Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:38:37 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: ./B12S.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 33 9 2142 819 125 Max 65 34 10 2144 833 130 Sum 2313 1219 343 77131 29683 4589 bravais-lattice index = 14 lattice parameter (alat) = 9.8098 a.u. unit-cell volume = 779.8460 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.809804 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.375830 celldm(5)= 0.375830 celldm(6)= 0.375830 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.375830 0.926689 0.000000 ) a(3) = ( 0.375830 0.253140 0.891444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.405562 -0.306431 ) b(2) = ( 0.000000 1.079111 -0.306431 ) b(3) = ( 0.000000 0.000000 1.121776 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 S 6.00 32.06500 S( 1.00) B 3.00 10.81100 B( 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= 261 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0147059 -0.0059641 -0.0045063), wk = 0.0038314 k( 3) = ( 0.0294118 -0.0119283 -0.0090127), wk = 0.0038314 k( 4) = ( 0.0441177 -0.0178924 -0.0135190), wk = 0.0038314 k( 5) = ( 0.0588235 -0.0238566 -0.0180253), wk = 0.0038314 k( 6) = ( 0.0735294 -0.0298207 -0.0225317), wk = 0.0038314 k( 7) = ( 0.0882353 -0.0357849 -0.0270380), wk = 0.0038314 k( 8) = ( 0.1029412 -0.0417490 -0.0315444), wk = 0.0038314 k( 9) = ( 0.1176471 -0.0477132 -0.0360507), wk = 0.0038314 k( 10) = ( 0.1323529 -0.0536773 -0.0405570), wk = 0.0038314 k( 11) = ( 0.1470588 -0.0596415 -0.0450634), wk = 0.0038314 k( 12) = ( 0.1617647 -0.0656056 -0.0495697), wk = 0.0038314 k( 13) = ( 0.1764706 -0.0715698 -0.0540760), wk = 0.0038314 k( 14) = ( 0.1911765 -0.0775339 -0.0585824), wk = 0.0038314 k( 15) = ( 0.2058823 -0.0834981 -0.0630887), wk = 0.0038314 k( 16) = ( 0.2205882 -0.0894622 -0.0675950), wk = 0.0038314 k( 17) = ( 0.2352941 -0.0954264 -0.0721014), wk = 0.0038314 k( 18) = ( 0.2500000 -0.1013905 -0.0766077), wk = 0.0038314 k( 19) = ( 0.2647059 -0.1073547 -0.0811140), wk = 0.0038314 k( 20) = ( 0.2794118 -0.1133188 -0.0856204), wk = 0.0038314 k( 21) = ( 0.2941177 -0.1192830 -0.0901267), wk = 0.0038314 k( 22) = ( 0.3088235 -0.1252471 -0.0946331), wk = 0.0038314 k( 23) = ( 0.3235294 -0.1312113 -0.0991394), wk = 0.0038314 k( 24) = ( 0.3382353 -0.1371754 -0.1036457), wk = 0.0038314 k( 25) = ( 0.3529412 -0.1431396 -0.1081521), wk = 0.0038314 k( 26) = ( 0.3676471 -0.1491037 -0.1126584), wk = 0.0038314 k( 27) = ( 0.3823529 -0.1550679 -0.1171647), wk = 0.0038314 k( 28) = ( 0.3970588 -0.1610320 -0.1216711), wk = 0.0038314 k( 29) = ( 0.4117647 -0.1669961 -0.1261774), wk = 0.0038314 k( 30) = ( 0.4264706 -0.1729603 -0.1306837), wk = 0.0038314 k( 31) = ( 0.4411765 -0.1789244 -0.1351901), wk = 0.0038314 k( 32) = ( 0.4558823 -0.1848886 -0.1396964), wk = 0.0038314 k( 33) = ( 0.4705882 -0.1908527 -0.1442028), wk = 0.0038314 k( 34) = ( 0.4852941 -0.1968169 -0.1487091), wk = 0.0038314 k( 35) = ( 0.5000000 -0.2027810 -0.1532154), wk = 0.0038314 k( 36) = ( 0.5000000 -0.2027810 -0.1532154), wk = 0.0038314 k( 37) = ( 0.5000000 -0.1928447 -0.1663661), wk = 0.0038314 k( 38) = ( 0.5000000 -0.1829084 -0.1795169), wk = 0.0038314 k( 39) = ( 0.5000000 -0.1729721 -0.1926676), wk = 0.0038314 k( 40) = ( 0.5000000 -0.1630358 -0.2058183), wk = 0.0038314 k( 41) = ( 0.5000000 -0.1530995 -0.2189690), wk = 0.0038314 k( 42) = ( 0.5000000 -0.1431632 -0.2321198), wk = 0.0038314 k( 43) = ( 0.5000000 -0.1332269 -0.2452705), wk = 0.0038314 k( 44) = ( 0.5000000 -0.1232906 -0.2584212), wk = 0.0038314 k( 45) = ( 0.5000000 -0.1133543 -0.2715719), wk = 0.0038314 k( 46) = ( 0.5000000 -0.1034180 -0.2847226), wk = 0.0038314 k( 47) = ( 0.5000000 -0.0934817 -0.2978734), wk = 0.0038314 k( 48) = ( 0.5000000 -0.0835454 -0.3110241), wk = 0.0038314 k( 49) = ( 0.5000000 -0.0736091 -0.3241748), wk = 0.0038314 k( 50) = ( 0.5000000 -0.0636728 -0.3373255), wk = 0.0038314 k( 51) = ( 0.5000000 -0.0537365 -0.3504763), wk = 0.0038314 k( 52) = ( 0.5000000 -0.0438002 -0.3636270), wk = 0.0038314 k( 53) = ( 0.5000000 -0.0338639 -0.3767777), wk = 0.0038314 k( 54) = ( 0.5000000 -0.0239276 -0.3899284), wk = 0.0038314 k( 55) = ( 0.5000000 -0.0139913 -0.4030791), wk = 0.0038314 k( 56) = ( 0.5000000 -0.0040550 -0.4162298), wk = 0.0038314 k( 57) = ( 0.5000000 0.0058813 -0.4293806), wk = 0.0038314 k( 58) = ( 0.5000000 0.0158176 -0.4425313), wk = 0.0038314 k( 59) = ( 0.5000000 0.0257539 -0.4556820), wk = 0.0038314 k( 60) = ( 0.5000000 0.0356902 -0.4688327), wk = 0.0038314 k( 61) = ( 0.5000000 0.0456265 -0.4819835), wk = 0.0038314 k( 62) = ( 0.5000000 0.0555628 -0.4951342), wk = 0.0038314 k( 63) = ( 0.5000000 0.0654991 -0.5082849), wk = 0.0038314 k( 64) = ( 0.5000000 0.0754354 -0.5214356), wk = 0.0038314 k( 65) = ( 0.5000000 0.0853717 -0.5345863), wk = 0.0038314 k( 66) = ( 0.5000000 0.0953080 -0.5477371), wk = 0.0038314 k( 67) = ( 0.5000000 0.1052443 -0.5608878), wk = 0.0038314 k( 68) = ( 0.7145564 0.2497585 -0.0519739), wk = 0.0038314 k( 69) = ( 0.7056166 0.2533842 -0.0392059), wk = 0.0038314 k( 70) = ( 0.6966767 0.2570099 -0.0264380), wk = 0.0038314 k( 71) = ( 0.6877369 0.2606355 -0.0136700), wk = 0.0038314 k( 72) = ( 0.6787970 0.2642612 -0.0009021), wk = 0.0038314 k( 73) = ( 0.6698572 0.2678869 0.0118659), wk = 0.0038314 k( 74) = ( 0.6609173 0.2715125 0.0246338), wk = 0.0038314 k( 75) = ( 0.6519775 0.2751382 0.0374018), wk = 0.0038314 k( 76) = ( 0.6430376 0.2787638 0.0501697), wk = 0.0038314 k( 77) = ( 0.6340978 0.2823895 0.0629377), wk = 0.0038314 k( 78) = ( 0.6251579 0.2860152 0.0757056), wk = 0.0038314 k( 79) = ( 0.6162181 0.2896408 0.0884736), wk = 0.0038314 k( 80) = ( 0.6072782 0.2932665 0.1012415), wk = 0.0038314 k( 81) = ( 0.5983384 0.2968922 0.1140095), wk = 0.0038314 k( 82) = ( 0.5893985 0.3005178 0.1267774), wk = 0.0038314 k( 83) = ( 0.5804586 0.3041435 0.1395454), wk = 0.0038314 k( 84) = ( 0.5715188 0.3077692 0.1523133), wk = 0.0038314 k( 85) = ( 0.5625790 0.3113948 0.1650813), wk = 0.0038314 k( 86) = ( 0.5536391 0.3150205 0.1778492), wk = 0.0038314 k( 87) = ( 0.5446992 0.3186462 0.1906172), wk = 0.0038314 k( 88) = ( 0.5357594 0.3222718 0.2033851), wk = 0.0038314 k( 89) = ( 0.5268196 0.3258975 0.2161531), wk = 0.0038314 k( 90) = ( 0.5178797 0.3295231 0.2289210), wk = 0.0038314 k( 91) = ( 0.5089398 0.3331488 0.2416890), wk = 0.0038314 k( 92) = ( 0.5000000 0.3367745 0.2544569), wk = 0.0038314 k( 93) = ( 0.5000000 0.3367745 0.2544569), wk = 0.0038314 k( 94) = ( 0.4875000 0.3283551 0.2480955), wk = 0.0038314 k( 95) = ( 0.4750000 0.3199358 0.2417341), wk = 0.0038314 k( 96) = ( 0.4625000 0.3115164 0.2353727), wk = 0.0038314 k( 97) = ( 0.4500000 0.3030970 0.2290113), wk = 0.0038314 k( 98) = ( 0.4375000 0.2946777 0.2226498), wk = 0.0038314 k( 99) = ( 0.4250000 0.2862583 0.2162884), wk = 0.0038314 k( 100) = ( 0.4125000 0.2778389 0.2099270), wk = 0.0038314 k( 101) = ( 0.4000000 0.2694196 0.2035656), wk = 0.0038314 k( 102) = ( 0.3875000 0.2610002 0.1972041), wk = 0.0038314 k( 103) = ( 0.3750000 0.2525809 0.1908427), wk = 0.0038314 k( 104) = ( 0.3625000 0.2441615 0.1844813), wk = 0.0038314 k( 105) = ( 0.3500000 0.2357421 0.1781199), wk = 0.0038314 k( 106) = ( 0.3375000 0.2273228 0.1717584), wk = 0.0038314 k( 107) = ( 0.3250000 0.2189034 0.1653970), wk = 0.0038314 k( 108) = ( 0.3125000 0.2104840 0.1590356), wk = 0.0038314 k( 109) = ( 0.3000000 0.2020647 0.1526742), wk = 0.0038314 k( 110) = ( 0.2875000 0.1936453 0.1463127), wk = 0.0038314 k( 111) = ( 0.2750000 0.1852260 0.1399513), wk = 0.0038314 k( 112) = ( 0.2625000 0.1768066 0.1335899), wk = 0.0038314 k( 113) = ( 0.2500000 0.1683872 0.1272285), wk = 0.0038314 k( 114) = ( 0.2375000 0.1599679 0.1208670), wk = 0.0038314 k( 115) = ( 0.2250000 0.1515485 0.1145056), wk = 0.0038314 k( 116) = ( 0.2125000 0.1431292 0.1081442), wk = 0.0038314 k( 117) = ( 0.2000000 0.1347098 0.1017828), wk = 0.0038314 k( 118) = ( 0.1875000 0.1262904 0.0954214), wk = 0.0038314 k( 119) = ( 0.1750000 0.1178711 0.0890599), wk = 0.0038314 k( 120) = ( 0.1625000 0.1094517 0.0826985), wk = 0.0038314 k( 121) = ( 0.1500000 0.1010323 0.0763371), wk = 0.0038314 k( 122) = ( 0.1375000 0.0926130 0.0699757), wk = 0.0038314 k( 123) = ( 0.1250000 0.0841936 0.0636142), wk = 0.0038314 k( 124) = ( 0.1125000 0.0757743 0.0572528), wk = 0.0038314 k( 125) = ( 0.1000000 0.0673549 0.0508914), wk = 0.0038314 k( 126) = ( 0.0875000 0.0589355 0.0445300), wk = 0.0038314 k( 127) = ( 0.0750000 0.0505162 0.0381685), wk = 0.0038314 k( 128) = ( 0.0625000 0.0420968 0.0318071), wk = 0.0038314 k( 129) = ( 0.0500000 0.0336774 0.0254457), wk = 0.0038314 k( 130) = ( 0.0375000 0.0252581 0.0190843), wk = 0.0038314 k( 131) = ( 0.0250000 0.0168387 0.0127228), wk = 0.0038314 k( 132) = ( 0.0125000 0.0084194 0.0063614), wk = 0.0038314 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 135) = ( 0.0091331 -0.0037040 -0.0130439), wk = 0.0038314 k( 136) = ( 0.0182661 -0.0074080 -0.0260878), wk = 0.0038314 k( 137) = ( 0.0273992 -0.0111121 -0.0391317), wk = 0.0038314 k( 138) = ( 0.0365323 -0.0148161 -0.0521756), wk = 0.0038314 k( 139) = ( 0.0456653 -0.0185201 -0.0652195), wk = 0.0038314 k( 140) = ( 0.0547984 -0.0222241 -0.0782634), wk = 0.0038314 k( 141) = ( 0.0639315 -0.0259282 -0.0913073), wk = 0.0038314 k( 142) = ( 0.0730645 -0.0296322 -0.1043512), wk = 0.0038314 k( 143) = ( 0.0821976 -0.0333362 -0.1173951), wk = 0.0038314 k( 144) = ( 0.0913306 -0.0370402 -0.1304390), wk = 0.0038314 k( 145) = ( 0.1004637 -0.0407443 -0.1434829), wk = 0.0038314 k( 146) = ( 0.1095968 -0.0444483 -0.1565268), wk = 0.0038314 k( 147) = ( 0.1187298 -0.0481523 -0.1695707), wk = 0.0038314 k( 148) = ( 0.1278629 -0.0518563 -0.1826146), wk = 0.0038314 k( 149) = ( 0.1369960 -0.0555604 -0.1956585), wk = 0.0038314 k( 150) = ( 0.1461290 -0.0592644 -0.2087024), wk = 0.0038314 k( 151) = ( 0.1552621 -0.0629684 -0.2217463), wk = 0.0038314 k( 152) = ( 0.1643952 -0.0666724 -0.2347902), wk = 0.0038314 k( 153) = ( 0.1735282 -0.0703765 -0.2478341), wk = 0.0038314 k( 154) = ( 0.1826613 -0.0740805 -0.2608780), wk = 0.0038314 k( 155) = ( 0.1917944 -0.0777845 -0.2739219), wk = 0.0038314 k( 156) = ( 0.2009274 -0.0814885 -0.2869658), wk = 0.0038314 k( 157) = ( 0.2100605 -0.0851926 -0.3000097), wk = 0.0038314 k( 158) = ( 0.2191936 -0.0888966 -0.3130537), wk = 0.0038314 k( 159) = ( 0.2283266 -0.0926006 -0.3260975), wk = 0.0038314 k( 160) = ( 0.2374597 -0.0963046 -0.3391415), wk = 0.0038314 k( 161) = ( 0.2465927 -0.1000087 -0.3521854), wk = 0.0038314 k( 162) = ( 0.2557258 -0.1037127 -0.3652293), wk = 0.0038314 k( 163) = ( 0.2648589 -0.1074167 -0.3782732), wk = 0.0038314 k( 164) = ( 0.2739919 -0.1111207 -0.3913171), wk = 0.0038314 k( 165) = ( 0.2831250 -0.1148248 -0.4043610), wk = 0.0038314 k( 166) = ( 0.2922581 -0.1185288 -0.4174049), wk = 0.0038314 k( 167) = ( 0.3013911 -0.1222328 -0.4304488), wk = 0.0038314 k( 168) = ( 0.3105242 -0.1259368 -0.4434927), wk = 0.0038314 k( 169) = ( 0.3196573 -0.1296409 -0.4565366), wk = 0.0038314 k( 170) = ( 0.3287903 -0.1333449 -0.4695805), wk = 0.0038314 k( 171) = ( 0.3379234 -0.1370489 -0.4826244), wk = 0.0038314 k( 172) = ( 0.3470565 -0.1407529 -0.4956683), wk = 0.0038314 k( 173) = ( 0.3561895 -0.1444570 -0.5087122), wk = 0.0038314 k( 174) = ( 0.3653226 -0.1481610 -0.5217561), wk = 0.0038314 k( 175) = ( 0.3744557 -0.1518650 -0.5348000), wk = 0.0038314 k( 176) = ( 0.3835887 -0.1555690 -0.5478439), wk = 0.0038314 k( 177) = ( 0.3927218 -0.1592731 -0.5608878), wk = 0.0038314 k( 178) = ( 0.6072782 0.1775014 -0.3064308), wk = 0.0038314 k( 179) = ( 0.5983384 0.1907742 -0.3064308), wk = 0.0038314 k( 180) = ( 0.5893985 0.2040469 -0.3064308), wk = 0.0038314 k( 181) = ( 0.5804586 0.2173197 -0.3064308), wk = 0.0038314 k( 182) = ( 0.5715188 0.2305924 -0.3064308), wk = 0.0038314 k( 183) = ( 0.5625790 0.2438652 -0.3064308), wk = 0.0038314 k( 184) = ( 0.5536391 0.2571379 -0.3064308), wk = 0.0038314 k( 185) = ( 0.5446992 0.2704107 -0.3064308), wk = 0.0038314 k( 186) = ( 0.5357594 0.2836835 -0.3064308), wk = 0.0038314 k( 187) = ( 0.5268196 0.2969562 -0.3064308), wk = 0.0038314 k( 188) = ( 0.5178797 0.3102290 -0.3064308), wk = 0.0038314 k( 189) = ( 0.5089398 0.3235017 -0.3064308), wk = 0.0038314 k( 190) = ( 0.5000000 0.3367745 -0.3064308), wk = 0.0038314 k( 191) = ( 0.5000000 0.3367745 -0.3064308), wk = 0.0038314 k( 192) = ( 0.5059599 0.3407888 -0.2922943), wk = 0.0038314 k( 193) = ( 0.5119198 0.3448030 -0.2781579), wk = 0.0038314 k( 194) = ( 0.5178797 0.3488173 -0.2640214), wk = 0.0038314 k( 195) = ( 0.5238396 0.3528316 -0.2498849), wk = 0.0038314 k( 196) = ( 0.5297995 0.3568459 -0.2357484), wk = 0.0038314 k( 197) = ( 0.5357594 0.3608602 -0.2216119), wk = 0.0038314 k( 198) = ( 0.5417193 0.3648745 -0.2074754), wk = 0.0038314 k( 199) = ( 0.5476792 0.3688887 -0.1933389), wk = 0.0038314 k( 200) = ( 0.5536391 0.3729030 -0.1792024), wk = 0.0038314 k( 201) = ( 0.5595990 0.3769173 -0.1650659), wk = 0.0038314 k( 202) = ( 0.5655589 0.3809316 -0.1509294), wk = 0.0038314 k( 203) = ( 0.5715188 0.3849459 -0.1367929), wk = 0.0038314 k( 204) = ( 0.5774787 0.3889602 -0.1226564), wk = 0.0038314 k( 205) = ( 0.5834386 0.3929745 -0.1085199), wk = 0.0038314 k( 206) = ( 0.5893985 0.3969887 -0.0943834), wk = 0.0038314 k( 207) = ( 0.5953584 0.4010030 -0.0802469), wk = 0.0038314 k( 208) = ( 0.6013183 0.4050173 -0.0661104), wk = 0.0038314 k( 209) = ( 0.6072782 0.4090316 -0.0519739), wk = 0.0038314 k( 210) = ( 0.6072782 0.4090316 -0.0519739), wk = 0.0038314 k( 211) = ( 0.6021697 0.4055908 -0.0373820), wk = 0.0038314 k( 212) = ( 0.5970612 0.4021500 -0.0227900), wk = 0.0038314 k( 213) = ( 0.5919528 0.3987092 -0.0081981), wk = 0.0038314 k( 214) = ( 0.5868443 0.3952683 0.0063939), wk = 0.0038314 k( 215) = ( 0.5817358 0.3918275 0.0209858), wk = 0.0038314 k( 216) = ( 0.5766273 0.3883867 0.0355778), wk = 0.0038314 k( 217) = ( 0.5715188 0.3849459 0.0501697), wk = 0.0038314 k( 218) = ( 0.5664103 0.3815051 0.0647617), wk = 0.0038314 k( 219) = ( 0.5613018 0.3780643 0.0793536), wk = 0.0038314 k( 220) = ( 0.5561934 0.3746234 0.0939456), wk = 0.0038314 k( 221) = ( 0.5510849 0.3711826 0.1085375), wk = 0.0038314 k( 222) = ( 0.5459764 0.3677418 0.1231294), wk = 0.0038314 k( 223) = ( 0.5408679 0.3643010 0.1377214), wk = 0.0038314 k( 224) = ( 0.5357594 0.3608602 0.1523133), wk = 0.0038314 k( 225) = ( 0.5306509 0.3574194 0.1669053), wk = 0.0038314 k( 226) = ( 0.5255424 0.3539786 0.1814972), wk = 0.0038314 k( 227) = ( 0.5204339 0.3505377 0.1960892), wk = 0.0038314 k( 228) = ( 0.5153255 0.3470969 0.2106811), wk = 0.0038314 k( 229) = ( 0.5102170 0.3436561 0.2252731), wk = 0.0038314 k( 230) = ( 0.5051085 0.3402153 0.2398650), wk = 0.0038314 k( 231) = ( 0.5000000 0.3367745 0.2544569), wk = 0.0038314 k( 232) = ( 0.5000000 -0.2027810 -0.1532154), wk = 0.0038314 k( 233) = ( 0.5073985 -0.1911681 -0.1444410), wk = 0.0038314 k( 234) = ( 0.5147970 -0.1795552 -0.1356667), wk = 0.0038314 k( 235) = ( 0.5221955 -0.1679423 -0.1268923), wk = 0.0038314 k( 236) = ( 0.5295940 -0.1563294 -0.1181179), wk = 0.0038314 k( 237) = ( 0.5369925 -0.1447165 -0.1093435), wk = 0.0038314 k( 238) = ( 0.5443910 -0.1331036 -0.1005692), wk = 0.0038314 k( 239) = ( 0.5517895 -0.1214906 -0.0917948), wk = 0.0038314 k( 240) = ( 0.5591880 -0.1098777 -0.0830204), wk = 0.0038314 k( 241) = ( 0.5665865 -0.0982648 -0.0742460), wk = 0.0038314 k( 242) = ( 0.5739850 -0.0866519 -0.0654716), wk = 0.0038314 k( 243) = ( 0.5813835 -0.0750390 -0.0566973), wk = 0.0038314 k( 244) = ( 0.5887820 -0.0634261 -0.0479229), wk = 0.0038314 k( 245) = ( 0.5961805 -0.0518132 -0.0391485), wk = 0.0038314 k( 246) = ( 0.6035790 -0.0402003 -0.0303741), wk = 0.0038314 k( 247) = ( 0.6109775 -0.0285873 -0.0215998), wk = 0.0038314 k( 248) = ( 0.6183760 -0.0169744 -0.0128254), wk = 0.0038314 k( 249) = ( 0.6257744 -0.0053615 -0.0040510), wk = 0.0038314 k( 250) = ( 0.6331729 0.0062514 0.0047234), wk = 0.0038314 k( 251) = ( 0.6405714 0.0178643 0.0134978), wk = 0.0038314 k( 252) = ( 0.6479699 0.0294772 0.0222721), wk = 0.0038314 k( 253) = ( 0.6553684 0.0410901 0.0310465), wk = 0.0038314 k( 254) = ( 0.6627669 0.0527030 0.0398209), wk = 0.0038314 k( 255) = ( 0.6701654 0.0643160 0.0485953), wk = 0.0038314 k( 256) = ( 0.6775639 0.0759289 0.0573696), wk = 0.0038314 k( 257) = ( 0.6849624 0.0875418 0.0661440), wk = 0.0038314 k( 258) = ( 0.6923609 0.0991547 0.0749184), wk = 0.0038314 k( 259) = ( 0.6997594 0.1107676 0.0836928), wk = 0.0038314 k( 260) = ( 0.7071579 0.1223805 0.0924671), wk = 0.0038314 k( 261) = ( 0.7145564 0.1339934 0.1012415), wk = 0.0038314 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0147059 -0.0000000 -0.0000000), wk = 0.0038314 k( 3) = ( 0.0294118 -0.0000000 -0.0000000), wk = 0.0038314 k( 4) = ( 0.0441177 -0.0000000 -0.0000000), wk = 0.0038314 k( 5) = ( 0.0588235 -0.0000000 -0.0000000), wk = 0.0038314 k( 6) = ( 0.0735294 -0.0000000 -0.0000000), wk = 0.0038314 k( 7) = ( 0.0882353 0.0000000 -0.0000000), wk = 0.0038314 k( 8) = ( 0.1029412 -0.0000000 -0.0000000), wk = 0.0038314 k( 9) = ( 0.1176471 -0.0000000 -0.0000000), wk = 0.0038314 k( 10) = ( 0.1323529 0.0000000 -0.0000000), wk = 0.0038314 k( 11) = ( 0.1470588 -0.0000000 -0.0000000), wk = 0.0038314 k( 12) = ( 0.1617647 -0.0000000 -0.0000000), wk = 0.0038314 k( 13) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0038314 k( 14) = ( 0.1911765 -0.0000000 -0.0000000), wk = 0.0038314 k( 15) = ( 0.2058823 0.0000000 -0.0000000), wk = 0.0038314 k( 16) = ( 0.2205882 -0.0000000 -0.0000000), wk = 0.0038314 k( 17) = ( 0.2352941 -0.0000000 -0.0000000), wk = 0.0038314 k( 18) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0038314 k( 19) = ( 0.2647059 0.0000000 -0.0000000), wk = 0.0038314 k( 20) = ( 0.2794118 -0.0000000 -0.0000000), wk = 0.0038314 k( 21) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0038314 k( 22) = ( 0.3088235 0.0000000 -0.0000000), wk = 0.0038314 k( 23) = ( 0.3235294 -0.0000000 -0.0000000), wk = 0.0038314 k( 24) = ( 0.3382353 -0.0000000 -0.0000000), wk = 0.0038314 k( 25) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0038314 k( 26) = ( 0.3676471 -0.0000000 -0.0000000), wk = 0.0038314 k( 27) = ( 0.3823529 -0.0000000 -0.0000000), wk = 0.0038314 k( 28) = ( 0.3970588 0.0000000 -0.0000000), wk = 0.0038314 k( 29) = ( 0.4117647 -0.0000000 -0.0000000), wk = 0.0038314 k( 30) = ( 0.4264706 -0.0000000 -0.0000000), wk = 0.0038314 k( 31) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0038314 k( 32) = ( 0.4558823 0.0000000 -0.0000000), wk = 0.0038314 k( 33) = ( 0.4705882 -0.0000000 -0.0000000), wk = 0.0038314 k( 34) = ( 0.4852941 -0.0000000 -0.0000000), wk = 0.0038314 k( 35) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0038314 k( 36) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0038314 k( 37) = ( 0.5000000 0.0092079 -0.0092079), wk = 0.0038314 k( 38) = ( 0.5000000 0.0184157 -0.0184157), wk = 0.0038314 k( 39) = ( 0.5000000 0.0276236 -0.0276236), wk = 0.0038314 k( 40) = ( 0.5000000 0.0368314 -0.0368314), wk = 0.0038314 k( 41) = ( 0.5000000 0.0460393 -0.0460393), wk = 0.0038314 k( 42) = ( 0.5000000 0.0552471 -0.0552471), wk = 0.0038314 k( 43) = ( 0.5000000 0.0644550 -0.0644550), wk = 0.0038314 k( 44) = ( 0.5000000 0.0736629 -0.0736629), wk = 0.0038314 k( 45) = ( 0.5000000 0.0828707 -0.0828707), wk = 0.0038314 k( 46) = ( 0.5000000 0.0920786 -0.0920786), wk = 0.0038314 k( 47) = ( 0.5000000 0.1012864 -0.1012864), wk = 0.0038314 k( 48) = ( 0.5000000 0.1104943 -0.1104943), wk = 0.0038314 k( 49) = ( 0.5000000 0.1197022 -0.1197022), wk = 0.0038314 k( 50) = ( 0.5000000 0.1289100 -0.1289100), wk = 0.0038314 k( 51) = ( 0.5000000 0.1381179 -0.1381179), wk = 0.0038314 k( 52) = ( 0.5000000 0.1473257 -0.1473257), wk = 0.0038314 k( 53) = ( 0.5000000 0.1565336 -0.1565336), wk = 0.0038314 k( 54) = ( 0.5000000 0.1657414 -0.1657414), wk = 0.0038314 k( 55) = ( 0.5000000 0.1749493 -0.1749493), wk = 0.0038314 k( 56) = ( 0.5000000 0.1841571 -0.1841572), wk = 0.0038314 k( 57) = ( 0.5000000 0.1933650 -0.1933650), wk = 0.0038314 k( 58) = ( 0.5000000 0.2025729 -0.2025729), wk = 0.0038314 k( 59) = ( 0.5000000 0.2117807 -0.2117807), wk = 0.0038314 k( 60) = ( 0.5000000 0.2209886 -0.2209886), wk = 0.0038314 k( 61) = ( 0.5000000 0.2301964 -0.2301964), wk = 0.0038314 k( 62) = ( 0.5000000 0.2394043 -0.2394043), wk = 0.0038314 k( 63) = ( 0.5000000 0.2486122 -0.2486122), wk = 0.0038314 k( 64) = ( 0.5000000 0.2578200 -0.2578200), wk = 0.0038314 k( 65) = ( 0.5000000 0.2670279 -0.2670279), wk = 0.0038314 k( 66) = ( 0.5000000 0.2762357 -0.2762357), wk = 0.0038314 k( 67) = ( 0.5000000 0.2854436 -0.2854436), wk = 0.0038314 k( 68) = ( 0.7145564 0.5000000 0.2854436), wk = 0.0038314 k( 69) = ( 0.7056166 0.5000000 0.2943834), wk = 0.0038314 k( 70) = ( 0.6966767 0.5000000 0.3033233), wk = 0.0038314 k( 71) = ( 0.6877369 0.5000000 0.3122631), wk = 0.0038314 k( 72) = ( 0.6787970 0.5000000 0.3212030), wk = 0.0038314 k( 73) = ( 0.6698572 0.5000000 0.3301428), wk = 0.0038314 k( 74) = ( 0.6609173 0.5000000 0.3390827), wk = 0.0038314 k( 75) = ( 0.6519775 0.5000000 0.3480225), wk = 0.0038314 k( 76) = ( 0.6430376 0.5000000 0.3569624), wk = 0.0038314 k( 77) = ( 0.6340978 0.5000000 0.3659022), wk = 0.0038314 k( 78) = ( 0.6251579 0.5000000 0.3748421), wk = 0.0038314 k( 79) = ( 0.6162181 0.5000000 0.3837819), wk = 0.0038314 k( 80) = ( 0.6072782 0.5000000 0.3927218), wk = 0.0038314 k( 81) = ( 0.5983384 0.5000000 0.4016616), wk = 0.0038314 k( 82) = ( 0.5893985 0.5000000 0.4106015), wk = 0.0038314 k( 83) = ( 0.5804586 0.5000000 0.4195413), wk = 0.0038314 k( 84) = ( 0.5715188 0.5000000 0.4284812), wk = 0.0038314 k( 85) = ( 0.5625790 0.5000000 0.4374210), wk = 0.0038314 k( 86) = ( 0.5536391 0.5000000 0.4463609), wk = 0.0038314 k( 87) = ( 0.5446992 0.5000000 0.4553007), wk = 0.0038314 k( 88) = ( 0.5357594 0.5000000 0.4642406), wk = 0.0038314 k( 89) = ( 0.5268196 0.5000000 0.4731804), wk = 0.0038314 k( 90) = ( 0.5178797 0.5000000 0.4821203), wk = 0.0038314 k( 91) = ( 0.5089398 0.5000000 0.4910601), wk = 0.0038314 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038314 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038314 k( 94) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0038314 k( 95) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0038314 k( 96) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0038314 k( 97) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0038314 k( 98) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0038314 k( 99) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0038314 k( 100) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0038314 k( 101) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0038314 k( 102) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0038314 k( 103) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0038314 k( 104) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0038314 k( 105) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0038314 k( 106) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0038314 k( 107) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0038314 k( 108) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0038314 k( 109) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0038314 k( 110) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0038314 k( 111) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0038314 k( 112) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0038314 k( 113) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038314 k( 114) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0038314 k( 115) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0038314 k( 116) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0038314 k( 117) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0038314 k( 118) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0038314 k( 119) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0038314 k( 120) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0038314 k( 121) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0038314 k( 122) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0038314 k( 123) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0038314 k( 124) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0038314 k( 125) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0038314 k( 126) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0038314 k( 127) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0038314 k( 128) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0038314 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0038314 k( 130) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0038314 k( 131) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0038314 k( 132) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0038314 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 135) = ( 0.0091331 -0.0000000 -0.0091331), wk = 0.0038314 k( 136) = ( 0.0182661 -0.0000000 -0.0182661), wk = 0.0038314 k( 137) = ( 0.0273992 -0.0000000 -0.0273992), wk = 0.0038314 k( 138) = ( 0.0365323 -0.0000000 -0.0365323), wk = 0.0038314 k( 139) = ( 0.0456653 -0.0000000 -0.0456653), wk = 0.0038314 k( 140) = ( 0.0547984 -0.0000000 -0.0547984), wk = 0.0038314 k( 141) = ( 0.0639315 -0.0000000 -0.0639315), wk = 0.0038314 k( 142) = ( 0.0730645 -0.0000000 -0.0730645), wk = 0.0038314 k( 143) = ( 0.0821976 -0.0000000 -0.0821976), wk = 0.0038314 k( 144) = ( 0.0913306 -0.0000000 -0.0913306), wk = 0.0038314 k( 145) = ( 0.1004637 -0.0000000 -0.1004637), wk = 0.0038314 k( 146) = ( 0.1095968 -0.0000000 -0.1095968), wk = 0.0038314 k( 147) = ( 0.1187298 -0.0000000 -0.1187298), wk = 0.0038314 k( 148) = ( 0.1278629 -0.0000000 -0.1278629), wk = 0.0038314 k( 149) = ( 0.1369960 -0.0000000 -0.1369960), wk = 0.0038314 k( 150) = ( 0.1461290 -0.0000000 -0.1461290), wk = 0.0038314 k( 151) = ( 0.1552621 0.0000000 -0.1552621), wk = 0.0038314 k( 152) = ( 0.1643952 -0.0000000 -0.1643952), wk = 0.0038314 k( 153) = ( 0.1735282 -0.0000000 -0.1735282), wk = 0.0038314 k( 154) = ( 0.1826613 -0.0000000 -0.1826613), wk = 0.0038314 k( 155) = ( 0.1917944 0.0000000 -0.1917944), wk = 0.0038314 k( 156) = ( 0.2009274 -0.0000000 -0.2009274), wk = 0.0038314 k( 157) = ( 0.2100605 -0.0000000 -0.2100605), wk = 0.0038314 k( 158) = ( 0.2191936 -0.0000000 -0.2191936), wk = 0.0038314 k( 159) = ( 0.2283266 -0.0000000 -0.2283266), wk = 0.0038314 k( 160) = ( 0.2374597 -0.0000000 -0.2374597), wk = 0.0038314 k( 161) = ( 0.2465927 -0.0000000 -0.2465927), wk = 0.0038314 k( 162) = ( 0.2557258 -0.0000000 -0.2557258), wk = 0.0038314 k( 163) = ( 0.2648589 -0.0000000 -0.2648589), wk = 0.0038314 k( 164) = ( 0.2739919 0.0000000 -0.2739919), wk = 0.0038314 k( 165) = ( 0.2831250 0.0000000 -0.2831250), wk = 0.0038314 k( 166) = ( 0.2922581 -0.0000000 -0.2922581), wk = 0.0038314 k( 167) = ( 0.3013911 -0.0000000 -0.3013911), wk = 0.0038314 k( 168) = ( 0.3105242 -0.0000000 -0.3105242), wk = 0.0038314 k( 169) = ( 0.3196573 0.0000000 -0.3196573), wk = 0.0038314 k( 170) = ( 0.3287903 -0.0000000 -0.3287903), wk = 0.0038314 k( 171) = ( 0.3379234 -0.0000000 -0.3379234), wk = 0.0038314 k( 172) = ( 0.3470565 0.0000000 -0.3470565), wk = 0.0038314 k( 173) = ( 0.3561895 0.0000000 -0.3561895), wk = 0.0038314 k( 174) = ( 0.3653226 -0.0000000 -0.3653226), wk = 0.0038314 k( 175) = ( 0.3744557 -0.0000000 -0.3744557), wk = 0.0038314 k( 176) = ( 0.3835887 0.0000000 -0.3835887), wk = 0.0038314 k( 177) = ( 0.3927218 -0.0000000 -0.3927218), wk = 0.0038314 k( 178) = ( 0.6072782 0.3927218 -0.0000000), wk = 0.0038314 k( 179) = ( 0.5983384 0.4016617 -0.0000000), wk = 0.0038314 k( 180) = ( 0.5893985 0.4106015 -0.0000000), wk = 0.0038314 k( 181) = ( 0.5804586 0.4195413 -0.0000000), wk = 0.0038314 k( 182) = ( 0.5715188 0.4284812 -0.0000000), wk = 0.0038314 k( 183) = ( 0.5625790 0.4374210 -0.0000000), wk = 0.0038314 k( 184) = ( 0.5536391 0.4463609 -0.0000000), wk = 0.0038314 k( 185) = ( 0.5446992 0.4553007 -0.0000000), wk = 0.0038314 k( 186) = ( 0.5357594 0.4642406 -0.0000000), wk = 0.0038314 k( 187) = ( 0.5268196 0.4731805 0.0000000), wk = 0.0038314 k( 188) = ( 0.5178797 0.4821203 -0.0000000), wk = 0.0038314 k( 189) = ( 0.5089398 0.4910601 -0.0000000), wk = 0.0038314 k( 190) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038314 k( 191) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038314 k( 192) = ( 0.5059599 0.5059599 0.0158580), wk = 0.0038314 k( 193) = ( 0.5119198 0.5119198 0.0317160), wk = 0.0038314 k( 194) = ( 0.5178797 0.5178797 0.0475739), wk = 0.0038314 k( 195) = ( 0.5238396 0.5238396 0.0634319), wk = 0.0038314 k( 196) = ( 0.5297995 0.5297995 0.0792899), wk = 0.0038314 k( 197) = ( 0.5357594 0.5357594 0.0951479), wk = 0.0038314 k( 198) = ( 0.5417193 0.5417193 0.1110058), wk = 0.0038314 k( 199) = ( 0.5476792 0.5476792 0.1268638), wk = 0.0038314 k( 200) = ( 0.5536391 0.5536391 0.1427218), wk = 0.0038314 k( 201) = ( 0.5595990 0.5595990 0.1585798), wk = 0.0038314 k( 202) = ( 0.5655589 0.5655589 0.1744377), wk = 0.0038314 k( 203) = ( 0.5715188 0.5715188 0.1902957), wk = 0.0038314 k( 204) = ( 0.5774787 0.5774787 0.2061537), wk = 0.0038314 k( 205) = ( 0.5834386 0.5834386 0.2220117), wk = 0.0038314 k( 206) = ( 0.5893985 0.5893985 0.2378697), wk = 0.0038314 k( 207) = ( 0.5953584 0.5953584 0.2537276), wk = 0.0038314 k( 208) = ( 0.6013183 0.6013183 0.2695856), wk = 0.0038314 k( 209) = ( 0.6072782 0.6072782 0.2854436), wk = 0.0038314 k( 210) = ( 0.6072782 0.6072782 0.2854436), wk = 0.0038314 k( 211) = ( 0.6021697 0.6021697 0.2956606), wk = 0.0038314 k( 212) = ( 0.5970612 0.5970612 0.3058775), wk = 0.0038314 k( 213) = ( 0.5919528 0.5919528 0.3160945), wk = 0.0038314 k( 214) = ( 0.5868443 0.5868443 0.3263115), wk = 0.0038314 k( 215) = ( 0.5817358 0.5817358 0.3365284), wk = 0.0038314 k( 216) = ( 0.5766273 0.5766273 0.3467454), wk = 0.0038314 k( 217) = ( 0.5715188 0.5715188 0.3569624), wk = 0.0038314 k( 218) = ( 0.5664103 0.5664103 0.3671794), wk = 0.0038314 k( 219) = ( 0.5613018 0.5613018 0.3773963), wk = 0.0038314 k( 220) = ( 0.5561934 0.5561934 0.3876133), wk = 0.0038314 k( 221) = ( 0.5510849 0.5510849 0.3978303), wk = 0.0038314 k( 222) = ( 0.5459764 0.5459764 0.4080472), wk = 0.0038314 k( 223) = ( 0.5408679 0.5408679 0.4182642), wk = 0.0038314 k( 224) = ( 0.5357594 0.5357594 0.4284812), wk = 0.0038314 k( 225) = ( 0.5306509 0.5306509 0.4386982), wk = 0.0038314 k( 226) = ( 0.5255424 0.5255424 0.4489151), wk = 0.0038314 k( 227) = ( 0.5204339 0.5204339 0.4591321), wk = 0.0038314 k( 228) = ( 0.5153255 0.5153255 0.4693491), wk = 0.0038314 k( 229) = ( 0.5102170 0.5102170 0.4795661), wk = 0.0038314 k( 230) = ( 0.5051085 0.5051085 0.4897830), wk = 0.0038314 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038314 k( 232) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0038314 k( 233) = ( 0.5073985 0.0135421 0.0135421), wk = 0.0038314 k( 234) = ( 0.5147970 0.0270843 0.0270843), wk = 0.0038314 k( 235) = ( 0.5221955 0.0406264 0.0406264), wk = 0.0038314 k( 236) = ( 0.5295940 0.0541685 0.0541685), wk = 0.0038314 k( 237) = ( 0.5369925 0.0677106 0.0677106), wk = 0.0038314 k( 238) = ( 0.5443910 0.0812528 0.0812528), wk = 0.0038314 k( 239) = ( 0.5517895 0.0947949 0.0947949), wk = 0.0038314 k( 240) = ( 0.5591880 0.1083371 0.1083370), wk = 0.0038314 k( 241) = ( 0.5665865 0.1218792 0.1218792), wk = 0.0038314 k( 242) = ( 0.5739850 0.1354213 0.1354213), wk = 0.0038314 k( 243) = ( 0.5813835 0.1489634 0.1489634), wk = 0.0038314 k( 244) = ( 0.5887820 0.1625056 0.1625056), wk = 0.0038314 k( 245) = ( 0.5961805 0.1760477 0.1760477), wk = 0.0038314 k( 246) = ( 0.6035790 0.1895898 0.1895898), wk = 0.0038314 k( 247) = ( 0.6109775 0.2031320 0.2031320), wk = 0.0038314 k( 248) = ( 0.6183760 0.2166741 0.2166741), wk = 0.0038314 k( 249) = ( 0.6257744 0.2302162 0.2302162), wk = 0.0038314 k( 250) = ( 0.6331729 0.2437584 0.2437584), wk = 0.0038314 k( 251) = ( 0.6405714 0.2573005 0.2573005), wk = 0.0038314 k( 252) = ( 0.6479699 0.2708426 0.2708426), wk = 0.0038314 k( 253) = ( 0.6553684 0.2843848 0.2843847), wk = 0.0038314 k( 254) = ( 0.6627669 0.2979269 0.2979269), wk = 0.0038314 k( 255) = ( 0.6701654 0.3114690 0.3114690), wk = 0.0038314 k( 256) = ( 0.6775639 0.3250111 0.3250111), wk = 0.0038314 k( 257) = ( 0.6849624 0.3385533 0.3385533), wk = 0.0038314 k( 258) = ( 0.6923609 0.3520954 0.3520954), wk = 0.0038314 k( 259) = ( 0.6997594 0.3656375 0.3656375), wk = 0.0038314 k( 260) = ( 0.7071579 0.3791797 0.3791797), wk = 0.0038314 k( 261) = ( 0.7145564 0.3927218 0.3927218), wk = 0.0038314 Dense grid: 77131 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29683 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 214, 50) NL pseudopotentials 0.33 Mb ( 107, 202) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2143) G-vector shells 0.01 Mb ( 1754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 214, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.31 Mb ( 202, 2, 50) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./B12S.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.6 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.1 secs Computing kpt #: 16 total cpu time spent up to now is 8.7 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 12.6 secs Computing kpt #: 20 total cpu time spent up to now is 13.2 secs Computing kpt #: 21 total cpu time spent up to now is 13.8 secs Computing kpt #: 22 total cpu time spent up to now is 14.3 secs Computing kpt #: 23 total cpu time spent up to now is 14.8 secs Computing kpt #: 24 total cpu time spent up to now is 15.4 secs Computing kpt #: 25 total cpu time spent up to now is 15.9 secs Computing kpt #: 26 total cpu time spent up to now is 16.3 secs Computing kpt #: 27 total cpu time spent up to now is 16.7 secs Computing kpt #: 28 total cpu time spent up to now is 17.2 secs Computing kpt #: 29 total cpu time spent up to now is 17.6 secs Computing kpt #: 30 total cpu time spent up to now is 18.0 secs Computing kpt #: 31 total cpu time spent up to now is 18.5 secs Computing kpt #: 32 total cpu time spent up to now is 18.9 secs Computing kpt #: 33 total cpu time spent up to now is 19.3 secs Computing kpt #: 34 total cpu time spent up to now is 19.7 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.6 secs Computing kpt #: 37 total cpu time spent up to now is 21.0 secs Computing kpt #: 38 total cpu time spent up to now is 21.4 secs Computing kpt #: 39 total cpu time spent up to now is 21.8 secs Computing kpt #: 40 total cpu time spent up to now is 22.2 secs Computing kpt #: 41 total cpu time spent up to now is 22.7 secs Computing kpt #: 42 total cpu time spent up to now is 23.1 secs Computing kpt #: 43 total cpu time spent up to now is 23.6 secs Computing kpt #: 44 total cpu time spent up to now is 24.1 secs Computing kpt #: 45 total cpu time spent up to now is 24.6 secs Computing kpt #: 46 total cpu time spent up to now is 25.2 secs Computing kpt #: 47 total cpu time spent up to now is 25.9 secs Computing kpt #: 48 total cpu time spent up to now is 26.4 secs Computing kpt #: 49 total cpu time spent up to now is 26.9 secs Computing kpt #: 50 total cpu time spent up to now is 27.4 secs Computing kpt #: 51 total cpu time spent up to now is 27.9 secs Computing kpt #: 52 total cpu time spent up to now is 28.4 secs Computing kpt #: 53 total cpu time spent up to now is 29.0 secs Computing kpt #: 54 total cpu time spent up to now is 29.5 secs Computing kpt #: 55 total cpu time spent up to now is 30.0 secs Computing kpt #: 56 total cpu time spent up to now is 30.5 secs Computing kpt #: 57 total cpu time spent up to now is 31.0 secs Computing kpt #: 58 total cpu time spent up to now is 31.5 secs Computing kpt #: 59 total cpu time spent up to now is 32.0 secs Computing kpt #: 60 total cpu time spent up to now is 32.5 secs Computing kpt #: 61 total cpu time spent up to now is 33.0 secs Computing kpt #: 62 total cpu time spent up to now is 33.6 secs Computing kpt #: 63 total cpu time spent up to now is 34.1 secs Computing kpt #: 64 total cpu time spent up to now is 34.6 secs Computing kpt #: 65 total cpu time spent up to now is 35.1 secs Computing kpt #: 66 total cpu time spent up to now is 35.7 secs Computing kpt #: 67 total cpu time spent up to now is 36.1 secs Computing kpt #: 68 total cpu time spent up to now is 36.6 secs Computing kpt #: 69 total cpu time spent up to now is 37.0 secs Computing kpt #: 70 total cpu time spent up to now is 37.4 secs Computing kpt #: 71 total cpu time spent up to now is 37.9 secs Computing kpt #: 72 total cpu time spent up to now is 38.3 secs Computing kpt #: 73 total cpu time spent up to now is 38.7 secs Computing kpt #: 74 total cpu time spent up to now is 39.1 secs Computing kpt #: 75 total cpu time spent up to now is 39.6 secs Computing kpt #: 76 total cpu time spent up to now is 40.0 secs Computing kpt #: 77 total cpu time spent up to now is 40.4 secs Computing kpt #: 78 total cpu time spent up to now is 40.8 secs Computing kpt #: 79 total cpu time spent up to now is 41.2 secs Computing kpt #: 80 total cpu time spent up to now is 41.6 secs Computing kpt #: 81 total cpu time spent up to now is 42.1 secs Computing kpt #: 82 total cpu time spent up to now is 42.5 secs Computing kpt #: 83 total cpu time spent up to now is 42.9 secs Computing kpt #: 84 total cpu time spent up to now is 43.3 secs Computing kpt #: 85 total cpu time spent up to now is 43.7 secs Computing kpt #: 86 total cpu time spent up to now is 44.1 secs Computing kpt #: 87 total cpu time spent up to now is 44.5 secs Computing kpt #: 88 total cpu time spent up to now is 44.9 secs Computing kpt #: 89 total cpu time spent up to now is 45.3 secs Computing kpt #: 90 total cpu time spent up to now is 45.7 secs Computing kpt #: 91 total cpu time spent up to now is 46.2 secs Computing kpt #: 92 total cpu time spent up to now is 46.5 secs Computing kpt #: 93 total cpu time spent up to now is 47.0 secs Computing kpt #: 94 total cpu time spent up to now is 47.4 secs Computing kpt #: 95 total cpu time spent up to now is 47.8 secs Computing kpt #: 96 total cpu time spent up to now is 48.2 secs Computing kpt #: 97 total cpu time spent up to now is 48.6 secs Computing kpt #: 98 total cpu time spent up to now is 49.0 secs Computing kpt #: 99 total cpu time spent up to now is 49.4 secs Computing kpt #: 100 total cpu time spent up to now is 49.8 secs Computing kpt #: 101 total cpu time spent up to now is 50.2 secs Computing kpt #: 102 total cpu time spent up to now is 50.6 secs Computing kpt #: 103 total cpu time spent up to now is 51.1 secs Computing kpt #: 104 total cpu time spent up to now is 51.5 secs Computing kpt #: 105 total cpu time spent up to now is 51.9 secs Computing kpt #: 106 total cpu time spent up to now is 52.4 secs Computing kpt #: 107 total cpu time spent up to now is 52.8 secs Computing kpt #: 108 total cpu time spent up to now is 53.4 secs Computing kpt #: 109 total cpu time spent up to now is 53.9 secs Computing kpt #: 110 total cpu time spent up to now is 54.6 secs Computing kpt #: 111 total cpu time spent up to now is 55.8 secs Computing kpt #: 112 total cpu time spent up to now is 56.9 secs Computing kpt #: 113 total cpu time spent up to now is 57.5 secs Computing kpt #: 114 total cpu time spent up to now is 58.1 secs Computing kpt #: 115 total cpu time spent up to now is 58.7 secs Computing kpt #: 116 total cpu time spent up to now is 59.3 secs Computing kpt #: 117 total cpu time spent up to now is 59.9 secs Computing kpt #: 118 total cpu time spent up to now is 60.5 secs Computing kpt #: 119 total cpu time spent up to now is 61.0 secs Computing kpt #: 120 total cpu time spent up to now is 61.6 secs Computing kpt #: 121 total cpu time spent up to now is 62.2 secs Computing kpt #: 122 total cpu time spent up to now is 62.7 secs Computing kpt #: 123 total cpu time spent up to now is 63.3 secs Computing kpt #: 124 total cpu time spent up to now is 63.8 secs Computing kpt #: 125 total cpu time spent up to now is 64.3 secs Computing kpt #: 126 total cpu time spent up to now is 64.7 secs Computing kpt #: 127 total cpu time spent up to now is 65.1 secs Computing kpt #: 128 total cpu time spent up to now is 65.6 secs Computing kpt #: 129 total cpu time spent up to now is 66.0 secs Computing kpt #: 130 total cpu time spent up to now is 66.4 secs Computing kpt #: 131 total cpu time spent up to now is 66.8 secs Computing kpt #: 132 total cpu time spent up to now is 67.2 secs Computing kpt #: 133 total cpu time spent up to now is 67.6 secs Computing kpt #: 134 total cpu time spent up to now is 68.0 secs Computing kpt #: 135 total cpu time spent up to now is 68.4 secs Computing kpt #: 136 total cpu time spent up to now is 68.8 secs Computing kpt #: 137 total cpu time spent up to now is 69.2 secs Computing kpt #: 138 total cpu time spent up to now is 69.6 secs Computing kpt #: 139 total cpu time spent up to now is 70.1 secs Computing kpt #: 140 total cpu time spent up to now is 70.5 secs Computing kpt #: 141 total cpu time spent up to now is 71.0 secs Computing kpt #: 142 total cpu time spent up to now is 71.4 secs Computing kpt #: 143 total cpu time spent up to now is 71.8 secs Computing kpt #: 144 total cpu time spent up to now is 72.3 secs Computing kpt #: 145 total cpu time spent up to now is 72.7 secs Computing kpt #: 146 total cpu time spent up to now is 73.1 secs Computing kpt #: 147 total cpu time spent up to now is 73.6 secs Computing kpt #: 148 total cpu time spent up to now is 74.0 secs Computing kpt #: 149 total cpu time spent up to now is 74.4 secs Computing kpt #: 150 total cpu time spent up to now is 74.8 secs Computing kpt #: 151 total cpu time spent up to now is 75.2 secs Computing kpt #: 152 total cpu time spent up to now is 75.6 secs Computing kpt #: 153 total cpu time spent up to now is 76.0 secs Computing kpt #: 154 total cpu time spent up to now is 76.4 secs Computing kpt #: 155 total cpu time spent up to now is 76.8 secs Computing kpt #: 156 total cpu time spent up to now is 77.2 secs Computing kpt #: 157 total cpu time spent up to now is 77.6 secs Computing kpt #: 158 total cpu time spent up to now is 78.0 secs Computing kpt #: 159 total cpu time spent up to now is 78.4 secs Computing kpt #: 160 total cpu time spent up to now is 78.8 secs Computing kpt #: 161 total cpu time spent up to now is 79.2 secs Computing kpt #: 162 total cpu time spent up to now is 79.7 secs Computing kpt #: 163 total cpu time spent up to now is 80.1 secs Computing kpt #: 164 total cpu time spent up to now is 80.6 secs Computing kpt #: 165 total cpu time spent up to now is 81.2 secs Computing kpt #: 166 total cpu time spent up to now is 81.7 secs Computing kpt #: 167 total cpu time spent up to now is 82.3 secs Computing kpt #: 168 total cpu time spent up to now is 82.8 secs Computing kpt #: 169 total cpu time spent up to now is 83.4 secs Computing kpt #: 170 total cpu time spent up to now is 84.0 secs Computing kpt #: 171 total cpu time spent up to now is 84.5 secs Computing kpt #: 172 total cpu time spent up to now is 85.1 secs Computing kpt #: 173 total cpu time spent up to now is 85.6 secs Computing kpt #: 174 total cpu time spent up to now is 86.1 secs Computing kpt #: 175 total cpu time spent up to now is 86.7 secs Computing kpt #: 176 total cpu time spent up to now is 87.1 secs Computing kpt #: 177 total cpu time spent up to now is 87.6 secs Computing kpt #: 178 total cpu time spent up to now is 88.0 secs Computing kpt #: 179 total cpu time spent up to now is 88.5 secs Computing kpt #: 180 total cpu time spent up to now is 88.9 secs Computing kpt #: 181 total cpu time spent up to now is 89.4 secs Computing kpt #: 182 total cpu time spent up to now is 89.8 secs Computing kpt #: 183 total cpu time spent up to now is 90.3 secs Computing kpt #: 184 total cpu time spent up to now is 90.7 secs Computing kpt #: 185 total cpu time spent up to now is 91.2 secs Computing kpt #: 186 total cpu time spent up to now is 91.6 secs Computing kpt #: 187 total cpu time spent up to now is 92.1 secs Computing kpt #: 188 total cpu time spent up to now is 92.5 secs Computing kpt #: 189 total cpu time spent up to now is 93.0 secs Computing kpt #: 190 total cpu time spent up to now is 93.4 secs Computing kpt #: 191 total cpu time spent up to now is 93.8 secs Computing kpt #: 192 total cpu time spent up to now is 94.3 secs Computing kpt #: 193 total cpu time spent up to now is 94.7 secs Computing kpt #: 194 total cpu time spent up to now is 95.2 secs Computing kpt #: 195 total cpu time spent up to now is 95.6 secs Computing kpt #: 196 total cpu time spent up to now is 96.1 secs Computing kpt #: 197 total cpu time spent up to now is 96.5 secs Computing kpt #: 198 total cpu time spent up to now is 96.9 secs Computing kpt #: 199 total cpu time spent up to now is 97.3 secs Computing kpt #: 200 total cpu time spent up to now is 97.7 secs Computing kpt #: 201 total cpu time spent up to now is 98.2 secs Computing kpt #: 202 total cpu time spent up to now is 98.6 secs Computing kpt #: 203 total cpu time spent up to now is 99.0 secs Computing kpt #: 204 total cpu time spent up to now is 99.4 secs Computing kpt #: 205 total cpu time spent up to now is 99.8 secs Computing kpt #: 206 total cpu time spent up to now is 100.2 secs Computing kpt #: 207 total cpu time spent up to now is 100.6 secs Computing kpt #: 208 total cpu time spent up to now is 101.0 secs Computing kpt #: 209 total cpu time spent up to now is 101.4 secs Computing kpt #: 210 total cpu time spent up to now is 101.9 secs Computing kpt #: 211 total cpu time spent up to now is 102.3 secs Computing kpt #: 212 total cpu time spent up to now is 102.7 secs Computing kpt #: 213 total cpu time spent up to now is 103.1 secs Computing kpt #: 214 total cpu time spent up to now is 103.5 secs Computing kpt #: 215 total cpu time spent up to now is 103.9 secs Computing kpt #: 216 total cpu time spent up to now is 104.3 secs Computing kpt #: 217 total cpu time spent up to now is 104.7 secs Computing kpt #: 218 total cpu time spent up to now is 105.1 secs Computing kpt #: 219 total cpu time spent up to now is 105.6 secs Computing kpt #: 220 total cpu time spent up to now is 106.0 secs Computing kpt #: 221 total cpu time spent up to now is 106.4 secs Computing kpt #: 222 total cpu time spent up to now is 106.8 secs Computing kpt #: 223 total cpu time spent up to now is 107.2 secs Computing kpt #: 224 total cpu time spent up to now is 107.6 secs Computing kpt #: 225 total cpu time spent up to now is 108.1 secs Computing kpt #: 226 total cpu time spent up to now is 108.5 secs Computing kpt #: 227 total cpu time spent up to now is 108.9 secs Computing kpt #: 228 total cpu time spent up to now is 109.3 secs Computing kpt #: 229 total cpu time spent up to now is 109.7 secs Computing kpt #: 230 total cpu time spent up to now is 110.1 secs Computing kpt #: 231 total cpu time spent up to now is 110.5 secs Computing kpt #: 232 total cpu time spent up to now is 110.9 secs Computing kpt #: 233 total cpu time spent up to now is 111.4 secs Computing kpt #: 234 total cpu time spent up to now is 111.8 secs Computing kpt #: 235 total cpu time spent up to now is 112.2 secs Computing kpt #: 236 total cpu time spent up to now is 112.6 secs Computing kpt #: 237 total cpu time spent up to now is 113.0 secs Computing kpt #: 238 total cpu time spent up to now is 113.5 secs Computing kpt #: 239 total cpu time spent up to now is 113.9 secs Computing kpt #: 240 total cpu time spent up to now is 114.3 secs Computing kpt #: 241 total cpu time spent up to now is 114.7 secs Computing kpt #: 242 total cpu time spent up to now is 115.2 secs Computing kpt #: 243 total cpu time spent up to now is 115.6 secs Computing kpt #: 244 total cpu time spent up to now is 116.1 secs Computing kpt #: 245 total cpu time spent up to now is 116.5 secs Computing kpt #: 246 total cpu time spent up to now is 117.0 secs Computing kpt #: 247 total cpu time spent up to now is 117.4 secs Computing kpt #: 248 total cpu time spent up to now is 117.9 secs Computing kpt #: 249 total cpu time spent up to now is 118.3 secs Computing kpt #: 250 total cpu time spent up to now is 118.8 secs Computing kpt #: 251 total cpu time spent up to now is 119.2 secs Computing kpt #: 252 total cpu time spent up to now is 119.6 secs Computing kpt #: 253 total cpu time spent up to now is 120.1 secs Computing kpt #: 254 total cpu time spent up to now is 120.5 secs Computing kpt #: 255 total cpu time spent up to now is 121.1 secs Computing kpt #: 256 total cpu time spent up to now is 121.7 secs Computing kpt #: 257 total cpu time spent up to now is 122.2 secs Computing kpt #: 258 total cpu time spent up to now is 122.7 secs Computing kpt #: 259 total cpu time spent up to now is 123.1 secs Computing kpt #: 260 total cpu time spent up to now is 123.5 secs Computing kpt #: 261 total cpu time spent up to now is 123.9 secs ethr = 2.38E-08, avg # of iterations = 19.5 total cpu time spent up to now is 123.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3717 PWs) bands (ev): -8.4638 -8.4638 -5.4162 -5.4162 -3.5515 -3.5515 -3.5512 -3.5512 -3.2757 -3.2757 -0.7395 -0.7395 -0.7395 -0.7395 0.5883 0.5883 1.1199 1.1199 1.1199 1.1199 1.6486 1.6486 1.6622 1.6622 2.0756 2.0756 2.3798 2.3798 3.0483 3.0483 4.5846 4.5846 6.1317 6.1317 6.1533 6.1533 6.3327 6.3327 6.3336 6.3336 7.6752 7.6752 10.2219 10.2219 10.2228 10.2228 10.8271 10.8271 10.8563 10.8563 k = 0.0147-0.0060-0.0045 ( 3720 PWs) bands (ev): -8.4631 -8.4631 -5.4181 -5.4181 -3.5513 -3.5513 -3.5510 -3.5510 -3.2767 -3.2767 -0.7396 -0.7396 -0.7374 -0.7374 0.5860 0.5860 1.1090 1.1090 1.1166 1.1166 1.6540 1.6540 1.6723 1.6723 2.0751 2.0751 2.3888 2.3888 3.0516 3.0516 4.5828 4.5828 6.1282 6.1282 6.1501 6.1501 6.3306 6.3306 6.3335 6.3335 7.6752 7.6752 10.2026 10.2026 10.2140 10.2140 10.8358 10.8358 10.8693 10.8693 k = 0.0294-0.0119-0.0090 ( 3720 PWs) bands (ev): -8.4611 -8.4611 -5.4239 -5.4239 -3.5509 -3.5509 -3.5497 -3.5497 -3.2798 -3.2798 -0.7401 -0.7401 -0.7312 -0.7312 0.5794 0.5794 1.0791 1.0791 1.1068 1.1068 1.6600 1.6600 1.7090 1.7090 2.0749 2.0749 2.4144 2.4144 3.0613 3.0613 4.5774 4.5774 6.1158 6.1158 6.1429 6.1429 6.3232 6.3232 6.3344 6.3344 7.6750 7.6750 10.1494 10.1494 10.1900 10.1900 10.8467 10.8467 10.9164 10.9164 k = 0.0441-0.0179-0.0135 ( 3723 PWs) bands (ev): -8.4576 -8.4576 -5.4334 -5.4334 -3.5504 -3.5504 -3.5476 -3.5476 -3.2847 -3.2847 -0.7409 -0.7409 -0.7212 -0.7212 0.5693 0.5693 1.0369 1.0369 1.0909 1.0909 1.6655 1.6655 1.7657 1.7657 2.0789 2.0789 2.4534 2.4534 3.0774 3.0774 4.5683 4.5683 6.0921 6.0921 6.1347 6.1347 6.3104 6.3104 6.3358 6.3358 7.6744 7.6744 10.0742 10.0742 10.1520 10.1520 10.8555 10.8555 10.9885 10.9885 k = 0.0588-0.0239-0.0180 ( 3717 PWs) bands (ev): -8.4529 -8.4529 -5.4466 -5.4466 -3.5497 -3.5497 -3.5449 -3.5449 -3.2912 -3.2912 -0.7421 -0.7421 -0.7080 -0.7080 0.5571 0.5571 0.9881 0.9881 1.0696 1.0696 1.6697 1.6697 1.8354 1.8354 2.0906 2.0906 2.5029 2.5029 3.0996 3.0996 4.5557 4.5557 6.0582 6.0582 6.1259 6.1259 6.2919 6.2919 6.3377 6.3377 7.6732 7.6732 9.9862 9.9862 10.1025 10.1025 10.8624 10.8624 11.0737 11.0737 k = 0.0735-0.0298-0.0225 ( 3713 PWs) bands (ev): -8.4467 -8.4467 -5.4634 -5.4634 -3.5488 -3.5488 -3.5416 -3.5416 -3.2991 -3.2991 -0.7440 -0.7440 -0.6925 -0.6925 0.5442 0.5442 0.9368 0.9368 1.0435 1.0435 1.6715 1.6715 1.9137 1.9137 2.1124 2.1124 2.5601 2.5601 3.1274 3.1274 4.5394 4.5394 6.0158 6.0158 6.1162 6.1162 6.2675 6.2675 6.3398 6.3398 7.6711 7.6711 9.8906 9.8906 10.0437 10.0437 10.8659 10.8659 11.1657 11.1657 k = 0.0882-0.0358-0.0270 ( 3721 PWs) bands (ev): -8.4393 -8.4393 -5.4836 -5.4836 -3.5477 -3.5477 -3.5381 -3.5381 -3.3079 -3.3079 -0.7465 -0.7465 -0.6757 -0.6757 0.5325 0.5325 0.8856 0.8856 1.0135 1.0135 1.6701 1.6701 1.9982 1.9982 2.1452 2.1452 2.6232 2.6232 3.1605 3.1605 4.5197 4.5197 5.9662 5.9662 6.1054 6.1054 6.2372 6.2372 6.3420 6.3420 7.6676 7.6676 9.7906 9.7906 9.9777 9.9777 10.8642 10.8642 11.2609 11.2609 k = 0.1029-0.0417-0.0315 ( 3720 PWs) bands (ev): -8.4305 -8.4305 -5.5071 -5.5071 -3.5464 -3.5464 -3.5346 -3.5346 -3.3172 -3.3172 -0.7500 -0.7500 -0.6586 -0.6586 0.5238 0.5238 0.8360 0.8360 0.9802 0.9802 1.6660 1.6660 2.0871 2.0871 2.1884 2.1884 2.6908 2.6908 3.1984 3.1984 4.4965 4.4965 5.9105 5.9105 6.0940 6.0940 6.2011 6.2011 6.3443 6.3443 7.6623 7.6623 9.6878 9.6878 9.9061 9.9061 10.8558 10.8558 11.3572 11.3572 k = 0.1176-0.0477-0.0361 ( 3723 PWs) bands (ev): -8.4205 -8.4205 -5.5335 -5.5335 -3.5449 -3.5449 -3.5316 -3.5316 -3.3264 -3.3264 -0.7545 -0.7545 -0.6427 -0.6427 0.5200 0.5200 0.7894 0.7894 0.9446 0.9446 1.6599 1.6599 2.1793 2.1793 2.2405 2.2405 2.7618 2.7618 3.2407 3.2407 4.4699 4.4699 5.8498 5.8498 6.0820 6.0820 6.1595 6.1595 6.3466 6.3466 7.6549 7.6549 9.5834 9.5834 9.8304 9.8304 10.8400 10.8400 11.4530 11.4530 k = 0.1324-0.0537-0.0406 ( 3724 PWs) bands (ev): -8.4093 -8.4093 -5.5628 -5.5628 -3.5433 -3.5433 -3.5293 -3.5293 -3.3349 -3.3349 -0.7603 -0.7603 -0.6292 -0.6292 0.5226 0.5226 0.7463 0.7463 0.9072 0.9072 1.6528 1.6528 2.2738 2.2738 2.3004 2.3004 2.8352 2.8352 3.2868 3.2868 4.4403 4.4403 5.7848 5.7848 6.0697 6.0697 6.1132 6.1132 6.3488 6.3488 7.6450 7.6450 9.4780 9.4780 9.7518 9.7518 10.8163 10.8163 11.5470 11.5470 k = 0.1471-0.0596-0.0451 ( 3725 PWs) bands (ev): -8.3969 -8.3969 -5.5946 -5.5946 -3.5414 -3.5414 -3.5284 -3.5284 -3.3421 -3.3421 -0.7676 -0.7676 -0.6193 -0.6193 0.5331 0.5331 0.7074 0.7074 0.8687 0.8687 1.6456 1.6456 2.3628 2.3628 2.3736 2.3736 2.9101 2.9101 3.3364 3.3364 4.4077 4.4077 5.7163 5.7163 6.0551 6.0551 6.0648 6.0648 6.3510 6.3510 7.6322 7.6322 9.3721 9.3721 9.6713 9.6713 10.7847 10.7847 11.6378 11.6378 k = 0.1618-0.0656-0.0496 ( 3725 PWs) bands (ev): -8.3833 -8.3833 -5.6287 -5.6287 -3.5394 -3.5394 -3.5292 -3.5292 -3.3475 -3.3475 -0.7764 -0.7764 -0.6139 -0.6139 0.5527 0.5527 0.6731 0.6731 0.8297 0.8297 1.6388 1.6388 2.4344 2.4344 2.4701 2.4701 2.9858 2.9858 3.3889 3.3889 4.3726 4.3726 5.6449 5.6449 6.0070 6.0070 6.0466 6.0466 6.3531 6.3531 7.6163 7.6163 9.2662 9.2662 9.5898 9.5898 10.7455 10.7455 11.7242 11.7242 k = 0.1765-0.0716-0.0541 ( 3721 PWs) bands (ev): -8.3687 -8.3687 -5.6648 -5.6648 -3.5372 -3.5372 -3.5320 -3.5320 -3.3505 -3.3505 -0.7869 -0.7869 -0.6136 -0.6136 0.5818 0.5818 0.6437 0.6437 0.7905 0.7905 1.6331 1.6331 2.5079 2.5079 2.5689 2.5689 3.0615 3.0615 3.4440 3.4440 4.3354 4.3354 5.5710 5.5710 5.9503 5.9503 6.0346 6.0346 6.3551 6.3551 7.5969 7.5969 9.1605 9.1605 9.5082 9.5082 10.6991 10.6991 11.8047 11.8047 k = 0.1912-0.0775-0.0586 ( 3723 PWs) bands (ev): -8.3531 -8.3531 -5.7027 -5.7027 -3.5370 -3.5370 -3.5349 -3.5349 -3.3511 -3.3511 -0.7991 -0.7991 -0.6184 -0.6184 0.6183 0.6183 0.6216 0.6216 0.7515 0.7515 1.6288 1.6288 2.5838 2.5838 2.6680 2.6680 3.1363 3.1363 3.5014 3.5014 4.2967 4.2967 5.4951 5.4951 5.8921 5.8921 6.0232 6.0232 6.3571 6.3571 7.5739 7.5739 9.0553 9.0553 9.4272 9.4272 10.6462 10.6462 11.8776 11.8776 k = 0.2059-0.0835-0.0631 ( 3723 PWs) bands (ev): -8.3365 -8.3365 -5.7420 -5.7420 -3.5439 -3.5439 -3.5324 -3.5324 -3.3493 -3.3493 -0.8131 -0.8131 -0.6281 -0.6281 0.5998 0.5998 0.6690 0.6690 0.7133 0.7133 1.6262 1.6262 2.6610 2.6610 2.7667 2.7667 3.2094 3.2094 3.5607 3.5607 4.2572 4.2572 5.4174 5.4174 5.8337 5.8337 6.0120 6.0120 6.3590 6.3590 7.5470 7.5470 8.9509 8.9509 9.3477 9.3477 10.5877 10.5877 11.9411 11.9411 k = 0.2206-0.0895-0.0676 ( 3719 PWs) bands (ev): -8.3191 -8.3191 -5.7825 -5.7825 -3.5523 -3.5523 -3.5298 -3.5298 -3.3455 -3.3455 -0.8287 -0.8287 -0.6421 -0.6421 0.5853 0.5853 0.6754 0.6754 0.7265 0.7265 1.6255 1.6255 2.7386 2.7386 2.8641 2.8641 3.2801 3.2801 3.6216 3.6216 4.2178 4.2178 5.3380 5.3380 5.7765 5.7765 6.0011 6.0011 6.3609 6.3609 7.5161 7.5161 8.8476 8.8476 9.2702 9.2702 10.5242 10.5242 11.9930 11.9930 k = 0.2353-0.0954-0.0721 ( 3724 PWs) bands (ev): -8.3010 -8.3010 -5.8238 -5.8238 -3.5620 -3.5620 -3.5271 -3.5271 -3.3400 -3.3400 -0.8458 -0.8458 -0.6597 -0.6597 0.5757 0.5757 0.6392 0.6392 0.7913 0.7913 1.6268 1.6268 2.8155 2.8155 2.9592 2.9592 3.3478 3.3478 3.6838 3.6838 4.1798 4.1798 5.2570 5.2570 5.7221 5.7221 5.9902 5.9902 6.3627 6.3627 7.4812 7.4812 8.7456 8.7456 9.1954 9.1954 10.4566 10.4566 12.0260 12.0260 k = 0.2500-0.1014-0.0766 ( 3719 PWs) bands (ev): -8.2822 -8.2822 -5.8657 -5.8657 -3.5723 -3.5723 -3.5243 -3.5243 -3.3333 -3.3333 -0.8643 -0.8643 -0.6802 -0.6802 0.5705 0.5705 0.6042 0.6042 0.8632 0.8632 1.6303 1.6303 2.8905 2.8905 3.0504 3.0504 3.4121 3.4121 3.7469 3.7469 4.1448 4.1448 5.1747 5.1747 5.6719 5.6719 5.9792 5.9792 6.3646 6.3646 7.4422 7.4422 8.6452 8.6452 9.1238 9.1238 10.3856 10.3856 11.9870 11.9870 k = 0.2647-0.1074-0.0811 ( 3716 PWs) bands (ev): -8.2628 -8.2628 -5.9078 -5.9078 -3.5831 -3.5831 -3.5215 -3.5215 -3.3258 -3.3258 -0.8837 -0.8837 -0.7027 -0.7027 0.5673 0.5673 0.5729 0.5729 0.9408 0.9408 1.6361 1.6361 2.9622 2.9622 3.1358 3.1358 3.4730 3.4730 3.8102 3.8102 4.1148 4.1148 5.0913 5.0913 5.6271 5.6271 5.9677 5.9677 6.3666 6.3666 7.3993 7.3993 8.5468 8.5468 9.0558 9.0558 10.3122 10.3122 11.9292 11.9292 k = 0.2794-0.1133-0.0856 ( 3718 PWs) bands (ev): -8.2431 -8.2431 -5.9498 -5.9498 -3.5938 -3.5938 -3.5186 -3.5186 -3.3176 -3.3176 -0.9040 -0.9040 -0.7266 -0.7266 0.5379 0.5379 0.5730 0.5730 1.0232 1.0232 1.6445 1.6445 3.0286 3.0286 3.2129 3.2129 3.5311 3.5311 3.8728 3.8728 4.0928 4.0928 5.0074 5.0074 5.5889 5.5889 5.9554 5.9554 6.3687 6.3687 7.3528 7.3528 8.4507 8.4507 8.9918 8.9918 10.2371 10.2371 11.8610 11.8610 k = 0.2941-0.1193-0.0901 ( 3716 PWs) bands (ev): -8.2232 -8.2232 -5.9915 -5.9915 -3.6045 -3.6045 -3.5157 -3.5157 -3.3092 -3.3092 -0.9246 -0.9246 -0.7511 -0.7511 0.5076 0.5076 0.5792 0.5792 1.1091 1.1091 1.6557 1.6557 3.0880 3.0880 3.2783 3.2783 3.5873 3.5873 3.9334 3.9334 4.0821 4.0821 4.9240 4.9240 5.5578 5.5578 5.9421 5.9421 6.3708 6.3708 7.3030 7.3030 8.3573 8.3573 8.9320 8.9320 10.1611 10.1611 11.7860 11.7860 k = 0.3088-0.1252-0.0946 ( 3720 PWs) bands (ev): -8.2031 -8.2031 -6.0324 -6.0324 -3.6147 -3.6147 -3.5128 -3.5128 -3.3008 -3.3008 -0.9454 -0.9454 -0.7758 -0.7758 0.4791 0.4791 0.5883 0.5883 1.1970 1.1970 1.6701 1.6701 3.1381 3.1381 3.3288 3.3288 3.6428 3.6428 3.9902 3.9902 4.0863 4.0863 4.8428 4.8428 5.5342 5.5342 5.9274 5.9274 6.3730 6.3730 7.2506 7.2506 8.2670 8.2670 8.8765 8.8765 10.0849 10.0849 11.7072 11.7072 k = 0.3235-0.1312-0.0991 ( 3719 PWs) bands (ev): -8.1832 -8.1832 -6.0722 -6.0722 -3.6245 -3.6245 -3.5100 -3.5100 -3.2924 -3.2924 -0.9661 -0.9661 -0.8001 -0.8001 0.4523 0.4523 0.5997 0.5997 1.2853 1.2853 1.6888 1.6888 3.1774 3.1774 3.3621 3.3621 3.6983 3.6983 4.0410 4.0410 4.1078 4.1078 4.7665 4.7665 5.5178 5.5178 5.9110 5.9110 6.3754 6.3754 7.1961 7.1961 8.1804 8.1804 8.8255 8.8255 10.0095 10.0095 11.6271 11.6271 k = 0.3382-0.1372-0.1036 ( 3713 PWs) bands (ev): -8.1636 -8.1636 -6.1107 -6.1107 -3.6337 -3.6337 -3.5072 -3.5072 -3.2843 -3.2843 -0.9862 -0.9862 -0.8236 -0.8236 0.4276 0.4276 0.6129 0.6129 1.3713 1.3713 1.7133 1.7133 3.2047 3.2047 3.3781 3.3781 3.7538 3.7538 4.0829 4.0829 4.1465 4.1465 4.6988 4.6988 5.5080 5.5080 5.8926 5.8926 6.3778 6.3778 7.1406 7.1406 8.0979 8.0979 8.7788 8.7788 9.9355 9.9355 11.5477 11.5477 k = 0.3529-0.1431-0.1082 ( 3708 PWs) bands (ev): -8.1444 -8.1444 -6.1474 -6.1474 -3.6422 -3.6422 -3.5045 -3.5045 -3.2766 -3.2766 -1.0055 -1.0055 -0.8460 -0.8460 0.4048 0.4048 0.6274 0.6274 1.4511 1.4511 1.7468 1.7468 3.2199 3.2199 3.3793 3.3793 3.8069 3.8069 4.1135 4.1135 4.2000 4.2000 4.6447 4.6447 5.5039 5.5039 5.8718 5.8718 6.3804 6.3804 7.0848 7.0848 8.0200 8.0200 8.7364 8.7364 9.8639 9.8639 11.4705 11.4705 k = 0.3676-0.1491-0.1127 ( 3711 PWs) bands (ev): -8.1261 -8.1261 -6.1820 -6.1820 -3.6500 -3.6500 -3.5020 -3.5020 -3.2693 -3.2693 -1.0238 -1.0238 -0.8671 -0.8671 0.3840 0.3840 0.6427 0.6427 1.5197 1.5197 1.7930 1.7930 3.2236 3.2236 3.3698 3.3698 3.8525 3.8525 4.1329 4.1329 4.2641 4.2641 4.6087 4.6087 5.5042 5.5042 5.8486 5.8486 6.3829 6.3829 7.0301 7.0301 7.9473 7.9473 8.6982 8.6982 9.7955 9.7955 11.3969 11.3969 k = 0.3824-0.1551-0.1172 ( 3701 PWs) bands (ev): -8.1087 -8.1087 -6.2143 -6.2143 -3.6570 -3.6570 -3.4996 -3.4996 -3.2626 -3.2626 -1.0409 -1.0409 -0.8865 -0.8865 0.3654 0.3654 0.6581 0.6581 1.5734 1.5734 1.8547 1.8547 3.2169 3.2169 3.3534 3.3534 3.8811 3.8811 4.1487 4.1487 4.3348 4.3348 4.5920 4.5920 5.5076 5.5076 5.8230 5.8230 6.3855 6.3855 6.9774 6.9774 7.8805 7.8805 8.6642 8.6642 9.7311 9.7311 11.3281 11.3281 k = 0.3971-0.1610-0.1217 ( 3700 PWs) bands (ev): -8.0925 -8.0925 -6.2437 -6.2437 -3.6632 -3.6632 -3.4974 -3.4974 -3.2566 -3.2566 -1.0564 -1.0564 -0.9041 -0.9041 0.3488 0.3488 0.6732 0.6732 1.6127 1.6127 1.9301 1.9301 3.2009 3.2009 3.3335 3.3335 3.8830 3.8830 4.1735 4.1735 4.4084 4.4084 4.5909 4.5909 5.5129 5.5129 5.7952 5.7952 6.3880 6.3880 6.9279 6.9279 7.8200 7.8200 8.6341 8.6341 9.6715 9.6715 11.2650 11.2650 k = 0.4118-0.1670-0.1262 ( 3698 PWs) bands (ev): -8.0778 -8.0778 -6.2701 -6.2701 -3.6686 -3.6686 -3.4954 -3.4954 -3.2512 -3.2512 -1.0702 -1.0702 -0.9196 -0.9196 0.3344 0.3344 0.6875 0.6875 1.6413 1.6413 2.0139 2.0139 3.1767 3.1767 3.3124 3.3124 3.8595 3.8595 4.2123 4.2123 4.4817 4.4817 4.5986 4.5986 5.5189 5.5189 5.7656 5.7656 6.3904 6.3904 6.8828 6.8828 7.7664 7.7664 8.6080 8.6080 9.6178 9.6178 11.2085 11.2085 k = 0.4265-0.1730-0.1307 ( 3704 PWs) bands (ev): -8.0649 -8.0649 -6.2930 -6.2930 -3.6732 -3.6732 -3.4937 -3.4937 -3.2466 -3.2466 -1.0822 -1.0822 -0.9330 -0.9330 0.3222 0.3222 0.7005 0.7005 1.6626 1.6626 2.1007 2.1007 3.1455 3.1455 3.2921 3.2921 3.8220 3.8220 4.2593 4.2593 4.5517 4.5517 4.6095 4.6095 5.5246 5.5246 5.7353 5.7353 6.3926 6.3926 6.8430 6.8430 7.7202 7.7202 8.5859 8.5859 9.5706 9.5706 11.1595 11.1595 k = 0.4412-0.1789-0.1352 ( 3697 PWs) bands (ev): -8.0539 -8.0539 -6.3123 -6.3123 -3.6770 -3.6770 -3.4923 -3.4923 -3.2427 -3.2427 -1.0921 -1.0921 -0.9441 -0.9441 0.3122 0.3122 0.7118 0.7118 1.6787 1.6787 2.1858 2.1858 3.1089 3.1089 3.2738 3.2738 3.7811 3.7811 4.3076 4.3076 4.6147 4.6147 4.6202 4.6202 5.5294 5.5294 5.7057 5.7057 6.3945 6.3945 6.8095 6.8095 7.6818 7.6818 8.5677 8.5677 9.5307 9.5307 11.1185 11.1185 k = 0.4559-0.1849-0.1397 ( 3697 PWs) bands (ev): -8.0451 -8.0451 -6.3275 -6.3275 -3.6800 -3.6800 -3.4912 -3.4912 -3.2397 -3.2397 -1.1000 -1.1000 -0.9528 -0.9528 0.3044 0.3044 0.7210 0.7210 1.6906 1.6906 2.2644 2.2644 3.0696 3.0696 3.2587 3.2587 3.7440 3.7440 4.3520 4.3520 4.6257 4.6257 4.6707 4.6707 5.5330 5.5330 5.6786 5.6786 6.3960 6.3960 6.7829 6.7829 7.6516 7.6516 8.5535 8.5535 9.4989 9.4989 11.0861 11.0861 k = 0.4706-0.1909-0.1442 ( 3695 PWs) bands (ev): -8.0387 -8.0387 -6.3386 -6.3386 -3.6821 -3.6821 -3.4903 -3.4903 -3.2375 -3.2375 -1.1057 -1.1057 -0.9591 -0.9591 0.2988 0.2988 0.7278 0.7278 1.6990 1.6990 2.3302 2.3302 3.0323 3.0323 3.2474 3.2474 3.7152 3.7152 4.3884 4.3884 4.6289 4.6289 4.7132 4.7132 5.5352 5.5352 5.6566 5.6566 6.3972 6.3972 6.7637 6.7637 7.6298 7.6298 8.5433 8.5433 9.4758 9.4758 11.0626 11.0626 k = 0.4853-0.1968-0.1487 ( 3698 PWs) bands (ev): -8.0348 -8.0348 -6.3453 -6.3453 -3.6833 -3.6833 -3.4898 -3.4898 -3.2362 -3.2362 -1.1091 -1.1091 -0.9629 -0.9629 0.2955 0.2955 0.7320 0.7320 1.7040 1.7040 2.3756 2.3756 3.0043 3.0043 3.2405 3.2405 3.6971 3.6971 4.4126 4.4126 4.6294 4.6294 4.7403 4.7403 5.5363 5.5363 5.6421 5.6421 6.3979 6.3979 6.7520 6.7520 7.6166 7.6166 8.5372 8.5372 9.4617 9.4617 11.0484 11.0484 k = 0.5000-0.2028-0.1532 ( 3698 PWs) bands (ev): -8.0335 -8.0335 -6.3476 -6.3476 -3.6837 -3.6837 -3.4897 -3.4897 -3.2358 -3.2358 -1.1103 -1.1103 -0.9642 -0.9642 0.2944 0.2944 0.7334 0.7334 1.7057 1.7057 2.3920 2.3920 2.9937 2.9937 3.2381 3.2381 3.6910 3.6910 4.4211 4.4211 4.6293 4.6293 4.7497 4.7497 5.5366 5.5366 5.6370 5.6370 6.3981 6.3981 6.7481 6.7481 7.6122 7.6122 8.5351 8.5351 9.4569 9.4569 11.0437 11.0437 k = 0.5000-0.2028-0.1532 ( 3698 PWs) bands (ev): -8.0335 -8.0335 -6.3476 -6.3476 -3.6837 -3.6837 -3.4897 -3.4897 -3.2358 -3.2358 -1.1103 -1.1103 -0.9642 -0.9642 0.2944 0.2944 0.7334 0.7334 1.7057 1.7057 2.3920 2.3920 2.9937 2.9937 3.2381 3.2381 3.6910 3.6910 4.4211 4.4211 4.6293 4.6293 4.7497 4.7497 5.5366 5.5366 5.6370 5.6370 6.3981 6.3981 6.7481 6.7481 7.6122 7.6122 8.5351 8.5351 9.4569 9.4569 11.0437 11.0437 k = 0.5000-0.1928-0.1664 ( 3698 PWs) bands (ev): -8.0332 -8.0332 -6.3469 -6.3469 -3.6870 -3.6870 -3.4920 -3.4920 -3.2362 -3.2362 -1.1063 -1.1063 -0.9611 -0.9611 0.2957 0.2957 0.7336 0.7336 1.7029 1.7029 2.3913 2.3913 2.9961 2.9961 3.2422 3.2422 3.6897 3.6897 4.4158 4.4158 4.6299 4.6299 4.7509 4.7509 5.5356 5.5356 5.6329 5.6329 6.3949 6.3949 6.7518 6.7518 7.6138 7.6138 8.5393 8.5393 9.4575 9.4575 11.0444 11.0444 k = 0.5000-0.1829-0.1795 ( 3698 PWs) bands (ev): -8.0322 -8.0322 -6.3448 -6.3448 -3.6965 -3.6965 -3.4989 -3.4989 -3.2374 -3.2374 -1.0943 -1.0943 -0.9520 -0.9520 0.2995 0.2995 0.7343 0.7343 1.6948 1.6948 2.3894 2.3894 3.0034 3.0034 3.2541 3.2541 3.6859 3.6859 4.4002 4.4002 4.6316 4.6316 4.7543 4.7543 5.5327 5.5327 5.6207 5.6207 6.3854 6.3854 6.7625 6.7625 7.6184 7.6184 8.5516 8.5516 9.4592 9.4592 11.0467 11.0467 k = 0.5000-0.1730-0.1927 ( 3708 PWs) bands (ev): -8.0306 -8.0306 -6.3414 -6.3414 -3.7122 -3.7122 -3.5102 -3.5102 -3.2394 -3.2394 -1.0748 -1.0748 -0.9371 -0.9371 0.3058 0.3058 0.7356 0.7356 1.6817 1.6817 2.3865 2.3865 3.0154 3.0154 3.2734 3.2734 3.6794 3.6794 4.3750 4.3750 4.6346 4.6346 4.7592 4.7592 5.5277 5.5277 5.6013 5.6013 6.3698 6.3698 6.7797 6.7797 7.6260 7.6260 8.5718 8.5718 9.4621 9.4621 11.0505 11.0505 k = 0.5000-0.1630-0.2058 ( 3702 PWs) bands (ev): -8.0283 -8.0283 -6.3366 -6.3366 -3.7337 -3.7337 -3.5256 -3.5256 -3.2422 -3.2422 -1.0480 -1.0480 -0.9167 -0.9167 0.3144 0.3144 0.7376 0.7376 1.6639 1.6639 2.3831 2.3831 3.0320 3.0320 3.2992 3.2992 3.6701 3.6701 4.3412 4.3412 4.6387 4.6387 4.7650 4.7650 5.5205 5.5205 5.5764 5.5764 6.3484 6.3484 6.8023 6.8023 7.6366 7.6366 8.5994 8.5994 9.4663 9.4663 11.0558 11.0558 k = 0.5000-0.1531-0.2190 ( 3694 PWs) bands (ev): -8.0254 -8.0254 -6.3305 -6.3305 -3.7603 -3.7603 -3.5449 -3.5449 -3.2458 -3.2458 -1.0147 -1.0147 -0.8911 -0.8911 0.3252 0.3252 0.7406 0.7406 1.6424 1.6424 2.3795 2.3795 3.0529 3.0529 3.3306 3.3306 3.6579 3.6579 4.2997 4.2997 4.6441 4.6441 4.7708 4.7708 5.5105 5.5105 5.5482 5.5482 6.3216 6.3216 6.8294 6.8294 7.6500 7.6500 8.6338 8.6338 9.4720 9.4720 11.0626 11.0626 k = 0.5000-0.1432-0.2321 ( 3702 PWs) bands (ev): -8.0219 -8.0219 -6.3232 -6.3232 -3.7916 -3.7916 -3.5675 -3.5675 -3.2502 -3.2502 -0.9756 -0.9756 -0.8609 -0.8609 0.3378 0.3378 0.7448 0.7448 1.6177 1.6177 2.3761 2.3761 3.0777 3.0777 3.3665 3.3665 3.6424 3.6424 4.2514 4.2514 4.6507 4.6507 4.7760 4.7760 5.4940 5.4940 5.5223 5.5223 6.2899 6.2899 6.8600 6.8600 7.6659 7.6659 8.6744 8.6744 9.4796 9.4796 11.0710 11.0710 k = 0.5000-0.1332-0.2453 ( 3700 PWs) bands (ev): -8.0178 -8.0178 -6.3146 -6.3146 -3.8268 -3.8268 -3.5931 -3.5931 -3.2554 -3.2554 -0.9314 -0.9314 -0.8266 -0.8266 0.3518 0.3518 0.7505 0.7505 1.5910 1.5910 2.3733 2.3733 3.1061 3.1061 3.4058 3.4058 3.6235 3.6235 4.1972 4.1972 4.6587 4.6587 4.7799 4.7799 5.4664 5.4664 5.5056 5.5056 6.2536 6.2536 6.8931 6.8931 7.6840 7.6840 8.7203 8.7203 9.4892 9.4892 11.0809 11.0809 k = 0.5000-0.1233-0.2584 ( 3702 PWs) bands (ev): -8.0131 -8.0131 -6.3048 -6.3048 -3.8655 -3.8655 -3.6212 -3.6212 -3.2614 -3.2614 -0.8830 -0.8830 -0.7887 -0.7887 0.3667 0.3667 0.7580 0.7580 1.5633 1.5633 2.3712 2.3712 3.1377 3.1377 3.4474 3.4474 3.6009 3.6009 4.1378 4.1378 4.6681 4.6681 4.7819 4.7819 5.4331 5.4331 5.4948 5.4948 6.2132 6.2132 6.9278 6.9278 7.7035 7.7035 8.7706 8.7706 9.5012 9.5012 11.0923 11.0923 k = 0.5000-0.1134-0.2716 ( 3700 PWs) bands (ev): -8.0080 -8.0080 -6.2939 -6.2939 -3.9068 -3.9068 -3.6513 -3.6513 -3.2681 -3.2681 -0.8312 -0.8312 -0.7478 -0.7478 0.3819 0.3819 0.7678 0.7678 1.5358 1.5358 2.3700 2.3700 3.1719 3.1719 3.4900 3.4900 3.5745 3.5745 4.0741 4.0741 4.6790 4.6790 4.7816 4.7816 5.3993 5.3993 5.4869 5.4869 6.1693 6.1693 6.9637 6.9637 7.7240 7.7240 8.8246 8.8246 9.5162 9.5162 11.1053 11.1053 k = 0.5000-0.1034-0.2847 ( 3704 PWs) bands (ev): -8.0023 -8.0023 -6.2820 -6.2820 -3.9501 -3.9501 -3.6830 -3.6830 -3.2757 -3.2757 -0.7769 -0.7769 -0.7045 -0.7045 0.3967 0.3967 0.7800 0.7800 1.5097 1.5097 2.3698 2.3698 3.2081 3.2081 3.5323 3.5323 3.5442 3.5442 4.0074 4.0074 4.6916 4.6916 4.7784 4.7784 5.3671 5.3671 5.4821 5.4821 6.1221 6.1221 7.0001 7.0001 7.7446 7.7446 8.8811 8.8811 9.5347 9.5347 11.1199 11.1199 k = 0.5000-0.0935-0.2979 ( 3702 PWs) bands (ev): -7.9961 -7.9961 -6.2692 -6.2692 -3.9949 -3.9949 -3.7157 -3.7157 -3.2840 -3.2840 -0.7209 -0.7209 -0.6593 -0.6593 0.4099 0.4099 0.7950 0.7950 1.4864 1.4864 2.3706 2.3706 3.2454 3.2454 3.5105 3.5105 3.5717 3.5717 3.9399 3.9399 4.7058 4.7058 4.7722 4.7722 5.3376 5.3376 5.4810 5.4810 6.0722 6.0722 7.0367 7.0367 7.7643 7.7643 8.9392 8.9392 9.5570 9.5570 11.1361 11.1361 k = 0.5000-0.0835-0.3110 ( 3704 PWs) bands (ev): -7.9896 -7.9896 -6.2555 -6.2555 -4.0406 -4.0406 -3.7491 -3.7491 -3.2931 -3.2931 -0.6640 -0.6640 -0.6125 -0.6125 0.4207 0.4207 0.8130 0.8130 1.4669 1.4669 2.3724 2.3724 3.2820 3.2820 3.4746 3.4746 3.6029 3.6029 3.8767 3.8767 4.7220 4.7220 4.7630 4.7630 5.3117 5.3117 5.4842 5.4842 6.0200 6.0200 7.0731 7.0731 7.7823 7.7823 8.9980 8.9980 9.5839 9.5839 11.1051 11.1051 k = 0.5000-0.0736-0.3242 ( 3702 PWs) bands (ev): -7.9827 -7.9827 -6.2411 -6.2411 -4.0866 -4.0866 -3.7828 -3.7828 -3.3029 -3.3029 -0.6069 -0.6069 -0.5648 -0.5648 0.4279 0.4279 0.8341 0.8341 1.4525 1.4525 2.3755 2.3755 3.3133 3.3133 3.4408 3.4408 3.6129 3.6129 3.8309 3.8309 4.7400 4.7400 4.7514 4.7514 5.2900 5.2900 5.4921 5.4921 5.9656 5.9656 7.1093 7.1093 7.7977 7.7977 9.0562 9.0562 9.6156 9.6156 11.0566 11.0566 k = 0.5000-0.0637-0.3373 ( 3702 PWs) bands (ev): -7.9754 -7.9754 -6.2261 -6.2261 -4.1324 -4.1324 -3.8163 -3.8163 -3.3135 -3.3135 -0.5502 -0.5502 -0.5163 -0.5163 0.4306 0.4306 0.8583 0.8583 1.4440 1.4440 2.3800 2.3800 3.3228 3.3228 3.4255 3.4255 3.5838 3.5838 3.8201 3.8201 4.7373 4.7373 4.7607 4.7607 5.2729 5.2729 5.5048 5.5048 5.9097 5.9097 7.1450 7.1450 7.8098 7.8098 9.1129 9.1129 9.6526 9.6526 11.0129 11.0129 k = 0.5000-0.0537-0.3505 ( 3696 PWs) bands (ev): -7.9679 -7.9679 -6.2107 -6.2107 -4.1776 -4.1776 -3.8494 -3.8494 -3.3248 -3.3248 -0.4945 -0.4945 -0.4676 -0.4676 0.4280 0.4280 0.8854 0.8854 1.4417 1.4417 2.3860 2.3860 3.2952 3.2952 3.4442 3.4442 3.5205 3.5205 3.8398 3.8398 4.7224 4.7224 4.7832 4.7832 5.2604 5.2604 5.5222 5.5222 5.8524 5.8524 7.1802 7.1802 7.8178 7.8178 9.1670 9.1670 9.6951 9.6951 10.9751 10.9751 k = 0.5000-0.0438-0.3636 ( 3702 PWs) bands (ev): -7.9602 -7.9602 -6.1951 -6.1951 -4.2215 -4.2215 -3.8817 -3.8817 -3.3367 -3.3367 -0.4401 -0.4401 -0.4188 -0.4188 0.4197 0.4197 0.9151 0.9151 1.4457 1.4457 2.3938 2.3938 3.2492 3.2492 3.4404 3.4404 3.4785 3.4785 3.8727 3.8727 4.7072 4.7072 4.8079 4.8079 5.2527 5.2527 5.5438 5.5438 5.7941 5.7941 7.2148 7.2148 7.8213 7.8213 9.2174 9.2174 9.7431 9.7431 10.9439 10.9439 k = 0.5000-0.0339-0.3768 ( 3706 PWs) bands (ev): -7.9523 -7.9523 -6.1794 -6.1794 -4.2639 -4.2639 -3.9130 -3.9130 -3.3494 -3.3494 -0.3874 -0.3874 -0.3703 -0.3703 0.4057 0.4057 0.9468 0.9468 1.4552 1.4552 2.4040 2.4040 3.1970 3.1970 3.3528 3.3528 3.5168 3.5168 3.9100 3.9100 4.6928 4.6928 4.8346 4.8346 5.2497 5.2497 5.5692 5.5692 5.7354 5.7354 7.2488 7.2488 7.8201 7.8201 9.2630 9.2630 9.7963 9.7963 10.9201 10.9201 k = 0.5000-0.0239-0.3899 ( 3708 PWs) bands (ev): -7.9442 -7.9442 -6.1638 -6.1638 -4.3043 -4.3043 -3.9429 -3.9429 -3.3626 -3.3626 -0.3366 -0.3366 -0.3223 -0.3223 0.3863 0.3863 0.9795 0.9795 1.4688 1.4688 2.4168 2.4168 3.1427 3.1427 3.2615 3.2615 3.5559 3.5559 3.9483 3.9483 4.6800 4.6800 4.8630 4.8630 5.2512 5.2512 5.5978 5.5978 5.6767 5.6767 7.2822 7.2822 7.8141 7.8141 9.3031 9.3031 9.8545 9.8545 10.9040 10.9040 k = 0.5000-0.0140-0.4031 ( 3706 PWs) bands (ev): -7.9361 -7.9361 -6.1486 -6.1486 -4.3423 -4.3423 -3.9713 -3.9713 -3.3764 -3.3764 -0.2877 -0.2877 -0.2750 -0.2750 0.3623 0.3623 1.0122 1.0122 1.4847 1.4847 2.4327 2.4327 3.0887 3.0887 3.1689 3.1689 3.5945 3.5945 3.9863 3.9863 4.6696 4.6696 4.8925 4.8925 5.2570 5.2570 5.6175 5.6175 5.6303 5.6303 7.3150 7.3150 7.8035 7.8035 9.3369 9.3369 9.9170 9.9170 10.8956 10.8956 k = 0.5000-0.0041-0.4162 ( 3704 PWs) bands (ev): -7.9280 -7.9280 -6.1340 -6.1340 -4.3774 -4.3774 -3.9980 -3.9980 -3.3908 -3.3908 -0.2406 -0.2406 -0.2288 -0.2288 0.3347 0.3347 1.0432 1.0432 1.5008 1.5008 2.4520 2.4520 3.0367 3.0367 3.0773 3.0773 3.6322 3.6322 4.0231 4.0231 4.6623 4.6623 4.9221 4.9221 5.2669 5.2669 5.5621 5.5621 5.6629 5.6629 7.3474 7.3474 7.7886 7.7886 9.3641 9.3641 9.9828 9.9828 10.8943 10.8943 k = 0.5000 0.0059-0.4294 ( 3702 PWs) bands (ev): -7.9199 -7.9199 -6.1202 -6.1202 -4.4093 -4.4093 -4.0227 -4.0227 -3.4057 -3.4057 -0.1953 -0.1953 -0.1842 -0.1842 0.3044 0.3044 1.0709 1.0709 1.5148 1.5148 2.4744 2.4744 2.9831 2.9831 2.9946 2.9946 3.6687 3.6687 4.0583 4.0583 4.6584 4.6584 4.9502 4.9502 5.2806 5.2806 5.5091 5.5091 5.6980 5.6980 7.3792 7.3792 7.7699 7.7699 9.3846 9.3846 10.0509 10.0509 10.8989 10.8989 k = 0.5000 0.0158-0.4425 ( 3704 PWs) bands (ev): -7.9120 -7.9120 -6.1075 -6.1075 -4.4376 -4.4376 -4.0453 -4.0453 -3.4209 -3.4209 -0.1515 -0.1515 -0.1418 -0.1418 0.2730 0.2730 1.0933 1.0933 1.5244 1.5244 2.4981 2.4981 2.9046 2.9046 2.9496 2.9496 3.7040 3.7040 4.0920 4.0920 4.6583 4.6583 4.9743 4.9743 5.2973 5.2973 5.4621 5.4621 5.7343 5.7343 7.4107 7.4107 7.7480 7.7480 9.3987 9.3987 10.1199 10.1199 10.9074 10.9074 k = 0.5000 0.0258-0.4557 ( 3702 PWs) bands (ev): -7.9041 -7.9041 -6.0962 -6.0962 -4.4620 -4.4620 -4.0657 -4.0657 -3.4366 -3.4366 -0.1091 -0.1091 -0.1028 -0.1028 0.2421 0.2421 1.1084 1.1084 1.5274 1.5274 2.5179 2.5179 2.8364 2.8364 2.9161 2.9161 3.7381 3.7381 4.1239 4.1239 4.6619 4.6619 4.9907 4.9907 5.3156 5.3156 5.4259 5.4259 5.7714 5.7714 7.4419 7.4419 7.7234 7.7234 9.4066 9.4066 10.1881 10.1881 10.9172 10.9172 k = 0.5000 0.0357-0.4688 ( 3706 PWs) bands (ev): -7.8965 -7.8965 -6.0865 -6.0865 -4.4821 -4.4821 -4.0837 -4.0837 -3.4527 -3.4527 -0.0696 -0.0696 -0.0676 -0.0676 0.2144 0.2144 1.1144 1.1144 1.5221 1.5221 2.5225 2.5225 2.7945 2.7945 2.8926 2.8926 3.7711 3.7711 4.1542 4.1542 4.6691 4.6691 4.9951 4.9951 5.3310 5.3310 5.4090 5.4090 5.8087 5.8087 7.4728 7.4728 7.6970 7.6970 9.4089 9.4089 10.2534 10.2534 10.9247 10.9247 k = 0.5000 0.0456-0.4820 ( 3706 PWs) bands (ev): -7.8892 -7.8892 -6.0785 -6.0785 -4.4978 -4.4978 -4.0993 -4.0993 -3.4690 -3.4690 -0.0457 -0.0457 -0.0272 -0.0272 0.1941 0.1941 1.1097 1.1097 1.5074 1.5074 2.5000 2.5000 2.7919 2.7919 2.8803 2.8803 3.8032 3.8032 4.1832 4.1832 4.6796 4.6796 4.9837 4.9837 5.3396 5.3396 5.4184 5.4184 5.8461 5.8461 7.5036 7.5036 7.6694 7.6694 9.4063 9.4063 10.3135 10.3135 10.9262 10.9262 k = 0.5000 0.0556-0.4951 ( 3706 PWs) bands (ev): -7.8820 -7.8820 -6.0726 -6.0726 -4.5087 -4.5087 -4.1123 -4.1123 -3.4855 -3.4855 -0.0363 -0.0363 0.0125 0.0125 0.1864 0.1864 1.0933 1.0933 1.4824 1.4824 2.4558 2.4558 2.8239 2.8239 2.8798 2.8798 3.8346 3.8346 4.2111 4.2111 4.6930 4.6930 4.9561 4.9561 5.3485 5.3485 5.4468 5.4468 5.8831 5.8831 7.5343 7.5343 7.6414 7.6414 9.3992 9.3992 10.3652 10.3652 10.9185 10.9185 k = 0.5000 0.0655-0.5083 ( 3716 PWs) bands (ev): -7.8753 -7.8753 -6.0688 -6.0688 -4.5148 -4.5148 -4.1228 -4.1228 -3.5021 -3.5021 -0.0439 -0.0439 0.0517 0.0517 0.1939 0.1939 1.0651 1.0651 1.4472 1.4472 2.4039 2.4039 2.8758 2.8758 2.8916 2.8916 3.8657 3.8657 4.2383 4.2383 4.7088 4.7088 4.9158 4.9158 5.3637 5.3637 5.4846 5.4846 5.9196 5.9196 7.5649 7.5649 7.6138 7.6138 9.3882 9.3882 10.4054 10.4054 10.9002 10.9002 k = 0.5000 0.0754-0.5214 ( 3714 PWs) bands (ev): -7.8689 -7.8689 -6.0671 -6.0671 -4.5159 -4.5159 -4.1306 -4.1306 -3.5189 -3.5189 -0.0650 -0.0650 0.0904 0.0904 0.2131 0.2131 1.0255 1.0255 1.4023 1.4023 2.3529 2.3529 2.9113 2.9113 2.9420 2.9420 3.8969 3.8969 4.2649 4.2649 4.7264 4.7264 4.8668 4.8668 5.3845 5.3845 5.5277 5.5277 5.9553 5.9553 7.5871 7.5871 7.5958 7.5958 9.3734 9.3734 10.4307 10.4307 10.8724 10.8724 k = 0.5000 0.0854-0.5346 ( 3704 PWs) bands (ev): -7.8628 -7.8628 -6.0677 -6.0677 -4.5120 -4.5120 -4.1357 -4.1357 -3.5356 -3.5356 -0.0944 -0.0944 0.1286 0.1286 0.2382 0.2382 0.9758 0.9758 1.3492 1.3492 2.3064 2.3064 2.9424 2.9424 3.0129 3.0129 3.9283 3.9283 4.2913 4.2913 4.7453 4.7453 4.8126 4.8126 5.4093 5.4093 5.5741 5.5741 5.9900 5.9900 7.5624 7.5624 7.6266 7.6266 9.3550 9.3550 10.4383 10.4383 10.8380 10.8380 k = 0.5000 0.0953-0.5477 ( 3700 PWs) bands (ev): -7.8572 -7.8572 -6.0704 -6.0704 -4.5033 -4.5033 -4.1382 -4.1382 -3.5523 -3.5523 -0.1279 -0.1279 0.1662 0.1662 0.2648 0.2648 0.9173 0.9173 1.2897 1.2897 2.2657 2.2657 2.9805 2.9805 3.0882 3.0882 3.9604 3.9604 4.3177 4.3177 4.7559 4.7559 4.7651 4.7651 5.4366 5.4366 5.6226 5.6226 6.0236 6.0236 7.5401 7.5401 7.6577 7.6577 9.3331 9.3331 10.4272 10.4272 10.8003 10.8003 k = 0.5000 0.1052-0.5609 ( 3704 PWs) bands (ev): -7.8520 -7.8520 -6.0751 -6.0751 -4.4898 -4.4898 -4.1381 -4.1381 -3.5689 -3.5689 -0.1635 -0.1635 0.2027 0.2027 0.2899 0.2899 0.8522 0.8522 1.2262 1.2262 2.2311 2.2311 3.0238 3.0238 3.1656 3.1656 3.9933 3.9933 4.3443 4.3443 4.6985 4.6985 4.7854 4.7854 5.4655 5.4655 5.6722 5.6722 6.0560 6.0560 7.5210 7.5210 7.6891 7.6891 9.3075 9.3075 10.3978 10.3978 10.7620 10.7620 k = 0.7146 0.2498-0.0520 ( 3704 PWs) bands (ev): -7.8520 -7.8520 -6.0751 -6.0751 -4.4898 -4.4898 -4.1383 -4.1383 -3.5688 -3.5688 -0.1634 -0.1634 0.2026 0.2026 0.2899 0.2899 0.8522 0.8522 1.2260 1.2260 2.2310 2.2310 3.0238 3.0238 3.1656 3.1656 3.9933 3.9933 4.3442 4.3442 4.6985 4.6985 4.7853 4.7853 5.4656 5.4656 5.6721 5.6721 6.0560 6.0560 7.5210 7.5210 7.6894 7.6894 9.3074 9.3074 10.3977 10.3977 10.7620 10.7620 k = 0.7056 0.2534-0.0392 ( 3706 PWs) bands (ev): -7.8474 -7.8474 -6.0816 -6.0816 -4.4724 -4.4724 -4.1357 -4.1357 -3.5848 -3.5848 -0.1987 -0.1987 0.2363 0.2363 0.3103 0.3103 0.7848 0.7848 1.1634 1.1634 2.2030 2.2030 3.0687 3.0687 3.2412 3.2412 4.0255 4.0255 4.3704 4.3704 4.6438 4.6438 4.8052 4.8052 5.4949 5.4949 5.7205 5.7205 6.0861 6.0861 7.5061 7.5061 7.7201 7.7201 9.2789 9.2789 10.3540 10.3540 10.7266 10.7266 k = 0.6967 0.2570-0.0264 ( 3710 PWs) bands (ev): -7.8432 -7.8432 -6.0896 -6.0896 -4.4510 -4.4510 -4.1308 -4.1308 -3.6005 -3.6005 -0.2342 -0.2342 0.2665 0.2665 0.3247 0.3247 0.7163 0.7163 1.1027 1.1027 2.1800 2.1800 3.1147 3.1147 3.3159 3.3159 4.0573 4.0573 4.3971 4.3971 4.5923 4.5923 4.8251 4.8251 5.5250 5.5250 5.7684 5.7684 6.1148 6.1148 7.4953 7.4953 7.7512 7.7512 9.2466 9.2466 10.2980 10.2980 10.6942 10.6942 k = 0.6877 0.2606-0.0137 ( 3706 PWs) bands (ev): -7.8394 -7.8394 -6.0991 -6.0991 -4.4259 -4.4259 -4.1237 -4.1237 -3.6159 -3.6159 -0.2692 -0.2692 0.2899 0.2899 0.3305 0.3305 0.6510 0.6510 1.0471 1.0471 2.1618 2.1618 3.1602 3.1602 3.3882 3.3882 4.0866 4.0866 4.4246 4.4246 4.5470 4.5470 4.8449 4.8449 5.5558 5.5558 5.8154 5.8154 6.1420 6.1420 7.4892 7.4892 7.7825 7.7825 9.2104 9.2104 10.2326 10.2326 10.6660 10.6660 k = 0.6788 0.2643-0.0009 ( 3704 PWs) bands (ev): -7.8360 -7.8360 -6.1097 -6.1097 -4.3975 -4.3975 -4.1143 -4.1143 -3.6310 -3.6310 -0.3037 -0.3037 0.2995 0.2995 0.3254 0.3254 0.5971 0.5971 0.9998 0.9998 2.1479 2.1479 3.2038 3.2038 3.4568 3.4568 4.1093 4.1093 4.4530 4.4530 4.5124 4.5124 4.8647 4.8647 5.5871 5.5871 5.8611 5.8611 6.1675 6.1675 7.4881 7.4881 7.8141 7.8141 9.1701 9.1701 10.1602 10.1602 10.6427 10.6427 k = 0.6699 0.2679 0.0119 ( 3702 PWs) bands (ev): -7.8331 -7.8331 -6.1212 -6.1212 -4.3660 -4.3660 -4.1029 -4.1029 -3.6457 -3.6457 -0.3374 -0.3374 0.2847 0.2847 0.3078 0.3078 0.5659 0.5659 0.9632 0.9632 2.1383 2.1383 3.2445 3.2445 3.5205 3.5205 4.1197 4.1197 4.4825 4.4825 4.4949 4.4949 4.8846 4.8846 5.6189 5.6189 5.9051 5.9051 6.1912 6.1912 7.4925 7.4925 7.8459 7.8459 9.1258 9.1258 10.0829 10.0829 10.6246 10.6246 k = 0.6609 0.2715 0.0246 ( 3710 PWs) bands (ev): -7.8305 -7.8305 -6.1335 -6.1335 -4.3319 -4.3319 -4.0897 -4.0897 -3.6600 -3.6600 -0.3701 -0.3701 0.2413 0.2413 0.2770 0.2770 0.5626 0.5626 0.9384 0.9384 2.1326 2.1326 3.2815 3.2815 3.5778 3.5778 4.1127 4.1127 4.4987 4.4987 4.5146 4.5146 4.9047 4.9047 5.6510 5.6510 5.9472 5.9472 6.2128 6.2128 7.5026 7.5026 7.8777 7.8777 9.0776 9.0776 10.0022 10.0022 10.6118 10.6118 k = 0.6520 0.2751 0.0374 ( 3710 PWs) bands (ev): -7.8282 -7.8282 -6.1463 -6.1463 -4.2955 -4.2955 -4.0747 -4.0747 -3.6737 -3.6737 -0.4019 -0.4019 0.1776 0.1776 0.2344 0.2344 0.5793 0.5793 0.9247 0.9247 2.1309 2.1309 3.3146 3.3146 3.6277 3.6277 4.0885 4.0885 4.5248 4.5248 4.5482 4.5482 4.9252 4.9252 5.6835 5.6835 5.9871 5.9871 6.2322 6.2322 7.5187 7.5187 7.9096 7.9096 9.0257 9.0257 9.9194 9.9194 10.6042 10.6042 k = 0.6430 0.2788 0.0502 ( 3708 PWs) bands (ev): -7.8263 -7.8263 -6.1593 -6.1593 -4.2573 -4.2573 -4.0582 -4.0582 -3.6869 -3.6869 -0.4326 -0.4326 0.1035 0.1035 0.1825 0.1825 0.6066 0.6066 0.9201 0.9201 2.1328 2.1328 3.3436 3.3436 3.6692 3.6692 4.0520 4.0520 4.5674 4.5674 4.5847 4.5847 4.9461 4.9461 5.7164 5.7164 6.0247 6.0247 6.2491 6.2491 7.5409 7.5409 7.9412 7.9412 8.9706 8.9706 9.8353 9.8353 10.6014 10.6014 k = 0.6341 0.2824 0.0629 ( 3716 PWs) bands (ev): -7.8247 -7.8247 -6.1725 -6.1725 -4.2177 -4.2177 -4.0405 -4.0405 -3.6995 -3.6995 -0.4623 -0.4623 0.0249 0.0249 0.1243 0.1243 0.6391 0.6391 0.9219 0.9219 2.1384 2.1384 3.3684 3.3684 3.7014 3.7014 4.0082 4.0082 4.6195 4.6195 4.6254 4.6254 4.9676 4.9676 5.7496 5.7496 6.0599 6.0599 6.2632 6.2632 7.5693 7.5693 7.9725 7.9725 8.9125 8.9125 9.7507 9.7507 10.6030 10.6030 k = 0.6252 0.2860 0.0757 ( 3718 PWs) bands (ev): -7.8235 -7.8235 -6.1855 -6.1855 -4.1772 -4.1772 -4.0216 -4.0216 -3.7114 -3.7114 -0.4908 -0.4908 -0.0549 -0.0549 0.0625 0.0625 0.6741 0.6741 0.9281 0.9281 2.1475 2.1475 3.3894 3.3894 3.7244 3.7244 3.9609 3.9609 4.6647 4.6647 4.6822 4.6822 4.9896 4.9896 5.7833 5.7833 6.0925 6.0925 6.2744 6.2744 7.6038 7.6038 8.0031 8.0031 8.8523 8.8523 9.6662 9.6662 10.6083 10.6083 k = 0.6162 0.2896 0.0885 ( 3716 PWs) bands (ev): -7.8224 -7.8224 -6.1983 -6.1983 -4.1361 -4.1361 -4.0020 -4.0020 -3.7226 -3.7226 -0.5183 -0.5183 -0.1343 -0.1343 -0.0006 -0.0006 0.7100 0.7100 0.9367 0.9367 2.1598 2.1598 3.4067 3.4067 3.7382 3.7382 3.9125 3.9125 4.7093 4.7093 4.7456 4.7456 5.0121 5.0121 5.8175 5.8175 6.1226 6.1226 6.2825 6.2825 7.6441 7.6441 8.0327 8.0327 8.7904 8.7904 9.5823 9.5823 10.6169 10.6169 k = 0.6073 0.2933 0.1012 ( 3718 PWs) bands (ev): -7.8217 -7.8217 -6.2106 -6.2106 -4.0951 -4.0951 -3.9819 -3.9819 -3.7331 -3.7331 -0.5448 -0.5448 -0.2121 -0.2121 -0.0631 -0.0631 0.7461 0.7461 0.9465 0.9465 2.1750 2.1750 3.4205 3.4205 3.7436 3.7436 3.8646 3.8646 4.7554 4.7554 4.8105 4.8105 5.0351 5.0351 5.8522 5.8522 6.1500 6.1500 6.2876 6.2876 7.6899 7.6899 8.0611 8.0611 8.7278 8.7278 9.4991 9.4991 10.6278 10.6278 k = 0.5983 0.2969 0.1140 ( 3716 PWs) bands (ev): -7.8211 -7.8211 -6.2224 -6.2224 -4.0545 -4.0545 -3.9616 -3.9616 -3.7428 -3.7428 -0.5702 -0.5702 -0.2871 -0.2871 -0.1235 -0.1235 0.7817 0.7817 0.9565 0.9565 2.1929 2.1929 3.4312 3.4312 3.7415 3.7415 3.8184 3.8184 4.8023 4.8023 4.8749 4.8749 5.0584 5.0584 5.8875 5.8875 6.1746 6.1746 6.2897 6.2897 7.7408 7.7408 8.0876 8.0876 8.6653 8.6653 9.4171 9.4171 10.6404 10.6404 k = 0.5894 0.3005 0.1268 ( 3718 PWs) bands (ev): -7.8207 -7.8207 -6.2335 -6.2335 -4.0151 -4.0151 -3.9414 -3.9414 -3.7515 -3.7515 -0.5947 -0.5947 -0.3588 -0.3588 -0.1807 -0.1807 0.8162 0.8162 0.9662 0.9662 2.2130 2.2130 3.4387 3.4387 3.7332 3.7332 3.7748 3.7748 4.8489 4.8489 4.9373 4.9373 5.0820 5.0820 5.9234 5.9234 6.1965 6.1965 6.2890 6.2890 7.7963 7.7963 8.1118 8.1118 8.6041 8.6041 9.3364 9.3364 10.6539 10.6539 k = 0.5805 0.3041 0.1395 ( 3718 PWs) bands (ev): -7.8204 -7.8204 -6.2439 -6.2439 -3.9772 -3.9772 -3.9217 -3.9217 -3.7594 -3.7594 -0.6183 -0.6183 -0.4264 -0.4264 -0.2336 -0.2336 0.8491 0.8491 0.9751 0.9751 2.2346 2.2346 3.4432 3.4432 3.7198 3.7198 3.7348 3.7348 4.8941 4.8941 4.9964 4.9964 5.1059 5.1059 5.9597 5.9597 6.2155 6.2155 6.2859 6.2859 7.8555 7.8555 8.1328 8.1328 8.5455 8.5455 9.2571 9.2571 10.6676 10.6676 k = 0.5715 0.3078 0.1523 ( 3720 PWs) bands (ev): -7.8202 -7.8202 -6.2534 -6.2534 -3.9416 -3.9416 -3.9028 -3.9028 -3.7661 -3.7661 -0.6409 -0.6409 -0.4891 -0.4891 -0.2817 -0.2817 0.8801 0.8801 0.9832 0.9832 2.2573 2.2573 3.4448 3.4448 3.6990 3.6990 3.7029 3.7029 4.9366 4.9366 5.0512 5.0512 5.1299 5.1299 5.9964 5.9964 6.2313 6.2313 6.2810 6.2810 7.9179 7.9179 8.1498 8.1498 8.4913 8.4913 9.1795 9.1795 10.6809 10.6809 k = 0.5626 0.3114 0.1651 ( 3724 PWs) bands (ev): -7.8202 -7.8202 -6.2619 -6.2619 -3.9089 -3.9089 -3.8850 -3.8850 -3.7715 -3.7715 -0.6623 -0.6623 -0.5463 -0.5463 -0.3242 -0.3242 0.9087 0.9087 0.9901 0.9901 2.2802 2.2802 3.4434 3.4434 3.6684 3.6684 3.6837 3.6837 4.9753 4.9753 5.1009 5.1009 5.1541 5.1541 6.0330 6.0330 6.2432 6.2432 6.2752 6.2752 7.9825 7.9825 8.1611 8.1611 8.4436 8.4436 9.1036 9.1036 10.6933 10.6933 k = 0.5536 0.3150 0.1778 ( 3728 PWs) bands (ev): -7.8201 -7.8201 -6.2694 -6.2694 -3.8802 -3.8802 -3.8688 -3.8688 -3.7754 -3.7754 -0.6824 -0.6824 -0.5975 -0.5975 -0.3608 -0.3608 0.9345 0.9345 0.9961 0.9961 2.3025 2.3025 3.4392 3.4392 3.6432 3.6432 3.6635 3.6635 5.0091 5.0091 5.1446 5.1446 5.1781 5.1781 6.0689 6.0689 6.2493 6.2493 6.2712 6.2712 8.0484 8.0484 8.1651 8.1651 8.4051 8.4051 9.0297 9.0297 10.7042 10.7042 k = 0.5447 0.3186 0.1906 ( 3734 PWs) bands (ev): -7.8202 -7.8202 -6.2759 -6.2759 -3.8563 -3.8563 -3.8544 -3.8544 -3.7770 -3.7770 -0.7007 -0.7007 -0.6419 -0.6419 -0.3915 -0.3915 0.9572 0.9572 1.0010 1.0010 2.3236 2.3236 3.4328 3.4328 3.6237 3.6237 3.6438 3.6438 5.0375 5.0375 5.1821 5.1821 5.2013 5.2013 6.1034 6.1034 6.2474 6.2474 6.2716 6.2716 8.1146 8.1146 8.1607 8.1607 8.3778 8.3778 8.9583 8.9583 10.7135 10.7135 k = 0.5358 0.3223 0.2034 ( 3732 PWs) bands (ev): -7.8202 -7.8202 -6.2813 -6.2813 -3.8421 -3.8421 -3.8386 -3.8386 -3.7758 -3.7758 -0.7167 -0.7167 -0.6791 -0.6791 -0.4162 -0.4162 0.9762 0.9762 1.0049 1.0049 2.3424 2.3424 3.4251 3.4251 3.6094 3.6094 3.6256 3.6256 5.0602 5.0602 5.2129 5.2129 5.2228 5.2228 6.1354 6.1354 6.2416 6.2416 6.2731 6.2731 8.1489 8.1489 8.1795 8.1795 8.3615 8.3615 8.8902 8.8902 10.7210 10.7210 k = 0.5268 0.3259 0.2162 ( 3734 PWs) bands (ev): -7.8203 -7.8203 -6.2855 -6.2855 -3.8323 -3.8323 -3.8275 -3.8275 -3.7716 -3.7716 -0.7301 -0.7301 -0.7085 -0.7085 -0.4351 -0.4351 0.9915 0.9915 1.0079 1.0079 2.3581 2.3581 3.4175 3.4175 3.5994 3.5994 3.6101 3.6101 5.0773 5.0773 5.2369 5.2369 5.2414 5.2414 6.1637 6.1637 6.2362 6.2362 6.2725 6.2725 8.1338 8.1338 8.2408 8.2408 8.3536 8.3536 8.8270 8.8270 10.7267 10.7267 k = 0.5179 0.3295 0.2289 ( 3726 PWs) bands (ev): -7.8203 -7.8203 -6.2885 -6.2885 -3.8250 -3.8250 -3.8220 -3.8220 -3.7659 -3.7659 -0.7403 -0.7403 -0.7295 -0.7295 -0.4483 -0.4483 1.0025 1.0025 1.0099 1.0099 2.3699 2.3699 3.4110 3.4110 3.5930 3.5930 3.5983 3.5983 5.0893 5.0893 5.2540 5.2540 5.2559 5.2559 6.1858 6.1858 6.2342 6.2342 6.2686 6.2686 8.1196 8.1196 8.2947 8.2947 8.3505 8.3505 8.7721 8.7721 10.7307 10.7307 k = 0.5089 0.3331 0.2417 ( 3722 PWs) bands (ev): -7.8204 -7.8204 -6.2903 -6.2903 -3.8207 -3.8207 -3.8196 -3.8196 -3.7614 -3.7614 -0.7475 -0.7475 -0.7414 -0.7414 -0.4562 -0.4562 1.0092 1.0092 1.0112 1.0112 2.3773 2.3773 3.4067 3.4067 3.5895 3.5895 3.5908 3.5908 5.0963 5.0963 5.2642 5.2642 5.2651 5.2651 6.1984 6.1984 6.2385 6.2385 6.2615 6.2615 8.1098 8.1098 8.3342 8.3342 8.3496 8.3496 8.7322 8.7322 10.7330 10.7330 k = 0.5000 0.3368 0.2545 ( 3730 PWs) bands (ev): -7.8204 -7.8204 -6.2909 -6.2909 -3.8192 -3.8192 -3.8190 -3.8190 -3.7597 -3.7597 -0.7505 -0.7505 -0.7448 -0.7448 -0.4588 -0.4588 1.0113 1.0113 1.0117 1.0117 2.3798 2.3798 3.4052 3.4052 3.5881 3.5881 3.5885 3.5885 5.0987 5.0987 5.2675 5.2675 5.2683 5.2683 6.2017 6.2017 6.2450 6.2450 6.2549 6.2549 8.1063 8.1063 8.3492 8.3492 8.3495 8.3495 8.7170 8.7170 10.7338 10.7338 k = 0.5000 0.3368 0.2545 ( 3730 PWs) bands (ev): -7.8204 -7.8204 -6.2909 -6.2909 -3.8192 -3.8192 -3.8190 -3.8190 -3.7597 -3.7597 -0.7505 -0.7505 -0.7448 -0.7448 -0.4588 -0.4588 1.0113 1.0113 1.0117 1.0117 2.3798 2.3798 3.4052 3.4052 3.5881 3.5881 3.5885 3.5885 5.0987 5.0987 5.2675 5.2675 5.2683 5.2683 6.2017 6.2017 6.2450 6.2450 6.2549 6.2549 8.1063 8.1063 8.3492 8.3492 8.3495 8.3495 8.7170 8.7170 10.7338 10.7338 k = 0.4875 0.3284 0.2481 ( 3721 PWs) bands (ev): -7.8219 -7.8219 -6.2889 -6.2889 -3.8189 -3.8189 -3.8187 -3.8187 -3.7591 -3.7591 -0.7491 -0.7491 -0.7434 -0.7434 -0.4569 -0.4569 1.0068 1.0068 1.0072 1.0072 2.3723 2.3723 3.4113 3.4113 3.5936 3.5936 3.5939 3.5939 5.0977 5.0977 5.2596 5.2596 5.2602 5.2602 6.2056 6.2056 6.2487 6.2487 6.2500 6.2500 8.0888 8.0888 8.3512 8.3512 8.3514 8.3514 8.7369 8.7369 10.7371 10.7371 k = 0.4750 0.3199 0.2417 ( 3727 PWs) bands (ev): -7.8266 -7.8266 -6.2831 -6.2831 -3.8180 -3.8180 -3.8177 -3.8177 -3.7574 -3.7574 -0.7448 -0.7448 -0.7391 -0.7391 -0.4514 -0.4514 0.9934 0.9934 0.9938 0.9938 2.3501 2.3501 3.4290 3.4290 3.6098 3.6098 3.6101 3.6101 5.0948 5.0948 5.2364 5.2364 5.2365 5.2365 6.2167 6.2167 6.2353 6.2353 6.2591 6.2591 8.0424 8.0424 8.3570 8.3570 8.3572 8.3572 8.7907 8.7907 10.7471 10.7471 k = 0.4625 0.3115 0.2354 ( 3721 PWs) bands (ev): -7.8343 -7.8343 -6.2734 -6.2734 -3.8164 -3.8164 -3.8162 -3.8162 -3.7546 -3.7546 -0.7376 -0.7376 -0.7319 -0.7319 -0.4422 -0.4422 0.9715 0.9715 0.9719 0.9719 2.3152 2.3152 3.4564 3.4564 3.6363 3.6363 3.6366 3.6366 5.0901 5.0901 5.1986 5.1986 5.1994 5.1994 6.2111 6.2111 6.2337 6.2337 6.2750 6.2750 7.9781 7.9781 8.3667 8.3667 8.3670 8.3670 8.8673 8.8673 10.7638 10.7638 k = 0.4500 0.3031 0.2290 ( 3727 PWs) bands (ev): -7.8449 -7.8449 -6.2601 -6.2601 -3.8142 -3.8142 -3.8140 -3.8140 -3.7506 -3.7506 -0.7276 -0.7276 -0.7219 -0.7219 -0.4294 -0.4294 0.9416 0.9416 0.9420 0.9420 2.2697 2.2697 3.4910 3.4910 3.6725 3.6725 3.6728 3.6728 5.0835 5.0835 5.1483 5.1483 5.1501 5.1501 6.1775 6.1775 6.2548 6.2548 6.2949 6.2949 7.9052 7.9052 8.3802 8.3802 8.3807 8.3807 8.9574 8.9574 10.7871 10.7871 k = 0.4375 0.2947 0.2226 ( 3742 PWs) bands (ev): -7.8580 -7.8580 -6.2435 -6.2435 -3.8115 -3.8115 -3.8112 -3.8112 -3.7455 -3.7455 -0.7148 -0.7148 -0.7090 -0.7090 -0.4129 -0.4129 0.9045 0.9045 0.9049 0.9049 2.2160 2.2160 3.5302 3.5302 3.7176 3.7176 3.7177 3.7177 5.0752 5.0752 5.0879 5.0879 5.0905 5.0905 6.1351 6.1351 6.2782 6.2782 6.3171 6.3171 7.8293 7.8293 8.3977 8.3977 8.3983 8.3983 9.0554 9.0554 10.8170 10.8170 k = 0.4250 0.2863 0.2163 ( 3742 PWs) bands (ev): -7.8736 -7.8736 -6.2237 -6.2237 -3.8081 -3.8081 -3.8078 -3.8078 -3.7393 -3.7393 -0.6991 -0.6991 -0.6933 -0.6933 -0.3928 -0.3928 0.8611 0.8611 0.8614 0.8614 2.1561 2.1561 3.5717 3.5717 3.7704 3.7704 3.7705 3.7705 5.0191 5.0191 5.0226 5.0226 5.0652 5.0652 6.0844 6.0844 6.3024 6.3024 6.3400 6.3400 7.7538 7.7538 8.4190 8.4190 8.4200 8.4200 9.1580 9.1580 10.8532 10.8532 k = 0.4125 0.2778 0.2099 ( 3745 PWs) bands (ev): -7.8914 -7.8914 -6.2010 -6.2010 -3.8040 -3.8040 -3.8038 -3.8038 -3.7319 -3.7319 -0.6805 -0.6805 -0.6748 -0.6748 -0.3691 -0.3691 0.8122 0.8122 0.8125 0.8125 2.0919 2.0919 3.6133 3.6133 3.8299 3.8299 3.8300 3.8300 4.9437 4.9437 4.9479 4.9479 5.0537 5.0537 6.0259 6.0259 6.3260 6.3260 6.3624 6.3624 7.6807 7.6807 8.4442 8.4442 8.4456 8.4456 9.2632 9.2632 10.8958 10.8958 k = 0.4000 0.2694 0.2036 ( 3739 PWs) bands (ev): -7.9110 -7.9110 -6.1759 -6.1759 -3.7994 -3.7994 -3.7992 -3.7992 -3.7234 -3.7234 -0.6592 -0.6592 -0.6535 -0.6535 -0.3419 -0.3419 0.7586 0.7586 0.7588 0.7588 2.0247 2.0247 3.6530 3.6530 3.8946 3.8946 3.8950 3.8950 4.8635 4.8635 4.8681 4.8681 5.0406 5.0406 5.9603 5.9603 6.3481 6.3481 6.3833 6.3833 7.6115 7.6115 8.4732 8.4732 8.4750 8.4750 9.3695 9.3695 10.9446 10.9446 k = 0.3875 0.2610 0.1972 ( 3739 PWs) bands (ev): -7.9322 -7.9322 -6.1486 -6.1486 -3.7942 -3.7942 -3.7940 -3.7940 -3.7139 -3.7139 -0.6351 -0.6351 -0.6294 -0.6294 -0.3111 -0.3111 0.7011 0.7011 0.7014 0.7014 1.9557 1.9557 3.6894 3.6894 3.9631 3.9631 3.9637 3.9637 4.7801 4.7801 4.7851 4.7851 5.0262 5.0262 5.8883 5.8883 6.3681 6.3681 6.4022 6.4022 7.5473 7.5473 8.5060 8.5060 8.5083 8.5083 9.4760 9.4760 10.9995 10.9995 k = 0.3750 0.2526 0.1908 ( 3739 PWs) bands (ev): -7.9547 -7.9547 -6.1193 -6.1193 -3.7885 -3.7885 -3.7882 -3.7882 -3.7033 -3.7033 -0.6082 -0.6082 -0.6026 -0.6026 -0.2770 -0.2770 0.6406 0.6406 0.6408 0.6408 1.8857 1.8857 3.7210 3.7210 4.0327 4.0327 4.0338 4.0338 4.6961 4.6961 4.7011 4.7011 5.0106 5.0106 5.8106 5.8106 6.3855 6.3855 6.4186 6.4186 7.4889 7.4889 8.5425 8.5425 8.5453 8.5453 9.5818 9.5818 11.0603 11.0603 k = 0.3625 0.2442 0.1845 ( 3733 PWs) bands (ev): -7.9782 -7.9782 -6.0886 -6.0886 -3.7821 -3.7821 -3.7819 -3.7819 -3.6916 -3.6916 -0.5787 -0.5787 -0.5730 -0.5730 -0.2394 -0.2394 0.5777 0.5777 0.5779 0.5779 1.8155 1.8155 3.7467 3.7467 4.0993 4.0993 4.1011 4.1011 4.6157 4.6157 4.6203 4.6203 4.9940 4.9940 5.7278 5.7278 6.4001 6.4001 6.4323 6.4323 7.4368 7.4368 8.5825 8.5825 8.5858 8.5858 9.6865 9.6865 11.1269 11.1269 k = 0.3500 0.2357 0.1781 ( 3739 PWs) bands (ev): -8.0026 -8.0026 -6.0565 -6.0565 -3.7753 -3.7753 -3.7751 -3.7751 -3.6789 -3.6789 -0.5464 -0.5464 -0.5407 -0.5407 -0.1986 -0.1986 0.5130 0.5130 0.5132 0.5132 1.7457 1.7457 3.7655 3.7655 4.1529 4.1529 4.1563 4.1563 4.5485 4.5485 4.5520 4.5520 4.9764 4.9764 5.6406 5.6406 6.4119 6.4119 6.4431 6.4431 7.3916 7.3916 8.6258 8.6258 8.6296 8.6296 9.7895 9.7895 11.1991 11.1991 k = 0.3375 0.2273 0.1718 ( 3733 PWs) bands (ev): -8.0275 -8.0275 -6.0235 -6.0235 -3.7679 -3.7679 -3.7677 -3.7677 -3.6653 -3.6653 -0.5114 -0.5114 -0.5058 -0.5058 -0.1545 -0.1545 0.4472 0.4472 0.4473 0.4473 1.6768 1.6768 3.7767 3.7767 4.1732 4.1732 4.1789 4.1789 4.5149 4.5149 4.5163 4.5163 4.9580 4.9580 5.5496 5.5496 6.4208 6.4208 6.4512 6.4512 7.3538 7.3538 8.6722 8.6722 8.6766 8.6766 9.8905 9.8905 11.2768 11.2768 k = 0.3250 0.2189 0.1654 ( 3742 PWs) bands (ev): -8.0529 -8.0529 -5.9898 -5.9898 -3.7600 -3.7600 -3.7598 -3.7598 -3.6507 -3.6507 -0.4739 -0.4739 -0.4683 -0.4683 -0.1073 -0.1073 0.3806 0.3806 0.3807 0.3807 1.6093 1.6093 3.7797 3.7797 4.1417 4.1417 4.1493 4.1493 4.5329 4.5329 4.5332 4.5332 4.9389 4.9389 5.4551 5.4551 6.4271 6.4271 6.4566 6.4566 7.3235 7.3235 8.7216 8.7216 8.7265 8.7265 9.9893 9.9893 11.3598 11.3598 k = 0.3125 0.2105 0.1590 ( 3730 PWs) bands (ev): -8.0783 -8.0783 -5.9556 -5.9556 -3.7517 -3.7517 -3.7515 -3.7515 -3.6352 -3.6352 -0.4338 -0.4338 -0.4282 -0.4282 -0.0572 -0.0572 0.3138 0.3138 0.3139 0.3139 1.5435 1.5435 3.7743 3.7743 4.0707 4.0707 4.0789 4.0789 4.5899 4.5899 4.5907 4.5907 4.9194 4.9194 5.3576 5.3576 6.4308 6.4308 6.4595 6.4595 7.3010 7.3010 8.7736 8.7736 8.7790 8.7790 10.0856 10.0856 11.4479 11.4479 k = 0.3000 0.2021 0.1527 ( 3718 PWs) bands (ev): -8.1038 -8.1038 -5.9213 -5.9213 -3.7429 -3.7429 -3.7427 -3.7427 -3.6189 -3.6189 -0.3913 -0.3913 -0.3856 -0.3856 -0.0042 -0.0042 0.2472 0.2472 0.2472 0.2472 1.4800 1.4800 3.7605 3.7605 3.9804 3.9804 3.9889 3.9889 4.6663 4.6663 4.6671 4.6671 4.8994 4.8994 5.2574 5.2574 6.4323 6.4323 6.4602 6.4602 7.2860 7.2860 8.8280 8.8280 8.8340 8.8340 10.1792 10.1792 11.5409 11.5409 k = 0.2875 0.1936 0.1463 ( 3718 PWs) bands (ev): -8.1292 -8.1292 -5.8869 -5.8869 -3.7337 -3.7337 -3.7335 -3.7335 -3.6019 -3.6019 -0.3464 -0.3464 -0.3408 -0.3408 0.0515 0.0515 0.1812 0.1812 0.1813 0.1813 1.4190 1.4190 3.7382 3.7382 3.8812 3.8812 3.8895 3.8895 4.7512 4.7512 4.7519 4.7519 4.8793 4.8793 5.1548 5.1548 6.4317 6.4317 6.4589 6.4589 7.2785 7.2785 8.8847 8.8847 8.8911 8.8911 10.2703 10.2703 11.5708 11.5756 k = 0.2750 0.1852 0.1400 ( 3727 PWs) bands (ev): -8.1542 -8.1542 -5.8527 -5.8527 -3.7241 -3.7241 -3.7240 -3.7240 -3.5842 -3.5842 -0.2995 -0.2995 -0.2938 -0.2938 0.1096 0.1096 0.1165 0.1165 0.1166 0.1166 1.3610 1.3610 3.7078 3.7078 3.7776 3.7776 3.7853 3.7853 4.8403 4.8403 4.8408 4.8408 4.8591 4.8591 5.0499 5.0499 6.4294 6.4294 6.4559 6.4559 7.2779 7.2779 8.9433 8.9433 8.9502 8.9502 10.3587 10.3587 11.5759 11.5760 k = 0.2625 0.1768 0.1336 ( 3733 PWs) bands (ev): -8.1788 -8.1788 -5.8190 -5.8190 -3.7143 -3.7143 -3.7141 -3.7141 -3.5659 -3.5659 -0.2511 -0.2511 -0.2454 -0.2454 0.0537 0.0537 0.0538 0.0538 0.1698 0.1698 1.3064 1.3064 3.6619 3.6619 3.6782 3.6782 3.6794 3.6794 4.8388 4.8388 4.9312 4.9312 4.9315 4.9315 4.9431 4.9431 6.4255 6.4255 6.4513 6.4513 7.2836 7.2836 9.0037 9.0037 9.0109 9.0109 10.4447 10.4447 11.5759 11.5760 k = 0.2500 0.1684 0.1272 ( 3727 PWs) bands (ev): -8.2028 -8.2028 -5.7858 -5.7858 -3.7041 -3.7041 -3.7039 -3.7039 -3.5472 -3.5472 -0.2029 -0.2029 -0.1973 -0.1973 -0.0051 -0.0051 -0.0049 -0.0049 0.2316 0.2316 1.2558 1.2558 3.5594 3.5594 3.5693 3.5693 3.6296 3.6296 4.8188 4.8188 4.8343 4.8343 5.0226 5.0226 5.0228 5.0228 6.4204 6.4204 6.4455 6.4455 7.2951 7.2951 9.0656 9.0656 9.0732 9.0732 10.5285 10.5285 11.5706 11.5706 k = 0.2375 0.1600 0.1209 ( 3727 PWs) bands (ev): -8.2262 -8.2262 -5.7534 -5.7534 -3.6937 -3.6937 -3.6935 -3.6935 -3.5281 -3.5281 -0.1636 -0.1636 -0.1586 -0.1586 -0.0509 -0.0509 -0.0504 -0.0504 0.2945 0.2945 1.2097 1.2097 3.4498 3.4498 3.4592 3.4592 3.5801 3.5801 4.7239 4.7239 4.7990 4.7990 5.1137 5.1137 5.1138 5.1138 6.4142 6.4142 6.4387 6.4387 7.3114 7.3114 9.1289 9.1289 9.1368 9.1368 10.6103 10.6103 11.5597 11.5597 k = 0.2250 0.1515 0.1145 ( 3727 PWs) bands (ev): -8.2489 -8.2489 -5.7219 -5.7219 -3.6832 -3.6832 -3.6830 -3.6830 -3.5087 -3.5087 -0.1678 -0.1678 -0.1656 -0.1656 -0.0492 -0.0492 -0.0460 -0.0460 0.3576 0.3576 1.1692 1.1692 3.3393 3.3393 3.3485 3.3485 3.5262 3.5262 4.6120 4.6120 4.7796 4.7796 5.2037 5.2037 5.2040 5.2040 6.4073 6.4073 6.4311 6.4311 7.3318 7.3318 9.1933 9.1933 9.2015 9.2015 10.6905 10.6905 11.5433 11.5433 k = 0.2125 0.1431 0.1081 ( 3721 PWs) bands (ev): -8.2707 -8.2707 -5.6914 -5.6914 -3.6725 -3.6725 -3.6723 -3.6723 -3.4892 -3.4892 -0.2121 -0.2121 -0.2112 -0.2112 -0.0032 -0.0032 0.0012 0.0012 0.4196 0.4196 1.1356 1.1356 3.2283 3.2283 3.2374 3.2374 3.4687 3.4687 4.4988 4.4988 4.7607 4.7607 5.2921 5.2921 5.2926 5.2926 6.3998 6.3998 6.4230 6.4230 7.3553 7.3553 9.2588 9.2588 9.2672 9.2672 10.7695 10.7695 11.5214 11.5214 k = 0.2000 0.1347 0.1018 ( 3712 PWs) bands (ev): -8.2916 -8.2916 -5.6620 -5.6620 -3.6618 -3.6618 -3.6616 -3.6616 -3.4697 -3.4697 -0.2639 -0.2639 -0.2634 -0.2634 0.0548 0.0548 0.0595 0.0595 0.4787 0.4787 1.1106 1.1106 3.1171 3.1171 3.1262 3.1262 3.4084 3.4084 4.3847 4.3847 4.7424 4.7424 5.3783 5.3783 5.3792 5.3792 6.3920 6.3920 6.4145 6.4145 7.3811 7.3811 9.3250 9.3250 9.3336 9.3336 10.8477 10.8477 11.4945 11.4945 k = 0.1875 0.1263 0.0954 ( 3712 PWs) bands (ev): -8.3115 -8.3115 -5.6339 -5.6339 -3.6512 -3.6512 -3.6510 -3.6510 -3.4504 -3.4504 -0.3159 -0.3159 -0.3155 -0.3155 0.1173 0.1173 0.1221 0.1221 0.5323 0.5323 1.0968 1.0968 3.0062 3.0062 3.0152 3.0152 3.3460 3.3460 4.2699 4.2699 4.7248 4.7248 5.4620 5.4620 5.4633 5.4633 6.3840 6.3840 6.4057 6.4057 7.4085 7.4085 9.3919 9.3919 9.4007 9.4007 10.9255 10.9255 11.4627 11.4627 k = 0.1750 0.1179 0.0891 ( 3708 PWs) bands (ev): -8.3304 -8.3304 -5.6072 -5.6072 -3.6407 -3.6407 -3.6405 -3.6405 -3.4314 -3.4314 -0.3662 -0.3662 -0.3659 -0.3659 0.1829 0.1829 0.1878 0.1878 0.5772 0.5772 1.0974 1.0974 2.8956 2.8956 2.9046 2.9046 3.2823 3.2823 4.1548 4.1548 4.7079 4.7079 5.5426 5.5426 5.5444 5.5444 6.3760 6.3760 6.3970 6.3970 7.4366 7.4366 9.4592 9.4592 9.4681 9.4681 11.0032 11.0032 11.4265 11.4265 k = 0.1625 0.1095 0.0827 ( 3714 PWs) bands (ev): -8.3482 -8.3482 -5.5820 -5.5820 -3.6303 -3.6303 -3.6301 -3.6301 -3.4129 -3.4129 -0.4143 -0.4143 -0.4141 -0.4141 0.2510 0.2510 0.2558 0.2558 0.6104 0.6104 1.1152 1.1152 2.7855 2.7855 2.7945 2.7945 3.2179 3.2179 4.0399 4.0399 4.6919 4.6919 5.6198 5.6198 5.6220 5.6220 6.3682 6.3682 6.3884 6.3884 7.4649 7.4649 9.5269 9.5269 9.5358 9.5358 11.0812 11.0812 11.3864 11.3864 k = 0.1500 0.1010 0.0763 ( 3708 PWs) bands (ev): -8.3648 -8.3648 -5.5583 -5.5583 -3.6203 -3.6203 -3.6201 -3.6201 -3.3949 -3.3949 -0.4598 -0.4598 -0.4597 -0.4597 0.3213 0.3213 0.3260 0.3260 0.6309 0.6309 1.1513 1.1513 2.6763 2.6763 2.6853 2.6853 3.1534 3.1534 3.9257 3.9257 4.6767 4.6767 5.6929 5.6929 5.6958 5.6958 6.3607 6.3607 6.3800 6.3800 7.4927 7.4927 9.5947 9.5947 9.6036 9.6036 11.1596 11.1596 11.3429 11.3429 k = 0.1375 0.0926 0.0700 ( 3714 PWs) bands (ev): -8.3803 -8.3803 -5.5362 -5.5362 -3.6106 -3.6106 -3.6104 -3.6104 -3.3777 -3.3777 -0.5025 -0.5025 -0.5024 -0.5024 0.3935 0.3935 0.3981 0.3981 0.6400 0.6400 1.2038 1.2038 2.5680 2.5680 2.5771 2.5771 3.0891 3.0891 3.8128 3.8128 4.6626 4.6626 5.7617 5.7617 5.7654 5.7654 6.3538 6.3538 6.3721 6.3721 7.5195 7.5195 9.6625 9.6625 9.6712 9.6712 11.2375 11.2375 11.2977 11.2977 k = 0.1250 0.0842 0.0636 ( 3705 PWs) bands (ev): -8.3945 -8.3945 -5.5159 -5.5159 -3.6013 -3.6013 -3.6011 -3.6011 -3.3614 -3.3614 -0.5421 -0.5421 -0.5420 -0.5420 0.4675 0.4675 0.4720 0.4720 0.6410 0.6410 1.2696 1.2696 2.4610 2.4610 2.4701 2.4701 3.0251 3.0251 3.7021 3.7021 4.6495 4.6495 5.8256 5.8256 5.8303 5.8303 6.3476 6.3476 6.3646 6.3646 7.5450 7.5450 9.7299 9.7299 9.7385 9.7385 11.2442 11.2442 11.2642 11.2642 k = 0.1125 0.0758 0.0573 ( 3714 PWs) bands (ev): -8.4075 -8.4075 -5.4973 -5.4973 -3.5927 -3.5927 -3.5924 -3.5924 -3.3462 -3.3462 -0.5785 -0.5785 -0.5784 -0.5784 0.5430 0.5430 0.5474 0.5474 0.6368 0.6368 1.3453 1.3453 2.3554 2.3554 2.3646 2.3646 2.9614 2.9614 3.5947 3.5947 4.6375 4.6375 5.8842 5.8842 5.8901 5.8901 6.3421 6.3421 6.3578 6.3578 7.5687 7.5687 9.7968 9.7968 9.8050 9.8050 11.1941 11.1941 11.2139 11.2139 k = 0.1000 0.0674 0.0509 ( 3714 PWs) bands (ev): -8.4192 -8.4192 -5.4805 -5.4805 -3.5846 -3.5846 -3.5843 -3.5843 -3.3322 -3.3322 -0.6115 -0.6115 -0.6114 -0.6114 0.6197 0.6197 0.6240 0.6240 0.6299 0.6299 1.4282 1.4282 2.2516 2.2516 2.2610 2.2610 2.8975 2.8975 3.4918 3.4918 4.6266 4.6266 5.9372 5.9372 5.9445 5.9445 6.3376 6.3376 6.3517 6.3517 7.5904 7.5904 9.8626 9.8626 9.8705 9.8705 11.1418 11.1418 11.1623 11.1623 k = 0.0875 0.0589 0.0445 ( 3714 PWs) bands (ev): -8.4296 -8.4296 -5.4656 -5.4656 -3.5772 -3.5772 -3.5770 -3.5770 -3.3195 -3.3195 -0.6409 -0.6409 -0.6409 -0.6409 0.6219 0.6219 0.6973 0.6973 0.7013 0.7013 1.5161 1.5161 2.1501 2.1501 2.1597 2.1597 2.8327 2.8327 3.3952 3.3952 4.6169 4.6169 5.9841 5.9841 5.9931 5.9931 6.3342 6.3342 6.3464 6.3464 7.6099 7.6099 9.9270 9.9270 9.9343 9.9343 11.0887 11.0887 11.1102 11.1102 k = 0.0750 0.0505 0.0382 ( 3717 PWs) bands (ev): -8.4386 -8.4386 -5.4526 -5.4526 -3.5707 -3.5707 -3.5704 -3.5704 -3.3082 -3.3082 -0.6667 -0.6667 -0.6667 -0.6667 0.6139 0.6139 0.7752 0.7752 0.7789 0.7789 1.6075 1.6075 2.0514 2.0514 2.0613 2.0613 2.7660 2.7660 3.3070 3.3070 4.6084 4.6084 6.0246 6.0246 6.0356 6.0356 6.3319 6.3319 6.3420 6.3420 7.6270 7.6270 9.9892 9.9892 9.9957 9.9957 11.0359 11.0359 11.0584 11.0584 k = 0.0625 0.0421 0.0318 ( 3735 PWs) bands (ev): -8.4463 -8.4463 -5.4416 -5.4416 -3.5650 -3.5650 -3.5647 -3.5647 -3.2985 -3.2985 -0.6888 -0.6888 -0.6887 -0.6887 0.6065 0.6065 0.8525 0.8525 0.8558 0.8558 1.7010 1.7010 1.9565 1.9565 1.9667 1.9667 2.6963 2.6963 3.2294 3.2294 4.6012 4.6012 6.0585 6.0585 6.0717 6.0717 6.3308 6.3308 6.3385 6.3385 7.6416 7.6416 10.0482 10.0482 10.0538 10.0538 10.9846 10.9846 11.0083 11.0083 k = 0.0500 0.0337 0.0254 ( 3726 PWs) bands (ev): -8.4526 -8.4526 -5.4325 -5.4325 -3.5602 -3.5602 -3.5600 -3.5600 -3.2904 -3.2904 -0.7069 -0.7069 -0.7069 -0.7069 0.6001 0.6001 0.9277 0.9277 0.9305 0.9305 1.7947 1.7947 1.8672 1.8672 1.8775 1.8775 2.6230 2.6230 3.1644 3.1644 4.5952 4.5952 6.0857 6.0857 6.1013 6.1013 6.3307 6.3307 6.3360 6.3360 7.6537 7.6537 10.1025 10.1025 10.1071 10.1071 10.9363 10.9363 10.9613 10.9613 k = 0.0375 0.0253 0.0191 ( 3726 PWs) bands (ev): -8.4575 -8.4575 -5.4254 -5.4254 -3.5564 -3.5564 -3.5562 -3.5562 -3.2840 -3.2840 -0.7211 -0.7211 -0.7211 -0.7211 0.5950 0.5950 0.9983 0.9983 1.0003 1.0003 1.7845 1.7845 1.7963 1.7963 1.8880 1.8880 2.5470 2.5470 3.1135 3.1135 4.5906 4.5906 6.1063 6.1063 6.1242 6.1242 6.3314 6.3314 6.3343 6.3343 7.6631 7.6631 10.1501 10.1501 10.1535 10.1535 10.8932 10.8932 10.9196 10.9196 k = 0.0250 0.0168 0.0127 ( 3720 PWs) bands (ev): -8.4610 -8.4610 -5.4203 -5.4203 -3.5537 -3.5537 -3.5534 -3.5534 -3.2794 -3.2794 -0.7313 -0.7313 -0.7313 -0.7313 0.5913 0.5913 1.0595 1.0595 1.0607 1.0607 1.7154 1.7154 1.7279 1.7279 1.9745 1.9745 2.4720 2.4720 3.0771 3.0771 4.5873 4.5873 6.1206 6.1206 6.1404 6.1404 6.3324 6.3324 6.3333 6.3333 7.6698 7.6698 10.1881 10.1881 10.1904 10.1904 10.8584 10.8584 10.8862 10.8862 k = 0.0125 0.0084 0.0064 ( 3720 PWs) bands (ev): -8.4631 -8.4631 -5.4172 -5.4172 -3.5521 -3.5521 -3.5518 -3.5518 -3.2766 -3.2766 -0.7375 -0.7375 -0.7374 -0.7374 0.5890 0.5890 1.1034 1.1034 1.1038 1.1038 1.6667 1.6667 1.6799 1.6799 2.0451 2.0451 2.4081 2.4081 3.0555 3.0555 4.5853 4.5853 6.1290 6.1290 6.1501 6.1501 6.3329 6.3329 6.3332 6.3332 7.6739 7.6739 10.2131 10.2131 10.2144 10.2144 10.8353 10.8353 10.8641 10.8641 k = 0.0000 0.0000 0.0000 ( 3717 PWs) bands (ev): -8.4638 -8.4638 -5.4162 -5.4162 -3.5515 -3.5515 -3.5512 -3.5512 -3.2757 -3.2757 -0.7395 -0.7395 -0.7395 -0.7395 0.5883 0.5883 1.1199 1.1199 1.1199 1.1199 1.6486 1.6486 1.6622 1.6622 2.0756 2.0756 2.3798 2.3798 3.0483 3.0483 4.5846 4.5846 6.1317 6.1317 6.1533 6.1533 6.3327 6.3327 6.3336 6.3336 7.6752 7.6752 10.2219 10.2219 10.2228 10.2228 10.8271 10.8271 10.8563 10.8563 k = 0.0000 0.0000 0.0000 ( 3717 PWs) bands (ev): -8.4638 -8.4638 -5.4162 -5.4162 -3.5515 -3.5515 -3.5512 -3.5512 -3.2757 -3.2757 -0.7395 -0.7395 -0.7395 -0.7395 0.5883 0.5883 1.1199 1.1199 1.1199 1.1199 1.6486 1.6486 1.6622 1.6622 2.0756 2.0756 2.3798 2.3798 3.0483 3.0483 4.5846 4.5846 6.1317 6.1317 6.1533 6.1533 6.3327 6.3327 6.3336 6.3336 7.6752 7.6752 10.2219 10.2219 10.2228 10.2228 10.8271 10.8271 10.8563 10.8563 k = 0.0091-0.0037-0.0130 ( 3717 PWs) bands (ev): -8.4632 -8.4632 -5.4182 -5.4182 -3.5517 -3.5517 -3.5502 -3.5502 -3.2767 -3.2767 -0.7389 -0.7389 -0.7385 -0.7385 0.5854 0.5854 1.1124 1.1124 1.1168 1.1168 1.6544 1.6544 1.6679 1.6679 2.0808 2.0808 2.3848 2.3848 3.0508 3.0508 4.5824 4.5824 6.1282 6.1282 6.1501 6.1501 6.3311 6.3311 6.3328 6.3328 7.6754 7.6754 10.2052 10.2052 10.2100 10.2100 10.8386 10.8386 10.8673 10.8673 k = 0.0183-0.0074-0.0261 ( 3721 PWs) bands (ev): -8.4611 -8.4611 -5.4243 -5.4243 -3.5530 -3.5530 -3.5466 -3.5466 -3.2798 -3.2798 -0.7374 -0.7374 -0.7354 -0.7354 0.5771 0.5771 1.0908 1.0908 1.1083 1.1083 1.6708 1.6708 1.6838 1.6838 2.0964 2.0964 2.3996 2.3996 3.0584 3.0584 4.5757 4.5757 6.1158 6.1158 6.1427 6.1427 6.3254 6.3254 6.3313 6.3313 7.6758 7.6758 10.1575 10.1575 10.1750 10.1750 10.8693 10.8693 10.8978 10.8978 k = 0.0274-0.0111-0.0391 ( 3719 PWs) bands (ev): -8.4578 -8.4578 -5.4344 -5.4344 -3.5551 -3.5551 -3.5406 -3.5406 -3.2847 -3.2847 -0.7350 -0.7350 -0.7302 -0.7302 0.5637 0.5637 1.0581 1.0581 1.0968 1.0968 1.6948 1.6948 1.7072 1.7072 2.1231 2.1231 2.4239 2.4239 3.0710 3.0710 4.5647 4.5647 6.0924 6.0924 6.1339 6.1339 6.3158 6.3158 6.3288 6.3288 7.6761 7.6761 10.0872 10.0872 10.1224 10.1224 10.9122 10.9122 10.9421 10.9421 k = 0.0365-0.0148-0.0522 ( 3715 PWs) bands (ev): -8.4531 -8.4531 -5.4482 -5.4482 -3.5584 -3.5584 -3.5324 -3.5324 -3.2914 -3.2914 -0.7321 -0.7321 -0.7231 -0.7231 0.5459 0.5459 1.0172 1.0172 1.0848 1.0848 1.7227 1.7227 1.7353 1.7353 2.1611 2.1611 2.4573 2.4573 3.0886 3.0886 4.5492 4.5492 6.0588 6.0588 6.1237 6.1237 6.3025 6.3025 6.3253 6.3253 7.6758 7.6758 10.0014 10.0014 10.0572 10.0572 10.9618 10.9618 10.9938 10.9938 k = 0.0457-0.0185-0.0652 ( 3709 PWs) bands (ev): -8.4472 -8.4472 -5.4656 -5.4656 -3.5628 -3.5628 -3.5223 -3.5223 -3.2996 -3.2996 -0.7289 -0.7289 -0.7138 -0.7138 0.5247 0.5247 0.9710 0.9710 1.0744 1.0744 1.7510 1.7510 1.7667 1.7667 2.2106 2.2106 2.4990 2.4990 3.1111 3.1111 4.5293 4.5293 6.0171 6.0171 6.1117 6.1117 6.2856 6.2856 6.3206 6.3206 7.6742 7.6742 9.9049 9.9049 9.9835 9.9835 11.0147 11.0147 11.0477 11.0477 k = 0.0548-0.0222-0.0783 ( 3709 PWs) bands (ev): -8.4399 -8.4399 -5.4862 -5.4862 -3.5686 -3.5686 -3.5105 -3.5105 -3.3090 -3.3090 -0.7260 -0.7260 -0.7027 -0.7027 0.5017 0.5017 0.9214 0.9214 1.0667 1.0667 1.7776 1.7776 1.8002 1.8002 2.2706 2.2706 2.5484 2.5484 3.1386 3.1386 4.5051 4.5051 5.9689 5.9689 6.0975 6.0975 6.2652 6.2652 6.3148 6.3148 7.6707 7.6707 9.8008 9.8008 9.9039 9.9039 11.0685 11.0685 11.1006 11.1006 k = 0.0639-0.0259-0.0913 ( 3715 PWs) bands (ev): -8.4314 -8.4314 -5.5099 -5.5099 -3.5762 -3.5762 -3.4974 -3.4974 -3.3192 -3.3192 -0.7238 -0.7238 -0.6895 -0.6895 0.4784 0.4784 0.8701 0.8701 1.0623 1.0623 1.8020 1.8020 1.8351 1.8351 2.3398 2.3398 2.6043 2.6043 3.1710 3.1710 4.4765 4.4765 5.9159 5.9159 6.0811 6.0811 6.2415 6.2415 6.3078 6.3078 7.6644 7.6644 9.6912 9.6912 9.8207 9.8207 11.1215 11.1215 11.1504 11.1504 k = 0.0731-0.0296-0.1044 ( 3715 PWs) bands (ev): -8.4216 -8.4216 -5.5361 -5.5361 -3.5857 -3.5857 -3.4831 -3.4831 -3.3298 -3.3298 -0.7229 -0.7229 -0.6744 -0.6744 0.4565 0.4565 0.8182 0.8182 1.0611 1.0611 1.8244 1.8244 1.8707 1.8707 2.4164 2.4164 2.6660 2.6660 3.2080 3.2080 4.4438 4.4438 5.8597 5.8597 6.0624 6.0624 6.2149 6.2149 6.2996 6.2996 7.6547 7.6547 9.5776 9.5776 9.7353 9.7353 11.1722 11.1722 11.1960 11.1960 k = 0.0822-0.0333-0.1174 ( 3713 PWs) bands (ev): -8.4106 -8.4106 -5.5647 -5.5647 -3.5975 -3.5975 -3.4681 -3.4681 -3.3404 -3.3404 -0.7238 -0.7238 -0.6575 -0.6575 0.4376 0.4376 0.7665 0.7665 1.0630 1.0630 1.8455 1.8455 1.9066 1.9066 2.4988 2.4988 2.7326 2.7326 3.2495 3.2495 4.4071 4.4071 5.8018 5.8018 6.0414 6.0414 6.1855 6.1855 6.2901 6.2901 7.6411 7.6411 9.4610 9.4610 9.6491 9.6491 11.2187 11.2187 11.2375 11.2375 k = 0.0913-0.0370-0.1304 ( 3715 PWs) bands (ev): -8.3985 -8.3985 -5.5952 -5.5952 -3.6117 -3.6117 -3.4527 -3.4527 -3.3506 -3.3506 -0.7270 -0.7270 -0.6386 -0.6386 0.4230 0.4230 0.7158 0.7158 1.0674 1.0674 1.8657 1.8657 1.9429 1.9429 2.5852 2.5852 2.8031 2.8031 3.2953 3.2953 4.3668 4.3668 5.7438 5.7438 6.0180 6.0180 6.1539 6.1539 6.2792 6.2792 7.6228 7.6228 9.3424 9.3424 9.5631 9.5631 11.2582 11.2582 11.2765 11.2765 k = 0.1005-0.0407-0.1435 ( 3715 PWs) bands (ev): -8.3852 -8.3852 -5.6273 -5.6273 -3.6287 -3.6287 -3.4372 -3.4372 -3.3602 -3.3602 -0.7328 -0.7328 -0.6180 -0.6180 0.4139 0.4139 0.6665 0.6665 1.0739 1.0739 1.8853 1.8853 1.9794 1.9794 2.6741 2.6741 2.8769 2.8769 3.3449 3.3449 4.3233 4.3233 5.6869 5.6869 5.9920 5.9920 6.1205 6.1205 6.2669 6.2669 7.5995 7.5995 9.2226 9.2226 9.4782 9.4782 11.2889 11.2889 11.3142 11.3142 k = 0.1096-0.0444-0.1565 ( 3717 PWs) bands (ev): -8.3709 -8.3709 -5.6607 -5.6607 -3.6484 -3.6484 -3.4220 -3.4220 -3.3688 -3.3688 -0.7414 -0.7414 -0.5955 -0.5955 0.4110 0.4110 0.6191 0.6191 1.0822 1.0822 1.9047 1.9047 2.0163 2.0163 2.7642 2.7642 2.9535 2.9535 3.3979 3.3979 4.2772 4.2772 5.6325 5.6325 5.9630 5.9630 6.0861 6.0861 6.2531 6.2531 7.5708 7.5708 9.1023 9.1023 9.3954 9.3954 11.3123 11.3123 11.3487 11.3487 k = 0.1187-0.0482-0.1696 ( 3721 PWs) bands (ev): -8.3555 -8.3555 -5.6950 -5.6950 -3.6707 -3.6707 -3.4073 -3.4073 -3.3765 -3.3765 -0.7527 -0.7527 -0.5714 -0.5714 0.4146 0.4146 0.5739 0.5739 1.0918 1.0918 1.9238 1.9238 2.0536 2.0536 2.8539 2.8539 3.0323 3.0323 3.4538 3.4538 4.2297 4.2297 5.5814 5.5814 5.9306 5.9306 6.0515 6.0515 6.2379 6.2379 7.5363 7.5363 8.9825 8.9825 9.3152 9.3152 11.3296 11.3296 11.3786 11.3786 k = 0.1279-0.0519-0.1826 ( 3725 PWs) bands (ev): -8.3392 -8.3392 -5.7300 -5.7300 -3.6956 -3.6956 -3.3935 -3.3935 -3.3833 -3.3833 -0.7665 -0.7665 -0.5455 -0.5455 0.4248 0.4248 0.5312 0.5312 1.1023 1.1023 1.9426 1.9426 2.0913 2.0913 2.9418 2.9418 3.1130 3.1130 3.5119 3.5119 4.1818 4.1818 5.5347 5.5347 5.8943 5.8943 6.0176 6.0176 6.2212 6.2212 7.4961 7.4961 8.8638 8.8638 9.2384 9.2384 11.3418 11.3418 11.4031 11.4031 k = 0.1370-0.0556-0.1957 ( 3723 PWs) bands (ev): -8.3220 -8.3220 -5.7652 -5.7652 -3.7227 -3.7227 -3.3892 -3.3892 -3.3808 -3.3808 -0.7823 -0.7823 -0.5179 -0.5179 0.4415 0.4415 0.4913 0.4913 1.1132 1.1132 1.9611 1.9611 2.1294 2.1294 3.0264 3.0264 3.1953 3.1953 3.5715 3.5715 4.1353 4.1353 5.4930 5.4930 5.8537 5.8537 5.9850 5.9850 6.2028 6.2028 7.4502 7.4502 8.7470 8.7470 9.1654 9.1654 11.3496 11.3496 11.4219 11.4219 k = 0.1461-0.0593-0.2087 ( 3717 PWs) bands (ev): -8.3041 -8.3041 -5.8005 -5.8005 -3.7518 -3.7518 -3.3944 -3.3944 -3.3697 -3.3697 -0.7994 -0.7994 -0.4887 -0.4887 0.4539 0.4539 0.4646 0.4646 1.1242 1.1242 1.9790 1.9790 2.1679 2.1679 3.1057 3.1057 3.2791 3.2791 3.6316 3.6316 4.0922 4.0922 5.4569 5.4569 5.8088 5.8088 5.9541 5.9541 6.1829 6.1829 7.3988 7.3988 8.6330 8.6330 9.0966 9.0966 11.3536 11.3536 11.4347 11.4347 k = 0.1553-0.0630-0.2217 ( 3715 PWs) bands (ev): -8.2854 -8.2854 -5.8355 -5.8355 -3.7827 -3.7827 -3.3990 -3.3990 -3.3602 -3.3602 -0.8173 -0.8173 -0.4580 -0.4580 0.4205 0.4205 0.4925 0.4925 1.1348 1.1348 1.9959 1.9959 2.2068 2.2068 3.1778 3.1778 3.3642 3.3642 3.6915 3.6915 4.0550 4.0550 5.4268 5.4268 5.7599 5.7599 5.9250 5.9250 6.1613 6.1613 7.3426 7.3426 8.5229 8.5229 9.0320 9.0320 11.3543 11.3543 11.4414 11.4414 k = 0.1644-0.0667-0.2348 ( 3709 PWs) bands (ev): -8.2660 -8.2660 -5.8699 -5.8699 -3.8149 -3.8149 -3.4033 -3.4033 -3.3527 -3.3527 -0.8352 -0.8352 -0.4256 -0.4256 0.3902 0.3902 0.5255 0.5255 1.1445 1.1445 2.0113 2.0113 2.2460 2.2460 3.2404 3.2404 3.4503 3.4503 3.7501 3.7501 4.0262 4.0262 5.4030 5.4030 5.7073 5.7073 5.8975 5.8975 6.1380 6.1380 7.2823 7.2823 8.4174 8.4174 8.9719 8.9719 11.3521 11.3521 11.4422 11.4422 k = 0.1735-0.0704-0.2478 ( 3707 PWs) bands (ev): -8.2462 -8.2462 -5.9036 -5.9036 -3.8483 -3.8483 -3.4073 -3.4073 -3.3474 -3.3474 -0.8526 -0.8526 -0.3918 -0.3918 0.3633 0.3633 0.5627 0.5627 1.1529 1.1529 2.0249 2.0249 2.2855 2.2855 3.2917 3.2917 3.5375 3.5375 3.8064 3.8064 4.0085 4.0085 5.3856 5.3856 5.6515 5.6515 5.8714 5.8714 6.1129 6.1129 7.2189 7.2189 8.3177 8.3177 8.9161 8.9161 11.3475 11.3475 11.4371 11.4371 k = 0.1827-0.0741-0.2609 ( 3707 PWs) bands (ev): -8.2259 -8.2259 -5.9363 -5.9363 -3.8827 -3.8827 -3.4113 -3.4113 -3.3445 -3.3445 -0.8687 -0.8687 -0.3565 -0.3565 0.3401 0.3401 0.6035 0.6035 1.1595 1.1595 2.0361 2.0361 2.3252 2.3252 3.3307 3.3307 3.6256 3.6256 3.8596 3.8596 4.0034 4.0034 5.3745 5.3745 5.5927 5.5927 5.8463 5.8463 6.0859 6.0859 7.1537 7.1537 8.2251 8.2251 8.8645 8.8645 11.3409 11.3409 11.4264 11.4264 k = 0.1918-0.0778-0.2739 ( 3715 PWs) bands (ev): -8.2053 -8.2053 -5.9677 -5.9677 -3.9177 -3.9177 -3.4152 -3.4152 -3.3442 -3.3442 -0.8831 -0.8831 -0.3198 -0.3198 0.3206 0.3206 0.6472 0.6472 1.1638 1.1638 2.0443 2.0443 2.3651 2.3651 3.3582 3.3582 3.7143 3.7143 3.9087 3.9087 4.0106 4.0106 5.3694 5.3694 5.5313 5.5313 5.8222 5.8222 6.0567 6.0567 7.0885 7.0885 8.1406 8.1406 8.8168 8.8168 11.3325 11.3325 11.4101 11.4101 k = 0.2009-0.0815-0.2870 ( 3713 PWs) bands (ev): -8.1845 -8.1845 -5.9976 -5.9976 -3.9531 -3.9531 -3.4193 -3.4193 -3.3465 -3.3465 -0.8954 -0.8954 -0.2818 -0.2818 0.3050 0.3050 0.6934 0.6934 1.1652 1.1652 2.0494 2.0494 2.4049 2.4049 3.3771 3.3771 3.8035 3.8035 3.9528 3.9528 4.0283 4.0283 5.3697 5.3697 5.4675 5.4675 5.7985 5.7985 6.0252 6.0252 7.0252 7.0252 8.0656 8.0656 8.7727 8.7727 11.3225 11.3225 11.3888 11.3888 k = 0.2101-0.0852-0.3000 ( 3711 PWs) bands (ev): -8.1637 -8.1637 -6.0257 -6.0257 -3.9889 -3.9889 -3.4236 -3.4236 -3.3516 -3.3516 -0.9052 -0.9052 -0.2424 -0.2424 0.2934 0.2934 0.7416 0.7416 1.1633 1.1633 2.0511 2.0511 2.4447 2.4447 3.3908 3.3908 3.8928 3.8928 3.9915 3.9915 4.0530 4.0530 5.3737 5.3737 5.4022 5.4022 5.7749 5.7749 5.9909 5.9909 6.9659 6.9659 8.0013 8.0013 8.7321 8.7321 11.3113 11.3113 11.3626 11.3626 k = 0.2192-0.0889-0.3131 ( 3715 PWs) bands (ev): -8.1430 -8.1430 -6.0520 -6.0520 -4.0247 -4.0247 -3.4281 -3.4281 -3.3595 -3.3595 -0.9124 -0.9124 -0.2018 -0.2018 0.2858 0.2858 0.7911 0.7911 1.1575 1.1575 2.0498 2.0498 2.4843 2.4843 3.4031 3.4031 3.9819 3.9819 4.0240 4.0240 4.0815 4.0815 5.3317 5.3317 5.3841 5.3841 5.7510 5.7510 5.9531 5.9531 6.9134 6.9134 7.9490 7.9490 8.6947 8.6947 11.2986 11.2986 11.3324 11.3324 k = 0.2283-0.0926-0.3261 ( 3711 PWs) bands (ev): -8.1224 -8.1224 -6.0761 -6.0761 -4.0605 -4.0605 -3.4329 -3.4329 -3.3702 -3.3702 -0.9167 -0.9167 -0.1601 -0.1601 0.2823 0.2823 0.8417 0.8417 1.1474 1.1474 2.0458 2.0458 2.5234 2.5234 3.4167 3.4167 4.0495 4.0495 4.0710 4.0710 4.1111 4.1111 5.2618 5.2618 5.3939 5.3939 5.7263 5.7263 5.9114 5.9114 6.8702 6.8702 7.9098 7.9098 8.6603 8.6603 11.2832 11.2832 11.2999 11.2999 k = 0.2375-0.0963-0.3391 ( 3703 PWs) bands (ev): -8.1022 -8.1022 -6.0980 -6.0980 -4.0960 -4.0960 -3.4381 -3.4381 -3.3838 -3.3838 -0.9182 -0.9182 -0.1172 -0.1172 0.2830 0.2830 0.8927 0.8927 1.1329 1.1329 2.0400 2.0400 2.5619 2.5619 3.4331 3.4331 4.0693 4.0693 4.1399 4.1399 4.1580 4.1580 5.1900 5.1900 5.4043 5.4043 5.7005 5.7005 5.8648 5.8648 6.8391 6.8391 7.8845 7.8845 8.6288 8.6288 11.2548 11.2548 11.2761 11.2761 k = 0.2466-0.1000-0.3522 ( 3707 PWs) bands (ev): -8.0826 -8.0826 -6.1173 -6.1173 -4.1313 -4.1313 -3.4436 -3.4436 -3.4002 -3.4002 -0.9169 -0.9169 -0.0734 -0.0734 0.2879 0.2879 0.9437 0.9437 1.1141 1.1141 2.0333 2.0333 2.5996 2.5996 3.4530 3.4530 4.0824 4.0824 4.1671 4.1671 4.2429 4.2429 5.1172 5.1172 5.4139 5.4139 5.6731 5.6731 5.8129 5.8129 6.8221 6.8221 7.8737 7.8737 8.6000 8.6000 11.2147 11.2147 11.2602 11.2602 k = 0.2557-0.1037-0.3652 ( 3699 PWs) bands (ev): -8.0635 -8.0635 -6.1340 -6.1340 -4.1660 -4.1660 -3.4494 -3.4494 -3.4192 -3.4192 -0.9130 -0.9130 -0.0287 -0.0287 0.2970 0.2970 0.9932 0.9932 1.0919 1.0919 2.0268 2.0268 2.6361 2.6361 3.4761 3.4761 4.0893 4.0893 4.1919 4.1919 4.3240 4.3240 5.0450 5.0450 5.4214 5.4214 5.6441 5.6441 5.7557 5.7557 6.8206 6.8206 7.8776 7.8776 8.5739 8.5739 11.1708 11.1708 11.2449 11.2449 k = 0.2649-0.1074-0.3783 ( 3697 PWs) bands (ev): -8.0453 -8.0453 -6.1480 -6.1480 -4.2003 -4.2003 -3.4557 -3.4557 -3.4408 -3.4408 -0.9067 -0.9067 0.0169 0.0169 0.3105 0.3105 1.0314 1.0314 1.0763 1.0763 2.0215 2.0215 2.6711 2.6711 3.5017 3.5017 4.0905 4.0905 4.2143 4.2143 4.3982 4.3982 4.9760 4.9760 5.4263 5.4263 5.6134 5.6134 5.6935 5.6935 6.8348 6.8348 7.8961 7.8961 8.5507 8.5507 11.1245 11.1245 11.2294 11.2294 k = 0.2740-0.1111-0.3913 ( 3697 PWs) bands (ev): -8.0280 -8.0280 -6.1590 -6.1590 -4.2338 -4.2338 -3.4648 -3.4648 -3.4622 -3.4622 -0.8983 -0.8983 0.0630 0.0630 0.3283 0.3283 1.0194 1.0194 1.1065 1.1065 2.0181 2.0181 2.7042 2.7042 3.5284 3.5284 4.0867 4.0867 4.2343 4.2343 4.4593 4.4593 4.9162 4.9162 5.4284 5.4284 5.5808 5.5808 5.6281 5.6281 6.8637 6.8637 7.9286 7.9286 8.5303 8.5303 11.0762 11.0762 11.2137 11.2137 k = 0.2831-0.1148-0.4044 ( 3688 PWs) bands (ev): -8.0116 -8.0116 -6.1670 -6.1670 -4.2666 -4.2666 -3.4910 -3.4910 -3.4691 -3.4691 -0.8881 -0.8881 0.1098 0.1098 0.3504 0.3504 0.9869 0.9869 1.1530 1.1530 2.0172 2.0172 2.7351 2.7351 3.5548 3.5548 4.0786 4.0786 4.2519 4.2519 4.4954 4.4954 4.8776 4.8776 5.4267 5.4267 5.5442 5.5442 5.5648 5.5648 6.9055 6.9055 7.9743 7.9743 8.5132 8.5132 11.0267 11.0267 11.1977 11.1977 k = 0.2923-0.1185-0.4174 ( 3702 PWs) bands (ev): -7.9965 -7.9965 -6.1721 -6.1721 -4.2986 -4.2986 -3.5192 -3.5192 -3.4763 -3.4763 -0.8767 -0.8767 0.1570 0.1570 0.3767 0.3767 0.9505 0.9505 1.2001 1.2001 2.0194 2.0194 2.7631 2.7631 3.5793 3.5793 4.0670 4.0670 4.2674 4.2674 4.4920 4.4920 4.8746 4.8746 5.4136 5.4136 5.4967 5.4967 5.5215 5.5215 6.9579 6.9579 8.0321 8.0321 8.4994 8.4994 10.9764 10.9764 11.1815 11.1815 k = 0.3014-0.1222-0.4304 ( 3706 PWs) bands (ev): -7.9825 -7.9825 -6.1740 -6.1740 -4.3297 -4.3297 -3.5493 -3.5493 -3.4836 -3.4836 -0.8645 -0.8645 0.2046 0.2046 0.4073 0.4073 0.9128 0.9128 1.2459 1.2459 2.0248 2.0248 2.7878 2.7878 3.6003 3.6003 4.0524 4.0524 4.2810 4.2810 4.4496 4.4496 4.9068 4.9068 5.3682 5.3682 5.4680 5.4680 5.4921 5.4921 7.0183 7.0183 8.1010 8.1010 8.4895 8.4895 10.9257 10.9257 11.1649 11.1649 k = 0.3105-0.1259-0.4435 ( 3702 PWs) bands (ev): -7.9697 -7.9697 -6.1729 -6.1729 -4.3597 -4.3597 -3.5810 -3.5810 -3.4912 -3.4912 -0.8521 -0.8521 0.2526 0.2526 0.4418 0.4418 0.8754 0.8754 1.2896 1.2896 2.0336 2.0336 2.8085 2.8085 3.6163 3.6163 4.0353 4.0353 4.2929 4.2929 4.3836 4.3836 4.9595 4.9595 5.2989 5.2989 5.4448 5.4448 5.4852 5.4852 7.0841 7.0841 8.1796 8.1796 8.4838 8.4838 10.8752 10.8752 11.1336 11.1336 k = 0.3197-0.1296-0.4565 ( 3706 PWs) bands (ev): -7.9583 -7.9583 -6.1687 -6.1687 -4.3887 -4.3887 -3.6142 -3.6142 -3.4989 -3.4989 -0.8400 -0.8400 0.3010 0.3010 0.4800 0.4800 0.8396 0.8396 1.3309 1.3309 2.0457 2.0457 2.8247 2.8247 3.6261 3.6261 4.0154 4.0154 4.3034 4.3034 4.3071 4.3071 5.0201 5.0201 5.2226 5.2226 5.4158 5.4158 5.4980 5.4980 7.1526 7.1526 8.2667 8.2667 8.4831 8.4831 10.8253 10.8253 11.0273 11.0273 k = 0.3288-0.1333-0.4696 ( 3716 PWs) bands (ev): -7.9482 -7.9482 -6.1617 -6.1617 -4.4166 -4.4166 -3.6485 -3.6485 -3.5068 -3.5068 -0.8288 -0.8288 0.3500 0.3500 0.5217 0.5217 0.8065 0.8065 1.3693 1.3693 2.0610 2.0610 2.8356 2.8356 3.6288 3.6288 3.9913 3.9913 4.2288 4.2288 4.3130 4.3130 5.0815 5.0815 5.1441 5.1441 5.3883 5.3883 5.5212 5.5212 7.2215 7.2215 8.3610 8.3610 8.4878 8.4878 10.7766 10.7766 10.9200 10.9200 k = 0.3379-0.1370-0.4826 ( 3718 PWs) bands (ev): -7.9393 -7.9393 -6.1518 -6.1518 -4.4434 -4.4434 -3.6838 -3.6838 -3.5146 -3.5146 -0.8191 -0.8191 0.3998 0.3998 0.5663 0.5663 0.7772 0.7772 1.4046 1.4046 2.0794 2.0794 2.8409 2.8409 3.6242 3.6242 3.9581 3.9581 4.1574 4.1574 4.3220 4.3220 5.0646 5.0646 5.1386 5.1386 5.3663 5.3663 5.5533 5.5533 7.2885 7.2885 8.4613 8.4613 8.4987 8.4987 10.7295 10.7295 10.8157 10.8157 k = 0.3471-0.1408-0.4957 ( 3710 PWs) bands (ev): -7.9317 -7.9317 -6.1394 -6.1394 -4.4689 -4.4689 -3.7198 -3.7198 -3.5224 -3.5224 -0.8114 -0.8114 0.4504 0.4504 0.6134 0.6134 0.7526 0.7526 1.4367 1.4367 2.1003 2.1003 2.8400 2.8400 3.6123 3.6123 3.9085 3.9085 4.1030 4.1030 4.3309 4.3309 4.9849 4.9849 5.1833 5.1833 5.3563 5.3563 5.5935 5.5935 7.3516 7.3516 8.5155 8.5155 8.5671 8.5671 10.6844 10.6844 10.7152 10.7152 k = 0.3562-0.1445-0.5087 ( 3706 PWs) bands (ev): -7.9254 -7.9254 -6.1245 -6.1245 -4.4932 -4.4932 -3.7562 -3.7562 -3.5302 -3.5302 -0.8060 -0.8060 0.5019 0.5019 0.6626 0.6626 0.7335 0.7335 1.4654 1.4654 2.1233 2.1233 2.8326 2.8326 3.5941 3.5941 3.8395 3.8395 4.0700 4.0700 4.3399 4.3399 4.9052 4.9052 5.2049 5.2049 5.3688 5.3688 5.6411 5.6411 7.4093 7.4093 8.5397 8.5397 8.6760 8.6760 10.6181 10.6181 10.6429 10.6429 k = 0.3653-0.1482-0.5218 ( 3706 PWs) bands (ev): -7.9201 -7.9201 -6.1076 -6.1076 -4.5161 -4.5161 -3.7929 -3.7929 -3.5378 -3.5378 -0.8034 -0.8034 0.5546 0.5546 0.7134 0.7134 0.7205 0.7205 1.4909 1.4909 2.1475 2.1475 2.8187 2.8187 3.5708 3.5708 3.7575 3.7575 4.0534 4.0534 4.3494 4.3494 4.8255 4.8255 5.2027 5.2027 5.4037 5.4037 5.6953 5.6953 7.4603 7.4603 8.5703 8.5703 8.7877 8.7877 10.5269 10.5269 10.6038 10.6038 k = 0.3745-0.1519-0.5348 ( 3710 PWs) bands (ev): -7.9159 -7.9159 -6.0888 -6.0888 -4.5377 -4.5377 -3.8296 -3.8296 -3.5452 -3.5452 -0.8035 -0.8035 0.6082 0.6082 0.7136 0.7136 0.7654 0.7654 1.5132 1.5132 2.1719 2.1719 2.7985 2.7985 3.5443 3.5443 3.6696 3.6696 4.0468 4.0468 4.3592 4.3592 4.7460 4.7460 5.1883 5.1883 5.4491 5.4491 5.7547 5.7547 7.5040 7.5040 8.6070 8.6070 8.9006 8.9006 10.4411 10.4411 10.5686 10.5686 k = 0.3836-0.1556-0.5478 ( 3712 PWs) bands (ev): -7.9125 -7.9125 -6.0685 -6.0685 -4.5580 -4.5580 -3.8659 -3.8659 -3.5523 -3.5523 -0.8063 -0.8063 0.6627 0.6627 0.7131 0.7131 0.8181 0.8181 1.5327 1.5327 2.1956 2.1956 2.7721 2.7721 3.5165 3.5165 3.5799 3.5799 4.0468 4.0468 4.3694 4.3694 4.6666 4.6666 5.1699 5.1699 5.4969 5.4969 5.8180 5.8180 7.5404 7.5404 8.6486 8.6486 9.0134 9.0134 10.3618 10.3618 10.5379 10.5379 k = 0.3927-0.1593-0.5609 ( 3710 PWs) bands (ev): -7.9100 -7.9100 -6.0471 -6.0471 -4.5768 -4.5768 -3.9017 -3.9017 -3.5591 -3.5591 -0.8117 -0.8117 0.7163 0.7163 0.7203 0.7203 0.8712 0.8712 1.5497 1.5497 2.2171 2.2171 2.7402 2.7402 3.4875 3.4875 3.4931 3.4931 4.0513 4.0513 4.3798 4.3798 4.5875 4.5875 5.1506 5.1506 5.5436 5.5436 5.8839 5.8839 7.5699 7.5699 8.6937 8.6937 9.1244 9.1244 10.2902 10.2902 10.5122 10.5122 k = 0.6073 0.1775-0.3064 ( 3710 PWs) bands (ev): -7.9100 -7.9100 -6.0471 -6.0471 -4.5768 -4.5768 -3.9016 -3.9016 -3.5592 -3.5592 -0.8117 -0.8117 0.7163 0.7163 0.7203 0.7203 0.8712 0.8712 1.5496 1.5496 2.2171 2.2171 2.7402 2.7402 3.4876 3.4876 3.4932 3.4932 4.0512 4.0512 4.3798 4.3798 4.5875 4.5875 5.1506 5.1506 5.5436 5.5436 5.8840 5.8840 7.5699 7.5699 8.6936 8.6936 9.1244 9.1244 10.2902 10.2902 10.5122 10.5122 k = 0.5983 0.1908-0.3064 ( 3710 PWs) bands (ev): -7.9082 -7.9082 -6.0255 -6.0255 -4.5939 -4.5939 -3.9357 -3.9357 -3.5655 -3.5655 -0.8191 -0.8191 0.7290 0.7290 0.7727 0.7727 0.9232 0.9232 1.5641 1.5641 2.2349 2.2349 2.7042 2.7042 3.4050 3.4050 3.4675 3.4675 4.0589 4.0589 4.3900 4.3900 4.5104 4.5104 5.1321 5.1321 5.5869 5.5869 5.9496 5.9496 7.5927 7.5927 8.7393 8.7393 9.2292 9.2292 10.2292 10.2292 10.4921 10.4921 k = 0.5894 0.2040-0.3064 ( 3716 PWs) bands (ev): -7.9070 -7.9070 -6.0036 -6.0036 -4.6095 -4.6095 -3.9685 -3.9685 -3.5715 -3.5715 -0.8282 -0.8282 0.7442 0.7442 0.8271 0.8271 0.9748 0.9748 1.5766 1.5766 2.2484 2.2484 2.6642 2.6642 3.3227 3.3227 3.4499 3.4499 4.0687 4.0687 4.4001 4.4001 4.4337 4.4337 5.1147 5.1147 5.6270 5.6270 6.0149 6.0149 7.6102 7.6102 8.7848 8.7848 9.3274 9.3274 10.1794 10.1794 10.4776 10.4776 k = 0.5805 0.2173-0.3064 ( 3718 PWs) bands (ev): -7.9063 -7.9063 -5.9819 -5.9819 -4.6237 -4.6237 -3.9999 -3.9999 -3.5770 -3.5770 -0.8383 -0.8383 0.7631 0.7631 0.8808 0.8808 1.0256 1.0256 1.5876 1.5876 2.2567 2.2567 2.6211 2.6211 3.2444 3.2444 3.4395 3.4395 4.0799 4.0799 4.3573 4.3573 4.4100 4.4100 5.0985 5.0985 5.6638 5.6638 6.0788 6.0788 7.6236 7.6236 8.8286 8.8286 9.4151 9.4151 10.1441 10.1441 10.4686 10.4686 k = 0.5715 0.2306-0.3064 ( 3714 PWs) bands (ev): -7.9059 -7.9059 -5.9608 -5.9608 -4.6364 -4.6364 -4.0293 -4.0293 -3.5820 -3.5820 -0.8491 -0.8491 0.7848 0.7848 0.9332 0.9332 1.0753 1.0753 1.5972 1.5972 2.2594 2.2594 2.5756 2.5756 3.1710 3.1710 3.4373 3.4373 4.0918 4.0918 4.2817 4.2817 4.4193 4.4193 5.0839 5.0839 5.6968 5.6968 6.1399 6.1399 7.6334 7.6334 8.8693 8.8693 9.4878 9.4878 10.1274 10.1274 10.4650 10.4650 k = 0.5626 0.2439-0.3064 ( 3712 PWs) bands (ev): -7.9058 -7.9058 -5.9407 -5.9407 -4.6477 -4.6477 -4.0565 -4.0565 -3.5866 -3.5866 -0.8600 -0.8600 0.8081 0.8081 0.9832 0.9832 1.1234 1.1234 1.6057 1.6057 2.2567 2.2567 2.5290 2.5290 3.1034 3.1034 3.4442 3.4442 4.1037 4.1037 4.2069 4.2069 4.4279 4.4279 5.0709 5.0709 5.7261 5.7261 6.1972 6.1972 7.6405 7.6405 8.9057 8.9057 9.5408 9.5408 10.1329 10.1329 10.4666 10.4666 k = 0.5536 0.2571-0.3064 ( 3716 PWs) bands (ev): -7.9059 -7.9059 -5.9221 -5.9221 -4.6575 -4.6575 -4.0810 -4.0810 -3.5906 -3.5906 -0.8705 -0.8705 0.8318 0.8318 1.0298 1.0298 1.1692 1.1692 1.6131 1.6131 2.2493 2.2493 2.4825 2.4825 3.0426 3.0426 3.4603 3.4603 4.1152 4.1152 4.1332 4.1332 4.4357 4.4357 5.0595 5.0595 5.7515 5.7515 6.2494 6.2494 7.6455 7.6455 8.9373 8.9373 9.5728 9.5728 10.1610 10.1610 10.4724 10.4724 k = 0.5447 0.2704-0.3064 ( 3718 PWs) bands (ev): -7.9061 -7.9061 -5.9054 -5.9054 -4.6659 -4.6659 -4.1026 -4.1026 -3.5940 -3.5940 -0.8801 -0.8801 0.8549 0.8549 1.0719 1.0719 1.2121 1.2121 1.6197 1.6197 2.2385 2.2385 2.4377 2.4377 2.9893 2.9893 3.4853 3.4853 4.0609 4.0609 4.1257 4.1257 4.4425 4.4425 5.0499 5.0499 5.7730 5.7730 6.2956 6.2956 7.6489 7.6489 8.9636 8.9636 9.5871 9.5871 10.2074 10.2074 10.4814 10.4814 k = 0.5358 0.2837-0.3064 ( 3726 PWs) bands (ev): -7.9064 -7.9064 -5.8911 -5.8911 -4.6727 -4.6727 -4.1208 -4.1208 -3.5968 -3.5968 -0.8886 -0.8886 0.8759 0.8759 1.1083 1.1083 1.2508 1.2508 1.6253 1.6253 2.2260 2.2260 2.3964 2.3964 2.9443 2.9443 3.5183 3.5183 3.9903 3.9903 4.1348 4.1348 4.4483 4.4483 5.0419 5.0419 5.7906 5.7906 6.3348 6.3348 7.6512 7.6512 8.9846 8.9846 9.5899 9.5899 10.2641 10.2641 10.4922 10.4922 k = 0.5268 0.2970-0.3064 ( 3722 PWs) bands (ev): -7.9066 -7.9066 -5.8796 -5.8796 -4.6780 -4.6780 -4.1354 -4.1354 -3.5991 -3.5991 -0.8954 -0.8954 0.8938 0.8938 1.1378 1.1378 1.2839 1.2839 1.6299 1.6299 2.2137 2.2137 2.3608 2.3608 2.9085 2.9085 3.5580 3.5580 3.9221 3.9221 4.1423 4.1423 4.4529 4.4529 5.0357 5.0357 5.8042 5.8042 6.3662 6.3662 7.6526 7.6526 9.0005 9.0005 9.5871 9.5871 10.3231 10.3231 10.5032 10.5032 k = 0.5179 0.3102-0.3064 ( 3726 PWs) bands (ev): -7.9068 -7.9068 -5.8711 -5.8711 -4.6818 -4.6818 -4.1460 -4.1460 -3.6007 -3.6007 -0.9005 -0.9005 0.9074 0.9074 1.1595 1.1595 1.3095 1.3095 1.6333 1.6333 2.2033 2.2033 2.3330 2.3330 2.8823 2.8823 3.6029 3.6029 3.8575 3.8575 4.1478 4.1478 4.4562 4.4562 5.0313 5.0313 5.8140 5.8140 6.3892 6.3892 7.6534 7.6534 9.0116 9.0116 9.5827 9.5827 10.3765 10.3765 10.5130 10.5130 k = 0.5089 0.3235-0.3064 ( 3720 PWs) bands (ev): -7.9069 -7.9069 -5.8659 -5.8659 -4.6841 -4.6841 -4.1524 -4.1524 -3.6016 -3.6016 -0.9037 -0.9037 0.9159 0.9159 1.1729 1.1729 1.3259 1.3259 1.6355 1.6355 2.1964 2.1964 2.3153 2.3153 2.8664 2.8664 3.6487 3.6487 3.8000 3.8000 4.1512 4.1512 4.4582 4.4582 5.0287 5.0287 5.8199 5.8199 6.4031 6.4031 7.6539 7.6539 9.0181 9.0181 9.5791 9.5791 10.4153 10.4153 10.5200 10.5200 k = 0.5000 0.3368-0.3064 ( 3714 PWs) bands (ev): -7.9070 -7.9070 -5.8641 -5.8641 -4.6849 -4.6849 -4.1546 -4.1546 -3.6019 -3.6019 -0.9047 -0.9047 0.9189 0.9189 1.1774 1.1774 1.3315 1.3315 1.6362 1.6362 2.1940 2.1940 2.3092 2.3092 2.8611 2.8611 3.6759 3.6759 3.7690 3.7690 4.1523 4.1523 4.4589 4.4589 5.0278 5.0278 5.8218 5.8218 6.4078 6.4078 7.6540 7.6540 9.0202 9.0202 9.5778 9.5778 10.4299 10.4299 10.5228 10.5228 k = 0.5000 0.3368-0.3064 ( 3714 PWs) bands (ev): -7.9070 -7.9070 -5.8641 -5.8641 -4.6849 -4.6849 -4.1546 -4.1546 -3.6019 -3.6019 -0.9047 -0.9047 0.9189 0.9189 1.1774 1.1774 1.3315 1.3315 1.6362 1.6362 2.1940 2.1940 2.3092 2.3092 2.8611 2.8611 3.6759 3.6759 3.7690 3.7690 4.1523 4.1523 4.4589 4.4589 5.0278 5.0278 5.8218 5.8218 6.4078 6.4078 7.6540 7.6540 9.0202 9.0202 9.5778 9.5778 10.4299 10.4299 10.5228 10.5228 k = 0.5060 0.3408-0.2923 ( 3716 PWs) bands (ev): -7.9067 -7.9067 -5.8651 -5.8651 -4.6840 -4.6840 -4.1540 -4.1540 -3.6031 -3.6031 -0.9005 -0.9005 0.9155 0.9155 1.1702 1.1702 1.3251 1.3251 1.6306 1.6306 2.2077 2.2077 2.3115 2.3115 2.8608 2.8608 3.6786 3.6786 3.7700 3.7700 4.1562 4.1562 4.4593 4.4593 5.0295 5.0295 5.8211 5.8211 6.4079 6.4079 7.6505 7.6505 9.0198 9.0198 9.5765 9.5765 10.4281 10.4281 10.4901 10.4901 k = 0.5119 0.3448-0.2782 ( 3716 PWs) bands (ev): -7.9057 -7.9057 -5.8680 -5.8680 -4.6815 -4.6815 -4.1521 -4.1521 -3.6067 -3.6067 -0.8878 -0.8878 0.9055 0.9055 1.1478 1.1478 1.3089 1.3089 1.6141 1.6141 2.2467 2.2467 2.3177 2.3177 2.8601 2.8601 3.6867 3.6867 3.7732 3.7732 4.1678 4.1678 4.4604 4.4604 5.0347 5.0347 5.8190 5.8190 6.4082 6.4082 7.6400 7.6400 9.0185 9.0185 9.5721 9.5721 10.4097 10.4097 10.4397 10.4397 k = 0.5179 0.3488-0.2640 ( 3716 PWs) bands (ev): -7.9041 -7.9041 -5.8728 -5.8728 -4.6773 -4.6773 -4.1491 -4.1491 -3.6124 -3.6124 -0.8668 -0.8668 0.8892 0.8892 1.1087 1.1087 1.2890 1.2890 1.5879 1.5879 2.3042 2.3042 2.3286 2.3286 2.8596 2.8596 3.7002 3.7002 3.7785 3.7785 4.1866 4.1866 4.4621 4.4621 5.0433 5.0433 5.8156 5.8156 6.4087 6.4087 7.6229 7.6229 9.0162 9.0162 9.5634 9.5634 10.3462 10.3462 10.4291 10.4291 k = 0.5238 0.3528-0.2499 ( 3718 PWs) bands (ev): -7.9019 -7.9019 -5.8795 -5.8795 -4.6715 -4.6715 -4.1449 -4.1449 -3.6202 -3.6202 -0.8379 -0.8379 0.8670 0.8670 1.0542 1.0542 1.2693 1.2693 1.5535 1.5535 2.3316 2.3316 2.3854 2.3854 2.8599 2.8599 3.7189 3.7189 3.7859 3.7859 4.2118 4.2118 4.4646 4.4646 5.0553 5.0553 5.8109 5.8109 6.4093 6.4093 7.5996 7.5996 9.0129 9.0129 9.5485 9.5485 10.2820 10.2820 10.4236 10.4236 k = 0.5298 0.3568-0.2357 ( 3718 PWs) bands (ev): -7.8992 -7.8992 -5.8880 -5.8880 -4.6640 -4.6640 -4.1395 -4.1395 -3.6297 -3.6297 -0.8014 -0.8014 0.8395 0.8395 0.9881 0.9881 1.2504 1.2504 1.5125 1.5125 2.3388 2.3388 2.4717 2.4717 2.8620 2.8620 3.7427 3.7427 3.7953 3.7953 4.2424 4.2424 4.4678 4.4678 5.0706 5.0706 5.8051 5.8051 6.4100 6.4100 7.5707 7.5707 9.0084 9.0084 9.5250 9.5250 10.2277 10.2277 10.4175 10.4175 k = 0.5358 0.3609-0.2216 ( 3719 PWs) bands (ev): -7.8959 -7.8959 -5.8981 -5.8981 -4.6550 -4.6550 -4.1329 -4.1329 -3.6406 -3.6406 -0.7579 -0.7579 0.8074 0.8074 0.9145 0.9145 1.2314 1.2314 1.4663 1.4663 2.3417 2.3417 2.5668 2.5668 2.8668 2.8668 3.7712 3.7712 3.8069 3.8069 4.2773 4.2773 4.4717 4.4717 5.0892 5.0892 5.7983 5.7983 6.4107 6.4107 7.5370 7.5370 9.0025 9.0025 9.4909 9.4909 10.1873 10.1873 10.4102 10.4102 k = 0.5417 0.3649-0.2075 ( 3718 PWs) bands (ev): -7.8921 -7.8921 -5.9099 -5.9099 -4.6443 -4.6443 -4.1252 -4.1252 -3.6526 -3.6526 -0.7079 -0.7079 0.7714 0.7714 0.8363 0.8363 1.2117 1.2117 1.4161 1.4161 2.3394 2.3394 2.6680 2.6680 2.8747 2.8747 3.8038 3.8038 3.8204 3.8204 4.3154 4.3154 4.4763 4.4763 5.1110 5.1110 5.7907 5.7907 6.4114 6.4114 7.4996 7.4996 8.9950 8.9950 9.4449 9.4449 10.1624 10.1624 10.4018 10.4018 k = 0.5477 0.3689-0.1933 ( 3719 PWs) bands (ev): -7.8879 -7.8879 -5.9231 -5.9231 -4.6322 -4.6322 -4.1163 -4.1163 -3.6654 -3.6654 -0.6522 -0.6522 0.7324 0.7324 0.7557 0.7557 1.1906 1.1906 1.3628 1.3628 2.3315 2.3315 2.7735 2.7735 2.8859 2.8859 3.8358 3.8358 3.8400 3.8400 4.3555 4.3555 4.4816 4.4816 5.1357 5.1357 5.7825 5.7825 6.4120 6.4120 7.4596 7.4596 8.9856 8.9856 9.3877 9.3877 10.1529 10.1529 10.3923 10.3923 k = 0.5536 0.3729-0.1792 ( 3723 PWs) bands (ev): -7.8833 -7.8833 -5.9376 -5.9376 -4.6185 -4.6185 -4.1064 -4.1064 -3.6786 -3.6786 -0.5914 -0.5914 0.6738 0.6738 0.6916 0.6916 1.1679 1.1679 1.3071 1.3071 2.3182 2.3182 2.8810 2.8810 2.9014 2.9014 3.8535 3.8535 3.8785 3.8785 4.3964 4.3964 4.4875 4.4875 5.1634 5.1634 5.7741 5.7741 6.4123 6.4123 7.4183 7.4183 8.9740 8.9740 9.3209 9.3209 10.1575 10.1575 10.3816 10.3816 k = 0.5596 0.3769-0.1651 ( 3719 PWs) bands (ev): -7.8785 -7.8785 -5.9532 -5.9532 -4.6035 -4.6035 -4.0954 -4.0954 -3.6919 -3.6919 -0.5265 -0.5265 0.5920 0.5920 0.6493 0.6493 1.1436 1.1436 1.2497 1.2497 2.2998 2.2998 2.9163 2.9163 2.9941 2.9941 3.8732 3.8732 3.9185 3.9185 4.4372 4.4372 4.4941 4.4941 5.1935 5.1935 5.7658 5.7658 6.4123 6.4123 7.3770 7.3770 8.9596 8.9596 9.2469 9.2469 10.1737 10.1737 10.3701 10.3701 k = 0.5656 0.3809-0.1509 ( 3713 PWs) bands (ev): -7.8735 -7.8735 -5.9699 -5.9699 -4.5870 -4.5870 -4.0835 -4.0835 -3.7050 -3.7050 -0.4584 -0.4584 0.5108 0.5108 0.6072 0.6072 1.1177 1.1177 1.1910 1.1910 2.2772 2.2772 2.9354 2.9354 3.1066 3.1066 3.8948 3.8948 3.9586 3.9586 4.4768 4.4768 4.5014 4.5014 5.2258 5.2258 5.7581 5.7581 6.4118 6.4118 7.3374 7.3374 8.9423 8.9423 9.1681 9.1681 10.1994 10.1994 10.3580 10.3580 k = 0.5715 0.3849-0.1368 ( 3710 PWs) bands (ev): -7.8684 -7.8684 -5.9872 -5.9872 -4.5692 -4.5692 -4.0706 -4.0706 -3.7176 -3.7176 -0.3886 -0.3886 0.4307 0.4307 0.5662 0.5662 1.0901 1.0901 1.1315 1.1315 2.2512 2.2512 2.9558 2.9558 3.2202 3.2202 3.9186 3.9186 3.9974 3.9974 4.5088 4.5088 4.5151 4.5151 5.2596 5.2596 5.7517 5.7517 6.4105 6.4105 7.3009 7.3009 8.9214 8.9214 9.0863 9.0863 10.2326 10.2326 10.3454 10.3454 k = 0.5775 0.3890-0.1227 ( 3710 PWs) bands (ev): -7.8633 -7.8633 -6.0051 -6.0051 -4.5501 -4.5501 -4.0567 -4.0567 -3.7296 -3.7296 -0.3185 -0.3185 0.3521 0.3521 0.5280 0.5280 1.0609 1.0609 1.0715 1.0715 2.2228 2.2228 2.9771 2.9771 3.3339 3.3339 3.9447 3.9447 4.0332 4.0332 4.5177 4.5177 4.5503 4.5503 5.2939 5.2939 5.7475 5.7475 6.4084 6.4084 7.2691 7.2691 8.8965 8.8965 9.0031 9.0031 10.2718 10.2718 10.3329 10.3329 k = 0.5834 0.3930-0.1085 ( 3712 PWs) bands (ev): -7.8584 -7.8584 -6.0232 -6.0232 -4.5298 -4.5298 -4.0421 -4.0421 -3.7407 -3.7407 -0.2504 -0.2504 0.2753 0.2753 0.4945 0.4945 1.0114 1.0114 1.0304 1.0304 2.1926 2.1926 2.9991 2.9991 3.4471 3.4471 3.9734 3.9734 4.0642 4.0642 4.5269 4.5269 4.5831 4.5831 5.3275 5.3275 5.7467 5.7467 6.4052 6.4052 7.2437 7.2437 8.8674 8.8674 8.9197 8.9197 10.3129 10.3129 10.3233 10.3233 k = 0.5894 0.3970-0.0944 ( 3709 PWs) bands (ev): -7.8538 -7.8538 -6.0414 -6.0414 -4.5083 -4.5083 -4.0266 -4.0266 -3.7508 -3.7508 -0.1873 -0.1873 0.2006 0.2006 0.4684 0.4684 0.9514 0.9514 0.9984 0.9984 2.1614 2.1614 3.0214 3.0214 3.5587 3.5587 4.0051 4.0051 4.0887 4.0887 4.5368 4.5368 4.6131 4.6131 5.3589 5.3589 5.7508 5.7508 6.4005 6.4005 7.2259 7.2259 8.8319 8.8319 8.8387 8.8387 10.3077 10.3077 10.3643 10.3643 k = 0.5954 0.4010-0.0802 ( 3706 PWs) bands (ev): -7.8496 -7.8496 -6.0593 -6.0593 -4.4858 -4.4858 -4.0105 -4.0105 -3.7598 -3.7598 -0.1330 -0.1330 0.1283 0.1283 0.4533 0.4533 0.8919 0.8919 0.9653 0.9653 2.1302 2.1302 3.0438 3.0438 3.6672 3.6672 4.0407 4.0407 4.1050 4.1050 4.5473 4.5473 4.6403 4.6403 5.3867 5.3867 5.7613 5.7613 6.3943 6.3943 7.2169 7.2169 8.7554 8.7554 8.7955 8.7955 10.2968 10.2968 10.4143 10.4143 k = 0.6013 0.4050-0.0661 ( 3706 PWs) bands (ev): -7.8459 -7.8459 -6.0767 -6.0767 -4.4621 -4.4621 -3.9937 -3.9937 -3.7676 -3.7676 -0.0918 -0.0918 0.0584 0.0584 0.4529 0.4529 0.8330 0.8330 0.9310 0.9310 2.0995 2.0995 3.0661 3.0661 3.7707 3.7707 4.0816 4.0816 4.1118 4.1118 4.5587 4.5587 4.6647 4.6647 5.4098 5.4098 5.7791 5.7791 6.3861 6.3861 7.2177 7.2177 8.6767 8.6767 8.7520 8.7520 10.2869 10.2869 10.4661 10.4661 k = 0.6073 0.4090-0.0520 ( 3704 PWs) bands (ev): -7.8429 -7.8429 -6.0933 -6.0933 -4.4375 -4.4375 -3.9764 -3.9764 -3.7742 -3.7742 -0.0671 -0.0671 -0.0087 -0.0087 0.4699 0.4699 0.7752 0.7752 0.8958 0.8958 2.0702 2.0702 3.0882 3.0882 3.8661 3.8661 4.1075 4.1075 4.1307 4.1307 4.5710 4.5710 4.6862 4.6862 5.4281 5.4281 5.8045 5.8045 6.3757 6.3757 7.2289 7.2289 8.6008 8.6008 8.7036 8.7036 10.2783 10.2783 10.5186 10.5186 k = 0.6073 0.4090-0.0520 ( 3704 PWs) bands (ev): -7.8429 -7.8429 -6.0933 -6.0933 -4.4375 -4.4375 -3.9764 -3.9764 -3.7742 -3.7742 -0.0671 -0.0671 -0.0087 -0.0087 0.4699 0.4699 0.7752 0.7752 0.8958 0.8958 2.0702 2.0702 3.0882 3.0882 3.8661 3.8661 4.1075 4.1075 4.1307 4.1307 4.5710 4.5710 4.6862 4.6862 5.4281 5.4281 5.8045 5.8045 6.3757 6.3757 7.2289 7.2289 8.6008 8.6008 8.7036 8.7036 10.2783 10.2783 10.5186 10.5186 k = 0.6022 0.4056-0.0374 ( 3700 PWs) bands (ev): -7.8386 -7.8386 -6.1062 -6.1062 -4.4131 -4.4131 -3.9676 -3.9676 -3.7792 -3.7792 -0.0741 -0.0741 -0.0646 -0.0646 0.4693 0.4693 0.6992 0.6992 0.9017 0.9017 2.0685 2.0685 3.1431 3.1431 3.8870 3.8870 4.0945 4.0945 4.1631 4.1631 4.6178 4.6178 4.7019 4.7019 5.4732 5.4732 5.8476 5.8476 6.3755 6.3755 7.2423 7.2423 8.5684 8.5684 8.6903 8.6903 10.1997 10.1997 10.5211 10.5211 k = 0.5971 0.4021-0.0228 ( 3702 PWs) bands (ev): -7.8349 -7.8349 -6.1194 -6.1194 -4.3851 -4.3851 -3.9584 -3.9584 -3.7835 -3.7835 -0.1208 -0.1208 -0.0905 -0.0905 0.4720 0.4720 0.6259 0.6259 0.9083 0.9083 2.0701 2.0701 3.1966 3.1966 3.8856 3.8856 4.0762 4.0762 4.2172 4.2172 4.6644 4.6644 4.7213 4.7213 5.5180 5.5180 5.8901 5.8901 6.3744 6.3744 7.2628 7.2628 8.5385 8.5385 8.6731 8.6731 10.1182 10.1182 10.5264 10.5264 k = 0.5920 0.3987-0.0082 ( 3698 PWs) bands (ev): -7.8318 -7.8318 -6.1329 -6.1329 -4.3540 -4.3540 -3.9489 -3.9489 -3.7870 -3.7870 -0.1759 -0.1759 -0.1155 -0.1155 0.4575 0.4575 0.5753 0.5753 0.9154 0.9154 2.0752 2.0752 3.2473 3.2473 3.8715 3.8715 4.0536 4.0536 4.2833 4.2833 4.7104 4.7104 4.7440 4.7440 5.5623 5.5623 5.9318 5.9318 6.3721 6.3721 7.2904 7.2904 8.5110 8.5110 8.6524 8.6524 10.0344 10.0344 10.5342 10.5342 k = 0.5868 0.3953 0.0064 ( 3692 PWs) bands (ev): -7.8291 -7.8291 -6.1465 -6.1465 -4.3201 -4.3201 -3.9390 -3.9390 -3.7898 -3.7898 -0.2300 -0.2300 -0.1469 -0.1469 0.3996 0.3996 0.5728 0.5728 0.9229 0.9229 2.0835 2.0835 3.2939 3.2939 3.8513 3.8513 4.0277 4.0277 4.3547 4.3547 4.7555 4.7555 4.7697 4.7697 5.6063 5.6063 5.9723 5.9723 6.3688 6.3688 7.3250 7.3250 8.4860 8.4860 8.6286 8.6286 9.9489 9.9489 10.5444 10.5444 k = 0.5817 0.3918 0.0210 ( 3696 PWs) bands (ev): -7.8269 -7.8269 -6.1601 -6.1601 -4.2837 -4.2837 -3.9290 -3.9290 -3.7919 -3.7919 -0.2826 -0.2826 -0.1828 -0.1828 0.3198 0.3198 0.5963 0.5963 0.9306 0.9306 2.0947 2.0947 3.3355 3.3355 3.8284 3.8284 3.9992 3.9992 4.4278 4.4278 4.7962 4.7962 4.8012 4.8012 5.6500 5.6500 6.0111 6.0111 6.3643 6.3643 7.3664 7.3664 8.4635 8.4635 8.6020 8.6020 9.8620 9.8620 10.5565 10.5565 k = 0.5766 0.3884 0.0356 ( 3700 PWs) bands (ev): -7.8251 -7.8251 -6.1736 -6.1736 -4.2453 -4.2453 -3.9188 -3.9188 -3.7935 -3.7935 -0.3335 -0.3335 -0.2217 -0.2217 0.2348 0.2348 0.6285 0.6285 0.9383 0.9383 2.1088 2.1088 3.3711 3.3711 3.8044 3.8044 3.9687 3.9687 4.5007 4.5007 4.8278 4.8278 4.8432 4.8432 5.6935 5.6935 6.0479 6.0479 6.3586 6.3586 7.4142 7.4142 8.4435 8.4435 8.5727 8.5727 9.7745 9.7745 10.5703 10.5703 k = 0.5715 0.3849 0.0502 ( 3710 PWs) bands (ev): -7.8237 -7.8237 -6.1868 -6.1868 -4.2054 -4.2054 -3.9086 -3.9086 -3.7945 -3.7945 -0.3824 -0.3824 -0.2625 -0.2625 0.1494 0.1494 0.6643 0.6643 0.9461 0.9461 2.1253 2.1253 3.4004 3.4004 3.7804 3.7804 3.9367 3.9367 4.5723 4.5723 4.8611 4.8611 4.8846 4.8846 5.7368 5.7368 6.0824 6.0824 6.3518 6.3518 7.4678 7.4678 8.4258 8.4258 8.5411 8.5411 9.6866 9.6866 10.5854 10.5854 k = 0.5664 0.3815 0.0648 ( 3714 PWs) bands (ev): -7.8226 -7.8226 -6.1996 -6.1996 -4.1645 -4.1645 -3.8985 -3.8985 -3.7950 -3.7950 -0.4291 -0.4291 -0.3045 -0.3045 0.0658 0.0658 0.7018 0.7018 0.9537 0.9537 2.1439 2.1439 3.4232 3.4232 3.7568 3.7568 3.9035 3.9035 4.6418 4.6418 4.8967 4.8967 4.9245 4.9245 5.7799 5.7799 6.1143 6.1143 6.3439 6.3439 7.5266 7.5266 8.4105 8.4105 8.5073 8.5073 9.5991 9.5991 10.6015 10.6015 k = 0.5613 0.3781 0.0794 ( 3712 PWs) bands (ev): -7.8217 -7.8217 -6.2119 -6.2119 -4.1229 -4.1229 -3.8886 -3.8886 -3.7950 -3.7950 -0.4734 -0.4734 -0.3474 -0.3474 -0.0144 -0.0144 0.7396 0.7396 0.9612 0.9612 2.1644 2.1644 3.4397 3.4397 3.7341 3.7341 3.8695 3.8695 4.7084 4.7084 4.9344 4.9344 4.9628 4.9628 5.8228 5.8228 6.1435 6.1435 6.3349 6.3349 7.5899 7.5899 8.3973 8.3973 8.4717 8.4717 9.5122 9.5122 10.6180 10.6180 k = 0.5562 0.3746 0.0939 ( 3715 PWs) bands (ev): -7.8211 -7.8211 -6.2236 -6.2236 -4.0814 -4.0814 -3.8790 -3.8790 -3.7946 -3.7946 -0.5149 -0.5149 -0.3908 -0.3908 -0.0899 -0.0899 0.7769 0.7769 0.9684 0.9684 2.1864 2.1864 3.4504 3.4504 3.7124 3.7124 3.8351 3.8351 4.7715 4.7715 4.9737 4.9737 4.9997 4.9997 5.8655 5.8655 6.1699 6.1699 6.3250 6.3250 7.6569 7.6569 8.3862 8.3862 8.4345 8.4345 9.4266 9.4266 10.6347 10.6347 k = 0.5511 0.3712 0.1085 ( 3717 PWs) bands (ev): -7.8207 -7.8207 -6.2346 -6.2346 -4.0405 -4.0405 -3.8697 -3.8697 -3.7937 -3.7937 -0.5536 -0.5536 -0.4348 -0.4348 -0.1593 -0.1593 0.8130 0.8130 0.9752 0.9752 2.2095 2.2095 3.4558 3.4558 3.6921 3.6921 3.8007 3.8007 4.8303 4.8303 5.0137 5.0137 5.0351 5.0351 5.9077 5.9077 6.1932 6.1932 6.3143 6.3143 7.7268 7.7268 8.3770 8.3770 8.3962 8.3962 9.3425 9.3425 10.6509 10.6509 k = 0.5460 0.3677 0.1231 ( 3716 PWs) bands (ev): -7.8204 -7.8204 -6.2448 -6.2448 -4.0008 -4.0008 -3.8610 -3.8610 -3.7925 -3.7925 -0.5892 -0.5892 -0.4793 -0.4793 -0.2217 -0.2217 0.8473 0.8473 0.9816 0.9816 2.2333 2.2333 3.4569 3.4569 3.6733 3.6733 3.7668 3.7668 4.8842 4.8842 5.0537 5.0537 5.0692 5.0692 5.9494 5.9494 6.2134 6.2134 6.3031 6.3031 7.7987 7.7987 8.3569 8.3569 8.3699 8.3699 9.2603 9.2603 10.6664 10.6664 k = 0.5409 0.3643 0.1377 ( 3720 PWs) bands (ev): -7.8202 -7.8202 -6.2541 -6.2541 -3.9632 -3.9632 -3.8528 -3.8528 -3.7909 -3.7909 -0.6215 -0.6215 -0.5239 -0.5239 -0.2761 -0.2761 0.8793 0.8793 0.9875 0.9875 2.2572 2.2572 3.4544 3.4544 3.6561 3.6561 3.7340 3.7340 4.9324 4.9324 5.0926 5.0926 5.1023 5.1023 5.9902 5.9902 6.2302 6.2302 6.2918 6.2918 7.8717 7.8717 8.3183 8.3183 8.3639 8.3639 9.1803 9.1803 10.6807 10.6807 k = 0.5358 0.3609 0.1523 ( 3724 PWs) bands (ev): -7.8202 -7.8202 -6.2625 -6.2625 -3.9284 -3.9284 -3.8454 -3.8454 -3.7888 -3.7888 -0.6505 -0.6505 -0.5678 -0.5678 -0.3225 -0.3225 0.9086 0.9086 0.9929 0.9929 2.2808 2.2808 3.4491 3.4491 3.6406 3.6406 3.7030 3.7030 4.9743 4.9743 5.1293 5.1293 5.1345 5.1345 6.0298 6.0298 6.2432 6.2432 6.2812 6.2812 7.9446 7.9446 8.2808 8.2808 8.3593 8.3593 9.1027 9.1027 10.6935 10.6935 k = 0.5307 0.3574 0.1669 ( 3729 PWs) bands (ev): -7.8202 -7.8202 -6.2699 -6.2699 -3.8972 -3.8972 -3.8387 -3.8387 -3.7861 -3.7861 -0.6759 -0.6759 -0.6099 -0.6099 -0.3610 -0.3610 0.9349 0.9349 0.9977 0.9977 2.3035 2.3035 3.4420 3.4420 3.6270 3.6270 3.6744 3.6744 5.0095 5.0095 5.1625 5.1625 5.1657 5.1657 6.0678 6.0678 6.2503 6.2503 6.2734 6.2734 8.0160 8.0160 8.2462 8.2462 8.3559 8.3559 9.0278 9.0278 10.7046 10.7046 k = 0.5255 0.3540 0.1815 ( 3735 PWs) bands (ev): -7.8202 -7.8202 -6.2762 -6.2762 -3.8706 -3.8706 -3.8329 -3.8329 -3.7825 -3.7825 -0.6977 -0.6977 -0.6485 -0.6485 -0.3922 -0.3922 0.9576 0.9576 1.0018 1.0018 2.3244 2.3244 3.4337 3.4337 3.6153 3.6153 3.6491 3.6491 5.0383 5.0383 5.1918 5.1918 5.1950 5.1950 6.1035 6.1035 6.2486 6.2486 6.2719 6.2719 8.0821 8.0821 8.2181 8.2181 8.3534 8.3534 8.9560 8.9560 10.7138 10.7138 k = 0.5204 0.3505 0.1961 ( 3735 PWs) bands (ev): -7.8202 -7.8202 -6.2815 -6.2815 -3.8496 -3.8496 -3.8280 -3.8280 -3.7777 -3.7777 -0.7157 -0.7157 -0.6823 -0.6823 -0.4169 -0.4169 0.9767 0.9767 1.0053 1.0053 2.3430 2.3430 3.4252 3.4252 3.6057 3.6057 3.6277 3.6277 5.0608 5.0608 5.2173 5.2173 5.2205 5.2205 6.1360 6.1360 6.2421 6.2421 6.2731 6.2731 8.1282 8.1282 8.2111 8.2111 8.3517 8.3517 8.8880 8.8880 10.7213 10.7213 k = 0.5153 0.3471 0.2107 ( 3731 PWs) bands (ev): -7.8203 -7.8203 -6.2856 -6.2856 -3.8347 -3.8347 -3.8242 -3.8242 -3.7718 -3.7718 -0.7299 -0.7299 -0.7099 -0.7099 -0.4355 -0.4355 0.9918 0.9918 1.0080 1.0080 2.3585 2.3585 3.4173 3.4173 3.5981 3.5981 3.6106 3.6106 5.0778 5.0778 5.2385 5.2385 5.2410 5.2410 6.1643 6.1643 6.2363 6.2363 6.2724 6.2724 8.1313 8.1313 8.2474 8.2474 8.3506 8.3506 8.8253 8.8253 10.7268 10.7268 k = 0.5102 0.3437 0.2253 ( 3731 PWs) bands (ev): -7.8203 -7.8203 -6.2885 -6.2885 -3.8254 -3.8254 -3.8214 -3.8214 -3.7659 -3.7659 -0.7404 -0.7404 -0.7299 -0.7299 -0.4485 -0.4485 1.0027 1.0027 1.0100 1.0100 2.3701 2.3701 3.4109 3.4109 3.5927 3.5927 3.5983 3.5983 5.0895 5.0895 5.2544 5.2544 5.2560 5.2560 6.1861 6.1861 6.2342 6.2342 6.2685 6.2685 8.1192 8.1192 8.2964 8.2964 8.3499 8.3499 8.7711 8.7711 10.7307 10.7307 k = 0.5051 0.3402 0.2399 ( 3722 PWs) bands (ev): -7.8204 -7.8204 -6.2903 -6.2903 -3.8206 -3.8206 -3.8197 -3.8197 -3.7614 -3.7614 -0.7476 -0.7476 -0.7414 -0.7414 -0.4562 -0.4562 1.0093 1.0093 1.0112 1.0112 2.3774 2.3774 3.4067 3.4067 3.5894 3.5894 3.5908 3.5908 5.0964 5.0964 5.2642 5.2642 5.2652 5.2652 6.1985 6.1985 6.2386 6.2386 6.2614 6.2614 8.1097 8.1097 8.3346 8.3346 8.3495 8.3495 8.7319 8.7319 10.7330 10.7330 k = 0.5000 0.3368 0.2545 ( 3730 PWs) bands (ev): -7.8204 -7.8204 -6.2909 -6.2909 -3.8192 -3.8192 -3.8190 -3.8190 -3.7597 -3.7597 -0.7505 -0.7505 -0.7448 -0.7448 -0.4588 -0.4588 1.0113 1.0113 1.0117 1.0117 2.3798 2.3798 3.4052 3.4052 3.5881 3.5881 3.5885 3.5885 5.0987 5.0987 5.2675 5.2675 5.2683 5.2683 6.2017 6.2017 6.2450 6.2450 6.2549 6.2549 8.1063 8.1063 8.3492 8.3492 8.3495 8.3495 8.7170 8.7170 10.7338 10.7338 k = 0.5000-0.2028-0.1532 ( 3698 PWs) bands (ev): -8.0335 -8.0335 -6.3476 -6.3476 -3.6837 -3.6837 -3.4897 -3.4897 -3.2358 -3.2358 -1.1103 -1.1103 -0.9642 -0.9642 0.2944 0.2944 0.7334 0.7334 1.7057 1.7057 2.3920 2.3920 2.9937 2.9937 3.2381 3.2381 3.6910 3.6910 4.4211 4.4211 4.6293 4.6293 4.7497 4.7497 5.5366 5.5366 5.6370 5.6370 6.3981 6.3981 6.7481 6.7481 7.6122 7.6122 8.5351 8.5351 9.4569 9.4569 11.0437 11.0437 k = 0.5074-0.1912-0.1444 ( 3700 PWs) bands (ev): -8.0331 -8.0331 -6.3470 -6.3470 -3.6846 -3.6846 -3.4910 -3.4910 -3.2398 -3.2398 -1.1075 -1.1075 -0.9591 -0.9591 0.2952 0.2952 0.7323 0.7323 1.7020 1.7020 2.3887 2.3887 2.9995 2.9995 3.2408 3.2408 3.6923 3.6923 4.4034 4.4034 4.6442 4.6442 4.7475 4.7475 5.5367 5.5367 5.6393 5.6393 6.3925 6.3925 6.7541 6.7541 7.6150 7.6150 8.5308 8.5308 9.4613 9.4613 11.0446 11.0446 k = 0.5148-0.1796-0.1357 ( 3697 PWs) bands (ev): -8.0319 -8.0319 -6.3453 -6.3453 -3.6870 -3.6870 -3.4951 -3.4951 -3.2518 -3.2518 -1.0990 -1.0990 -0.9441 -0.9441 0.2975 0.2975 0.7293 0.7293 1.6913 1.6913 2.3788 2.3788 3.0167 3.0167 3.2488 3.2488 3.6962 3.6962 4.3607 4.3607 4.6787 4.6787 4.7413 4.7413 5.5369 5.5369 5.6460 5.6460 6.3759 6.3759 6.7718 6.7718 7.6231 7.6231 8.5178 8.5178 9.4741 9.4741 11.0474 11.0474 k = 0.5222-0.1679-0.1269 ( 3701 PWs) bands (ev): -8.0299 -8.0299 -6.3424 -6.3424 -3.6912 -3.6912 -3.5017 -3.5017 -3.2713 -3.2713 -1.0850 -1.0850 -0.9196 -0.9196 0.3014 0.3014 0.7242 0.7242 1.6742 1.6742 2.3630 2.3630 3.0440 3.0440 3.2621 3.2621 3.7020 3.7020 4.3066 4.3066 4.7200 4.7200 4.7311 4.7311 5.5374 5.5374 5.6569 5.6569 6.3487 6.3487 6.8008 6.8008 7.6362 7.6362 8.4968 8.4968 9.4950 9.4950 11.0522 11.0522 k = 0.5296-0.1563-0.1181 ( 3707 PWs) bands (ev): -8.0271 -8.0271 -6.3385 -6.3385 -3.6971 -3.6971 -3.5108 -3.5108 -3.2976 -3.2976 -1.0657 -1.0657 -0.8861 -0.8861 0.3065 0.3065 0.7173 0.7173 1.6516 1.6516 2.3423 2.3423 3.0796 3.0796 3.2805 3.2805 3.7089 3.7089 4.2488 4.2488 4.7171 4.7171 4.7624 4.7624 5.5380 5.5380 5.6715 5.6715 6.3118 6.3118 6.8404 6.8404 7.6538 7.6538 8.4684 8.4684 9.5233 9.5233 11.0590 11.0590 k = 0.5370-0.1447-0.1093 ( 3704 PWs) bands (ev): -8.0236 -8.0236 -6.3334 -6.3334 -3.7050 -3.7050 -3.5223 -3.5223 -3.3296 -3.3296 -1.0411 -1.0411 -0.8445 -0.8445 0.3126 0.3126 0.7087 0.7087 1.6246 1.6246 2.3175 2.3175 3.1211 3.1211 3.3038 3.3038 3.7156 3.7156 4.1919 4.1919 4.7001 4.7001 4.8032 4.8032 5.5389 5.5389 5.6895 5.6895 6.2661 6.2661 6.8895 6.8895 7.6751 7.6751 8.4334 8.4334 9.5583 9.5583 11.0678 11.0678 k = 0.5444-0.1331-0.1006 ( 3704 PWs) bands (ev): -8.0193 -8.0193 -6.3274 -6.3274 -3.7149 -3.7149 -3.5359 -3.5359 -3.3662 -3.3662 -1.0116 -1.0116 -0.7958 -0.7958 0.3194 0.3194 0.6987 0.6987 1.5940 1.5940 2.2898 2.2898 3.1659 3.1659 3.3319 3.3319 3.7205 3.7205 4.1403 4.1403 4.6803 4.6803 4.8416 4.8416 5.5402 5.5402 5.7099 5.7099 6.2128 6.2128 6.9471 6.9471 7.6996 7.6996 8.3926 8.3926 9.5992 9.5992 11.0787 11.0787 k = 0.5518-0.1215-0.0918 ( 3710 PWs) bands (ev): -8.0143 -8.0143 -6.3203 -6.3203 -3.7274 -3.7274 -3.5514 -3.5514 -3.4062 -3.4062 -0.9775 -0.9775 -0.7408 -0.7408 0.3267 0.3267 0.6874 0.6874 1.5610 1.5610 2.2601 2.2601 3.2103 3.2103 3.3644 3.3644 3.7221 3.7221 4.0986 4.0986 4.6581 4.6581 4.8773 4.8773 5.5422 5.5422 5.7318 5.7318 6.1532 6.1532 7.0121 7.0121 7.7266 7.7266 8.3467 8.3467 9.6456 9.6456 11.0917 11.0917 k = 0.5592-0.1099-0.0830 ( 3719 PWs) bands (ev): -8.0085 -8.0085 -6.3122 -6.3122 -3.7427 -3.7427 -3.5686 -3.5686 -3.4479 -3.4479 -0.9390 -0.9390 -0.6805 -0.6805 0.3340 0.3340 0.6752 0.6752 1.5262 1.5262 2.2295 2.2295 3.2494 3.2494 3.4012 3.4012 3.7203 3.7203 4.0709 4.0709 4.6340 4.6340 4.9099 4.9099 5.5448 5.5448 5.7535 5.7535 6.0894 6.0894 7.0832 7.0832 7.7556 7.7556 8.2965 8.2965 9.6970 9.6970 11.1067 11.1067 k = 0.5666-0.0983-0.0742 ( 3717 PWs) bands (ev): -8.0022 -8.0022 -6.3032 -6.3032 -3.7618 -3.7618 -3.5873 -3.5873 -3.4899 -3.4899 -0.8965 -0.8965 -0.6160 -0.6160 0.3410 0.3410 0.6623 0.6623 1.4902 1.4902 2.1990 2.1990 3.2768 3.2768 3.4418 3.4418 3.7187 3.7187 4.0600 4.0600 4.6083 4.6083 4.9393 4.9393 5.5485 5.5485 5.7713 5.7713 6.0253 6.0253 7.1592 7.1592 7.7864 7.7864 8.2425 8.2425 9.7530 9.7530 11.1234 11.1234 k = 0.5740-0.0867-0.0655 ( 3708 PWs) bands (ev): -7.9952 -7.9952 -6.2934 -6.2934 -3.7853 -3.7853 -3.6071 -3.6071 -3.5303 -3.5303 -0.8505 -0.8505 -0.5481 -0.5481 0.3474 0.3474 0.6490 0.6490 1.4533 1.4533 2.1695 2.1695 3.2857 3.2857 3.4860 3.4860 3.7241 3.7241 4.0654 4.0654 4.5815 4.5815 4.9653 4.9653 5.5534 5.5534 5.7761 5.7761 5.9705 5.9705 7.2391 7.2391 7.8184 7.8184 8.1854 8.1854 9.8134 9.8134 11.1415 11.1415 k = 0.5814-0.0750-0.0567 ( 3706 PWs) bands (ev): -7.9876 -7.9876 -6.2828 -6.2828 -3.8140 -3.8140 -3.6280 -3.6280 -3.5674 -3.5674 -0.8011 -0.8011 -0.4779 -0.4779 0.3530 0.3530 0.6357 0.6357 1.4156 1.4156 2.1420 2.1420 3.2726 3.2726 3.5335 3.5335 3.7415 3.7415 4.0851 4.0851 4.5537 4.5537 4.9878 4.9878 5.5598 5.5598 5.7500 5.7500 5.9428 5.9428 7.3216 7.3216 7.8515 7.8515 8.1258 8.1258 9.8781 9.8781 11.1602 11.1602 k = 0.5888-0.0634-0.0479 ( 3708 PWs) bands (ev): -7.9796 -7.9796 -6.2716 -6.2716 -3.8485 -3.8485 -3.6496 -3.6496 -3.6001 -3.6001 -0.7491 -0.7491 -0.4063 -0.4063 0.3577 0.3577 0.6227 0.6227 1.3771 1.3771 2.1172 2.1172 3.2404 3.2404 3.5839 3.5839 3.7701 3.7701 4.1174 4.1174 4.5252 4.5252 5.0066 5.0066 5.5677 5.5677 5.6889 5.6889 5.9468 5.9468 7.4056 7.4056 7.8856 7.8856 8.0646 8.0646 9.9470 9.9470 11.1785 11.1785 k = 0.5962-0.0518-0.0391 ( 3708 PWs) bands (ev): -7.9710 -7.9710 -6.2597 -6.2597 -3.8882 -3.8882 -3.6718 -3.6718 -3.6281 -3.6281 -0.6946 -0.6946 -0.3346 -0.3346 0.3617 0.3617 0.6105 0.6105 1.3377 1.3377 2.0956 2.0956 3.1951 3.1951 3.6369 3.6369 3.8051 3.8051 4.1607 4.1607 4.4962 4.4962 5.0216 5.0216 5.5774 5.5774 5.6081 5.6081 5.9672 5.9672 7.4898 7.4898 7.9204 7.9204 8.0028 8.0028 10.0199 10.0199 11.1948 11.1948 k = 0.6036-0.0402-0.0304 ( 3705 PWs) bands (ev): -7.9621 -7.9621 -6.2474 -6.2474 -3.9322 -3.9322 -3.6943 -3.6943 -3.6516 -3.6516 -0.6383 -0.6383 -0.2640 -0.2640 0.3654 0.3654 0.5994 0.5994 1.2973 1.2973 2.0777 2.0777 3.1432 3.1432 3.6919 3.6919 3.8417 3.8417 4.2139 4.2139 4.4669 4.4669 5.0328 5.0328 5.5178 5.5178 5.5888 5.5888 5.9942 5.9942 7.5722 7.5722 7.9422 7.9422 7.9563 7.9563 10.0969 10.0969 11.2066 11.2066 k = 0.6110-0.0286-0.0216 ( 3705 PWs) bands (ev): -7.9528 -7.9528 -6.2348 -6.2348 -3.9791 -3.9791 -3.7170 -3.7170 -3.6714 -3.6714 -0.5807 -0.5807 -0.1960 -0.1960 0.3696 0.3696 0.5898 0.5898 1.2555 1.2555 2.0634 2.0634 3.0893 3.0893 3.7488 3.7488 3.8767 3.8767 4.2756 4.2756 4.4375 4.4375 5.0403 5.0403 5.4220 5.4220 5.6019 5.6019 6.0240 6.0240 7.6476 7.6476 7.8882 7.8882 7.9925 7.9925 10.1777 10.1777 11.2110 11.2110 k = 0.6184-0.0170-0.0128 ( 3700 PWs) bands (ev): -7.9433 -7.9433 -6.2219 -6.2219 -4.0274 -4.0274 -3.7396 -3.7396 -3.6883 -3.6883 -0.5224 -0.5224 -0.1327 -0.1327 0.3756 0.3756 0.5824 0.5824 1.2125 1.2125 2.0522 2.0522 3.0370 3.0370 3.8070 3.8070 3.9090 3.9090 4.3436 4.3436 4.4081 4.4081 5.0445 5.0445 5.3227 5.3227 5.6164 5.6164 6.0548 6.0548 7.6975 7.6975 7.8593 7.8593 8.0297 8.0297 10.2623 10.2623 11.2042 11.2042 k = 0.6258-0.0054-0.0041 ( 3694 PWs) bands (ev): -7.9335 -7.9335 -6.2089 -6.2089 -4.0759 -4.0759 -3.7621 -3.7621 -3.7029 -3.7029 -0.4641 -0.4641 -0.0763 -0.0763 0.3851 0.3851 0.5776 0.5776 1.1683 1.1683 2.0436 2.0436 2.9892 2.9892 3.8660 3.8660 3.9382 3.9382 4.3787 4.3787 4.4160 4.4160 5.0460 5.0460 5.2209 5.2209 5.6320 5.6320 6.0858 6.0858 7.6876 7.6876 7.8899 7.8899 8.0676 8.0676 10.3503 10.3503 11.1828 11.1828 k = 0.6332 0.0063 0.0047 ( 3698 PWs) bands (ev): -7.9238 -7.9238 -6.1959 -6.1959 -4.1237 -4.1237 -3.7842 -3.7842 -3.7157 -3.7157 -0.4065 -0.4065 -0.0295 -0.0295 0.3999 0.3999 0.5760 0.5760 1.1230 1.1230 2.0364 2.0364 2.9483 2.9483 3.9253 3.9253 3.9646 3.9646 4.3500 4.3500 4.4894 4.4894 5.0460 5.0460 5.1174 5.1174 5.6483 5.6483 6.1167 6.1167 7.6412 7.6412 7.9570 7.9570 8.1064 8.1064 10.4415 10.4415 11.1457 11.1457 k = 0.6406 0.0179 0.0135 ( 3703 PWs) bands (ev): -7.9140 -7.9140 -6.1832 -6.1832 -4.1700 -4.1700 -3.8059 -3.8059 -3.7270 -3.7270 -0.3504 -0.3504 0.0055 0.0055 0.4214 0.4214 0.5783 0.5783 1.0772 1.0772 2.0297 2.0297 2.9160 2.9160 3.9839 3.9839 3.9884 3.9884 4.3220 4.3220 4.5610 4.5610 5.0129 5.0129 5.0465 5.0465 5.6649 5.6649 6.1468 6.1468 7.5867 7.5867 8.0327 8.0327 8.1460 8.1460 10.5352 10.5352 11.0943 11.0943 k = 0.6480 0.0295 0.0223 ( 3703 PWs) bands (ev): -7.9044 -7.9044 -6.1708 -6.1708 -4.2140 -4.2140 -3.8270 -3.8270 -3.7369 -3.7369 -0.2966 -0.2966 0.0281 0.0281 0.4493 0.4493 0.5853 0.5853 1.0314 1.0314 2.0227 2.0227 2.8940 2.8940 4.0100 4.0100 4.0404 4.0404 4.2959 4.2959 4.6269 4.6269 4.9082 4.9082 5.0504 5.0504 5.6815 5.6815 6.1762 6.1762 7.5317 7.5317 8.1097 8.1097 8.1866 8.1866 10.6305 10.6305 11.0319 11.0319 k = 0.6554 0.0411 0.0310 ( 3705 PWs) bands (ev): -7.8950 -7.8950 -6.1589 -6.1589 -4.2552 -4.2552 -3.8474 -3.8474 -3.7456 -3.7456 -0.2462 -0.2462 0.0391 0.0391 0.4814 0.4814 0.5975 0.5975 0.9865 0.9865 2.0153 2.0153 2.8830 2.8830 4.0296 4.0296 4.0913 4.0913 4.2743 4.2743 4.6817 4.6817 4.8040 4.8040 5.0620 5.0620 5.6975 5.6975 6.2044 6.2044 7.4789 7.4789 8.1858 8.1858 8.2282 8.2282 10.7249 10.7249 10.9635 10.9635 k = 0.6628 0.0527 0.0398 ( 3710 PWs) bands (ev): -7.8859 -7.8859 -6.1477 -6.1477 -4.2931 -4.2931 -3.8670 -3.8670 -3.7531 -3.7531 -0.1999 -0.1999 0.0407 0.0407 0.5136 0.5136 0.6156 0.6156 0.9436 0.9436 2.0078 2.0078 2.8831 2.8831 4.0473 4.0473 4.1279 4.1279 4.2650 4.2650 4.7015 4.7015 4.7205 4.7205 5.0860 5.0860 5.7128 5.7128 6.2313 6.2313 7.4295 7.4295 8.2597 8.2597 8.2713 8.2713 10.8030 10.8030 10.9064 10.9064 k = 0.6702 0.0643 0.0486 ( 3710 PWs) bands (ev): -7.8773 -7.8773 -6.1372 -6.1372 -4.3272 -4.3272 -3.8858 -3.8858 -3.7595 -3.7595 -0.1583 -0.1583 0.0353 0.0353 0.5413 0.5413 0.6401 0.6401 0.9042 0.9042 2.0014 2.0014 2.8936 2.8936 4.0630 4.0630 4.1359 4.1359 4.2809 4.2809 4.6023 4.6023 4.7407 4.7407 5.1243 5.1243 5.7270 5.7270 6.2568 6.2568 7.3845 7.3845 8.3136 8.3136 8.3333 8.3333 10.7788 10.7788 10.9472 10.9472 k = 0.6776 0.0759 0.0574 ( 3713 PWs) bands (ev): -7.8693 -7.8693 -6.1275 -6.1275 -4.3573 -4.3573 -3.9036 -3.9036 -3.7648 -3.7648 -0.1218 -0.1218 0.0247 0.0247 0.5599 0.5599 0.6708 0.6708 0.8702 0.8702 1.9978 1.9978 2.9132 2.9132 4.0766 4.0766 4.1181 4.1181 4.3151 4.3151 4.5102 4.5102 4.7448 4.7448 5.1741 5.1741 5.7402 5.7402 6.2808 6.2808 7.3444 7.3444 8.3586 8.3586 8.4029 8.4029 10.7021 10.7021 10.8947 10.8947 k = 0.6850 0.0875 0.0661 ( 3707 PWs) bands (ev): -7.8620 -7.8620 -6.1188 -6.1188 -4.3829 -4.3829 -3.9204 -3.9204 -3.7689 -3.7689 -0.0906 -0.0906 0.0104 0.0104 0.5655 0.5655 0.7076 0.7076 0.8434 0.8434 1.9988 1.9988 2.9403 2.9403 4.0841 4.0841 4.0907 4.0907 4.3385 4.3385 4.4426 4.4426 4.7381 4.7381 5.2300 5.2300 5.7525 5.7525 6.3032 6.3032 7.3097 7.3097 8.4046 8.4046 8.4699 8.4699 10.6186 10.6186 10.8132 10.8132 k = 0.6924 0.0992 0.0749 ( 3710 PWs) bands (ev): -7.8557 -7.8557 -6.1111 -6.1111 -4.4038 -4.4038 -3.9361 -3.9361 -3.7720 -3.7720 -0.0643 -0.0643 -0.0065 -0.0065 0.5567 0.5567 0.7496 0.7496 0.8234 0.8234 2.0060 2.0060 2.9732 2.9732 4.0453 4.0453 4.0975 4.0975 4.2994 4.2994 4.4471 4.4471 4.7254 4.7254 5.2870 5.2870 5.7644 5.7644 6.3239 6.3239 7.2806 7.2806 8.4518 8.4518 8.5339 8.5339 10.5332 10.5332 10.7336 10.7336 k = 0.6998 0.1108 0.0837 ( 3708 PWs) bands (ev): -7.8502 -7.8502 -6.1043 -6.1043 -4.4200 -4.4200 -3.9507 -3.9507 -3.7739 -3.7739 -0.0425 -0.0425 -0.0252 -0.0252 0.5353 0.5353 0.7959 0.7959 0.8077 0.8077 2.0203 2.0203 3.0099 3.0099 3.9947 3.9947 4.1037 4.1037 4.2354 4.2354 4.4864 4.4864 4.7107 4.7107 5.3410 5.3410 5.7764 5.7764 6.3429 6.3429 7.2575 7.2575 8.5002 8.5002 8.5946 8.5946 10.4474 10.4474 10.6573 10.6573 k = 0.7072 0.1224 0.0925 ( 3708 PWs) bands (ev): -7.8460 -7.8460 -6.0984 -6.0984 -4.4313 -4.4313 -3.9641 -3.9641 -3.7746 -3.7746 -0.0457 -0.0457 -0.0240 -0.0240 0.5052 0.5052 0.7925 0.7925 0.8451 0.8451 2.0419 2.0419 3.0488 3.0488 3.9343 3.9343 4.1071 4.1071 4.1780 4.1780 4.5294 4.5294 4.6969 4.6969 5.3888 5.3888 5.7895 5.7895 6.3602 6.3602 7.2403 7.2403 8.5499 8.5499 8.6514 8.6514 10.3621 10.3621 10.5853 10.5853 k = 0.7146 0.1340 0.1012 ( 3704 PWs) bands (ev): -7.8429 -7.8429 -6.0933 -6.0933 -4.4376 -4.4376 -3.9763 -3.9763 -3.7742 -3.7742 -0.0671 -0.0671 -0.0087 -0.0087 0.4699 0.4699 0.7751 0.7751 0.8958 0.8958 2.0701 2.0701 3.0881 3.0881 3.8661 3.8661 4.1075 4.1075 4.1307 4.1307 4.5710 4.5710 4.6862 4.6862 5.4281 5.4281 5.8045 5.8045 6.3757 6.3757 7.2289 7.2289 8.6009 8.6009 8.7036 8.7036 10.2782 10.2782 10.5186 10.5186 Writing output data file B12S.save init_run : 0.20s CPU 0.31s WALL ( 1 calls) electrons : 120.62s CPU 122.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 120.62s CPU 122.46s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 261 calls) cegterg : 102.28s CPU 103.58s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 70.78s CPU 71.77s WALL ( 5689 calls) s_psi : 3.80s CPU 3.90s WALL ( 5689 calls) g_psi : 0.14s CPU 0.14s WALL ( 5089 calls) cdiaghg : 33.11s CPU 33.67s WALL ( 5350 calls) cegterg:over : 3.42s CPU 3.44s WALL ( 5089 calls) cegterg:upda : 2.78s CPU 2.75s WALL ( 5089 calls) cegterg:last : 1.51s CPU 1.61s WALL ( 861 calls) cdiaghg:chol : 1.96s CPU 1.88s WALL ( 5350 calls) cdiaghg:inve : 1.12s CPU 1.27s WALL ( 5350 calls) cdiaghg:para : 1.98s CPU 1.92s WALL ( 10700 calls) Called by h_psi: h_psi:vloc : 60.81s CPU 61.75s WALL ( 5689 calls) h_psi:vnl : 9.82s CPU 9.89s WALL ( 5689 calls) add_vuspsi : 4.78s CPU 4.78s WALL ( 5689 calls) General routines calbec : 5.01s CPU 5.09s WALL ( 5689 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 56.94s CPU 57.74s WALL ( 593844 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.22s WALL ( 522 calls) Parallel routines fft_scatter : 17.11s CPU 17.92s WALL ( 593867 calls) PWSCF : 2m12.18s CPU 2m23.20s WALL This run was terminated on: 13:41: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=