Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:29 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: ./NaN3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 23 7 1068 793 125 Max 30 24 8 1071 811 130 Sum 1049 859 253 38525 28931 4579 bravais-lattice index = 14 lattice parameter (alat) = 6.8642 a.u. unit-cell volume = 391.2202 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.864223 celldm(2)= 1.000000 celldm(3)= 1.497058 celldm(4)= 0.315611 celldm(5)= 0.315611 celldm(6)= 0.496909 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.496909 0.867802 0.000000 ) a(3) = ( 0.472487 0.273915 1.393883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.572606 -0.226448 ) b(2) = ( 0.000000 1.152336 -0.226448 ) b(3) = ( 0.000000 0.000000 0.717420 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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= 424 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 2) = ( 0.0092593 0.0053679 -0.0041935), wk = 0.0023585 k( 3) = ( 0.0185185 0.0107357 -0.0083870), wk = 0.0023585 k( 4) = ( 0.0277778 0.0161036 -0.0125804), wk = 0.0023585 k( 5) = ( 0.0370370 0.0214715 -0.0167739), wk = 0.0023585 k( 6) = ( 0.0462963 0.0268393 -0.0209674), wk = 0.0023585 k( 7) = ( 0.0555556 0.0322072 -0.0251609), wk = 0.0023585 k( 8) = ( 0.0648148 0.0375751 -0.0293544), wk = 0.0023585 k( 9) = ( 0.0740741 0.0429429 -0.0335479), wk = 0.0023585 k( 10) = ( 0.0833333 0.0483108 -0.0377413), wk = 0.0023585 k( 11) = ( 0.0925926 0.0536787 -0.0419348), wk = 0.0023585 k( 12) = ( 0.1018518 0.0590465 -0.0461283), wk = 0.0023585 k( 13) = ( 0.1111111 0.0644144 -0.0503218), wk = 0.0023585 k( 14) = ( 0.1203704 0.0697823 -0.0545153), wk = 0.0023585 k( 15) = ( 0.1296296 0.0751501 -0.0587087), wk = 0.0023585 k( 16) = ( 0.1388889 0.0805180 -0.0629022), wk = 0.0023585 k( 17) = ( 0.1481482 0.0858859 -0.0670957), wk = 0.0023585 k( 18) = ( 0.1574074 0.0912537 -0.0712892), wk = 0.0023585 k( 19) = ( 0.1666667 0.0966216 -0.0754827), wk = 0.0023585 k( 20) = ( 0.1759259 0.1019895 -0.0796762), wk = 0.0023585 k( 21) = ( 0.1851852 0.1073573 -0.0838696), wk = 0.0023585 k( 22) = ( 0.1944444 0.1127252 -0.0880631), wk = 0.0023585 k( 23) = ( 0.2037037 0.1180930 -0.0922566), wk = 0.0023585 k( 24) = ( 0.2129630 0.1234609 -0.0964501), wk = 0.0023585 k( 25) = ( 0.2222222 0.1288288 -0.1006436), wk = 0.0023585 k( 26) = ( 0.2314815 0.1341966 -0.1048370), wk = 0.0023585 k( 27) = ( 0.2407407 0.1395645 -0.1090305), wk = 0.0023585 k( 28) = ( 0.2500000 0.1449324 -0.1132240), wk = 0.0023585 k( 29) = ( 0.2592593 0.1503002 -0.1174175), wk = 0.0023585 k( 30) = ( 0.2685185 0.1556681 -0.1216110), wk = 0.0023585 k( 31) = ( 0.2777778 0.1610360 -0.1258045), wk = 0.0023585 k( 32) = ( 0.2870370 0.1664038 -0.1299979), wk = 0.0023585 k( 33) = ( 0.2962963 0.1717717 -0.1341914), wk = 0.0023585 k( 34) = ( 0.3055556 0.1771396 -0.1383849), wk = 0.0023585 k( 35) = ( 0.3148148 0.1825074 -0.1425784), wk = 0.0023585 k( 36) = ( 0.3240741 0.1878753 -0.1467719), wk = 0.0023585 k( 37) = ( 0.3333333 0.1932432 -0.1509653), wk = 0.0023585 k( 38) = ( 0.3425926 0.1986110 -0.1551588), wk = 0.0023585 k( 39) = ( 0.3518519 0.2039789 -0.1593523), wk = 0.0023585 k( 40) = ( 0.3611111 0.2093468 -0.1635458), wk = 0.0023585 k( 41) = ( 0.3703704 0.2147146 -0.1677393), wk = 0.0023585 k( 42) = ( 0.3796296 0.2200825 -0.1719328), wk = 0.0023585 k( 43) = ( 0.3888889 0.2254504 -0.1761262), wk = 0.0023585 k( 44) = ( 0.3981481 0.2308182 -0.1803197), wk = 0.0023585 k( 45) = ( 0.4074074 0.2361861 -0.1845132), wk = 0.0023585 k( 46) = ( 0.4166667 0.2415540 -0.1887067), wk = 0.0023585 k( 47) = ( 0.4259259 0.2469218 -0.1929002), wk = 0.0023585 k( 48) = ( 0.4351852 0.2522897 -0.1970936), wk = 0.0023585 k( 49) = ( 0.4444444 0.2576576 -0.2012871), wk = 0.0023585 k( 50) = ( 0.4537037 0.2630254 -0.2054806), wk = 0.0023585 k( 51) = ( 0.4629630 0.2683933 -0.2096741), wk = 0.0023585 k( 52) = ( 0.4722222 0.2737612 -0.2138676), wk = 0.0023585 k( 53) = ( 0.4814815 0.2791290 -0.2180611), wk = 0.0023585 k( 54) = ( 0.4907407 0.2844969 -0.2222545), wk = 0.0023585 k( 55) = ( 0.5000000 0.2898648 -0.2264480), wk = 0.0023585 k( 56) = ( 0.5000000 0.2898648 -0.2264480), wk = 0.0023585 k( 57) = ( 0.5034487 0.2918641 -0.2162740), wk = 0.0023585 k( 58) = ( 0.5068974 0.2938634 -0.2061000), wk = 0.0023585 k( 59) = ( 0.5103461 0.2958627 -0.1959260), wk = 0.0023585 k( 60) = ( 0.5137948 0.2978620 -0.1857520), wk = 0.0023585 k( 61) = ( 0.5172435 0.2998613 -0.1755779), wk = 0.0023585 k( 62) = ( 0.5206922 0.3018607 -0.1654039), wk = 0.0023585 k( 63) = ( 0.5241410 0.3038600 -0.1552299), wk = 0.0023585 k( 64) = ( 0.5275897 0.3058593 -0.1450559), wk = 0.0023585 k( 65) = ( 0.5310384 0.3078586 -0.1348819), wk = 0.0023585 k( 66) = ( 0.5344871 0.3098579 -0.1247079), wk = 0.0023585 k( 67) = ( 0.5379358 0.3118572 -0.1145339), wk = 0.0023585 k( 68) = ( 0.5413845 0.3138566 -0.1043598), wk = 0.0023585 k( 69) = ( 0.5448332 0.3158559 -0.0941858), wk = 0.0023585 k( 70) = ( 0.5448332 0.3158559 -0.0941858), wk = 0.0023585 k( 71) = ( 0.5426983 0.3146182 -0.0834026), wk = 0.0023585 k( 72) = ( 0.5405634 0.3133805 -0.0726194), wk = 0.0023585 k( 73) = ( 0.5384284 0.3121429 -0.0618361), wk = 0.0023585 k( 74) = ( 0.5362935 0.3109052 -0.0510529), wk = 0.0023585 k( 75) = ( 0.5341586 0.3096675 -0.0402696), wk = 0.0023585 k( 76) = ( 0.5320237 0.3084298 -0.0294864), wk = 0.0023585 k( 77) = ( 0.5298888 0.3071922 -0.0187032), wk = 0.0023585 k( 78) = ( 0.5277539 0.3059545 -0.0079199), wk = 0.0023585 k( 79) = ( 0.5256190 0.3047168 0.0028633), wk = 0.0023585 k( 80) = ( 0.5234841 0.3034792 0.0136466), wk = 0.0023585 k( 81) = ( 0.5213491 0.3022415 0.0244298), wk = 0.0023585 k( 82) = ( 0.5192142 0.3010038 0.0352130), wk = 0.0023585 k( 83) = ( 0.5170793 0.2997661 0.0459963), wk = 0.0023585 k( 84) = ( 0.5149444 0.2985285 0.0567795), wk = 0.0023585 k( 85) = ( 0.5128095 0.2972908 0.0675628), wk = 0.0023585 k( 86) = ( 0.5106746 0.2960531 0.0783460), wk = 0.0023585 k( 87) = ( 0.5085397 0.2948155 0.0891292), wk = 0.0023585 k( 88) = ( 0.5064047 0.2935778 0.0999125), wk = 0.0023585 k( 89) = ( 0.5042698 0.2923401 0.1106957), wk = 0.0023585 k( 90) = ( 0.5021349 0.2911024 0.1214790), wk = 0.0023585 k( 91) = ( 0.5000000 0.2898648 0.1322622), wk = 0.0023585 k( 92) = ( 0.5000000 0.2898648 0.1322622), wk = 0.0023585 k( 93) = ( 0.5057043 0.2800252 0.1322622), wk = 0.0023585 k( 94) = ( 0.5114085 0.2701857 0.1322622), wk = 0.0023585 k( 95) = ( 0.5171128 0.2603461 0.1322622), wk = 0.0023585 k( 96) = ( 0.5228171 0.2505066 0.1322622), wk = 0.0023585 k( 97) = ( 0.5285214 0.2406671 0.1322622), wk = 0.0023585 k( 98) = ( 0.5342256 0.2308275 0.1322622), wk = 0.0023585 k( 99) = ( 0.5399299 0.2209880 0.1322622), wk = 0.0023585 k( 100) = ( 0.5456342 0.2111485 0.1322622), wk = 0.0023585 k( 101) = ( 0.5513384 0.2013089 0.1322622), wk = 0.0023585 k( 102) = ( 0.5570427 0.1914694 0.1322622), wk = 0.0023585 k( 103) = ( 0.5627470 0.1816299 0.1322622), wk = 0.0023585 k( 104) = ( 0.5684512 0.1717903 0.1322622), wk = 0.0023585 k( 105) = ( 0.5741555 0.1619508 0.1322622), wk = 0.0023585 k( 106) = ( 0.5798598 0.1521113 0.1322622), wk = 0.0023585 k( 107) = ( 0.5855640 0.1422717 0.1322622), wk = 0.0023585 k( 108) = ( 0.5912683 0.1324322 0.1322622), wk = 0.0023585 k( 109) = ( 0.5969726 0.1225926 0.1322622), wk = 0.0023585 k( 110) = ( 0.6026769 0.1127531 0.1322622), wk = 0.0023585 k( 111) = ( 0.6083811 0.1029136 0.1322622), wk = 0.0023585 k( 112) = ( 0.6140854 0.0930740 0.1322622), wk = 0.0023585 k( 113) = ( 0.6197897 0.0832345 0.1322622), wk = 0.0023585 k( 114) = ( 0.6254939 0.0733950 0.1322622), wk = 0.0023585 k( 115) = ( 0.6311982 0.0635554 0.1322622), wk = 0.0023585 k( 116) = ( 0.6369025 0.0537159 0.1322622), wk = 0.0023585 k( 117) = ( 0.6426067 0.0438764 0.1322622), wk = 0.0023585 k( 118) = ( 0.6483110 0.0340368 0.1322622), wk = 0.0023585 k( 119) = ( 0.6540153 0.0241973 0.1322622), wk = 0.0023585 k( 120) = ( 0.6597196 0.0143577 0.1322622), wk = 0.0023585 k( 121) = ( 0.6654238 0.0045182 0.1322622), wk = 0.0023585 k( 122) = ( 0.6711281 -0.0053213 0.1322622), wk = 0.0023585 k( 123) = ( 0.6768324 -0.0151609 0.1322622), wk = 0.0023585 k( 124) = ( 0.6825366 -0.0250004 0.1322622), wk = 0.0023585 k( 125) = ( 0.6882409 -0.0348399 0.1322622), wk = 0.0023585 k( 126) = ( 0.6939452 -0.0446795 0.1322622), wk = 0.0023585 k( 127) = ( 0.3060548 -0.5279269 0.3587102), wk = 0.0023585 k( 128) = ( 0.3002802 -0.5179661 0.3587102), wk = 0.0023585 k( 129) = ( 0.2945056 -0.5080052 0.3587102), wk = 0.0023585 k( 130) = ( 0.2887310 -0.4980443 0.3587102), wk = 0.0023585 k( 131) = ( 0.2829564 -0.4880834 0.3587102), wk = 0.0023585 k( 132) = ( 0.2771817 -0.4781225 0.3587102), wk = 0.0023585 k( 133) = ( 0.2714071 -0.4681616 0.3587102), wk = 0.0023585 k( 134) = ( 0.2656325 -0.4582008 0.3587102), wk = 0.0023585 k( 135) = ( 0.2598579 -0.4482399 0.3587102), wk = 0.0023585 k( 136) = ( 0.2540833 -0.4382790 0.3587102), wk = 0.0023585 k( 137) = ( 0.2483086 -0.4283181 0.3587102), wk = 0.0023585 k( 138) = ( 0.2425340 -0.4183572 0.3587102), wk = 0.0023585 k( 139) = ( 0.2367594 -0.4083963 0.3587102), wk = 0.0023585 k( 140) = ( 0.2309848 -0.3984354 0.3587102), wk = 0.0023585 k( 141) = ( 0.2252102 -0.3884745 0.3587102), wk = 0.0023585 k( 142) = ( 0.2194355 -0.3785137 0.3587102), wk = 0.0023585 k( 143) = ( 0.2136609 -0.3685528 0.3587102), wk = 0.0023585 k( 144) = ( 0.2078863 -0.3585919 0.3587102), wk = 0.0023585 k( 145) = ( 0.2021117 -0.3486310 0.3587102), wk = 0.0023585 k( 146) = ( 0.1963371 -0.3386701 0.3587102), wk = 0.0023585 k( 147) = ( 0.1905624 -0.3287092 0.3587102), wk = 0.0023585 k( 148) = ( 0.1847878 -0.3187483 0.3587102), wk = 0.0023585 k( 149) = ( 0.1790132 -0.3087875 0.3587102), wk = 0.0023585 k( 150) = ( 0.1732386 -0.2988266 0.3587102), wk = 0.0023585 k( 151) = ( 0.1674640 -0.2888657 0.3587102), wk = 0.0023585 k( 152) = ( 0.1616894 -0.2789048 0.3587102), wk = 0.0023585 k( 153) = ( 0.1559147 -0.2689439 0.3587102), wk = 0.0023585 k( 154) = ( 0.1501401 -0.2589830 0.3587102), wk = 0.0023585 k( 155) = ( 0.1443655 -0.2490221 0.3587102), wk = 0.0023585 k( 156) = ( 0.1385909 -0.2390613 0.3587102), wk = 0.0023585 k( 157) = ( 0.1328162 -0.2291004 0.3587102), wk = 0.0023585 k( 158) = ( 0.1270416 -0.2191395 0.3587102), wk = 0.0023585 k( 159) = ( 0.1212670 -0.2091786 0.3587102), wk = 0.0023585 k( 160) = ( 0.1154924 -0.1992177 0.3587102), wk = 0.0023585 k( 161) = ( 0.1097178 -0.1892568 0.3587102), wk = 0.0023585 k( 162) = ( 0.1039431 -0.1792959 0.3587102), wk = 0.0023585 k( 163) = ( 0.0981685 -0.1693351 0.3587102), wk = 0.0023585 k( 164) = ( 0.0923939 -0.1593742 0.3587102), wk = 0.0023585 k( 165) = ( 0.0866193 -0.1494133 0.3587102), wk = 0.0023585 k( 166) = ( 0.0808447 -0.1394524 0.3587102), wk = 0.0023585 k( 167) = ( 0.0750700 -0.1294915 0.3587102), wk = 0.0023585 k( 168) = ( 0.0692954 -0.1195306 0.3587102), wk = 0.0023585 k( 169) = ( 0.0635208 -0.1095697 0.3587102), wk = 0.0023585 k( 170) = ( 0.0577462 -0.0996089 0.3587102), wk = 0.0023585 k( 171) = ( 0.0519716 -0.0896480 0.3587102), wk = 0.0023585 k( 172) = ( 0.0461970 -0.0796871 0.3587102), wk = 0.0023585 k( 173) = ( 0.0404223 -0.0697262 0.3587102), wk = 0.0023585 k( 174) = ( 0.0346477 -0.0597653 0.3587102), wk = 0.0023585 k( 175) = ( 0.0288731 -0.0498044 0.3587102), wk = 0.0023585 k( 176) = ( 0.0230985 -0.0398435 0.3587102), wk = 0.0023585 k( 177) = ( 0.0173239 -0.0298827 0.3587102), wk = 0.0023585 k( 178) = ( 0.0115492 -0.0199218 0.3587102), wk = 0.0023585 k( 179) = ( 0.0057746 -0.0099609 0.3587102), wk = 0.0023585 k( 180) = ( 0.0000000 0.0000000 0.3587102), wk = 0.0023585 k( 181) = ( 0.0000000 0.0000000 0.3587102), wk = 0.0023585 k( 182) = ( 0.0098949 0.0057364 0.3587102), wk = 0.0023585 k( 183) = ( 0.0197899 0.0114728 0.3587102), wk = 0.0023585 k( 184) = ( 0.0296848 0.0172091 0.3587102), wk = 0.0023585 k( 185) = ( 0.0395797 0.0229455 0.3587102), wk = 0.0023585 k( 186) = ( 0.0494747 0.0286819 0.3587102), wk = 0.0023585 k( 187) = ( 0.0593696 0.0344183 0.3587102), wk = 0.0023585 k( 188) = ( 0.0692645 0.0401547 0.3587102), wk = 0.0023585 k( 189) = ( 0.0791594 0.0458911 0.3587102), wk = 0.0023585 k( 190) = ( 0.0890544 0.0516274 0.3587102), wk = 0.0023585 k( 191) = ( 0.0989493 0.0573638 0.3587102), wk = 0.0023585 k( 192) = ( 0.1088442 0.0631002 0.3587102), wk = 0.0023585 k( 193) = ( 0.1187392 0.0688366 0.3587102), wk = 0.0023585 k( 194) = ( 0.1286341 0.0745730 0.3587102), wk = 0.0023585 k( 195) = ( 0.1385290 0.0803094 0.3587102), wk = 0.0023585 k( 196) = ( 0.1484240 0.0860458 0.3587102), wk = 0.0023585 k( 197) = ( 0.1583189 0.0917821 0.3587102), wk = 0.0023585 k( 198) = ( 0.1682138 0.0975185 0.3587102), wk = 0.0023585 k( 199) = ( 0.1781088 0.1032549 0.3587102), wk = 0.0023585 k( 200) = ( 0.1880037 0.1089913 0.3587102), wk = 0.0023585 k( 201) = ( 0.1978986 0.1147277 0.3587102), wk = 0.0023585 k( 202) = ( 0.2077935 0.1204640 0.3587102), wk = 0.0023585 k( 203) = ( 0.2176885 0.1262004 0.3587102), wk = 0.0023585 k( 204) = ( 0.2275834 0.1319368 0.3587102), wk = 0.0023585 k( 205) = ( 0.2374783 0.1376732 0.3587102), wk = 0.0023585 k( 206) = ( 0.2473733 0.1434096 0.3587102), wk = 0.0023585 k( 207) = ( 0.2572682 0.1491460 0.3587102), wk = 0.0023585 k( 208) = ( 0.2671631 0.1548823 0.3587102), wk = 0.0023585 k( 209) = ( 0.2770581 0.1606187 0.3587102), wk = 0.0023585 k( 210) = ( 0.2869530 0.1663551 0.3587102), wk = 0.0023585 k( 211) = ( 0.2968479 0.1720915 0.3587102), wk = 0.0023585 k( 212) = ( 0.3067429 0.1778279 0.3587102), wk = 0.0023585 k( 213) = ( 0.3166378 0.1835643 0.3587102), wk = 0.0023585 k( 214) = ( 0.3265327 0.1893006 0.3587102), wk = 0.0023585 k( 215) = ( 0.3364276 0.1950370 0.3587102), wk = 0.0023585 k( 216) = ( 0.3463226 0.2007734 0.3587102), wk = 0.0023585 k( 217) = ( 0.3562175 0.2065098 0.3587102), wk = 0.0023585 k( 218) = ( 0.3661124 0.2122462 0.3587102), wk = 0.0023585 k( 219) = ( 0.3760074 0.2179826 0.3587102), wk = 0.0023585 k( 220) = ( 0.3859023 0.2237189 0.3587102), wk = 0.0023585 k( 221) = ( 0.3957972 0.2294553 0.3587102), wk = 0.0023585 k( 222) = ( 0.4056921 0.2351917 0.3587102), wk = 0.0023585 k( 223) = ( 0.4155871 0.2409281 0.3587102), wk = 0.0023585 k( 224) = ( 0.4254820 0.2466645 0.3587102), wk = 0.0023585 k( 225) = ( 0.4353769 0.2524009 0.3587102), wk = 0.0023585 k( 226) = ( 0.4452719 0.2581372 0.3587102), wk = 0.0023585 k( 227) = ( 0.4551668 0.2638736 0.3587102), wk = 0.0023585 k( 228) = ( 0.5000000 0.2898648 -0.2264480), wk = 0.0023585 k( 229) = ( 0.5056696 0.2800850 -0.2264480), wk = 0.0023585 k( 230) = ( 0.5113392 0.2703053 -0.2264480), wk = 0.0023585 k( 231) = ( 0.5170088 0.2605255 -0.2264480), wk = 0.0023585 k( 232) = ( 0.5226784 0.2507458 -0.2264480), wk = 0.0023585 k( 233) = ( 0.5283481 0.2409660 -0.2264480), wk = 0.0023585 k( 234) = ( 0.5340177 0.2311862 -0.2264480), wk = 0.0023585 k( 235) = ( 0.5396873 0.2214065 -0.2264480), wk = 0.0023585 k( 236) = ( 0.5453569 0.2116267 -0.2264480), wk = 0.0023585 k( 237) = ( 0.5510265 0.2018470 -0.2264480), wk = 0.0023585 k( 238) = ( 0.5566961 0.1920672 -0.2264480), wk = 0.0023585 k( 239) = ( 0.5623657 0.1822875 -0.2264480), wk = 0.0023585 k( 240) = ( 0.5680353 0.1725077 -0.2264480), wk = 0.0023585 k( 241) = ( 0.5737049 0.1627280 -0.2264480), wk = 0.0023585 k( 242) = ( 0.5793746 0.1529482 -0.2264480), wk = 0.0023585 k( 243) = ( 0.5850442 0.1431685 -0.2264480), wk = 0.0023585 k( 244) = ( 0.5907138 0.1333887 -0.2264480), wk = 0.0023585 k( 245) = ( 0.5963834 0.1236090 -0.2264480), wk = 0.0023585 k( 246) = ( 0.6020530 0.1138292 -0.2264480), wk = 0.0023585 k( 247) = ( 0.6077226 0.1040495 -0.2264480), wk = 0.0023585 k( 248) = ( 0.6133922 0.0942697 -0.2264480), wk = 0.0023585 k( 249) = ( 0.6190618 0.0844899 -0.2264480), wk = 0.0023585 k( 250) = ( 0.6247314 0.0747102 -0.2264480), wk = 0.0023585 k( 251) = ( 0.6304011 0.0649304 -0.2264480), wk = 0.0023585 k( 252) = ( 0.6360707 0.0551507 -0.2264480), wk = 0.0023585 k( 253) = ( 0.6417403 0.0453709 -0.2264480), wk = 0.0023585 k( 254) = ( 0.6474099 0.0355912 -0.2264480), wk = 0.0023585 k( 255) = ( 0.6530795 0.0258114 -0.2264480), wk = 0.0023585 k( 256) = ( 0.3469205 -0.5984179 0.0000000), wk = 0.0023585 k( 257) = ( 0.3411385 -0.5884442 0.0000000), wk = 0.0023585 k( 258) = ( 0.3353565 -0.5784706 0.0000000), wk = 0.0023585 k( 259) = ( 0.3295745 -0.5684970 0.0000000), wk = 0.0023585 k( 260) = ( 0.3237925 -0.5585233 0.0000000), wk = 0.0023585 k( 261) = ( 0.3180105 -0.5485497 0.0000000), wk = 0.0023585 k( 262) = ( 0.3122284 -0.5385761 0.0000000), wk = 0.0023585 k( 263) = ( 0.3064464 -0.5286024 0.0000000), wk = 0.0023585 k( 264) = ( 0.3006644 -0.5186288 0.0000000), wk = 0.0023585 k( 265) = ( 0.2948824 -0.5086552 0.0000000), wk = 0.0023585 k( 266) = ( 0.2891004 -0.4986815 0.0000000), wk = 0.0023585 k( 267) = ( 0.2833184 -0.4887079 0.0000000), wk = 0.0023585 k( 268) = ( 0.2775364 -0.4787343 0.0000000), wk = 0.0023585 k( 269) = ( 0.2717544 -0.4687607 0.0000000), wk = 0.0023585 k( 270) = ( 0.2659724 -0.4587870 0.0000000), wk = 0.0023585 k( 271) = ( 0.2601904 -0.4488134 0.0000000), wk = 0.0023585 k( 272) = ( 0.2544084 -0.4388398 0.0000000), wk = 0.0023585 k( 273) = ( 0.2486264 -0.4288661 0.0000000), wk = 0.0023585 k( 274) = ( 0.2428443 -0.4188925 0.0000000), wk = 0.0023585 k( 275) = ( 0.2370623 -0.4089189 0.0000000), wk = 0.0023585 k( 276) = ( 0.2312803 -0.3989452 0.0000000), wk = 0.0023585 k( 277) = ( 0.2254983 -0.3889716 0.0000000), wk = 0.0023585 k( 278) = ( 0.2197163 -0.3789980 0.0000000), wk = 0.0023585 k( 279) = ( 0.2139343 -0.3690244 0.0000000), wk = 0.0023585 k( 280) = ( 0.2081523 -0.3590507 0.0000000), wk = 0.0023585 k( 281) = ( 0.2023703 -0.3490771 0.0000000), wk = 0.0023585 k( 282) = ( 0.1965883 -0.3391035 0.0000000), wk = 0.0023585 k( 283) = ( 0.1908063 -0.3291298 0.0000000), wk = 0.0023585 k( 284) = ( 0.1850243 -0.3191562 0.0000000), wk = 0.0023585 k( 285) = ( 0.1792423 -0.3091826 0.0000000), wk = 0.0023585 k( 286) = ( 0.1734603 -0.2992089 0.0000000), wk = 0.0023585 k( 287) = ( 0.1676782 -0.2892353 0.0000000), wk = 0.0023585 k( 288) = ( 0.1618962 -0.2792617 0.0000000), wk = 0.0023585 k( 289) = ( 0.1561142 -0.2692880 0.0000000), wk = 0.0023585 k( 290) = ( 0.1503322 -0.2593144 0.0000000), wk = 0.0023585 k( 291) = ( 0.1445502 -0.2493408 0.0000000), wk = 0.0023585 k( 292) = ( 0.1387682 -0.2393671 0.0000000), wk = 0.0023585 k( 293) = ( 0.1329862 -0.2293935 0.0000000), wk = 0.0023585 k( 294) = ( 0.1272042 -0.2194199 0.0000000), wk = 0.0023585 k( 295) = ( 0.1214222 -0.2094462 0.0000000), wk = 0.0023585 k( 296) = ( 0.1156402 -0.1994726 0.0000000), wk = 0.0023585 k( 297) = ( 0.1098582 -0.1894990 0.0000000), wk = 0.0023585 k( 298) = ( 0.1040762 -0.1795254 0.0000000), wk = 0.0023585 k( 299) = ( 0.0982941 -0.1695517 0.0000000), wk = 0.0023585 k( 300) = ( 0.0925121 -0.1595781 0.0000000), wk = 0.0023585 k( 301) = ( 0.0867301 -0.1496045 0.0000000), wk = 0.0023585 k( 302) = ( 0.0809481 -0.1396308 0.0000000), wk = 0.0023585 k( 303) = ( 0.0751661 -0.1296572 0.0000000), wk = 0.0023585 k( 304) = ( 0.0693841 -0.1196836 0.0000000), wk = 0.0023585 k( 305) = ( 0.0636021 -0.1097099 0.0000000), wk = 0.0023585 k( 306) = ( 0.0578201 -0.0997363 0.0000000), wk = 0.0023585 k( 307) = ( 0.0520381 -0.0897627 0.0000000), wk = 0.0023585 k( 308) = ( 0.0462561 -0.0797891 0.0000000), wk = 0.0023585 k( 309) = ( 0.0404741 -0.0698154 0.0000000), wk = 0.0023585 k( 310) = ( 0.0346921 -0.0598418 0.0000000), wk = 0.0023585 k( 311) = ( 0.0289100 -0.0498682 0.0000000), wk = 0.0023585 k( 312) = ( 0.0231280 -0.0398945 0.0000000), wk = 0.0023585 k( 313) = ( 0.0173460 -0.0299209 0.0000000), wk = 0.0023585 k( 314) = ( 0.0115640 -0.0199473 0.0000000), wk = 0.0023585 k( 315) = ( 0.0057820 -0.0099736 0.0000000), wk = 0.0023585 k( 316) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 317) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 318) = ( 0.0098039 -0.0056138 -0.0022201), wk = 0.0023585 k( 319) = ( 0.0196078 -0.0112276 -0.0044402), wk = 0.0023585 k( 320) = ( 0.0294118 -0.0168414 -0.0066602), wk = 0.0023585 k( 321) = ( 0.0392157 -0.0224552 -0.0088803), wk = 0.0023585 k( 322) = ( 0.0490196 -0.0280689 -0.0111004), wk = 0.0023585 k( 323) = ( 0.0588235 -0.0336827 -0.0133205), wk = 0.0023585 k( 324) = ( 0.0686275 -0.0392965 -0.0155405), wk = 0.0023585 k( 325) = ( 0.0784314 -0.0449103 -0.0177606), wk = 0.0023585 k( 326) = ( 0.0882353 -0.0505241 -0.0199807), wk = 0.0023585 k( 327) = ( 0.0980392 -0.0561379 -0.0222008), wk = 0.0023585 k( 328) = ( 0.1078431 -0.0617517 -0.0244209), wk = 0.0023585 k( 329) = ( 0.1176471 -0.0673655 -0.0266409), wk = 0.0023585 k( 330) = ( 0.1274510 -0.0729793 -0.0288610), wk = 0.0023585 k( 331) = ( 0.1372549 -0.0785930 -0.0310811), wk = 0.0023585 k( 332) = ( 0.1470588 -0.0842068 -0.0333012), wk = 0.0023585 k( 333) = ( 0.1568627 -0.0898206 -0.0355213), wk = 0.0023585 k( 334) = ( 0.1666667 -0.0954344 -0.0377413), wk = 0.0023585 k( 335) = ( 0.1764706 -0.1010482 -0.0399614), wk = 0.0023585 k( 336) = ( 0.1862745 -0.1066620 -0.0421815), wk = 0.0023585 k( 337) = ( 0.1960784 -0.1122758 -0.0444016), wk = 0.0023585 k( 338) = ( 0.2058823 -0.1178896 -0.0466216), wk = 0.0023585 k( 339) = ( 0.2156863 -0.1235033 -0.0488417), wk = 0.0023585 k( 340) = ( 0.2254902 -0.1291171 -0.0510618), wk = 0.0023585 k( 341) = ( 0.2352941 -0.1347309 -0.0532819), wk = 0.0023585 k( 342) = ( 0.2450980 -0.1403447 -0.0555020), wk = 0.0023585 k( 343) = ( 0.2549020 -0.1459585 -0.0577220), wk = 0.0023585 k( 344) = ( 0.2647059 -0.1515723 -0.0599421), wk = 0.0023585 k( 345) = ( 0.2745098 -0.1571861 -0.0621622), wk = 0.0023585 k( 346) = ( 0.2843137 -0.1627999 -0.0643823), wk = 0.0023585 k( 347) = ( 0.2941177 -0.1684137 -0.0666024), wk = 0.0023585 k( 348) = ( 0.3039216 -0.1740274 -0.0688224), wk = 0.0023585 k( 349) = ( 0.3137255 -0.1796412 -0.0710425), wk = 0.0023585 k( 350) = ( 0.3235294 -0.1852550 -0.0732626), wk = 0.0023585 k( 351) = ( 0.3333333 -0.1908688 -0.0754827), wk = 0.0023585 k( 352) = ( 0.3431373 -0.1964826 -0.0777027), wk = 0.0023585 k( 353) = ( 0.3529412 -0.2020964 -0.0799228), wk = 0.0023585 k( 354) = ( 0.3627451 -0.2077102 -0.0821429), wk = 0.0023585 k( 355) = ( 0.3725490 -0.2133240 -0.0843630), wk = 0.0023585 k( 356) = ( 0.3823529 -0.2189378 -0.0865831), wk = 0.0023585 k( 357) = ( 0.3921569 -0.2245515 -0.0888031), wk = 0.0023585 k( 358) = ( 0.4019608 -0.2301653 -0.0910232), wk = 0.0023585 k( 359) = ( 0.4117647 -0.2357791 -0.0932433), wk = 0.0023585 k( 360) = ( 0.4215686 -0.2413929 -0.0954634), wk = 0.0023585 k( 361) = ( 0.4313726 -0.2470067 -0.0976835), wk = 0.0023585 k( 362) = ( 0.4411765 -0.2526205 -0.0999035), wk = 0.0023585 k( 363) = ( 0.4509804 -0.2582343 -0.1021236), wk = 0.0023585 k( 364) = ( 0.4607843 -0.2638481 -0.1043437), wk = 0.0023585 k( 365) = ( 0.4705882 -0.2694618 -0.1065638), wk = 0.0023585 k( 366) = ( 0.4803922 -0.2750756 -0.1087839), wk = 0.0023585 k( 367) = ( 0.4901961 -0.2806894 -0.1110039), wk = 0.0023585 k( 368) = ( 0.5000000 -0.2863032 -0.1132240), wk = 0.0023585 k( 369) = ( 0.5000000 -0.2863032 0.2454862), wk = 0.0023585 k( 370) = ( 0.4909091 -0.2810977 0.2410228), wk = 0.0023585 k( 371) = ( 0.4818182 -0.2758922 0.2365594), wk = 0.0023585 k( 372) = ( 0.4727273 -0.2706867 0.2320960), wk = 0.0023585 k( 373) = ( 0.4636364 -0.2654812 0.2276327), wk = 0.0023585 k( 374) = ( 0.4545455 -0.2602756 0.2231693), wk = 0.0023585 k( 375) = ( 0.4454546 -0.2550701 0.2187059), wk = 0.0023585 k( 376) = ( 0.4363636 -0.2498646 0.2142425), wk = 0.0023585 k( 377) = ( 0.4272727 -0.2446591 0.2097791), wk = 0.0023585 k( 378) = ( 0.4181818 -0.2394536 0.2053157), wk = 0.0023585 k( 379) = ( 0.4090909 -0.2342481 0.2008523), wk = 0.0023585 k( 380) = ( 0.4000000 -0.2290426 0.1963890), wk = 0.0023585 k( 381) = ( 0.3909091 -0.2238371 0.1919256), wk = 0.0023585 k( 382) = ( 0.3818182 -0.2186315 0.1874622), wk = 0.0023585 k( 383) = ( 0.3727273 -0.2134260 0.1829988), wk = 0.0023585 k( 384) = ( 0.3636364 -0.2082205 0.1785354), wk = 0.0023585 k( 385) = ( 0.3545454 -0.2030150 0.1740720), wk = 0.0023585 k( 386) = ( 0.3454546 -0.1978095 0.1696086), wk = 0.0023585 k( 387) = ( 0.3363636 -0.1926040 0.1651453), wk = 0.0023585 k( 388) = ( 0.3272727 -0.1873985 0.1606819), wk = 0.0023585 k( 389) = ( 0.3181818 -0.1821930 0.1562185), wk = 0.0023585 k( 390) = ( 0.3090909 -0.1769874 0.1517551), wk = 0.0023585 k( 391) = ( 0.3000000 -0.1717819 0.1472917), wk = 0.0023585 k( 392) = ( 0.2909091 -0.1665764 0.1428283), wk = 0.0023585 k( 393) = ( 0.2818182 -0.1613709 0.1383649), wk = 0.0023585 k( 394) = ( 0.2727273 -0.1561654 0.1339016), wk = 0.0023585 k( 395) = ( 0.2636364 -0.1509599 0.1294382), wk = 0.0023585 k( 396) = ( 0.2545455 -0.1457544 0.1249748), wk = 0.0023585 k( 397) = ( 0.2454545 -0.1405489 0.1205114), wk = 0.0023585 k( 398) = ( 0.2363636 -0.1353433 0.1160480), wk = 0.0023585 k( 399) = ( 0.2272727 -0.1301378 0.1115846), wk = 0.0023585 k( 400) = ( 0.2181818 -0.1249323 0.1071213), wk = 0.0023585 k( 401) = ( 0.2090909 -0.1197268 0.1026579), wk = 0.0023585 k( 402) = ( 0.2000000 -0.1145213 0.0981945), wk = 0.0023585 k( 403) = ( 0.1909091 -0.1093158 0.0937311), wk = 0.0023585 k( 404) = ( 0.1818182 -0.1041103 0.0892677), wk = 0.0023585 k( 405) = ( 0.1727273 -0.0989047 0.0848043), wk = 0.0023585 k( 406) = ( 0.1636364 -0.0936992 0.0803409), wk = 0.0023585 k( 407) = ( 0.1545455 -0.0884937 0.0758775), wk = 0.0023585 k( 408) = ( 0.1454545 -0.0832882 0.0714142), wk = 0.0023585 k( 409) = ( 0.1363636 -0.0780827 0.0669508), wk = 0.0023585 k( 410) = ( 0.1272727 -0.0728772 0.0624874), wk = 0.0023585 k( 411) = ( 0.1181818 -0.0676717 0.0580240), wk = 0.0023585 k( 412) = ( 0.1090909 -0.0624662 0.0535606), wk = 0.0023585 k( 413) = ( 0.1000000 -0.0572606 0.0490972), wk = 0.0023585 k( 414) = ( 0.0909091 -0.0520551 0.0446339), wk = 0.0023585 k( 415) = ( 0.0818182 -0.0468496 0.0401705), wk = 0.0023585 k( 416) = ( 0.0727273 -0.0416441 0.0357071), wk = 0.0023585 k( 417) = ( 0.0636364 -0.0364386 0.0312437), wk = 0.0023585 k( 418) = ( 0.0545455 -0.0312331 0.0267803), wk = 0.0023585 k( 419) = ( 0.0454546 -0.0260276 0.0223169), wk = 0.0023585 k( 420) = ( 0.0363636 -0.0208221 0.0178535), wk = 0.0023585 k( 421) = ( 0.0272727 -0.0156165 0.0133902), wk = 0.0023585 k( 422) = ( 0.0181818 -0.0104110 0.0089268), wk = 0.0023585 k( 423) = ( 0.0090909 -0.0052055 0.0044634), wk = 0.0023585 k( 424) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 2) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0023585 k( 3) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0023585 k( 4) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0023585 k( 5) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0023585 k( 6) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0023585 k( 7) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0023585 k( 8) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0023585 k( 9) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0023585 k( 10) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0023585 k( 11) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0023585 k( 12) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0023585 k( 13) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0023585 k( 14) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0023585 k( 15) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0023585 k( 16) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0023585 k( 17) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0023585 k( 18) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0023585 k( 19) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0023585 k( 20) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0023585 k( 21) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0023585 k( 22) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0023585 k( 23) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0023585 k( 24) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0023585 k( 25) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0023585 k( 26) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0023585 k( 27) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0023585 k( 28) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0023585 k( 29) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0023585 k( 30) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0023585 k( 31) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0023585 k( 32) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0023585 k( 33) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0023585 k( 34) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0023585 k( 35) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0023585 k( 36) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0023585 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0023585 k( 38) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0023585 k( 39) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0023585 k( 40) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0023585 k( 41) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0023585 k( 42) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0023585 k( 43) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0023585 k( 44) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0023585 k( 45) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0023585 k( 46) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0023585 k( 47) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0023585 k( 48) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0023585 k( 49) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0023585 k( 50) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0023585 k( 51) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0023585 k( 52) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0023585 k( 53) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0023585 k( 54) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0023585 k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023585 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023585 k( 57) = ( 0.5034487 0.5034487 0.0163585), wk = 0.0023585 k( 58) = ( 0.5068974 0.5068974 0.0327170), wk = 0.0023585 k( 59) = ( 0.5103461 0.5103461 0.0490755), wk = 0.0023585 k( 60) = ( 0.5137948 0.5137948 0.0654340), wk = 0.0023585 k( 61) = ( 0.5172435 0.5172435 0.0817925), wk = 0.0023585 k( 62) = ( 0.5206922 0.5206922 0.0981510), wk = 0.0023585 k( 63) = ( 0.5241410 0.5241410 0.1145095), wk = 0.0023585 k( 64) = ( 0.5275897 0.5275897 0.1308680), wk = 0.0023585 k( 65) = ( 0.5310384 0.5310384 0.1472265), wk = 0.0023585 k( 66) = ( 0.5344871 0.5344871 0.1635850), wk = 0.0023585 k( 67) = ( 0.5379358 0.5379358 0.1799435), wk = 0.0023585 k( 68) = ( 0.5413845 0.5413845 0.1963020), wk = 0.0023585 k( 69) = ( 0.5448332 0.5448332 0.2126605), wk = 0.0023585 k( 70) = ( 0.5448332 0.5448332 0.2126605), wk = 0.0023585 k( 71) = ( 0.5426983 0.5426983 0.2263433), wk = 0.0023585 k( 72) = ( 0.5405634 0.5405634 0.2400261), wk = 0.0023585 k( 73) = ( 0.5384284 0.5384284 0.2537090), wk = 0.0023585 k( 74) = ( 0.5362935 0.5362935 0.2673918), wk = 0.0023585 k( 75) = ( 0.5341586 0.5341586 0.2810747), wk = 0.0023585 k( 76) = ( 0.5320237 0.5320237 0.2947575), wk = 0.0023585 k( 77) = ( 0.5298888 0.5298888 0.3084403), wk = 0.0023585 k( 78) = ( 0.5277539 0.5277539 0.3221232), wk = 0.0023585 k( 79) = ( 0.5256190 0.5256190 0.3358060), wk = 0.0023585 k( 80) = ( 0.5234841 0.5234841 0.3494888), wk = 0.0023585 k( 81) = ( 0.5213491 0.5213491 0.3631717), wk = 0.0023585 k( 82) = ( 0.5192142 0.5192142 0.3768545), wk = 0.0023585 k( 83) = ( 0.5170793 0.5170793 0.3905373), wk = 0.0023585 k( 84) = ( 0.5149444 0.5149444 0.4042202), wk = 0.0023585 k( 85) = ( 0.5128095 0.5128095 0.4179030), wk = 0.0023585 k( 86) = ( 0.5106746 0.5106746 0.4315858), wk = 0.0023585 k( 87) = ( 0.5085397 0.5085397 0.4452687), wk = 0.0023585 k( 88) = ( 0.5064047 0.5064047 0.4589515), wk = 0.0023585 k( 89) = ( 0.5042698 0.5042698 0.4726343), wk = 0.0023585 k( 90) = ( 0.5021349 0.5021349 0.4863172), wk = 0.0023585 k( 91) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023585 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023585 k( 93) = ( 0.5057043 0.4942957 0.5000000), wk = 0.0023585 k( 94) = ( 0.5114085 0.4885915 0.5000000), wk = 0.0023585 k( 95) = ( 0.5171128 0.4828872 0.5000000), wk = 0.0023585 k( 96) = ( 0.5228171 0.4771829 0.5000000), wk = 0.0023585 k( 97) = ( 0.5285214 0.4714787 0.5000000), wk = 0.0023585 k( 98) = ( 0.5342256 0.4657744 0.5000000), wk = 0.0023585 k( 99) = ( 0.5399299 0.4600701 0.5000000), wk = 0.0023585 k( 100) = ( 0.5456342 0.4543658 0.5000000), wk = 0.0023585 k( 101) = ( 0.5513384 0.4486616 0.5000000), wk = 0.0023585 k( 102) = ( 0.5570427 0.4429573 0.5000000), wk = 0.0023585 k( 103) = ( 0.5627470 0.4372530 0.5000000), wk = 0.0023585 k( 104) = ( 0.5684512 0.4315488 0.5000000), wk = 0.0023585 k( 105) = ( 0.5741555 0.4258445 0.5000000), wk = 0.0023585 k( 106) = ( 0.5798598 0.4201402 0.5000000), wk = 0.0023585 k( 107) = ( 0.5855640 0.4144360 0.5000000), wk = 0.0023585 k( 108) = ( 0.5912683 0.4087317 0.5000000), wk = 0.0023585 k( 109) = ( 0.5969726 0.4030274 0.5000000), wk = 0.0023585 k( 110) = ( 0.6026769 0.3973232 0.5000000), wk = 0.0023585 k( 111) = ( 0.6083811 0.3916189 0.5000000), wk = 0.0023585 k( 112) = ( 0.6140854 0.3859146 0.5000000), wk = 0.0023585 k( 113) = ( 0.6197897 0.3802103 0.5000000), wk = 0.0023585 k( 114) = ( 0.6254939 0.3745061 0.5000000), wk = 0.0023585 k( 115) = ( 0.6311982 0.3688018 0.5000000), wk = 0.0023585 k( 116) = ( 0.6369025 0.3630975 0.5000000), wk = 0.0023585 k( 117) = ( 0.6426067 0.3573933 0.5000000), wk = 0.0023585 k( 118) = ( 0.6483110 0.3516890 0.5000000), wk = 0.0023585 k( 119) = ( 0.6540153 0.3459847 0.5000000), wk = 0.0023585 k( 120) = ( 0.6597196 0.3402805 0.5000000), wk = 0.0023585 k( 121) = ( 0.6654238 0.3345762 0.5000000), wk = 0.0023585 k( 122) = ( 0.6711281 0.3288719 0.5000000), wk = 0.0023585 k( 123) = ( 0.6768324 0.3231676 0.5000000), wk = 0.0023585 k( 124) = ( 0.6825366 0.3174634 0.5000000), wk = 0.0023585 k( 125) = ( 0.6882409 0.3117591 0.5000000), wk = 0.0023585 k( 126) = ( 0.6939452 0.3060548 0.5000000), wk = 0.0023585 k( 127) = ( 0.3060548 -0.3060548 0.5000000), wk = 0.0023585 k( 128) = ( 0.3002802 -0.3002802 0.5000000), wk = 0.0023585 k( 129) = ( 0.2945056 -0.2945056 0.5000000), wk = 0.0023585 k( 130) = ( 0.2887310 -0.2887310 0.5000000), wk = 0.0023585 k( 131) = ( 0.2829564 -0.2829564 0.5000000), wk = 0.0023585 k( 132) = ( 0.2771817 -0.2771817 0.5000000), wk = 0.0023585 k( 133) = ( 0.2714071 -0.2714071 0.5000000), wk = 0.0023585 k( 134) = ( 0.2656325 -0.2656325 0.5000000), wk = 0.0023585 k( 135) = ( 0.2598579 -0.2598579 0.5000000), wk = 0.0023585 k( 136) = ( 0.2540833 -0.2540833 0.5000000), wk = 0.0023585 k( 137) = ( 0.2483086 -0.2483086 0.5000000), wk = 0.0023585 k( 138) = ( 0.2425340 -0.2425340 0.5000000), wk = 0.0023585 k( 139) = ( 0.2367594 -0.2367594 0.5000000), wk = 0.0023585 k( 140) = ( 0.2309848 -0.2309848 0.5000000), wk = 0.0023585 k( 141) = ( 0.2252102 -0.2252102 0.5000000), wk = 0.0023585 k( 142) = ( 0.2194355 -0.2194355 0.5000000), wk = 0.0023585 k( 143) = ( 0.2136609 -0.2136609 0.5000000), wk = 0.0023585 k( 144) = ( 0.2078863 -0.2078863 0.5000000), wk = 0.0023585 k( 145) = ( 0.2021117 -0.2021117 0.5000000), wk = 0.0023585 k( 146) = ( 0.1963371 -0.1963371 0.5000000), wk = 0.0023585 k( 147) = ( 0.1905624 -0.1905624 0.5000000), wk = 0.0023585 k( 148) = ( 0.1847878 -0.1847878 0.5000000), wk = 0.0023585 k( 149) = ( 0.1790132 -0.1790132 0.5000000), wk = 0.0023585 k( 150) = ( 0.1732386 -0.1732386 0.5000000), wk = 0.0023585 k( 151) = ( 0.1674640 -0.1674640 0.5000000), wk = 0.0023585 k( 152) = ( 0.1616894 -0.1616893 0.5000000), wk = 0.0023585 k( 153) = ( 0.1559147 -0.1559147 0.5000000), wk = 0.0023585 k( 154) = ( 0.1501401 -0.1501401 0.5000000), wk = 0.0023585 k( 155) = ( 0.1443655 -0.1443655 0.5000000), wk = 0.0023585 k( 156) = ( 0.1385909 -0.1385909 0.5000000), wk = 0.0023585 k( 157) = ( 0.1328162 -0.1328162 0.5000000), wk = 0.0023585 k( 158) = ( 0.1270416 -0.1270416 0.5000000), wk = 0.0023585 k( 159) = ( 0.1212670 -0.1212670 0.5000000), wk = 0.0023585 k( 160) = ( 0.1154924 -0.1154924 0.5000000), wk = 0.0023585 k( 161) = ( 0.1097178 -0.1097178 0.5000000), wk = 0.0023585 k( 162) = ( 0.1039431 -0.1039431 0.5000000), wk = 0.0023585 k( 163) = ( 0.0981685 -0.0981685 0.5000000), wk = 0.0023585 k( 164) = ( 0.0923939 -0.0923939 0.5000000), wk = 0.0023585 k( 165) = ( 0.0866193 -0.0866193 0.5000000), wk = 0.0023585 k( 166) = ( 0.0808447 -0.0808447 0.5000000), wk = 0.0023585 k( 167) = ( 0.0750700 -0.0750700 0.5000000), wk = 0.0023585 k( 168) = ( 0.0692954 -0.0692954 0.5000000), wk = 0.0023585 k( 169) = ( 0.0635208 -0.0635208 0.5000000), wk = 0.0023585 k( 170) = ( 0.0577462 -0.0577462 0.5000000), wk = 0.0023585 k( 171) = ( 0.0519716 -0.0519716 0.5000000), wk = 0.0023585 k( 172) = ( 0.0461970 -0.0461970 0.5000000), wk = 0.0023585 k( 173) = ( 0.0404223 -0.0404223 0.5000000), wk = 0.0023585 k( 174) = ( 0.0346477 -0.0346477 0.5000000), wk = 0.0023585 k( 175) = ( 0.0288731 -0.0288731 0.5000000), wk = 0.0023585 k( 176) = ( 0.0230985 -0.0230985 0.5000000), wk = 0.0023585 k( 177) = ( 0.0173239 -0.0173239 0.5000000), wk = 0.0023585 k( 178) = ( 0.0115492 -0.0115492 0.5000000), wk = 0.0023585 k( 179) = ( 0.0057746 -0.0057746 0.5000000), wk = 0.0023585 k( 180) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023585 k( 181) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023585 k( 182) = ( 0.0098949 0.0098949 0.5062465), wk = 0.0023585 k( 183) = ( 0.0197899 0.0197899 0.5124930), wk = 0.0023585 k( 184) = ( 0.0296848 0.0296848 0.5187395), wk = 0.0023585 k( 185) = ( 0.0395797 0.0395797 0.5249860), wk = 0.0023585 k( 186) = ( 0.0494747 0.0494747 0.5312326), wk = 0.0023585 k( 187) = ( 0.0593696 0.0593696 0.5374791), wk = 0.0023585 k( 188) = ( 0.0692645 0.0692645 0.5437256), wk = 0.0023585 k( 189) = ( 0.0791594 0.0791594 0.5499721), wk = 0.0023585 k( 190) = ( 0.0890544 0.0890544 0.5562186), wk = 0.0023585 k( 191) = ( 0.0989493 0.0989493 0.5624651), wk = 0.0023585 k( 192) = ( 0.1088442 0.1088442 0.5687116), wk = 0.0023585 k( 193) = ( 0.1187392 0.1187392 0.5749581), wk = 0.0023585 k( 194) = ( 0.1286341 0.1286341 0.5812046), wk = 0.0023585 k( 195) = ( 0.1385290 0.1385290 0.5874512), wk = 0.0023585 k( 196) = ( 0.1484240 0.1484240 0.5936977), wk = 0.0023585 k( 197) = ( 0.1583189 0.1583189 0.5999442), wk = 0.0023585 k( 198) = ( 0.1682138 0.1682138 0.6061907), wk = 0.0023585 k( 199) = ( 0.1781088 0.1781088 0.6124372), wk = 0.0023585 k( 200) = ( 0.1880037 0.1880037 0.6186837), wk = 0.0023585 k( 201) = ( 0.1978986 0.1978986 0.6249302), wk = 0.0023585 k( 202) = ( 0.2077935 0.2077935 0.6311767), wk = 0.0023585 k( 203) = ( 0.2176885 0.2176885 0.6374232), wk = 0.0023585 k( 204) = ( 0.2275834 0.2275834 0.6436698), wk = 0.0023585 k( 205) = ( 0.2374783 0.2374783 0.6499163), wk = 0.0023585 k( 206) = ( 0.2473733 0.2473733 0.6561628), wk = 0.0023585 k( 207) = ( 0.2572682 0.2572682 0.6624093), wk = 0.0023585 k( 208) = ( 0.2671631 0.2671631 0.6686558), wk = 0.0023585 k( 209) = ( 0.2770581 0.2770581 0.6749023), wk = 0.0023585 k( 210) = ( 0.2869530 0.2869530 0.6811488), wk = 0.0023585 k( 211) = ( 0.2968479 0.2968479 0.6873953), wk = 0.0023585 k( 212) = ( 0.3067429 0.3067429 0.6936419), wk = 0.0023585 k( 213) = ( 0.3166378 0.3166378 0.6998884), wk = 0.0023585 k( 214) = ( 0.3265327 0.3265327 0.7061349), wk = 0.0023585 k( 215) = ( 0.3364276 0.3364276 0.7123814), wk = 0.0023585 k( 216) = ( 0.3463226 0.3463226 0.7186279), wk = 0.0023585 k( 217) = ( 0.3562175 0.3562175 0.7248744), wk = 0.0023585 k( 218) = ( 0.3661124 0.3661124 0.7311209), wk = 0.0023585 k( 219) = ( 0.3760074 0.3760074 0.7373674), wk = 0.0023585 k( 220) = ( 0.3859023 0.3859023 0.7436139), wk = 0.0023585 k( 221) = ( 0.3957972 0.3957972 0.7498605), wk = 0.0023585 k( 222) = ( 0.4056921 0.4056921 0.7561070), wk = 0.0023585 k( 223) = ( 0.4155871 0.4155871 0.7623535), wk = 0.0023585 k( 224) = ( 0.4254820 0.4254820 0.7686000), wk = 0.0023585 k( 225) = ( 0.4353769 0.4353769 0.7748465), wk = 0.0023585 k( 226) = ( 0.4452719 0.4452719 0.7810930), wk = 0.0023585 k( 227) = ( 0.4551668 0.4551668 0.7873395), wk = 0.0023585 k( 228) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023585 k( 229) = ( 0.5056696 0.4943304 0.0000000), wk = 0.0023585 k( 230) = ( 0.5113392 0.4886608 0.0000000), wk = 0.0023585 k( 231) = ( 0.5170088 0.4829912 0.0000000), wk = 0.0023585 k( 232) = ( 0.5226784 0.4773216 0.0000000), wk = 0.0023585 k( 233) = ( 0.5283481 0.4716519 0.0000000), wk = 0.0023585 k( 234) = ( 0.5340177 0.4659823 0.0000000), wk = 0.0023585 k( 235) = ( 0.5396873 0.4603127 0.0000000), wk = 0.0023585 k( 236) = ( 0.5453569 0.4546431 0.0000000), wk = 0.0023585 k( 237) = ( 0.5510265 0.4489735 0.0000000), wk = 0.0023585 k( 238) = ( 0.5566961 0.4433039 0.0000000), wk = 0.0023585 k( 239) = ( 0.5623657 0.4376343 0.0000000), wk = 0.0023585 k( 240) = ( 0.5680353 0.4319647 0.0000000), wk = 0.0023585 k( 241) = ( 0.5737049 0.4262951 0.0000000), wk = 0.0023585 k( 242) = ( 0.5793746 0.4206254 0.0000000), wk = 0.0023585 k( 243) = ( 0.5850442 0.4149558 0.0000000), wk = 0.0023585 k( 244) = ( 0.5907138 0.4092862 0.0000000), wk = 0.0023585 k( 245) = ( 0.5963834 0.4036166 0.0000000), wk = 0.0023585 k( 246) = ( 0.6020530 0.3979470 0.0000000), wk = 0.0023585 k( 247) = ( 0.6077226 0.3922774 -0.0000000), wk = 0.0023585 k( 248) = ( 0.6133922 0.3866078 -0.0000000), wk = 0.0023585 k( 249) = ( 0.6190618 0.3809382 0.0000000), wk = 0.0023585 k( 250) = ( 0.6247314 0.3752685 0.0000000), wk = 0.0023585 k( 251) = ( 0.6304011 0.3695989 0.0000000), wk = 0.0023585 k( 252) = ( 0.6360707 0.3639293 0.0000000), wk = 0.0023585 k( 253) = ( 0.6417403 0.3582597 -0.0000000), wk = 0.0023585 k( 254) = ( 0.6474099 0.3525901 0.0000000), wk = 0.0023585 k( 255) = ( 0.6530795 0.3469205 0.0000000), wk = 0.0023585 k( 256) = ( 0.3469205 -0.3469205 0.0000000), wk = 0.0023585 k( 257) = ( 0.3411385 -0.3411385 0.0000000), wk = 0.0023585 k( 258) = ( 0.3353565 -0.3353565 0.0000000), wk = 0.0023585 k( 259) = ( 0.3295745 -0.3295745 0.0000000), wk = 0.0023585 k( 260) = ( 0.3237925 -0.3237925 0.0000000), wk = 0.0023585 k( 261) = ( 0.3180105 -0.3180105 -0.0000000), wk = 0.0023585 k( 262) = ( 0.3122284 -0.3122284 0.0000000), wk = 0.0023585 k( 263) = ( 0.3064464 -0.3064464 0.0000000), wk = 0.0023585 k( 264) = ( 0.3006644 -0.3006644 0.0000000), wk = 0.0023585 k( 265) = ( 0.2948824 -0.2948824 0.0000000), wk = 0.0023585 k( 266) = ( 0.2891004 -0.2891004 0.0000000), wk = 0.0023585 k( 267) = ( 0.2833184 -0.2833184 0.0000000), wk = 0.0023585 k( 268) = ( 0.2775364 -0.2775364 0.0000000), wk = 0.0023585 k( 269) = ( 0.2717544 -0.2717544 -0.0000000), wk = 0.0023585 k( 270) = ( 0.2659724 -0.2659724 0.0000000), wk = 0.0023585 k( 271) = ( 0.2601904 -0.2601904 0.0000000), wk = 0.0023585 k( 272) = ( 0.2544084 -0.2544084 0.0000000), wk = 0.0023585 k( 273) = ( 0.2486264 -0.2486264 0.0000000), wk = 0.0023585 k( 274) = ( 0.2428443 -0.2428444 0.0000000), wk = 0.0023585 k( 275) = ( 0.2370623 -0.2370623 0.0000000), wk = 0.0023585 k( 276) = ( 0.2312803 -0.2312803 -0.0000000), wk = 0.0023585 k( 277) = ( 0.2254983 -0.2254983 0.0000000), wk = 0.0023585 k( 278) = ( 0.2197163 -0.2197163 0.0000000), wk = 0.0023585 k( 279) = ( 0.2139343 -0.2139343 0.0000000), wk = 0.0023585 k( 280) = ( 0.2081523 -0.2081523 0.0000000), wk = 0.0023585 k( 281) = ( 0.2023703 -0.2023703 0.0000000), wk = 0.0023585 k( 282) = ( 0.1965883 -0.1965883 0.0000000), wk = 0.0023585 k( 283) = ( 0.1908063 -0.1908063 0.0000000), wk = 0.0023585 k( 284) = ( 0.1850243 -0.1850243 0.0000000), wk = 0.0023585 k( 285) = ( 0.1792423 -0.1792423 0.0000000), wk = 0.0023585 k( 286) = ( 0.1734603 -0.1734603 0.0000000), wk = 0.0023585 k( 287) = ( 0.1676782 -0.1676782 0.0000000), wk = 0.0023585 k( 288) = ( 0.1618962 -0.1618962 0.0000000), wk = 0.0023585 k( 289) = ( 0.1561142 -0.1561142 0.0000000), wk = 0.0023585 k( 290) = ( 0.1503322 -0.1503322 0.0000000), wk = 0.0023585 k( 291) = ( 0.1445502 -0.1445502 0.0000000), wk = 0.0023585 k( 292) = ( 0.1387682 -0.1387682 0.0000000), wk = 0.0023585 k( 293) = ( 0.1329862 -0.1329862 0.0000000), wk = 0.0023585 k( 294) = ( 0.1272042 -0.1272042 0.0000000), wk = 0.0023585 k( 295) = ( 0.1214222 -0.1214222 0.0000000), wk = 0.0023585 k( 296) = ( 0.1156402 -0.1156402 0.0000000), wk = 0.0023585 k( 297) = ( 0.1098582 -0.1098582 0.0000000), wk = 0.0023585 k( 298) = ( 0.1040762 -0.1040761 0.0000000), wk = 0.0023585 k( 299) = ( 0.0982941 -0.0982941 0.0000000), wk = 0.0023585 k( 300) = ( 0.0925121 -0.0925121 0.0000000), wk = 0.0023585 k( 301) = ( 0.0867301 -0.0867301 0.0000000), wk = 0.0023585 k( 302) = ( 0.0809481 -0.0809481 0.0000000), wk = 0.0023585 k( 303) = ( 0.0751661 -0.0751661 0.0000000), wk = 0.0023585 k( 304) = ( 0.0693841 -0.0693841 0.0000000), wk = 0.0023585 k( 305) = ( 0.0636021 -0.0636021 0.0000000), wk = 0.0023585 k( 306) = ( 0.0578201 -0.0578201 0.0000000), wk = 0.0023585 k( 307) = ( 0.0520381 -0.0520381 0.0000000), wk = 0.0023585 k( 308) = ( 0.0462561 -0.0462561 0.0000000), wk = 0.0023585 k( 309) = ( 0.0404741 -0.0404741 0.0000000), wk = 0.0023585 k( 310) = ( 0.0346921 -0.0346921 0.0000000), wk = 0.0023585 k( 311) = ( 0.0289100 -0.0289100 0.0000000), wk = 0.0023585 k( 312) = ( 0.0231280 -0.0231280 0.0000000), wk = 0.0023585 k( 313) = ( 0.0173460 -0.0173460 -0.0000000), wk = 0.0023585 k( 314) = ( 0.0115640 -0.0115640 0.0000000), wk = 0.0023585 k( 315) = ( 0.0057820 -0.0057820 0.0000000), wk = 0.0023585 k( 316) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 317) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 k( 318) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0023585 k( 319) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0023585 k( 320) = ( 0.0294118 0.0000000 0.0000000), wk = 0.0023585 k( 321) = ( 0.0392157 0.0000000 0.0000000), wk = 0.0023585 k( 322) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0023585 k( 323) = ( 0.0588235 0.0000000 0.0000000), wk = 0.0023585 k( 324) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0023585 k( 325) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0023585 k( 326) = ( 0.0882353 0.0000000 0.0000000), wk = 0.0023585 k( 327) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0023585 k( 328) = ( 0.1078431 0.0000000 0.0000000), wk = 0.0023585 k( 329) = ( 0.1176471 0.0000000 0.0000000), wk = 0.0023585 k( 330) = ( 0.1274510 -0.0000000 0.0000000), wk = 0.0023585 k( 331) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0023585 k( 332) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0023585 k( 333) = ( 0.1568627 0.0000000 0.0000000), wk = 0.0023585 k( 334) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0023585 k( 335) = ( 0.1764706 0.0000000 0.0000000), wk = 0.0023585 k( 336) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0023585 k( 337) = ( 0.1960784 0.0000000 -0.0000000), wk = 0.0023585 k( 338) = ( 0.2058823 -0.0000000 0.0000000), wk = 0.0023585 k( 339) = ( 0.2156863 0.0000000 0.0000000), wk = 0.0023585 k( 340) = ( 0.2254902 0.0000000 0.0000000), wk = 0.0023585 k( 341) = ( 0.2352941 0.0000000 0.0000000), wk = 0.0023585 k( 342) = ( 0.2450980 0.0000000 0.0000000), wk = 0.0023585 k( 343) = ( 0.2549020 -0.0000000 0.0000000), wk = 0.0023585 k( 344) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0023585 k( 345) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0023585 k( 346) = ( 0.2843137 -0.0000000 0.0000000), wk = 0.0023585 k( 347) = ( 0.2941177 0.0000000 -0.0000000), wk = 0.0023585 k( 348) = ( 0.3039216 -0.0000000 0.0000000), wk = 0.0023585 k( 349) = ( 0.3137255 0.0000000 0.0000000), wk = 0.0023585 k( 350) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0023585 k( 351) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0023585 k( 352) = ( 0.3431373 0.0000000 0.0000000), wk = 0.0023585 k( 353) = ( 0.3529412 0.0000000 0.0000000), wk = 0.0023585 k( 354) = ( 0.3627451 0.0000000 0.0000000), wk = 0.0023585 k( 355) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0023585 k( 356) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0023585 k( 357) = ( 0.3921569 0.0000000 -0.0000000), wk = 0.0023585 k( 358) = ( 0.4019608 0.0000000 0.0000000), wk = 0.0023585 k( 359) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0023585 k( 360) = ( 0.4215686 0.0000000 0.0000000), wk = 0.0023585 k( 361) = ( 0.4313726 0.0000000 0.0000000), wk = 0.0023585 k( 362) = ( 0.4411765 -0.0000000 0.0000000), wk = 0.0023585 k( 363) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0023585 k( 364) = ( 0.4607843 0.0000000 0.0000000), wk = 0.0023585 k( 365) = ( 0.4705882 0.0000000 0.0000000), wk = 0.0023585 k( 366) = ( 0.4803922 0.0000000 0.0000000), wk = 0.0023585 k( 367) = ( 0.4901961 0.0000000 0.0000000), wk = 0.0023585 k( 368) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023585 k( 369) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023585 k( 370) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0023585 k( 371) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0023585 k( 372) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0023585 k( 373) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0023585 k( 374) = ( 0.4545455 0.0000000 0.4545455), wk = 0.0023585 k( 375) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0023585 k( 376) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0023585 k( 377) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0023585 k( 378) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0023585 k( 379) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0023585 k( 380) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0023585 k( 381) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0023585 k( 382) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0023585 k( 383) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0023585 k( 384) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0023585 k( 385) = ( 0.3545454 -0.0000000 0.3545454), wk = 0.0023585 k( 386) = ( 0.3454546 -0.0000000 0.3454546), wk = 0.0023585 k( 387) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0023585 k( 388) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0023585 k( 389) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0023585 k( 390) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0023585 k( 391) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0023585 k( 392) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0023585 k( 393) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0023585 k( 394) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0023585 k( 395) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0023585 k( 396) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0023585 k( 397) = ( 0.2454545 -0.0000000 0.2454546), wk = 0.0023585 k( 398) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0023585 k( 399) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0023585 k( 400) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0023585 k( 401) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0023585 k( 402) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0023585 k( 403) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0023585 k( 404) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0023585 k( 405) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0023585 k( 406) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0023585 k( 407) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0023585 k( 408) = ( 0.1454545 0.0000000 0.1454545), wk = 0.0023585 k( 409) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0023585 k( 410) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0023585 k( 411) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0023585 k( 412) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0023585 k( 413) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0023585 k( 414) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0023585 k( 415) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0023585 k( 416) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0023585 k( 417) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0023585 k( 418) = ( 0.0545455 0.0000000 0.0545455), wk = 0.0023585 k( 419) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0023585 k( 420) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0023585 k( 421) = ( 0.0272727 0.0000000 0.0272727), wk = 0.0023585 k( 422) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0023585 k( 423) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0023585 k( 424) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023585 Dense grid: 38525 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 28931 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 216, 32) NL pseudopotentials 0.09 Mb ( 108, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1071) G-vector shells 0.01 Mb ( 1002) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 216, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./NaN3.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.3 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.6 secs Computing kpt #: 25 total cpu time spent up to now is 4.7 secs Computing kpt #: 26 total cpu time spent up to now is 4.9 secs Computing kpt #: 27 total cpu time spent up to now is 5.0 secs Computing kpt #: 28 total cpu time spent up to now is 5.1 secs Computing kpt #: 29 total cpu time spent up to now is 5.3 secs Computing kpt #: 30 total cpu time spent up to now is 5.4 secs Computing kpt #: 31 total cpu time spent up to now is 5.5 secs Computing kpt #: 32 total cpu time spent up to now is 5.7 secs Computing kpt #: 33 total cpu time spent up to now is 5.8 secs Computing kpt #: 34 total cpu time spent up to now is 5.9 secs Computing kpt #: 35 total cpu time spent up to now is 6.0 secs Computing kpt #: 36 total cpu time spent up to now is 6.2 secs Computing kpt #: 37 total cpu time spent up to now is 6.3 secs Computing kpt #: 38 total cpu time spent up to now is 6.4 secs Computing kpt #: 39 total cpu time spent up to now is 6.5 secs Computing kpt #: 40 total cpu time spent up to now is 6.7 secs Computing kpt #: 41 total cpu time spent up to now is 6.8 secs Computing kpt #: 42 total cpu time spent up to now is 6.9 secs Computing kpt #: 43 total cpu time spent up to now is 7.0 secs Computing kpt #: 44 total cpu time spent up to now is 7.2 secs Computing kpt #: 45 total cpu time spent up to now is 7.3 secs Computing kpt #: 46 total cpu time spent up to now is 7.4 secs Computing kpt #: 47 total cpu time spent up to now is 7.5 secs Computing kpt #: 48 total cpu time spent up to now is 7.7 secs Computing kpt #: 49 total cpu time spent up to now is 7.8 secs Computing kpt #: 50 total cpu time spent up to now is 7.9 secs Computing kpt #: 51 total cpu time spent up to now is 8.0 secs Computing kpt #: 52 total cpu time spent up to now is 8.1 secs Computing kpt #: 53 total cpu time spent up to now is 8.3 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.5 secs Computing kpt #: 56 total cpu time spent up to now is 8.6 secs Computing kpt #: 57 total cpu time spent up to now is 8.7 secs Computing kpt #: 58 total cpu time spent up to now is 8.9 secs Computing kpt #: 59 total cpu time spent up to now is 9.0 secs Computing kpt #: 60 total cpu time spent up to now is 9.1 secs Computing kpt #: 61 total cpu time spent up to now is 9.2 secs Computing kpt #: 62 total cpu time spent up to now is 9.3 secs Computing kpt #: 63 total cpu time spent up to now is 9.5 secs Computing kpt #: 64 total cpu time spent up to now is 9.6 secs Computing kpt #: 65 total cpu time spent up to now is 9.7 secs Computing kpt #: 66 total cpu time spent up to now is 9.8 secs Computing kpt #: 67 total cpu time spent up to now is 10.0 secs Computing kpt #: 68 total cpu time spent up to now is 10.1 secs Computing kpt #: 69 total cpu time spent up to now is 10.2 secs Computing kpt #: 70 total cpu time spent up to now is 10.3 secs Computing kpt #: 71 total cpu time spent up to now is 10.5 secs Computing kpt #: 72 total cpu time spent up to now is 10.6 secs Computing kpt #: 73 total cpu time spent up to now is 10.7 secs Computing kpt #: 74 total cpu time spent up to now is 10.8 secs Computing kpt #: 75 total cpu time spent up to now is 11.0 secs Computing kpt #: 76 total cpu time spent up to now is 11.1 secs Computing kpt #: 77 total cpu time spent up to now is 11.2 secs Computing kpt #: 78 total cpu time spent up to now is 11.3 secs Computing kpt #: 79 total cpu time spent up to now is 11.5 secs Computing kpt #: 80 total cpu time spent up to now is 11.6 secs Computing kpt #: 81 total cpu time spent up to now is 11.7 secs Computing kpt #: 82 total cpu time spent up to now is 11.8 secs Computing kpt #: 83 total cpu time spent up to now is 12.0 secs Computing kpt #: 84 total cpu time spent up to now is 12.1 secs Computing kpt #: 85 total cpu time spent up to now is 12.2 secs Computing kpt #: 86 total cpu time spent up to now is 12.3 secs Computing kpt #: 87 total cpu time spent up to now is 12.5 secs Computing kpt #: 88 total cpu time spent up to now is 12.6 secs Computing kpt #: 89 total cpu time spent up to now is 12.7 secs Computing kpt #: 90 total cpu time spent up to now is 12.8 secs Computing kpt #: 91 total cpu time spent up to now is 13.0 secs Computing kpt #: 92 total cpu time spent up to now is 13.1 secs Computing kpt #: 93 total cpu time spent up to now is 13.2 secs Computing kpt #: 94 total cpu time spent up to now is 13.3 secs Computing kpt #: 95 total cpu time spent up to now is 13.5 secs Computing kpt #: 96 total cpu time spent up to now is 13.6 secs Computing kpt #: 97 total cpu time spent up to now is 13.7 secs Computing kpt #: 98 total cpu time spent up to now is 13.9 secs Computing kpt #: 99 total cpu time spent up to now is 14.0 secs Computing kpt #: 100 total cpu time spent up to now is 14.1 secs Computing kpt #: 101 total cpu time spent up to now is 14.2 secs Computing kpt #: 102 total cpu time spent up to now is 14.4 secs Computing kpt #: 103 total cpu time spent up to now is 14.5 secs Computing kpt #: 104 total cpu time spent up to now is 14.6 secs Computing kpt #: 105 total cpu time spent up to now is 14.7 secs Computing kpt #: 106 total cpu time spent up to now is 14.8 secs Computing kpt #: 107 total cpu time spent up to now is 15.0 secs Computing kpt #: 108 total cpu time spent up to now is 15.1 secs Computing kpt #: 109 total cpu time spent up to now is 15.2 secs Computing kpt #: 110 total cpu time spent up to now is 15.3 secs Computing kpt #: 111 total cpu time spent up to now is 15.4 secs Computing kpt #: 112 total cpu time spent up to now is 15.6 secs Computing kpt #: 113 total cpu time spent up to now is 15.7 secs Computing kpt #: 114 total cpu time spent up to now is 15.8 secs Computing kpt #: 115 total cpu time spent up to now is 15.9 secs Computing kpt #: 116 total cpu time spent up to now is 16.0 secs Computing kpt #: 117 total cpu time spent up to now is 16.2 secs Computing kpt #: 118 total cpu time spent up to now is 16.3 secs Computing kpt #: 119 total cpu time spent up to now is 16.4 secs Computing kpt #: 120 total cpu time spent up to now is 16.6 secs Computing kpt #: 121 total cpu time spent up to now is 16.7 secs Computing kpt #: 122 total cpu time spent up to now is 16.8 secs Computing kpt #: 123 total cpu time spent up to now is 16.9 secs Computing kpt #: 124 total cpu time spent up to now is 17.0 secs Computing kpt #: 125 total cpu time spent up to now is 17.2 secs Computing kpt #: 126 total cpu time spent up to now is 17.3 secs Computing kpt #: 127 total cpu time spent up to now is 17.4 secs Computing kpt #: 128 total cpu time spent up to now is 17.5 secs Computing kpt #: 129 total cpu time spent up to now is 17.6 secs Computing kpt #: 130 total cpu time spent up to now is 17.8 secs Computing kpt #: 131 total cpu time spent up to now is 17.9 secs Computing kpt #: 132 total cpu time spent up to now is 18.0 secs Computing kpt #: 133 total cpu time spent up to now is 18.1 secs Computing kpt #: 134 total cpu time spent up to now is 18.3 secs Computing kpt #: 135 total cpu time spent up to now is 18.4 secs Computing kpt #: 136 total cpu time spent up to now is 18.5 secs Computing kpt #: 137 total cpu time spent up to now is 18.6 secs Computing kpt #: 138 total cpu time spent up to now is 18.8 secs Computing kpt #: 139 total cpu time spent up to now is 18.9 secs Computing kpt #: 140 total cpu time spent up to now is 19.0 secs Computing kpt #: 141 total cpu time spent up to now is 19.1 secs Computing kpt #: 142 total cpu time spent up to now is 19.3 secs Computing kpt #: 143 total cpu time spent up to now is 19.4 secs Computing kpt #: 144 total cpu time spent up to now is 19.5 secs Computing kpt #: 145 total cpu time spent up to now is 19.6 secs Computing kpt #: 146 total cpu time spent up to now is 19.7 secs Computing kpt #: 147 total cpu time spent up to now is 19.9 secs Computing kpt #: 148 total cpu time spent up to now is 20.0 secs Computing kpt #: 149 total cpu time spent up to now is 20.1 secs Computing kpt #: 150 total cpu time spent up to now is 20.2 secs Computing kpt #: 151 total cpu time spent up to now is 20.4 secs Computing kpt #: 152 total cpu time spent up to now is 20.5 secs Computing kpt #: 153 total cpu time spent up to now is 20.6 secs Computing kpt #: 154 total cpu time spent up to now is 20.7 secs Computing kpt #: 155 total cpu time spent up to now is 20.9 secs Computing kpt #: 156 total cpu time spent up to now is 21.0 secs Computing kpt #: 157 total cpu time spent up to now is 21.1 secs Computing kpt #: 158 total cpu time spent up to now is 21.2 secs Computing kpt #: 159 total cpu time spent up to now is 21.3 secs Computing kpt #: 160 total cpu time spent up to now is 21.4 secs Computing kpt #: 161 total cpu time spent up to now is 21.6 secs Computing kpt #: 162 total cpu time spent up to now is 21.7 secs Computing kpt #: 163 total cpu time spent up to now is 21.8 secs Computing kpt #: 164 total cpu time spent up to now is 21.9 secs Computing kpt #: 165 total cpu time spent up to now is 22.0 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.3 secs Computing kpt #: 168 total cpu time spent up to now is 22.4 secs Computing kpt #: 169 total cpu time spent up to now is 22.5 secs Computing kpt #: 170 total cpu time spent up to now is 22.6 secs Computing kpt #: 171 total cpu time spent up to now is 22.7 secs Computing kpt #: 172 total cpu time spent up to now is 22.9 secs Computing kpt #: 173 total cpu time spent up to now is 23.0 secs Computing kpt #: 174 total cpu time spent up to now is 23.1 secs Computing kpt #: 175 total cpu time spent up to now is 23.2 secs Computing kpt #: 176 total cpu time spent up to now is 23.3 secs Computing kpt #: 177 total cpu time spent up to now is 23.5 secs Computing kpt #: 178 total cpu time spent up to now is 23.6 secs Computing kpt #: 179 total cpu time spent up to now is 23.7 secs Computing kpt #: 180 total cpu time spent up to now is 23.8 secs Computing kpt #: 181 total cpu time spent up to now is 23.9 secs Computing kpt #: 182 total cpu time spent up to now is 24.0 secs Computing kpt #: 183 total cpu time spent up to now is 24.2 secs Computing kpt #: 184 total cpu time spent up to now is 24.3 secs Computing kpt #: 185 total cpu time spent up to now is 24.4 secs Computing kpt #: 186 total cpu time spent up to now is 24.5 secs Computing kpt #: 187 total cpu time spent up to now is 24.6 secs Computing kpt #: 188 total cpu time spent up to now is 24.8 secs Computing kpt #: 189 total cpu time spent up to now is 24.9 secs Computing kpt #: 190 total cpu time spent up to now is 25.0 secs Computing kpt #: 191 total cpu time spent up to now is 25.1 secs Computing kpt #: 192 total cpu time spent up to now is 25.2 secs Computing kpt #: 193 total cpu time spent up to now is 25.4 secs Computing kpt #: 194 total cpu time spent up to now is 25.5 secs Computing kpt #: 195 total cpu time spent up to now is 25.6 secs Computing kpt #: 196 total cpu time spent up to now is 25.7 secs Computing kpt #: 197 total cpu time spent up to now is 25.8 secs Computing kpt #: 198 total cpu time spent up to now is 26.0 secs Computing kpt #: 199 total cpu time spent up to now is 26.1 secs Computing kpt #: 200 total cpu time spent up to now is 26.2 secs Computing kpt #: 201 total cpu time spent up to now is 26.3 secs Computing kpt #: 202 total cpu time spent up to now is 26.4 secs Computing kpt #: 203 total cpu time spent up to now is 26.6 secs Computing kpt #: 204 total cpu time spent up to now is 26.7 secs Computing kpt #: 205 total cpu time spent up to now is 26.8 secs Computing kpt #: 206 total cpu time spent up to now is 26.9 secs Computing kpt #: 207 total cpu time spent up to now is 27.0 secs Computing kpt #: 208 total cpu time spent up to now is 27.2 secs Computing kpt #: 209 total cpu time spent up to now is 27.3 secs Computing kpt #: 210 total cpu time spent up to now is 27.4 secs Computing kpt #: 211 total cpu time spent up to now is 27.5 secs Computing kpt #: 212 total cpu time spent up to now is 27.7 secs Computing kpt #: 213 total cpu time spent up to now is 27.8 secs Computing kpt #: 214 total cpu time spent up to now is 27.9 secs Computing kpt #: 215 total cpu time spent up to now is 28.0 secs Computing kpt #: 216 total cpu time spent up to now is 28.2 secs Computing kpt #: 217 total cpu time spent up to now is 28.3 secs Computing kpt #: 218 total cpu time spent up to now is 28.5 secs Computing kpt #: 219 total cpu time spent up to now is 28.7 secs Computing kpt #: 220 total cpu time spent up to now is 28.9 secs Computing kpt #: 221 total cpu time spent up to now is 29.1 secs Computing kpt #: 222 total cpu time spent up to now is 29.2 secs Computing kpt #: 223 total cpu time spent up to now is 29.4 secs Computing kpt #: 224 total cpu time spent up to now is 29.6 secs Computing kpt #: 225 total cpu time spent up to now is 29.8 secs Computing kpt #: 226 total cpu time spent up to now is 30.0 secs Computing kpt #: 227 total cpu time spent up to now is 30.1 secs Computing kpt #: 228 total cpu time spent up to now is 30.2 secs Computing kpt #: 229 total cpu time spent up to now is 30.3 secs Computing kpt #: 230 total cpu time spent up to now is 30.5 secs Computing kpt #: 231 total cpu time spent up to now is 30.6 secs Computing kpt #: 232 total cpu time spent up to now is 30.7 secs Computing kpt #: 233 total cpu time spent up to now is 30.8 secs Computing kpt #: 234 total cpu time spent up to now is 31.0 secs Computing kpt #: 235 total cpu time spent up to now is 31.1 secs Computing kpt #: 236 total cpu time spent up to now is 31.2 secs Computing kpt #: 237 total cpu time spent up to now is 31.3 secs Computing kpt #: 238 total cpu time spent up to now is 31.5 secs Computing kpt #: 239 total cpu time spent up to now is 31.6 secs Computing kpt #: 240 total cpu time spent up to now is 31.7 secs Computing kpt #: 241 total cpu time spent up to now is 31.9 secs Computing kpt #: 242 total cpu time spent up to now is 32.0 secs Computing kpt #: 243 total cpu time spent up to now is 32.1 secs Computing kpt #: 244 total cpu time spent up to now is 32.4 secs Computing kpt #: 245 total cpu time spent up to now is 32.5 secs Computing kpt #: 246 total cpu time spent up to now is 32.6 secs Computing kpt #: 247 total cpu time spent up to now is 32.8 secs Computing kpt #: 248 total cpu time spent up to now is 32.9 secs Computing kpt #: 249 total cpu time spent up to now is 33.0 secs Computing kpt #: 250 total cpu time spent up to now is 33.2 secs Computing kpt #: 251 total cpu time spent up to now is 33.3 secs Computing kpt #: 252 total cpu time spent up to now is 33.4 secs Computing kpt #: 253 total cpu time spent up to now is 33.5 secs Computing kpt #: 254 total cpu time spent up to now is 33.7 secs Computing kpt #: 255 total cpu time spent up to now is 33.8 secs Computing kpt #: 256 total cpu time spent up to now is 33.9 secs Computing kpt #: 257 total cpu time spent up to now is 34.0 secs Computing kpt #: 258 total cpu time spent up to now is 34.2 secs Computing kpt #: 259 total cpu time spent up to now is 34.3 secs Computing kpt #: 260 total cpu time spent up to now is 34.4 secs Computing kpt #: 261 total cpu time spent up to now is 34.5 secs Computing kpt #: 262 total cpu time spent up to now is 34.7 secs Computing kpt #: 263 total cpu time spent up to now is 34.8 secs Computing kpt #: 264 total cpu time spent up to now is 34.9 secs Computing kpt #: 265 total cpu time spent up to now is 35.0 secs Computing kpt #: 266 total cpu time spent up to now is 35.1 secs Computing kpt #: 267 total cpu time spent up to now is 35.3 secs Computing kpt #: 268 total cpu time spent up to now is 35.4 secs Computing kpt #: 269 total cpu time spent up to now is 35.5 secs Computing kpt #: 270 total cpu time spent up to now is 35.6 secs Computing kpt #: 271 total cpu time spent up to now is 35.7 secs Computing kpt #: 272 total cpu time spent up to now is 35.9 secs Computing kpt #: 273 total cpu time spent up to now is 36.0 secs Computing kpt #: 274 total cpu time spent up to now is 36.1 secs Computing kpt #: 275 total cpu time spent up to now is 36.3 secs Computing kpt #: 276 total cpu time spent up to now is 36.4 secs Computing kpt #: 277 total cpu time spent up to now is 36.5 secs Computing kpt #: 278 total cpu time spent up to now is 36.6 secs Computing kpt #: 279 total cpu time spent up to now is 36.8 secs Computing kpt #: 280 total cpu time spent up to now is 36.9 secs Computing kpt #: 281 total cpu time spent up to now is 37.0 secs Computing kpt #: 282 total cpu time spent up to now is 37.2 secs Computing kpt #: 283 total cpu time spent up to now is 37.3 secs Computing kpt #: 284 total cpu time spent up to now is 37.4 secs Computing kpt #: 285 total cpu time spent up to now is 37.6 secs Computing kpt #: 286 total cpu time spent up to now is 37.7 secs Computing kpt #: 287 total cpu time spent up to now is 37.8 secs Computing kpt #: 288 total cpu time spent up to now is 38.0 secs Computing kpt #: 289 total cpu time spent up to now is 38.1 secs Computing kpt #: 290 total cpu time spent up to now is 38.2 secs Computing kpt #: 291 total cpu time spent up to now is 38.4 secs Computing kpt #: 292 total cpu time spent up to now is 38.5 secs Computing kpt #: 293 total cpu time spent up to now is 38.6 secs Computing kpt #: 294 total cpu time spent up to now is 38.8 secs Computing kpt #: 295 total cpu time spent up to now is 38.9 secs Computing kpt #: 296 total cpu time spent up to now is 39.0 secs Computing kpt #: 297 total cpu time spent up to now is 39.2 secs Computing kpt #: 298 total cpu time spent up to now is 39.3 secs Computing kpt #: 299 total cpu time spent up to now is 39.4 secs Computing kpt #: 300 total cpu time spent up to now is 39.6 secs Computing kpt #: 301 total cpu time spent up to now is 39.7 secs Computing kpt #: 302 total cpu time spent up to now is 39.8 secs Computing kpt #: 303 total cpu time spent up to now is 40.0 secs Computing kpt #: 304 total cpu time spent up to now is 40.1 secs Computing kpt #: 305 total cpu time spent up to now is 40.3 secs Computing kpt #: 306 total cpu time spent up to now is 40.4 secs Computing kpt #: 307 total cpu time spent up to now is 40.5 secs Computing kpt #: 308 total cpu time spent up to now is 40.7 secs Computing kpt #: 309 total cpu time spent up to now is 40.8 secs Computing kpt #: 310 total cpu time spent up to now is 40.9 secs Computing kpt #: 311 total cpu time spent up to now is 41.1 secs Computing kpt #: 312 total cpu time spent up to now is 41.2 secs Computing kpt #: 313 total cpu time spent up to now is 41.3 secs Computing kpt #: 314 total cpu time spent up to now is 41.5 secs Computing kpt #: 315 total cpu time spent up to now is 41.6 secs Computing kpt #: 316 total cpu time spent up to now is 41.7 secs Computing kpt #: 317 total cpu time spent up to now is 41.8 secs Computing kpt #: 318 total cpu time spent up to now is 42.0 secs Computing kpt #: 319 total cpu time spent up to now is 42.1 secs Computing kpt #: 320 total cpu time spent up to now is 42.2 secs Computing kpt #: 321 total cpu time spent up to now is 42.4 secs Computing kpt #: 322 total cpu time spent up to now is 42.5 secs Computing kpt #: 323 total cpu time spent up to now is 42.6 secs Computing kpt #: 324 total cpu time spent up to now is 42.8 secs Computing kpt #: 325 total cpu time spent up to now is 42.9 secs Computing kpt #: 326 total cpu time spent up to now is 43.1 secs Computing kpt #: 327 total cpu time spent up to now is 43.2 secs Computing kpt #: 328 total cpu time spent up to now is 43.3 secs Computing kpt #: 329 total cpu time spent up to now is 43.5 secs Computing kpt #: 330 total cpu time spent up to now is 43.6 secs Computing kpt #: 331 total cpu time spent up to now is 43.7 secs Computing kpt #: 332 total cpu time spent up to now is 43.9 secs Computing kpt #: 333 total cpu time spent up to now is 44.0 secs Computing kpt #: 334 total cpu time spent up to now is 44.1 secs Computing kpt #: 335 total cpu time spent up to now is 44.3 secs Computing kpt #: 336 total cpu time spent up to now is 44.4 secs Computing kpt #: 337 total cpu time spent up to now is 44.5 secs Computing kpt #: 338 total cpu time spent up to now is 44.7 secs Computing kpt #: 339 total cpu time spent up to now is 44.8 secs Computing kpt #: 340 total cpu time spent up to now is 44.9 secs Computing kpt #: 341 total cpu time spent up to now is 45.1 secs Computing kpt #: 342 total cpu time spent up to now is 45.2 secs Computing kpt #: 343 total cpu time spent up to now is 45.3 secs Computing kpt #: 344 total cpu time spent up to now is 45.5 secs Computing kpt #: 345 total cpu time spent up to now is 45.6 secs Computing kpt #: 346 total cpu time spent up to now is 45.7 secs Computing kpt #: 347 total cpu time spent up to now is 45.8 secs Computing kpt #: 348 total cpu time spent up to now is 46.0 secs Computing kpt #: 349 total cpu time spent up to now is 46.1 secs Computing kpt #: 350 total cpu time spent up to now is 46.2 secs Computing kpt #: 351 total cpu time spent up to now is 46.4 secs Computing kpt #: 352 total cpu time spent up to now is 46.5 secs Computing kpt #: 353 total cpu time spent up to now is 46.6 secs Computing kpt #: 354 total cpu time spent up to now is 46.8 secs Computing kpt #: 355 total cpu time spent up to now is 46.9 secs Computing kpt #: 356 total cpu time spent up to now is 47.0 secs Computing kpt #: 357 total cpu time spent up to now is 47.2 secs Computing kpt #: 358 total cpu time spent up to now is 47.3 secs Computing kpt #: 359 total cpu time spent up to now is 47.4 secs Computing kpt #: 360 total cpu time spent up to now is 47.6 secs Computing kpt #: 361 total cpu time spent up to now is 47.7 secs Computing kpt #: 362 total cpu time spent up to now is 47.8 secs Computing kpt #: 363 total cpu time spent up to now is 48.0 secs Computing kpt #: 364 total cpu time spent up to now is 48.1 secs Computing kpt #: 365 total cpu time spent up to now is 48.2 secs Computing kpt #: 366 total cpu time spent up to now is 48.3 secs Computing kpt #: 367 total cpu time spent up to now is 48.4 secs Computing kpt #: 368 total cpu time spent up to now is 48.6 secs Computing kpt #: 369 total cpu time spent up to now is 48.7 secs Computing kpt #: 370 total cpu time spent up to now is 48.8 secs Computing kpt #: 371 total cpu time spent up to now is 48.9 secs Computing kpt #: 372 total cpu time spent up to now is 49.1 secs Computing kpt #: 373 total cpu time spent up to now is 49.2 secs Computing kpt #: 374 total cpu time spent up to now is 49.3 secs Computing kpt #: 375 total cpu time spent up to now is 49.4 secs Computing kpt #: 376 total cpu time spent up to now is 49.6 secs Computing kpt #: 377 total cpu time spent up to now is 49.7 secs Computing kpt #: 378 total cpu time spent up to now is 49.8 secs Computing kpt #: 379 total cpu time spent up to now is 49.9 secs Computing kpt #: 380 total cpu time spent up to now is 50.1 secs Computing kpt #: 381 total cpu time spent up to now is 50.2 secs Computing kpt #: 382 total cpu time spent up to now is 50.3 secs Computing kpt #: 383 total cpu time spent up to now is 50.5 secs Computing kpt #: 384 total cpu time spent up to now is 50.6 secs Computing kpt #: 385 total cpu time spent up to now is 50.7 secs Computing kpt #: 386 total cpu time spent up to now is 50.9 secs Computing kpt #: 387 total cpu time spent up to now is 51.0 secs Computing kpt #: 388 total cpu time spent up to now is 51.1 secs Computing kpt #: 389 total cpu time spent up to now is 51.3 secs Computing kpt #: 390 total cpu time spent up to now is 51.4 secs Computing kpt #: 391 total cpu time spent up to now is 51.5 secs Computing kpt #: 392 total cpu time spent up to now is 51.7 secs Computing kpt #: 393 total cpu time spent up to now is 51.8 secs Computing kpt #: 394 total cpu time spent up to now is 51.9 secs Computing kpt #: 395 total cpu time spent up to now is 52.1 secs Computing kpt #: 396 total cpu time spent up to now is 52.2 secs Computing kpt #: 397 total cpu time spent up to now is 52.3 secs Computing kpt #: 398 total cpu time spent up to now is 52.5 secs Computing kpt #: 399 total cpu time spent up to now is 52.6 secs Computing kpt #: 400 total cpu time spent up to now is 52.7 secs Computing kpt #: 401 total cpu time spent up to now is 52.9 secs Computing kpt #: 402 total cpu time spent up to now is 53.0 secs Computing kpt #: 403 total cpu time spent up to now is 53.1 secs Computing kpt #: 404 total cpu time spent up to now is 53.3 secs Computing kpt #: 405 total cpu time spent up to now is 53.4 secs Computing kpt #: 406 total cpu time spent up to now is 53.5 secs Computing kpt #: 407 total cpu time spent up to now is 53.7 secs Computing kpt #: 408 total cpu time spent up to now is 53.8 secs Computing kpt #: 409 total cpu time spent up to now is 53.9 secs Computing kpt #: 410 total cpu time spent up to now is 54.1 secs Computing kpt #: 411 total cpu time spent up to now is 54.2 secs Computing kpt #: 412 total cpu time spent up to now is 54.3 secs Computing kpt #: 413 total cpu time spent up to now is 54.5 secs Computing kpt #: 414 total cpu time spent up to now is 54.6 secs Computing kpt #: 415 total cpu time spent up to now is 54.7 secs Computing kpt #: 416 total cpu time spent up to now is 54.9 secs Computing kpt #: 417 total cpu time spent up to now is 55.0 secs Computing kpt #: 418 total cpu time spent up to now is 55.2 secs Computing kpt #: 419 total cpu time spent up to now is 55.3 secs Computing kpt #: 420 total cpu time spent up to now is 55.4 secs Computing kpt #: 421 total cpu time spent up to now is 55.6 secs Computing kpt #: 422 total cpu time spent up to now is 55.7 secs Computing kpt #: 423 total cpu time spent up to now is 55.8 secs Computing kpt #: 424 total cpu time spent up to now is 55.9 secs ethr = 4.17E-08, avg # of iterations = 7.8 total cpu time spent up to now is 55.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1689 -13.1689 -9.5271 -9.5271 -8.2432 -8.2432 -1.6611 -1.6611 -0.7482 -0.7482 0.8074 0.8074 1.3314 1.3314 1.5676 1.5676 1.9580 1.9580 2.5801 2.5801 3.9788 3.9788 5.4819 5.4819 k = 0.0093 0.0054-0.0042 ( 3619 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4690 -20.4690 -20.3562 -20.3562 -13.1686 -13.1686 -9.5271 -9.5271 -8.2432 -8.2432 -1.6614 -1.6614 -0.7477 -0.7477 0.8050 0.8050 1.3310 1.3310 1.5677 1.5677 1.9576 1.9576 2.5806 2.5806 3.9780 3.9780 5.4817 5.4817 k = 0.0185 0.0107-0.0084 ( 3621 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4691 -20.4691 -20.3562 -20.3562 -13.1675 -13.1675 -9.5270 -9.5270 -8.2431 -8.2431 -1.6622 -1.6622 -0.7463 -0.7463 0.7978 0.7978 1.3301 1.3301 1.5676 1.5676 1.9565 1.9565 2.5818 2.5818 3.9756 3.9756 5.4809 5.4809 k = 0.0278 0.0161-0.0126 ( 3620 PWs) bands (ev): -48.5377 -48.5377 -21.0915 -21.0915 -20.4691 -20.4691 -20.3563 -20.3563 -13.1658 -13.1658 -9.5270 -9.5270 -8.2431 -8.2431 -1.6636 -1.6636 -0.7440 -0.7440 0.7860 0.7860 1.3285 1.3285 1.5676 1.5676 1.9547 1.9547 2.5840 2.5840 3.9716 3.9716 5.4797 5.4797 k = 0.0370 0.0215-0.0168 ( 3622 PWs) bands (ev): -48.5377 -48.5377 -21.0916 -21.0916 -20.4692 -20.4692 -20.3564 -20.3564 -13.1633 -13.1633 -9.5269 -9.5269 -8.2430 -8.2430 -1.6656 -1.6656 -0.7407 -0.7407 0.7695 0.7695 1.3262 1.3262 1.5675 1.5675 1.9521 1.9521 2.5870 2.5870 3.9661 3.9661 5.4780 5.4780 k = 0.0463 0.0268-0.0210 ( 3624 PWs) bands (ev): -48.5377 -48.5377 -21.0917 -21.0917 -20.4694 -20.4694 -20.3566 -20.3566 -13.1602 -13.1602 -9.5268 -9.5268 -8.2428 -8.2428 -1.6681 -1.6681 -0.7364 -0.7364 0.7486 0.7486 1.3233 1.3233 1.5674 1.5674 1.9487 1.9487 2.5907 2.5907 3.9590 3.9590 5.4758 5.4758 k = 0.0556 0.0322-0.0252 ( 3624 PWs) bands (ev): -48.5377 -48.5377 -21.0919 -21.0919 -20.4695 -20.4695 -20.3568 -20.3568 -13.1563 -13.1563 -9.5267 -9.5267 -8.2427 -8.2427 -1.6712 -1.6712 -0.7313 -0.7313 0.7235 0.7235 1.3199 1.3199 1.5673 1.5673 1.9446 1.9446 2.5953 2.5953 3.9505 3.9505 5.4731 5.4731 k = 0.0648 0.0376-0.0294 ( 3612 PWs) bands (ev): -48.5376 -48.5376 -21.0921 -21.0921 -20.4696 -20.4696 -20.3569 -20.3569 -13.1519 -13.1519 -9.5266 -9.5266 -8.2425 -8.2425 -1.6748 -1.6748 -0.7252 -0.7252 0.6942 0.6942 1.3158 1.3158 1.5672 1.5672 1.9395 1.9395 2.6007 2.6007 3.9406 3.9406 5.4700 5.4700 k = 0.0741 0.0429-0.0335 ( 3610 PWs) bands (ev): -48.5376 -48.5376 -21.0923 -21.0923 -20.4698 -20.4698 -20.3572 -20.3572 -13.1467 -13.1467 -9.5265 -9.5265 -8.2423 -8.2423 -1.6789 -1.6789 -0.7182 -0.7182 0.6611 0.6611 1.3112 1.3112 1.5671 1.5671 1.9336 1.9336 2.6068 2.6068 3.9294 3.9294 5.4664 5.4664 k = 0.0833 0.0483-0.0377 ( 3612 PWs) bands (ev): -48.5376 -48.5376 -21.0925 -21.0925 -20.4700 -20.4700 -20.3574 -20.3574 -13.1409 -13.1409 -9.5263 -9.5263 -8.2421 -8.2421 -1.6835 -1.6835 -0.7104 -0.7104 0.6244 0.6244 1.3060 1.3060 1.5669 1.5669 1.9268 1.9268 2.6135 2.6135 3.9171 3.9171 5.4624 5.4624 k = 0.0926 0.0537-0.0419 ( 3613 PWs) bands (ev): -48.5375 -48.5375 -21.0928 -21.0928 -20.4703 -20.4703 -20.3577 -20.3577 -13.1345 -13.1345 -9.5260 -9.5260 -8.2419 -8.2419 -1.6886 -1.6886 -0.7017 -0.7017 0.5842 0.5842 1.3002 1.3002 1.5668 1.5668 1.9190 1.9190 2.6209 2.6209 3.9036 3.9036 5.4579 5.4579 k = 0.1019 0.0590-0.0461 ( 3615 PWs) bands (ev): -48.5375 -48.5375 -21.0932 -21.0932 -20.4706 -20.4706 -20.3581 -20.3581 -13.1275 -13.1275 -9.5258 -9.5258 -8.2417 -8.2417 -1.6941 -1.6941 -0.6922 -0.6922 0.5410 0.5410 1.2939 1.2939 1.5666 1.5666 1.9103 1.9103 2.6289 2.6289 3.8890 3.8890 5.4530 5.4530 k = 0.1111 0.0644-0.0503 ( 3620 PWs) bands (ev): -48.5375 -48.5375 -21.0935 -21.0935 -20.4709 -20.4709 -20.3584 -20.3584 -13.1199 -13.1199 -9.5255 -9.5255 -8.2415 -8.2415 -1.7001 -1.7001 -0.6818 -0.6818 0.4950 0.4950 1.2871 1.2871 1.5663 1.5663 1.9006 1.9006 2.6375 2.6375 3.8736 3.8736 5.4477 5.4477 k = 0.1204 0.0698-0.0545 ( 3608 PWs) bands (ev): -48.5374 -48.5374 -21.0938 -21.0938 -20.4711 -20.4711 -20.3587 -20.3587 -13.1117 -13.1117 -9.5251 -9.5251 -8.2413 -8.2413 -1.7065 -1.7065 -0.6706 -0.6706 0.4465 0.4465 1.2799 1.2799 1.5661 1.5661 1.8899 1.8899 2.6465 2.6465 3.8573 3.8573 5.4421 5.4421 k = 0.1296 0.0752-0.0587 ( 3616 PWs) bands (ev): -48.5374 -48.5374 -21.0943 -21.0943 -20.4715 -20.4715 -20.3592 -20.3592 -13.1030 -13.1030 -9.5247 -9.5247 -8.2412 -8.2412 -1.7133 -1.7133 -0.6588 -0.6588 0.3958 0.3958 1.2722 1.2722 1.5659 1.5659 1.8783 1.8783 2.6559 2.6559 3.8403 3.8403 5.4361 5.4361 k = 0.1389 0.0805-0.0629 ( 3616 PWs) bands (ev): -48.5373 -48.5373 -21.0947 -21.0947 -20.4718 -20.4718 -20.3596 -20.3596 -13.0938 -13.0938 -9.5243 -9.5243 -8.2410 -8.2410 -1.7204 -1.7204 -0.6462 -0.6462 0.3431 0.3431 1.2640 1.2640 1.5656 1.5656 1.8657 1.8657 2.6657 2.6657 3.8227 3.8227 5.4298 5.4298 k = 0.1481 0.0859-0.0671 ( 3614 PWs) bands (ev): -48.5373 -48.5373 -21.0951 -21.0951 -20.4721 -20.4721 -20.3600 -20.3600 -13.0841 -13.0841 -9.5238 -9.5238 -8.2408 -8.2408 -1.7279 -1.7279 -0.6331 -0.6331 0.2888 0.2888 1.2554 1.2554 1.5653 1.5653 1.8522 1.8522 2.6758 2.6758 3.8045 3.8045 5.4232 5.4232 k = 0.1574 0.0913-0.0713 ( 3612 PWs) bands (ev): -48.5372 -48.5372 -21.0955 -21.0955 -20.4725 -20.4725 -20.3605 -20.3605 -13.0739 -13.0739 -9.5232 -9.5232 -8.2407 -8.2407 -1.7357 -1.7357 -0.6194 -0.6194 0.2333 0.2333 1.2464 1.2464 1.5650 1.5650 1.8379 1.8379 2.6861 2.6861 3.7860 3.7860 5.4162 5.4162 k = 0.1667 0.0966-0.0755 ( 3614 PWs) bands (ev): -48.5372 -48.5372 -21.0960 -21.0960 -20.4729 -20.4729 -20.3610 -20.3610 -13.0634 -13.0634 -9.5226 -9.5226 -8.2407 -8.2407 -1.7437 -1.7437 -0.6053 -0.6053 0.1767 0.1767 1.2370 1.2370 1.5647 1.5647 1.8226 1.8226 2.6966 2.6966 3.7672 3.7672 5.4091 5.4091 k = 0.1759 0.1020-0.0797 ( 3609 PWs) bands (ev): -48.5371 -48.5371 -21.0965 -21.0965 -20.4733 -20.4733 -20.3614 -20.3614 -13.0524 -13.0524 -9.5219 -9.5219 -8.2406 -8.2406 -1.7520 -1.7520 -0.5909 -0.5909 0.1196 0.1196 1.2273 1.2273 1.5644 1.5644 1.8066 1.8066 2.7071 2.7071 3.7481 3.7481 5.4016 5.4016 k = 0.1852 0.1074-0.0839 ( 3607 PWs) bands (ev): -48.5370 -48.5370 -21.0969 -21.0969 -20.4737 -20.4737 -20.3619 -20.3619 -13.0410 -13.0410 -9.5212 -9.5212 -8.2406 -8.2406 -1.7606 -1.7606 -0.5765 -0.5765 0.0623 0.0623 1.2172 1.2172 1.5640 1.5640 1.7899 1.7899 2.7176 2.7176 3.7290 3.7290 5.3940 5.3940 k = 0.1944 0.1127-0.0881 ( 3603 PWs) bands (ev): -48.5370 -48.5370 -21.0975 -21.0975 -20.4741 -20.4741 -20.3624 -20.3624 -13.0294 -13.0294 -9.5204 -9.5204 -8.2406 -8.2406 -1.7693 -1.7693 -0.5623 -0.5623 0.0052 0.0052 1.2067 1.2067 1.5637 1.5637 1.7725 1.7725 2.7281 2.7281 3.7099 3.7099 5.3862 5.3862 k = 0.2037 0.1181-0.0923 ( 3604 PWs) bands (ev): -48.5369 -48.5369 -21.0980 -21.0980 -20.4745 -20.4745 -20.3629 -20.3629 -13.0175 -13.0175 -9.5195 -9.5195 -8.2407 -8.2407 -1.7782 -1.7782 -0.5487 -0.5487 -0.0510 -0.0510 1.1959 1.1959 1.5633 1.5633 1.7545 1.7545 2.7383 2.7383 3.6909 3.6909 5.3782 5.3782 k = 0.2130 0.1235-0.0965 ( 3600 PWs) bands (ev): -48.5368 -48.5368 -21.0985 -21.0985 -20.4749 -20.4749 -20.3634 -20.3634 -13.0053 -13.0053 -9.5186 -9.5186 -8.2408 -8.2408 -1.7872 -1.7872 -0.5364 -0.5364 -0.1054 -0.1054 1.1848 1.1848 1.5629 1.5629 1.7361 1.7361 2.7483 2.7483 3.6722 3.6722 5.3700 5.3700 k = 0.2222 0.1288-0.1006 ( 3609 PWs) bands (ev): -48.5368 -48.5368 -21.0991 -21.0991 -20.4754 -20.4754 -20.3640 -20.3640 -12.9929 -12.9929 -9.5176 -9.5176 -8.2410 -8.2410 -1.7963 -1.7963 -0.5266 -0.5266 -0.1569 -0.1569 1.1734 1.1734 1.5625 1.5625 1.7172 1.7172 2.7579 2.7579 3.6538 3.6538 5.3618 5.3618 k = 0.2315 0.1342-0.1048 ( 3606 PWs) bands (ev): -48.5367 -48.5367 -21.0997 -21.0997 -20.4758 -20.4758 -20.3645 -20.3645 -12.9803 -12.9803 -9.5166 -9.5166 -8.2412 -8.2412 -1.8054 -1.8054 -0.5209 -0.5209 -0.2036 -0.2036 1.1617 1.1617 1.5620 1.5620 1.6981 1.6981 2.7671 2.7671 3.6358 3.6358 5.3534 5.3534 k = 0.2407 0.1396-0.1090 ( 3602 PWs) bands (ev): -48.5366 -48.5366 -21.1002 -21.1002 -20.4762 -20.4762 -20.3650 -20.3650 -12.9676 -12.9676 -9.5155 -9.5155 -8.2414 -8.2414 -1.8146 -1.8146 -0.5220 -0.5220 -0.2427 -0.2427 1.1497 1.1497 1.5616 1.5616 1.6789 1.6789 2.7758 2.7758 3.6184 3.6184 5.3451 5.3451 k = 0.2500 0.1449-0.1132 ( 3602 PWs) bands (ev): -48.5366 -48.5366 -21.1008 -21.1008 -20.4766 -20.4766 -20.3655 -20.3655 -12.9549 -12.9549 -9.5143 -9.5143 -8.2417 -8.2417 -1.8238 -1.8238 -0.5329 -0.5329 -0.2709 -0.2709 1.1374 1.1374 1.5612 1.5612 1.6595 1.6595 2.7839 2.7839 3.6016 3.6016 5.3367 5.3367 k = 0.2593 0.1503-0.1174 ( 3604 PWs) bands (ev): -48.5365 -48.5365 -21.1014 -21.1014 -20.4771 -20.4771 -20.3660 -20.3660 -12.9420 -12.9420 -9.5131 -9.5131 -8.2421 -8.2421 -1.8329 -1.8329 -0.5555 -0.5555 -0.2865 -0.2865 1.1248 1.1248 1.5607 1.5607 1.6402 1.6402 2.7913 2.7913 3.5855 3.5855 5.3283 5.3283 k = 0.2685 0.1557-0.1216 ( 3609 PWs) bands (ev): -48.5364 -48.5364 -21.1020 -21.1020 -20.4775 -20.4775 -20.3665 -20.3665 -12.9292 -12.9292 -9.5119 -9.5119 -8.2424 -8.2424 -1.8420 -1.8420 -0.5886 -0.5886 -0.2905 -0.2905 1.1120 1.1120 1.5602 1.5602 1.6210 1.6210 2.7980 2.7980 3.5703 3.5703 5.3199 5.3199 k = 0.2778 0.1610-0.1258 ( 3610 PWs) bands (ev): -48.5364 -48.5364 -21.1026 -21.1026 -20.4779 -20.4779 -20.3670 -20.3670 -12.9165 -12.9165 -9.5106 -9.5106 -8.2429 -8.2429 -1.8510 -1.8510 -0.6291 -0.6291 -0.2859 -0.2859 1.0991 1.0991 1.5597 1.5597 1.6022 1.6022 2.8038 2.8038 3.5559 3.5559 5.3116 5.3116 k = 0.2870 0.1664-0.1300 ( 3607 PWs) bands (ev): -48.5363 -48.5363 -21.1032 -21.1032 -20.4784 -20.4784 -20.3675 -20.3675 -12.9038 -12.9038 -9.5092 -9.5092 -8.2433 -8.2433 -1.8598 -1.8598 -0.6737 -0.6737 -0.2758 -0.2758 1.0859 1.0859 1.5590 1.5590 1.5839 1.5839 2.8088 2.8088 3.5426 3.5426 5.3034 5.3034 k = 0.2963 0.1718-0.1342 ( 3602 PWs) bands (ev): -48.5362 -48.5362 -21.1037 -21.1037 -20.4787 -20.4787 -20.3680 -20.3680 -12.8912 -12.8912 -9.5079 -9.5079 -8.2438 -8.2438 -1.8686 -1.8686 -0.7204 -0.7204 -0.2623 -0.2623 1.0726 1.0726 1.5572 1.5572 1.5671 1.5671 2.8128 2.8128 3.5303 3.5303 5.2953 5.2953 k = 0.3056 0.1771-0.1384 ( 3603 PWs) bands (ev): -48.5362 -48.5362 -21.1043 -21.1043 -20.4792 -20.4792 -20.3684 -20.3684 -12.8788 -12.8788 -9.5065 -9.5065 -8.2443 -8.2443 -1.8771 -1.8771 -0.7679 -0.7679 -0.2468 -0.2468 1.0592 1.0592 1.5461 1.5461 1.5601 1.5601 2.8159 2.8159 3.5190 3.5190 5.2873 5.2873 k = 0.3148 0.1825-0.1426 ( 3603 PWs) bands (ev): -48.5361 -48.5361 -21.1049 -21.1049 -20.4795 -20.4795 -20.3689 -20.3689 -12.8667 -12.8667 -9.5051 -9.5051 -8.2449 -8.2449 -1.8854 -1.8854 -0.8151 -0.8151 -0.2300 -0.2300 1.0457 1.0457 1.5298 1.5298 1.5590 1.5590 2.8181 2.8181 3.5089 3.5089 5.2795 5.2795 k = 0.3241 0.1879-0.1468 ( 3606 PWs) bands (ev): -48.5361 -48.5361 -21.1054 -21.1054 -20.4799 -20.4799 -20.3694 -20.3694 -12.8548 -12.8548 -9.5037 -9.5037 -8.2454 -8.2454 -1.8935 -1.8935 -0.8615 -0.8615 -0.2126 -0.2126 1.0323 1.0323 1.5136 1.5136 1.5584 1.5584 2.8193 2.8193 3.4999 3.4999 5.2720 5.2720 k = 0.3333 0.1932-0.1510 ( 3614 PWs) bands (ev): -48.5360 -48.5360 -21.1060 -21.1060 -20.4804 -20.4804 -20.3698 -20.3698 -12.8432 -12.8432 -9.5023 -9.5023 -8.2460 -8.2460 -1.9014 -1.9014 -0.9068 -0.9068 -0.1948 -0.1948 1.0190 1.0190 1.4980 1.4980 1.5579 1.5579 2.8195 2.8195 3.4920 3.4920 5.2646 5.2646 k = 0.3426 0.1986-0.1552 ( 3616 PWs) bands (ev): -48.5360 -48.5360 -21.1065 -21.1065 -20.4807 -20.4807 -20.3703 -20.3703 -12.8320 -12.8320 -9.5009 -9.5009 -8.2466 -8.2466 -1.9090 -1.9090 -0.9507 -0.9507 -0.1771 -0.1771 1.0058 1.0058 1.4832 1.4832 1.5574 1.5574 2.8190 2.8190 3.4852 3.4852 5.2575 5.2575 k = 0.3519 0.2040-0.1594 ( 3619 PWs) bands (ev): -48.5359 -48.5359 -21.1070 -21.1070 -20.4811 -20.4811 -20.3707 -20.3707 -12.8211 -12.8211 -9.4995 -9.4995 -8.2472 -8.2472 -1.9162 -1.9162 -0.9928 -0.9928 -0.1596 -0.1596 0.9929 0.9929 1.4692 1.4692 1.5570 1.5570 2.8176 2.8176 3.4794 3.4794 5.2506 5.2506 k = 0.3611 0.2093-0.1635 ( 3609 PWs) bands (ev): -48.5359 -48.5359 -21.1075 -21.1075 -20.4814 -20.4814 -20.3710 -20.3710 -12.8107 -12.8107 -9.4982 -9.4982 -8.2478 -8.2478 -1.9231 -1.9231 -1.0330 -1.0330 -0.1424 -0.1424 0.9803 0.9803 1.4560 1.4560 1.5566 1.5566 2.8156 2.8156 3.4746 3.4746 5.2441 5.2441 k = 0.3704 0.2147-0.1677 ( 3611 PWs) bands (ev): -48.5358 -48.5358 -21.1079 -21.1079 -20.4817 -20.4817 -20.3713 -20.3713 -12.8007 -12.8007 -9.4969 -9.4969 -8.2483 -8.2483 -1.9297 -1.9297 -1.0712 -1.0712 -0.1258 -0.1258 0.9681 0.9681 1.4436 1.4436 1.5563 1.5563 2.8129 2.8129 3.4707 3.4707 5.2379 5.2379 k = 0.3796 0.2201-0.1719 ( 3620 PWs) bands (ev): -48.5358 -48.5358 -21.1084 -21.1084 -20.4820 -20.4820 -20.3717 -20.3717 -12.7913 -12.7913 -9.4956 -9.4956 -8.2489 -8.2489 -1.9359 -1.9359 -1.1072 -1.1072 -0.1099 -0.1099 0.9564 0.9564 1.4321 1.4321 1.5559 1.5559 2.8097 2.8097 3.4675 3.4675 5.2320 5.2320 k = 0.3889 0.2255-0.1761 ( 3622 PWs) bands (ev): -48.5357 -48.5357 -21.1088 -21.1088 -20.4823 -20.4823 -20.3720 -20.3720 -12.7824 -12.7824 -9.4944 -9.4944 -8.2495 -8.2495 -1.9418 -1.9418 -1.1410 -1.1410 -0.0948 -0.0948 0.9453 0.9453 1.4214 1.4214 1.5556 1.5556 2.8061 2.8061 3.4652 3.4652 5.2264 5.2264 k = 0.3981 0.2308-0.1803 ( 3625 PWs) bands (ev): -48.5357 -48.5357 -21.1092 -21.1092 -20.4826 -20.4826 -20.3724 -20.3724 -12.7741 -12.7741 -9.4933 -9.4933 -8.2500 -8.2500 -1.9472 -1.9472 -1.1724 -1.1724 -0.0805 -0.0805 0.9348 0.9348 1.4116 1.4116 1.5553 1.5553 2.8023 2.8023 3.4634 3.4634 5.2212 5.2212 k = 0.4074 0.2362-0.1845 ( 3621 PWs) bands (ev): -48.5356 -48.5356 -21.1096 -21.1096 -20.4828 -20.4828 -20.3726 -20.3726 -12.7663 -12.7663 -9.4922 -9.4922 -8.2505 -8.2505 -1.9522 -1.9522 -1.2013 -1.2013 -0.0673 -0.0673 0.9251 0.9251 1.4027 1.4027 1.5550 1.5550 2.7984 2.7984 3.4622 3.4622 5.2165 5.2165 k = 0.4167 0.2416-0.1887 ( 3621 PWs) bands (ev): -48.5356 -48.5356 -21.1099 -21.1099 -20.4830 -20.4830 -20.3728 -20.3728 -12.7593 -12.7593 -9.4912 -9.4912 -8.2510 -8.2510 -1.9568 -1.9568 -1.2276 -1.2276 -0.0551 -0.0551 0.9161 0.9161 1.3947 1.3947 1.5548 1.5548 2.7944 2.7944 3.4614 3.4614 5.2121 5.2121 k = 0.4259 0.2469-0.1929 ( 3620 PWs) bands (ev): -48.5356 -48.5356 -21.1102 -21.1102 -20.4832 -20.4832 -20.3731 -20.3731 -12.7529 -12.7529 -9.4903 -9.4903 -8.2514 -8.2514 -1.9609 -1.9609 -1.2514 -1.2514 -0.0440 -0.0440 0.9080 0.9080 1.3875 1.3875 1.5545 1.5545 2.7905 2.7905 3.4609 3.4609 5.2081 5.2081 k = 0.4352 0.2523-0.1971 ( 3615 PWs) bands (ev): -48.5355 -48.5355 -21.1104 -21.1104 -20.4834 -20.4834 -20.3732 -20.3732 -12.7471 -12.7471 -9.4895 -9.4895 -8.2518 -8.2518 -1.9646 -1.9646 -1.2725 -1.2725 -0.0341 -0.0341 0.9008 0.9008 1.3812 1.3812 1.5543 1.5543 2.7867 2.7867 3.4607 3.4607 5.2046 5.2046 k = 0.4444 0.2577-0.2013 ( 3611 PWs) bands (ev): -48.5355 -48.5355 -21.1106 -21.1106 -20.4835 -20.4835 -20.3734 -20.3734 -12.7421 -12.7421 -9.4887 -9.4887 -8.2521 -8.2521 -1.9678 -1.9678 -1.2908 -1.2908 -0.0255 -0.0255 0.8944 0.8944 1.3757 1.3757 1.5541 1.5541 2.7833 2.7833 3.4607 3.4607 5.2015 5.2015 k = 0.4537 0.2630-0.2055 ( 3603 PWs) bands (ev): -48.5355 -48.5355 -21.1108 -21.1108 -20.4836 -20.4836 -20.3735 -20.3735 -12.7379 -12.7379 -9.4881 -9.4881 -8.2524 -8.2524 -1.9705 -1.9705 -1.3065 -1.3065 -0.0181 -0.0181 0.8891 0.8891 1.3710 1.3710 1.5540 1.5540 2.7803 2.7803 3.4609 3.4609 5.1989 5.1989 k = 0.4630 0.2684-0.2097 ( 3600 PWs) bands (ev): -48.5355 -48.5355 -21.1110 -21.1110 -20.4837 -20.4837 -20.3736 -20.3736 -12.7344 -12.7344 -9.4876 -9.4876 -8.2527 -8.2527 -1.9728 -1.9728 -1.3193 -1.3193 -0.0120 -0.0120 0.8846 0.8846 1.3673 1.3673 1.5539 1.5539 2.7777 2.7777 3.4610 3.4610 5.1968 5.1968 k = 0.4722 0.2738-0.2139 ( 3604 PWs) bands (ev): -48.5355 -48.5355 -21.1111 -21.1111 -20.4838 -20.4838 -20.3737 -20.3737 -12.7316 -12.7316 -9.4872 -9.4872 -8.2529 -8.2529 -1.9745 -1.9745 -1.3293 -1.3293 -0.0073 -0.0073 0.8812 0.8812 1.3643 1.3643 1.5538 1.5538 2.7756 2.7756 3.4612 3.4612 5.1951 5.1951 k = 0.4815 0.2791-0.2181 ( 3600 PWs) bands (ev): -48.5354 -48.5354 -21.1112 -21.1112 -20.4838 -20.4838 -20.3737 -20.3737 -12.7296 -12.7296 -9.4869 -9.4869 -8.2530 -8.2530 -1.9758 -1.9758 -1.3365 -1.3365 -0.0039 -0.0039 0.8787 0.8787 1.3622 1.3622 1.5537 1.5537 2.7741 2.7741 3.4614 3.4614 5.1939 5.1939 k = 0.4907 0.2845-0.2223 ( 3600 PWs) bands (ev): -48.5354 -48.5354 -21.1113 -21.1113 -20.4838 -20.4838 -20.3738 -20.3738 -12.7284 -12.7284 -9.4867 -9.4867 -8.2531 -8.2531 -1.9765 -1.9765 -1.3408 -1.3408 -0.0019 -0.0019 0.8772 0.8772 1.3609 1.3609 1.5537 1.5537 2.7731 2.7731 3.4615 3.4615 5.1932 5.1932 k = 0.5000 0.2899-0.2264 ( 3598 PWs) bands (ev): -48.5354 -48.5354 -21.1113 -21.1113 -20.4838 -20.4838 -20.3738 -20.3738 -12.7281 -12.7281 -9.4867 -9.4867 -8.2531 -8.2531 -1.9768 -1.9768 -1.3422 -1.3422 -0.0012 -0.0012 0.8767 0.8767 1.3605 1.3605 1.5537 1.5537 2.7728 2.7728 3.4615 3.4615 5.1930 5.1930 k = 0.5000 0.2899-0.2264 ( 3598 PWs) bands (ev): -48.5354 -48.5354 -21.1113 -21.1113 -20.4838 -20.4838 -20.3738 -20.3738 -12.7281 -12.7281 -9.4867 -9.4867 -8.2531 -8.2531 -1.9768 -1.9768 -1.3422 -1.3422 -0.0012 -0.0012 0.8767 0.8767 1.3605 1.3605 1.5537 1.5537 2.7728 2.7728 3.4615 3.4615 5.1930 5.1930 k = 0.5034 0.2919-0.2163 ( 3596 PWs) bands (ev): -48.5354 -48.5354 -21.1113 -21.1113 -20.4838 -20.4838 -20.3738 -20.3738 -12.7276 -12.7276 -9.4881 -9.4881 -8.2523 -8.2523 -1.9767 -1.9767 -1.3429 -1.3429 0.0002 0.0002 0.8765 0.8765 1.3602 1.3602 1.5535 1.5535 2.7739 2.7739 3.4609 3.4609 5.1932 5.1932 k = 0.5069 0.2939-0.2061 ( 3605 PWs) bands (ev): -48.5354 -48.5354 -21.1114 -21.1114 -20.4838 -20.4838 -20.3738 -20.3738 -12.7262 -12.7262 -9.4926 -9.4926 -8.2497 -8.2497 -1.9765 -1.9765 -1.3448 -1.3448 0.0042 0.0042 0.8759 0.8759 1.3593 1.3593 1.5530 1.5530 2.7769 2.7769 3.4592 3.4592 5.1940 5.1940 k = 0.5103 0.2959-0.1959 ( 3599 PWs) bands (ev): -48.5354 -48.5354 -21.1115 -21.1115 -20.4838 -20.4838 -20.3737 -20.3737 -12.7239 -12.7239 -9.4998 -9.4998 -8.2455 -8.2455 -1.9763 -1.9763 -1.3479 -1.3479 0.0107 0.0107 0.8751 0.8751 1.3579 1.3579 1.5521 1.5521 2.7819 2.7819 3.4564 3.4564 5.1954 5.1954 k = 0.5138 0.2979-0.1858 ( 3599 PWs) bands (ev): -48.5354 -48.5354 -21.1116 -21.1116 -20.4838 -20.4838 -20.3737 -20.3737 -12.7207 -12.7207 -9.5099 -9.5099 -8.2398 -8.2398 -1.9759 -1.9759 -1.3521 -1.3521 0.0194 0.0194 0.8743 0.8743 1.3558 1.3558 1.5510 1.5510 2.7888 2.7888 3.4525 3.4525 5.1972 5.1972 k = 0.5172 0.2999-0.1756 ( 3603 PWs) bands (ev): -48.5354 -48.5354 -21.1118 -21.1118 -20.4838 -20.4838 -20.3737 -20.3737 -12.7166 -12.7166 -9.5225 -9.5225 -8.2326 -8.2326 -1.9754 -1.9754 -1.3572 -1.3572 0.0298 0.0298 0.8738 0.8738 1.3532 1.3532 1.5494 1.5494 2.7974 2.7974 3.4477 3.4477 5.1996 5.1996 k = 0.5207 0.3019-0.1654 ( 3604 PWs) bands (ev): -48.5354 -48.5354 -21.1120 -21.1120 -20.4838 -20.4838 -20.3737 -20.3737 -12.7118 -12.7118 -9.5374 -9.5374 -8.2242 -8.2242 -1.9748 -1.9748 -1.3631 -1.3631 0.0414 0.0414 0.8741 0.8741 1.3500 1.3500 1.5476 1.5476 2.8074 2.8074 3.4419 3.4419 5.2025 5.2025 k = 0.5241 0.3039-0.1552 ( 3609 PWs) bands (ev): -48.5355 -48.5355 -21.1122 -21.1122 -20.4838 -20.4838 -20.3737 -20.3737 -12.7061 -12.7061 -9.5545 -9.5545 -8.2146 -8.2146 -1.9740 -1.9740 -1.3695 -1.3695 0.0535 0.0535 0.8757 0.8757 1.3463 1.3463 1.5455 1.5455 2.8187 2.8187 3.4354 3.4354 5.2058 5.2058 k = 0.5276 0.3059-0.1451 ( 3611 PWs) bands (ev): -48.5355 -48.5355 -21.1125 -21.1125 -20.4838 -20.4838 -20.3737 -20.3737 -12.6998 -12.6998 -9.5735 -9.5735 -8.2041 -8.2041 -1.9732 -1.9732 -1.3763 -1.3763 0.0655 0.0655 0.8792 0.8792 1.3420 1.3420 1.5431 1.5431 2.8310 2.8310 3.4283 3.4283 5.2096 5.2096 k = 0.5310 0.3079-0.1349 ( 3613 PWs) bands (ev): -48.5355 -48.5355 -21.1127 -21.1127 -20.4838 -20.4838 -20.3737 -20.3737 -12.6927 -12.6927 -9.5941 -9.5941 -8.1929 -8.1929 -1.9723 -1.9723 -1.3833 -1.3833 0.0766 0.0766 0.8851 0.8851 1.3372 1.3372 1.5403 1.5403 2.8440 2.8440 3.4208 3.4208 5.2139 5.2139 k = 0.5345 0.3099-0.1247 ( 3621 PWs) bands (ev): -48.5355 -48.5355 -21.1131 -21.1131 -20.4838 -20.4838 -20.3737 -20.3737 -12.6851 -12.6851 -9.6161 -9.6161 -8.1810 -8.1810 -1.9712 -1.9712 -1.3902 -1.3902 0.0862 0.0862 0.8939 0.8939 1.3319 1.3319 1.5374 1.5374 2.8572 2.8572 3.4131 3.4131 5.2186 5.2186 k = 0.5379 0.3119-0.1145 ( 3625 PWs) bands (ev): -48.5355 -48.5355 -21.1134 -21.1134 -20.4838 -20.4838 -20.3736 -20.3736 -12.6770 -12.6770 -9.6392 -9.6392 -8.1688 -8.1688 -1.9700 -1.9700 -1.3969 -1.3969 0.0935 0.0935 0.9062 0.9062 1.3261 1.3261 1.5341 1.5341 2.8704 2.8704 3.4056 3.4056 5.2237 5.2237 k = 0.5414 0.3139-0.1044 ( 3617 PWs) bands (ev): -48.5355 -48.5355 -21.1137 -21.1137 -20.4837 -20.4837 -20.3736 -20.3736 -12.6685 -12.6685 -9.6631 -9.6631 -8.1563 -8.1563 -1.9687 -1.9687 -1.4032 -1.4032 0.0982 0.0982 0.9223 0.9223 1.3200 1.3200 1.5306 1.5306 2.8831 2.8831 3.3985 3.3985 5.2291 5.2291 k = 0.5448 0.3159-0.0942 ( 3615 PWs) bands (ev): -48.5355 -48.5355 -21.1141 -21.1141 -20.4837 -20.4837 -20.3735 -20.3735 -12.6597 -12.6597 -9.6876 -9.6876 -8.1437 -8.1437 -1.9673 -1.9673 -1.4090 -1.4090 0.0998 0.0998 0.9424 0.9424 1.3134 1.3134 1.5269 1.5269 2.8948 2.8948 3.3922 3.3922 5.2349 5.2349 k = 0.5448 0.3159-0.0942 ( 3615 PWs) bands (ev): -48.5355 -48.5355 -21.1141 -21.1141 -20.4837 -20.4837 -20.3735 -20.3735 -12.6597 -12.6597 -9.6876 -9.6876 -8.1437 -8.1437 -1.9673 -1.9673 -1.4090 -1.4090 0.0998 0.0998 0.9424 0.9424 1.3134 1.3134 1.5269 1.5269 2.8948 2.8948 3.3922 3.3922 5.2349 5.2349 k = 0.5427 0.3146-0.0834 ( 3619 PWs) bands (ev): -48.5355 -48.5355 -21.1145 -21.1145 -20.4837 -20.4837 -20.3736 -20.3736 -12.6512 -12.6512 -9.7043 -9.7043 -8.1346 -8.1346 -1.9664 -1.9664 -1.4221 -1.4221 0.0886 0.0886 0.9591 0.9591 1.3092 1.3092 1.5200 1.5200 2.9101 2.9101 3.3954 3.3954 5.2425 5.2425 k = 0.5406 0.3134-0.0726 ( 3623 PWs) bands (ev): -48.5355 -48.5355 -21.1148 -21.1148 -20.4838 -20.4838 -20.3736 -20.3736 -12.6427 -12.6427 -9.7209 -9.7209 -8.1256 -8.1256 -1.9655 -1.9655 -1.4348 -1.4348 0.0742 0.0742 0.9786 0.9786 1.3053 1.3053 1.5127 1.5127 2.9233 2.9233 3.4007 3.4007 5.2505 5.2505 k = 0.5384 0.3121-0.0618 ( 3627 PWs) bands (ev): -48.5355 -48.5355 -21.1152 -21.1152 -20.4838 -20.4838 -20.3737 -20.3737 -12.6342 -12.6342 -9.7372 -9.7372 -8.1168 -8.1168 -1.9644 -1.9644 -1.4470 -1.4470 0.0571 0.0571 1.0006 1.0006 1.3017 1.3017 1.5051 1.5051 2.9342 2.9342 3.4085 3.4085 5.2587 5.2587 k = 0.5363 0.3109-0.0511 ( 3629 PWs) bands (ev): -48.5355 -48.5355 -21.1156 -21.1156 -20.4838 -20.4838 -20.3737 -20.3737 -12.6258 -12.6258 -9.7532 -9.7532 -8.1083 -8.1083 -1.9632 -1.9632 -1.4586 -1.4586 0.0377 0.0377 1.0245 1.0245 1.2988 1.2988 1.4974 1.4974 2.9423 2.9423 3.4188 3.4188 5.2671 5.2671 k = 0.5342 0.3097-0.0403 ( 3635 PWs) bands (ev): -48.5355 -48.5355 -21.1160 -21.1160 -20.4839 -20.4839 -20.3737 -20.3737 -12.6175 -12.6175 -9.7689 -9.7689 -8.1000 -8.1000 -1.9620 -1.9620 -1.4696 -1.4696 0.0166 0.0166 1.0493 1.0493 1.2966 1.2966 1.4896 1.4896 2.9475 2.9475 3.4314 3.4314 5.2757 5.2757 k = 0.5320 0.3084-0.0295 ( 3633 PWs) bands (ev): -48.5355 -48.5355 -21.1164 -21.1164 -20.4839 -20.4839 -20.3737 -20.3737 -12.6093 -12.6093 -9.7840 -9.7840 -8.0920 -8.0920 -1.9607 -1.9607 -1.4799 -1.4799 -0.0057 -0.0057 1.0745 1.0745 1.2957 1.2957 1.4818 1.4818 2.9499 2.9499 3.4462 3.4462 5.2842 5.2842 k = 0.5299 0.3072-0.0187 ( 3629 PWs) bands (ev): -48.5355 -48.5355 -21.1167 -21.1167 -20.4839 -20.4839 -20.3737 -20.3737 -12.6014 -12.6014 -9.7986 -9.7986 -8.0843 -8.0843 -1.9594 -1.9594 -1.4895 -1.4895 -0.0287 -0.0287 1.0989 1.0989 1.2966 1.2966 1.4741 1.4741 2.9496 2.9496 3.4627 3.4627 5.2927 5.2927 k = 0.5278 0.3060-0.0079 ( 3627 PWs) bands (ev): -48.5355 -48.5355 -21.1170 -21.1170 -20.4839 -20.4839 -20.3737 -20.3737 -12.5937 -12.5937 -9.8125 -9.8125 -8.0770 -8.0770 -1.9581 -1.9581 -1.4984 -1.4984 -0.0519 -0.0519 1.1216 1.1216 1.2998 1.2998 1.4665 1.4665 2.9469 2.9469 3.4806 3.4806 5.3011 5.3011 k = 0.5256 0.3047 0.0029 ( 3627 PWs) bands (ev): -48.5355 -48.5355 -21.1173 -21.1173 -20.4839 -20.4839 -20.3737 -20.3737 -12.5864 -12.5864 -9.8257 -9.8257 -8.0702 -8.0702 -1.9568 -1.9568 -1.5066 -1.5066 -0.0749 -0.0749 1.1413 1.1413 1.3061 1.3061 1.4591 1.4591 2.9423 2.9423 3.4992 3.4992 5.3092 5.3092 k = 0.5235 0.3035 0.0136 ( 3623 PWs) bands (ev): -48.5355 -48.5355 -21.1176 -21.1176 -20.4839 -20.4839 -20.3737 -20.3737 -12.5794 -12.5794 -9.8382 -9.8382 -8.0638 -8.0638 -1.9555 -1.9555 -1.5140 -1.5140 -0.0974 -0.0974 1.1571 1.1571 1.3160 1.3160 1.4521 1.4521 2.9361 2.9361 3.5182 3.5182 5.3169 5.3169 k = 0.5213 0.3022 0.0244 ( 3619 PWs) bands (ev): -48.5355 -48.5355 -21.1179 -21.1179 -20.4839 -20.4839 -20.3737 -20.3737 -12.5729 -12.5729 -9.8498 -9.8498 -8.0578 -8.0578 -1.9543 -1.9543 -1.5207 -1.5207 -0.1189 -0.1189 1.1687 1.1687 1.3294 1.3294 1.4454 1.4454 2.9287 2.9287 3.5371 3.5371 5.3243 5.3243 k = 0.5192 0.3010 0.0352 ( 3622 PWs) bands (ev): -48.5355 -48.5355 -21.1182 -21.1182 -20.4839 -20.4839 -20.3737 -20.3737 -12.5668 -12.5668 -9.8604 -9.8604 -8.0524 -8.0524 -1.9531 -1.9531 -1.5267 -1.5267 -0.1393 -0.1393 1.1765 1.1765 1.3457 1.3457 1.4392 1.4392 2.9205 2.9205 3.5553 3.5553 5.3312 5.3312 k = 0.5171 0.2998 0.0460 ( 3620 PWs) bands (ev): -48.5355 -48.5355 -21.1184 -21.1184 -20.4839 -20.4839 -20.3737 -20.3737 -12.5613 -12.5613 -9.8701 -9.8701 -8.0475 -8.0475 -1.9520 -1.9520 -1.5319 -1.5319 -0.1583 -0.1583 1.1813 1.1813 1.3636 1.3636 1.4335 1.4335 2.9120 2.9120 3.5726 3.5726 5.3376 5.3376 k = 0.5149 0.2985 0.0568 ( 3623 PWs) bands (ev): -48.5355 -48.5355 -21.1187 -21.1187 -20.4839 -20.4839 -20.3737 -20.3737 -12.5563 -12.5563 -9.8788 -9.8788 -8.0431 -8.0431 -1.9510 -1.9510 -1.5365 -1.5365 -0.1755 -0.1755 1.1840 1.1840 1.3817 1.3817 1.4285 1.4285 2.9034 2.9034 3.5886 3.5886 5.3434 5.3434 k = 0.5128 0.2973 0.0676 ( 3622 PWs) bands (ev): -48.5355 -48.5355 -21.1189 -21.1189 -20.4839 -20.4839 -20.3737 -20.3737 -12.5518 -12.5518 -9.8865 -9.8865 -8.0392 -8.0392 -1.9501 -1.9501 -1.5404 -1.5404 -0.1908 -0.1908 1.1853 1.1853 1.3990 1.3990 1.4243 1.4243 2.8952 2.8952 3.6030 3.6030 5.3485 5.3485 k = 0.5107 0.2961 0.0783 ( 3626 PWs) bands (ev): -48.5355 -48.5355 -21.1191 -21.1191 -20.4839 -20.4839 -20.3737 -20.3737 -12.5480 -12.5480 -9.8930 -9.8930 -8.0360 -8.0360 -1.9493 -1.9493 -1.5437 -1.5437 -0.2041 -0.2041 1.1858 1.1858 1.4124 1.4124 1.4231 1.4231 2.8876 2.8876 3.6156 3.6156 5.3529 5.3529 k = 0.5085 0.2948 0.0891 ( 3630 PWs) bands (ev): -48.5355 -48.5355 -21.1192 -21.1192 -20.4840 -20.4840 -20.3737 -20.3737 -12.5449 -12.5449 -9.8984 -9.8984 -8.0333 -8.0333 -1.9487 -1.9487 -1.5463 -1.5463 -0.2152 -0.2152 1.1858 1.1858 1.4142 1.4142 1.4320 1.4320 2.8810 2.8810 3.6261 3.6261 5.3566 5.3566 k = 0.5064 0.2936 0.0999 ( 3628 PWs) bands (ev): -48.5355 -48.5355 -21.1193 -21.1193 -20.4840 -20.4840 -20.3737 -20.3737 -12.5424 -12.5424 -9.9026 -9.9026 -8.0312 -8.0312 -1.9481 -1.9481 -1.5483 -1.5483 -0.2239 -0.2239 1.1856 1.1856 1.4123 1.4123 1.4427 1.4427 2.8755 2.8755 3.6345 3.6345 5.3595 5.3595 k = 0.5043 0.2923 0.1107 ( 3628 PWs) bands (ev): -48.5355 -48.5355 -21.1194 -21.1194 -20.4840 -20.4840 -20.3737 -20.3737 -12.5406 -12.5406 -9.9057 -9.9057 -8.0296 -8.0296 -1.9478 -1.9478 -1.5497 -1.5497 -0.2302 -0.2302 1.1854 1.1854 1.4107 1.4107 1.4509 1.4509 2.8715 2.8715 3.6405 3.6405 5.3616 5.3616 k = 0.5021 0.2911 0.1215 ( 3630 PWs) bands (ev): -48.5355 -48.5355 -21.1195 -21.1195 -20.4840 -20.4840 -20.3737 -20.3737 -12.5396 -12.5396 -9.9075 -9.9075 -8.0287 -8.0287 -1.9475 -1.9475 -1.5506 -1.5506 -0.2340 -0.2340 1.1852 1.1852 1.4096 1.4096 1.4560 1.4560 2.8690 2.8690 3.6442 3.6442 5.3628 5.3628 k = 0.5000 0.2899 0.1323 ( 3634 PWs) bands (ev): -48.5355 -48.5355 -21.1195 -21.1195 -20.4840 -20.4840 -20.3738 -20.3738 -12.5392 -12.5392 -9.9081 -9.9081 -8.0284 -8.0284 -1.9475 -1.9475 -1.5509 -1.5509 -0.2353 -0.2353 1.1852 1.1852 1.4093 1.4093 1.4577 1.4577 2.8682 2.8682 3.6454 3.6454 5.3633 5.3633 k = 0.5000 0.2899 0.1323 ( 3634 PWs) bands (ev): -48.5355 -48.5355 -21.1195 -21.1195 -20.4840 -20.4840 -20.3738 -20.3738 -12.5392 -12.5392 -9.9081 -9.9081 -8.0284 -8.0284 -1.9475 -1.9475 -1.5509 -1.5509 -0.2353 -0.2353 1.1852 1.1852 1.4093 1.4093 1.4577 1.4577 2.8682 2.8682 3.6454 3.6454 5.3633 5.3633 k = 0.5057 0.2800 0.1323 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1195 -21.1195 -20.4840 -20.4840 -20.3738 -20.3738 -12.5382 -12.5382 -9.9079 -9.9079 -8.0314 -8.0314 -1.9467 -1.9467 -1.5499 -1.5499 -0.2322 -0.2322 1.1436 1.1436 1.4483 1.4483 1.4601 1.4601 2.8676 2.8676 3.6460 3.6460 5.3613 5.3613 k = 0.5114 0.2702 0.1323 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1194 -21.1194 -20.4841 -20.4841 -20.3738 -20.3738 -12.5354 -12.5354 -9.9073 -9.9073 -8.0403 -8.0403 -1.9444 -1.9444 -1.5470 -1.5470 -0.2228 -0.2228 1.0590 1.0590 1.4584 1.4584 1.5346 1.5346 2.8659 2.8659 3.6476 3.6476 5.3556 5.3556 k = 0.5171 0.2603 0.1323 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1194 -21.1194 -20.4841 -20.4841 -20.3738 -20.3738 -12.5305 -12.5305 -9.9064 -9.9064 -8.0550 -8.0550 -1.9406 -1.9406 -1.5421 -1.5421 -0.2072 -0.2072 0.9625 0.9625 1.4606 1.4606 1.6288 1.6288 2.8630 2.8630 3.6503 3.6503 5.3462 5.3462 k = 0.5228 0.2505 0.1323 ( 3638 PWs) bands (ev): -48.5355 -48.5355 -21.1192 -21.1192 -20.4842 -20.4842 -20.3739 -20.3739 -12.5238 -12.5238 -9.9051 -9.9051 -8.0755 -8.0755 -1.9353 -1.9353 -1.5352 -1.5352 -0.1855 -0.1855 0.8622 0.8622 1.4634 1.4634 1.7259 1.7259 2.8591 2.8591 3.6541 3.6541 5.3330 5.3330 k = 0.5285 0.2407 0.1323 ( 3638 PWs) bands (ev): -48.5355 -48.5355 -21.1191 -21.1191 -20.4843 -20.4843 -20.3739 -20.3739 -12.5151 -12.5151 -9.9034 -9.9034 -8.1016 -8.1016 -1.9285 -1.9285 -1.5264 -1.5264 -0.1578 -0.1578 0.7605 0.7605 1.4669 1.4669 1.8233 1.8233 2.8540 2.8540 3.6593 3.6593 5.3162 5.3162 k = 0.5342 0.2308 0.1323 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1189 -21.1189 -20.4845 -20.4845 -20.3740 -20.3740 -12.5045 -12.5045 -9.9014 -9.9014 -8.1331 -8.1331 -1.9203 -1.9203 -1.5156 -1.5156 -0.1244 -0.1244 0.6585 0.6585 1.4713 1.4713 1.9198 1.9198 2.8478 2.8478 3.6658 3.6658 5.2960 5.2960 k = 0.5399 0.2210 0.1323 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1187 -21.1187 -20.4846 -20.4846 -20.3740 -20.3740 -12.4920 -12.4920 -9.8991 -9.8991 -8.1699 -8.1699 -1.9108 -1.9108 -1.5029 -1.5029 -0.0854 -0.0854 0.5568 0.5568 1.4764 1.4764 2.0145 2.0145 2.8405 2.8405 3.6739 3.6739 5.2724 5.2724 k = 0.5456 0.2111 0.1323 ( 3642 PWs) bands (ev): -48.5355 -48.5355 -21.1186 -21.1186 -20.4848 -20.4848 -20.3741 -20.3741 -12.4776 -12.4776 -9.8964 -9.8964 -8.2116 -8.2116 -1.9000 -1.9000 -1.4883 -1.4883 -0.0411 -0.0411 0.4556 0.4556 1.4822 1.4822 2.1067 2.1067 2.8322 2.8322 3.6837 3.6837 5.2456 5.2456 k = 0.5513 0.2013 0.1323 ( 3640 PWs) bands (ev): -48.5355 -48.5355 -21.1182 -21.1182 -20.4850 -20.4850 -20.3742 -20.3742 -12.4613 -12.4613 -9.8935 -9.8935 -8.2582 -8.2582 -1.8879 -1.8879 -1.4717 -1.4717 0.0082 0.0082 0.3553 0.3553 1.4888 1.4888 2.1960 2.1960 2.8231 2.8231 3.6955 3.6955 5.2158 5.2158 k = 0.5570 0.1915 0.1323 ( 3638 PWs) bands (ev): -48.5354 -48.5354 -21.1179 -21.1179 -20.4853 -20.4853 -20.3743 -20.3743 -12.4430 -12.4430 -9.8903 -9.8903 -8.3093 -8.3093 -1.8746 -1.8746 -1.4532 -1.4532 0.0622 0.0622 0.2562 0.2562 1.4961 1.4961 2.2815 2.2815 2.8132 2.8132 3.7095 3.7095 5.1832 5.1832 k = 0.5627 0.1816 0.1323 ( 3634 PWs) bands (ev): -48.5354 -48.5354 -21.1176 -21.1176 -20.4855 -20.4855 -20.3743 -20.3743 -12.4229 -12.4229 -9.8868 -9.8868 -8.3645 -8.3645 -1.8601 -1.8601 -1.4329 -1.4329 0.1202 0.1202 0.1588 0.1588 1.5041 1.5041 2.3624 2.3624 2.8030 2.8030 3.7261 3.7261 5.1480 5.1480 k = 0.5685 0.1718 0.1323 ( 3634 PWs) bands (ev): -48.5354 -48.5354 -21.1172 -21.1172 -20.4858 -20.4858 -20.3744 -20.3744 -12.4008 -12.4008 -9.8831 -9.8831 -8.4238 -8.4238 -1.8445 -1.8445 -1.4106 -1.4106 0.0616 0.0616 0.1835 0.1835 1.5129 1.5129 2.4377 2.4377 2.7928 2.7928 3.7454 3.7454 5.1104 5.1104 k = 0.5742 0.1620 0.1323 ( 3628 PWs) bands (ev): -48.5354 -48.5354 -21.1169 -21.1169 -20.4860 -20.4860 -20.3745 -20.3745 -12.3769 -12.3769 -9.8793 -9.8793 -8.4867 -8.4867 -1.8279 -1.8279 -1.3865 -1.3865 -0.0331 -0.0331 0.2496 0.2496 1.5222 1.5222 2.5057 2.5057 2.7840 2.7840 3.7678 3.7678 5.0707 5.0707 k = 0.5799 0.1521 0.1323 ( 3628 PWs) bands (ev): -48.5354 -48.5354 -21.1165 -21.1165 -20.4863 -20.4863 -20.3745 -20.3745 -12.3511 -12.3511 -9.8752 -9.8752 -8.5530 -8.5530 -1.8103 -1.8103 -1.3605 -1.3605 -0.1261 -0.1261 0.3191 0.3191 1.5323 1.5323 2.5636 2.5636 2.7788 2.7788 3.7936 3.7936 5.0290 5.0290 k = 0.5856 0.1423 0.1323 ( 3630 PWs) bands (ev): -48.5354 -48.5354 -21.1161 -21.1161 -20.4866 -20.4866 -20.3746 -20.3746 -12.3234 -12.3234 -9.8711 -9.8711 -8.6223 -8.6223 -1.7917 -1.7917 -1.3327 -1.3327 -0.2171 -0.2171 0.3915 0.3915 1.5429 1.5429 2.6063 2.6063 2.7818 2.7818 3.8230 3.8230 4.9858 4.9858 k = 0.5913 0.1324 0.1323 ( 3634 PWs) bands (ev): -48.5354 -48.5354 -21.1157 -21.1157 -20.4870 -20.4870 -20.3747 -20.3747 -12.2938 -12.2938 -9.8668 -9.8668 -8.6946 -8.6946 -1.7723 -1.7723 -1.3031 -1.3031 -0.3062 -0.3062 0.4664 0.4664 1.5542 1.5542 2.6287 2.6287 2.7980 2.7980 3.8562 3.8562 4.9412 4.9412 k = 0.5970 0.1226 0.1323 ( 3628 PWs) bands (ev): -48.5354 -48.5354 -21.1153 -21.1153 -20.4873 -20.4873 -20.3748 -20.3748 -12.2624 -12.2624 -9.8626 -9.8626 -8.7693 -8.7693 -1.7520 -1.7520 -1.2718 -1.2718 -0.3929 -0.3929 0.5434 0.5434 1.5661 1.5661 2.6318 2.6318 2.8260 2.8260 3.8931 3.8931 4.8954 4.8954 k = 0.6027 0.1128 0.1323 ( 3628 PWs) bands (ev): -48.5354 -48.5354 -21.1149 -21.1149 -20.4876 -20.4876 -20.3748 -20.3748 -12.2291 -12.2291 -9.8583 -9.8583 -8.8464 -8.8464 -1.7309 -1.7309 -1.2387 -1.2387 -0.4774 -0.4774 0.6220 0.6220 1.5784 1.5784 2.6226 2.6226 2.8588 2.8588 3.9337 3.9337 4.8489 4.8489 k = 0.6084 0.1029 0.1323 ( 3632 PWs) bands (ev): -48.5354 -48.5354 -21.1144 -21.1144 -20.4880 -20.4880 -20.3749 -20.3749 -12.1940 -12.1940 -9.8540 -9.8540 -8.9255 -8.9255 -1.7091 -1.7091 -1.2040 -1.2040 -0.5593 -0.5593 0.7019 0.7019 1.5914 1.5914 2.6067 2.6067 2.8910 2.8910 3.9777 3.9777 4.8017 4.8017 k = 0.6141 0.0931 0.1323 ( 3630 PWs) bands (ev): -48.5354 -48.5354 -21.1139 -21.1139 -20.4884 -20.4884 -20.3749 -20.3749 -12.1571 -12.1571 -9.8498 -9.8498 -9.0063 -9.0063 -1.6866 -1.6866 -1.1676 -1.1676 -0.6385 -0.6385 0.7825 0.7825 1.6048 1.6048 2.5868 2.5868 2.9201 2.9201 4.0248 4.0248 4.7543 4.7543 k = 0.6198 0.0832 0.1323 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1134 -21.1134 -20.4888 -20.4888 -20.3750 -20.3750 -12.1184 -12.1184 -9.8457 -9.8457 -9.0888 -9.0888 -1.6634 -1.6634 -1.1299 -1.1299 -0.7148 -0.7148 0.8634 0.8634 1.6186 1.6186 2.5641 2.5641 2.9451 2.9451 4.0744 4.0744 4.7069 4.7069 k = 0.6255 0.0734 0.1323 ( 3644 PWs) bands (ev): -48.5354 -48.5354 -21.1129 -21.1129 -20.4892 -20.4892 -20.3751 -20.3751 -12.0779 -12.0779 -9.8418 -9.8418 -9.1726 -9.1726 -1.6396 -1.6396 -1.0911 -1.0911 -0.7877 -0.7877 0.9442 0.9442 1.6330 1.6330 2.5394 2.5394 2.9659 2.9659 4.1260 4.1260 4.6599 4.6599 k = 0.6312 0.0636 0.1323 ( 3646 PWs) bands (ev): -48.5354 -48.5354 -21.1124 -21.1124 -20.4895 -20.4895 -20.3751 -20.3751 -12.0355 -12.0355 -9.8380 -9.8380 -9.2576 -9.2576 -1.6153 -1.6153 -1.0524 -1.0524 -0.8560 -0.8560 1.0244 1.0244 1.6477 1.6477 2.5130 2.5130 2.9824 2.9824 4.1790 4.1790 4.6135 4.6135 k = 0.6369 0.0537 0.1323 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1119 -21.1119 -20.4898 -20.4898 -20.3751 -20.3751 -11.9915 -11.9915 -9.8345 -9.8345 -9.3435 -9.3435 -1.5906 -1.5906 -1.0190 -1.0190 -0.9143 -0.9143 1.1035 1.1035 1.6628 1.6628 2.4852 2.4852 2.9950 2.9950 4.2330 4.2330 4.5682 4.5682 k = 0.6426 0.0439 0.1323 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1114 -21.1114 -20.4902 -20.4902 -20.3750 -20.3750 -11.9456 -11.9456 -9.8314 -9.8314 -9.4301 -9.4301 -1.5654 -1.5654 -1.0226 -1.0226 -0.9310 -0.9310 1.1811 1.1811 1.6783 1.6783 2.4560 2.4560 3.0039 3.0039 4.2873 4.2873 4.5241 4.5241 k = 0.6483 0.0340 0.1323 ( 3636 PWs) bands (ev): -48.5354 -48.5354 -21.1108 -21.1108 -20.4905 -20.4905 -20.3750 -20.3750 -11.8981 -11.8981 -9.8285 -9.8285 -9.5173 -9.5173 -1.5399 -1.5399 -1.0710 -1.0710 -0.8983 -0.8983 1.2566 1.2566 1.6941 1.6941 2.4258 2.4258 3.0094 3.0094 4.3414 4.3414 4.4817 4.4817 k = 0.6540 0.0242 0.1323 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1104 -21.1104 -20.4909 -20.4909 -20.3750 -20.3750 -11.8489 -11.8489 -9.8260 -9.8260 -9.6049 -9.6049 -1.5141 -1.5141 -1.1262 -1.1262 -0.8539 -0.8539 1.3295 1.3295 1.7103 1.7103 2.3944 2.3944 3.0117 3.0117 4.3948 4.3948 4.4413 4.4413 k = 0.6597 0.0144 0.1323 ( 3634 PWs) bands (ev): -48.5354 -48.5354 -21.1098 -21.1098 -20.4911 -20.4911 -20.3749 -20.3749 -11.7979 -11.7979 -9.8239 -9.8239 -9.6927 -9.6927 -1.4881 -1.4881 -1.1803 -1.1803 -0.8058 -0.8058 1.3994 1.3994 1.7268 1.7268 2.3621 2.3621 3.0112 3.0112 4.4023 4.4023 4.4483 4.4483 k = 0.6654 0.0045 0.1323 ( 3634 PWs) bands (ev): -48.5354 -48.5354 -21.1093 -21.1093 -20.4914 -20.4914 -20.3748 -20.3748 -11.7454 -11.7454 -9.8223 -9.8223 -9.7807 -9.7807 -1.4620 -1.4620 -1.2317 -1.2317 -0.7555 -0.7555 1.4656 1.4656 1.7437 1.7437 2.3289 2.3289 3.0081 3.0081 4.3669 4.3669 4.4995 4.4995 k = 0.6711-0.0053 0.1323 ( 3638 PWs) bands (ev): -48.5354 -48.5354 -21.1088 -21.1088 -20.4917 -20.4917 -20.3747 -20.3747 -11.6912 -11.6912 -9.8685 -9.8685 -9.8212 -9.8212 -1.4358 -1.4358 -1.2799 -1.2799 -0.7035 -0.7035 1.5275 1.5275 1.7612 1.7612 2.2949 2.2949 3.0025 3.0025 4.3341 4.3341 4.5495 4.5495 k = 0.6768-0.0152 0.1323 ( 3642 PWs) bands (ev): -48.5354 -48.5354 -21.1083 -21.1083 -20.4920 -20.4920 -20.3746 -20.3746 -11.6355 -11.6355 -9.9562 -9.9562 -9.8207 -9.8207 -1.4097 -1.4097 -1.3248 -1.3248 -0.6499 -0.6499 1.5845 1.5845 1.7794 1.7794 2.2602 2.2602 2.9947 2.9947 4.3045 4.3045 4.5976 4.5976 k = 0.6825-0.0250 0.1323 ( 3636 PWs) bands (ev): -48.5354 -48.5354 -21.1078 -21.1078 -20.4922 -20.4922 -20.3745 -20.3745 -11.5782 -11.5782 -10.0435 -10.0435 -9.8207 -9.8207 -1.3838 -1.3838 -1.3661 -1.3661 -0.5950 -0.5950 1.6359 1.6359 1.7986 1.7986 2.2248 2.2248 2.9848 2.9848 4.2783 4.2783 4.6439 4.6439 k = 0.6882-0.0348 0.1323 ( 3638 PWs) bands (ev): -48.5354 -48.5354 -21.1073 -21.1073 -20.4924 -20.4924 -20.3743 -20.3743 -11.5196 -11.5196 -10.1302 -10.1302 -9.8213 -9.8213 -1.4039 -1.4039 -1.3580 -1.3580 -0.5387 -0.5387 1.6809 1.6809 1.8193 1.8193 2.1888 2.1888 2.9729 2.9729 4.2558 4.2558 4.6880 4.6880 k = 0.6939-0.0447 0.1323 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1068 -21.1068 -20.4926 -20.4926 -20.3742 -20.3742 -11.4595 -11.4595 -10.2163 -10.2163 -9.8226 -9.8226 -1.4380 -1.4380 -1.3326 -1.3326 -0.4811 -0.4811 1.7187 1.7187 1.8418 1.8418 2.1523 2.1523 2.9591 2.9591 4.2371 4.2371 4.7298 4.7298 k = 0.3061-0.5279 0.3587 ( 3640 PWs) bands (ev): -48.5354 -48.5354 -21.1068 -21.1068 -20.4926 -20.4926 -20.3742 -20.3742 -11.4595 -11.4595 -10.2163 -10.2163 -9.8226 -9.8226 -1.4380 -1.4380 -1.3326 -1.3326 -0.4811 -0.4811 1.7187 1.7187 1.8418 1.8418 2.1523 2.1523 2.9591 2.9591 4.2371 4.2371 4.7298 4.7298 k = 0.3003-0.5180 0.3587 ( 3642 PWs) bands (ev): -48.5355 -48.5355 -21.1063 -21.1063 -20.4927 -20.4927 -20.3740 -20.3740 -11.3975 -11.3975 -10.3025 -10.3025 -9.8245 -9.8245 -1.4686 -1.4686 -1.3073 -1.3073 -0.4216 -0.4216 1.7495 1.7495 1.8662 1.8662 2.1149 2.1149 2.9434 2.9434 4.2222 4.2222 4.7697 4.7697 k = 0.2945-0.5080 0.3587 ( 3638 PWs) bands (ev): -48.5355 -48.5355 -21.1058 -21.1058 -20.4928 -20.4928 -20.3738 -20.3738 -11.3344 -11.3344 -10.3876 -10.3876 -9.8272 -9.8272 -1.4952 -1.4952 -1.2826 -1.2826 -0.3610 -0.3610 1.7735 1.7735 1.8916 1.8916 2.0771 2.0771 2.9261 2.9261 4.2115 4.2115 4.8070 4.8070 k = 0.2887-0.4980 0.3587 ( 3632 PWs) bands (ev): -48.5355 -48.5355 -21.1053 -21.1053 -20.4928 -20.4928 -20.3736 -20.3736 -11.2705 -11.2705 -10.4711 -10.4711 -9.8306 -9.8306 -1.5179 -1.5179 -1.2585 -1.2585 -0.2994 -0.2994 1.7918 1.7918 1.9166 1.9166 2.0390 2.0390 2.9071 2.9071 4.2048 4.2048 4.8416 4.8416 k = 0.2830-0.4881 0.3587 ( 3636 PWs) bands (ev): -48.5355 -48.5355 -21.1049 -21.1049 -20.4929 -20.4929 -20.3733 -20.3733 -11.2064 -11.2064 -10.5525 -10.5525 -9.8347 -9.8347 -1.5367 -1.5367 -1.2352 -1.2352 -0.2368 -0.2368 1.8053 1.8053 1.9402 1.9402 2.0008 2.0008 2.8866 2.8866 4.2020 4.2020 4.8734 4.8734 k = 0.2772-0.4781 0.3587 ( 3638 PWs) bands (ev): -48.5356 -48.5356 -21.1045 -21.1045 -20.4928 -20.4928 -20.3731 -20.3731 -11.1434 -11.1434 -10.6305 -10.6305 -9.8395 -9.8395 -1.5513 -1.5513 -1.2128 -1.2128 -0.1733 -0.1733 1.8147 1.8147 1.9582 1.9582 1.9663 1.9663 2.8647 2.8647 4.2030 4.2030 4.9023 4.9023 k = 0.2714-0.4682 0.3587 ( 3638 PWs) bands (ev): -48.5356 -48.5356 -21.1041 -21.1041 -20.4928 -20.4928 -20.3728 -20.3728 -11.0842 -11.0842 -10.7023 -10.7023 -9.8452 -9.8452 -1.5619 -1.5619 -1.1914 -1.1914 -0.1089 -0.1089 1.8204 1.8204 1.9233 1.9233 1.9825 1.9825 2.8415 2.8415 4.2076 4.2076 4.9282 4.9282 k = 0.2656-0.4582 0.3587 ( 3640 PWs) bands (ev): -48.5356 -48.5356 -21.1037 -21.1037 -20.4927 -20.4927 -20.3726 -20.3726 -11.0365 -11.0365 -10.7600 -10.7600 -9.8515 -9.8515 -1.5685 -1.5685 -1.1711 -1.1711 -0.0439 -0.0439 1.8223 1.8223 1.8850 1.8850 2.0004 2.0004 2.8171 2.8171 4.2154 4.2154 4.9510 4.9510 k = 0.2599-0.4482 0.3587 ( 3636 PWs) bands (ev): -48.5357 -48.5357 -21.1033 -21.1033 -20.4925 -20.4925 -20.3723 -20.3723 -11.0195 -11.0195 -10.7846 -10.7846 -9.8586 -9.8586 -1.5709 -1.5709 -1.1520 -1.1520 0.0217 0.0217 1.8203 1.8203 1.8468 1.8468 2.0168 2.0168 2.7916 2.7916 4.2261 4.2261 4.9706 4.9706 k = 0.2541-0.4383 0.3587 ( 3634 PWs) bands (ev): -48.5357 -48.5357 -21.1030 -21.1030 -20.4923 -20.4923 -20.3719 -20.3719 -11.0480 -11.0480 -10.7612 -10.7612 -9.8665 -9.8665 -1.5693 -1.5693 -1.1343 -1.1343 0.0877 0.0877 1.8081 1.8081 1.8153 1.8153 2.0320 2.0320 2.7650 2.7650 4.2393 4.2393 4.9870 4.9870 k = 0.2483-0.4283 0.3587 ( 3638 PWs) bands (ev): -48.5357 -48.5357 -21.1026 -21.1026 -20.4921 -20.4921 -20.3716 -20.3716 -11.1045 -11.1045 -10.7073 -10.7073 -9.8751 -9.8751 -1.5636 -1.5636 -1.1181 -1.1181 0.1541 0.1541 1.7708 1.7708 1.8055 1.8055 2.0464 2.0464 2.7375 2.7375 4.2547 4.2547 4.9999 4.9999 k = 0.2425-0.4184 0.3587 ( 3640 PWs) bands (ev): -48.5358 -48.5358 -21.1023 -21.1023 -20.4918 -20.4918 -20.3713 -20.3713 -11.1713 -11.1713 -10.6407 -10.6407 -9.8844 -9.8844 -1.5539 -1.5539 -1.1034 -1.1034 0.2207 0.2207 1.7337 1.7337 1.7924 1.7924 2.0601 2.0601 2.7091 2.7091 4.2720 4.2720 5.0094 5.0094 k = 0.2368-0.4084 0.3587 ( 3640 PWs) bands (ev): -48.5358 -48.5358 -21.1020 -21.1020 -20.4915 -20.4915 -20.3710 -20.3710 -11.2415 -11.2415 -10.5681 -10.5681 -9.8944 -9.8944 -1.5401 -1.5401 -1.0904 -1.0904 0.2873 0.2873 1.6972 1.6972 1.7759 1.7759 2.0733 2.0733 2.6799 2.6799 4.2908 4.2908 5.0153 5.0153 k = 0.2310-0.3984 0.3587 ( 3636 PWs) bands (ev): -48.5359 -48.5359 -21.1017 -21.1017 -20.4911 -20.4911 -20.3706 -20.3706 -11.3126 -11.3126 -10.4922 -10.4922 -9.9051 -9.9051 -1.5223 -1.5223 -1.0792 -1.0792 0.3537 0.3537 1.6616 1.6616 1.7561 1.7561 2.0861 2.0861 2.6500 2.6500 4.3109 4.3109 5.0174 5.0174 k = 0.2252-0.3885 0.3587 ( 3630 PWs) bands (ev): -48.5359 -48.5359 -21.1015 -21.1015 -20.4907 -20.4907 -20.3702 -20.3702 -11.3835 -11.3835 -10.4139 -10.4139 -9.9164 -9.9164 -1.5005 -1.5005 -1.0698 -1.0698 0.4197 0.4197 1.6270 1.6270 1.7333 1.7333 2.0987 2.0987 2.6196 2.6196 4.3321 4.3321 5.0158 5.0158 k = 0.2194-0.3785 0.3587 ( 3630 PWs) bands (ev): -48.5360 -48.5360 -21.1012 -21.1012 -20.4903 -20.4903 -20.3698 -20.3698 -11.4537 -11.4537 -10.3340 -10.3340 -9.9283 -9.9283 -1.4748 -1.4748 -1.0623 -1.0623 0.4849 0.4849 1.5938 1.5938 1.7077 1.7077 2.1109 2.1109 2.5886 2.5886 4.3540 4.3540 5.0102 5.0102 k = 0.2137-0.3686 0.3587 ( 3634 PWs) bands (ev): -48.5360 -48.5360 -21.1010 -21.1010 -20.4898 -20.4898 -20.3694 -20.3694 -11.5228 -11.5228 -10.2527 -10.2527 -9.9407 -9.9407 -1.4452 -1.4452 -1.0568 -1.0568 0.5490 0.5490 1.5622 1.5622 1.6796 1.6796 2.1229 2.1229 2.5573 2.5573 4.3767 4.3767 5.0005 5.0005 k = 0.2079-0.3586 0.3587 ( 3630 PWs) bands (ev): -48.5361 -48.5361 -21.1008 -21.1008 -20.4893 -20.4893 -20.3690 -20.3690 -11.5908 -11.5908 -10.1702 -10.1702 -9.9537 -9.9537 -1.4118 -1.4118 -1.0534 -1.0534 0.6114 0.6114 1.5327 1.5327 1.6491 1.6491 2.1347 2.1347 2.5256 2.5256 4.4000 4.4000 4.9866 4.9866 k = 0.2021-0.3486 0.3587 ( 3624 PWs) bands (ev): -48.5361 -48.5361 -21.1006 -21.1006 -20.4887 -20.4887 -20.3686 -20.3686 -11.6573 -11.6573 -10.0868 -10.0868 -9.9671 -9.9671 -1.3745 -1.3745 -1.0521 -1.0521 0.6717 0.6717 1.5059 1.5059 1.6165 1.6165 2.1461 2.1461 2.4937 2.4937 4.4237 4.4237 4.9685 4.9685 k = 0.1963-0.3387 0.3587 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.1004 -21.1004 -20.4881 -20.4881 -20.3682 -20.3682 -11.7225 -11.7225 -10.0025 -10.0025 -9.9810 -9.9810 -1.3336 -1.3336 -1.0529 -1.0529 0.7288 0.7288 1.4825 1.4825 1.5821 1.5821 2.1573 2.1573 2.4617 2.4617 4.4480 4.4480 4.9460 4.9460 k = 0.1906-0.3287 0.3587 ( 3620 PWs) bands (ev): -48.5362 -48.5362 -21.1003 -21.1003 -20.4875 -20.4875 -20.3677 -20.3677 -11.7861 -11.7861 -9.9953 -9.9953 -9.9175 -9.9175 -1.2891 -1.2891 -1.0560 -1.0560 0.7817 0.7817 1.4637 1.4637 1.5458 1.5458 2.1683 2.1683 2.4297 2.4297 4.4727 4.4727 4.9191 4.9191 k = 0.1848-0.3187 0.3587 ( 3618 PWs) bands (ev): -48.5363 -48.5363 -21.1002 -21.1002 -20.4868 -20.4868 -20.3673 -20.3673 -11.8482 -11.8482 -10.0098 -10.0098 -9.8319 -9.8319 -1.2410 -1.2410 -1.0612 -1.0612 0.8292 0.8292 1.4507 1.4507 1.5080 1.5080 2.1790 2.1790 2.3978 2.3978 4.4979 4.4979 4.8876 4.8876 k = 0.1790-0.3088 0.3587 ( 3618 PWs) bands (ev): -48.5364 -48.5364 -21.1001 -21.1001 -20.4861 -20.4861 -20.3668 -20.3668 -11.9086 -11.9086 -10.0247 -10.0247 -9.7459 -9.7459 -1.1894 -1.1894 -1.0685 -1.0685 0.8695 0.8695 1.4449 1.4449 1.4688 1.4688 2.1893 2.1893 2.3659 2.3659 4.5235 4.5235 4.8515 4.8515 k = 0.1732-0.2988 0.3587 ( 3612 PWs) bands (ev): -48.5364 -48.5364 -21.1000 -21.1000 -20.4854 -20.4854 -20.3664 -20.3664 -11.9674 -11.9674 -10.0397 -10.0397 -9.6596 -9.6596 -1.1343 -1.1343 -1.0781 -1.0781 0.9012 0.9012 1.4282 1.4282 1.4480 1.4480 2.1995 2.1995 2.3344 2.3344 4.5497 4.5497 4.8108 4.8108 k = 0.1675-0.2889 0.3587 ( 3612 PWs) bands (ev): -48.5365 -48.5365 -21.0999 -21.0999 -20.4847 -20.4847 -20.3659 -20.3659 -12.0244 -12.0244 -10.0549 -10.0549 -9.5731 -9.5731 -1.0899 -1.0899 -1.0759 -1.0759 0.9231 0.9231 1.3867 1.3867 1.4608 1.4608 2.2093 2.2093 2.3032 2.3032 4.5763 4.5763 4.7655 4.7655 k = 0.1617-0.2789 0.3587 ( 3616 PWs) bands (ev): -48.5365 -48.5365 -21.0999 -21.0999 -20.4840 -20.4840 -20.3655 -20.3655 -12.0798 -12.0798 -10.0703 -10.0703 -9.4865 -9.4865 -1.1036 -1.1036 -1.0144 -1.0144 0.9353 0.9353 1.3441 1.3441 1.4832 1.4832 2.2189 2.2189 2.2724 2.2724 4.6035 4.6035 4.7157 4.7157 k = 0.1559-0.2689 0.3587 ( 3618 PWs) bands (ev): -48.5366 -48.5366 -21.0999 -21.0999 -20.4832 -20.4832 -20.3650 -20.3650 -12.1334 -12.1334 -10.0856 -10.0856 -9.4000 -9.4000 -1.1195 -1.1195 -0.9498 -0.9498 0.9386 0.9386 1.3007 1.3007 1.5144 1.5144 2.2280 2.2280 2.2423 2.2423 4.6309 4.6309 4.6615 4.6615 k = 0.1501-0.2590 0.3587 ( 3620 PWs) bands (ev): -48.5367 -48.5367 -21.0999 -21.0999 -20.4825 -20.4825 -20.3646 -20.3646 -12.1852 -12.1852 -10.1010 -10.1010 -9.3137 -9.3137 -1.1373 -1.1373 -0.8821 -0.8821 0.9346 0.9346 1.2567 1.2567 1.5525 1.5525 2.2125 2.2125 2.2373 2.2373 4.6019 4.6019 4.6598 4.6598 k = 0.1444-0.2490 0.3587 ( 3620 PWs) bands (ev): -48.5367 -48.5367 -21.0998 -21.0998 -20.4818 -20.4818 -20.3641 -20.3641 -12.2352 -12.2352 -10.1163 -10.1163 -9.2277 -9.2277 -1.1571 -1.1571 -0.8115 -0.8115 0.9252 0.9252 1.2123 1.2123 1.5957 1.5957 2.1837 2.1837 2.2459 2.2459 4.5387 4.5387 4.6884 4.6884 k = 0.1386-0.2391 0.3587 ( 3618 PWs) bands (ev): -48.5368 -48.5368 -21.0999 -21.0999 -20.4810 -20.4810 -20.3637 -20.3637 -12.2833 -12.2833 -10.1315 -10.1315 -9.1424 -9.1424 -1.1787 -1.1787 -0.7381 -0.7381 0.9120 0.9120 1.1677 1.1677 1.6421 1.6421 2.1559 2.1559 2.2543 2.2543 4.4712 4.4712 4.7177 4.7177 k = 0.1328-0.2291 0.3587 ( 3614 PWs) bands (ev): -48.5369 -48.5369 -21.0999 -21.0999 -20.4802 -20.4802 -20.3632 -20.3632 -12.3297 -12.3297 -10.1466 -10.1466 -9.0577 -9.0577 -1.2020 -1.2020 -0.6620 -0.6620 0.8961 0.8961 1.1230 1.1230 1.6903 1.6903 2.1292 2.1292 2.2624 2.2624 4.3996 4.3996 4.7475 4.7475 k = 0.1270-0.2191 0.3587 ( 3612 PWs) bands (ev): -48.5369 -48.5369 -21.0999 -21.0999 -20.4794 -20.4794 -20.3627 -20.3627 -12.3741 -12.3741 -10.1614 -10.1614 -8.9739 -8.9739 -1.2269 -1.2269 -0.5833 -0.5833 0.8785 0.8785 1.0785 1.0785 1.7390 1.7390 2.1039 2.1039 2.2702 2.2702 4.3240 4.3240 4.7776 4.7776 k = 0.1213-0.2092 0.3587 ( 3614 PWs) bands (ev): -48.5370 -48.5370 -21.0999 -21.0999 -20.4787 -20.4787 -20.3623 -20.3623 -12.4167 -12.4167 -10.1759 -10.1759 -8.8912 -8.8912 -1.2533 -1.2533 -0.5022 -0.5022 0.8600 0.8600 1.0343 1.0343 1.7869 1.7869 2.0806 2.0806 2.2777 2.2777 4.2448 4.2448 4.8080 4.8080 k = 0.1155-0.1992 0.3587 ( 3616 PWs) bands (ev): -48.5370 -48.5370 -21.1000 -21.1000 -20.4780 -20.4780 -20.3619 -20.3619 -12.4574 -12.4574 -10.1901 -10.1901 -8.8099 -8.8099 -1.2810 -1.2810 -0.4189 -0.4189 0.8409 0.8409 0.9907 0.9907 1.8325 1.8325 2.0604 2.0604 2.2849 2.2849 4.1621 4.1621 4.8385 4.8385 k = 0.1097-0.1893 0.3587 ( 3614 PWs) bands (ev): -48.5371 -48.5371 -21.1000 -21.1000 -20.4773 -20.4773 -20.3614 -20.3614 -12.4962 -12.4962 -10.2039 -10.2039 -8.7300 -8.7300 -1.3098 -1.3098 -0.3335 -0.3335 0.8218 0.8218 0.9479 0.9479 1.8730 1.8730 2.0456 2.0456 2.2918 2.2918 4.0762 4.0762 4.8692 4.8692 k = 0.1039-0.1793 0.3587 ( 3608 PWs) bands (ev): -48.5372 -48.5372 -21.1000 -21.1000 -20.4765 -20.4765 -20.3610 -20.3610 -12.5330 -12.5330 -10.2174 -10.2174 -8.6519 -8.6519 -1.3396 -1.3396 -0.2461 -0.2461 0.8029 0.8029 0.9061 0.9061 1.9031 1.9031 2.0410 2.0410 2.2983 2.2983 3.9874 3.9874 4.8998 4.8998 k = 0.0982-0.1693 0.3587 ( 3610 PWs) bands (ev): -48.5372 -48.5372 -21.1001 -21.1001 -20.4758 -20.4758 -20.3606 -20.3606 -12.5680 -12.5680 -10.2303 -10.2303 -8.5757 -8.5757 -1.3701 -1.3701 -0.1569 -0.1569 0.7845 0.7845 0.8655 0.8655 1.9163 1.9163 2.0529 2.0529 2.3045 2.3045 3.8959 3.8959 4.9302 4.9302 k = 0.0924-0.1594 0.3587 ( 3610 PWs) bands (ev): -48.5373 -48.5373 -21.1002 -21.1002 -20.4752 -20.4752 -20.3602 -20.3602 -12.6009 -12.6009 -10.2428 -10.2428 -8.5018 -8.5018 -1.4012 -1.4012 -0.0663 -0.0663 0.7666 0.7666 0.8262 0.8262 1.9139 1.9139 2.0799 2.0799 2.3103 2.3103 3.8022 3.8022 4.9602 4.9602 k = 0.0866-0.1494 0.3587 ( 3610 PWs) bands (ev): -48.5373 -48.5373 -21.1002 -21.1002 -20.4746 -20.4746 -20.3598 -20.3598 -12.6320 -12.6320 -10.2547 -10.2547 -8.4303 -8.4303 -1.4325 -1.4325 0.0257 0.0257 0.7496 0.7496 0.7886 0.7886 1.9035 1.9035 2.1142 2.1142 2.3158 2.3158 3.7066 3.7066 4.9896 4.9896 k = 0.0808-0.1395 0.3587 ( 3608 PWs) bands (ev): -48.5374 -48.5374 -21.1003 -21.1003 -20.4739 -20.4739 -20.3594 -20.3594 -12.6610 -12.6610 -10.2660 -10.2660 -8.3616 -8.3616 -1.4639 -1.4639 0.1186 0.1186 0.7334 0.7334 0.7527 0.7527 1.8901 1.8901 2.1505 2.1505 2.3210 2.3210 3.6094 3.6094 5.0183 5.0183 k = 0.0751-0.1295 0.3587 ( 3608 PWs) bands (ev): -48.5374 -48.5374 -21.1004 -21.1004 -20.4734 -20.4734 -20.3591 -20.3591 -12.6881 -12.6881 -10.2767 -10.2767 -8.2960 -8.2960 -1.4949 -1.4949 0.2121 0.2121 0.7170 0.7170 0.7201 0.7201 1.8761 1.8761 2.1863 2.1863 2.3258 2.3258 3.5112 3.5112 5.0461 5.0461 k = 0.0693-0.1195 0.3587 ( 3602 PWs) bands (ev): -48.5374 -48.5374 -21.1004 -21.1004 -20.4728 -20.4728 -20.3587 -20.3587 -12.7133 -12.7133 -10.2867 -10.2867 -8.2337 -8.2337 -1.5254 -1.5254 0.3056 0.3056 0.6865 0.6865 0.7050 0.7050 1.8625 1.8625 2.2205 2.2205 2.3302 2.3302 3.4124 3.4124 5.0728 5.0728 k = 0.0635-0.1096 0.3587 ( 3600 PWs) bands (ev): -48.5375 -48.5375 -21.1005 -21.1005 -20.4723 -20.4723 -20.3584 -20.3584 -12.7364 -12.7364 -10.2961 -10.2961 -8.1749 -8.1749 -1.5550 -1.5550 0.3984 0.3984 0.6567 0.6567 0.6931 0.6931 1.8499 1.8499 2.2523 2.2523 2.3343 2.3343 3.3136 3.3136 5.0983 5.0983 k = 0.0577-0.0996 0.3587 ( 3596 PWs) bands (ev): -48.5375 -48.5375 -21.1005 -21.1005 -20.4718 -20.4718 -20.3581 -20.3581 -12.7575 -12.7575 -10.3047 -10.3047 -8.1201 -8.1201 -1.5835 -1.5835 0.4885 0.4885 0.6293 0.6293 0.6844 0.6844 1.8386 1.8386 2.2812 2.2812 2.3381 2.3381 3.2156 3.2156 5.1222 5.1222 k = 0.0520-0.0896 0.3587 ( 3592 PWs) bands (ev): -48.5375 -48.5375 -21.1006 -21.1006 -20.4713 -20.4713 -20.3578 -20.3578 -12.7767 -12.7767 -10.3126 -10.3126 -8.0694 -8.0694 -1.6104 -1.6104 0.5698 0.5698 0.6043 0.6043 0.6842 0.6842 1.8289 1.8289 2.3067 2.3067 2.3415 2.3415 3.1192 3.1192 5.1445 5.1445 k = 0.0462-0.0797 0.3587 ( 3596 PWs) bands (ev): -48.5376 -48.5376 -21.1006 -21.1006 -20.4710 -20.4710 -20.3576 -20.3576 -12.7938 -12.7938 -10.3197 -10.3197 -8.0231 -8.0231 -1.6355 -1.6355 0.5811 0.5811 0.6191 0.6191 0.7159 0.7159 1.8210 1.8210 2.3281 2.3281 2.3446 2.3446 3.0257 3.0257 5.1650 5.1650 k = 0.0404-0.0697 0.3587 ( 3598 PWs) bands (ev): -48.5376 -48.5376 -21.1007 -21.1007 -20.4706 -20.4706 -20.3574 -20.3574 -12.8090 -12.8090 -10.3261 -10.3261 -7.9816 -7.9816 -1.6586 -1.6586 0.5610 0.5610 0.6273 0.6273 0.7861 0.7861 1.8152 1.8152 2.3442 2.3442 2.3478 2.3478 2.9367 2.9367 5.1834 5.1834 k = 0.0346-0.0598 0.3587 ( 3594 PWs) bands (ev): -48.5376 -48.5376 -21.1007 -21.1007 -20.4703 -20.4703 -20.3572 -20.3572 -12.8221 -12.8221 -10.3316 -10.3316 -7.9450 -7.9450 -1.6792 -1.6792 0.5435 0.5435 0.6245 0.6245 0.8641 0.8641 1.8118 1.8118 2.3490 2.3490 2.3562 2.3562 2.8542 2.8542 5.1998 5.1998 k = 0.0289-0.0498 0.3587 ( 3592 PWs) bands (ev): -48.5376 -48.5376 -21.1007 -21.1007 -20.4700 -20.4700 -20.3570 -20.3570 -12.8332 -12.8332 -10.3363 -10.3363 -7.9137 -7.9137 -1.6971 -1.6971 0.5285 0.5285 0.6200 0.6200 0.9389 0.9389 1.8109 1.8109 2.3510 2.3510 2.3600 2.3600 2.7812 2.7812 5.2139 5.2139 k = 0.0231-0.0398 0.3587 ( 3592 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4698 -20.4698 -20.3569 -20.3569 -12.8423 -12.8423 -10.3402 -10.3402 -7.8877 -7.8877 -1.7122 -1.7122 0.5163 0.5163 0.6156 0.6156 1.0063 1.0063 1.8126 1.8126 2.3520 2.3520 2.3564 2.3564 2.7208 2.7208 5.2256 5.2256 k = 0.0173-0.0299 0.3587 ( 3594 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4697 -20.4697 -20.3568 -20.3568 -12.8494 -12.8494 -10.3432 -10.3432 -7.8673 -7.8673 -1.7241 -1.7241 0.5067 0.5067 0.6118 0.6118 1.0632 1.0632 1.8164 1.8164 2.3434 2.3434 2.3545 2.3545 2.6756 2.6756 5.2348 5.2348 k = 0.0115-0.0199 0.3587 ( 3594 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4695 -20.4695 -20.3567 -20.3567 -12.8544 -12.8544 -10.3454 -10.3454 -7.8527 -7.8527 -1.7327 -1.7327 0.4998 0.4998 0.6091 0.6091 1.1065 1.1065 1.8215 1.8215 2.3276 2.3276 2.3552 2.3552 2.6460 2.6460 5.2415 5.2415 k = 0.0058-0.0100 0.3587 ( 3592 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4694 -20.4694 -20.3566 -20.3566 -12.8575 -12.8575 -10.3467 -10.3467 -7.8438 -7.8438 -1.7379 -1.7379 0.4957 0.4957 0.6074 0.6074 1.1338 1.1338 1.8258 1.8258 2.3138 2.3138 2.3557 2.3557 2.6299 2.6299 5.2455 5.2455 k = 0.0000 0.0000 0.3587 ( 3590 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4694 -20.4694 -20.3566 -20.3566 -12.8585 -12.8585 -10.3471 -10.3471 -7.8409 -7.8409 -1.7397 -1.7397 0.4943 0.4943 0.6069 0.6069 1.1431 1.1431 1.8276 1.8276 2.3083 2.3083 2.3558 2.3558 2.6249 2.6249 5.2468 5.2468 k = 0.0000 0.0000 0.3587 ( 3590 PWs) bands (ev): -48.5377 -48.5377 -21.1008 -21.1008 -20.4694 -20.4694 -20.3566 -20.3566 -12.8585 -12.8585 -10.3471 -10.3471 -7.8409 -7.8409 -1.7397 -1.7397 0.4943 0.4943 0.6069 0.6069 1.1431 1.1431 1.8276 1.8276 2.3083 2.3083 2.3558 2.3558 2.6249 2.6249 5.2468 5.2468 k = 0.0099 0.0057 0.3587 ( 3590 PWs) bands (ev): -48.5377 -48.5377 -21.1009 -21.1009 -20.4694 -20.4694 -20.3566 -20.3566 -12.8583 -12.8583 -10.3466 -10.3466 -7.8411 -7.8411 -1.7399 -1.7399 0.4933 0.4933 0.6052 0.6052 1.1433 1.1433 1.8273 1.8273 2.3002 2.3002 2.3613 2.3613 2.6273 2.6273 5.2468 5.2468 k = 0.0198 0.0115 0.3587 ( 3588 PWs) bands (ev): -48.5377 -48.5377 -21.1009 -21.1009 -20.4695 -20.4695 -20.3567 -20.3567 -12.8576 -12.8576 -10.3452 -10.3452 -7.8418 -7.8418 -1.7407 -1.7407 0.4903 0.4903 0.6002 0.6002 1.1439 1.1439 1.8265 1.8265 2.2819 2.2819 2.3722 2.3722 2.6342 2.6342 5.2466 5.2466 k = 0.0297 0.0172 0.3587 ( 3592 PWs) bands (ev): -48.5377 -48.5377 -21.1010 -21.1010 -20.4696 -20.4696 -20.3568 -20.3568 -12.8564 -12.8564 -10.3428 -10.3428 -7.8430 -7.8430 -1.7419 -1.7419 0.4848 0.4848 0.5922 0.5922 1.1448 1.1448 1.8251 1.8251 2.2588 2.2588 2.3835 2.3835 2.6451 2.6451 5.2464 5.2464 k = 0.0396 0.0229 0.3587 ( 3590 PWs) bands (ev): -48.5377 -48.5377 -21.1011 -21.1011 -20.4696 -20.4696 -20.3569 -20.3569 -12.8548 -12.8548 -10.3395 -10.3395 -7.8447 -7.8447 -1.7436 -1.7436 0.4763 0.4763 0.5820 0.5820 1.1461 1.1461 1.8232 1.8232 2.2327 2.2327 2.3942 2.3942 2.6594 2.6594 5.2461 5.2461 k = 0.0495 0.0287 0.3587 ( 3588 PWs) bands (ev): -48.5376 -48.5376 -21.1012 -21.1012 -20.4698 -20.4698 -20.3570 -20.3570 -12.8527 -12.8527 -10.3352 -10.3352 -7.8468 -7.8468 -1.7458 -1.7458 0.4642 0.4642 0.5704 0.5704 1.1478 1.1478 1.8208 1.8208 2.2045 2.2045 2.4041 2.4041 2.6761 2.6761 5.2458 5.2458 k = 0.0594 0.0344 0.3587 ( 3588 PWs) bands (ev): -48.5376 -48.5376 -21.1013 -21.1013 -20.4699 -20.4699 -20.3572 -20.3572 -12.8502 -12.8502 -10.3300 -10.3300 -7.8493 -7.8493 -1.7484 -1.7484 0.4474 0.4474 0.5583 0.5583 1.1498 1.1498 1.8178 1.8178 2.1746 2.1746 2.4135 2.4135 2.6947 2.6947 5.2453 5.2453 k = 0.0693 0.0402 0.3587 ( 3585 PWs) bands (ev): -48.5376 -48.5376 -21.1015 -21.1015 -20.4701 -20.4701 -20.3575 -20.3575 -12.8473 -12.8473 -10.3238 -10.3238 -7.8524 -7.8524 -1.7515 -1.7515 0.4254 0.4254 0.5468 0.5468 1.1522 1.1522 1.8144 1.8144 2.1435 2.1435 2.4228 2.4228 2.7144 2.7144 5.2448 5.2448 k = 0.0792 0.0459 0.3587 ( 3592 PWs) bands (ev): -48.5376 -48.5376 -21.1017 -21.1017 -20.4703 -20.4703 -20.3578 -20.3578 -12.8439 -12.8439 -10.3168 -10.3168 -7.8558 -7.8558 -1.7550 -1.7550 0.3978 0.3978 0.5361 0.5361 1.1548 1.1548 1.8104 1.8104 2.1112 2.1112 2.4320 2.4320 2.7350 2.7350 5.2442 5.2442 k = 0.0891 0.0516 0.3587 ( 3592 PWs) bands (ev): -48.5375 -48.5375 -21.1019 -21.1019 -20.4706 -20.4706 -20.3581 -20.3581 -12.8402 -12.8402 -10.3088 -10.3088 -7.8597 -7.8597 -1.7590 -1.7590 0.3650 0.3650 0.5263 0.5263 1.1578 1.1578 1.8059 1.8059 2.0782 2.0782 2.4415 2.4415 2.7559 2.7559 5.2436 5.2436 k = 0.0989 0.0574 0.3587 ( 3592 PWs) bands (ev): -48.5375 -48.5375 -21.1021 -21.1021 -20.4708 -20.4708 -20.3584 -20.3584 -12.8360 -12.8360 -10.3000 -10.3000 -7.8640 -7.8640 -1.7633 -1.7633 0.3274 0.3274 0.5171 0.5171 1.1611 1.1611 1.8010 1.8010 2.0445 2.0445 2.4512 2.4512 2.7770 2.7770 5.2429 5.2429 k = 0.1088 0.0631 0.3587 ( 3594 PWs) bands (ev): -48.5374 -48.5374 -21.1023 -21.1023 -20.4711 -20.4711 -20.3588 -20.3588 -12.8315 -12.8315 -10.2904 -10.2904 -7.8687 -7.8687 -1.7680 -1.7680 0.2856 0.2856 0.5084 0.5084 1.1646 1.1646 1.7957 1.7957 2.0102 2.0102 2.4614 2.4614 2.7980 2.7980 5.2421 5.2421 k = 0.1187 0.0688 0.3587 ( 3588 PWs) bands (ev): -48.5374 -48.5374 -21.1026 -21.1026 -20.4714 -20.4714 -20.3591 -20.3591 -12.8266 -12.8266 -10.2799 -10.2799 -7.8738 -7.8738 -1.7731 -1.7731 0.2399 0.2399 0.4998 0.4998 1.1683 1.1683 1.7899 1.7899 1.9755 1.9755 2.4721 2.4721 2.8189 2.8189 5.2413 5.2413 k = 0.1286 0.0746 0.3587 ( 3589 PWs) bands (ev): -48.5373 -48.5373 -21.1029 -21.1029 -20.4718 -20.4718 -20.3596 -20.3596 -12.8213 -12.8213 -10.2686 -10.2686 -7.8792 -7.8792 -1.7785 -1.7785 0.1910 0.1910 0.4912 0.4912 1.1723 1.1723 1.7836 1.7836 1.9404 1.9404 2.4832 2.4832 2.8395 2.8395 5.2404 5.2404 k = 0.1385 0.0803 0.3587 ( 3588 PWs) bands (ev): -48.5373 -48.5373 -21.1032 -21.1032 -20.4721 -20.4721 -20.3600 -20.3600 -12.8158 -12.8158 -10.2566 -10.2566 -7.8851 -7.8851 -1.7843 -1.7843 0.1392 0.1392 0.4826 0.4826 1.1764 1.1764 1.7770 1.7770 1.9051 1.9051 2.4948 2.4948 2.8598 2.8598 5.2395 5.2395 k = 0.1484 0.0860 0.3587 ( 3590 PWs) bands (ev): -48.5372 -48.5372 -21.1035 -21.1035 -20.4725 -20.4725 -20.3604 -20.3604 -12.8099 -12.8099 -10.2438 -10.2438 -7.8912 -7.8912 -1.7903 -1.7903 0.0849 0.0849 0.4739 0.4739 1.1807 1.1807 1.7700 1.7700 1.8696 1.8696 2.5068 2.5068 2.8796 2.8796 5.2386 5.2386 k = 0.1583 0.0918 0.3587 ( 3592 PWs) bands (ev): -48.5372 -48.5372 -21.1039 -21.1039 -20.4729 -20.4729 -20.3609 -20.3609 -12.8038 -12.8038 -10.2302 -10.2302 -7.8977 -7.8977 -1.7966 -1.7966 0.0284 0.0284 0.4649 0.4649 1.1851 1.1851 1.7627 1.7627 1.8339 1.8339 2.5194 2.5194 2.8991 2.8991 5.2376 5.2376 k = 0.1682 0.0975 0.3587 ( 3590 PWs) bands (ev): -48.5371 -48.5371 -21.1042 -21.1042 -20.4733 -20.4733 -20.3614 -20.3614 -12.7974 -12.7974 -10.2160 -10.2160 -7.9044 -7.9044 -1.8032 -1.8032 -0.0300 -0.0300 0.4557 0.4557 1.1896 1.1896 1.7549 1.7549 1.7984 1.7984 2.5323 2.5323 2.9182 2.9182 5.2366 5.2366 k = 0.1781 0.1033 0.3587 ( 3596 PWs) bands (ev): -48.5371 -48.5371 -21.1047 -21.1047 -20.4737 -20.4737 -20.3619 -20.3619 -12.7909 -12.7909 -10.2012 -10.2012 -7.9115 -7.9115 -1.8099 -1.8099 -0.0898 -0.0898 0.4463 0.4463 1.1941 1.1941 1.7458 1.7458 1.7636 1.7636 2.5456 2.5456 2.9369 2.9369 5.2356 5.2356 k = 0.1880 0.1090 0.3587 ( 3601 PWs) bands (ev): -48.5370 -48.5370 -21.1051 -21.1051 -20.4741 -20.4741 -20.3624 -20.3624 -12.7841 -12.7841 -10.1857 -10.1857 -7.9188 -7.9188 -1.8169 -1.8169 -0.1509 -0.1509 0.4367 0.4367 1.1987 1.1987 1.7240 1.7240 1.7415 1.7415 2.5593 2.5593 2.9553 2.9553 5.2346 5.2346 k = 0.1979 0.1147 0.3587 ( 3604 PWs) bands (ev): -48.5369 -48.5369 -21.1055 -21.1055 -20.4746 -20.4746 -20.3629 -20.3629 -12.7772 -12.7772 -10.1697 -10.1697 -7.9264 -7.9264 -1.8239 -1.8239 -0.2128 -0.2128 0.4269 0.4269 1.2033 1.2033 1.6893 1.6893 1.7320 1.7320 2.5732 2.5732 2.9733 2.9733 5.2336 5.2336 k = 0.2078 0.1205 0.3587 ( 3608 PWs) bands (ev): -48.5369 -48.5369 -21.1060 -21.1060 -20.4750 -20.4750 -20.3635 -20.3635 -12.7701 -12.7701 -10.1531 -10.1531 -7.9342 -7.9342 -1.8311 -1.8311 -0.2753 -0.2753 0.4168 0.4168 1.2078 1.2078 1.6538 1.6538 1.7232 1.7232 2.5874 2.5874 2.9911 2.9911 5.2326 5.2326 k = 0.2177 0.1262 0.3587 ( 3610 PWs) bands (ev): -48.5368 -48.5368 -21.1064 -21.1064 -20.4755 -20.4755 -20.3640 -20.3640 -12.7630 -12.7630 -10.1360 -10.1360 -7.9421 -7.9421 -1.8384 -1.8384 -0.3382 -0.3382 0.4066 0.4066 1.2123 1.2123 1.6183 1.6183 1.7144 1.7144 2.6018 2.6018 3.0086 3.0086 5.2316 5.2316 k = 0.2276 0.1319 0.3587 ( 3611 PWs) bands (ev): -48.5367 -48.5367 -21.1068 -21.1068 -20.4759 -20.4759 -20.3646 -20.3646 -12.7558 -12.7558 -10.1184 -10.1184 -7.9503 -7.9503 -1.8458 -1.8458 -0.4011 -0.4011 0.3961 0.3961 1.2168 1.2168 1.5830 1.5830 1.7055 1.7055 2.6163 2.6163 3.0258 3.0258 5.2307 5.2307 k = 0.2375 0.1377 0.3587 ( 3615 PWs) bands (ev): -48.5367 -48.5367 -21.1073 -21.1073 -20.4764 -20.4764 -20.3651 -20.3651 -12.7486 -12.7486 -10.1004 -10.1004 -7.9586 -7.9586 -1.8532 -1.8532 -0.4639 -0.4639 0.3855 0.3855 1.2211 1.2211 1.5479 1.5479 1.6966 1.6966 2.6309 2.6309 3.0428 3.0428 5.2298 5.2298 k = 0.2474 0.1434 0.3587 ( 3616 PWs) bands (ev): -48.5366 -48.5366 -21.1077 -21.1077 -20.4769 -20.4769 -20.3657 -20.3657 -12.7414 -12.7414 -10.0821 -10.0821 -7.9671 -7.9671 -1.8606 -1.8606 -0.5262 -0.5262 0.3746 0.3746 1.2254 1.2254 1.5131 1.5131 1.6875 1.6875 2.6456 2.6456 3.0597 3.0597 5.2290 5.2290 k = 0.2573 0.1491 0.3587 ( 3626 PWs) bands (ev): -48.5365 -48.5365 -21.1082 -21.1082 -20.4774 -20.4774 -20.3662 -20.3662 -12.7342 -12.7342 -10.0634 -10.0634 -7.9756 -7.9756 -1.8679 -1.8679 -0.5878 -0.5878 0.3636 0.3636 1.2294 1.2294 1.4787 1.4787 1.6784 1.6784 2.6603 2.6603 3.0764 3.0764 5.2282 5.2282 k = 0.2672 0.1549 0.3587 ( 3622 PWs) bands (ev): -48.5365 -48.5365 -21.1086 -21.1086 -20.4778 -20.4778 -20.3668 -20.3668 -12.7272 -12.7272 -10.0444 -10.0444 -7.9843 -7.9843 -1.8752 -1.8752 -0.6486 -0.6486 0.3524 0.3524 1.2333 1.2333 1.4447 1.4447 1.6694 1.6694 2.6749 2.6749 3.0930 3.0930 5.2274 5.2274 k = 0.2771 0.1606 0.3587 ( 3627 PWs) bands (ev): -48.5364 -48.5364 -21.1091 -21.1091 -20.4783 -20.4783 -20.3673 -20.3673 -12.7203 -12.7203 -10.0252 -10.0252 -7.9930 -7.9930 -1.8824 -1.8824 -0.7083 -0.7083 0.3410 0.3410 1.2369 1.2369 1.4114 1.4114 1.6603 1.6603 2.6893 2.6893 3.1095 3.1095 5.2267 5.2267 k = 0.2870 0.1664 0.3587 ( 3627 PWs) bands (ev): -48.5363 -48.5363 -21.1095 -21.1095 -20.4787 -20.4787 -20.3678 -20.3678 -12.7135 -12.7135 -10.0058 -10.0058 -8.0018 -8.0018 -1.8895 -1.8895 -0.7666 -0.7666 0.3295 0.3295 1.2400 1.2400 1.3789 1.3789 1.6513 1.6513 2.7037 2.7037 3.1260 3.1260 5.2262 5.2262 k = 0.2968 0.1721 0.3587 ( 3625 PWs) bands (ev): -48.5363 -48.5363 -21.1099 -21.1099 -20.4791 -20.4791 -20.3683 -20.3683 -12.7070 -12.7070 -9.9862 -9.9862 -8.0107 -8.0107 -1.8964 -1.8964 -0.8234 -0.8234 0.3178 0.3178 1.2424 1.2424 1.3476 1.3476 1.6423 1.6423 2.7179 2.7179 3.1424 3.1424 5.2257 5.2257 k = 0.3067 0.1778 0.3587 ( 3629 PWs) bands (ev): -48.5362 -48.5362 -21.1103 -21.1103 -20.4796 -20.4796 -20.3688 -20.3688 -12.7006 -12.7006 -9.9665 -9.9665 -8.0195 -8.0195 -1.9031 -1.9031 -0.8786 -0.8786 0.3060 0.3060 1.2432 1.2432 1.3184 1.3184 1.6334 1.6334 2.7318 2.7318 3.1588 3.1588 5.2252 5.2252 k = 0.3166 0.1836 0.3587 ( 3627 PWs) bands (ev): -48.5361 -48.5361 -21.1107 -21.1107 -20.4800 -20.4800 -20.3693 -20.3693 -12.6946 -12.6946 -9.9468 -9.9468 -8.0284 -8.0284 -1.9097 -1.9097 -0.9319 -0.9319 0.2939 0.2939 1.2400 1.2400 1.2938 1.2938 1.6247 1.6247 2.7454 2.7454 3.1751 3.1751 5.2250 5.2250 k = 0.3265 0.1893 0.3587 ( 3626 PWs) bands (ev): -48.5361 -48.5361 -21.1111 -21.1111 -20.4804 -20.4804 -20.3697 -20.3697 -12.6889 -12.6889 -9.9270 -9.9270 -8.0372 -8.0372 -1.9160 -1.9160 -0.9832 -0.9832 0.2817 0.2817 1.2278 1.2278 1.2789 1.2789 1.6160 1.6160 2.7588 2.7588 3.1914 3.1914 5.2248 5.2248 k = 0.3364 0.1950 0.3587 ( 3627 PWs) bands (ev): -48.5360 -48.5360 -21.1115 -21.1115 -20.4807 -20.4807 -20.3702 -20.3702 -12.6836 -12.6836 -9.9073 -9.9073 -8.0460 -8.0460 -1.9220 -1.9220 -1.0323 -1.0323 0.2693 0.2693 1.2060 1.2060 1.2742 1.2742 1.6076 1.6076 2.7718 2.7718 3.2076 3.2076 5.2247 5.2247 k = 0.3463 0.2008 0.3587 ( 3628 PWs) bands (ev): -48.5360 -48.5360 -21.1119 -21.1119 -20.4811 -20.4811 -20.3706 -20.3706 -12.6786 -12.6786 -9.8876 -9.8876 -8.0547 -8.0547 -1.9278 -1.9278 -1.0791 -1.0791 0.2567 0.2567 1.1803 1.1803 1.2743 1.2743 1.5994 1.5994 2.7845 2.7845 3.2238 3.2238 5.2247 5.2247 k = 0.3562 0.2065 0.3587 ( 3626 PWs) bands (ev): -48.5359 -48.5359 -21.1122 -21.1122 -20.4814 -20.4814 -20.3710 -20.3710 -12.6741 -12.6741 -9.8680 -9.8680 -8.0634 -8.0634 -1.9333 -1.9333 -1.1235 -1.1235 0.2438 0.2438 1.1539 1.1539 1.2761 1.2761 1.5913 1.5913 2.7968 2.7968 3.2399 3.2399 5.2249 5.2249 k = 0.3661 0.2122 0.3587 ( 3620 PWs) bands (ev): -48.5358 -48.5358 -21.1125 -21.1125 -20.4817 -20.4817 -20.3713 -20.3713 -12.6701 -12.6701 -9.8486 -9.8486 -8.0720 -8.0720 -1.9385 -1.9385 -1.1652 -1.1652 0.2308 0.2308 1.1277 1.1277 1.2787 1.2787 1.5836 1.5836 2.8087 2.8087 3.2559 3.2559 5.2252 5.2252 k = 0.3760 0.2180 0.3587 ( 3616 PWs) bands (ev): -48.5358 -48.5358 -21.1128 -21.1128 -20.4820 -20.4820 -20.3716 -20.3716 -12.6665 -12.6665 -9.8294 -9.8294 -8.0805 -8.0805 -1.9433 -1.9433 -1.2043 -1.2043 0.2174 0.2174 1.1023 1.1023 1.2816 1.2816 1.5760 1.5760 2.8202 2.8202 3.2718 3.2718 5.2257 5.2257 k = 0.3859 0.2237 0.3587 ( 3618 PWs) bands (ev): -48.5357 -48.5357 -21.1131 -21.1131 -20.4823 -20.4823 -20.3720 -20.3720 -12.6635 -12.6635 -9.8105 -9.8105 -8.0889 -8.0889 -1.9477 -1.9477 -1.2406 -1.2406 0.2039 0.2039 1.0778 1.0778 1.2848 1.2848 1.5687 1.5687 2.8312 2.8312 3.2876 3.2876 5.2263 5.2263 k = 0.3958 0.2295 0.3587 ( 3613 PWs) bands (ev): -48.5357 -48.5357 -21.1133 -21.1133 -20.4825 -20.4825 -20.3722 -20.3722 -12.6611 -12.6611 -9.7918 -9.7918 -8.0972 -8.0972 -1.9518 -1.9518 -1.2740 -1.2740 0.1900 0.1900 1.0544 1.0544 1.2882 1.2882 1.5618 1.5618 2.8418 2.8418 3.3032 3.3032 5.2270 5.2270 k = 0.4057 0.2352 0.3587 ( 3617 PWs) bands (ev): -48.5356 -48.5356 -21.1136 -21.1136 -20.4828 -20.4828 -20.3725 -20.3725 -12.6593 -12.6593 -9.7734 -9.7734 -8.1053 -8.1053 -1.9554 -1.9554 -1.3044 -1.3044 0.1758 0.1758 1.0322 1.0322 1.2918 1.2918 1.5551 1.5551 2.8519 2.8519 3.3187 3.3187 5.2279 5.2279 k = 0.4156 0.2409 0.3587 ( 3624 PWs) bands (ev): -48.5356 -48.5356 -21.1138 -21.1138 -20.4830 -20.4830 -20.3728 -20.3728 -12.6580 -12.6580 -9.7554 -9.7554 -8.1133 -8.1133 -1.9587 -1.9587 -1.3317 -1.3317 0.1613 0.1613 1.0113 1.0113 1.2957 1.2957 1.5488 1.5488 2.8615 2.8615 3.3339 3.3339 5.2290 5.2290 k = 0.4255 0.2467 0.3587 ( 3620 PWs) bands (ev): -48.5356 -48.5356 -21.1139 -21.1139 -20.4832 -20.4832 -20.3730 -20.3730 -12.6574 -12.6574 -9.7378 -9.7378 -8.1211 -8.1211 -1.9615 -1.9615 -1.3559 -1.3559 0.1464 0.1464 0.9919 0.9919 1.2997 1.2997 1.5428 1.5428 2.8706 2.8706 3.3489 3.3489 5.2302 5.2302 k = 0.4354 0.2524 0.3587 ( 3621 PWs) bands (ev): -48.5356 -48.5356 -21.1140 -21.1140 -20.4834 -20.4834 -20.3732 -20.3732 -12.6575 -12.6575 -9.7206 -9.7206 -8.1288 -8.1288 -1.9639 -1.9639 -1.3769 -1.3769 0.1312 0.1312 0.9739 0.9739 1.3040 1.3040 1.5371 1.5371 2.8792 2.8792 3.3636 3.3636 5.2316 5.2316 k = 0.4453 0.2581 0.3587 ( 3621 PWs) bands (ev): -48.5355 -48.5355 -21.1140 -21.1140 -20.4836 -20.4836 -20.3734 -20.3734 -12.6582 -12.6582 -9.7038 -9.7038 -8.1363 -8.1363 -1.9658 -1.9658 -1.3946 -1.3946 0.1157 0.1157 0.9573 0.9573 1.3085 1.3085 1.5318 1.5318 2.8873 2.8873 3.3781 3.3781 5.2332 5.2332 k = 0.4552 0.2639 0.3587 ( 3615 PWs) bands (ev): -48.5355 -48.5355 -21.1141 -21.1141 -20.4837 -20.4837 -20.3735 -20.3735 -12.6597 -12.6597 -9.6876 -9.6876 -8.1437 -8.1437 -1.9673 -1.9673 -1.4090 -1.4090 0.0998 0.0998 0.9424 0.9424 1.3134 1.3134 1.5269 1.5269 2.8948 2.8948 3.3922 3.3922 5.2349 5.2349 k = 0.5000 0.2899-0.2264 ( 3598 PWs) bands (ev): -48.5354 -48.5354 -21.1113 -21.1113 -20.4838 -20.4838 -20.3738 -20.3738 -12.7281 -12.7281 -9.4867 -9.4867 -8.2531 -8.2531 -1.9768 -1.9768 -1.3422 -1.3422 -0.0012 -0.0012 0.8767 0.8767 1.3605 1.3605 1.5537 1.5537 2.7728 2.7728 3.4615 3.4615 5.1930 5.1930 k = 0.5057 0.2801-0.2264 ( 3598 PWs) bands (ev): -48.5354 -48.5354 -21.1112 -21.1112 -20.4839 -20.4839 -20.3738 -20.3738 -12.7271 -12.7271 -9.4864 -9.4864 -8.2561 -8.2561 -1.9753 -1.9753 -1.3413 -1.3413 0.0006 0.0006 0.8771 0.8771 1.3216 1.3216 1.5901 1.5901 2.7747 2.7747 3.4620 3.4620 5.1915 5.1915 k = 0.5113 0.2703-0.2264 ( 3598 PWs) bands (ev): -48.5354 -48.5354 -21.1112 -21.1112 -20.4839 -20.4839 -20.3738 -20.3738 -12.7243 -12.7243 -9.4855 -9.4855 -8.2648 -8.2648 -1.9710 -1.9710 -1.3384 -1.3384 0.0057 0.0057 0.8784 0.8784 1.2425 1.2425 1.6618 1.6618 2.7804 2.7804 3.4636 3.4636 5.1872 5.1872 k = 0.5170 0.2605-0.2264 ( 3605 PWs) bands (ev): -48.5354 -48.5354 -21.1112 -21.1112 -20.4840 -20.4840 -20.3738 -20.3738 -12.7196 -12.7196 -9.4840 -9.4840 -8.2793 -8.2793 -1.9639 -1.9639 -1.3337 -1.3337 0.0143 0.0143 0.8804 0.8804 1.1517 1.1517 1.7399 1.7399 2.7899 2.7899 3.4664 3.4664 5.1802 5.1802 k = 0.5227 0.2507-0.2264 ( 3607 PWs) bands (ev): -48.5354 -48.5354 -21.1111 -21.1111 -20.4841 -20.4841 -20.3739 -20.3739 -12.7130 -12.7130 -9.4820 -9.4820 -8.2994 -8.2994 -1.9541 -1.9541 -1.3271 -1.3271 0.0263 0.0263 0.8833 0.8833 1.0565 1.0565 1.8171 1.8171 2.8030 2.8030 3.4708 3.4708 5.1704 5.1704 k = 0.5283 0.2410-0.2264 ( 3609 PWs) bands (ev): -48.5354 -48.5354 -21.1110 -21.1110 -20.4842 -20.4842 -20.3739 -20.3739 -12.7046 -12.7046 -9.4794 -9.4794 -8.3250 -8.3250 -1.9418 -1.9418 -1.3186 -1.3186 0.0418 0.0418 0.8869 0.8869 0.9591 0.9591 1.8911 1.8911 2.8196 2.8196 3.4771 3.4771 5.1579 5.1579 k = 0.5340 0.2312-0.2264 ( 3609 PWs) bands (ev): -48.5354 -48.5354 -21.1108 -21.1108 -20.4844 -20.4844 -20.3740 -20.3740 -12.6943 -12.6943 -9.4762 -9.4762 -8.3560 -8.3560 -1.9272 -1.9272 -1.3082 -1.3082 0.0606 0.0606 0.8598 0.8598 0.8921 0.8921 1.9604 1.9604 2.8393 2.8393 3.4860 3.4860 5.1430 5.1430 k = 0.5397 0.2214-0.2264 ( 3617 PWs) bands (ev): -48.5354 -48.5354 -21.1107 -21.1107 -20.4845 -20.4845 -20.3741 -20.3741 -12.6822 -12.6822 -9.4725 -9.4725 -8.3922 -8.3922 -1.9105 -1.9105 -1.2959 -1.2959 0.0828 0.0828 0.7610 0.7610 0.8970 0.8970 2.0243 2.0243 2.8614 2.8614 3.4981 3.4981 5.1257 5.1257 k = 0.5454 0.2116-0.2264 ( 3615 PWs) bands (ev): -48.5354 -48.5354 -21.1105 -21.1105 -20.4847 -20.4847 -20.3741 -20.3741 -12.6681 -12.6681 -9.4683 -9.4683 -8.4332 -8.4332 -1.8920 -1.8920 -1.2818 -1.2818 0.1083 0.1083 0.6617 0.6617 0.9031 0.9031 2.0825 2.0825 2.8851 2.8851 3.5142 3.5142 5.1063 5.1063 k = 0.5510 0.2018-0.2264 ( 3609 PWs) bands (ev): -48.5354 -48.5354 -21.1103 -21.1103 -20.4849 -20.4849 -20.3742 -20.3742 -12.6523 -12.6523 -9.4635 -9.4635 -8.4789 -8.4789 -1.8719 -1.8719 -1.2658 -1.2658 0.1371 0.1371 0.5627 0.5627 0.9100 0.9100 2.1349 2.1349 2.9091 2.9091 3.5354 3.5354 5.0849 5.0849 k = 0.5567 0.1921-0.2264 ( 3613 PWs) bands (ev): -48.5354 -48.5354 -21.1100 -21.1100 -20.4851 -20.4851 -20.3743 -20.3743 -12.6346 -12.6346 -9.4583 -9.4583 -8.5291 -8.5291 -1.8506 -1.8506 -1.2480 -1.2480 0.1690 0.1690 0.4641 0.4641 0.9176 0.9176 2.1815 2.1815 2.9322 2.9322 3.5623 3.5623 5.0617 5.0617 k = 0.5624 0.1823-0.2264 ( 3615 PWs) bands (ev): -48.5354 -48.5354 -21.1098 -21.1098 -20.4854 -20.4854 -20.3744 -20.3744 -12.6151 -12.6151 -9.4525 -9.4525 -8.5834 -8.5834 -1.8282 -1.8282 -1.2283 -1.2283 0.2039 0.2039 0.3664 0.3664 0.9260 0.9260 2.2228 2.2228 2.9532 2.9532 3.5957 3.5957 5.0369 5.0369 k = 0.5680 0.1725-0.2264 ( 3619 PWs) bands (ev): -48.5354 -48.5354 -21.1095 -21.1095 -20.4857 -20.4857 -20.3745 -20.3745 -12.5937 -12.5937 -9.4464 -9.4464 -8.6416 -8.6416 -1.8052 -1.8052 -1.2068 -1.2068 0.2413 0.2413 0.2701 0.2701 0.9352 0.9352 2.2591 2.2591 2.9711 2.9711 3.6357 3.6357 5.0108 5.0108 k = 0.5737 0.1627-0.2264 ( 3619 PWs) bands (ev): -48.5354 -48.5354 -21.1092 -21.1092 -20.4859 -20.4859 -20.3745 -20.3745 -12.5706 -12.5706 -9.4398 -9.4398 -8.7033 -8.7033 -1.7818 -1.7818 -1.1835 -1.1835 0.1734 0.1734 0.2832 0.2832 0.9450 0.9450 2.2910 2.2910 2.9852 2.9852 3.6822 3.6822 4.9835 4.9835 k = 0.5794 0.1529-0.2264 ( 3623 PWs) bands (ev): -48.5354 -48.5354 -21.1089 -21.1089 -20.4863 -20.4863 -20.3746 -20.3746 -12.5456 -12.5456 -9.4329 -9.4329 -8.7684 -8.7684 -1.7582 -1.7582 -1.1583 -1.1583 0.0792 0.0792 0.3267 0.3267 0.9556 0.9556 2.3189 2.3189 2.9955 2.9955 3.7347 3.7347 4.9553 4.9553 k = 0.5850 0.1432-0.2264 ( 3625 PWs) bands (ev): -48.5354 -48.5354 -21.1085 -21.1085 -20.4866 -20.4866 -20.3747 -20.3747 -12.5189 -12.5189 -9.4255 -9.4255 -8.8365 -8.8365 -1.7348 -1.7348 -1.1314 -1.1314 -0.0137 -0.0137 0.3728 0.3728 0.9669 0.9669 2.3433 2.3433 3.0022 3.0022 3.7922 3.7922 4.9265 4.9265 k = 0.5907 0.1334-0.2264 ( 3631 PWs) bands (ev): -48.5354 -48.5354 -21.1082 -21.1082 -20.4869 -20.4869 -20.3748 -20.3748 -12.4904 -12.4904 -9.4179 -9.4179 -8.9073 -8.9073 -1.7117 -1.7117 -1.1027 -1.1027 -0.1049 -0.1049 0.4212 0.4212 0.9789 0.9789 2.3645 2.3645 3.0059 3.0059 3.8537 3.8537 4.8971 4.8971 k = 0.5964 0.1236-0.2264 ( 3635 PWs) bands (ev): -48.5354 -48.5354 -21.1078 -21.1078 -20.4873 -20.4873 -20.3749 -20.3749 -12.4601 -12.4601 -9.4100 -9.4100 -8.9806 -8.9806 -1.6892 -1.6892 -1.0723 -1.0723 -0.1942 -0.1942 0.4718 0.4718 0.9915 0.9915 2.3827 2.3827 3.0071 3.0071 3.9182 3.9182 4.8675 4.8675 k = 0.6021 0.1138-0.2264 ( 3635 PWs) bands (ev): -48.5354 -48.5354 -21.1074 -21.1074 -20.4877 -20.4877 -20.3750 -20.3750 -12.4282 -12.4282 -9.4018 -9.4018 -9.0562 -9.0562 -1.6674 -1.6674 -1.0402 -1.0402 -0.2816 -0.2816 0.5243 0.5243 1.0049 1.0049 2.3981 2.3981 3.0066 3.0066 3.9846 3.9846 4.8379 4.8379 k = 0.6077 0.1040-0.2264 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1070 -21.1070 -20.4880 -20.4880 -20.3751 -20.3751 -12.3945 -12.3945 -9.3934 -9.3934 -9.1336 -9.1336 -1.6466 -1.6466 -1.0064 -1.0064 -0.3668 -0.3668 0.5785 0.5785 1.0190 1.0190 2.4107 2.4107 3.0049 3.0049 4.0521 4.0521 4.8083 4.8083 k = 0.6134 0.0943-0.2264 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1066 -21.1066 -20.4884 -20.4884 -20.3751 -20.3751 -12.3592 -12.3592 -9.3849 -9.3849 -9.2128 -9.2128 -1.6269 -1.6269 -0.9710 -0.9710 -0.4498 -0.4498 0.6340 0.6340 1.0338 1.0338 2.4203 2.4203 3.0027 3.0027 4.1199 4.1199 4.7789 4.7789 k = 0.6191 0.0845-0.2264 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1062 -21.1062 -20.4887 -20.4887 -20.3751 -20.3751 -12.3222 -12.3222 -9.3762 -9.3762 -9.2935 -9.2935 -1.6085 -1.6085 -0.9341 -0.9341 -0.5302 -0.5302 0.6906 0.6906 1.0494 1.0494 2.4270 2.4270 3.0007 3.0007 4.1874 4.1874 4.7500 4.7500 k = 0.6247 0.0747-0.2264 ( 3643 PWs) bands (ev): -48.5354 -48.5354 -21.1058 -21.1058 -20.4891 -20.4891 -20.3751 -20.3751 -12.2836 -12.2836 -9.3754 -9.3754 -9.3675 -9.3675 -1.5914 -1.5914 -0.8960 -0.8960 -0.6077 -0.6077 0.7478 0.7478 1.0659 1.0659 2.4307 2.4307 2.9993 2.9993 4.2539 4.2539 4.7215 4.7215 k = 0.6304 0.0649-0.2264 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1053 -21.1053 -20.4894 -20.4894 -20.3751 -20.3751 -12.2435 -12.2435 -9.4583 -9.4583 -9.3587 -9.3587 -1.5758 -1.5758 -0.8576 -0.8576 -0.6813 -0.6813 0.8054 0.8054 1.0834 1.0834 2.4311 2.4311 2.9990 2.9990 4.3191 4.3191 4.6936 4.6936 k = 0.6361 0.0552-0.2264 ( 3641 PWs) bands (ev): -48.5354 -48.5354 -21.1049 -21.1049 -20.4898 -20.4898 -20.3751 -20.3751 -12.2018 -12.2018 -9.5420 -9.5420 -9.3499 -9.3499 -1.5618 -1.5618 -0.8250 -0.8250 -0.7448 -0.7448 0.8628 0.8628 1.1022 1.1022 2.4281 2.4281 3.0002 3.0002 4.3824 4.3824 4.6664 4.6664 k = 0.6417 0.0454-0.2264 ( 3637 PWs) bands (ev): -48.5354 -48.5354 -21.1044 -21.1044 -20.4901 -20.4901 -20.3751 -20.3751 -12.1586 -12.1586 -9.6262 -9.6262 -9.3412 -9.3412 -1.5494 -1.5494 -0.8439 -0.8439 -0.7525 -0.7525 0.9194 0.9194 1.1227 1.1227 2.4219 2.4219 3.0031 3.0031 4.4436 4.4436 4.6398 4.6398 k = 0.6474 0.0356-0.2264 ( 3645 PWs) bands (ev): -48.5354 -48.5354 -21.1040 -21.1040 -20.4905 -20.4905 -20.3751 -20.3751 -12.1141 -12.1141 -9.7109 -9.7109 -9.3326 -9.3326 -1.5388 -1.5388 -0.9042 -0.9042 -0.7143 -0.7143 0.9741 0.9741 1.1456 1.1456 2.4122 2.4122 3.0079 3.0079 4.5023 4.5023 4.6140 4.6140 k = 0.6531 0.0258-0.2264 ( 3637 PWs) bands (ev): -48.5354 -48.5354 -21.1035 -21.1035 -20.4908 -20.4908 -20.3750 -20.3750 -12.0681 -12.0681 -9.7956 -9.7956 -9.3241 -9.3241 -1.5299 -1.5299 -0.9668 -0.9668 -0.6692 -0.6692 1.0256 1.0256 1.1722 1.1722 2.3993 2.3993 3.0147 3.0147 4.5581 4.5581 4.5891 4.5891 k = 0.3469-0.5984 0.0000 ( 3637 PWs) bands (ev): -48.5354 -48.5354 -21.1035 -21.1035 -20.4908 -20.4908 -20.3750 -20.3750 -12.0681 -12.0681 -9.7956 -9.7956 -9.3241 -9.3241 -1.5299 -1.5299 -0.9668 -0.9668 -0.6692 -0.6692 1.0256 1.0256 1.1722 1.1722 2.3993 2.3993 3.0147 3.0147 4.5581 4.5581 4.5891 4.5891 k = 0.3411-0.5884 0.0000 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1030 -21.1030 -20.4911 -20.4911 -20.3749 -20.3749 -12.0200 -12.0200 -9.8820 -9.8820 -9.3157 -9.3157 -1.5227 -1.5227 -1.0286 -1.0286 -0.6206 -0.6206 1.0728 1.0728 1.2048 1.2048 2.3830 2.3830 3.0236 3.0236 4.5633 4.5633 4.6129 4.6129 k = 0.3354-0.5785 0.0000 ( 3635 PWs) bands (ev): -48.5354 -48.5354 -21.1025 -21.1025 -20.4914 -20.4914 -20.3748 -20.3748 -11.9708 -11.9708 -9.9681 -9.9681 -9.3076 -9.3076 -1.5174 -1.5174 -1.0876 -1.0876 -0.5700 -0.5700 1.1131 1.1131 1.2443 1.2443 2.3637 2.3637 3.0343 3.0343 4.5389 4.5389 4.6636 4.6636 k = 0.3296-0.5685 0.0000 ( 3635 PWs) bands (ev): -48.5354 -48.5354 -21.1020 -21.1020 -20.4917 -20.4917 -20.3747 -20.3747 -11.9204 -11.9204 -10.0536 -10.0536 -9.2997 -9.2997 -1.5140 -1.5140 -1.1434 -1.1434 -0.5178 -0.5178 1.1467 1.1467 1.2902 1.2902 2.3416 2.3416 3.0468 3.0468 4.5148 4.5148 4.7111 4.7111 k = 0.3238-0.5585 0.0000 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1015 -21.1015 -20.4920 -20.4920 -20.3746 -20.3746 -11.8692 -11.8692 -10.1382 -10.1382 -9.2923 -9.2923 -1.5126 -1.5126 -1.1958 -1.1958 -0.4640 -0.4640 1.1754 1.1754 1.3407 1.3407 2.3171 2.3171 3.0608 3.0608 4.4910 4.4910 4.7550 4.7550 k = 0.3180-0.5485 0.0000 ( 3641 PWs) bands (ev): -48.5354 -48.5354 -21.1011 -21.1011 -20.4922 -20.4922 -20.3745 -20.3745 -11.8175 -11.8175 -10.2216 -10.2216 -9.2852 -9.2852 -1.5132 -1.5132 -1.2447 -1.2447 -0.4087 -0.4087 1.2010 1.2010 1.3936 1.3936 2.2904 2.2904 3.0761 3.0761 4.4674 4.4674 4.7952 4.7952 k = 0.3122-0.5386 0.0000 ( 3643 PWs) bands (ev): -48.5354 -48.5354 -21.1006 -21.1006 -20.4924 -20.4924 -20.3743 -20.3743 -11.7654 -11.7654 -10.3035 -10.3035 -9.2786 -9.2786 -1.5156 -1.5156 -1.2901 -1.2901 -0.3520 -0.3520 1.2250 1.2250 1.4474 1.4474 2.2617 2.2617 3.0925 3.0925 4.4439 4.4439 4.8318 4.8318 k = 0.3064-0.5286 0.0000 ( 3653 PWs) bands (ev): -48.5355 -48.5355 -21.1001 -21.1001 -20.4927 -20.4927 -20.3742 -20.3742 -11.7134 -11.7134 -10.3832 -10.3832 -9.2725 -9.2725 -1.5199 -1.5199 -1.3317 -1.3317 -0.2940 -0.2940 1.2481 1.2481 1.5012 1.5012 2.2313 2.2313 3.1098 3.1098 4.4201 4.4201 4.8645 4.8645 k = 0.3007-0.5186 0.0000 ( 3649 PWs) bands (ev): -48.5355 -48.5355 -21.0997 -21.0997 -20.4928 -20.4928 -20.3740 -20.3740 -11.6622 -11.6622 -10.4601 -10.4601 -9.2669 -9.2669 -1.5261 -1.5261 -1.3696 -1.3696 -0.2347 -0.2347 1.2707 1.2707 1.5544 1.5544 2.1995 2.1995 3.1278 3.1278 4.3962 4.3962 4.8934 4.8934 k = 0.2949-0.5087 0.0000 ( 3641 PWs) bands (ev): -48.5355 -48.5355 -21.0992 -21.0992 -20.4928 -20.4928 -20.3738 -20.3738 -11.6126 -11.6126 -10.5333 -10.5333 -9.2619 -9.2619 -1.5341 -1.5341 -1.4036 -1.4036 -0.1741 -0.1741 1.2930 1.2930 1.6066 1.6066 2.1664 2.1664 3.1463 3.1463 4.3718 4.3718 4.9184 4.9184 k = 0.2891-0.4987 0.0000 ( 3635 PWs) bands (ev): -48.5355 -48.5355 -21.0987 -21.0987 -20.4928 -20.4928 -20.3735 -20.3735 -11.5658 -11.5658 -10.6015 -10.6015 -9.2575 -9.2575 -1.5438 -1.5438 -1.4338 -1.4338 -0.1124 -0.1124 1.3151 1.3151 1.6574 1.6574 2.1322 2.1322 3.1652 3.1652 4.3469 4.3469 4.9396 4.9396 k = 0.2833-0.4887 0.0000 ( 3639 PWs) bands (ev): -48.5355 -48.5355 -21.0983 -21.0983 -20.4929 -20.4929 -20.3733 -20.3733 -11.5237 -11.5237 -10.6628 -10.6628 -9.2538 -9.2538 -1.5552 -1.5552 -1.4600 -1.4600 -0.0496 -0.0496 1.3372 1.3372 1.7065 1.7065 2.0971 2.0971 3.1842 3.1842 4.3214 4.3214 4.9568 4.9568 k = 0.2775-0.4787 0.0000 ( 3637 PWs) bands (ev): -48.5356 -48.5356 -21.0978 -21.0978 -20.4929 -20.4929 -20.3730 -20.3730 -11.4887 -11.4887 -10.7148 -10.7148 -9.2508 -9.2508 -1.5681 -1.5681 -1.4823 -1.4823 0.0143 0.0143 1.3593 1.3593 1.7537 1.7537 2.0612 2.0612 3.2034 3.2034 4.2953 4.2953 4.9702 4.9702 k = 0.2718-0.4688 0.0000 ( 3641 PWs) bands (ev): -48.5356 -48.5356 -21.0974 -21.0974 -20.4928 -20.4928 -20.3728 -20.3728 -11.4641 -11.4641 -10.7541 -10.7541 -9.2484 -9.2484 -1.5824 -1.5824 -1.5005 -1.5005 0.0791 0.0791 1.3812 1.3812 1.7987 1.7987 2.0247 2.0247 3.2224 3.2224 4.2686 4.2686 4.9798 4.9798 k = 0.2660-0.4588 0.0000 ( 3641 PWs) bands (ev): -48.5356 -48.5356 -21.0970 -21.0970 -20.4927 -20.4927 -20.3725 -20.3725 -11.4532 -11.4532 -10.7774 -10.7774 -9.2468 -9.2468 -1.5982 -1.5982 -1.5147 -1.5147 0.1449 0.1449 1.4032 1.4032 1.8411 1.8411 1.9877 1.9877 3.2413 3.2413 4.2414 4.2414 4.9855 4.9855 k = 0.2602-0.4488 0.0000 ( 3635 PWs) bands (ev): -48.5357 -48.5357 -21.0966 -21.0966 -20.4926 -20.4926 -20.3721 -20.3721 -11.4584 -11.4584 -10.7823 -10.7823 -9.2459 -9.2459 -1.6151 -1.6151 -1.5247 -1.5247 0.2115 0.2115 1.4250 1.4250 1.8806 1.8806 1.9505 1.9505 3.2599 3.2599 4.2139 4.2139 4.9876 4.9876 k = 0.2544-0.4388 0.0000 ( 3633 PWs) bands (ev): -48.5357 -48.5357 -21.0962 -21.0962 -20.4924 -20.4924 -20.3718 -20.3718 -11.4798 -11.4798 -10.7687 -10.7687 -9.2457 -9.2457 -1.6332 -1.6332 -1.5307 -1.5307 0.2789 0.2789 1.4467 1.4467 1.9100 1.9100 1.9197 1.9197 3.2780 3.2780 4.1864 4.1864 4.9859 4.9859 k = 0.2486-0.4289 0.0000 ( 3637 PWs) bands (ev): -48.5357 -48.5357 -21.0958 -21.0958 -20.4921 -20.4921 -20.3715 -20.3715 -11.5149 -11.5149 -10.7391 -10.7391 -9.2463 -9.2463 -1.6523 -1.6523 -1.5326 -1.5326 0.3469 0.3469 1.4681 1.4681 1.8745 1.8745 1.9500 1.9500 3.2955 3.2955 4.1592 4.1592 4.9806 4.9806 k = 0.2428-0.4189 0.0000 ( 3637 PWs) bands (ev): -48.5358 -48.5358 -21.0955 -21.0955 -20.4919 -20.4919 -20.3711 -20.3711 -11.5603 -11.5603 -10.6968 -10.6968 -9.2476 -9.2476 -1.6722 -1.6722 -1.5304 -1.5304 0.4156 0.4156 1.4894 1.4894 1.8368 1.8368 1.9781 1.9781 3.3124 3.3124 4.1328 4.1328 4.9718 4.9718 k = 0.2371-0.4089 0.0000 ( 3639 PWs) bands (ev): -48.5358 -48.5358 -21.0952 -21.0952 -20.4915 -20.4915 -20.3708 -20.3708 -11.6129 -11.6129 -10.6450 -10.6450 -9.2497 -9.2497 -1.6928 -1.6928 -1.5241 -1.5241 0.4846 0.4846 1.5103 1.5103 1.7991 1.7991 2.0016 2.0016 3.3286 3.3286 4.1078 4.1078 4.9595 4.9595 k = 0.2313-0.3989 0.0000 ( 3635 PWs) bands (ev): -48.5359 -48.5359 -21.0948 -21.0948 -20.4912 -20.4912 -20.3704 -20.3704 -11.6701 -11.6701 -10.5863 -10.5863 -9.2525 -9.2525 -1.7140 -1.7140 -1.5137 -1.5137 0.5541 0.5541 1.5308 1.5308 1.7616 1.7616 2.0197 2.0197 3.3438 3.3438 4.0848 4.0848 4.9438 4.9438 k = 0.2255-0.3890 0.0000 ( 3637 PWs) bands (ev): -48.5359 -48.5359 -21.0946 -21.0946 -20.4907 -20.4907 -20.3700 -20.3700 -11.7302 -11.7302 -10.5225 -10.5225 -9.2561 -9.2561 -1.7356 -1.7356 -1.4993 -1.4993 0.6238 0.6238 1.5509 1.5509 1.7244 1.7244 2.0317 2.0317 3.3581 3.3581 4.0645 4.0645 4.9249 4.9249 k = 0.2197-0.3790 0.0000 ( 3635 PWs) bands (ev): -48.5360 -48.5360 -21.0943 -21.0943 -20.4903 -20.4903 -20.3696 -20.3696 -11.7920 -11.7920 -10.4549 -10.4549 -9.2603 -9.2603 -1.7574 -1.7574 -1.4808 -1.4808 0.6936 0.6936 1.5703 1.5703 1.6876 1.6876 2.0371 2.0371 3.3712 3.3712 4.0477 4.0477 4.9028 4.9028 k = 0.2139-0.3690 0.0000 ( 3637 PWs) bands (ev): -48.5360 -48.5360 -21.0940 -21.0940 -20.4898 -20.4898 -20.3692 -20.3692 -11.8544 -11.8544 -10.3843 -10.3843 -9.2652 -9.2652 -1.7793 -1.7793 -1.4583 -1.4583 0.7633 0.7633 1.5891 1.5891 1.6514 1.6514 2.0354 2.0354 3.3832 3.3832 4.0350 4.0350 4.8776 4.8776 k = 0.2082-0.3591 0.0000 ( 3637 PWs) bands (ev): -48.5361 -48.5361 -21.0937 -21.0937 -20.4893 -20.4893 -20.3688 -20.3688 -11.9171 -11.9171 -10.3114 -10.3114 -9.2707 -9.2707 -1.8012 -1.8012 -1.4318 -1.4318 0.8326 0.8326 1.6068 1.6068 1.6162 1.6162 2.0262 2.0262 3.3937 3.3937 4.0272 4.0272 4.8496 4.8496 k = 0.2024-0.3491 0.0000 ( 3635 PWs) bands (ev): -48.5361 -48.5361 -21.0935 -21.0935 -20.4887 -20.4887 -20.3684 -20.3684 -11.9794 -11.9794 -10.2367 -10.2367 -9.2769 -9.2769 -1.8229 -1.8229 -1.4015 -1.4015 0.9014 0.9014 1.5817 1.5817 1.6238 1.6238 2.0093 2.0093 3.4028 3.4028 4.0247 4.0247 4.8188 4.8188 k = 0.1966-0.3391 0.0000 ( 3635 PWs) bands (ev): -48.5362 -48.5362 -21.0932 -21.0932 -20.4881 -20.4881 -20.3679 -20.3679 -12.0411 -12.0411 -10.1605 -10.1605 -9.2836 -9.2836 -1.8443 -1.8443 -1.3673 -1.3673 0.9690 0.9690 1.5489 1.5489 1.6390 1.6390 1.9849 1.9849 3.4103 3.4103 4.0280 4.0280 4.7854 4.7854 k = 0.1908-0.3291 0.0000 ( 3635 PWs) bands (ev): -48.5363 -48.5363 -21.0930 -21.0930 -20.4875 -20.4875 -20.3675 -20.3675 -12.1020 -12.1020 -10.0833 -10.0833 -9.2909 -9.2909 -1.8651 -1.8651 -1.3293 -1.3293 1.0348 1.0348 1.5183 1.5183 1.6519 1.6519 1.9536 1.9536 3.4159 3.4159 4.0372 4.0372 4.7496 4.7496 k = 0.1850-0.3192 0.0000 ( 3625 PWs) bands (ev): -48.5363 -48.5363 -21.0928 -21.0928 -20.4867 -20.4867 -20.3670 -20.3670 -12.1619 -12.1619 -10.0052 -10.0052 -9.2987 -9.2987 -1.8853 -1.8853 -1.2876 -1.2876 1.0974 1.0974 1.4912 1.4912 1.6612 1.6612 1.9169 1.9169 3.4195 3.4195 4.0525 4.0525 4.7117 4.7117 k = 0.1792-0.3092 0.0000 ( 3623 PWs) bands (ev): -48.5364 -48.5364 -21.0926 -21.0926 -20.4860 -20.4860 -20.3665 -20.3665 -12.2205 -12.2205 -9.9265 -9.9265 -9.3069 -9.3069 -1.9047 -1.9047 -1.2422 -1.2422 1.1544 1.1544 1.4701 1.4701 1.6639 1.6639 1.8781 1.8781 3.4210 3.4210 4.0736 4.0736 4.6718 4.6718 k = 0.1735-0.2992 0.0000 ( 3623 PWs) bands (ev): -48.5364 -48.5364 -21.0925 -21.0925 -20.4853 -20.4853 -20.3661 -20.3661 -12.2779 -12.2779 -9.8474 -9.8474 -9.3155 -9.3155 -1.9231 -1.9231 -1.1932 -1.1932 1.2008 1.2008 1.4596 1.4596 1.6544 1.6544 1.8432 1.8432 3.4200 3.4200 4.1004 4.1004 4.6302 4.6302 k = 0.1677-0.2892 0.0000 ( 3619 PWs) bands (ev): -48.5365 -48.5365 -21.0923 -21.0923 -20.4846 -20.4846 -20.3656 -20.3656 -12.3339 -12.3339 -9.7681 -9.7681 -9.3244 -9.3244 -1.9404 -1.9404 -1.1407 -1.1407 1.2297 1.2297 1.4668 1.4668 1.6252 1.6252 1.8202 1.8202 3.4163 3.4163 4.1324 4.1324 4.5874 4.5874 k = 0.1619-0.2793 0.0000 ( 3611 PWs) bands (ev): -48.5365 -48.5365 -21.0921 -21.0921 -20.4838 -20.4838 -20.3651 -20.3651 -12.3883 -12.3883 -9.6888 -9.6888 -9.3337 -9.3337 -1.9565 -1.9565 -1.0849 -1.0849 1.2372 1.2372 1.4954 1.4954 1.5748 1.5748 1.8114 1.8114 3.4097 3.4097 4.1694 4.1694 4.5436 4.5436 k = 0.1561-0.2693 0.0000 ( 3609 PWs) bands (ev): -48.5366 -48.5366 -21.0920 -21.0920 -20.4830 -20.4830 -20.3646 -20.3646 -12.4412 -12.4412 -9.6096 -9.6096 -9.3432 -9.3432 -1.9712 -1.9712 -1.0257 -1.0257 1.2283 1.2283 1.5076 1.5076 1.5409 1.5409 1.8123 1.8123 3.3996 3.3996 4.2107 4.2107 4.4992 4.4992 k = 0.1503-0.2593 0.0000 ( 3609 PWs) bands (ev): -48.5367 -48.5367 -21.0919 -21.0919 -20.4823 -20.4823 -20.3642 -20.3642 -12.4926 -12.4926 -9.5308 -9.5308 -9.3530 -9.3530 -1.9843 -1.9843 -0.9632 -0.9632 1.2104 1.2104 1.4305 1.4305 1.5944 1.5944 1.8181 1.8181 3.3859 3.3859 4.2559 4.2559 4.4549 4.4549 k = 0.1446-0.2493 0.0000 ( 3613 PWs) bands (ev): -48.5367 -48.5367 -21.0918 -21.0918 -20.4815 -20.4815 -20.3637 -20.3637 -12.5422 -12.5422 -9.4525 -9.4525 -9.3628 -9.3628 -1.9958 -1.9958 -0.8976 -0.8976 1.1883 1.1883 1.3457 1.3457 1.6523 1.6523 1.8262 1.8262 3.3680 3.3680 4.3045 4.3045 4.4110 4.4110 k = 0.1388-0.2394 0.0000 ( 3611 PWs) bands (ev): -48.5368 -48.5368 -21.0917 -21.0917 -20.4807 -20.4807 -20.3632 -20.3632 -12.5902 -12.5902 -9.3749 -9.3749 -9.3728 -9.3728 -2.0055 -2.0055 -0.8290 -0.8290 1.1643 1.1643 1.2553 1.2553 1.7118 1.7118 1.8353 1.8353 3.3456 3.3456 4.3545 4.3545 4.3697 4.3697 k = 0.1330-0.2294 0.0000 ( 3615 PWs) bands (ev): -48.5369 -48.5369 -21.0916 -21.0916 -20.4800 -20.4800 -20.3628 -20.3628 -12.6364 -12.6364 -9.3828 -9.3828 -9.2983 -9.2983 -2.0132 -2.0132 -0.7575 -0.7575 1.1394 1.1394 1.1607 1.1607 1.7716 1.7716 1.8448 1.8448 3.3182 3.3182 4.3257 4.3257 4.4111 4.4111 k = 0.1272-0.2194 0.0000 ( 3619 PWs) bands (ev): -48.5369 -48.5369 -21.0916 -21.0916 -20.4792 -20.4792 -20.3623 -20.3623 -12.6808 -12.6808 -9.3928 -9.3928 -9.2227 -9.2227 -2.0189 -2.0189 -0.6831 -0.6831 1.0624 1.0624 1.1148 1.1148 1.8310 1.8310 1.8543 1.8543 3.2855 3.2855 4.2863 4.2863 4.4674 4.4674 k = 0.1214-0.2094 0.0000 ( 3621 PWs) bands (ev): -48.5370 -48.5370 -21.0915 -21.0915 -20.4785 -20.4785 -20.3619 -20.3619 -12.7234 -12.7234 -9.4027 -9.4027 -9.1484 -9.1484 -2.0224 -2.0224 -0.6060 -0.6060 0.9618 0.9618 1.0903 1.0903 1.8636 1.8636 1.8895 1.8895 3.2472 3.2472 4.2490 4.2490 4.5256 4.5256 k = 0.1156-0.1995 0.0000 ( 3629 PWs) bands (ev): -48.5371 -48.5371 -21.0915 -21.0915 -20.4777 -20.4777 -20.3615 -20.3615 -12.7642 -12.7642 -9.4126 -9.4126 -9.0755 -9.0755 -2.0236 -2.0236 -0.5263 -0.5263 0.8592 0.8592 1.0664 1.0664 1.8726 1.8726 1.9468 1.9468 3.2031 3.2031 4.2145 4.2145 4.5852 4.5852 k = 0.1099-0.1895 0.0000 ( 3627 PWs) bands (ev): -48.5371 -48.5371 -21.0915 -21.0915 -20.4770 -20.4770 -20.3610 -20.3610 -12.8031 -12.8031 -9.4222 -9.4222 -9.0044 -9.0044 -2.0223 -2.0223 -0.4441 -0.4441 0.7552 0.7552 1.0433 1.0433 1.8812 1.8812 2.0026 2.0026 3.1530 3.1530 4.1829 4.1829 4.6458 4.6458 k = 0.1041-0.1795 0.0000 ( 3633 PWs) bands (ev): -48.5372 -48.5372 -21.0915 -21.0915 -20.4763 -20.4763 -20.3606 -20.3606 -12.8402 -12.8402 -9.4317 -9.4317 -8.9352 -8.9352 -2.0186 -2.0186 -0.3595 -0.3595 0.6503 0.6503 1.0210 1.0210 1.8893 1.8893 2.0566 2.0566 3.0972 3.0972 4.1543 4.1543 4.7072 4.7072 k = 0.0983-0.1696 0.0000 ( 3625 PWs) bands (ev): -48.5372 -48.5372 -21.0914 -21.0914 -20.4755 -20.4755 -20.3601 -20.3601 -12.8753 -12.8753 -9.4409 -9.4409 -8.8680 -8.8680 -2.0123 -2.0123 -0.2726 -0.2726 0.5451 0.5451 0.9997 0.9997 1.8970 1.8970 2.1086 2.1086 3.0357 3.0357 4.1288 4.1288 4.7689 4.7689 k = 0.0925-0.1596 0.0000 ( 3627 PWs) bands (ev): -48.5373 -48.5373 -21.0914 -21.0914 -20.4749 -20.4749 -20.3597 -20.3597 -12.9085 -12.9085 -9.4499 -9.4499 -8.8032 -8.8032 -2.0034 -2.0034 -0.1836 -0.1836 0.4400 0.4400 0.9794 0.9794 1.9042 1.9042 2.1586 2.1586 2.9688 2.9688 4.1061 4.1061 4.8306 4.8306 k = 0.0867-0.1496 0.0000 ( 3627 PWs) bands (ev): -48.5373 -48.5373 -21.0914 -21.0914 -20.4742 -20.4742 -20.3594 -20.3594 -12.9398 -12.9398 -9.4585 -9.4585 -8.7410 -8.7410 -1.9918 -1.9918 -0.0927 -0.0927 0.3354 0.3354 0.9601 0.9601 1.9110 1.9110 2.2062 2.2062 2.8969 2.8969 4.0862 4.0862 4.8920 4.8920 k = 0.0809-0.1396 0.0000 ( 3627 PWs) bands (ev): -48.5374 -48.5374 -21.0914 -21.0914 -20.4736 -20.4736 -20.3590 -20.3590 -12.9691 -12.9691 -9.4667 -9.4667 -8.6814 -8.6814 -1.9774 -1.9774 0.0002 0.0002 0.2318 0.2318 0.9420 0.9420 1.9172 1.9172 2.2514 2.2514 2.8205 2.8205 4.0687 4.0687 4.9527 4.9527 k = 0.0752-0.1297 0.0000 ( 3631 PWs) bands (ev): -48.5374 -48.5374 -21.0914 -21.0914 -20.4730 -20.4730 -20.3586 -20.3586 -12.9965 -12.9965 -9.4745 -9.4745 -8.6249 -8.6249 -1.9604 -1.9604 0.0941 0.0941 0.1302 0.1302 0.9251 0.9251 1.9230 1.9230 2.2939 2.2939 2.7400 2.7400 4.0535 4.0535 5.0123 5.0123 k = 0.0694-0.1197 0.0000 ( 3627 PWs) bands (ev): -48.5375 -48.5375 -21.0913 -21.0913 -20.4725 -20.4725 -20.3583 -20.3583 -13.0219 -13.0219 -9.4819 -9.4819 -8.5715 -8.5715 -1.9406 -1.9406 0.0291 0.0291 0.1912 0.1912 0.9095 0.9095 1.9283 1.9283 2.3334 2.3334 2.6561 2.6561 4.0403 4.0403 5.0704 5.0704 k = 0.0636-0.1097 0.0000 ( 3625 PWs) bands (ev): -48.5375 -48.5375 -21.0913 -21.0913 -20.4719 -20.4719 -20.3579 -20.3579 -13.0453 -13.0453 -9.4888 -9.4888 -8.5215 -8.5215 -1.9184 -1.9184 -0.0687 -0.0687 0.2886 0.2886 0.8951 0.8951 1.9331 1.9331 2.3691 2.3691 2.5699 2.5699 4.0289 4.0289 5.1267 5.1267 k = 0.0578-0.0997 0.0000 ( 3631 PWs) bands (ev): -48.5376 -48.5376 -21.0914 -21.0914 -20.4715 -20.4715 -20.3577 -20.3577 -13.0667 -13.0667 -9.4952 -9.4952 -8.4751 -8.4751 -1.8938 -1.8938 -0.1636 -0.1636 0.3872 0.3872 0.8822 0.8822 1.9375 1.9375 2.3964 2.3964 2.4862 2.4862 4.0190 4.0190 5.1806 5.1806 k = 0.0520-0.0898 0.0000 ( 3631 PWs) bands (ev): -48.5376 -48.5376 -21.0914 -21.0914 -20.4710 -20.4710 -20.3574 -20.3574 -13.0860 -13.0860 -9.5011 -9.5011 -8.4324 -8.4324 -1.8671 -1.8671 -0.2550 -0.2550 0.4865 0.4865 0.8710 0.8710 1.9414 1.9414 2.3673 2.3673 2.4533 2.4533 4.0105 4.0105 5.2318 5.2318 k = 0.0463-0.0798 0.0000 ( 3631 PWs) bands (ev): -48.5376 -48.5376 -21.0914 -21.0914 -20.4706 -20.4706 -20.3572 -20.3572 -13.1034 -13.1034 -9.5064 -9.5064 -8.3937 -8.3937 -1.8387 -1.8387 -0.3421 -0.3421 0.5859 0.5859 0.8620 0.8620 1.9449 1.9449 2.2795 2.2795 2.4739 2.4739 4.0033 4.0033 5.2797 5.2797 k = 0.0405-0.0698 0.0000 ( 3629 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4703 -20.4703 -20.3569 -20.3569 -13.1187 -13.1187 -9.5112 -9.5112 -8.3591 -8.3591 -1.8091 -1.8091 -0.4242 -0.4242 0.6833 0.6833 0.8571 0.8571 1.9479 1.9479 2.1839 2.1839 2.4975 2.4975 3.9972 3.9972 5.3237 5.3237 k = 0.0347-0.0598 0.0000 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4699 -20.4699 -20.3567 -20.3567 -13.1320 -13.1320 -9.5154 -9.5154 -8.3288 -8.3288 -1.7790 -1.7790 -0.5003 -0.5003 0.7687 0.7687 0.8659 0.8659 1.9505 1.9505 2.0857 2.0857 2.5189 2.5189 3.9921 3.9921 5.3634 5.3634 k = 0.0289-0.0499 0.0000 ( 3621 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4697 -20.4697 -20.3565 -20.3565 -13.1433 -13.1433 -9.5189 -9.5189 -8.3029 -8.3029 -1.7494 -1.7494 -0.5692 -0.5692 0.8073 0.8073 0.9229 0.9229 1.9521 1.9521 1.9869 1.9869 2.5373 2.5373 3.9879 3.9879 5.3982 5.3982 k = 0.0231-0.0399 0.0000 ( 3619 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4694 -20.4694 -20.3564 -20.3564 -13.1525 -13.1525 -9.5218 -9.5218 -8.2815 -8.2815 -1.7216 -1.7216 -0.6294 -0.6294 0.8121 0.8121 1.0146 1.0146 1.8858 1.8858 1.9551 1.9551 2.5526 2.5526 3.9846 3.9846 5.4276 5.4276 k = 0.0173-0.0299 0.0000 ( 3617 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4692 -20.4692 -20.3563 -20.3563 -13.1597 -13.1597 -9.5241 -9.5241 -8.2648 -8.2648 -1.6972 -1.6972 -0.6792 -0.6792 0.8109 0.8109 1.1121 1.1121 1.7870 1.7870 1.9563 1.9563 2.5646 2.5646 3.9821 3.9821 5.4510 5.4510 k = 0.0116-0.0199 0.0000 ( 3615 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1648 -13.1648 -9.5257 -9.5257 -8.2528 -8.2528 -1.6779 -1.6779 -0.7167 -0.7167 0.8091 0.8091 1.2074 1.2074 1.6916 1.6916 1.9572 1.9572 2.5732 2.5732 3.9803 3.9803 5.4681 5.4681 k = 0.0058-0.0100 0.0000 ( 3615 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4690 -20.4690 -20.3561 -20.3561 -13.1679 -13.1679 -9.5267 -9.5267 -8.2456 -8.2456 -1.6654 -1.6654 -0.7402 -0.7402 0.8078 0.8078 1.2909 1.2909 1.6081 1.6081 1.9578 1.9578 2.5784 2.5784 3.9792 3.9792 5.4784 5.4784 k = 0.0000 0.0000 0.0000 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1689 -13.1689 -9.5271 -9.5271 -8.2432 -8.2432 -1.6611 -1.6611 -0.7482 -0.7482 0.8074 0.8074 1.3314 1.3314 1.5676 1.5676 1.9580 1.9580 2.5801 2.5801 3.9788 3.9788 5.4819 5.4819 k = 0.0000 0.0000 0.0000 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1689 -13.1689 -9.5271 -9.5271 -8.2432 -8.2432 -1.6611 -1.6611 -0.7482 -0.7482 0.8074 0.8074 1.3314 1.3314 1.5676 1.5676 1.9580 1.9580 2.5801 2.5801 3.9788 3.9788 5.4819 5.4819 k = 0.0098-0.0056-0.0022 ( 3619 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4690 -20.4690 -20.3562 -20.3562 -13.1681 -13.1681 -9.5268 -9.5268 -8.2449 -8.2449 -1.6643 -1.6643 -0.7423 -0.7423 0.8070 0.8070 1.3011 1.3011 1.5978 1.5978 1.9577 1.9577 2.5790 2.5790 3.9789 3.9789 5.4793 5.4793 k = 0.0196-0.0112-0.0044 ( 3615 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1656 -13.1656 -9.5261 -9.5261 -8.2501 -8.2501 -1.6736 -1.6736 -0.7249 -0.7249 0.8060 0.8060 1.2345 1.2345 1.6640 1.6640 1.9571 1.9571 2.5756 2.5756 3.9790 3.9790 5.4717 5.4717 k = 0.0294-0.0168-0.0067 ( 3617 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4692 -20.4692 -20.3563 -20.3563 -13.1614 -13.1614 -9.5249 -9.5249 -8.2587 -8.2587 -1.6882 -1.6882 -0.6969 -0.6969 0.8041 0.8041 1.1558 1.1558 1.7419 1.7419 1.9562 1.9562 2.5701 2.5701 3.9791 3.9791 5.4591 5.4591 k = 0.0392-0.0225-0.0089 ( 3620 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4694 -20.4694 -20.3564 -20.3564 -13.1556 -13.1556 -9.5233 -9.5233 -8.2708 -8.2708 -1.7071 -1.7071 -0.6593 -0.6593 0.8011 0.8011 1.0731 1.0731 1.8229 1.8229 1.9559 1.9559 2.5623 2.5623 3.9793 3.9793 5.4417 5.4417 k = 0.0490-0.0281-0.0111 ( 3618 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4695 -20.4695 -20.3565 -20.3565 -13.1480 -13.1480 -9.5211 -9.5211 -8.2862 -8.2862 -1.7291 -1.7291 -0.6134 -0.6134 0.7960 0.7960 0.9902 0.9902 1.8988 1.8988 1.9615 1.9615 2.5524 2.5524 3.9797 3.9797 5.4200 5.4200 k = 0.0588-0.0337-0.0133 ( 3624 PWs) bands (ev): -48.5377 -48.5377 -21.0915 -21.0915 -20.4698 -20.4698 -20.3567 -20.3567 -13.1389 -13.1389 -9.5185 -9.5185 -8.3050 -8.3050 -1.7531 -1.7531 -0.5604 -0.5604 0.7856 0.7856 0.9113 0.9113 1.9332 1.9332 2.0083 2.0083 2.5404 2.5404 3.9802 3.9802 5.3942 5.3942 k = 0.0686-0.0393-0.0155 ( 3627 PWs) bands (ev): -48.5377 -48.5377 -21.0916 -21.0916 -20.4701 -20.4701 -20.3569 -20.3569 -13.1280 -13.1280 -9.5155 -9.5155 -8.3270 -8.3270 -1.7781 -1.7781 -0.5014 -0.5014 0.7575 0.7575 0.8496 0.8496 1.9349 1.9349 2.0866 2.0866 2.5265 2.5265 3.9809 3.9809 5.3648 5.3648 k = 0.0784-0.0449-0.0178 ( 3629 PWs) bands (ev): -48.5376 -48.5376 -21.0916 -21.0916 -20.4704 -20.4704 -20.3572 -20.3572 -13.1155 -13.1155 -9.5120 -9.5120 -8.3523 -8.3523 -1.8032 -1.8032 -0.4373 -0.4373 0.6960 0.6960 0.8211 0.8211 1.9317 1.9317 2.1682 2.1682 2.5108 2.5108 3.9819 3.9819 5.3322 5.3322 k = 0.0882-0.0505-0.0200 ( 3628 PWs) bands (ev): -48.5376 -48.5376 -21.0917 -21.0917 -20.4708 -20.4708 -20.3574 -20.3574 -13.1014 -13.1014 -9.5081 -9.5081 -8.3808 -8.3808 -1.8279 -1.8279 -0.3688 -0.3688 0.6174 0.6174 0.8098 0.8098 1.9271 1.9271 2.2489 2.2489 2.4938 2.4938 3.9833 3.9833 5.2968 5.2968 k = 0.0980-0.0561-0.0222 ( 3631 PWs) bands (ev): -48.5376 -48.5376 -21.0918 -21.0918 -20.4712 -20.4712 -20.3577 -20.3577 -13.0856 -13.0856 -9.5037 -9.5037 -8.4123 -8.4123 -1.8516 -1.8516 -0.2967 -0.2967 0.5344 0.5344 0.8030 0.8030 1.9215 1.9215 2.3264 2.3264 2.4771 2.4771 3.9851 3.9851 5.2590 5.2590 k = 0.1078-0.0618-0.0244 ( 3632 PWs) bands (ev): -48.5375 -48.5375 -21.0919 -21.0919 -20.4716 -20.4716 -20.3580 -20.3580 -13.0682 -13.0682 -9.4989 -9.4989 -8.4469 -8.4469 -1.8738 -1.8738 -0.2216 -0.2216 0.4504 0.4504 0.7977 0.7977 1.9153 1.9153 2.3914 2.3914 2.4694 2.4694 3.9875 3.9875 5.2192 5.2192 k = 0.1176-0.0674-0.0266 ( 3627 PWs) bands (ev): -48.5375 -48.5375 -21.0919 -21.0919 -20.4720 -20.4720 -20.3583 -20.3583 -13.0492 -13.0492 -9.4937 -9.4937 -8.4844 -8.4844 -1.8944 -1.8944 -0.1440 -0.1440 0.3666 0.3666 0.7930 0.7930 1.9084 1.9084 2.4065 2.4065 2.5080 2.5080 3.9906 3.9906 5.1779 5.1779 k = 0.1275-0.0730-0.0289 ( 3625 PWs) bands (ev): -48.5374 -48.5374 -21.0920 -21.0920 -20.4725 -20.4725 -20.3586 -20.3586 -13.0285 -13.0285 -9.4882 -9.4882 -8.5247 -8.5247 -1.9131 -1.9131 -0.0644 -0.0644 0.2835 0.2835 0.7884 0.7884 1.9011 1.9011 2.3884 2.3884 2.5759 2.5759 3.9946 3.9946 5.1354 5.1354 k = 0.1373-0.0786-0.0311 ( 3624 PWs) bands (ev): -48.5374 -48.5374 -21.0921 -21.0921 -20.4730 -20.4730 -20.3590 -20.3590 -13.0063 -13.0063 -9.4823 -9.4823 -8.5677 -8.5677 -1.9297 -1.9297 0.0160 0.0160 0.2021 0.2021 0.7840 0.7840 1.8933 1.8933 2.3634 2.3634 2.6463 2.6463 3.9998 3.9998 5.0920 5.0920 k = 0.1471-0.0842-0.0333 ( 3624 PWs) bands (ev): -48.5373 -48.5373 -21.0922 -21.0922 -20.4736 -20.4736 -20.3594 -20.3594 -12.9824 -12.9824 -9.4760 -9.4760 -8.6134 -8.6134 -1.9441 -1.9441 0.0846 0.0846 0.1349 0.1349 0.7795 0.7795 1.8850 1.8850 2.3356 2.3356 2.7151 2.7151 4.0062 4.0062 5.0481 5.0481 k = 0.1569-0.0898-0.0355 ( 3623 PWs) bands (ev): -48.5373 -48.5373 -21.0923 -21.0923 -20.4742 -20.4742 -20.3598 -20.3598 -12.9570 -12.9570 -9.4694 -9.4694 -8.6615 -8.6615 -1.9562 -1.9562 0.0324 0.0324 0.1908 0.1908 0.7751 0.7751 1.8763 1.8763 2.3059 2.3059 2.7810 2.7810 4.0142 4.0142 5.0039 5.0039 k = 0.1667-0.0954-0.0377 ( 3626 PWs) bands (ev): -48.5372 -48.5372 -21.0924 -21.0924 -20.4748 -20.4748 -20.3602 -20.3602 -12.9300 -12.9300 -9.4624 -9.4624 -8.7120 -8.7120 -1.9661 -1.9661 -0.0454 -0.0454 0.2741 0.2741 0.7707 0.7707 1.8673 1.8673 2.2746 2.2746 2.8434 2.8434 4.0241 4.0241 4.9599 4.9599 k = 0.1765-0.1010-0.0400 ( 3624 PWs) bands (ev): -48.5372 -48.5372 -21.0925 -21.0925 -20.4754 -20.4754 -20.3606 -20.3606 -12.9014 -12.9014 -9.4552 -9.4552 -8.7649 -8.7649 -1.9736 -1.9736 -0.1232 -0.1232 0.3594 0.3594 0.7663 0.7663 1.8580 1.8580 2.2420 2.2420 2.9017 2.9017 4.0361 4.0361 4.9162 4.9162 k = 0.1863-0.1067-0.0422 ( 3619 PWs) bands (ev): -48.5371 -48.5371 -21.0926 -21.0926 -20.4761 -20.4761 -20.3610 -20.3610 -12.8713 -12.8713 -9.4477 -9.4477 -8.8198 -8.8198 -1.9789 -1.9789 -0.2000 -0.2000 0.4452 0.4452 0.7620 0.7620 1.8483 1.8483 2.2082 2.2082 2.9555 2.9555 4.0505 4.0505 4.8731 4.8731 k = 0.1961-0.1123-0.0444 ( 3615 PWs) bands (ev): -48.5371 -48.5371 -21.0928 -21.0928 -20.4767 -20.4767 -20.3614 -20.3614 -12.8397 -12.8397 -9.4400 -9.4400 -8.8768 -8.8768 -1.9820 -1.9820 -0.2754 -0.2754 0.5311 0.5311 0.7578 0.7578 1.8385 1.8385 2.1733 2.1733 3.0044 3.0044 4.0677 4.0677 4.8308 4.8308 k = 0.2059-0.1179-0.0466 ( 3616 PWs) bands (ev): -48.5370 -48.5370 -21.0929 -21.0929 -20.4774 -20.4774 -20.3619 -20.3619 -12.8066 -12.8066 -9.4321 -9.4321 -8.9357 -8.9357 -1.9829 -1.9829 -0.3493 -0.3493 0.6167 0.6167 0.7538 0.7538 1.8283 1.8283 2.1376 2.1376 3.0481 3.0481 4.0876 4.0876 4.7897 4.7897 k = 0.2157-0.1235-0.0488 ( 3615 PWs) bands (ev): -48.5369 -48.5369 -21.0931 -21.0931 -20.4781 -20.4781 -20.3623 -20.3623 -12.7720 -12.7720 -9.4239 -9.4239 -8.9964 -8.9964 -1.9817 -1.9817 -0.4216 -0.4216 0.7017 0.7017 0.7499 0.7499 1.8180 1.8180 2.1012 2.1012 3.0865 3.0865 4.1105 4.1105 4.7499 4.7499 k = 0.2255-0.1291-0.0511 ( 3616 PWs) bands (ev): -48.5369 -48.5369 -21.0932 -21.0932 -20.4788 -20.4788 -20.3628 -20.3628 -12.7359 -12.7359 -9.4156 -9.4156 -9.0587 -9.0587 -1.9784 -1.9784 -0.4922 -0.4922 0.7458 0.7458 0.7863 0.7863 1.8075 1.8075 2.0643 2.0643 3.1194 3.1194 4.1363 4.1363 4.7116 4.7116 k = 0.2353-0.1347-0.0533 ( 3616 PWs) bands (ev): -48.5368 -48.5368 -21.0933 -21.0933 -20.4795 -20.4795 -20.3632 -20.3632 -12.6984 -12.6984 -9.4072 -9.4072 -9.1225 -9.1225 -1.9733 -1.9733 -0.5611 -0.5611 0.7424 0.7424 0.8692 0.8692 1.7967 1.7967 2.0270 2.0270 3.1470 3.1470 4.1646 4.1646 4.6753 4.6753 k = 0.2451-0.1403-0.0555 ( 3617 PWs) bands (ev): -48.5367 -48.5367 -21.0935 -21.0935 -20.4803 -20.4803 -20.3637 -20.3637 -12.6594 -12.6594 -9.3987 -9.3987 -9.1877 -9.1877 -1.9664 -1.9664 -0.6280 -0.6280 0.7391 0.7391 0.9507 0.9507 1.7857 1.7857 1.9896 1.9896 3.1696 3.1696 4.1951 4.1951 4.6411 4.6411 k = 0.2549-0.1460-0.0577 ( 3616 PWs) bands (ev): -48.5367 -48.5367 -21.0937 -21.0937 -20.4810 -20.4810 -20.3641 -20.3641 -12.6191 -12.6191 -9.3901 -9.3901 -9.2542 -9.2542 -1.9579 -1.9579 -0.6929 -0.6929 0.7360 0.7360 1.0303 1.0303 1.7743 1.7743 1.9525 1.9525 3.1875 3.1875 4.2270 4.2270 4.6096 4.6096 k = 0.2647-0.1516-0.0599 ( 3619 PWs) bands (ev): -48.5366 -48.5366 -21.0938 -21.0938 -20.4818 -20.4818 -20.3645 -20.3645 -12.5774 -12.5774 -9.3817 -9.3817 -9.3216 -9.3216 -1.9479 -1.9479 -0.7558 -0.7558 0.7332 0.7332 1.1078 1.1078 1.7623 1.7623 1.9159 1.9159 3.2013 3.2013 4.2593 4.2593 4.5815 4.5815 k = 0.2745-0.1572-0.0622 ( 3620 PWs) bands (ev): -48.5366 -48.5366 -21.0940 -21.0940 -20.4825 -20.4825 -20.3649 -20.3649 -12.5343 -12.5343 -9.3920 -9.3920 -9.3713 -9.3713 -1.9365 -1.9365 -0.8166 -0.8166 0.7308 0.7308 1.1826 1.1826 1.7493 1.7493 1.8807 1.8807 3.2114 3.2114 4.2902 4.2902 4.5581 4.5581 k = 0.2843-0.1628-0.0644 ( 3619 PWs) bands (ev): -48.5365 -48.5365 -21.0941 -21.0941 -20.4832 -20.4832 -20.3654 -20.3654 -12.4899 -12.4899 -9.4605 -9.4605 -9.3637 -9.3637 -1.9239 -1.9239 -0.8751 -0.8751 0.7286 0.7286 1.2543 1.2543 1.7347 1.7347 1.8478 1.8478 3.2187 3.2187 4.3172 4.3172 4.5414 4.5414 k = 0.2941-0.1684-0.0666 ( 3619 PWs) bands (ev): -48.5364 -48.5364 -21.0943 -21.0943 -20.4839 -20.4839 -20.3658 -20.3658 -12.4443 -12.4443 -9.5308 -9.5308 -9.3552 -9.3552 -1.9103 -1.9103 -0.9312 -0.9312 0.7268 0.7268 1.3222 1.3222 1.7176 1.7176 1.8185 1.8185 3.2236 3.2236 4.3367 4.3367 4.5346 4.5346 k = 0.3039-0.1740-0.0688 ( 3619 PWs) bands (ev): -48.5364 -48.5364 -21.0944 -21.0944 -20.4846 -20.4846 -20.3661 -20.3661 -12.3975 -12.3975 -9.6017 -9.6017 -9.3468 -9.3468 -1.8960 -1.8960 -0.9849 -0.9849 0.7254 0.7254 1.3856 1.3856 1.6972 1.6972 1.7945 1.7945 3.2268 3.2268 4.3452 4.3452 4.5406 4.5406 k = 0.3137-0.1796-0.0710 ( 3619 PWs) bands (ev): -48.5363 -48.5363 -21.0946 -21.0946 -20.4853 -20.4853 -20.3665 -20.3665 -12.3494 -12.3494 -9.6732 -9.6732 -9.3384 -9.3384 -1.8810 -1.8810 -1.0360 -1.0360 0.7243 0.7243 1.4428 1.4428 1.6740 1.6740 1.7764 1.7764 3.2290 3.2290 4.3429 4.3429 4.5588 4.5588 k = 0.3235-0.1853-0.0733 ( 3616 PWs) bands (ev): -48.5363 -48.5363 -21.0947 -21.0947 -20.4860 -20.4860 -20.3669 -20.3669 -12.3002 -12.3002 -9.7451 -9.7451 -9.3302 -9.3302 -1.8656 -1.8656 -1.0844 -1.0844 0.7236 0.7236 1.4906 1.4906 1.6515 1.6515 1.7642 1.7642 3.2306 3.2306 4.3332 4.3332 4.5856 4.5856 k = 0.3333-0.1909-0.0755 ( 3619 PWs) bands (ev): -48.5362 -48.5362 -21.0949 -21.0949 -20.4867 -20.4867 -20.3673 -20.3673 -12.2500 -12.2500 -9.8172 -9.8172 -9.3222 -9.3222 -1.8502 -1.8502 -1.1301 -1.1301 0.7233 0.7233 1.5209 1.5209 1.6376 1.6376 1.7579 1.7579 3.2322 3.2322 4.3194 4.3194 4.6171 4.6171 k = 0.3431-0.1965-0.0777 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.0951 -21.0951 -20.4873 -20.4873 -20.3676 -20.3676 -12.1987 -12.1987 -9.8895 -9.8895 -9.3145 -9.3145 -1.8348 -1.8348 -1.1728 -1.1728 0.7234 0.7234 1.5229 1.5229 1.6418 1.6418 1.7585 1.7585 3.2343 3.2343 4.3037 4.3037 4.6506 4.6506 k = 0.3529-0.2021-0.0799 ( 3620 PWs) bands (ev): -48.5361 -48.5361 -21.0952 -21.0952 -20.4879 -20.4879 -20.3679 -20.3679 -12.1465 -12.1465 -9.9617 -9.9617 -9.3070 -9.3070 -1.8198 -1.8198 -1.2124 -1.2124 0.7239 0.7239 1.5036 1.5036 1.6551 1.6551 1.7684 1.7684 3.2370 3.2370 4.2874 4.2874 4.6847 4.6847 k = 0.3627-0.2077-0.0821 ( 3622 PWs) bands (ev): -48.5361 -48.5361 -21.0953 -21.0953 -20.4885 -20.4885 -20.3682 -20.3682 -12.0935 -12.0935 -10.0338 -10.0338 -9.2998 -9.2998 -1.8055 -1.8055 -1.2487 -1.2487 0.7247 0.7247 1.4761 1.4761 1.6640 1.6640 1.7877 1.7877 3.2408 3.2408 4.2712 4.2712 4.7184 4.7184 k = 0.3725-0.2133-0.0844 ( 3621 PWs) bands (ev): -48.5360 -48.5360 -21.0954 -21.0954 -20.4891 -20.4891 -20.3685 -20.3685 -12.0397 -12.0397 -10.1055 -10.1055 -9.2929 -9.2929 -1.7922 -1.7922 -1.2817 -1.2817 0.7259 0.7259 1.4462 1.4462 1.6670 1.6670 1.8126 1.8126 3.2458 3.2458 4.2554 4.2554 4.7511 4.7511 k = 0.3824-0.2189-0.0866 ( 3625 PWs) bands (ev): -48.5360 -48.5360 -21.0956 -21.0956 -20.4896 -20.4896 -20.3688 -20.3688 -11.9854 -11.9854 -10.1767 -10.1767 -9.2864 -9.2864 -1.7802 -1.7802 -1.3111 -1.3111 0.7275 0.7275 1.4159 1.4159 1.6665 1.6665 1.8387 1.8387 3.2521 3.2521 4.2402 4.2402 4.7824 4.7824 k = 0.3922-0.2246-0.0888 ( 3627 PWs) bands (ev): -48.5359 -48.5359 -21.0957 -21.0957 -20.4901 -20.4901 -20.3690 -20.3690 -11.9306 -11.9306 -10.2472 -10.2472 -9.2803 -9.2803 -1.7696 -1.7696 -1.3369 -1.3369 0.7294 0.7294 1.3862 1.3862 1.6643 1.6643 1.8635 1.8635 3.2595 3.2595 4.2257 4.2257 4.8119 4.8119 k = 0.4020-0.2302-0.0910 ( 3626 PWs) bands (ev): -48.5359 -48.5359 -21.0958 -21.0958 -20.4906 -20.4906 -20.3693 -20.3693 -11.8757 -11.8757 -10.3166 -10.3166 -9.2746 -9.2746 -1.7609 -1.7609 -1.3590 -1.3590 0.7315 0.7315 1.3576 1.3576 1.6614 1.6614 1.8859 1.8859 3.2680 3.2680 4.2121 4.2121 4.8395 4.8395 k = 0.4118-0.2358-0.0932 ( 3631 PWs) bands (ev): -48.5359 -48.5359 -21.0959 -21.0959 -20.4910 -20.4910 -20.3695 -20.3695 -11.8208 -11.8208 -10.3847 -10.3847 -9.2694 -9.2694 -1.7540 -1.7540 -1.3773 -1.3773 0.7339 0.7339 1.3305 1.3305 1.6584 1.6584 1.9055 1.9055 3.2772 3.2772 4.1994 4.1994 4.8649 4.8649 k = 0.4216-0.2414-0.0955 ( 3633 PWs) bands (ev): -48.5359 -48.5359 -21.0960 -21.0960 -20.4914 -20.4914 -20.3697 -20.3697 -11.7664 -11.7664 -10.4511 -10.4511 -9.2646 -9.2646 -1.7491 -1.7491 -1.3920 -1.3920 0.7364 0.7364 1.3053 1.3053 1.6554 1.6554 1.9222 1.9222 3.2870 3.2870 4.1876 4.1876 4.8880 4.8880 k = 0.4314-0.2470-0.0977 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0961 -21.0961 -20.4917 -20.4917 -20.3698 -20.3698 -11.7129 -11.7129 -10.5151 -10.5151 -9.2604 -9.2604 -1.7459 -1.7459 -1.4034 -1.4034 0.7390 0.7390 1.2822 1.2822 1.6527 1.6527 1.9361 1.9361 3.2969 3.2969 4.1770 4.1770 4.9087 4.9087 k = 0.4412-0.2526-0.0999 ( 3629 PWs) bands (ev): -48.5358 -48.5358 -21.0961 -21.0961 -20.4920 -20.4920 -20.3700 -20.3700 -11.6611 -11.6611 -10.5762 -10.5762 -9.2566 -9.2566 -1.7443 -1.7443 -1.4118 -1.4118 0.7416 0.7416 1.2615 1.2615 1.6503 1.6503 1.9474 1.9474 3.3066 3.3066 4.1675 4.1675 4.9268 4.9268 k = 0.4510-0.2582-0.1021 ( 3628 PWs) bands (ev): -48.5358 -48.5358 -21.0962 -21.0962 -20.4923 -20.4923 -20.3701 -20.3701 -11.6119 -11.6119 -10.6332 -10.6332 -9.2534 -9.2534 -1.7438 -1.7438 -1.4178 -1.4178 0.7441 0.7441 1.2435 1.2435 1.6482 1.6482 1.9564 1.9564 3.3156 3.3156 4.1592 4.1592 4.9422 4.9422 k = 0.4608-0.2638-0.1043 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0962 -21.0962 -20.4925 -20.4925 -20.3702 -20.3702 -11.5668 -11.5668 -10.6848 -10.6848 -9.2508 -9.2508 -1.7442 -1.7442 -1.4218 -1.4218 0.7463 0.7463 1.2283 1.2283 1.6465 1.6465 1.9634 1.9634 3.3236 3.3236 4.1523 4.1523 4.9550 4.9550 k = 0.4706-0.2695-0.1066 ( 3632 PWs) bands (ev): -48.5358 -48.5358 -21.0963 -21.0963 -20.4927 -20.4927 -20.3703 -20.3703 -11.5275 -11.5275 -10.7291 -10.7291 -9.2487 -9.2487 -1.7450 -1.7450 -1.4244 -1.4244 0.7482 0.7482 1.2163 1.2163 1.6451 1.6451 1.9685 1.9685 3.3302 3.3302 4.1468 4.1468 4.9649 4.9649 k = 0.4804-0.2751-0.1088 ( 3630 PWs) bands (ev): -48.5357 -48.5357 -21.0963 -21.0963 -20.4928 -20.4928 -20.3704 -20.3704 -11.4964 -11.4964 -10.7638 -10.7638 -9.2473 -9.2473 -1.7458 -1.7458 -1.4258 -1.4258 0.7497 0.7497 1.2075 1.2075 1.6442 1.6442 1.9720 1.9720 3.3352 3.3352 4.1428 4.1428 4.9721 4.9721 k = 0.4902-0.2807-0.1110 ( 3627 PWs) bands (ev): -48.5357 -48.5357 -21.0963 -21.0963 -20.4929 -20.4929 -20.3704 -20.3704 -11.4762 -11.4762 -10.7862 -10.7862 -9.2464 -9.2464 -1.7463 -1.7463 -1.4266 -1.4266 0.7506 0.7506 1.2022 1.2022 1.6436 1.6436 1.9741 1.9741 3.3383 3.3383 4.1404 4.1404 4.9764 4.9764 k = 0.5000-0.2863-0.1132 ( 3628 PWs) bands (ev): -48.5357 -48.5357 -21.0963 -21.0963 -20.4929 -20.4929 -20.3704 -20.3704 -11.4692 -11.4692 -10.7939 -10.7939 -9.2461 -9.2461 -1.7466 -1.7466 -1.4268 -1.4268 0.7509 0.7509 1.2004 1.2004 1.6434 1.6434 1.9747 1.9747 3.3393 3.3393 4.1396 4.1396 4.9778 4.9778 k = 0.5000-0.2863 0.2455 ( 3614 PWs) bands (ev): -48.5357 -48.5357 -21.1029 -21.1029 -20.4927 -20.4927 -20.3705 -20.3705 -11.0265 -11.0265 -10.7950 -10.7950 -9.8687 -9.8687 -1.7095 -1.7095 -1.0114 -1.0114 0.6388 0.6388 1.2056 1.2056 1.8347 1.8347 2.0106 2.0106 2.8587 2.8587 4.2348 4.2348 4.9902 4.9902 k = 0.4909-0.2811 0.2410 ( 3611 PWs) bands (ev): -48.5357 -48.5357 -21.1029 -21.1029 -20.4927 -20.4927 -20.3705 -20.3705 -11.0445 -11.0445 -10.7769 -10.7769 -9.8683 -9.8683 -1.7084 -1.7084 -1.0129 -1.0129 0.6386 0.6386 1.2069 1.2069 1.8349 1.8349 2.0107 2.0107 2.8581 2.8581 4.2352 4.2352 4.9889 4.9889 k = 0.4818-0.2759 0.2366 ( 3613 PWs) bands (ev): -48.5357 -48.5357 -21.1029 -21.1029 -20.4927 -20.4927 -20.3705 -20.3705 -11.0877 -11.0877 -10.7334 -10.7334 -9.8668 -9.8668 -1.7051 -1.7051 -1.0173 -1.0173 0.6379 0.6379 1.2108 1.2108 1.8355 1.8355 2.0110 2.0110 2.8565 2.8565 4.2366 4.2366 4.9852 4.9852 k = 0.4727-0.2707 0.2321 ( 3610 PWs) bands (ev): -48.5357 -48.5357 -21.1028 -21.1028 -20.4926 -20.4926 -20.3704 -20.3704 -11.1423 -11.1423 -10.6784 -10.6784 -9.8644 -9.8644 -1.6996 -1.6996 -1.0246 -1.0246 0.6369 0.6369 1.2173 1.2173 1.8363 1.8363 2.0116 2.0116 2.8540 2.8540 4.2389 4.2389 4.9790 4.9790 k = 0.4636-0.2655 0.2276 ( 3613 PWs) bands (ev): -48.5357 -48.5357 -21.1028 -21.1028 -20.4924 -20.4924 -20.3704 -20.3704 -11.2016 -11.2016 -10.6185 -10.6185 -9.8610 -9.8610 -1.6921 -1.6921 -1.0346 -1.0346 0.6354 0.6354 1.2262 1.2262 1.8372 1.8372 2.0123 2.0123 2.8506 2.8506 4.2421 4.2421 4.9704 4.9704 k = 0.4545-0.2603 0.2232 ( 3613 PWs) bands (ev): -48.5357 -48.5357 -21.1027 -21.1027 -20.4922 -20.4922 -20.3703 -20.3703 -11.2630 -11.2630 -10.5564 -10.5564 -9.8565 -9.8565 -1.6825 -1.6825 -1.0470 -1.0470 0.6338 0.6338 1.2375 1.2375 1.8378 1.8378 2.0133 2.0133 2.8466 2.8466 4.2463 4.2463 4.9593 4.9593 k = 0.4455-0.2551 0.2187 ( 3619 PWs) bands (ev): -48.5358 -48.5358 -21.1027 -21.1027 -20.4921 -20.4921 -20.3702 -20.3702 -11.3254 -11.3254 -10.4935 -10.4935 -9.8508 -9.8508 -1.6711 -1.6711 -1.0616 -1.0616 0.6320 0.6320 1.2509 1.2509 1.8376 1.8376 2.0145 2.0145 2.8424 2.8424 4.2513 4.2513 4.9458 4.9458 k = 0.4364-0.2499 0.2142 ( 3613 PWs) bands (ev): -48.5358 -48.5358 -21.1026 -21.1026 -20.4918 -20.4918 -20.3700 -20.3700 -11.3881 -11.3881 -10.4304 -10.4304 -9.8437 -9.8437 -1.6579 -1.6579 -1.0781 -1.0781 0.6301 0.6301 1.2665 1.2665 1.8362 1.8362 2.0161 2.0161 2.8381 2.8381 4.2573 4.2573 4.9300 4.9300 k = 0.4273-0.2447 0.2098 ( 3613 PWs) bands (ev): -48.5358 -48.5358 -21.1024 -21.1024 -20.4915 -20.4915 -20.3699 -20.3699 -11.4508 -11.4508 -10.3678 -10.3678 -9.8351 -9.8351 -1.6434 -1.6434 -1.0960 -1.0960 0.6282 0.6282 1.2839 1.2839 1.8332 1.8332 2.0179 2.0179 2.8343 2.8343 4.2642 4.2642 4.9118 4.9118 k = 0.4182-0.2395 0.2053 ( 3617 PWs) bands (ev): -48.5358 -48.5358 -21.1023 -21.1023 -20.4912 -20.4912 -20.3697 -20.3697 -11.5133 -11.5133 -10.3063 -10.3063 -9.8246 -9.8246 -1.6277 -1.6277 -1.1147 -1.1147 0.6264 0.6264 1.3031 1.3031 1.8279 1.8279 2.0199 2.0199 2.8312 2.8312 4.2719 4.2719 4.8913 4.8913 k = 0.4091-0.2342 0.2009 ( 3614 PWs) bands (ev): -48.5359 -48.5359 -21.1021 -21.1021 -20.4908 -20.4908 -20.3695 -20.3695 -11.5754 -11.5754 -10.2463 -10.2463 -9.8119 -9.8119 -1.6114 -1.6114 -1.1335 -1.1335 0.6248 0.6248 1.3238 1.3238 1.8198 1.8198 2.0223 2.0223 2.8293 2.8293 4.2806 4.2806 4.8687 4.8687 k = 0.4000-0.2290 0.1964 ( 3617 PWs) bands (ev): -48.5359 -48.5359 -21.1020 -21.1020 -20.4904 -20.4904 -20.3694 -20.3694 -11.6370 -11.6370 -10.1886 -10.1886 -9.7963 -9.7963 -1.5953 -1.5953 -1.1515 -1.1515 0.6235 0.6235 1.3460 1.3460 1.8086 1.8086 2.0248 2.0248 2.8289 2.8289 4.2902 4.2902 4.8439 4.8439 k = 0.3909-0.2238 0.1919 ( 3614 PWs) bands (ev): -48.5359 -48.5359 -21.1018 -21.1018 -20.4900 -20.4900 -20.3691 -20.3691 -11.6980 -11.6980 -10.1341 -10.1341 -9.7772 -9.7772 -1.5802 -1.5802 -1.1675 -1.1675 0.6225 0.6225 1.3695 1.3695 1.7936 1.7936 2.0275 2.0275 2.8305 2.8305 4.3005 4.3005 4.8171 4.8171 k = 0.3818-0.2186 0.1875 ( 3611 PWs) bands (ev): -48.5360 -48.5360 -21.1016 -21.1016 -20.4895 -20.4895 -20.3689 -20.3689 -11.7584 -11.7584 -10.0837 -10.0837 -9.7537 -9.7537 -1.5673 -1.5673 -1.1801 -1.1801 0.6218 0.6218 1.3940 1.3940 1.7747 1.7747 2.0304 2.0304 2.8341 2.8341 4.3117 4.3117 4.7884 4.7884 k = 0.3727-0.2134 0.1830 ( 3610 PWs) bands (ev): -48.5360 -48.5360 -21.1014 -21.1014 -20.4890 -20.4890 -20.3686 -20.3686 -11.8180 -11.8180 -10.0384 -10.0384 -9.7250 -9.7250 -1.5582 -1.5582 -1.1876 -1.1876 0.6215 0.6215 1.4195 1.4195 1.7514 1.7514 2.0334 2.0334 2.8400 2.8400 4.3235 4.3235 4.7580 4.7580 k = 0.3636-0.2082 0.1785 ( 3609 PWs) bands (ev): -48.5360 -48.5360 -21.1012 -21.1012 -20.4885 -20.4885 -20.3683 -20.3683 -11.8768 -11.8768 -9.9987 -9.9987 -9.6905 -9.6905 -1.5543 -1.5543 -1.1883 -1.1883 0.6217 0.6217 1.4457 1.4457 1.7238 1.7238 2.0366 2.0366 2.8481 2.8481 4.3359 4.3359 4.7263 4.7263 k = 0.3545-0.2030 0.1741 ( 3611 PWs) bands (ev): -48.5361 -48.5361 -21.1010 -21.1010 -20.4880 -20.4880 -20.3680 -20.3680 -11.9348 -11.9348 -9.9648 -9.9648 -9.6502 -9.6502 -1.5566 -1.5566 -1.1809 -1.1809 0.6224 0.6224 1.4722 1.4722 1.6918 1.6918 2.0401 2.0401 2.8584 2.8584 4.3486 4.3486 4.6936 4.6936 k = 0.3455-0.1978 0.1696 ( 3617 PWs) bands (ev): -48.5361 -48.5361 -21.1007 -21.1007 -20.4874 -20.4874 -20.3678 -20.3678 -11.9919 -11.9919 -9.9361 -9.9361 -9.6047 -9.6047 -1.5652 -1.5652 -1.1654 -1.1654 0.6235 0.6235 1.4987 1.4987 1.6559 1.6559 2.0437 2.0437 2.8706 2.8706 4.3611 4.3611 4.6604 4.6604 k = 0.3364-0.1926 0.1651 ( 3623 PWs) bands (ev): -48.5362 -48.5362 -21.1005 -21.1005 -20.4869 -20.4869 -20.3675 -20.3675 -12.0480 -12.0480 -9.9118 -9.9118 -9.5552 -9.5552 -1.5793 -1.5793 -1.1420 -1.1420 0.6252 0.6252 1.5231 1.5231 1.6180 1.6180 2.0477 2.0477 2.8845 2.8845 4.3726 4.3726 4.6279 4.6279 k = 0.3273-0.1874 0.1607 ( 3624 PWs) bands (ev): -48.5363 -48.5363 -21.1002 -21.1002 -20.4863 -20.4863 -20.3672 -20.3672 -12.1032 -12.1032 -9.8907 -9.8907 -9.5027 -9.5027 -1.5978 -1.5978 -1.1119 -1.1119 0.6273 0.6273 1.5339 1.5339 1.5895 1.5895 2.0521 2.0521 2.8996 2.8996 4.3816 4.3816 4.5977 4.5977 k = 0.3182-0.1822 0.1562 ( 3626 PWs) bands (ev): -48.5363 -48.5363 -21.1000 -21.1000 -20.4857 -20.4857 -20.3668 -20.3668 -12.1573 -12.1573 -9.8720 -9.8720 -9.4482 -9.4482 -1.6195 -1.6195 -1.0760 -1.0760 0.6300 0.6300 1.5034 1.5034 1.5984 1.5984 2.0571 2.0571 2.9156 2.9156 4.3854 4.3854 4.5727 4.5727 k = 0.3091-0.1770 0.1518 ( 3631 PWs) bands (ev): -48.5364 -48.5364 -21.0997 -21.0997 -20.4851 -20.4851 -20.3665 -20.3665 -12.2104 -12.2104 -9.8550 -9.8550 -9.3924 -9.3924 -1.6433 -1.6433 -1.0354 -1.0354 0.6331 0.6331 1.4535 1.4535 1.6227 1.6227 2.0626 2.0626 2.9319 2.9319 4.3802 4.3802 4.5570 4.5570 k = 0.3000-0.1718 0.1473 ( 3628 PWs) bands (ev): -48.5364 -48.5364 -21.0994 -21.0994 -20.4844 -20.4844 -20.3661 -20.3661 -12.2624 -12.2624 -9.8392 -9.8392 -9.3360 -9.3360 -1.6682 -1.6682 -0.9907 -0.9907 0.6367 0.6367 1.3973 1.3973 1.6494 1.6494 2.0689 2.0689 2.9481 2.9481 4.3635 4.3635 4.5534 4.5534 k = 0.2909-0.1666 0.1428 ( 3628 PWs) bands (ev): -48.5365 -48.5365 -21.0991 -21.0991 -20.4838 -20.4838 -20.3658 -20.3658 -12.3132 -12.3132 -9.8243 -9.8243 -9.2795 -9.2795 -1.6936 -1.6936 -0.9425 -0.9425 0.6408 0.6408 1.3370 1.3370 1.6764 1.6764 2.0761 2.0761 2.9635 2.9635 4.3369 4.3369 4.5606 4.5606 k = 0.2818-0.1614 0.1384 ( 3631 PWs) bands (ev): -48.5365 -48.5365 -21.0988 -21.0988 -20.4831 -20.4831 -20.3654 -20.3654 -12.3628 -12.3628 -9.8099 -9.8099 -9.2232 -9.2232 -1.7190 -1.7190 -0.8913 -0.8913 0.6452 0.6452 1.2733 1.2733 1.7029 1.7029 2.0843 2.0843 2.9776 2.9776 4.3039 4.3039 4.5756 4.5756 k = 0.2727-0.1562 0.1339 ( 3627 PWs) bands (ev): -48.5366 -48.5366 -21.0984 -21.0984 -20.4824 -20.4824 -20.3650 -20.3650 -12.4113 -12.4113 -9.7960 -9.7960 -9.1673 -9.1673 -1.7438 -1.7438 -0.8373 -0.8373 0.6502 0.6502 1.2068 1.2068 1.7286 1.7286 2.0937 2.0937 2.9898 2.9898 4.2676 4.2676 4.5956 4.5956 k = 0.2636-0.1510 0.1294 ( 3626 PWs) bands (ev): -48.5366 -48.5366 -21.0981 -21.0981 -20.4818 -20.4818 -20.3646 -20.3646 -12.4585 -12.4585 -9.7824 -9.7824 -9.1122 -9.1122 -1.7677 -1.7677 -0.7809 -0.7809 0.6554 0.6554 1.1377 1.1377 1.7532 1.7532 2.1045 2.1045 2.9996 2.9996 4.2299 4.2299 4.6190 4.6190 k = 0.2545-0.1458 0.1250 ( 3627 PWs) bands (ev): -48.5367 -48.5367 -21.0978 -21.0978 -20.4811 -20.4811 -20.3642 -20.3642 -12.5044 -12.5044 -9.7690 -9.7690 -9.0579 -9.0579 -1.7904 -1.7904 -0.7222 -0.7222 0.6610 0.6610 1.0664 1.0664 1.7763 1.7763 2.1167 2.1167 3.0062 3.0062 4.1921 4.1921 4.6450 4.6450 k = 0.2455-0.1405 0.1205 ( 3625 PWs) bands (ev): -48.5368 -48.5368 -21.0974 -21.0974 -20.4804 -20.4804 -20.3638 -20.3638 -12.5490 -12.5490 -9.7558 -9.7558 -9.0046 -9.0046 -1.8117 -1.8117 -0.6613 -0.6613 0.6668 0.6668 0.9932 0.9932 1.7978 1.7978 2.1306 2.1306 3.0090 3.0090 4.1554 4.1554 4.6732 4.6732 k = 0.2364-0.1353 0.1160 ( 3624 PWs) bands (ev): -48.5368 -48.5368 -21.0971 -21.0971 -20.4797 -20.4797 -20.3633 -20.3633 -12.5922 -12.5922 -9.7428 -9.7428 -8.9525 -8.9525 -1.8313 -1.8313 -0.5985 -0.5985 0.6727 0.6727 0.9185 0.9185 1.8175 1.8175 2.1461 2.1461 3.0074 3.0074 4.1205 4.1205 4.7032 4.7032 k = 0.2273-0.1301 0.1116 ( 3621 PWs) bands (ev): -48.5369 -48.5369 -21.0968 -21.0968 -20.4790 -20.4790 -20.3629 -20.3629 -12.6341 -12.6341 -9.7299 -9.7299 -8.9018 -8.9018 -1.8491 -1.8491 -0.5339 -0.5339 0.6782 0.6782 0.8428 0.8428 1.8353 1.8353 2.1633 2.1633 3.0008 3.0008 4.0880 4.0880 4.7347 4.7347 k = 0.2182-0.1249 0.1071 ( 3622 PWs) bands (ev): -48.5369 -48.5369 -21.0964 -21.0964 -20.4783 -20.4783 -20.3625 -20.3625 -12.6746 -12.6746 -9.7171 -9.7171 -8.8524 -8.8524 -1.8648 -1.8648 -0.4675 -0.4675 0.6817 0.6817 0.7683 0.7683 1.8511 1.8511 2.1820 2.1820 2.9888 2.9888 4.0586 4.0586 4.7676 4.7676 k = 0.2091-0.1197 0.1027 ( 3620 PWs) bands (ev): -48.5370 -48.5370 -21.0961 -21.0961 -20.4777 -20.4777 -20.3621 -20.3621 -12.7137 -12.7137 -9.7045 -9.7045 -8.8045 -8.8045 -1.8783 -1.8783 -0.3996 -0.3996 0.6648 0.6648 0.7133 0.7133 1.8651 1.8651 2.2022 2.2022 2.9709 2.9709 4.0327 4.0327 4.8018 4.8018 k = 0.2000-0.1145 0.0982 ( 3620 PWs) bands (ev): -48.5370 -48.5370 -21.0957 -21.0957 -20.4770 -20.4770 -20.3617 -20.3617 -12.7513 -12.7513 -9.6921 -9.6921 -8.7583 -8.7583 -1.8894 -1.8894 -0.3301 -0.3301 0.5976 0.5976 0.7081 0.7081 1.8774 1.8774 2.2235 2.2235 2.9469 2.9469 4.0105 4.0105 4.8371 4.8371 k = 0.1909-0.1093 0.0937 ( 3618 PWs) bands (ev): -48.5371 -48.5371 -21.0954 -21.0954 -20.4764 -20.4764 -20.3613 -20.3613 -12.7874 -12.7874 -9.6798 -9.6798 -8.7137 -8.7137 -1.8982 -1.8982 -0.2592 -0.2592 0.5196 0.5196 0.7132 0.7132 1.8880 1.8880 2.2458 2.2458 2.9168 2.9168 3.9920 3.9920 4.8734 4.8734 k = 0.1818-0.1041 0.0893 ( 3619 PWs) bands (ev): -48.5371 -48.5371 -21.0951 -21.0951 -20.4758 -20.4758 -20.3609 -20.3609 -12.8220 -12.8220 -9.6678 -9.6678 -8.6709 -8.6709 -1.9044 -1.9044 -0.1871 -0.1871 0.4400 0.4400 0.7198 0.7198 1.8972 1.8972 2.2687 2.2687 2.8808 2.8808 3.9773 3.9773 4.9105 4.9105 k = 0.1727-0.0989 0.0848 ( 3619 PWs) bands (ev): -48.5372 -48.5372 -21.0947 -21.0947 -20.4752 -20.4752 -20.3605 -20.3605 -12.8551 -12.8551 -9.6560 -9.6560 -8.6299 -8.6299 -1.9081 -1.9081 -0.1140 -0.1140 0.3601 0.3601 0.7269 0.7269 1.9052 1.9052 2.2920 2.2920 2.8391 2.8391 3.9660 3.9660 4.9483 4.9483 k = 0.1636-0.0937 0.0803 ( 3618 PWs) bands (ev): -48.5372 -48.5372 -21.0944 -21.0944 -20.4746 -20.4746 -20.3601 -20.3601 -12.8867 -12.8867 -9.6445 -9.6445 -8.5907 -8.5907 -1.9091 -1.9091 -0.0402 -0.0402 0.2806 0.2806 0.7341 0.7341 1.9120 1.9120 2.3152 2.3152 2.7922 2.7922 3.9579 3.9579 4.9867 4.9867 k = 0.1545-0.0885 0.0759 ( 3616 PWs) bands (ev): -48.5373 -48.5373 -21.0941 -21.0941 -20.4740 -20.4740 -20.3597 -20.3597 -12.9166 -12.9166 -9.6333 -9.6333 -8.5536 -8.5536 -1.9074 -1.9074 0.0330 0.0330 0.2032 0.2032 0.7414 0.7414 1.9179 1.9179 2.3383 2.3383 2.7406 2.7406 3.9525 3.9525 5.0255 5.0255 k = 0.1455-0.0833 0.0714 ( 3616 PWs) bands (ev): -48.5373 -48.5373 -21.0938 -21.0938 -20.4735 -20.4735 -20.3593 -20.3593 -12.9450 -12.9450 -9.6224 -9.6224 -8.5184 -8.5184 -1.9031 -1.9031 0.0858 0.0858 0.1476 0.1476 0.7486 0.7486 1.9231 1.9231 2.3606 2.3606 2.6850 2.6850 3.9494 3.9494 5.0643 5.0643 k = 0.1364-0.0781 0.0670 ( 3618 PWs) bands (ev): -48.5374 -48.5374 -21.0936 -21.0936 -20.4730 -20.4730 -20.3590 -20.3590 -12.9717 -12.9717 -9.6119 -9.6119 -8.4852 -8.4852 -1.8961 -1.8961 0.0331 0.0331 0.1994 0.1994 0.7558 0.7558 1.9275 1.9275 2.3818 2.3818 2.6261 2.6261 3.9481 3.9481 5.1032 5.1032 k = 0.1273-0.0729 0.0625 ( 3621 PWs) bands (ev): -48.5374 -48.5374 -21.0933 -21.0933 -20.4725 -20.4725 -20.3587 -20.3587 -12.9969 -12.9969 -9.6019 -9.6019 -8.4541 -8.4541 -1.8866 -1.8866 -0.0417 -0.0417 0.2750 0.2750 0.7629 0.7629 1.9312 1.9312 2.4005 2.4005 2.5657 2.5657 3.9483 3.9483 5.1417 5.1417 k = 0.1182-0.0677 0.0580 ( 3623 PWs) bands (ev): -48.5375 -48.5375 -21.0931 -21.0931 -20.4721 -20.4721 -20.3583 -20.3583 -13.0203 -13.0203 -9.5923 -9.5923 -8.4251 -8.4251 -1.8746 -1.8746 -0.1170 -0.1170 0.3532 0.3532 0.7699 0.7699 1.9345 1.9345 2.4118 2.4118 2.5088 2.5088 3.9497 3.9497 5.1797 5.1797 k = 0.1091-0.0625 0.0536 ( 3620 PWs) bands (ev): -48.5375 -48.5375 -21.0928 -21.0928 -20.4716 -20.4716 -20.3580 -20.3580 -13.0421 -13.0421 -9.5833 -9.5833 -8.3982 -8.3982 -1.8603 -1.8603 -0.1910 -0.1910 0.4323 0.4323 0.7769 0.7769 1.9372 1.9372 2.3937 2.3937 2.4779 2.4779 3.9519 3.9519 5.2170 5.2170 k = 0.1000-0.0573 0.0491 ( 3620 PWs) bands (ev): -48.5375 -48.5375 -21.0926 -21.0926 -20.4712 -20.4712 -20.3577 -20.3577 -13.0622 -13.0622 -9.5748 -9.5748 -8.3734 -8.3734 -1.8438 -1.8438 -0.2631 -0.2631 0.5117 0.5117 0.7840 0.7840 1.9394 1.9394 2.3371 2.3371 2.4821 2.4821 3.9546 3.9546 5.2531 5.2531 k = 0.0909-0.0521 0.0446 ( 3622 PWs) bands (ev): -48.5376 -48.5376 -21.0924 -21.0924 -20.4709 -20.4709 -20.3575 -20.3575 -13.0806 -13.0806 -9.5669 -9.5669 -8.3508 -8.3508 -1.8255 -1.8255 -0.3328 -0.3328 0.5908 0.5908 0.7918 0.7918 1.9410 1.9410 2.2685 2.2685 2.4955 2.4955 3.9577 3.9577 5.2878 5.2878 k = 0.0818-0.0468 0.0402 ( 3622 PWs) bands (ev): -48.5376 -48.5376 -21.0922 -21.0922 -20.4705 -20.4705 -20.3572 -20.3572 -13.0973 -13.0973 -9.5596 -9.5596 -8.3303 -8.3303 -1.8056 -1.8056 -0.3996 -0.3996 0.6676 0.6676 0.8018 0.8018 1.9419 1.9419 2.1963 2.1963 2.5099 2.5099 3.9609 3.9609 5.3208 5.3208 k = 0.0727-0.0416 0.0357 ( 3625 PWs) bands (ev): -48.5376 -48.5376 -21.0920 -21.0920 -20.4702 -20.4702 -20.3570 -20.3570 -13.1123 -13.1123 -9.5529 -9.5529 -8.3120 -8.3120 -1.7845 -1.7845 -0.4629 -0.4629 0.7351 0.7351 0.8209 0.8209 1.9416 1.9416 2.1227 2.1227 2.5238 2.5238 3.9641 3.9641 5.3516 5.3516 k = 0.0636-0.0364 0.0312 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0919 -21.0919 -20.4699 -20.4699 -20.3568 -20.3568 -13.1255 -13.1255 -9.5470 -9.5470 -8.2959 -8.2959 -1.7628 -1.7628 -0.5222 -0.5222 0.7743 0.7743 0.8680 0.8680 1.9382 1.9382 2.0507 2.0507 2.5365 2.5365 3.9672 3.9672 5.3801 5.3801 k = 0.0545-0.0312 0.0268 ( 3626 PWs) bands (ev): -48.5377 -48.5377 -21.0918 -21.0918 -20.4697 -20.4697 -20.3567 -20.3567 -13.1370 -13.1370 -9.5418 -9.5418 -8.2819 -8.2819 -1.7412 -1.7412 -0.5766 -0.5766 0.7890 0.7890 0.9389 0.9389 1.9216 1.9216 1.9907 1.9907 2.5477 2.5477 3.9701 3.9701 5.4057 5.4057 k = 0.0455-0.0260 0.0223 ( 3623 PWs) bands (ev): -48.5377 -48.5377 -21.0916 -21.0916 -20.4695 -20.4695 -20.3565 -20.3565 -13.1468 -13.1468 -9.5374 -9.5374 -8.2700 -8.2700 -1.7203 -1.7203 -0.6253 -0.6253 0.7961 0.7961 1.0164 1.0164 1.8690 1.8690 1.9662 1.9662 2.5575 2.5575 3.9727 3.9727 5.4281 5.4281 k = 0.0364-0.0208 0.0179 ( 3623 PWs) bands (ev): -48.5377 -48.5377 -21.0915 -21.0915 -20.4693 -20.4693 -20.3564 -20.3564 -13.1547 -13.1547 -9.5337 -9.5337 -8.2604 -8.2604 -1.7011 -1.7011 -0.6673 -0.6673 0.8006 0.8006 1.0949 1.0949 1.7977 1.7977 1.9606 1.9606 2.5656 2.5656 3.9748 3.9748 5.4470 5.4470 k = 0.0273-0.0156 0.0134 ( 3620 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4692 -20.4692 -20.3563 -20.3563 -13.1609 -13.1609 -9.5308 -9.5308 -8.2529 -8.2529 -1.6846 -1.6846 -0.7016 -0.7016 0.8037 0.8037 1.1720 1.1720 1.7239 1.7239 1.9589 1.9589 2.5719 2.5719 3.9766 3.9766 5.4621 5.4621 k = 0.0182-0.0104 0.0089 ( 3619 PWs) bands (ev): -48.5377 -48.5377 -21.0914 -21.0914 -20.4691 -20.4691 -20.3562 -20.3562 -13.1654 -13.1654 -9.5287 -9.5287 -8.2475 -8.2475 -1.6719 -1.6719 -0.7271 -0.7271 0.8058 0.8058 1.2446 1.2446 1.6532 1.6532 1.9583 1.9583 2.5765 2.5765 3.9778 3.9778 5.4730 5.4730 k = 0.0091-0.0052 0.0045 ( 3617 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4690 -20.4690 -20.3562 -20.3562 -13.1680 -13.1680 -9.5275 -9.5275 -8.2443 -8.2443 -1.6638 -1.6638 -0.7429 -0.7429 0.8070 0.8070 1.3047 1.3047 1.5940 1.5940 1.9580 1.9580 2.5792 2.5792 3.9786 3.9786 5.4797 5.4797 k = 0.0000 0.0000 0.0000 ( 3625 PWs) bands (ev): -48.5377 -48.5377 -21.0913 -21.0913 -20.4691 -20.4691 -20.3562 -20.3562 -13.1689 -13.1689 -9.5271 -9.5271 -8.2432 -8.2432 -1.6611 -1.6611 -0.7482 -0.7482 0.8074 0.8074 1.3314 1.3314 1.5676 1.5676 1.9580 1.9580 2.5801 2.5801 3.9788 3.9788 5.4819 5.4819 Writing output data file NaN3.save init_run : 0.08s CPU 0.21s WALL ( 1 calls) electrons : 53.26s CPU 54.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 53.24s CPU 54.44s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 424 calls) cegterg : 47.16s CPU 47.92s WALL ( 424 calls) Called by sum_band: Called by *egterg: h_psi : 32.07s CPU 32.76s WALL ( 4152 calls) s_psi : 0.56s CPU 0.59s WALL ( 4152 calls) g_psi : 0.08s CPU 0.10s WALL ( 3304 calls) cdiaghg : 15.02s CPU 15.09s WALL ( 3728 calls) cegterg:over : 1.67s CPU 1.79s WALL ( 3304 calls) cegterg:upda : 1.28s CPU 1.32s WALL ( 3304 calls) cegterg:last : 0.75s CPU 0.76s WALL ( 901 calls) cdiaghg:chol : 0.83s CPU 0.79s WALL ( 3728 calls) cdiaghg:inve : 0.44s CPU 0.45s WALL ( 3728 calls) cdiaghg:para : 0.87s CPU 0.83s WALL ( 7456 calls) Called by h_psi: h_psi:vloc : 30.32s CPU 31.01s WALL ( 4152 calls) h_psi:vnl : 1.67s CPU 1.69s WALL ( 4152 calls) add_vuspsi : 0.73s CPU 0.71s WALL ( 4152 calls) General routines calbec : 0.93s CPU 0.97s WALL ( 4152 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.68s CPU 29.35s WALL ( 422748 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.17s WALL ( 848 calls) Parallel routines fft_scatter : 11.30s CPU 11.75s WALL ( 422771 calls) PWSCF : 1m 5.30s CPU 1m23.42s WALL This run was terminated on: 20:56:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=