.6237 5.5155 5.5155 5.6432 5.6432 6.3440 6.3440 7.5686 7.5686 10.2890 10.2890 10.9509 10.9509 12.3465 12.3465 12.9940 12.9940 k = 0.2545-0.1560 0.3073 ( 1638 PWs) bands (ev): -4.7277 -4.7277 -1.8418 -1.8418 -0.9748 -0.9748 3.8340 3.8340 4.6480 4.6480 5.4941 5.4941 5.7862 5.7862 6.3354 6.3354 7.6112 7.6112 10.0968 10.0968 10.9606 10.9606 12.3476 12.3476 12.9932 12.9932 k = 0.2455-0.1504 0.2964 ( 1639 PWs) bands (ev): -4.7943 -4.7943 -1.8044 -1.8044 -0.9173 -0.9173 3.8324 3.8324 4.6744 4.6744 5.4052 5.4052 5.9879 5.9879 6.3311 6.3311 7.6576 7.6576 9.9035 9.9035 10.9710 10.9710 12.3494 12.3494 13.0045 13.0045 k = 0.2364-0.1448 0.2854 ( 1639 PWs) bands (ev): -4.8591 -4.8591 -1.7654 -1.7654 -0.8597 -0.8597 3.8329 3.8329 4.7023 4.7023 5.3096 5.3096 6.1656 6.1656 6.3550 6.3550 7.7057 7.7057 9.7098 9.7098 10.9822 10.9822 12.3520 12.3520 13.0276 13.0276 k = 0.2273-0.1393 0.2744 ( 1642 PWs) bands (ev): -4.9219 -4.9219 -1.7249 -1.7249 -0.8025 -0.8025 3.8354 3.8354 4.7309 4.7309 5.2140 5.2140 6.2294 6.2294 6.4925 6.4925 7.7535 7.7535 9.5164 9.5164 10.9943 10.9943 12.3553 12.3553 13.0621 13.0621 k = 0.2182-0.1337 0.2634 ( 1643 PWs) bands (ev): -4.9828 -4.9828 -1.6829 -1.6829 -0.7459 -0.7459 3.8398 3.8398 4.7580 4.7580 5.1229 5.1229 6.2222 6.2222 6.6991 6.6991 7.7993 7.7993 9.3242 9.3242 11.0073 11.0073 12.3594 12.3594 13.1073 13.1073 k = 0.2091-0.1281 0.2525 ( 1644 PWs) bands (ev): -5.0416 -5.0416 -1.6395 -1.6395 -0.6903 -0.6903 3.8461 3.8461 4.7787 4.7787 5.0427 5.0427 6.1990 6.1990 6.9193 6.9193 7.8419 7.8419 9.1339 9.1339 11.0213 11.0213 12.3642 12.3642 13.1624 13.1624 k = 0.2000-0.1226 0.2415 ( 1644 PWs) bands (ev): -5.0983 -5.0983 -1.5947 -1.5947 -0.6359 -0.6359 3.8542 3.8542 4.7803 4.7803 4.9873 4.9873 6.1687 6.1687 7.1435 7.1435 7.8796 7.8796 8.9464 8.9464 11.0364 11.0364 12.3698 12.3698 13.2258 13.2258 k = 0.1909-0.1170 0.2305 ( 1644 PWs) bands (ev): -5.1528 -5.1528 -1.5486 -1.5486 -0.5832 -0.5832 3.8638 3.8638 4.7475 4.7475 4.9727 4.9727 6.1335 6.1335 7.3688 7.3688 7.9113 7.9113 8.7628 8.7628 11.0528 11.0528 12.3762 12.3762 13.2952 13.2952 k = 0.1818-0.1114 0.2195 ( 1643 PWs) bands (ev): -5.2050 -5.2050 -1.5012 -1.5012 -0.5326 -0.5326 3.8748 3.8748 4.6900 4.6900 4.9897 4.9897 6.0947 6.0947 7.5924 7.5924 7.9360 7.9360 8.5853 8.5853 11.0707 11.0707 12.3832 12.3832 13.3659 13.3659 k = 0.1727-0.1058 0.2086 ( 1651 PWs) bands (ev): -5.2550 -5.2550 -1.4526 -1.4526 -0.4846 -0.4846 3.8868 3.8868 4.6264 4.6264 5.0204 5.0204 6.0530 6.0530 7.8044 7.8044 7.9577 7.9577 8.4185 8.4185 11.0904 11.0904 12.3910 12.3910 13.4301 13.4301 k = 0.1636-0.1003 0.1976 ( 1651 PWs) bands (ev): -5.3026 -5.3026 -1.4028 -1.4028 -0.4394 -0.4394 3.8996 3.8996 4.5655 4.5655 5.0561 5.0561 6.0093 6.0093 7.9054 7.9054 8.0579 8.0579 8.2794 8.2794 11.1121 11.1121 12.3994 12.3994 13.4776 13.4776 k = 0.1545-0.0947 0.1866 ( 1651 PWs) bands (ev): -5.3478 -5.3478 -1.3519 -1.3519 -0.3976 -0.3976 3.9126 3.9126 4.5110 4.5110 5.0930 5.0930 5.9647 5.9647 7.8680 7.8680 8.1133 8.1133 8.3178 8.3178 11.1363 11.1363 12.4085 12.4085 13.5065 13.5065 k = 0.1455-0.0891 0.1756 ( 1653 PWs) bands (ev): -5.3906 -5.3906 -1.3001 -1.3001 -0.3597 -0.3597 3.9254 3.9254 4.4651 4.4651 5.1287 5.1287 5.9204 5.9204 7.7681 7.7681 8.0603 8.0603 8.5207 8.5207 11.1635 11.1635 12.4183 12.4183 13.5269 13.5269 k = 0.1364-0.0836 0.1646 ( 1652 PWs) bands (ev): -5.4309 -5.4309 -1.2474 -1.2474 -0.3261 -0.3261 3.9377 3.9377 4.4291 4.4291 5.1611 5.1611 5.8775 5.8775 7.6360 7.6360 8.0237 8.0237 8.7327 8.7327 11.1943 11.1943 12.4287 12.4287 13.5494 13.5494 k = 0.1273-0.0780 0.1537 ( 1651 PWs) bands (ev): -5.4688 -5.4688 -1.1939 -1.1939 -0.2971 -0.2971 3.9493 3.9493 4.4038 4.4038 5.1881 5.1881 5.8376 5.8376 7.4962 7.4962 7.9911 7.9911 8.9412 8.9412 11.2294 11.2294 12.4397 12.4397 13.5800 13.5800 k = 0.1182-0.0724 0.1427 ( 1653 PWs) bands (ev): -5.5041 -5.5041 -1.1397 -1.1397 -0.2731 -0.2731 3.9601 3.9601 4.3892 4.3892 5.2071 5.2071 5.8022 5.8022 7.3594 7.3594 7.9554 7.9554 9.1426 9.1426 11.2698 11.2698 12.4515 12.4515 13.6214 13.6214 k = 0.1091-0.0669 0.1317 ( 1653 PWs) bands (ev): -5.5369 -5.5369 -1.0850 -1.0850 -0.2545 -0.2545 3.9709 3.9709 4.3850 4.3850 5.2162 5.2162 5.7720 5.7720 7.2306 7.2306 7.9143 7.9143 9.3343 9.3343 11.3164 11.3164 12.4640 12.4640 13.6747 13.6747 k = 0.1000-0.0613 0.1207 ( 1653 PWs) bands (ev): -5.5672 -5.5672 -1.0299 -1.0299 -0.2415 -0.2415 3.9825 3.9825 4.3899 4.3899 5.2143 5.2143 5.7467 5.7467 7.1136 7.1136 7.8673 7.8673 9.5138 9.5138 11.3701 11.3701 12.4776 12.4776 13.7399 13.7399 k = 0.0909-0.0557 0.1098 ( 1653 PWs) bands (ev): -5.5949 -5.5949 -0.9746 -0.9746 -0.2343 -0.2343 3.9962 3.9962 4.4023 4.4023 5.2018 5.2018 5.7242 5.7242 7.0118 7.0118 7.8144 7.8144 9.6787 9.6787 11.4316 11.4316 12.4924 12.4924 13.8167 13.8167 k = 0.0818-0.0501 0.0988 ( 1651 PWs) bands (ev): -5.6200 -5.6200 -0.9192 -0.9192 -0.2329 -0.2329 4.0129 4.0129 4.4203 4.4203 5.1808 5.1808 5.7005 5.7005 6.9284 6.9284 7.7563 7.7563 9.8266 9.8266 11.5008 11.5008 12.5087 12.5087 13.9045 13.9045 k = 0.0727-0.0446 0.0878 ( 1651 PWs) bands (ev): -5.6424 -5.6424 -0.8639 -0.8639 -0.2372 -0.2372 4.0333 4.0333 4.4415 4.4415 5.1545 5.1545 5.6715 5.6715 6.8663 6.8663 7.6938 7.6938 9.9562 9.9562 11.5768 11.5768 12.5269 12.5269 14.0024 14.0024 k = 0.0636-0.0390 0.0768 ( 1653 PWs) bands (ev): -5.6623 -5.6623 -0.8090 -0.8090 -0.2473 -0.2473 4.0579 4.0579 4.4637 4.4637 5.1269 5.1269 5.6336 5.6336 6.8269 6.8269 7.6278 7.6278 10.0665 10.0665 11.6574 11.6574 12.5474 12.5474 14.1094 14.1094 k = 0.0545-0.0334 0.0659 ( 1652 PWs) bands (ev): -5.6796 -5.6796 -0.7547 -0.7547 -0.2629 -0.2629 4.0864 4.0864 4.4839 4.4839 5.1024 5.1024 5.5857 5.5857 6.8099 6.8099 7.5593 7.5593 10.1578 10.1578 11.7389 11.7389 12.5706 12.5706 14.2244 14.2244 k = 0.0455-0.0279 0.0549 ( 1650 PWs) bands (ev): -5.6942 -5.6942 -0.7013 -0.7013 -0.2837 -0.2837 4.1182 4.1182 4.4990 4.4990 5.0857 5.0857 5.5287 5.5287 6.8129 6.8129 7.4897 7.4897 10.2311 10.2311 11.8167 11.8167 12.5964 12.5964 14.3458 14.3458 k = 0.0364-0.0223 0.0439 ( 1653 PWs) bands (ev): -5.7061 -5.7061 -0.6491 -0.6491 -0.3093 -0.3093 4.1523 4.1523 4.5065 4.5065 5.0808 5.0808 5.4650 5.4650 6.8319 6.8319 7.4206 7.4206 10.2881 10.2881 11.8860 11.8860 12.6239 12.6239 14.4719 14.4719 k = 0.0273-0.0167 0.0329 ( 1657 PWs) bands (ev): -5.7155 -5.7155 -0.5985 -0.5985 -0.3393 -0.3393 4.1864 4.1864 4.5052 4.5052 5.0907 5.0907 5.3978 5.3978 6.8620 6.8620 7.3546 7.3546 10.3303 10.3303 11.9428 11.9428 12.6512 12.6512 14.6000 14.6000 k = 0.0182-0.0111 0.0220 ( 1655 PWs) bands (ev): -5.7221 -5.7221 -0.5502 -0.5502 -0.3730 -0.3730 4.2174 4.2174 4.4970 4.4970 5.1160 5.1160 5.3303 5.3303 6.8968 6.8968 7.2957 7.2957 10.3593 10.3593 11.9844 11.9844 12.6748 12.6748 14.7250 14.7250 k = 0.0091-0.0056 0.0110 ( 1652 PWs) bands (ev): -5.7261 -5.7261 -0.5055 -0.5055 -0.4089 -0.4089 4.2402 4.2402 4.4872 4.4872 5.1554 5.1554 5.2655 5.2655 6.9272 6.9272 7.2516 7.2516 10.3763 10.3763 12.0095 12.0095 12.6911 12.6911 14.8334 14.8334 k = 0.0000 0.0000 0.0000 ( 1649 PWs) bands (ev): -5.7274 -5.7274 -0.4774 -0.4774 -0.4341 -0.4341 4.2489 4.2489 4.4828 4.4828 5.2039 5.2039 5.2085 5.2085 6.9399 6.9399 7.2344 7.2344 10.3818 10.3818 12.0179 12.0179 12.6970 12.6970 14.8842 14.8842 Writing output data file Te.save init_run : 0.61s CPU 1.59s WALL ( 1 calls) electrons : 48.16s CPU 50.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.16s CPU 50.79s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s 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 ( 352 calls) cegterg : 44.68s CPU 45.46s WALL ( 480 calls) Called by sum_band: Called by *egterg: h_psi : 19.78s CPU 20.35s WALL ( 8340 calls) s_psi : 1.29s CPU 1.42s WALL ( 8340 calls) g_psi : 0.06s CPU 0.05s WALL ( 7508 calls) cdiaghg : 22.32s CPU 22.35s WALL ( 7860 calls) cegterg:over : 1.12s CPU 1.25s WALL ( 7508 calls) cegterg:upda : 0.93s CPU 0.94s WALL ( 7508 calls) cegterg:last : 0.50s CPU 0.47s WALL ( 1207 calls) cdiaghg:chol : 1.12s CPU 1.12s WALL ( 7860 calls) cdiaghg:inve : 0.31s CPU 0.32s WALL ( 7860 calls) cdiaghg:para : 1.44s CPU 1.48s WALL ( 15720 calls) Called by h_psi: h_psi:vloc : 16.51s CPU 17.08s WALL ( 8340 calls) h_psi:vnl : 3.21s CPU 3.24s WALL ( 8340 calls) add_vuspsi : 1.74s CPU 1.79s WALL ( 8340 calls) General routines calbec : 1.44s CPU 1.43s WALL ( 8340 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.72s CPU 16.22s WALL ( 398744 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.13s WALL ( 704 calls) Parallel routines fft_scatter : 7.49s CPU 7.75s WALL ( 398767 calls) PWSCF : 0m55.32s CPU 1m53.13s WALL This run was terminated on: 21:19:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=