Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:46 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: ./TlSbTe2.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 49 14 1571 999 158 Max 67 50 15 1574 1013 161 Sum 2401 1771 519 56617 36207 5733 bravais-lattice index = 14 lattice parameter (alat) = 15.4523 a.u. unit-cell volume = 888.8823 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.452312 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.853578 celldm(5)= 0.853578 celldm(6)= 0.853578 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.853578 0.520966 0.000000 ) a(3) = ( 0.853578 0.239906 0.462439 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.638453 -0.995812 ) b(2) = ( 0.000000 1.919513 -0.995812 ) b(3) = ( 0.000000 0.000000 2.162445 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 277 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 2) = ( 0.0119048 -0.0195054 -0.0118549), wk = 0.0036101 k( 3) = ( 0.0238095 -0.0390108 -0.0237098), wk = 0.0036101 k( 4) = ( 0.0357143 -0.0585162 -0.0355647), wk = 0.0036101 k( 5) = ( 0.0476191 -0.0780216 -0.0474196), wk = 0.0036101 k( 6) = ( 0.0595238 -0.0975270 -0.0592745), wk = 0.0036101 k( 7) = ( 0.0714286 -0.1170324 -0.0711294), wk = 0.0036101 k( 8) = ( 0.0833333 -0.1365377 -0.0829843), wk = 0.0036101 k( 9) = ( 0.0952381 -0.1560432 -0.0948393), wk = 0.0036101 k( 10) = ( 0.1071429 -0.1755485 -0.1066942), wk = 0.0036101 k( 11) = ( 0.1190476 -0.1950539 -0.1185491), wk = 0.0036101 k( 12) = ( 0.1309524 -0.2145593 -0.1304040), wk = 0.0036101 k( 13) = ( 0.1428571 -0.2340647 -0.1422589), wk = 0.0036101 k( 14) = ( 0.1547619 -0.2535701 -0.1541138), wk = 0.0036101 k( 15) = ( 0.1666667 -0.2730755 -0.1659687), wk = 0.0036101 k( 16) = ( 0.1785714 -0.2925809 -0.1778236), wk = 0.0036101 k( 17) = ( 0.1904762 -0.3120863 -0.1896785), wk = 0.0036101 k( 18) = ( 0.2023810 -0.3315917 -0.2015334), wk = 0.0036101 k( 19) = ( 0.2142857 -0.3510971 -0.2133883), wk = 0.0036101 k( 20) = ( 0.2261905 -0.3706025 -0.2252432), wk = 0.0036101 k( 21) = ( 0.2380952 -0.3901079 -0.2370981), wk = 0.0036101 k( 22) = ( 0.2500000 -0.4096133 -0.2489530), wk = 0.0036101 k( 23) = ( 0.2619048 -0.4291186 -0.2608079), wk = 0.0036101 k( 24) = ( 0.2738095 -0.4486240 -0.2726628), wk = 0.0036101 k( 25) = ( 0.2857143 -0.4681294 -0.2845178), wk = 0.0036101 k( 26) = ( 0.2976190 -0.4876348 -0.2963727), wk = 0.0036101 k( 27) = ( 0.3095238 -0.5071402 -0.3082276), wk = 0.0036101 k( 28) = ( 0.3214286 -0.5266456 -0.3200825), wk = 0.0036101 k( 29) = ( 0.3333333 -0.5461510 -0.3319374), wk = 0.0036101 k( 30) = ( 0.3452381 -0.5656564 -0.3437923), wk = 0.0036101 k( 31) = ( 0.3571429 -0.5851618 -0.3556472), wk = 0.0036101 k( 32) = ( 0.3690476 -0.6046672 -0.3675021), wk = 0.0036101 k( 33) = ( 0.3809524 -0.6241726 -0.3793570), wk = 0.0036101 k( 34) = ( 0.3928571 -0.6436780 -0.3912119), wk = 0.0036101 k( 35) = ( 0.4047619 -0.6631834 -0.4030668), wk = 0.0036101 k( 36) = ( 0.4166667 -0.6826888 -0.4149217), wk = 0.0036101 k( 37) = ( 0.4285714 -0.7021942 -0.4267766), wk = 0.0036101 k( 38) = ( 0.4404762 -0.7216995 -0.4386315), wk = 0.0036101 k( 39) = ( 0.4523810 -0.7412049 -0.4504864), wk = 0.0036101 k( 40) = ( 0.4642857 -0.7607103 -0.4623413), wk = 0.0036101 k( 41) = ( 0.4761905 -0.7802157 -0.4741962), wk = 0.0036101 k( 42) = ( 0.4880952 -0.7997211 -0.4860512), wk = 0.0036101 k( 43) = ( 0.5000000 -0.8192265 -0.4979061), wk = 0.0036101 k( 44) = ( 0.5000000 -0.8192265 -0.4979061), wk = 0.0036101 k( 45) = ( 0.5000000 -0.8060959 -0.5195104), wk = 0.0036101 k( 46) = ( 0.5000000 -0.7929654 -0.5411147), wk = 0.0036101 k( 47) = ( 0.5000000 -0.7798348 -0.5627190), wk = 0.0036101 k( 48) = ( 0.5000000 -0.7667042 -0.5843233), wk = 0.0036101 k( 49) = ( 0.5000000 -0.7535736 -0.6059277), wk = 0.0036101 k( 50) = ( 0.5000000 -0.7404430 -0.6275320), wk = 0.0036101 k( 51) = ( 0.5000000 -0.7273124 -0.6491363), wk = 0.0036101 k( 52) = ( 0.5000000 -0.7141818 -0.6707406), wk = 0.0036101 k( 53) = ( 0.5000000 -0.7010513 -0.6923449), wk = 0.0036101 k( 54) = ( 0.5000000 -0.6879207 -0.7139493), wk = 0.0036101 k( 55) = ( 0.5000000 -0.6747901 -0.7355536), wk = 0.0036101 k( 56) = ( 0.5000000 -0.6616595 -0.7571579), wk = 0.0036101 k( 57) = ( 0.5000000 -0.6485289 -0.7787622), wk = 0.0036101 k( 58) = ( 0.5000000 -0.6353983 -0.8003665), wk = 0.0036101 k( 59) = ( 0.5000000 -0.6222678 -0.8219708), wk = 0.0036101 k( 60) = ( 0.5000000 -0.6091372 -0.8435752), wk = 0.0036101 k( 61) = ( 0.5000000 -0.5960066 -0.8651795), wk = 0.0036101 k( 62) = ( 0.5000000 -0.5828760 -0.8867838), wk = 0.0036101 k( 63) = ( 0.5000000 -0.5697454 -0.9083881), wk = 0.0036101 k( 64) = ( 0.5000000 -0.5566149 -0.9299924), wk = 0.0036101 k( 65) = ( 0.5000000 -0.5434843 -0.9515968), wk = 0.0036101 k( 66) = ( 0.5000000 -0.5303537 -0.9732011), wk = 0.0036101 k( 67) = ( 0.5000000 -0.5172231 -0.9948054), wk = 0.0036101 k( 68) = ( 0.5000000 -0.5040925 -1.0164097), wk = 0.0036101 k( 69) = ( 0.5000000 -0.4909619 -1.0380140), wk = 0.0036101 k( 70) = ( 0.5000000 -0.4778313 -1.0596184), wk = 0.0036101 k( 71) = ( 0.5000000 -0.4647008 -1.0812227), wk = 0.0036101 k( 72) = ( 0.8153043 -0.3760815 -0.9104015), wk = 0.0036101 k( 73) = ( 0.8082975 -0.3646013 -0.8882724), wk = 0.0036101 k( 74) = ( 0.8012908 -0.3531210 -0.8661432), wk = 0.0036101 k( 75) = ( 0.7942840 -0.3416408 -0.8440141), wk = 0.0036101 k( 76) = ( 0.7872772 -0.3301605 -0.8218849), wk = 0.0036101 k( 77) = ( 0.7802705 -0.3186802 -0.7997557), wk = 0.0036101 k( 78) = ( 0.7732637 -0.3072000 -0.7776266), wk = 0.0036101 k( 79) = ( 0.7662570 -0.2957198 -0.7554974), wk = 0.0036101 k( 80) = ( 0.7592502 -0.2842395 -0.7333683), wk = 0.0036101 k( 81) = ( 0.7522434 -0.2727593 -0.7112391), wk = 0.0036101 k( 82) = ( 0.7452367 -0.2612790 -0.6891099), wk = 0.0036101 k( 83) = ( 0.7382299 -0.2497988 -0.6669808), wk = 0.0036101 k( 84) = ( 0.7312231 -0.2383185 -0.6448516), wk = 0.0036101 k( 85) = ( 0.7242164 -0.2268383 -0.6227225), wk = 0.0036101 k( 86) = ( 0.7172096 -0.2153580 -0.6005933), wk = 0.0036101 k( 87) = ( 0.7102029 -0.2038777 -0.5784641), wk = 0.0036101 k( 88) = ( 0.7031961 -0.1923975 -0.5563350), wk = 0.0036101 k( 89) = ( 0.6961893 -0.1809173 -0.5342058), wk = 0.0036101 k( 90) = ( 0.6891826 -0.1694370 -0.5120767), wk = 0.0036101 k( 91) = ( 0.6821758 -0.1579568 -0.4899475), wk = 0.0036101 k( 92) = ( 0.6751691 -0.1464765 -0.4678184), wk = 0.0036101 k( 93) = ( 0.6681623 -0.1349962 -0.4456892), wk = 0.0036101 k( 94) = ( 0.6611555 -0.1235160 -0.4235600), wk = 0.0036101 k( 95) = ( 0.6541488 -0.1120358 -0.4014309), wk = 0.0036101 k( 96) = ( 0.6471420 -0.1005555 -0.3793017), wk = 0.0036101 k( 97) = ( 0.6401352 -0.0890753 -0.3571726), wk = 0.0036101 k( 98) = ( 0.6331285 -0.0775950 -0.3350434), wk = 0.0036101 k( 99) = ( 0.6261217 -0.0661147 -0.3129143), wk = 0.0036101 k( 100) = ( 0.6191150 -0.0546345 -0.2907851), wk = 0.0036101 k( 101) = ( 0.6121082 -0.0431543 -0.2686560), wk = 0.0036101 k( 102) = ( 0.6051014 -0.0316740 -0.2465268), wk = 0.0036101 k( 103) = ( 0.5980947 -0.0201938 -0.2243976), wk = 0.0036101 k( 104) = ( 0.5910879 -0.0087135 -0.2022685), wk = 0.0036101 k( 105) = ( 0.5840811 0.0027668 -0.1801393), wk = 0.0036101 k( 106) = ( 0.5770744 0.0142470 -0.1580102), wk = 0.0036101 k( 107) = ( 0.5700676 0.0257272 -0.1358810), wk = 0.0036101 k( 108) = ( 0.5630609 0.0372075 -0.1137519), wk = 0.0036101 k( 109) = ( 0.5560541 0.0486878 -0.0916227), wk = 0.0036101 k( 110) = ( 0.5490473 0.0601680 -0.0694935), wk = 0.0036101 k( 111) = ( 0.5420406 0.0716482 -0.0473644), wk = 0.0036101 k( 112) = ( 0.5350338 0.0831285 -0.0252352), wk = 0.0036101 k( 113) = ( 0.5280271 0.0946087 -0.0031061), wk = 0.0036101 k( 114) = ( 0.5210203 0.1060890 0.0190231), wk = 0.0036101 k( 115) = ( 0.5140135 0.1175693 0.0411523), wk = 0.0036101 k( 116) = ( 0.5070068 0.1290495 0.0632814), wk = 0.0036101 k( 117) = ( 0.5000000 0.1405297 0.0854106), wk = 0.0036101 k( 118) = ( 0.5000000 0.1405297 0.0854106), wk = 0.0036101 k( 119) = ( 0.4761905 0.1338379 0.0813434), wk = 0.0036101 k( 120) = ( 0.4523810 0.1271460 0.0772762), wk = 0.0036101 k( 121) = ( 0.4285714 0.1204541 0.0732091), wk = 0.0036101 k( 122) = ( 0.4047619 0.1137622 0.0691419), wk = 0.0036101 k( 123) = ( 0.3809524 0.1070703 0.0650747), wk = 0.0036101 k( 124) = ( 0.3571429 0.1003784 0.0610076), wk = 0.0036101 k( 125) = ( 0.3333333 0.0936865 0.0569404), wk = 0.0036101 k( 126) = ( 0.3095238 0.0869946 0.0528732), wk = 0.0036101 k( 127) = ( 0.2857143 0.0803027 0.0488060), wk = 0.0036101 k( 128) = ( 0.2619048 0.0736108 0.0447389), wk = 0.0036101 k( 129) = ( 0.2380952 0.0669189 0.0406717), wk = 0.0036101 k( 130) = ( 0.2142857 0.0602270 0.0366045), wk = 0.0036101 k( 131) = ( 0.1904762 0.0535351 0.0325374), wk = 0.0036101 k( 132) = ( 0.1666667 0.0468433 0.0284702), wk = 0.0036101 k( 133) = ( 0.1428571 0.0401514 0.0244030), wk = 0.0036101 k( 134) = ( 0.1190476 0.0334595 0.0203359), wk = 0.0036101 k( 135) = ( 0.0952381 0.0267676 0.0162687), wk = 0.0036101 k( 136) = ( 0.0714286 0.0200757 0.0122015), wk = 0.0036101 k( 137) = ( 0.0476191 0.0133838 0.0081343), wk = 0.0036101 k( 138) = ( 0.0238095 0.0066919 0.0040672), wk = 0.0036101 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 141) = ( 0.0069867 -0.0114474 -0.0220658), wk = 0.0036101 k( 142) = ( 0.0139734 -0.0228947 -0.0441315), wk = 0.0036101 k( 143) = ( 0.0209601 -0.0343421 -0.0661973), wk = 0.0036101 k( 144) = ( 0.0279468 -0.0457895 -0.0882631), wk = 0.0036101 k( 145) = ( 0.0349335 -0.0572368 -0.1103289), wk = 0.0036101 k( 146) = ( 0.0419202 -0.0686842 -0.1323946), wk = 0.0036101 k( 147) = ( 0.0489068 -0.0801316 -0.1544604), wk = 0.0036101 k( 148) = ( 0.0558935 -0.0915789 -0.1765262), wk = 0.0036101 k( 149) = ( 0.0628802 -0.1030263 -0.1985919), wk = 0.0036101 k( 150) = ( 0.0698669 -0.1144736 -0.2206577), wk = 0.0036101 k( 151) = ( 0.0768536 -0.1259210 -0.2427235), wk = 0.0036101 k( 152) = ( 0.0838403 -0.1373684 -0.2647892), wk = 0.0036101 k( 153) = ( 0.0908270 -0.1488157 -0.2868550), wk = 0.0036101 k( 154) = ( 0.0978137 -0.1602631 -0.3089208), wk = 0.0036101 k( 155) = ( 0.1048004 -0.1717105 -0.3309866), wk = 0.0036101 k( 156) = ( 0.1117871 -0.1831578 -0.3530523), wk = 0.0036101 k( 157) = ( 0.1187737 -0.1946052 -0.3751181), wk = 0.0036101 k( 158) = ( 0.1257604 -0.2060526 -0.3971839), wk = 0.0036101 k( 159) = ( 0.1327471 -0.2174999 -0.4192496), wk = 0.0036101 k( 160) = ( 0.1397338 -0.2289473 -0.4413154), wk = 0.0036101 k( 161) = ( 0.1467205 -0.2403947 -0.4633812), wk = 0.0036101 k( 162) = ( 0.1537072 -0.2518420 -0.4854469), wk = 0.0036101 k( 163) = ( 0.1606939 -0.2632894 -0.5075127), wk = 0.0036101 k( 164) = ( 0.1676806 -0.2747368 -0.5295784), wk = 0.0036101 k( 165) = ( 0.1746673 -0.2861841 -0.5516442), wk = 0.0036101 k( 166) = ( 0.1816540 -0.2976315 -0.5737100), wk = 0.0036101 k( 167) = ( 0.1886407 -0.3090789 -0.5957758), wk = 0.0036101 k( 168) = ( 0.1956274 -0.3205262 -0.6178415), wk = 0.0036101 k( 169) = ( 0.2026140 -0.3319736 -0.6399073), wk = 0.0036101 k( 170) = ( 0.2096007 -0.3434209 -0.6619731), wk = 0.0036101 k( 171) = ( 0.2165874 -0.3548683 -0.6840388), wk = 0.0036101 k( 172) = ( 0.2235741 -0.3663157 -0.7061046), wk = 0.0036101 k( 173) = ( 0.2305608 -0.3777630 -0.7281704), wk = 0.0036101 k( 174) = ( 0.2375475 -0.3892104 -0.7502361), wk = 0.0036101 k( 175) = ( 0.2445342 -0.4006578 -0.7723019), wk = 0.0036101 k( 176) = ( 0.2515209 -0.4121051 -0.7943677), wk = 0.0036101 k( 177) = ( 0.2585076 -0.4235525 -0.8164335), wk = 0.0036101 k( 178) = ( 0.2654943 -0.4349999 -0.8384992), wk = 0.0036101 k( 179) = ( 0.2724809 -0.4464472 -0.8605650), wk = 0.0036101 k( 180) = ( 0.2794676 -0.4578946 -0.8826308), wk = 0.0036101 k( 181) = ( 0.2864543 -0.4693420 -0.9046965), wk = 0.0036101 k( 182) = ( 0.2934410 -0.4807893 -0.9267623), wk = 0.0036101 k( 183) = ( 0.3004277 -0.4922367 -0.9488281), wk = 0.0036101 k( 184) = ( 0.3074144 -0.5036841 -0.9708938), wk = 0.0036101 k( 185) = ( 0.3144011 -0.5151314 -0.9929596), wk = 0.0036101 k( 186) = ( 0.3213878 -0.5265788 -1.0150254), wk = 0.0036101 k( 187) = ( 0.3283745 -0.5380262 -1.0370912), wk = 0.0036101 k( 188) = ( 0.3353612 -0.5494735 -1.0591569), wk = 0.0036101 k( 189) = ( 0.3423479 -0.5609209 -1.0812227), wk = 0.0036101 k( 190) = ( 0.6576521 -0.4203911 -0.9958121), wk = 0.0036101 k( 191) = ( 0.6507977 -0.3960033 -0.9958121), wk = 0.0036101 k( 192) = ( 0.6439433 -0.3716154 -0.9958121), wk = 0.0036101 k( 193) = ( 0.6370888 -0.3472275 -0.9958121), wk = 0.0036101 k( 194) = ( 0.6302344 -0.3228397 -0.9958121), wk = 0.0036101 k( 195) = ( 0.6233799 -0.2984518 -0.9958121), wk = 0.0036101 k( 196) = ( 0.6165255 -0.2740640 -0.9958121), wk = 0.0036101 k( 197) = ( 0.6096710 -0.2496761 -0.9958121), wk = 0.0036101 k( 198) = ( 0.6028166 -0.2252882 -0.9958121), wk = 0.0036101 k( 199) = ( 0.5959622 -0.2009003 -0.9958121), wk = 0.0036101 k( 200) = ( 0.5891077 -0.1765125 -0.9958121), wk = 0.0036101 k( 201) = ( 0.5822533 -0.1521246 -0.9958121), wk = 0.0036101 k( 202) = ( 0.5753989 -0.1277368 -0.9958121), wk = 0.0036101 k( 203) = ( 0.5685444 -0.1033489 -0.9958121), wk = 0.0036101 k( 204) = ( 0.5616900 -0.0789610 -0.9958121), wk = 0.0036101 k( 205) = ( 0.5548355 -0.0545732 -0.9958121), wk = 0.0036101 k( 206) = ( 0.5479811 -0.0301853 -0.9958121), wk = 0.0036101 k( 207) = ( 0.5411267 -0.0057975 -0.9958121), wk = 0.0036101 k( 208) = ( 0.5342722 0.0185904 -0.9958121), wk = 0.0036101 k( 209) = ( 0.5274178 0.0429783 -0.9958121), wk = 0.0036101 k( 210) = ( 0.5205633 0.0673662 -0.9958121), wk = 0.0036101 k( 211) = ( 0.5137089 0.0917540 -0.9958121), wk = 0.0036101 k( 212) = ( 0.5068544 0.1161419 -0.9958121), wk = 0.0036101 k( 213) = ( 0.5000000 0.1405297 -0.9958121), wk = 0.0036101 k( 214) = ( 0.5000000 0.1405297 -0.9958121), wk = 0.0036101 k( 215) = ( 0.5197065 0.1460685 -0.9851358), wk = 0.0036101 k( 216) = ( 0.5394130 0.1516072 -0.9744595), wk = 0.0036101 k( 217) = ( 0.5591196 0.1571459 -0.9637831), wk = 0.0036101 k( 218) = ( 0.5788261 0.1626846 -0.9531068), wk = 0.0036101 k( 219) = ( 0.5985326 0.1682233 -0.9424305), wk = 0.0036101 k( 220) = ( 0.6182391 0.1737620 -0.9317542), wk = 0.0036101 k( 221) = ( 0.6379456 0.1793007 -0.9210779), wk = 0.0036101 k( 222) = ( 0.6576521 0.1848394 -0.9104015), wk = 0.0036101 k( 223) = ( 0.6576521 0.1848394 -0.9104015), wk = 0.0036101 k( 224) = ( 0.6536098 0.1837032 -0.8848679), wk = 0.0036101 k( 225) = ( 0.6495674 0.1825671 -0.8593342), wk = 0.0036101 k( 226) = ( 0.6455251 0.1814309 -0.8338006), wk = 0.0036101 k( 227) = ( 0.6414827 0.1802948 -0.8082670), wk = 0.0036101 k( 228) = ( 0.6374403 0.1791587 -0.7827333), wk = 0.0036101 k( 229) = ( 0.6333980 0.1780225 -0.7571997), wk = 0.0036101 k( 230) = ( 0.6293556 0.1768864 -0.7316660), wk = 0.0036101 k( 231) = ( 0.6253132 0.1757502 -0.7061324), wk = 0.0036101 k( 232) = ( 0.6212709 0.1746141 -0.6805988), wk = 0.0036101 k( 233) = ( 0.6172285 0.1734779 -0.6550651), wk = 0.0036101 k( 234) = ( 0.6131861 0.1723418 -0.6295314), wk = 0.0036101 k( 235) = ( 0.6091438 0.1712056 -0.6039978), wk = 0.0036101 k( 236) = ( 0.6051014 0.1700695 -0.5784642), wk = 0.0036101 k( 237) = ( 0.6010591 0.1689334 -0.5529305), wk = 0.0036101 k( 238) = ( 0.5970167 0.1677972 -0.5273969), wk = 0.0036101 k( 239) = ( 0.5929743 0.1666611 -0.5018632), wk = 0.0036101 k( 240) = ( 0.5889320 0.1655249 -0.4763296), wk = 0.0036101 k( 241) = ( 0.5848896 0.1643888 -0.4507959), wk = 0.0036101 k( 242) = ( 0.5808473 0.1632526 -0.4252623), wk = 0.0036101 k( 243) = ( 0.5768049 0.1621165 -0.3997287), wk = 0.0036101 k( 244) = ( 0.5727625 0.1609803 -0.3741950), wk = 0.0036101 k( 245) = ( 0.5687202 0.1598442 -0.3486614), wk = 0.0036101 k( 246) = ( 0.5646778 0.1587081 -0.3231277), wk = 0.0036101 k( 247) = ( 0.5606354 0.1575719 -0.2975941), wk = 0.0036101 k( 248) = ( 0.5565931 0.1564358 -0.2720604), wk = 0.0036101 k( 249) = ( 0.5525507 0.1552996 -0.2465268), wk = 0.0036101 k( 250) = ( 0.5485083 0.1541635 -0.2209931), wk = 0.0036101 k( 251) = ( 0.5444660 0.1530273 -0.1954595), wk = 0.0036101 k( 252) = ( 0.5404236 0.1518912 -0.1699259), wk = 0.0036101 k( 253) = ( 0.5363813 0.1507550 -0.1443922), wk = 0.0036101 k( 254) = ( 0.5323389 0.1496189 -0.1188586), wk = 0.0036101 k( 255) = ( 0.5282965 0.1484828 -0.0933249), wk = 0.0036101 k( 256) = ( 0.5242542 0.1473466 -0.0677913), wk = 0.0036101 k( 257) = ( 0.5202118 0.1462105 -0.0422576), wk = 0.0036101 k( 258) = ( 0.5161695 0.1450743 -0.0167240), wk = 0.0036101 k( 259) = ( 0.5121271 0.1439382 0.0088096), wk = 0.0036101 k( 260) = ( 0.5080847 0.1428020 0.0343433), wk = 0.0036101 k( 261) = ( 0.5040424 0.1416659 0.0598769), wk = 0.0036101 k( 262) = ( 0.5000000 0.1405297 0.0854106), wk = 0.0036101 k( 263) = ( 0.5000000 -0.8192265 -0.4979061), wk = 0.0036101 k( 264) = ( 0.5225217 -0.8091887 -0.4918053), wk = 0.0036101 k( 265) = ( 0.5450435 -0.7991508 -0.4857045), wk = 0.0036101 k( 266) = ( 0.5675652 -0.7891130 -0.4796038), wk = 0.0036101 k( 267) = ( 0.5900869 -0.7790752 -0.4735030), wk = 0.0036101 k( 268) = ( 0.6126087 -0.7690373 -0.4674023), wk = 0.0036101 k( 269) = ( 0.6351304 -0.7589995 -0.4613015), wk = 0.0036101 k( 270) = ( 0.6576521 -0.7489616 -0.4552008), wk = 0.0036101 k( 271) = ( 0.6801739 -0.7389238 -0.4491000), wk = 0.0036101 k( 272) = ( 0.7026956 -0.7288860 -0.4429993), wk = 0.0036101 k( 273) = ( 0.7252173 -0.7188481 -0.4368985), wk = 0.0036101 k( 274) = ( 0.7477391 -0.7088103 -0.4307977), wk = 0.0036101 k( 275) = ( 0.7702608 -0.6987724 -0.4246970), wk = 0.0036101 k( 276) = ( 0.7927825 -0.6887346 -0.4185962), wk = 0.0036101 k( 277) = ( 0.8153043 -0.6786968 -0.4124955), wk = 0.0036101 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 2) = ( 0.0119048 0.0000000 0.0000000), wk = 0.0036101 k( 3) = ( 0.0238095 0.0000000 0.0000000), wk = 0.0036101 k( 4) = ( 0.0357143 -0.0000000 -0.0000000), wk = 0.0036101 k( 5) = ( 0.0476191 0.0000000 0.0000000), wk = 0.0036101 k( 6) = ( 0.0595238 0.0000000 -0.0000000), wk = 0.0036101 k( 7) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0036101 k( 8) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0036101 k( 9) = ( 0.0952381 0.0000000 0.0000000), wk = 0.0036101 k( 10) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0036101 k( 11) = ( 0.1190476 0.0000000 -0.0000000), wk = 0.0036101 k( 12) = ( 0.1309524 -0.0000000 0.0000000), wk = 0.0036101 k( 13) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0036101 k( 14) = ( 0.1547619 0.0000000 0.0000000), wk = 0.0036101 k( 15) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0036101 k( 16) = ( 0.1785714 -0.0000000 -0.0000000), wk = 0.0036101 k( 17) = ( 0.1904762 0.0000000 0.0000000), wk = 0.0036101 k( 18) = ( 0.2023810 0.0000000 -0.0000000), wk = 0.0036101 k( 19) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0036101 k( 20) = ( 0.2261905 -0.0000000 0.0000000), wk = 0.0036101 k( 21) = ( 0.2380952 0.0000000 -0.0000000), wk = 0.0036101 k( 22) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0036101 k( 23) = ( 0.2619048 -0.0000000 0.0000000), wk = 0.0036101 k( 24) = ( 0.2738095 -0.0000000 0.0000000), wk = 0.0036101 k( 25) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0036101 k( 26) = ( 0.2976190 -0.0000000 -0.0000000), wk = 0.0036101 k( 27) = ( 0.3095238 0.0000000 -0.0000000), wk = 0.0036101 k( 28) = ( 0.3214286 0.0000000 0.0000000), wk = 0.0036101 k( 29) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0036101 k( 30) = ( 0.3452381 -0.0000000 0.0000000), wk = 0.0036101 k( 31) = ( 0.3571429 -0.0000000 -0.0000000), wk = 0.0036101 k( 32) = ( 0.3690476 -0.0000000 -0.0000000), wk = 0.0036101 k( 33) = ( 0.3809524 0.0000000 0.0000000), wk = 0.0036101 k( 34) = ( 0.3928571 0.0000000 0.0000000), wk = 0.0036101 k( 35) = ( 0.4047619 0.0000000 -0.0000000), wk = 0.0036101 k( 36) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0036101 k( 37) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0036101 k( 38) = ( 0.4404762 -0.0000000 -0.0000000), wk = 0.0036101 k( 39) = ( 0.4523810 -0.0000000 0.0000000), wk = 0.0036101 k( 40) = ( 0.4642857 -0.0000000 -0.0000000), wk = 0.0036101 k( 41) = ( 0.4761905 0.0000000 -0.0000000), wk = 0.0036101 k( 42) = ( 0.4880952 0.0000000 -0.0000000), wk = 0.0036101 k( 43) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0036101 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0036101 k( 45) = ( 0.5000000 0.0068406 -0.0068406), wk = 0.0036101 k( 46) = ( 0.5000000 0.0136812 -0.0136812), wk = 0.0036101 k( 47) = ( 0.5000000 0.0205218 -0.0205217), wk = 0.0036101 k( 48) = ( 0.5000000 0.0273623 -0.0273623), wk = 0.0036101 k( 49) = ( 0.5000000 0.0342029 -0.0342029), wk = 0.0036101 k( 50) = ( 0.5000000 0.0410435 -0.0410435), wk = 0.0036101 k( 51) = ( 0.5000000 0.0478841 -0.0478841), wk = 0.0036101 k( 52) = ( 0.5000000 0.0547247 -0.0547247), wk = 0.0036101 k( 53) = ( 0.5000000 0.0615652 -0.0615652), wk = 0.0036101 k( 54) = ( 0.5000000 0.0684058 -0.0684058), wk = 0.0036101 k( 55) = ( 0.5000000 0.0752464 -0.0752464), wk = 0.0036101 k( 56) = ( 0.5000000 0.0820870 -0.0820870), wk = 0.0036101 k( 57) = ( 0.5000000 0.0889276 -0.0889276), wk = 0.0036101 k( 58) = ( 0.5000000 0.0957681 -0.0957681), wk = 0.0036101 k( 59) = ( 0.5000000 0.1026087 -0.1026087), wk = 0.0036101 k( 60) = ( 0.5000000 0.1094493 -0.1094493), wk = 0.0036101 k( 61) = ( 0.5000000 0.1162899 -0.1162899), wk = 0.0036101 k( 62) = ( 0.5000000 0.1231305 -0.1231305), wk = 0.0036101 k( 63) = ( 0.5000000 0.1299711 -0.1299711), wk = 0.0036101 k( 64) = ( 0.5000000 0.1368116 -0.1368116), wk = 0.0036101 k( 65) = ( 0.5000000 0.1436522 -0.1436522), wk = 0.0036101 k( 66) = ( 0.5000000 0.1504928 -0.1504928), wk = 0.0036101 k( 67) = ( 0.5000000 0.1573334 -0.1573334), wk = 0.0036101 k( 68) = ( 0.5000000 0.1641740 -0.1641740), wk = 0.0036101 k( 69) = ( 0.5000000 0.1710145 -0.1710146), wk = 0.0036101 k( 70) = ( 0.5000000 0.1778551 -0.1778551), wk = 0.0036101 k( 71) = ( 0.5000000 0.1846957 -0.1846957), wk = 0.0036101 k( 72) = ( 0.8153043 0.5000000 0.1846957), wk = 0.0036101 k( 73) = ( 0.8082975 0.5000000 0.1917025), wk = 0.0036101 k( 74) = ( 0.8012908 0.5000000 0.1987092), wk = 0.0036101 k( 75) = ( 0.7942840 0.5000000 0.2057160), wk = 0.0036101 k( 76) = ( 0.7872772 0.5000000 0.2127228), wk = 0.0036101 k( 77) = ( 0.7802705 0.5000000 0.2197295), wk = 0.0036101 k( 78) = ( 0.7732637 0.5000000 0.2267363), wk = 0.0036101 k( 79) = ( 0.7662570 0.5000000 0.2337430), wk = 0.0036101 k( 80) = ( 0.7592502 0.5000000 0.2407498), wk = 0.0036101 k( 81) = ( 0.7522434 0.5000000 0.2477566), wk = 0.0036101 k( 82) = ( 0.7452367 0.5000000 0.2547633), wk = 0.0036101 k( 83) = ( 0.7382299 0.5000000 0.2617701), wk = 0.0036101 k( 84) = ( 0.7312231 0.5000000 0.2687769), wk = 0.0036101 k( 85) = ( 0.7242164 0.5000000 0.2757836), wk = 0.0036101 k( 86) = ( 0.7172096 0.5000000 0.2827904), wk = 0.0036101 k( 87) = ( 0.7102029 0.5000000 0.2897972), wk = 0.0036101 k( 88) = ( 0.7031961 0.5000000 0.2968039), wk = 0.0036101 k( 89) = ( 0.6961893 0.5000000 0.3038107), wk = 0.0036101 k( 90) = ( 0.6891826 0.5000000 0.3108174), wk = 0.0036101 k( 91) = ( 0.6821758 0.5000000 0.3178242), wk = 0.0036101 k( 92) = ( 0.6751691 0.5000000 0.3248310), wk = 0.0036101 k( 93) = ( 0.6681623 0.5000000 0.3318377), wk = 0.0036101 k( 94) = ( 0.6611555 0.5000000 0.3388445), wk = 0.0036101 k( 95) = ( 0.6541488 0.5000000 0.3458512), wk = 0.0036101 k( 96) = ( 0.6471420 0.5000000 0.3528580), wk = 0.0036101 k( 97) = ( 0.6401352 0.5000000 0.3598648), wk = 0.0036101 k( 98) = ( 0.6331285 0.5000000 0.3668715), wk = 0.0036101 k( 99) = ( 0.6261217 0.5000000 0.3738783), wk = 0.0036101 k( 100) = ( 0.6191150 0.5000000 0.3808851), wk = 0.0036101 k( 101) = ( 0.6121082 0.5000000 0.3878918), wk = 0.0036101 k( 102) = ( 0.6051014 0.5000000 0.3948986), wk = 0.0036101 k( 103) = ( 0.5980947 0.5000000 0.4019053), wk = 0.0036101 k( 104) = ( 0.5910879 0.5000000 0.4089121), wk = 0.0036101 k( 105) = ( 0.5840811 0.5000000 0.4159189), wk = 0.0036101 k( 106) = ( 0.5770744 0.5000000 0.4229256), wk = 0.0036101 k( 107) = ( 0.5700676 0.5000000 0.4299324), wk = 0.0036101 k( 108) = ( 0.5630609 0.5000000 0.4369391), wk = 0.0036101 k( 109) = ( 0.5560541 0.5000000 0.4439459), wk = 0.0036101 k( 110) = ( 0.5490473 0.5000000 0.4509527), wk = 0.0036101 k( 111) = ( 0.5420406 0.5000000 0.4579594), wk = 0.0036101 k( 112) = ( 0.5350338 0.5000000 0.4649662), wk = 0.0036101 k( 113) = ( 0.5280271 0.5000000 0.4719730), wk = 0.0036101 k( 114) = ( 0.5210203 0.5000000 0.4789797), wk = 0.0036101 k( 115) = ( 0.5140135 0.5000000 0.4859865), wk = 0.0036101 k( 116) = ( 0.5070068 0.5000000 0.4929932), wk = 0.0036101 k( 117) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036101 k( 118) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036101 k( 119) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0036101 k( 120) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0036101 k( 121) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0036101 k( 122) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0036101 k( 123) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0036101 k( 124) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0036101 k( 125) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0036101 k( 126) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0036101 k( 127) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0036101 k( 128) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0036101 k( 129) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0036101 k( 130) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0036101 k( 131) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0036101 k( 132) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0036101 k( 133) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0036101 k( 134) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0036101 k( 135) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0036101 k( 136) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0036101 k( 137) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0036101 k( 138) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0036101 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 141) = ( 0.0069867 0.0000000 -0.0069867), wk = 0.0036101 k( 142) = ( 0.0139734 0.0000000 -0.0139734), wk = 0.0036101 k( 143) = ( 0.0209601 -0.0000000 -0.0209601), wk = 0.0036101 k( 144) = ( 0.0279468 0.0000000 -0.0279468), wk = 0.0036101 k( 145) = ( 0.0349335 -0.0000000 -0.0349335), wk = 0.0036101 k( 146) = ( 0.0419202 -0.0000000 -0.0419202), wk = 0.0036101 k( 147) = ( 0.0489068 0.0000000 -0.0489068), wk = 0.0036101 k( 148) = ( 0.0558935 0.0000000 -0.0558935), wk = 0.0036101 k( 149) = ( 0.0628802 0.0000000 -0.0628802), wk = 0.0036101 k( 150) = ( 0.0698669 -0.0000000 -0.0698669), wk = 0.0036101 k( 151) = ( 0.0768536 -0.0000000 -0.0768536), wk = 0.0036101 k( 152) = ( 0.0838403 -0.0000000 -0.0838403), wk = 0.0036101 k( 153) = ( 0.0908270 -0.0000000 -0.0908270), wk = 0.0036101 k( 154) = ( 0.0978137 -0.0000000 -0.0978137), wk = 0.0036101 k( 155) = ( 0.1048004 0.0000000 -0.1048004), wk = 0.0036101 k( 156) = ( 0.1117871 0.0000000 -0.1117871), wk = 0.0036101 k( 157) = ( 0.1187737 0.0000000 -0.1187738), wk = 0.0036101 k( 158) = ( 0.1257604 0.0000000 -0.1257604), wk = 0.0036101 k( 159) = ( 0.1327471 0.0000000 -0.1327471), wk = 0.0036101 k( 160) = ( 0.1397338 -0.0000000 -0.1397338), wk = 0.0036101 k( 161) = ( 0.1467205 -0.0000000 -0.1467205), wk = 0.0036101 k( 162) = ( 0.1537072 -0.0000000 -0.1537072), wk = 0.0036101 k( 163) = ( 0.1606939 -0.0000000 -0.1606939), wk = 0.0036101 k( 164) = ( 0.1676806 -0.0000000 -0.1676806), wk = 0.0036101 k( 165) = ( 0.1746673 -0.0000000 -0.1746673), wk = 0.0036101 k( 166) = ( 0.1816540 -0.0000000 -0.1816540), wk = 0.0036101 k( 167) = ( 0.1886407 -0.0000000 -0.1886407), wk = 0.0036101 k( 168) = ( 0.1956274 0.0000000 -0.1956274), wk = 0.0036101 k( 169) = ( 0.2026140 -0.0000000 -0.2026140), wk = 0.0036101 k( 170) = ( 0.2096007 -0.0000000 -0.2096007), wk = 0.0036101 k( 171) = ( 0.2165874 -0.0000000 -0.2165874), wk = 0.0036101 k( 172) = ( 0.2235741 -0.0000000 -0.2235741), wk = 0.0036101 k( 173) = ( 0.2305608 -0.0000000 -0.2305608), wk = 0.0036101 k( 174) = ( 0.2375475 -0.0000000 -0.2375475), wk = 0.0036101 k( 175) = ( 0.2445342 0.0000000 -0.2445342), wk = 0.0036101 k( 176) = ( 0.2515209 0.0000000 -0.2515209), wk = 0.0036101 k( 177) = ( 0.2585076 -0.0000000 -0.2585076), wk = 0.0036101 k( 178) = ( 0.2654943 0.0000000 -0.2654943), wk = 0.0036101 k( 179) = ( 0.2724809 -0.0000000 -0.2724809), wk = 0.0036101 k( 180) = ( 0.2794676 -0.0000000 -0.2794676), wk = 0.0036101 k( 181) = ( 0.2864543 0.0000000 -0.2864543), wk = 0.0036101 k( 182) = ( 0.2934410 -0.0000000 -0.2934410), wk = 0.0036101 k( 183) = ( 0.3004277 -0.0000000 -0.3004277), wk = 0.0036101 k( 184) = ( 0.3074144 -0.0000000 -0.3074144), wk = 0.0036101 k( 185) = ( 0.3144011 0.0000000 -0.3144011), wk = 0.0036101 k( 186) = ( 0.3213878 -0.0000000 -0.3213878), wk = 0.0036101 k( 187) = ( 0.3283745 0.0000000 -0.3283745), wk = 0.0036101 k( 188) = ( 0.3353612 -0.0000000 -0.3353612), wk = 0.0036101 k( 189) = ( 0.3423479 0.0000000 -0.3423479), wk = 0.0036101 k( 190) = ( 0.6576521 0.3423479 -0.0000000), wk = 0.0036101 k( 191) = ( 0.6507977 0.3492023 -0.0000000), wk = 0.0036101 k( 192) = ( 0.6439433 0.3560567 -0.0000000), wk = 0.0036101 k( 193) = ( 0.6370888 0.3629112 -0.0000000), wk = 0.0036101 k( 194) = ( 0.6302344 0.3697656 -0.0000000), wk = 0.0036101 k( 195) = ( 0.6233799 0.3766201 -0.0000000), wk = 0.0036101 k( 196) = ( 0.6165255 0.3834745 -0.0000000), wk = 0.0036101 k( 197) = ( 0.6096710 0.3903289 -0.0000000), wk = 0.0036101 k( 198) = ( 0.6028166 0.3971834 -0.0000000), wk = 0.0036101 k( 199) = ( 0.5959622 0.4040378 -0.0000000), wk = 0.0036101 k( 200) = ( 0.5891077 0.4108923 -0.0000000), wk = 0.0036101 k( 201) = ( 0.5822533 0.4177467 -0.0000000), wk = 0.0036101 k( 202) = ( 0.5753989 0.4246011 -0.0000000), wk = 0.0036101 k( 203) = ( 0.5685444 0.4314556 -0.0000000), wk = 0.0036101 k( 204) = ( 0.5616900 0.4383100 -0.0000000), wk = 0.0036101 k( 205) = ( 0.5548355 0.4451645 -0.0000000), wk = 0.0036101 k( 206) = ( 0.5479811 0.4520189 -0.0000000), wk = 0.0036101 k( 207) = ( 0.5411267 0.4588734 -0.0000000), wk = 0.0036101 k( 208) = ( 0.5342722 0.4657278 -0.0000000), wk = 0.0036101 k( 209) = ( 0.5274178 0.4725822 -0.0000000), wk = 0.0036101 k( 210) = ( 0.5205633 0.4794367 -0.0000000), wk = 0.0036101 k( 211) = ( 0.5137089 0.4862911 -0.0000000), wk = 0.0036101 k( 212) = ( 0.5068544 0.4931456 -0.0000000), wk = 0.0036101 k( 213) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036101 k( 214) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036101 k( 215) = ( 0.5197065 0.5197065 0.0230870), wk = 0.0036101 k( 216) = ( 0.5394130 0.5394130 0.0461739), wk = 0.0036101 k( 217) = ( 0.5591196 0.5591196 0.0692609), wk = 0.0036101 k( 218) = ( 0.5788261 0.5788261 0.0923479), wk = 0.0036101 k( 219) = ( 0.5985326 0.5985326 0.1154348), wk = 0.0036101 k( 220) = ( 0.6182391 0.6182391 0.1385218), wk = 0.0036101 k( 221) = ( 0.6379456 0.6379456 0.1616087), wk = 0.0036101 k( 222) = ( 0.6576521 0.6576521 0.1846957), wk = 0.0036101 k( 223) = ( 0.6576521 0.6576521 0.1846957), wk = 0.0036101 k( 224) = ( 0.6536098 0.6536098 0.1927804), wk = 0.0036101 k( 225) = ( 0.6495674 0.6495674 0.2008652), wk = 0.0036101 k( 226) = ( 0.6455251 0.6455251 0.2089499), wk = 0.0036101 k( 227) = ( 0.6414827 0.6414827 0.2170346), wk = 0.0036101 k( 228) = ( 0.6374403 0.6374403 0.2251193), wk = 0.0036101 k( 229) = ( 0.6333980 0.6333980 0.2332041), wk = 0.0036101 k( 230) = ( 0.6293556 0.6293556 0.2412888), wk = 0.0036101 k( 231) = ( 0.6253132 0.6253132 0.2493735), wk = 0.0036101 k( 232) = ( 0.6212709 0.6212709 0.2574582), wk = 0.0036101 k( 233) = ( 0.6172285 0.6172285 0.2655430), wk = 0.0036101 k( 234) = ( 0.6131861 0.6131861 0.2736277), wk = 0.0036101 k( 235) = ( 0.6091438 0.6091438 0.2817124), wk = 0.0036101 k( 236) = ( 0.6051014 0.6051014 0.2897972), wk = 0.0036101 k( 237) = ( 0.6010591 0.6010591 0.2978819), wk = 0.0036101 k( 238) = ( 0.5970167 0.5970167 0.3059666), wk = 0.0036101 k( 239) = ( 0.5929743 0.5929743 0.3140513), wk = 0.0036101 k( 240) = ( 0.5889320 0.5889320 0.3221361), wk = 0.0036101 k( 241) = ( 0.5848896 0.5848896 0.3302208), wk = 0.0036101 k( 242) = ( 0.5808473 0.5808473 0.3383055), wk = 0.0036101 k( 243) = ( 0.5768049 0.5768049 0.3463902), wk = 0.0036101 k( 244) = ( 0.5727625 0.5727625 0.3544750), wk = 0.0036101 k( 245) = ( 0.5687202 0.5687202 0.3625597), wk = 0.0036101 k( 246) = ( 0.5646778 0.5646778 0.3706444), wk = 0.0036101 k( 247) = ( 0.5606354 0.5606354 0.3787291), wk = 0.0036101 k( 248) = ( 0.5565931 0.5565931 0.3868139), wk = 0.0036101 k( 249) = ( 0.5525507 0.5525507 0.3948986), wk = 0.0036101 k( 250) = ( 0.5485083 0.5485083 0.4029833), wk = 0.0036101 k( 251) = ( 0.5444660 0.5444660 0.4110680), wk = 0.0036101 k( 252) = ( 0.5404236 0.5404236 0.4191528), wk = 0.0036101 k( 253) = ( 0.5363813 0.5363813 0.4272375), wk = 0.0036101 k( 254) = ( 0.5323389 0.5323389 0.4353222), wk = 0.0036101 k( 255) = ( 0.5282965 0.5282965 0.4434069), wk = 0.0036101 k( 256) = ( 0.5242542 0.5242542 0.4514917), wk = 0.0036101 k( 257) = ( 0.5202118 0.5202118 0.4595764), wk = 0.0036101 k( 258) = ( 0.5161695 0.5161695 0.4676611), wk = 0.0036101 k( 259) = ( 0.5121271 0.5121271 0.4757458), wk = 0.0036101 k( 260) = ( 0.5080847 0.5080847 0.4838306), wk = 0.0036101 k( 261) = ( 0.5040424 0.5040424 0.4919153), wk = 0.0036101 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036101 k( 263) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0036101 k( 264) = ( 0.5225217 0.0244534 0.0244534), wk = 0.0036101 k( 265) = ( 0.5450435 0.0489068 0.0489068), wk = 0.0036101 k( 266) = ( 0.5675652 0.0733603 0.0733603), wk = 0.0036101 k( 267) = ( 0.5900869 0.0978137 0.0978137), wk = 0.0036101 k( 268) = ( 0.6126087 0.1222671 0.1222671), wk = 0.0036101 k( 269) = ( 0.6351304 0.1467205 0.1467205), wk = 0.0036101 k( 270) = ( 0.6576521 0.1711739 0.1711739), wk = 0.0036101 k( 271) = ( 0.6801739 0.1956273 0.1956274), wk = 0.0036101 k( 272) = ( 0.7026956 0.2200808 0.2200808), wk = 0.0036101 k( 273) = ( 0.7252173 0.2445342 0.2445342), wk = 0.0036101 k( 274) = ( 0.7477391 0.2689876 0.2689876), wk = 0.0036101 k( 275) = ( 0.7702608 0.2934410 0.2934410), wk = 0.0036101 k( 276) = ( 0.7927825 0.3178944 0.3178944), wk = 0.0036101 k( 277) = ( 0.8153043 0.3423479 0.3423479), wk = 0.0036101 Dense grid: 56617 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 36207 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 254, 38) NL pseudopotentials 0.26 Mb ( 127, 136) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1572) G-vector shells 0.01 Mb ( 1304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 254, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.16 Mb ( 136, 2, 38) The potential is recalculated from file : ./TlSbTe2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 6.9 secs Computing kpt #: 8 total cpu time spent up to now is 7.4 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.9 secs Computing kpt #: 12 total cpu time spent up to now is 9.5 secs Computing kpt #: 13 total cpu time spent up to now is 10.0 secs Computing kpt #: 14 total cpu time spent up to now is 10.5 secs Computing kpt #: 15 total cpu time spent up to now is 11.1 secs Computing kpt #: 16 total cpu time spent up to now is 11.6 secs Computing kpt #: 17 total cpu time spent up to now is 12.1 secs Computing kpt #: 18 total cpu time spent up to now is 12.6 secs Computing kpt #: 19 total cpu time spent up to now is 13.2 secs Computing kpt #: 20 total cpu time spent up to now is 13.7 secs Computing kpt #: 21 total cpu time spent up to now is 14.2 secs Computing kpt #: 22 total cpu time spent up to now is 14.8 secs Computing kpt #: 23 total cpu time spent up to now is 15.3 secs Computing kpt #: 24 total cpu time spent up to now is 15.8 secs Computing kpt #: 25 total cpu time spent up to now is 16.4 secs Computing kpt #: 26 total cpu time spent up to now is 16.9 secs Computing kpt #: 27 total cpu time spent up to now is 17.4 secs Computing kpt #: 28 total cpu time spent up to now is 18.0 secs Computing kpt #: 29 total cpu time spent up to now is 18.5 secs Computing kpt #: 30 total cpu time spent up to now is 19.1 secs Computing kpt #: 31 total cpu time spent up to now is 19.6 secs Computing kpt #: 32 total cpu time spent up to now is 20.1 secs Computing kpt #: 33 total cpu time spent up to now is 20.7 secs Computing kpt #: 34 total cpu time spent up to now is 21.2 secs Computing kpt #: 35 total cpu time spent up to now is 21.7 secs Computing kpt #: 36 total cpu time spent up to now is 22.3 secs Computing kpt #: 37 total cpu time spent up to now is 22.8 secs Computing kpt #: 38 total cpu time spent up to now is 23.4 secs Computing kpt #: 39 total cpu time spent up to now is 23.9 secs Computing kpt #: 40 total cpu time spent up to now is 24.5 secs Computing kpt #: 41 total cpu time spent up to now is 25.0 secs Computing kpt #: 42 total cpu time spent up to now is 25.5 secs Computing kpt #: 43 total cpu time spent up to now is 26.1 secs Computing kpt #: 44 total cpu time spent up to now is 26.6 secs Computing kpt #: 45 total cpu time spent up to now is 27.1 secs Computing kpt #: 46 total cpu time spent up to now is 27.7 secs Computing kpt #: 47 total cpu time spent up to now is 28.2 secs Computing kpt #: 48 total cpu time spent up to now is 28.7 secs Computing kpt #: 49 total cpu time spent up to now is 29.3 secs Computing kpt #: 50 total cpu time spent up to now is 29.8 secs Computing kpt #: 51 total cpu time spent up to now is 30.4 secs Computing kpt #: 52 total cpu time spent up to now is 30.9 secs Computing kpt #: 53 total cpu time spent up to now is 31.5 secs Computing kpt #: 54 total cpu time spent up to now is 32.0 secs Computing kpt #: 55 total cpu time spent up to now is 32.5 secs Computing kpt #: 56 total cpu time spent up to now is 33.0 secs Computing kpt #: 57 total cpu time spent up to now is 33.6 secs Computing kpt #: 58 total cpu time spent up to now is 34.1 secs Computing kpt #: 59 total cpu time spent up to now is 34.6 secs Computing kpt #: 60 total cpu time spent up to now is 35.1 secs Computing kpt #: 61 total cpu time spent up to now is 35.6 secs Computing kpt #: 62 total cpu time spent up to now is 36.2 secs Computing kpt #: 63 total cpu time spent up to now is 36.7 secs Computing kpt #: 64 total cpu time spent up to now is 37.2 secs Computing kpt #: 65 total cpu time spent up to now is 37.7 secs Computing kpt #: 66 total cpu time spent up to now is 38.3 secs Computing kpt #: 67 total cpu time spent up to now is 38.9 secs Computing kpt #: 68 total cpu time spent up to now is 39.5 secs Computing kpt #: 69 total cpu time spent up to now is 40.0 secs Computing kpt #: 70 total cpu time spent up to now is 40.6 secs Computing kpt #: 71 total cpu time spent up to now is 41.1 secs Computing kpt #: 72 total cpu time spent up to now is 41.6 secs Computing kpt #: 73 total cpu time spent up to now is 42.2 secs Computing kpt #: 74 total cpu time spent up to now is 42.8 secs Computing kpt #: 75 total cpu time spent up to now is 43.3 secs Computing kpt #: 76 total cpu time spent up to now is 43.9 secs Computing kpt #: 77 total cpu time spent up to now is 44.4 secs Computing kpt #: 78 total cpu time spent up to now is 45.0 secs Computing kpt #: 79 total cpu time spent up to now is 45.5 secs Computing kpt #: 80 total cpu time spent up to now is 46.1 secs Computing kpt #: 81 total cpu time spent up to now is 46.6 secs Computing kpt #: 82 total cpu time spent up to now is 47.2 secs Computing kpt #: 83 total cpu time spent up to now is 47.7 secs Computing kpt #: 84 total cpu time spent up to now is 48.3 secs Computing kpt #: 85 total cpu time spent up to now is 48.8 secs Computing kpt #: 86 total cpu time spent up to now is 49.3 secs Computing kpt #: 87 total cpu time spent up to now is 49.9 secs Computing kpt #: 88 total cpu time spent up to now is 50.4 secs Computing kpt #: 89 total cpu time spent up to now is 51.0 secs Computing kpt #: 90 total cpu time spent up to now is 51.5 secs Computing kpt #: 91 total cpu time spent up to now is 52.0 secs Computing kpt #: 92 total cpu time spent up to now is 52.6 secs Computing kpt #: 93 total cpu time spent up to now is 53.1 secs Computing kpt #: 94 total cpu time spent up to now is 53.6 secs Computing kpt #: 95 total cpu time spent up to now is 54.1 secs Computing kpt #: 96 total cpu time spent up to now is 54.7 secs Computing kpt #: 97 total cpu time spent up to now is 55.2 secs Computing kpt #: 98 total cpu time spent up to now is 55.7 secs Computing kpt #: 99 total cpu time spent up to now is 56.3 secs Computing kpt #: 100 total cpu time spent up to now is 56.8 secs Computing kpt #: 101 total cpu time spent up to now is 57.3 secs Computing kpt #: 102 total cpu time spent up to now is 57.8 secs Computing kpt #: 103 total cpu time spent up to now is 58.4 secs Computing kpt #: 104 total cpu time spent up to now is 58.9 secs Computing kpt #: 105 total cpu time spent up to now is 59.4 secs Computing kpt #: 106 total cpu time spent up to now is 59.9 secs Computing kpt #: 107 total cpu time spent up to now is 60.4 secs Computing kpt #: 108 total cpu time spent up to now is 61.0 secs Computing kpt #: 109 total cpu time spent up to now is 61.5 secs Computing kpt #: 110 total cpu time spent up to now is 62.0 secs Computing kpt #: 111 total cpu time spent up to now is 62.5 secs Computing kpt #: 112 total cpu time spent up to now is 63.0 secs Computing kpt #: 113 total cpu time spent up to now is 63.5 secs Computing kpt #: 114 total cpu time spent up to now is 64.1 secs Computing kpt #: 115 total cpu time spent up to now is 64.6 secs Computing kpt #: 116 total cpu time spent up to now is 65.1 secs Computing kpt #: 117 total cpu time spent up to now is 65.6 secs Computing kpt #: 118 total cpu time spent up to now is 66.1 secs Computing kpt #: 119 total cpu time spent up to now is 66.6 secs Computing kpt #: 120 total cpu time spent up to now is 67.1 secs Computing kpt #: 121 total cpu time spent up to now is 67.6 secs Computing kpt #: 122 total cpu time spent up to now is 68.1 secs Computing kpt #: 123 total cpu time spent up to now is 68.9 secs Computing kpt #: 124 total cpu time spent up to now is 69.6 secs Computing kpt #: 125 total cpu time spent up to now is 70.2 secs Computing kpt #: 126 total cpu time spent up to now is 70.7 secs Computing kpt #: 127 total cpu time spent up to now is 71.2 secs Computing kpt #: 128 total cpu time spent up to now is 71.7 secs Computing kpt #: 129 total cpu time spent up to now is 72.2 secs Computing kpt #: 130 total cpu time spent up to now is 72.8 secs Computing kpt #: 131 total cpu time spent up to now is 73.3 secs Computing kpt #: 132 total cpu time spent up to now is 73.9 secs Computing kpt #: 133 total cpu time spent up to now is 74.4 secs Computing kpt #: 134 total cpu time spent up to now is 74.9 secs Computing kpt #: 135 total cpu time spent up to now is 75.4 secs Computing kpt #: 136 total cpu time spent up to now is 75.9 secs Computing kpt #: 137 total cpu time spent up to now is 76.4 secs Computing kpt #: 138 total cpu time spent up to now is 76.9 secs Computing kpt #: 139 total cpu time spent up to now is 77.4 secs Computing kpt #: 140 total cpu time spent up to now is 77.9 secs Computing kpt #: 141 total cpu time spent up to now is 78.4 secs Computing kpt #: 142 total cpu time spent up to now is 78.9 secs Computing kpt #: 143 total cpu time spent up to now is 79.3 secs Computing kpt #: 144 total cpu time spent up to now is 79.9 secs Computing kpt #: 145 total cpu time spent up to now is 80.4 secs Computing kpt #: 146 total cpu time spent up to now is 80.9 secs Computing kpt #: 147 total cpu time spent up to now is 81.4 secs Computing kpt #: 148 total cpu time spent up to now is 81.9 secs Computing kpt #: 149 total cpu time spent up to now is 82.4 secs Computing kpt #: 150 total cpu time spent up to now is 82.9 secs Computing kpt #: 151 total cpu time spent up to now is 83.4 secs Computing kpt #: 152 total cpu time spent up to now is 83.9 secs Computing kpt #: 153 total cpu time spent up to now is 84.4 secs Computing kpt #: 154 total cpu time spent up to now is 85.0 secs Computing kpt #: 155 total cpu time spent up to now is 85.5 secs Computing kpt #: 156 total cpu time spent up to now is 86.0 secs Computing kpt #: 157 total cpu time spent up to now is 86.6 secs Computing kpt #: 158 total cpu time spent up to now is 87.1 secs Computing kpt #: 159 total cpu time spent up to now is 87.7 secs Computing kpt #: 160 total cpu time spent up to now is 88.2 secs Computing kpt #: 161 total cpu time spent up to now is 88.8 secs Computing kpt #: 162 total cpu time spent up to now is 89.4 secs Computing kpt #: 163 total cpu time spent up to now is 89.9 secs Computing kpt #: 164 total cpu time spent up to now is 90.5 secs Computing kpt #: 165 total cpu time spent up to now is 91.2 secs Computing kpt #: 166 total cpu time spent up to now is 91.8 secs Computing kpt #: 167 total cpu time spent up to now is 92.4 secs Computing kpt #: 168 total cpu time spent up to now is 93.1 secs Computing kpt #: 169 total cpu time spent up to now is 93.7 secs Computing kpt #: 170 total cpu time spent up to now is 94.3 secs Computing kpt #: 171 total cpu time spent up to now is 94.9 secs Computing kpt #: 172 total cpu time spent up to now is 95.5 secs Computing kpt #: 173 total cpu time spent up to now is 96.2 secs Computing kpt #: 174 total cpu time spent up to now is 96.8 secs Computing kpt #: 175 total cpu time spent up to now is 97.4 secs Computing kpt #: 176 total cpu time spent up to now is 98.0 secs Computing kpt #: 177 total cpu time spent up to now is 98.7 secs Computing kpt #: 178 total cpu time spent up to now is 99.3 secs Computing kpt #: 179 total cpu time spent up to now is 99.9 secs Computing kpt #: 180 total cpu time spent up to now is 100.6 secs Computing kpt #: 181 total cpu time spent up to now is 101.2 secs Computing kpt #: 182 total cpu time spent up to now is 101.9 secs Computing kpt #: 183 total cpu time spent up to now is 102.5 secs Computing kpt #: 184 total cpu time spent up to now is 103.2 secs Computing kpt #: 185 total cpu time spent up to now is 103.8 secs Computing kpt #: 186 total cpu time spent up to now is 104.5 secs Computing kpt #: 187 total cpu time spent up to now is 105.1 secs Computing kpt #: 188 total cpu time spent up to now is 105.8 secs Computing kpt #: 189 total cpu time spent up to now is 106.3 secs Computing kpt #: 190 total cpu time spent up to now is 106.9 secs Computing kpt #: 191 total cpu time spent up to now is 107.4 secs Computing kpt #: 192 total cpu time spent up to now is 108.0 secs Computing kpt #: 193 total cpu time spent up to now is 108.5 secs Computing kpt #: 194 total cpu time spent up to now is 109.1 secs Computing kpt #: 195 total cpu time spent up to now is 109.6 secs Computing kpt #: 196 total cpu time spent up to now is 110.2 secs Computing kpt #: 197 total cpu time spent up to now is 110.7 secs Computing kpt #: 198 total cpu time spent up to now is 111.2 secs Computing kpt #: 199 total cpu time spent up to now is 111.8 secs Computing kpt #: 200 total cpu time spent up to now is 112.3 secs Computing kpt #: 201 total cpu time spent up to now is 112.8 secs Computing kpt #: 202 total cpu time spent up to now is 113.4 secs Computing kpt #: 203 total cpu time spent up to now is 113.9 secs Computing kpt #: 204 total cpu time spent up to now is 114.4 secs Computing kpt #: 205 total cpu time spent up to now is 115.0 secs Computing kpt #: 206 total cpu time spent up to now is 115.5 secs Computing kpt #: 207 total cpu time spent up to now is 116.0 secs Computing kpt #: 208 total cpu time spent up to now is 116.5 secs Computing kpt #: 209 total cpu time spent up to now is 117.0 secs Computing kpt #: 210 total cpu time spent up to now is 117.6 secs Computing kpt #: 211 total cpu time spent up to now is 118.1 secs Computing kpt #: 212 total cpu time spent up to now is 118.6 secs Computing kpt #: 213 total cpu time spent up to now is 119.1 secs Computing kpt #: 214 total cpu time spent up to now is 119.6 secs Computing kpt #: 215 total cpu time spent up to now is 120.1 secs Computing kpt #: 216 total cpu time spent up to now is 120.6 secs Computing kpt #: 217 total cpu time spent up to now is 121.1 secs Computing kpt #: 218 total cpu time spent up to now is 121.6 secs Computing kpt #: 219 total cpu time spent up to now is 122.1 secs Computing kpt #: 220 total cpu time spent up to now is 122.6 secs Computing kpt #: 221 total cpu time spent up to now is 123.2 secs Computing kpt #: 222 total cpu time spent up to now is 123.7 secs Computing kpt #: 223 total cpu time spent up to now is 124.2 secs Computing kpt #: 224 total cpu time spent up to now is 124.8 secs Computing kpt #: 225 total cpu time spent up to now is 125.3 secs Computing kpt #: 226 total cpu time spent up to now is 125.8 secs Computing kpt #: 227 total cpu time spent up to now is 126.4 secs Computing kpt #: 228 total cpu time spent up to now is 126.9 secs Computing kpt #: 229 total cpu time spent up to now is 127.5 secs Computing kpt #: 230 total cpu time spent up to now is 128.1 secs Computing kpt #: 231 total cpu time spent up to now is 128.6 secs Computing kpt #: 232 total cpu time spent up to now is 129.2 secs Computing kpt #: 233 total cpu time spent up to now is 129.7 secs Computing kpt #: 234 total cpu time spent up to now is 130.3 secs Computing kpt #: 235 total cpu time spent up to now is 130.9 secs Computing kpt #: 236 total cpu time spent up to now is 131.4 secs Computing kpt #: 237 total cpu time spent up to now is 132.0 secs Computing kpt #: 238 total cpu time spent up to now is 132.6 secs Computing kpt #: 239 total cpu time spent up to now is 133.1 secs Computing kpt #: 240 total cpu time spent up to now is 133.7 secs Computing kpt #: 241 total cpu time spent up to now is 134.2 secs Computing kpt #: 242 total cpu time spent up to now is 134.8 secs Computing kpt #: 243 total cpu time spent up to now is 135.4 secs Computing kpt #: 244 total cpu time spent up to now is 135.9 secs Computing kpt #: 245 total cpu time spent up to now is 136.5 secs Computing kpt #: 246 total cpu time spent up to now is 137.0 secs Computing kpt #: 247 total cpu time spent up to now is 137.6 secs Computing kpt #: 248 total cpu time spent up to now is 138.1 secs Computing kpt #: 249 total cpu time spent up to now is 138.6 secs Computing kpt #: 250 total cpu time spent up to now is 139.2 secs Computing kpt #: 251 total cpu time spent up to now is 139.7 secs Computing kpt #: 252 total cpu time spent up to now is 140.2 secs Computing kpt #: 253 total cpu time spent up to now is 140.8 secs Computing kpt #: 254 total cpu time spent up to now is 141.3 secs Computing kpt #: 255 total cpu time spent up to now is 141.8 secs Computing kpt #: 256 total cpu time spent up to now is 142.4 secs Computing kpt #: 257 total cpu time spent up to now is 142.9 secs Computing kpt #: 258 total cpu time spent up to now is 143.8 secs Computing kpt #: 259 total cpu time spent up to now is 144.3 secs Computing kpt #: 260 total cpu time spent up to now is 144.8 secs Computing kpt #: 261 total cpu time spent up to now is 145.3 secs Computing kpt #: 262 total cpu time spent up to now is 145.8 secs Computing kpt #: 263 total cpu time spent up to now is 146.4 secs Computing kpt #: 264 total cpu time spent up to now is 146.9 secs Computing kpt #: 265 total cpu time spent up to now is 147.5 secs Computing kpt #: 266 total cpu time spent up to now is 148.0 secs Computing kpt #: 267 total cpu time spent up to now is 148.6 secs Computing kpt #: 268 total cpu time spent up to now is 149.1 secs Computing kpt #: 269 total cpu time spent up to now is 149.7 secs Computing kpt #: 270 total cpu time spent up to now is 150.3 secs Computing kpt #: 271 total cpu time spent up to now is 150.9 secs Computing kpt #: 272 total cpu time spent up to now is 151.4 secs Computing kpt #: 273 total cpu time spent up to now is 152.0 secs Computing kpt #: 274 total cpu time spent up to now is 152.5 secs Computing kpt #: 275 total cpu time spent up to now is 153.1 secs Computing kpt #: 276 total cpu time spent up to now is 153.6 secs Computing kpt #: 277 total cpu time spent up to now is 154.1 secs ethr = 3.33E-08, avg # of iterations = 17.7 total cpu time spent up to now is 154.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4525 PWs) bands (ev): -5.9477 -5.9477 -5.6901 -5.6901 -5.6611 -5.6611 -4.4523 -4.4523 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8379 -1.8379 1.7482 1.7482 4.0626 4.0626 4.8543 4.8543 4.9650 4.9650 5.1399 5.1399 5.7523 5.7523 6.6684 6.6684 6.9710 6.9710 7.3956 7.3956 7.7614 7.7614 10.0238 10.0238 k = 0.0119-0.0195-0.0119 ( 4536 PWs) bands (ev): -5.9466 -5.9466 -5.6902 -5.6902 -5.6611 -5.6611 -4.4519 -4.4519 -3.5427 -3.5427 -3.5041 -3.5041 -3.4935 -3.4935 -1.8374 -1.8374 1.7437 1.7437 4.0636 4.0636 4.8535 4.8535 4.9550 4.9550 5.1435 5.1435 5.7390 5.7390 6.6676 6.6676 6.9684 6.9684 7.4113 7.4113 7.7740 7.7740 10.0187 10.0187 k = 0.0238-0.0390-0.0237 ( 4538 PWs) bands (ev): -5.9432 -5.9432 -5.6902 -5.6902 -5.6612 -5.6612 -4.4507 -4.4507 -3.5422 -3.5422 -3.5036 -3.5036 -3.4933 -3.4933 -1.8359 -1.8359 1.7306 1.7306 4.0664 4.0664 4.8507 4.8507 4.9262 4.9262 5.1528 5.1528 5.7027 5.7027 6.6575 6.6575 6.9715 6.9715 7.4513 7.4513 7.8119 7.8119 10.0035 10.0035 k = 0.0357-0.0585-0.0356 ( 4536 PWs) bands (ev): -5.9376 -5.9376 -5.6904 -5.6904 -5.6613 -5.6613 -4.4487 -4.4487 -3.5414 -3.5414 -3.5029 -3.5029 -3.4930 -3.4930 -1.8336 -1.8336 1.7092 1.7092 4.0705 4.0705 4.8443 4.8443 4.8815 4.8815 5.1655 5.1655 5.6522 5.6522 6.6265 6.6265 6.9971 6.9971 7.5034 7.5034 7.8744 7.8744 9.9785 9.9785 k = 0.0476-0.0780-0.0474 ( 4535 PWs) bands (ev): -5.9297 -5.9297 -5.6906 -5.6906 -5.6614 -5.6614 -4.4459 -4.4459 -3.5404 -3.5404 -3.5018 -3.5018 -3.4925 -3.4925 -1.8303 -1.8303 1.6801 1.6801 4.0751 4.0751 4.8141 4.8141 4.8405 4.8405 5.1808 5.1808 5.5973 5.5973 6.5748 6.5748 7.0464 7.0464 7.5598 7.5598 7.9583 7.9583 9.9446 9.9446 k = 0.0595-0.0975-0.0593 ( 4531 PWs) bands (ev): -5.9197 -5.9197 -5.6908 -5.6908 -5.6615 -5.6615 -4.4423 -4.4423 -3.5391 -3.5391 -3.5005 -3.5005 -3.4918 -3.4918 -1.8263 -1.8263 1.6442 1.6442 4.0790 4.0790 4.7382 4.7382 4.8239 4.8239 5.1992 5.1992 5.5458 5.5458 6.5106 6.5106 7.1107 7.1107 7.6184 7.6184 8.0569 8.0569 9.9032 9.9032 k = 0.0714-0.1170-0.0711 ( 4522 PWs) bands (ev): -5.9075 -5.9075 -5.6911 -5.6911 -5.6616 -5.6616 -4.4379 -4.4379 -3.5377 -3.5377 -3.4991 -3.4991 -3.4907 -3.4907 -1.8216 -1.8216 1.6022 1.6022 4.0814 4.0814 4.6445 4.6445 4.8038 4.8038 5.2215 5.2215 5.5027 5.5027 6.4405 6.4405 7.1825 7.1825 7.6796 7.6796 8.1624 8.1624 9.8570 9.8570 k = 0.0833-0.1365-0.0830 ( 4526 PWs) bands (ev): -5.8933 -5.8933 -5.6914 -5.6914 -5.6615 -5.6615 -4.4329 -4.4329 -3.5362 -3.5362 -3.4977 -3.4977 -3.4890 -3.4890 -1.8163 -1.8163 1.5553 1.5553 4.0810 4.0810 4.5367 4.5367 4.7788 4.7788 5.2468 5.2468 5.4704 5.4704 6.3686 6.3686 7.2573 7.2573 7.7445 7.7445 8.2657 8.2657 9.8104 9.8104 k = 0.0952-0.1560-0.0948 ( 4520 PWs) bands (ev): -5.8772 -5.8772 -5.6917 -5.6917 -5.6611 -5.6611 -4.4271 -4.4271 -3.5347 -3.5347 -3.4964 -3.4964 -3.4865 -3.4865 -1.8106 -1.8106 1.5043 1.5043 4.0767 4.0767 4.4181 4.4181 4.7498 4.7498 5.2709 5.2709 5.4523 5.4523 6.2971 6.2971 7.3328 7.3328 7.8132 7.8132 8.3568 8.3568 9.7702 9.7702 k = 0.1071-0.1755-0.1067 ( 4522 PWs) bands (ev): -5.8593 -5.8593 -5.6921 -5.6921 -5.6604 -5.6604 -4.4207 -4.4207 -3.5333 -3.5333 -3.4953 -3.4953 -3.4833 -3.4833 -1.8047 -1.8047 1.4504 1.4504 4.0664 4.0664 4.2933 4.2933 4.7179 4.7179 5.2852 5.2852 5.4541 5.4541 6.2275 6.2275 7.4078 7.4078 7.8854 7.8854 8.4247 8.4247 9.7454 9.7454 k = 0.1190-0.1951-0.1185 ( 4524 PWs) bands (ev): -5.8398 -5.8398 -5.6923 -5.6923 -5.6592 -5.6592 -4.4136 -4.4136 -3.5319 -3.5319 -3.4943 -3.4943 -3.4793 -3.4793 -1.7988 -1.7988 1.3943 1.3943 4.0423 4.0423 4.1727 4.1727 4.6842 4.6842 5.2834 5.2834 5.4789 5.4789 6.1612 6.1612 7.4818 7.4818 7.9606 7.9606 8.4590 8.4590 9.7453 9.7453 k = 0.1310-0.2146-0.1304 ( 4516 PWs) bands (ev): -5.8193 -5.8193 -5.6924 -5.6924 -5.6570 -5.6570 -4.4060 -4.4060 -3.5307 -3.5307 -3.4934 -3.4934 -3.4746 -3.4746 -1.7932 -1.7932 1.3371 1.3371 3.9712 3.9712 4.0919 4.0919 4.6496 4.6496 5.2686 5.2686 5.5198 5.5198 6.0998 6.0998 7.5546 7.5546 8.0375 8.0375 8.4539 8.4539 9.7749 9.7749 k = 0.1429-0.2341-0.1423 ( 4519 PWs) bands (ev): -5.7984 -5.7984 -5.6923 -5.6923 -5.6534 -5.6534 -4.3979 -4.3979 -3.5296 -3.5296 -3.4925 -3.4925 -3.4694 -3.4694 -1.7882 -1.7882 1.2795 1.2795 3.8486 3.8486 4.0572 4.0572 4.6149 4.6149 5.2463 5.2463 5.5666 5.5666 6.0457 6.0457 7.6262 7.6262 8.1142 8.1142 8.4122 8.4122 9.8312 9.8312 k = 0.1548-0.2536-0.1541 ( 4522 PWs) bands (ev): -5.7782 -5.7782 -5.6918 -5.6918 -5.6473 -5.6473 -4.3892 -4.3892 -3.5286 -3.5286 -3.4916 -3.4916 -3.4637 -3.4637 -1.7840 -1.7840 1.2225 1.2225 3.7129 3.7129 4.0320 4.0320 4.5806 4.5806 5.2196 5.2196 5.6096 5.6096 6.0034 6.0034 7.6963 7.6963 8.1840 8.1840 8.3476 8.3476 9.9042 9.9042 k = 0.1667-0.2731-0.1660 ( 4518 PWs) bands (ev): -5.7604 -5.7604 -5.6907 -5.6907 -5.6374 -5.6374 -4.3802 -4.3802 -3.5278 -3.5278 -3.4906 -3.4906 -3.4575 -3.4575 -1.7810 -1.7810 1.1667 1.1667 3.5752 3.5752 4.0069 4.0069 4.5471 4.5471 5.1898 5.1898 5.6383 5.6383 5.9799 5.9799 7.7646 7.7646 8.1969 8.1969 8.3198 8.3198 9.9805 9.9805 k = 0.1786-0.2926-0.1778 ( 4516 PWs) bands (ev): -5.7465 -5.7465 -5.6891 -5.6891 -5.6219 -5.6219 -4.3708 -4.3708 -3.5271 -3.5271 -3.4896 -3.4896 -3.4509 -3.4509 -1.7796 -1.7796 1.1128 1.1128 3.4382 3.4382 3.9803 3.9803 4.5147 4.5147 5.1575 5.1575 5.6437 5.6437 5.9808 5.9808 7.8301 7.8301 8.1137 8.1137 8.3775 8.3775 10.0475 10.0475 k = 0.1905-0.3121-0.1897 ( 4506 PWs) bands (ev): -5.7374 -5.7374 -5.6873 -5.6873 -5.5999 -5.5999 -4.3610 -4.3610 -3.5265 -3.5265 -3.4885 -3.4885 -3.4440 -3.4440 -1.7802 -1.7802 1.0615 1.0615 3.3035 3.3035 3.9519 3.9519 4.4835 4.4835 5.1233 5.1233 5.6260 5.6260 6.0024 6.0024 7.8870 7.8870 8.0178 8.0178 8.4506 8.4506 10.0970 10.0970 k = 0.2024-0.3316-0.2015 ( 4512 PWs) bands (ev): -5.7321 -5.7321 -5.6856 -5.6856 -5.5719 -5.5719 -4.3511 -4.3511 -3.5260 -3.5260 -3.4874 -3.4874 -3.4369 -3.4369 -1.7831 -1.7831 1.0134 1.0134 3.1720 3.1720 3.9221 3.9221 4.4536 4.4536 5.0874 5.0874 5.5934 5.5934 6.0321 6.0321 7.8771 7.8771 7.9886 7.9886 8.5246 8.5246 10.1272 10.1272 k = 0.2143-0.3511-0.2134 ( 4514 PWs) bands (ev): -5.7295 -5.7295 -5.6841 -5.6841 -5.5392 -5.5392 -4.3411 -4.3411 -3.5256 -3.5256 -3.4862 -3.4862 -3.4296 -3.4296 -1.7887 -1.7887 0.9690 0.9690 3.0446 3.0446 3.8910 3.8910 4.4251 4.4251 5.0500 5.0500 5.5535 5.5535 6.0575 6.0575 7.7974 7.7974 8.0386 8.0386 8.5968 8.5968 10.1415 10.1415 k = 0.2262-0.3706-0.2252 ( 4517 PWs) bands (ev): -5.7285 -5.7285 -5.6830 -5.6830 -5.5026 -5.5026 -4.3309 -4.3309 -3.5253 -3.5253 -3.4850 -3.4850 -3.4220 -3.4220 -1.7974 -1.7974 0.9286 0.9286 2.9220 2.9220 3.8591 3.8591 4.3979 4.3979 5.0115 5.0115 5.5105 5.5105 6.0685 6.0685 7.7272 7.7272 8.0960 8.0960 8.6661 8.6661 10.1450 10.1450 k = 0.2381-0.3901-0.2371 ( 4525 PWs) bands (ev): -5.7285 -5.7285 -5.6820 -5.6820 -5.4630 -5.4630 -4.3209 -4.3209 -3.5251 -3.5251 -3.4838 -3.4838 -3.4144 -3.4144 -1.8094 -1.8094 0.8925 0.8925 2.8048 2.8048 3.8267 3.8267 4.3721 4.3721 4.9722 4.9722 5.4668 5.4668 6.0578 6.0578 7.6808 7.6808 8.1526 8.1526 8.7320 8.7320 10.1417 10.1417 k = 0.2500-0.4096-0.2490 ( 4525 PWs) bands (ev): -5.7291 -5.7291 -5.6812 -5.6812 -5.4209 -5.4209 -4.3109 -4.3109 -3.5249 -3.5249 -3.4825 -3.4825 -3.4067 -3.4067 -1.8249 -1.8249 0.8608 0.8608 2.6937 2.6937 3.7940 3.7940 4.3476 4.3476 4.9322 4.9322 5.4235 5.4235 6.0212 6.0212 7.6633 7.6633 8.2070 8.2070 8.7940 8.7940 10.1346 10.1346 k = 0.2619-0.4291-0.2608 ( 4528 PWs) bands (ev): -5.7300 -5.7300 -5.6806 -5.6806 -5.3767 -5.3767 -4.3012 -4.3012 -3.5248 -3.5248 -3.4812 -3.4812 -3.3989 -3.3989 -1.8443 -1.8443 0.8336 0.8336 2.5895 2.5895 3.7615 3.7615 4.3243 4.3243 4.8919 4.8919 5.3812 5.3812 5.9582 5.9582 7.6758 7.6758 8.2588 8.2588 8.8519 8.8519 10.1254 10.1254 k = 0.2738-0.4486-0.2727 ( 4526 PWs) bands (ev): -5.7312 -5.7312 -5.6800 -5.6800 -5.3305 -5.3305 -4.2918 -4.2918 -3.5247 -3.5247 -3.4800 -3.4800 -3.3911 -3.3911 -1.8674 -1.8674 0.8106 0.8106 2.4929 2.4929 3.7293 3.7293 4.3021 4.3021 4.8516 4.8516 5.3402 5.3402 5.8716 5.8716 7.7154 7.7154 8.3078 8.3078 8.9054 8.9054 10.1153 10.1153 k = 0.2857-0.4681-0.2845 ( 4531 PWs) bands (ev): -5.7325 -5.7325 -5.6795 -5.6795 -5.2828 -5.2828 -4.2829 -4.2829 -3.5247 -3.5247 -3.4787 -3.4787 -3.3833 -3.3833 -1.8942 -1.8942 0.7914 0.7914 2.4047 2.4047 3.6978 3.6978 4.2810 4.2810 4.8113 4.8113 5.3006 5.3006 5.7664 5.7664 7.7777 7.7777 8.3538 8.3538 8.9546 8.9546 10.1048 10.1048 k = 0.2976-0.4876-0.2964 ( 4539 PWs) bands (ev): -5.7338 -5.7338 -5.6791 -5.6791 -5.2335 -5.2335 -4.2747 -4.2747 -3.5247 -3.5247 -3.4775 -3.4775 -3.3756 -3.3756 -1.9247 -1.9247 0.7754 0.7754 2.3257 2.3257 3.6671 3.6671 4.2609 4.2609 4.7715 4.7715 5.2622 5.2622 5.6479 5.6479 7.8577 7.8577 8.3969 8.3969 8.9994 8.9994 10.0944 10.0944 k = 0.3095-0.5071-0.3082 ( 4536 PWs) bands (ev): -5.7351 -5.7351 -5.6787 -5.6787 -5.1831 -5.1831 -4.2671 -4.2671 -3.5248 -3.5248 -3.4764 -3.4764 -3.3680 -3.3680 -1.9584 -1.9584 0.7619 0.7619 2.2567 2.2567 3.6374 3.6374 4.2415 4.2415 4.7321 4.7321 5.2247 5.2247 5.5210 5.5210 7.9509 7.9509 8.4374 8.4374 9.0401 9.0401 10.0843 10.0843 k = 0.3214-0.5266-0.3201 ( 4532 PWs) bands (ev): -5.7365 -5.7365 -5.6784 -5.6784 -5.1315 -5.1315 -4.2605 -4.2605 -3.5248 -3.5248 -3.4752 -3.4752 -3.3605 -3.3605 -1.9951 -1.9951 0.7501 0.7501 2.1986 2.1986 3.6089 3.6089 4.2226 4.2226 4.6934 4.6934 5.1865 5.1865 5.3913 5.3913 8.0535 8.0535 8.4755 8.4755 9.0770 9.0770 10.0745 10.0745 k = 0.3333-0.5462-0.3319 ( 4527 PWs) bands (ev): -5.7378 -5.7378 -5.6781 -5.6781 -5.0791 -5.0791 -4.2549 -4.2549 -3.5249 -3.5249 -3.4742 -3.4742 -3.3531 -3.3531 -2.0343 -2.0343 0.7391 0.7391 2.1521 2.1521 3.5817 3.5817 4.2040 4.2040 4.6553 4.6553 5.1412 5.1412 5.2683 5.2683 8.1620 8.1620 8.5122 8.5122 9.1102 9.1102 10.0651 10.0651 k = 0.3452-0.5657-0.3438 ( 4531 PWs) bands (ev): -5.7390 -5.7390 -5.6778 -5.6778 -5.0261 -5.0261 -4.2505 -4.2505 -3.5250 -3.5250 -3.4732 -3.4732 -3.3460 -3.3460 -2.0754 -2.0754 0.7281 0.7281 2.1177 2.1177 3.5561 3.5561 4.1849 4.1849 4.6180 4.6180 5.0651 5.0651 5.1787 5.1787 8.2722 8.2722 8.5495 8.5495 9.1402 9.1402 10.0563 10.0563 k = 0.3571-0.5852-0.3556 ( 4536 PWs) bands (ev): -5.7402 -5.7402 -5.6776 -5.6776 -4.9727 -4.9727 -4.2476 -4.2476 -3.5251 -3.5251 -3.4724 -3.4724 -3.3391 -3.3391 -2.1177 -2.1177 0.7163 0.7163 2.0960 2.0960 3.5320 3.5320 4.1647 4.1647 4.5810 4.5810 4.9520 4.9520 5.1316 5.1316 8.3779 8.3779 8.5919 8.5919 9.1676 9.1676 10.0480 10.0480 k = 0.3690-0.6047-0.3675 ( 4540 PWs) bands (ev): -5.7414 -5.7414 -5.6773 -5.6773 -4.9191 -4.9191 -4.2463 -4.2463 -3.5253 -3.5253 -3.4716 -3.4716 -3.3325 -3.3325 -2.1608 -2.1608 0.7034 0.7034 2.0867 2.0867 3.5096 3.5096 4.1418 4.1418 4.5440 4.5440 4.8324 4.8324 5.1000 5.1000 8.4671 8.4671 8.6498 8.6498 9.1929 9.1929 10.0405 10.0405 k = 0.3810-0.6242-0.3794 ( 4542 PWs) bands (ev): -5.7424 -5.7424 -5.6771 -5.6771 -4.8657 -4.8657 -4.2469 -4.2469 -3.5254 -3.5254 -3.4709 -3.4709 -3.3262 -3.3262 -2.2037 -2.2037 0.6893 0.6893 2.0895 2.0895 3.4890 3.4890 4.1141 4.1141 4.5057 4.5057 4.7208 4.7208 5.0740 5.0740 8.5281 8.5281 8.7331 8.7331 9.2170 9.2170 10.0338 10.0338 k = 0.3929-0.6437-0.3912 ( 4538 PWs) bands (ev): -5.7434 -5.7434 -5.6769 -5.6769 -4.8127 -4.8127 -4.2495 -4.2495 -3.5255 -3.5255 -3.4704 -3.4704 -3.3203 -3.3203 -2.2458 -2.2458 0.6740 0.6740 2.1035 2.1035 3.4703 3.4703 4.0785 4.0785 4.4644 4.4644 4.6258 4.6258 5.0515 5.0515 8.5657 8.5657 8.8348 8.8348 9.2413 9.2413 10.0283 10.0283 k = 0.4048-0.6632-0.4031 ( 4539 PWs) bands (ev): -5.7442 -5.7442 -5.6768 -5.6768 -4.7605 -4.7605 -4.2544 -4.2544 -3.5257 -3.5257 -3.4699 -3.4699 -3.3148 -3.3148 -2.2863 -2.2863 0.6581 0.6581 2.1275 2.1275 3.4535 3.4535 4.0312 4.0312 4.4195 4.4195 4.5537 4.5537 5.0317 5.0317 8.5910 8.5910 8.9403 8.9403 9.2685 9.2685 10.0242 10.0242 k = 0.4167-0.6827-0.4149 ( 4534 PWs) bands (ev): -5.7450 -5.7450 -5.6766 -5.6766 -4.7093 -4.7093 -4.2618 -4.2618 -3.5258 -3.5258 -3.4696 -3.4696 -3.3098 -3.3098 -2.3244 -2.3244 0.6420 0.6420 2.1597 2.1597 3.4388 3.4388 3.9700 3.9700 4.3758 4.3758 4.5034 4.5034 5.0144 5.0144 8.6096 8.6096 9.0375 9.0375 9.3034 9.3034 10.0220 10.0220 k = 0.4286-0.7022-0.4268 ( 4539 PWs) bands (ev): -5.7457 -5.7457 -5.6765 -5.6765 -4.6597 -4.6597 -4.2719 -4.2719 -3.5259 -3.5259 -3.4693 -3.4693 -3.3053 -3.3053 -2.3594 -2.3594 0.6264 0.6264 2.1981 2.1981 3.4262 3.4262 3.8971 3.8971 4.3403 4.3403 4.4677 4.4677 4.9995 4.9995 8.6240 8.6240 9.1149 9.1149 9.3536 9.3536 10.0225 10.0225 k = 0.4405-0.7217-0.4386 ( 4533 PWs) bands (ev): -5.7462 -5.7462 -5.6764 -5.6764 -4.6120 -4.6120 -4.2850 -4.2850 -3.5261 -3.5261 -3.4691 -3.4691 -3.3014 -3.3014 -2.3905 -2.3905 0.6120 0.6120 2.2403 2.2403 3.4159 3.4159 3.8183 3.8183 4.3151 4.3151 4.4407 4.4407 4.9870 4.9870 8.6352 8.6352 9.1661 9.1661 9.4216 9.4216 10.0266 10.0266 k = 0.4524-0.7412-0.4505 ( 4533 PWs) bands (ev): -5.7467 -5.7467 -5.6763 -5.6763 -4.5666 -4.5666 -4.3010 -4.3010 -3.5262 -3.5262 -3.4690 -3.4690 -3.2982 -3.2982 -2.4170 -2.4170 0.5993 0.5993 2.2831 2.2831 3.4080 3.4080 3.7405 3.7405 4.2985 4.2985 4.4196 4.4196 4.9767 4.9767 8.6439 8.6439 9.1963 9.1963 9.4980 9.4980 10.0355 10.0355 k = 0.4643-0.7607-0.4623 ( 4530 PWs) bands (ev): -5.7470 -5.7470 -5.6762 -5.6762 -4.5242 -4.5242 -4.3201 -4.3201 -3.5263 -3.5263 -3.4690 -3.4690 -3.2956 -3.2956 -2.4383 -2.4383 0.5889 0.5889 2.3230 2.3230 3.4026 3.4026 3.6704 3.6704 4.2881 4.2881 4.4033 4.4033 4.9687 4.9687 8.6505 8.6505 9.2140 9.2140 9.5695 9.5695 10.0502 10.0502 k = 0.4762-0.7802-0.4742 ( 4535 PWs) bands (ev): -5.7473 -5.7473 -5.6762 -5.6762 -4.4856 -4.4856 -4.3417 -4.3417 -3.5264 -3.5264 -3.4689 -3.4689 -3.2937 -3.2937 -2.4540 -2.4540 0.5811 0.5811 2.3559 2.3559 3.3997 3.3997 3.6138 3.6138 4.2821 4.2821 4.3915 4.3915 4.9630 4.9630 8.6550 8.6550 9.2245 9.2245 9.6259 9.6259 10.0696 10.0696 k = 0.4881-0.7997-0.4861 ( 4525 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4532 -4.4532 -4.3637 -4.3637 -3.5264 -3.5264 -3.4689 -3.4689 -3.2926 -3.2926 -2.4635 -2.4635 0.5764 0.5764 2.3779 2.3779 3.3988 3.3988 3.5766 3.5766 4.2790 4.2790 4.3844 4.3844 4.9595 4.9595 8.6577 8.6577 9.2301 9.2301 9.6612 9.6612 10.0882 10.0882 k = 0.5000-0.8192-0.4979 ( 4526 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4373 -4.4373 -4.3761 -4.3761 -3.5264 -3.5264 -3.4689 -3.4689 -3.2922 -3.2922 -2.4667 -2.4667 0.5748 0.5748 2.3856 2.3856 3.3988 3.3988 3.5634 3.5634 4.2780 4.2780 4.3819 4.3819 4.9584 4.9584 8.6586 8.6586 9.2318 9.2318 9.6731 9.6731 10.0963 10.0963 k = 0.5000-0.8192-0.4979 ( 4526 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4373 -4.4373 -4.3761 -4.3761 -3.5264 -3.5264 -3.4689 -3.4689 -3.2922 -3.2922 -2.4667 -2.4667 0.5748 0.5748 2.3856 2.3856 3.3988 3.3988 3.5634 3.5634 4.2780 4.2780 4.3819 4.3819 4.9584 4.9584 8.6586 8.6586 9.2318 9.2318 9.6731 9.6731 10.0963 10.0963 k = 0.5000-0.8061-0.5195 ( 4522 PWs) bands (ev): -5.7474 -5.7474 -5.6762 -5.6762 -4.4369 -4.4369 -4.3753 -4.3753 -3.5263 -3.5263 -3.4689 -3.4689 -3.2922 -3.2922 -2.4673 -2.4673 0.5754 0.5754 2.3867 2.3867 3.3859 3.3859 3.5651 3.5651 4.2175 4.2175 4.4409 4.4409 4.9745 4.9745 8.6479 8.6479 9.1967 9.1967 9.7025 9.7025 10.0954 10.0954 k = 0.5000-0.7930-0.5411 ( 4530 PWs) bands (ev): -5.7472 -5.7472 -5.6765 -5.6765 -4.4355 -4.4355 -4.3732 -4.3732 -3.5261 -3.5261 -3.4690 -3.4690 -3.2923 -3.2923 -2.4691 -2.4691 0.5775 0.5775 2.3899 2.3899 3.3499 3.3499 3.5690 3.5690 4.1213 4.1213 4.5336 4.5336 5.0200 5.0200 8.6164 8.6164 9.1107 9.1107 9.7710 9.7710 10.0931 10.0931 k = 0.5000-0.7798-0.5627 ( 4530 PWs) bands (ev): -5.7467 -5.7467 -5.6769 -5.6769 -4.4333 -4.4333 -4.3697 -4.3697 -3.5256 -3.5256 -3.4691 -3.4691 -3.2925 -3.2925 -2.4721 -2.4721 0.5808 0.5808 2.3953 2.3953 3.2960 3.2960 3.5736 3.5736 4.0191 4.0191 4.6335 4.6335 5.0881 5.0881 8.5659 8.5659 9.0002 9.0002 9.8515 9.8515 10.0911 10.0911 k = 0.5000-0.7667-0.5843 ( 4532 PWs) bands (ev): -5.7461 -5.7461 -5.6774 -5.6774 -4.4302 -4.4302 -4.3648 -4.3648 -3.5249 -3.5249 -3.4692 -3.4692 -3.2928 -3.2928 -2.4763 -2.4763 0.5855 0.5855 2.4027 2.4027 3.2297 3.2297 3.5770 3.5770 3.9160 3.9160 4.7388 4.7388 5.1713 5.1713 8.4989 8.4989 8.8783 8.8783 9.9283 9.9283 10.0929 10.0929 k = 0.5000-0.7536-0.6059 ( 4536 PWs) bands (ev): -5.7453 -5.7453 -5.6782 -5.6782 -4.4262 -4.4262 -4.3586 -4.3586 -3.5239 -3.5239 -3.4693 -3.4693 -3.2931 -3.2931 -2.4819 -2.4819 0.5913 0.5913 2.4123 2.4123 3.1555 3.1555 3.5758 3.5758 3.8173 3.8173 4.8489 4.8489 5.2634 5.2634 8.4184 8.4184 8.7511 8.7511 9.9878 9.9878 10.1068 10.1068 k = 0.5000-0.7404-0.6275 ( 4546 PWs) bands (ev): -5.7444 -5.7444 -5.6791 -5.6791 -4.4214 -4.4214 -4.3513 -4.3513 -3.5226 -3.5226 -3.4694 -3.4694 -3.2936 -3.2936 -2.4887 -2.4887 0.5982 0.5982 2.4240 2.4240 3.0770 3.0770 3.5587 3.5587 3.7355 3.7355 4.9628 4.9628 5.3598 5.3598 8.3274 8.3274 8.6218 8.6218 10.0168 10.0168 10.1439 10.1439 k = 0.5000-0.7273-0.6491 ( 4548 PWs) bands (ev): -5.7433 -5.7433 -5.6801 -5.6801 -4.4158 -4.4158 -4.3428 -4.3428 -3.5210 -3.5210 -3.4694 -3.4694 -3.2941 -3.2941 -2.4969 -2.4969 0.6061 0.6061 2.4378 2.4378 2.9970 2.9970 3.5053 3.5053 3.6925 3.6925 5.0791 5.0791 5.4573 5.4573 8.2289 8.2289 8.4929 8.4929 10.0233 10.0233 10.1956 10.1956 k = 0.5000-0.7142-0.6707 ( 4544 PWs) bands (ev): -5.7421 -5.7421 -5.6813 -5.6813 -4.4093 -4.4093 -4.3334 -4.3334 -3.5190 -3.5190 -3.4695 -3.4695 -3.2947 -3.2947 -2.5066 -2.5066 0.6149 0.6149 2.4535 2.4535 2.9173 2.9173 3.4199 3.4199 3.6848 3.6848 5.1963 5.1963 5.5530 5.5530 8.1258 8.1258 8.3661 8.3661 10.0208 10.0208 10.2481 10.2481 k = 0.5000-0.7011-0.6923 ( 4550 PWs) bands (ev): -5.7408 -5.7408 -5.6826 -5.6826 -4.4021 -4.4021 -4.3232 -4.3232 -3.5165 -3.5165 -3.4694 -3.4694 -3.2955 -3.2955 -2.5178 -2.5178 0.6243 0.6243 2.4710 2.4710 2.8396 2.8396 3.3234 3.3234 3.6923 3.6923 5.3128 5.3128 5.6447 5.6447 8.0206 8.0206 8.2434 8.2434 10.0144 10.0144 10.2964 10.2964 k = 0.5000-0.6879-0.7139 ( 4556 PWs) bands (ev): -5.7393 -5.7393 -5.6840 -5.6840 -4.3942 -4.3942 -4.3123 -4.3123 -3.5134 -3.5134 -3.4692 -3.4692 -3.2963 -3.2963 -2.5304 -2.5304 0.6341 0.6341 2.4902 2.4902 2.7653 2.7653 3.2251 3.2251 3.7065 3.7065 5.4268 5.4268 5.7300 5.7300 7.9157 7.9157 8.1271 8.1271 10.0057 10.0057 10.3390 10.3390 k = 0.5000-0.6748-0.7356 ( 4554 PWs) bands (ev): -5.7377 -5.7377 -5.6855 -5.6855 -4.3856 -4.3856 -4.3009 -4.3009 -3.5098 -3.5098 -3.4689 -3.4689 -3.2974 -3.2974 -2.5446 -2.5446 0.6442 0.6442 2.5102 2.5102 2.6959 2.6959 3.1285 3.1285 3.7245 3.7245 5.5361 5.5361 5.8068 5.8068 7.8137 7.8137 8.0197 8.0197 9.9951 9.9951 10.3756 10.3756 k = 0.5000-0.6617-0.7572 ( 4550 PWs) bands (ev): -5.7360 -5.7360 -5.6871 -5.6871 -4.3764 -4.3764 -4.2893 -4.2893 -3.5056 -3.5056 -3.4682 -3.4682 -3.2986 -3.2986 -2.5603 -2.5603 0.6542 0.6542 2.5281 2.5281 2.6348 2.6348 3.0354 3.0354 3.7453 3.7453 5.6383 5.6383 5.8724 5.8724 7.7170 7.7170 7.9241 7.9241 9.9828 9.9828 10.4062 10.4062 k = 0.5000-0.6485-0.7788 ( 4552 PWs) bands (ev): -5.7342 -5.7342 -5.6888 -5.6888 -4.3667 -4.3667 -4.2778 -4.2778 -3.5008 -3.5008 -3.4671 -3.4671 -3.2999 -3.2999 -2.5775 -2.5775 0.6638 0.6638 2.5277 2.5277 2.5989 2.5989 2.9470 2.9470 3.7682 3.7682 5.7302 5.7302 5.9244 5.9244 7.6286 7.6286 7.8434 7.8434 9.9687 9.9687 10.4310 10.4310 k = 0.5000-0.6354-0.8004 ( 4548 PWs) bands (ev): -5.7324 -5.7324 -5.6906 -5.6906 -4.3564 -4.3564 -4.2665 -4.2665 -3.4956 -3.4956 -3.4652 -3.4652 -3.3015 -3.3015 -2.5962 -2.5962 0.6726 0.6726 2.4898 2.4898 2.6073 2.6073 2.8645 2.8645 3.7931 3.7931 5.8077 5.8077 5.9606 5.9606 7.5523 7.5523 7.7807 7.7807 9.9528 9.9528 10.4505 10.4505 k = 0.5000-0.6223-0.8220 ( 4550 PWs) bands (ev): -5.7305 -5.7305 -5.6924 -5.6924 -4.3457 -4.3457 -4.2557 -4.2557 -3.4906 -3.4906 -3.4619 -3.4619 -3.3033 -3.3033 -2.6161 -2.6161 0.6804 0.6804 2.4432 2.4432 2.6306 2.6306 2.7896 2.7896 3.8195 3.8195 5.8657 5.8657 5.9801 5.9801 7.4923 7.4923 7.7382 7.7382 9.9351 9.9351 10.4649 10.4649 k = 0.5000-0.6091-0.8436 ( 4550 PWs) bands (ev): -5.7286 -5.7286 -5.6943 -5.6943 -4.3347 -4.3347 -4.2459 -4.2459 -3.4862 -3.4862 -3.4566 -3.4566 -3.3054 -3.3054 -2.6372 -2.6372 0.6867 0.6867 2.3996 2.3996 2.6516 2.6516 2.7289 2.7289 3.8474 3.8474 5.8975 5.8975 5.9841 5.9841 7.4528 7.4528 7.7172 7.7172 9.9155 9.9155 10.4748 10.4748 k = 0.5000-0.5960-0.8652 ( 4556 PWs) bands (ev): -5.7266 -5.7266 -5.6963 -5.6963 -4.3235 -4.3235 -4.2372 -4.2372 -3.4831 -3.4831 -3.4488 -3.4488 -3.3078 -3.3078 -2.6592 -2.6592 0.6911 0.6911 2.3611 2.3611 2.6344 2.6344 2.7169 2.7169 3.8765 3.8765 5.8971 5.8971 5.9763 5.9763 7.4373 7.4373 7.7173 7.7173 9.8941 9.8941 10.4804 10.4804 k = 0.5000-0.5829-0.8868 ( 4548 PWs) bands (ev): -5.7246 -5.7246 -5.6983 -5.6983 -4.3120 -4.3120 -4.2299 -4.2299 -3.4810 -3.4810 -3.4385 -3.4385 -3.3105 -3.3105 -2.6818 -2.6818 0.6934 0.6934 2.3283 2.3283 2.5875 2.5875 2.7450 2.7450 3.9067 3.9067 5.8661 5.8661 5.9558 5.9558 7.4469 7.4469 7.7369 7.7369 9.8707 9.8707 10.4823 10.4823 k = 0.5000-0.5697-0.9084 ( 4548 PWs) bands (ev): -5.7226 -5.7226 -5.7002 -5.7002 -4.3006 -4.3006 -4.2244 -4.2244 -3.4796 -3.4796 -3.4262 -3.4262 -3.3135 -3.3135 -2.7044 -2.7044 0.6931 0.6931 2.3017 2.3017 2.5435 2.5435 2.7811 2.7811 3.9377 3.9377 5.8126 5.8126 5.9193 5.9193 7.4799 7.4799 7.7735 7.7735 9.8454 9.8454 10.4807 10.4807 k = 0.5000-0.5566-0.9300 ( 4540 PWs) bands (ev): -5.7206 -5.7206 -5.7022 -5.7022 -4.2893 -4.2893 -4.2208 -4.2208 -3.4787 -3.4787 -3.4123 -3.4123 -3.3169 -3.3169 -2.7267 -2.7267 0.6903 0.6903 2.2811 2.2811 2.5072 2.5072 2.8205 2.8205 3.9693 3.9693 5.7434 5.7434 5.8669 5.8669 7.5328 7.5328 7.8239 7.8239 9.8183 9.8183 10.4758 10.4758 k = 0.5000-0.5435-0.9516 ( 4536 PWs) bands (ev): -5.7187 -5.7187 -5.7042 -5.7042 -4.2782 -4.2782 -4.2195 -4.2195 -3.4781 -3.4781 -3.3975 -3.3975 -3.3206 -3.3206 -2.7478 -2.7478 0.6847 0.6847 2.2668 2.2668 2.4796 2.4796 2.8623 2.8623 4.0011 4.0011 5.6630 5.6630 5.8019 5.8019 7.6012 7.6012 7.8855 7.8855 9.7893 9.7893 10.4679 10.4679 k = 0.5000-0.5304-0.9732 ( 4542 PWs) bands (ev): -5.7169 -5.7169 -5.7060 -5.7060 -4.2678 -4.2678 -4.2203 -4.2203 -3.4777 -3.4777 -3.3824 -3.3824 -3.3248 -3.3248 -2.7671 -2.7671 0.6764 0.6764 2.2585 2.2585 2.4612 2.4612 2.9062 2.9062 4.0328 4.0328 5.5746 5.5746 5.7282 5.7282 7.6809 7.6809 7.9558 7.9558 9.7586 9.7586 10.4573 10.4573 k = 0.5000-0.5172-0.9948 ( 4544 PWs) bands (ev): -5.7153 -5.7153 -5.7077 -5.7077 -4.2586 -4.2586 -4.2230 -4.2230 -3.4774 -3.4774 -3.3678 -3.3678 -3.3292 -3.3292 -2.7834 -2.7834 0.6657 0.6657 2.2563 2.2563 2.4518 2.4518 2.9521 2.9521 4.0640 4.0640 5.4808 5.4808 5.6496 5.6496 7.7685 7.7685 8.0327 8.0327 9.7263 9.7263 10.4442 10.4442 k = 0.5000-0.5041-1.0164 ( 4544 PWs) bands (ev): -5.7144 -5.7144 -5.7087 -5.7087 -4.2525 -4.2525 -4.2259 -4.2259 -3.4772 -3.4772 -3.3549 -3.3549 -3.3336 -3.3336 -2.7956 -2.7956 0.6529 0.6529 2.2600 2.2600 2.4512 2.4512 2.9998 2.9998 4.0942 4.0942 5.3835 5.3835 5.5689 5.5689 7.8613 7.8613 8.1146 8.1146 9.6925 9.6925 10.4289 10.4289 k = 0.5000-0.4910-1.0380 ( 4544 PWs) bands (ev): -5.7147 -5.7147 -5.7085 -5.7085 -4.2541 -4.2541 -4.2249 -4.2249 -3.4771 -3.4771 -3.3475 -3.3475 -3.3354 -3.3354 -2.8025 -2.8025 0.6385 0.6385 2.2694 2.2694 2.4591 2.4591 3.0493 3.0493 4.1228 4.1228 5.2842 5.2842 5.4888 5.4888 7.9573 7.9573 8.2001 8.2001 9.6574 9.6574 10.4116 10.4116 k = 0.5000-0.4778-1.0596 ( 4552 PWs) bands (ev): -5.7160 -5.7160 -5.7073 -5.7073 -4.2640 -4.2640 -4.2194 -4.2194 -3.4771 -3.4771 -3.3499 -3.3499 -3.3309 -3.3309 -2.8030 -2.8030 0.6230 0.6230 2.2842 2.2842 2.4750 2.4750 3.1005 3.1005 4.1489 4.1489 5.1843 5.1843 5.4114 5.4114 8.0552 8.0552 8.2881 8.2881 9.6214 9.6214 10.3927 10.3927 k = 0.5000-0.4647-1.0812 ( 4558 PWs) bands (ev): -5.7176 -5.7176 -5.7057 -5.7057 -4.2792 -4.2792 -4.2125 -4.2125 -3.4772 -3.4772 -3.3560 -3.3560 -3.3271 -3.3271 -2.7962 -2.7962 0.6071 0.6071 2.3043 2.3043 2.4981 2.4981 3.1533 3.1533 4.1718 4.1718 5.0849 5.0849 5.3387 5.3387 8.1537 8.1537 8.3776 8.3776 9.5847 9.5847 10.3724 10.3724 k = 0.8153-0.3761-0.9104 ( 4558 PWs) bands (ev): -5.7176 -5.7176 -5.7057 -5.7057 -4.2792 -4.2792 -4.2125 -4.2125 -3.4772 -3.4772 -3.3560 -3.3560 -3.3271 -3.3271 -2.7962 -2.7962 0.6071 0.6071 2.3043 2.3043 2.4981 2.4981 3.1533 3.1533 4.1718 4.1718 5.0849 5.0849 5.3387 5.3387 8.1537 8.1537 8.3776 8.3776 9.5847 9.5847 10.3724 10.3724 k = 0.8083-0.3646-0.8883 ( 4552 PWs) bands (ev): -5.7194 -5.7194 -5.7041 -5.7041 -4.2989 -4.2989 -4.2058 -4.2058 -3.4774 -3.4774 -3.3635 -3.3635 -3.3268 -3.3268 -2.7812 -2.7812 0.5909 0.5909 2.3300 2.3300 2.5288 2.5288 3.2090 3.2090 4.1907 4.1907 4.9847 4.9847 5.2710 5.2710 8.2547 8.2547 8.4695 8.4695 9.5471 9.5471 10.3506 10.3506 k = 0.8013-0.3531-0.8661 ( 4550 PWs) bands (ev): -5.7213 -5.7213 -5.7024 -5.7024 -4.3222 -4.3222 -4.1999 -4.1999 -3.4777 -3.4777 -3.3718 -3.3718 -3.3302 -3.3302 -2.7583 -2.7583 0.5755 0.5755 2.3604 2.3604 2.5656 2.5656 3.2661 3.2661 4.2039 4.2039 4.8870 4.8870 5.2120 5.2120 8.3549 8.3549 8.5605 8.5605 9.5102 9.5102 10.3280 10.3280 k = 0.7943-0.3416-0.8440 ( 4554 PWs) bands (ev): -5.7231 -5.7231 -5.7008 -5.7008 -4.3489 -4.3489 -4.1952 -4.1952 -3.4781 -3.4781 -3.3809 -3.3809 -3.3367 -3.3367 -2.7279 -2.7279 0.5614 0.5614 2.3952 2.3952 2.6079 2.6079 3.3245 3.3245 4.2105 4.2105 4.7927 4.7927 5.1634 5.1634 8.4537 8.4537 8.6490 8.6490 9.4751 9.4751 10.3050 10.3050 k = 0.7873-0.3302-0.8219 ( 4548 PWs) bands (ev): -5.7248 -5.7248 -5.6992 -5.6992 -4.3788 -4.3788 -4.1918 -4.1918 -3.4786 -3.4786 -3.3906 -3.3906 -3.3454 -3.3454 -2.6911 -2.6911 0.5492 0.5492 2.4339 2.4339 2.6548 2.6548 3.3839 3.3839 4.2097 4.2097 4.7027 4.7027 5.1263 5.1263 8.5505 8.5505 8.7331 8.7331 9.4437 9.4437 10.2818 10.2818 k = 0.7803-0.3187-0.7998 ( 4550 PWs) bands (ev): -5.7266 -5.7266 -5.6976 -5.6976 -4.4118 -4.4118 -4.1900 -4.1900 -3.4792 -3.4792 -3.4010 -3.4010 -3.3555 -3.3555 -2.6486 -2.6486 0.5393 0.5393 2.4760 2.4760 2.7055 2.7055 3.4442 3.4442 4.2015 4.2015 4.6180 4.6180 5.1013 5.1013 8.6440 8.6440 8.8104 8.8104 9.4185 9.4185 10.2585 10.2585 k = 0.7733-0.3072-0.7776 ( 4548 PWs) bands (ev): -5.7282 -5.7282 -5.6962 -5.6962 -4.4476 -4.4476 -4.1898 -4.1898 -3.4799 -3.4799 -3.4119 -3.4119 -3.3661 -3.3661 -2.6014 -2.6014 0.5319 0.5319 2.5208 2.5208 2.7591 2.7591 3.5047 3.5047 4.1872 4.1872 4.5395 4.5395 5.0881 5.0881 8.7319 8.7319 8.8784 8.8784 9.4034 9.4034 10.2349 10.2349 k = 0.7663-0.2957-0.7555 ( 4552 PWs) bands (ev): -5.7298 -5.7298 -5.6948 -5.6948 -4.4860 -4.4860 -4.1915 -4.1915 -3.4809 -3.4809 -3.4230 -3.4230 -3.3768 -3.3768 -2.5504 -2.5504 0.5273 0.5273 2.5678 2.5678 2.8147 2.8147 3.5647 3.5647 4.1687 4.1687 4.4683 4.4683 5.0858 5.0858 8.8083 8.8083 8.9375 8.9375 9.4026 9.4026 10.2105 10.2105 k = 0.7593-0.2842-0.7334 ( 4550 PWs) bands (ev): -5.7314 -5.7314 -5.6935 -5.6935 -4.5267 -4.5267 -4.1950 -4.1950 -3.4820 -3.4820 -3.4341 -3.4341 -3.3871 -3.3871 -2.4961 -2.4961 0.5258 0.5258 2.6162 2.6162 2.8711 2.8711 3.6231 3.6231 4.1494 4.1494 4.4055 4.4055 5.0928 5.0928 8.8607 8.8607 8.9960 8.9960 9.4189 9.4189 10.1835 10.1835 k = 0.7522-0.2728-0.7112 ( 4550 PWs) bands (ev): -5.7329 -5.7329 -5.6922 -5.6922 -4.5694 -4.5694 -4.2005 -4.2005 -3.4835 -3.4835 -3.4450 -3.4450 -3.3970 -3.3970 -2.4392 -2.4392 0.5272 0.5272 2.6651 2.6651 2.9273 2.9273 3.6778 3.6778 4.1336 4.1336 4.3523 4.3523 5.1074 5.1074 8.8796 8.8796 9.0632 9.0632 9.4505 9.4505 10.1494 10.1494 k = 0.7452-0.2613-0.6891 ( 4546 PWs) bands (ev): -5.7343 -5.7343 -5.6910 -5.6910 -4.6138 -4.6138 -4.2080 -4.2080 -3.4853 -3.4853 -3.4551 -3.4551 -3.4062 -3.4062 -2.3801 -2.3801 0.5317 0.5317 2.7136 2.7136 2.9817 2.9817 3.7263 3.7263 4.1262 4.1262 4.3099 4.3099 5.1279 5.1279 8.8719 8.8719 9.1355 9.1355 9.4915 9.4915 10.1005 10.1005 k = 0.7382-0.2498-0.6670 ( 4548 PWs) bands (ev): -5.7356 -5.7356 -5.6899 -5.6899 -4.6597 -4.6597 -4.2175 -4.2175 -3.4877 -3.4877 -3.4642 -3.4642 -3.4149 -3.4149 -2.3195 -2.3195 0.5391 0.5391 2.7607 2.7607 3.0330 3.0330 3.7659 3.7659 4.1321 4.1321 4.2803 4.2803 5.1528 5.1528 8.8480 8.8480 9.2062 9.2062 9.5350 9.5350 10.0332 10.0332 k = 0.7312-0.2383-0.6449 ( 4546 PWs) bands (ev): -5.7369 -5.7369 -5.6889 -5.6889 -4.7067 -4.7067 -4.2290 -4.2290 -3.4910 -3.4910 -3.4717 -3.4717 -3.4229 -3.4229 -2.2575 -2.2575 0.5493 0.5493 2.8054 2.8054 3.0795 3.0795 3.7958 3.7958 4.1518 4.1518 4.2670 4.2670 5.1810 5.1810 8.8146 8.8146 9.2705 9.2705 9.5749 9.5749 9.9537 9.9537 k = 0.7242-0.2268-0.6227 ( 4546 PWs) bands (ev): -5.7381 -5.7381 -5.6879 -5.6879 -4.7545 -4.7545 -4.2425 -4.2425 -3.4955 -3.4955 -3.4774 -3.4774 -3.4302 -3.4302 -2.1948 -2.1948 0.5620 0.5620 2.8469 2.8469 3.1196 3.1196 3.8195 3.8195 4.1778 4.1778 4.2777 4.2777 5.2115 5.2115 8.7753 8.7753 9.3237 9.3237 9.6074 9.6074 9.8685 9.8685 k = 0.7172-0.2154-0.6006 ( 4536 PWs) bands (ev): -5.7393 -5.7393 -5.6871 -5.6871 -4.8029 -4.8029 -4.2578 -4.2578 -3.5008 -3.5008 -3.4815 -3.4815 -3.4370 -3.4370 -2.1315 -2.1315 0.5768 0.5768 2.8843 2.8843 3.1520 3.1520 3.8429 3.8429 4.2000 4.2000 4.3191 4.3191 5.2435 5.2435 8.7326 8.7326 9.3599 9.3599 9.6311 9.6311 9.7820 9.7820 k = 0.7102-0.2039-0.5785 ( 4536 PWs) bands (ev): -5.7404 -5.7404 -5.6863 -5.6863 -4.8516 -4.8516 -4.2749 -4.2749 -3.5064 -3.5064 -3.4847 -3.4847 -3.4430 -3.4430 -2.0680 -2.0680 0.5935 0.5935 2.9174 2.9174 3.1764 3.1764 3.8712 3.8712 4.2215 4.2215 4.3840 4.3840 5.2765 5.2765 8.6877 8.6877 9.3720 9.3720 9.6397 9.6397 9.7062 9.7062 k = 0.7032-0.1924-0.5563 ( 4534 PWs) bands (ev): -5.7414 -5.7414 -5.6855 -5.6855 -4.9003 -4.9003 -4.2935 -4.2935 -3.5117 -3.5117 -3.4873 -3.4873 -3.4485 -3.4485 -2.0047 -2.0047 0.6117 0.6117 2.9462 2.9462 3.1935 3.1935 3.9073 3.9073 4.2487 4.2487 4.4628 4.4628 5.3101 5.3101 8.6415 8.6415 9.3552 9.3552 9.5825 9.5825 9.6976 9.6976 k = 0.6962-0.1809-0.5342 ( 4534 PWs) bands (ev): -5.7424 -5.7424 -5.6849 -5.6849 -4.9489 -4.9489 -4.3136 -4.3136 -3.5166 -3.5166 -3.4896 -3.4896 -3.4534 -3.4534 -1.9419 -1.9419 0.6308 0.6308 2.9711 2.9711 3.2050 3.2050 3.9518 3.9518 4.2838 4.2838 4.5508 4.5508 5.3441 5.3441 8.5947 8.5947 9.3107 9.3107 9.4945 9.4945 9.7231 9.7231 k = 0.6892-0.1694-0.5121 ( 4534 PWs) bands (ev): -5.7434 -5.7434 -5.6843 -5.6843 -4.9971 -4.9971 -4.3350 -4.3350 -3.5209 -3.5209 -3.4919 -3.4919 -3.4577 -3.4577 -1.8800 -1.8800 0.6505 0.6505 2.9931 2.9931 3.2133 3.2133 4.0039 4.0039 4.3269 4.3269 4.6456 4.6456 5.3782 5.3782 8.5475 8.5475 9.2439 9.2439 9.4027 9.4027 9.7543 9.7543 k = 0.6822-0.1580-0.4899 ( 4530 PWs) bands (ev): -5.7443 -5.7443 -5.6837 -5.6837 -5.0447 -5.0447 -4.3575 -4.3575 -3.5246 -3.5246 -3.4940 -3.4940 -3.4616 -3.4616 -1.8191 -1.8191 0.6703 0.6703 3.0131 3.0131 3.2206 3.2206 4.0617 4.0617 4.3774 4.3774 4.7459 4.7459 5.4126 5.4126 8.5004 8.5004 9.1606 9.1606 9.3094 9.3094 9.7868 9.7868 k = 0.6752-0.1465-0.4678 ( 4518 PWs) bands (ev): -5.7453 -5.7453 -5.6833 -5.6833 -5.0914 -5.0914 -4.3808 -4.3808 -3.5278 -3.5278 -3.4960 -3.4960 -3.4650 -3.4650 -1.7596 -1.7596 0.6896 0.6896 3.0324 3.0324 3.2293 3.2293 4.1235 4.1235 4.4345 4.4345 4.8509 4.8509 5.4473 5.4473 8.4534 8.4534 9.0653 9.0653 9.2150 9.2150 9.8187 9.8187 k = 0.6682-0.1350-0.4457 ( 4520 PWs) bands (ev): -5.7462 -5.7462 -5.6829 -5.6829 -5.1373 -5.1373 -4.4048 -4.4048 -3.5304 -3.5304 -3.4979 -3.4979 -3.4680 -3.4680 -1.7018 -1.7018 0.7082 0.7082 3.0522 3.0522 3.2411 3.2411 4.1872 4.1872 4.4974 4.4974 4.9598 4.9598 5.4826 5.4826 8.4066 8.4066 8.9613 8.9613 9.1193 9.1193 9.8491 9.8491 k = 0.6612-0.1235-0.4236 ( 4514 PWs) bands (ev): -5.7471 -5.7471 -5.6825 -5.6825 -5.1820 -5.1820 -4.4293 -4.4293 -3.5326 -3.5326 -3.4997 -3.4997 -3.4707 -3.4707 -1.6459 -1.6459 0.7254 0.7254 3.0735 3.0735 3.2575 3.2575 4.2513 4.2513 4.5652 4.5652 5.0718 5.0718 5.5190 5.5190 8.3598 8.3598 8.8510 8.8510 9.0225 9.0225 9.8773 9.8773 k = 0.6541-0.1120-0.4014 ( 4518 PWs) bands (ev): -5.7481 -5.7481 -5.6822 -5.6822 -5.2255 -5.2255 -4.4540 -4.4540 -3.5344 -3.5344 -3.5013 -3.5013 -3.4732 -3.4732 -1.5922 -1.5922 0.7411 0.7411 3.0974 3.0974 3.2794 3.2794 4.3146 4.3146 4.6367 4.6367 5.1862 5.1862 5.5573 5.5573 8.3128 8.3128 8.7363 8.7363 8.9247 8.9247 9.9029 9.9029 k = 0.6471-0.1006-0.3793 ( 4520 PWs) bands (ev): -5.7490 -5.7490 -5.6820 -5.6820 -5.2676 -5.2676 -4.4789 -4.4789 -3.5359 -3.5359 -3.5028 -3.5028 -3.4754 -3.4754 -1.5409 -1.5409 0.7550 0.7550 3.1246 3.1246 3.3077 3.3077 4.3761 4.3761 4.7105 4.7105 5.3018 5.3018 5.5987 5.5987 8.2649 8.2649 8.6188 8.6188 8.8263 8.8263 9.9252 9.9252 k = 0.6401-0.0891-0.3572 ( 4518 PWs) bands (ev): -5.7501 -5.7501 -5.6818 -5.6818 -5.3082 -5.3082 -4.5036 -4.5036 -3.5371 -3.5371 -3.5040 -3.5040 -3.4774 -3.4774 -1.4922 -1.4922 0.7668 0.7668 3.1560 3.1560 3.3427 3.3427 4.4354 4.4354 4.7851 4.7851 5.4165 5.4165 5.6451 5.6451 8.2150 8.2150 8.5003 8.5003 8.7282 8.7282 9.9436 9.9436 k = 0.6331-0.0776-0.3350 ( 4510 PWs) bands (ev): -5.7512 -5.7512 -5.6817 -5.6817 -5.3471 -5.3471 -4.5281 -4.5281 -3.5380 -3.5380 -3.5051 -3.5051 -3.4792 -3.4792 -1.4463 -1.4463 0.7765 0.7765 3.1919 3.1919 3.3847 3.3847 4.4920 4.4920 4.8588 4.8588 5.5268 5.5268 5.7003 5.7003 8.1608 8.1608 8.3833 8.3833 8.6315 8.6315 9.9575 9.9575 k = 0.6261-0.0661-0.3129 ( 4514 PWs) bands (ev): -5.7524 -5.7524 -5.6816 -5.6816 -5.3843 -5.3843 -4.5522 -4.5522 -3.5387 -3.5387 -3.5060 -3.5060 -3.4809 -3.4809 -1.4032 -1.4032 0.7840 0.7840 3.2330 3.2330 3.4337 3.4337 4.5460 4.5460 4.9297 4.9297 5.6261 5.6261 5.7706 5.7706 8.0978 8.0978 8.2720 8.2720 8.5381 8.5381 9.9664 9.9664 k = 0.6191-0.0546-0.2908 ( 4508 PWs) bands (ev): -5.7538 -5.7538 -5.6816 -5.6816 -5.4196 -5.4196 -4.5758 -4.5758 -3.5393 -3.5393 -3.5067 -3.5067 -3.4824 -3.4824 -1.3631 -1.3631 0.7894 0.7894 3.2794 3.2794 3.4895 3.4895 4.5973 4.5973 4.9961 4.9961 5.7092 5.7092 5.8606 5.8606 8.0202 8.0202 8.1715 8.1715 8.4506 8.4506 9.9699 9.9699 k = 0.6121-0.0432-0.2687 ( 4510 PWs) bands (ev): -5.7553 -5.7553 -5.6816 -5.6816 -5.4529 -5.4529 -4.5986 -4.5986 -3.5397 -3.5397 -3.5072 -3.5072 -3.4838 -3.4838 -1.3260 -1.3260 0.7928 0.7928 3.3314 3.3314 3.5520 3.5520 4.6460 4.6460 5.0568 5.0568 5.7804 5.7804 5.9644 5.9644 7.9259 7.9259 8.0832 8.0832 8.3721 8.3721 9.9676 9.9676 k = 0.6051-0.0317-0.2465 ( 4510 PWs) bands (ev): -5.7571 -5.7571 -5.6816 -5.6816 -5.4842 -5.4842 -4.6206 -4.6206 -3.5401 -3.5401 -3.5076 -3.5076 -3.4851 -3.4851 -1.2919 -1.2919 0.7945 0.7945 3.3890 3.3890 3.6206 3.6206 4.6922 4.6922 5.1108 5.1108 5.8467 5.8467 6.0726 6.0726 7.8219 7.8219 8.0005 8.0005 8.3055 8.3055 9.9595 9.9595 k = 0.5981-0.0202-0.2244 ( 4520 PWs) bands (ev): -5.7592 -5.7592 -5.6817 -5.6817 -5.5132 -5.5132 -4.6417 -4.6417 -3.5404 -3.5404 -3.5077 -3.5077 -3.4863 -3.4863 -1.2608 -1.2608 0.7945 0.7945 3.4521 3.4521 3.6948 3.6948 4.7359 4.7359 5.1580 5.1580 5.9105 5.9105 6.1783 6.1783 7.7170 7.7170 7.9182 7.9182 8.2517 8.2517 9.9454 9.9454 k = 0.5911-0.0087-0.2023 ( 4520 PWs) bands (ev): -5.7616 -5.7616 -5.6819 -5.6819 -5.5400 -5.5400 -4.6618 -4.6618 -3.5407 -3.5407 -3.5078 -3.5078 -3.4873 -3.4873 -1.2326 -1.2326 0.7932 0.7932 3.5205 3.5205 3.7740 3.7740 4.7774 4.7774 5.1988 5.1988 5.9705 5.9705 6.2762 6.2762 7.6176 7.6176 7.8365 7.8365 8.2097 8.2097 9.9252 9.9252 k = 0.5841 0.0028-0.1801 ( 4508 PWs) bands (ev): -5.7644 -5.7644 -5.6821 -5.6821 -5.5643 -5.5643 -4.6807 -4.6807 -3.5409 -3.5409 -3.5077 -3.5077 -3.4883 -3.4883 -1.2073 -1.2073 0.7908 0.7908 3.5939 3.5939 3.8575 3.8575 4.8168 4.8168 5.2339 5.2339 6.0233 6.0233 6.3611 6.3611 7.5289 7.5289 7.7600 7.7600 8.1778 8.1778 9.8990 9.8990 k = 0.5771 0.0142-0.1580 ( 4498 PWs) bands (ev): -5.7676 -5.7676 -5.6823 -5.6823 -5.5860 -5.5860 -4.6984 -4.6984 -3.5411 -3.5411 -3.5074 -3.5074 -3.4892 -3.4892 -1.1848 -1.1848 0.7875 0.7875 3.6719 3.6719 3.9444 3.9444 4.8542 4.8542 5.2643 5.2643 6.0639 6.0639 6.4270 6.4270 7.4548 7.4548 7.6962 7.6962 8.1545 8.1545 9.8666 9.8666 k = 0.5701 0.0257-0.1359 ( 4496 PWs) bands (ev): -5.7714 -5.7714 -5.6826 -5.6826 -5.6052 -5.6052 -4.7148 -4.7148 -3.5414 -3.5414 -3.5071 -3.5071 -3.4900 -3.4900 -1.1648 -1.1648 0.7837 0.7837 3.7537 3.7537 4.0339 4.0339 4.8897 4.8897 5.2911 5.2911 6.0867 6.0867 6.4684 6.4684 7.3967 7.3967 7.6548 7.6548 8.1386 8.1386 9.8277 9.8277 k = 0.5631 0.0372-0.1138 ( 4500 PWs) bands (ev): -5.7756 -5.7756 -5.6830 -5.6830 -5.6216 -5.6216 -4.7298 -4.7298 -3.5416 -3.5416 -3.5068 -3.5068 -3.4907 -3.4907 -1.1473 -1.1473 0.7795 0.7795 3.8385 3.8385 4.1248 4.1248 4.9235 4.9235 5.3157 5.3157 6.0867 6.0867 6.4822 6.4822 7.3533 7.3533 7.6445 7.6445 8.1294 8.1294 9.7822 9.7822 k = 0.5561 0.0487-0.0916 ( 4504 PWs) bands (ev): -5.7803 -5.7803 -5.6835 -5.6835 -5.6354 -5.6354 -4.7434 -4.7434 -3.5418 -3.5418 -3.5064 -3.5064 -3.4913 -3.4913 -1.1322 -1.1322 0.7752 0.7752 3.9251 3.9251 4.2162 4.2162 4.9552 4.9552 5.3395 5.3395 6.0619 6.0619 6.4685 6.4685 7.3234 7.3234 7.6678 7.6678 8.1268 8.1268 9.7299 9.7299 k = 0.5490 0.0602-0.0695 ( 4512 PWs) bands (ev): -5.7853 -5.7853 -5.6841 -5.6841 -5.6467 -5.6467 -4.7555 -4.7555 -3.5421 -3.5421 -3.5059 -3.5059 -3.4919 -3.4919 -1.1193 -1.1193 0.7709 0.7709 4.0120 4.0120 4.3070 4.3070 4.9845 4.9845 5.3641 5.3641 6.0144 6.0144 6.4299 6.4299 7.3072 7.3072 7.7187 7.7187 8.1302 8.1302 9.6711 9.6711 k = 0.5420 0.0716-0.0474 ( 4510 PWs) bands (ev): -5.7903 -5.7903 -5.6849 -5.6849 -5.6555 -5.6555 -4.7661 -4.7661 -3.5423 -3.5423 -3.5055 -3.5055 -3.4923 -3.4923 -1.1084 -1.1084 0.7669 0.7669 4.0969 4.0969 4.3961 4.3961 5.0101 5.0101 5.3917 5.3917 5.9500 5.9500 6.3708 6.3708 7.3037 7.3037 7.7877 7.7877 8.1396 8.1396 9.6063 9.6063 k = 0.5350 0.0831-0.0252 ( 4504 PWs) bands (ev): -5.7952 -5.7952 -5.6859 -5.6859 -5.6620 -5.6620 -4.7751 -4.7751 -3.5424 -3.5424 -3.5051 -3.5051 -3.4927 -3.4927 -1.0994 -1.0994 0.7632 0.7632 4.1770 4.1770 4.4830 4.4830 5.0301 5.0301 5.4243 5.4243 5.8760 5.8760 6.2964 6.2964 7.3095 7.3095 7.8651 7.8651 8.1544 8.1544 9.5375 9.5375 k = 0.5280 0.0946-0.0031 ( 4504 PWs) bands (ev): -5.7996 -5.7996 -5.6871 -5.6871 -5.6666 -5.6666 -4.7825 -4.7825 -3.5426 -3.5426 -3.5048 -3.5048 -3.4930 -3.4930 -1.0922 -1.0922 0.7600 0.7600 4.2489 4.2489 4.5672 4.5672 5.0416 5.0416 5.4641 5.4641 5.8002 5.8002 6.2125 6.2125 7.3202 7.3202 7.9419 7.9419 8.1744 8.1744 9.4675 9.4675 k = 0.5210 0.1061 0.0190 ( 4504 PWs) bands (ev): -5.8033 -5.8033 -5.6882 -5.6882 -5.6697 -5.6697 -4.7883 -4.7883 -3.5427 -3.5427 -3.5045 -3.5045 -3.4933 -3.4933 -1.0868 -1.0868 0.7575 0.7575 4.3088 4.3088 4.6480 4.6480 5.0415 5.0415 5.5114 5.5114 5.7302 5.7302 6.1252 6.1252 7.3320 7.3320 8.0091 8.0091 8.1990 8.1990 9.4011 9.4011 k = 0.5140 0.1176 0.0412 ( 4508 PWs) bands (ev): -5.8061 -5.8061 -5.6892 -5.6892 -5.6716 -5.6716 -4.7925 -4.7925 -3.5428 -3.5428 -3.5043 -3.5043 -3.4935 -3.4935 -1.0829 -1.0829 0.7556 0.7556 4.3535 4.3535 4.7228 4.7228 5.0284 5.0284 5.5636 5.5636 5.6736 5.6736 6.0420 6.0420 7.3421 7.3421 8.0590 8.0590 8.2262 8.2262 9.3447 9.3447 k = 0.5070 0.1290 0.0633 ( 4502 PWs) bands (ev): -5.8078 -5.8078 -5.6899 -5.6899 -5.6726 -5.6726 -4.7950 -4.7950 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.0806 -1.0806 0.7544 0.7544 4.3810 4.3810 4.7835 4.7835 5.0065 5.0065 5.6108 5.6108 5.6370 5.6370 5.9753 5.9753 7.3487 7.3487 8.0879 8.0879 8.2492 8.2492 9.3061 9.3061 k = 0.5000 0.1405 0.0854 ( 4502 PWs) bands (ev): -5.8084 -5.8084 -5.6901 -5.6901 -5.6729 -5.6729 -4.7958 -4.7958 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.0799 -1.0799 0.7540 0.7540 4.3903 4.3903 4.8098 4.8098 4.9934 4.9934 5.6237 5.6237 5.6326 5.6326 5.9475 5.9475 7.3510 7.3510 8.0972 8.0972 8.2584 8.2584 9.2922 9.2922 k = 0.5000 0.1405 0.0854 ( 4502 PWs) bands (ev): -5.8084 -5.8084 -5.6901 -5.6901 -5.6729 -5.6729 -4.7958 -4.7958 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.0799 -1.0799 0.7540 0.7540 4.3903 4.3903 4.8098 4.8098 4.9934 4.9934 5.6237 5.6237 5.6326 5.6326 5.9475 5.9475 7.3510 7.3510 8.0972 8.0972 8.2584 8.2584 9.2922 9.2922 k = 0.4762 0.1338 0.0813 ( 4502 PWs) bands (ev): -5.8095 -5.8095 -5.6901 -5.6901 -5.6727 -5.6727 -4.7939 -4.7939 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.0854 -1.0854 0.7606 0.7606 4.3888 4.3888 4.8109 4.8109 4.9932 4.9932 5.6151 5.6151 5.6332 5.6332 5.9560 5.9560 7.3484 7.3484 8.0951 8.0951 8.2531 8.2531 9.2969 9.2969 k = 0.4524 0.1271 0.0773 ( 4493 PWs) bands (ev): -5.8125 -5.8125 -5.6901 -5.6901 -5.6722 -5.6722 -4.7882 -4.7882 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.1017 -1.1017 0.7798 0.7798 4.3844 4.3844 4.8143 4.8143 4.9927 4.9927 5.5915 5.5915 5.6352 5.6352 5.9790 5.9790 7.3405 7.3405 8.0889 8.0889 8.2375 8.2375 9.3107 9.3107 k = 0.4286 0.1205 0.0732 ( 4499 PWs) bands (ev): -5.8175 -5.8175 -5.6901 -5.6901 -5.6715 -5.6715 -4.7788 -4.7788 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.1280 -1.1280 0.8110 0.8110 4.3772 4.3772 4.8198 4.8198 4.9919 4.9919 5.5579 5.5579 5.6383 5.6383 6.0121 6.0121 7.3277 7.3277 8.0788 8.0788 8.2124 8.2124 9.3330 9.3330 k = 0.4048 0.1138 0.0691 ( 4499 PWs) bands (ev): -5.8240 -5.8240 -5.6901 -5.6901 -5.6705 -5.6705 -4.7661 -4.7661 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.1629 -1.1629 0.8527 0.8527 4.3673 4.3673 4.8270 4.8270 4.9907 4.9907 5.5182 5.5182 5.6427 5.6427 6.0511 6.0511 7.3104 7.3104 8.0650 8.0650 8.1789 8.1789 9.3628 9.3628 k = 0.3810 0.1071 0.0651 ( 4493 PWs) bands (ev): -5.8320 -5.8320 -5.6901 -5.6901 -5.6695 -5.6695 -4.7503 -4.7503 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.2050 -1.2050 0.9034 0.9034 4.3550 4.3550 4.8356 4.8356 4.9892 4.9892 5.4754 5.4754 5.6481 5.6481 6.0936 6.0936 7.2892 7.2892 8.0481 8.0481 8.1382 8.1382 9.3992 9.3992 k = 0.3571 0.1004 0.0610 ( 4484 PWs) bands (ev): -5.8409 -5.8409 -5.6901 -5.6901 -5.6684 -5.6684 -4.7317 -4.7317 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.2526 -1.2526 0.9615 0.9615 4.3405 4.3405 4.8451 4.8451 4.9876 4.9876 5.4313 5.4313 5.6545 5.6545 6.1381 6.1381 7.2648 7.2648 8.0284 8.0284 8.0916 8.0916 9.4410 9.4410 k = 0.3333 0.0937 0.0569 ( 4490 PWs) bands (ev): -5.8506 -5.8506 -5.6901 -5.6901 -5.6674 -5.6674 -4.7108 -4.7108 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.3042 -1.3042 1.0252 1.0252 4.3239 4.3239 4.8551 4.8551 4.9857 4.9857 5.3874 5.3874 5.6617 5.6617 6.1836 6.1836 7.2380 7.2380 8.0066 8.0066 8.0404 8.0404 9.4870 9.4870 k = 0.3095 0.0870 0.0529 ( 4504 PWs) bands (ev): -5.8608 -5.8608 -5.6901 -5.6901 -5.6665 -5.6665 -4.6880 -4.6880 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.3584 -1.3584 1.0930 1.0930 4.3054 4.3054 4.8649 4.8649 4.9837 4.9837 5.3447 5.3447 5.6696 5.6696 6.2297 6.2297 7.2093 7.2093 7.9832 7.9832 7.9858 7.9858 9.5363 9.5363 k = 0.2857 0.0803 0.0488 ( 4507 PWs) bands (ev): -5.8712 -5.8712 -5.6901 -5.6901 -5.6656 -5.6656 -4.6639 -4.6639 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.4139 -1.4139 1.1634 1.1634 4.2852 4.2852 4.8740 4.8740 4.9816 4.9816 5.3042 5.3042 5.6780 5.6780 6.2759 6.2759 7.1797 7.1797 7.9286 7.9286 7.9587 7.9587 9.5878 9.5878 k = 0.2619 0.0736 0.0447 ( 4519 PWs) bands (ev): -5.8816 -5.8816 -5.6901 -5.6901 -5.6648 -5.6648 -4.6389 -4.6389 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.4695 -1.4695 1.2351 1.2351 4.2635 4.2635 4.8818 4.8818 4.9795 4.9795 5.2669 5.2669 5.6868 5.6868 6.3219 6.3219 7.1499 7.1499 7.8700 7.8700 7.9337 7.9337 9.6405 9.6405 k = 0.2381 0.0669 0.0407 ( 4522 PWs) bands (ev): -5.8917 -5.8917 -5.6901 -5.6901 -5.6641 -5.6641 -4.6135 -4.6135 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.5240 -1.5240 1.3067 1.3067 4.2405 4.2405 4.8877 4.8877 4.9774 4.9774 5.2338 5.2338 5.6957 5.6957 6.3675 6.3675 7.1205 7.1205 7.8106 7.8106 7.9088 7.9088 9.6934 9.6934 k = 0.2143 0.0602 0.0366 ( 4522 PWs) bands (ev): -5.9013 -5.9013 -5.6901 -5.6901 -5.6634 -5.6634 -4.5883 -4.5883 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.5766 -1.5766 1.3769 1.3769 4.2166 4.2166 4.8909 4.8909 4.9753 4.9753 5.2057 5.2057 5.7046 5.7046 6.4122 6.4122 7.0922 7.0922 7.7515 7.7515 7.8846 7.8846 9.7455 9.7455 k = 0.1905 0.0535 0.0325 ( 4534 PWs) bands (ev): -5.9104 -5.9104 -5.6901 -5.6901 -5.6629 -5.6629 -4.5638 -4.5638 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.6263 -1.6263 1.4444 1.4444 4.1922 4.1922 4.8913 4.8913 4.9734 4.9734 5.1831 5.1831 5.7132 5.7132 6.4558 6.4558 7.0658 7.0658 7.6932 7.6932 7.8614 7.8614 9.7959 9.7959 k = 0.1667 0.0468 0.0285 ( 4534 PWs) bands (ev): -5.9187 -5.9187 -5.6901 -5.6901 -5.6625 -5.6625 -4.5405 -4.5405 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.6723 -1.6723 1.5081 1.5081 4.1679 4.1679 4.8887 4.8887 4.9716 4.9716 5.1662 5.1662 5.7214 5.7214 6.4977 6.4977 7.0418 7.0418 7.6368 7.6368 7.8398 7.8398 9.8436 9.8436 k = 0.1429 0.0402 0.0244 ( 4534 PWs) bands (ev): -5.9261 -5.9261 -5.6901 -5.6901 -5.6621 -5.6621 -4.5190 -4.5190 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.7139 -1.7139 1.5667 1.5667 4.1442 4.1442 4.8838 4.8838 4.9699 4.9699 5.1546 5.1546 5.7289 5.7289 6.5372 6.5372 7.0208 7.0208 7.5830 7.5830 7.8202 7.8202 9.8875 9.8875 k = 0.1190 0.0335 0.0203 ( 4531 PWs) bands (ev): -5.9325 -5.9325 -5.6901 -5.6901 -5.6617 -5.6617 -4.4998 -4.4998 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.7504 -1.7504 1.6189 1.6189 4.1220 4.1220 4.8773 4.8773 4.9685 4.9685 5.1472 5.1472 5.7357 5.7357 6.5736 6.5736 7.0034 7.0034 7.5331 7.5331 7.8030 7.8030 9.9267 9.9267 k = 0.0952 0.0268 0.0163 ( 4525 PWs) bands (ev): -5.9379 -5.9379 -5.6901 -5.6901 -5.6615 -5.6615 -4.4834 -4.4834 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.7811 -1.7811 1.6637 1.6637 4.1022 4.1022 4.8703 4.8703 4.9673 4.9673 5.1431 5.1431 5.7415 5.7415 6.6056 6.6056 6.9899 6.9899 7.4883 7.4883 7.7884 7.7884 9.9604 9.9604 k = 0.0714 0.0201 0.0122 ( 4534 PWs) bands (ev): -5.9421 -5.9421 -5.6901 -5.6901 -5.6613 -5.6613 -4.4701 -4.4701 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8056 -1.8056 1.6998 1.6998 4.0856 4.0856 4.8639 4.8639 4.9663 4.9663 5.1410 5.1410 5.7461 5.7461 6.6321 6.6321 6.9804 6.9804 7.4502 7.4502 7.7767 7.7767 9.9875 9.9875 k = 0.0476 0.0134 0.0081 ( 4540 PWs) bands (ev): -5.9452 -5.9452 -5.6901 -5.6901 -5.6612 -5.6612 -4.4603 -4.4603 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8234 -1.8234 1.7264 1.7264 4.0731 4.0731 4.8587 4.8587 4.9656 4.9656 5.1402 5.1402 5.7495 5.7495 6.6520 6.6520 6.9746 6.9746 7.4208 7.4208 7.7683 7.7683 10.0075 10.0075 k = 0.0238 0.0067 0.0041 ( 4528 PWs) bands (ev): -5.9471 -5.9471 -5.6901 -5.6901 -5.6611 -5.6611 -4.4543 -4.4543 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8343 -1.8343 1.7427 1.7427 4.0652 4.0652 4.8555 4.8555 4.9652 4.9652 5.1400 5.1400 5.7516 5.7516 6.6643 6.6643 6.9718 6.9718 7.4021 7.4021 7.7631 7.7631 10.0197 10.0197 k = 0.0000 0.0000 0.0000 ( 4525 PWs) bands (ev): -5.9477 -5.9477 -5.6901 -5.6901 -5.6611 -5.6611 -4.4523 -4.4523 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8379 -1.8379 1.7482 1.7482 4.0626 4.0626 4.8543 4.8543 4.9650 4.9650 5.1399 5.1399 5.7523 5.7523 6.6684 6.6684 6.9710 6.9710 7.3956 7.3956 7.7614 7.7614 10.0238 10.0238 k = 0.0000 0.0000 0.0000 ( 4525 PWs) bands (ev): -5.9477 -5.9477 -5.6901 -5.6901 -5.6611 -5.6611 -4.4523 -4.4523 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.8379 -1.8379 1.7482 1.7482 4.0626 4.0626 4.8543 4.8543 4.9650 4.9650 5.1399 5.1399 5.7523 5.7523 6.6684 6.6684 6.9710 6.9710 7.3956 7.3956 7.7614 7.7614 10.0238 10.0238 k = 0.0070-0.0114-0.0221 ( 4537 PWs) bands (ev): -5.9465 -5.9465 -5.6902 -5.6902 -5.6611 -5.6611 -4.4519 -4.4519 -3.5427 -3.5427 -3.5041 -3.5041 -3.4935 -3.4935 -1.8375 -1.8375 1.7437 1.7437 4.0636 4.0636 4.8535 4.8535 4.9547 4.9547 5.1436 5.1436 5.7386 5.7386 6.6675 6.6675 6.9684 6.9684 7.4116 7.4116 7.7743 7.7743 10.0187 10.0187 k = 0.0140-0.0229-0.0441 ( 4537 PWs) bands (ev): -5.9431 -5.9431 -5.6902 -5.6902 -5.6612 -5.6612 -4.4504 -4.4504 -3.5422 -3.5422 -3.5036 -3.5036 -3.4933 -3.4933 -1.8363 -1.8363 1.7306 1.7306 4.0663 4.0663 4.8502 4.8502 4.9259 4.9259 5.1526 5.1526 5.7011 5.7011 6.6559 6.6559 6.9731 6.9731 7.4531 7.4531 7.8128 7.8128 10.0033 10.0033 k = 0.0210-0.0343-0.0662 ( 4537 PWs) bands (ev): -5.9374 -5.9374 -5.6904 -5.6904 -5.6613 -5.6613 -4.4481 -4.4481 -3.5414 -3.5414 -3.5028 -3.5028 -3.4930 -3.4930 -1.8344 -1.8344 1.7091 1.7091 4.0706 4.0706 4.8408 4.8408 4.8851 4.8851 5.1628 5.1628 5.6488 5.6488 6.6214 6.6214 7.0016 7.0016 7.5094 7.5094 7.8751 7.8751 9.9782 9.9782 k = 0.0279-0.0458-0.0883 ( 4529 PWs) bands (ev): -5.9294 -5.9294 -5.6906 -5.6906 -5.6614 -5.6614 -4.4448 -4.4448 -3.5403 -3.5403 -3.5017 -3.5017 -3.4925 -3.4925 -1.8317 -1.8317 1.6798 1.6798 4.0757 4.0757 4.8039 4.8039 4.8549 4.8549 5.1705 5.1705 5.5923 5.5923 6.5672 6.5672 7.0503 7.0503 7.5761 7.5761 7.9569 7.9569 9.9443 9.9443 k = 0.0349-0.0572-0.1103 ( 4531 PWs) bands (ev): -5.9191 -5.9191 -5.6908 -5.6908 -5.6616 -5.6616 -4.4406 -4.4406 -3.5390 -3.5390 -3.5004 -3.5004 -3.4917 -3.4917 -1.8284 -1.8284 1.6433 1.6433 4.0807 4.0807 4.7354 4.7354 4.8397 4.8397 5.1721 5.1721 5.5415 5.5415 6.5043 6.5043 7.1060 7.1060 7.6540 7.6540 8.0523 8.0523 9.9026 9.9026 k = 0.0419-0.0687-0.1324 ( 4527 PWs) bands (ev): -5.9067 -5.9067 -5.6911 -5.6911 -5.6617 -5.6617 -4.4356 -4.4356 -3.5375 -3.5375 -3.4989 -3.4989 -3.4904 -3.4904 -1.8246 -1.8246 1.6004 1.6004 4.0845 4.0845 4.6525 4.6525 4.8224 4.8224 5.1637 5.1637 5.5052 5.5052 6.4406 6.4406 7.1591 7.1591 7.7440 7.7440 8.1553 8.1553 9.8553 9.8553 k = 0.0489-0.0801-0.1545 ( 4525 PWs) bands (ev): -5.8921 -5.8921 -5.6915 -5.6915 -5.6616 -5.6616 -4.4298 -4.4298 -3.5359 -3.5359 -3.4975 -3.4975 -3.4884 -3.4884 -1.8204 -1.8204 1.5520 1.5520 4.0853 4.0853 4.5607 4.5607 4.7975 4.7975 5.1442 5.1442 5.4890 5.4890 6.3806 6.3806 7.2055 7.2055 7.8446 7.8446 8.2604 8.2604 9.8050 9.8050 k = 0.0559-0.0916-0.1765 ( 4527 PWs) bands (ev): -5.8755 -5.8755 -5.6920 -5.6920 -5.6614 -5.6614 -4.4233 -4.4233 -3.5343 -3.5343 -3.4963 -3.4963 -3.4854 -3.4854 -1.8158 -1.8158 1.4991 1.4991 4.0803 4.0803 4.4644 4.4644 4.7612 4.7612 5.1178 5.1178 5.4923 5.4923 6.3268 6.3268 7.2449 7.2449 7.9518 7.9518 8.3628 8.3628 9.7555 9.7555 k = 0.0629-0.1030-0.1986 ( 4527 PWs) bands (ev): -5.8570 -5.8570 -5.6925 -5.6925 -5.6609 -5.6609 -4.4161 -4.4161 -3.5328 -3.5328 -3.4953 -3.4953 -3.4815 -3.4815 -1.8112 -1.8112 1.4425 1.4425 4.0648 4.0648 4.3696 4.3696 4.7111 4.7111 5.0920 5.0920 5.5111 5.5111 6.2802 6.2802 7.2785 7.2785 8.0598 8.0598 8.4574 8.4574 9.7118 9.7118 k = 0.0699-0.1145-0.2207 ( 4523 PWs) bands (ev): -5.8367 -5.8367 -5.6931 -5.6931 -5.6598 -5.6598 -4.4082 -4.4082 -3.5313 -3.5313 -3.4945 -3.4945 -3.4765 -3.4765 -1.8066 -1.8066 1.3833 1.3833 4.0306 4.0306 4.2853 4.2853 4.6467 4.6467 5.0722 5.0722 5.5407 5.5407 6.2407 6.2407 7.3079 7.3079 8.1617 8.1617 8.5391 8.5391 9.6805 9.6805 k = 0.0769-0.1259-0.2427 ( 4517 PWs) bands (ev): -5.8150 -5.8150 -5.6936 -5.6936 -5.6580 -5.6580 -4.3999 -4.3999 -3.5300 -3.5300 -3.4937 -3.4937 -3.4706 -3.4706 -1.8024 -1.8024 1.3222 1.3222 3.9689 3.9689 4.2202 4.2202 4.5705 4.5705 5.0603 5.0603 5.5781 5.5781 6.2082 6.2082 7.3345 7.3345 8.2495 8.2495 8.6032 8.6032 9.6688 9.6688 k = 0.0838-0.1374-0.2648 ( 4517 PWs) bands (ev): -5.7926 -5.7926 -5.6942 -5.6942 -5.6548 -5.6548 -4.3910 -4.3910 -3.5288 -3.5288 -3.4931 -3.4931 -3.4639 -3.4639 -1.7987 -1.7987 1.2604 1.2604 3.8814 3.8814 4.1722 4.1722 4.4867 4.4867 5.0563 5.0563 5.6211 5.6211 6.1820 6.1820 7.3592 7.3592 8.3138 8.3138 8.6477 8.6477 9.6829 9.6829 k = 0.0908-0.1488-0.2869 ( 4519 PWs) bands (ev): -5.7703 -5.7703 -5.6946 -5.6946 -5.6495 -5.6495 -4.3818 -4.3818 -3.5277 -3.5277 -3.4924 -3.4924 -3.4564 -3.4564 -1.7958 -1.7958 1.1985 1.1985 3.7787 3.7787 4.1289 4.1289 4.4006 4.4006 5.0591 5.0591 5.6685 5.6685 6.1614 6.1614 7.3825 7.3825 8.3461 8.3461 8.6736 8.6736 9.7254 9.7254 k = 0.0978-0.1603-0.3089 ( 4523 PWs) bands (ev): -5.7500 -5.7500 -5.6948 -5.6948 -5.6404 -5.6404 -4.3723 -4.3723 -3.5268 -3.5268 -3.4917 -3.4917 -3.4482 -3.4482 -1.7940 -1.7940 1.1375 1.1375 3.6692 3.6692 4.0783 4.0783 4.3187 4.3187 5.0680 5.0680 5.7191 5.7191 6.1455 6.1455 7.4050 7.4050 8.3425 8.3425 8.6832 8.6832 9.7941 9.7941 k = 0.1048-0.1717-0.3310 ( 4517 PWs) bands (ev): -5.7336 -5.7336 -5.6944 -5.6944 -5.6256 -5.6256 -4.3626 -4.3626 -3.5260 -3.5260 -3.4910 -3.4910 -3.4392 -3.4392 -1.7937 -1.7937 1.0782 1.0782 3.5573 3.5573 4.0125 4.0125 4.2468 4.2468 5.0822 5.0822 5.7722 5.7722 6.1338 6.1338 7.4266 7.4266 8.3065 8.3065 8.6760 8.6760 9.8839 9.8839 k = 0.1118-0.1832-0.3531 ( 4515 PWs) bands (ev): -5.7229 -5.7229 -5.6935 -5.6935 -5.6038 -5.6038 -4.3527 -4.3527 -3.5253 -3.5253 -3.4903 -3.4903 -3.4297 -3.4297 -1.7952 -1.7952 1.0213 1.0213 3.4456 3.4456 3.9294 3.9294 4.1866 4.1866 5.1009 5.1009 5.8270 5.8270 6.1257 6.1257 7.4475 7.4475 8.2463 8.2463 8.6506 8.6506 9.9886 9.9886 k = 0.1188-0.1946-0.3751 ( 4515 PWs) bands (ev): -5.7172 -5.7172 -5.6921 -5.6921 -5.5753 -5.5753 -4.3428 -4.3428 -3.5248 -3.5248 -3.4895 -3.4895 -3.4195 -3.4195 -1.7988 -1.7988 0.9675 0.9675 3.3353 3.3353 3.8332 3.8332 4.1344 4.1344 5.1236 5.1236 5.8827 5.8827 6.1208 6.1208 7.4674 7.4674 8.1703 8.1703 8.6072 8.6072 10.1022 10.1022 k = 0.1258-0.2061-0.3972 ( 4511 PWs) bands (ev): -5.7148 -5.7148 -5.6907 -5.6907 -5.5417 -5.5417 -4.3329 -4.3329 -3.5244 -3.5244 -3.4888 -3.4888 -3.4089 -3.4089 -1.8048 -1.8048 0.9176 0.9176 3.2275 3.2275 3.7294 3.7294 4.0853 4.0853 5.1495 5.1495 5.9381 5.9381 6.1192 6.1192 7.4859 7.4859 8.0847 8.0847 8.5483 8.5483 10.2192 10.2192 k = 0.1327-0.2175-0.4192 ( 4515 PWs) bands (ev): -5.7141 -5.7141 -5.6895 -5.6895 -5.5041 -5.5041 -4.3231 -4.3231 -3.5241 -3.5241 -3.4879 -3.4879 -3.3979 -3.3979 -1.8136 -1.8136 0.8721 0.8721 3.1228 3.1228 3.6217 3.6217 4.0364 4.0364 5.1778 5.1778 5.9913 5.9913 6.1219 6.1219 7.5021 7.5021 7.9946 7.9946 8.4780 8.4780 10.3341 10.3341 k = 0.1397-0.2289-0.4413 ( 4507 PWs) bands (ev): -5.7143 -5.7143 -5.6886 -5.6886 -5.4635 -5.4635 -4.3134 -4.3134 -3.5238 -3.5238 -3.4871 -3.4871 -3.3865 -3.3865 -1.8255 -1.8255 0.8315 0.8315 3.0218 3.0218 3.5126 3.5126 3.9863 3.9863 5.2077 5.2077 6.0375 6.0375 6.1325 6.1325 7.5144 7.5144 7.9046 7.9046 8.4004 8.4004 10.4415 10.4415 k = 0.1467-0.2404-0.4634 ( 4515 PWs) bands (ev): -5.7150 -5.7150 -5.6880 -5.6880 -5.4202 -5.4202 -4.3040 -4.3040 -3.5237 -3.5237 -3.4863 -3.4863 -3.3750 -3.3750 -1.8407 -1.8407 0.7963 0.7963 2.9248 2.9248 3.4035 3.4035 3.9341 3.9341 5.2383 5.2383 6.0681 6.0681 6.1584 6.1584 7.5198 7.5198 7.8199 7.8199 8.3194 8.3194 10.5364 10.5364 k = 0.1537-0.2518-0.4854 ( 4517 PWs) bands (ev): -5.7159 -5.7159 -5.6876 -5.6876 -5.3747 -5.3747 -4.2948 -4.2948 -3.5237 -3.5237 -3.4854 -3.4854 -3.3633 -3.3633 -1.8594 -1.8594 0.7667 0.7667 2.8322 2.8322 3.2955 3.2955 3.8797 3.8797 5.2686 5.2686 6.0824 6.0824 6.1993 6.1993 7.5119 7.5119 7.7483 7.7483 8.2388 8.2388 10.6152 10.6152 k = 0.1607-0.2633-0.5075 ( 4525 PWs) bands (ev): -5.7169 -5.7169 -5.6874 -5.6874 -5.3271 -5.3271 -4.2860 -4.2860 -3.5238 -3.5238 -3.4845 -3.4845 -3.3516 -3.3516 -1.8817 -1.8817 0.7430 0.7430 2.7444 2.7444 3.1894 3.1894 3.8232 3.8232 5.2975 5.2975 6.0886 6.0886 6.2450 6.2450 7.4823 7.4823 7.6994 7.6994 8.1621 8.1621 10.6775 10.6775 k = 0.1677-0.2747-0.5296 ( 4527 PWs) bands (ev): -5.7180 -5.7180 -5.6874 -5.6874 -5.2778 -5.2778 -4.2776 -4.2776 -3.5239 -3.5239 -3.4836 -3.4836 -3.3400 -3.3400 -1.9077 -1.9077 0.7253 0.7253 2.6616 2.6616 3.0859 3.0859 3.7645 3.7645 5.3238 5.3238 6.0917 6.0917 6.2889 6.2889 7.4313 7.4313 7.6741 7.6741 8.0927 8.0927 10.7265 10.7265 k = 0.1747-0.2862-0.5516 ( 4537 PWs) bands (ev): -5.7190 -5.7190 -5.6875 -5.6875 -5.2269 -5.2269 -4.2696 -4.2696 -3.5240 -3.5240 -3.4827 -3.4827 -3.3287 -3.3287 -1.9372 -1.9372 0.7133 0.7133 2.5841 2.5841 2.9857 2.9857 3.7040 3.7040 5.3462 5.3462 6.0932 6.0932 6.3270 6.3270 7.3710 7.3710 7.6619 7.6619 8.0341 8.0341 10.7664 10.7664 k = 0.1817-0.2976-0.5737 ( 4533 PWs) bands (ev): -5.7201 -5.7201 -5.6876 -5.6876 -5.1745 -5.1745 -4.2621 -4.2621 -3.5242 -3.5242 -3.4818 -3.4818 -3.3177 -3.3177 -1.9701 -1.9701 0.7070 0.7070 2.5123 2.5123 2.8893 2.8893 3.6418 3.6418 5.3634 5.3634 6.0936 6.0936 6.3559 6.3559 7.3129 7.3129 7.6537 7.6537 7.9888 7.9888 10.8012 10.8012 k = 0.1886-0.3091-0.5958 ( 4535 PWs) bands (ev): -5.7210 -5.7210 -5.6879 -5.6879 -5.1208 -5.1208 -4.2551 -4.2551 -3.5244 -3.5244 -3.4808 -3.4808 -3.3073 -3.3073 -2.0063 -2.0063 0.7058 0.7058 2.4461 2.4461 2.7974 2.7974 3.5782 3.5782 5.3739 5.3739 6.0928 6.0928 6.3723 6.3723 7.2640 7.2640 7.6462 7.6462 7.9580 7.9580 10.8333 10.8333 k = 0.1956-0.3205-0.6178 ( 4533 PWs) bands (ev): -5.7218 -5.7218 -5.6883 -5.6883 -5.0661 -5.0661 -4.2486 -4.2486 -3.5245 -3.5245 -3.4799 -3.4799 -3.2975 -3.2975 -2.0454 -2.0454 0.7092 0.7092 2.3860 2.3860 2.7107 2.7107 3.5133 3.5133 5.3765 5.3765 6.0908 6.0908 6.3735 6.3735 7.2288 7.2288 7.6404 7.6404 7.9407 7.9407 10.8642 10.8642 k = 0.2026-0.3320-0.6399 ( 4537 PWs) bands (ev): -5.7226 -5.7226 -5.6888 -5.6888 -5.0104 -5.0104 -4.2426 -4.2426 -3.5246 -3.5246 -3.4790 -3.4790 -3.2885 -3.2885 -2.0870 -2.0870 0.7165 0.7165 2.3320 2.3320 2.6297 2.6297 3.4475 3.4475 5.3703 5.3703 6.0875 6.0875 6.3577 6.3577 7.2096 7.2096 7.6395 7.6395 7.9344 7.9344 10.8946 10.8946 k = 0.2096-0.3434-0.6620 ( 4545 PWs) bands (ev): -5.7232 -5.7232 -5.6894 -5.6894 -4.9540 -4.9540 -4.2372 -4.2372 -3.5245 -3.5245 -3.4782 -3.4782 -3.2804 -3.2804 -2.1308 -2.1308 0.7269 0.7269 2.2844 2.2844 2.5554 2.5554 3.3809 3.3809 5.3545 5.3545 6.0823 6.0823 6.3257 6.3257 7.2069 7.2069 7.6462 7.6462 7.9368 7.9368 10.9247 10.9247 k = 0.2166-0.3549-0.6840 ( 4545 PWs) bands (ev): -5.7237 -5.7237 -5.6900 -5.6900 -4.8971 -4.8971 -4.2324 -4.2324 -3.5242 -3.5242 -3.4773 -3.4773 -3.2733 -3.2733 -2.1763 -2.1763 0.7394 0.7394 2.2432 2.2432 2.4885 2.4885 3.3138 3.3138 5.3291 5.3291 6.0746 6.0746 6.2801 6.2801 7.2191 7.2191 7.6615 7.6615 7.9462 7.9462 10.9543 10.9543 k = 0.2236-0.3663-0.7061 ( 4541 PWs) bands (ev): -5.7241 -5.7241 -5.6907 -5.6907 -4.8401 -4.8401 -4.2282 -4.2282 -3.5236 -3.5236 -3.4764 -3.4764 -3.2673 -3.2673 -2.2231 -2.2231 0.7528 0.7528 2.2086 2.2086 2.4300 2.4300 3.2464 3.2464 5.2942 5.2942 6.0626 6.0626 6.2258 6.2258 7.2442 7.2442 7.6845 7.6845 7.9625 7.9625 10.9831 10.9831 k = 0.2306-0.3778-0.7282 ( 4541 PWs) bands (ev): -5.7244 -5.7244 -5.6915 -5.6915 -4.7832 -4.7832 -4.2245 -4.2245 -3.5225 -3.5225 -3.4756 -3.4756 -3.2626 -3.2626 -2.2708 -2.2708 0.7662 0.7662 2.1808 2.1808 2.3809 2.3809 3.1789 3.1789 5.2506 5.2506 6.0418 6.0418 6.1701 6.1701 7.2800 7.2800 7.7125 7.7125 7.9868 7.9868 11.0108 11.0108 k = 0.2375-0.3892-0.7502 ( 4533 PWs) bands (ev): -5.7244 -5.7244 -5.6923 -5.6923 -4.7267 -4.7267 -4.2215 -4.2215 -3.5210 -3.5210 -3.4747 -3.4747 -3.2591 -3.2591 -2.3189 -2.3189 0.7782 0.7782 2.1597 2.1597 2.3420 2.3420 3.1114 3.1114 5.1994 5.1994 6.0032 6.0032 6.1247 6.1247 7.3244 7.3244 7.7419 7.7419 8.0212 8.0212 11.0369 11.0369 k = 0.2445-0.4007-0.7723 ( 4531 PWs) bands (ev): -5.7244 -5.7244 -5.6932 -5.6932 -4.6711 -4.6711 -4.2190 -4.2190 -3.5187 -3.5187 -3.4738 -3.4738 -3.2570 -3.2570 -2.3670 -2.3670 0.7877 0.7877 2.1455 2.1455 2.3143 2.3143 3.0443 3.0443 5.1417 5.1417 5.9429 5.9429 6.0957 6.0957 7.3755 7.3755 7.7695 7.7695 8.0678 8.0678 11.0611 11.0611 k = 0.2515-0.4121-0.7944 ( 4535 PWs) bands (ev): -5.7242 -5.7242 -5.6942 -5.6942 -4.6168 -4.6168 -4.2171 -4.2171 -3.5157 -3.5157 -3.4728 -3.4728 -3.2563 -3.2563 -2.4147 -2.4147 0.7939 0.7939 2.1382 2.1382 2.2983 2.2983 2.9777 2.9777 5.0788 5.0788 5.8688 5.8688 6.0765 6.0765 7.4304 7.4304 7.7945 7.7945 8.1272 8.1272 11.0834 11.0834 k = 0.2585-0.4236-0.8164 ( 4541 PWs) bands (ev): -5.7239 -5.7239 -5.6953 -5.6953 -4.5642 -4.5642 -4.2158 -4.2158 -3.5117 -3.5117 -3.4716 -3.4716 -3.2570 -3.2570 -2.4615 -2.4615 0.7959 0.7959 2.1379 2.1379 2.2945 2.2945 2.9118 2.9118 5.0118 5.0118 5.7884 5.7884 6.0610 6.0610 7.4858 7.4858 7.8194 7.8194 8.1982 8.1982 11.1035 11.1035 k = 0.2655-0.4350-0.8385 ( 4545 PWs) bands (ev): -5.7234 -5.7234 -5.6965 -5.6965 -4.5139 -4.5139 -4.2151 -4.2151 -3.5066 -3.5066 -3.4701 -3.4701 -3.2591 -3.2591 -2.5071 -2.5071 0.7935 0.7935 2.1445 2.1445 2.3030 2.3030 2.8470 2.8470 4.9419 4.9419 5.7053 5.7053 6.0466 6.0466 7.5365 7.5365 7.8491 7.8491 8.2790 8.2790 11.1212 11.1212 k = 0.2725-0.4464-0.8606 ( 4545 PWs) bands (ev): -5.7228 -5.7228 -5.6977 -5.6977 -4.4665 -4.4665 -4.2150 -4.2150 -3.5005 -3.5005 -3.4680 -3.4680 -3.2626 -3.2626 -2.5510 -2.5510 0.7868 0.7868 2.1576 2.1576 2.3235 2.3235 2.7834 2.7834 4.8700 4.8700 5.6212 5.6212 6.0324 6.0324 7.5761 7.5761 7.8901 7.8901 8.3676 8.3676 11.1362 11.1362 k = 0.2795-0.4579-0.8826 ( 4549 PWs) bands (ev): -5.7220 -5.7220 -5.6990 -5.6990 -4.4225 -4.4225 -4.2154 -4.2154 -3.4940 -3.4940 -3.4645 -3.4645 -3.2674 -3.2674 -2.5928 -2.5928 0.7760 0.7760 2.1767 2.1767 2.3554 2.3554 2.7217 2.7217 4.7970 4.7970 5.5372 5.5372 6.0179 6.0179 7.6006 7.6006 7.9469 7.9469 8.4626 8.4626 11.1477 11.1477 k = 0.2865-0.4693-0.9047 ( 4549 PWs) bands (ev): -5.7211 -5.7211 -5.7003 -5.7003 -4.3826 -4.3826 -4.2164 -4.2164 -3.4880 -3.4880 -3.4584 -3.4584 -3.2734 -3.2734 -2.6322 -2.6322 0.7620 0.7620 2.2011 2.2011 2.3979 2.3979 2.6626 2.6626 4.7238 4.7238 5.4540 5.4540 6.0031 6.0031 7.6102 7.6102 8.0192 8.0192 8.5625 8.5625 11.1548 11.1548 k = 0.2934-0.4808-0.9268 ( 4549 PWs) bands (ev): -5.7201 -5.7201 -5.7017 -5.7017 -4.3472 -4.3472 -4.2178 -4.2178 -3.4835 -3.4835 -3.4486 -3.4486 -3.2806 -3.2806 -2.6687 -2.6687 0.7456 0.7456 2.2294 2.2294 2.4493 2.4493 2.6078 2.6078 4.6508 4.6508 5.3721 5.3721 5.9879 5.9879 7.6082 7.6082 8.1038 8.1038 8.6665 8.6665 11.1557 11.1557 k = 0.3004-0.4922-0.9488 ( 4553 PWs) bands (ev): -5.7190 -5.7190 -5.7032 -5.7032 -4.3168 -4.3168 -4.2197 -4.2197 -3.4808 -3.4808 -3.4350 -3.4350 -3.2888 -3.2888 -2.7019 -2.7019 0.7276 0.7276 2.2588 2.2588 2.5044 2.5044 2.5640 2.5640 4.5790 4.5790 5.2920 5.2920 5.9724 5.9724 7.5980 7.5980 8.1973 8.1973 8.7735 8.7735 11.1482 11.1482 k = 0.3074-0.5037-0.9709 ( 4557 PWs) bands (ev): -5.7178 -5.7178 -5.7046 -5.7046 -4.2919 -4.2919 -4.2219 -4.2219 -3.4792 -3.4792 -3.4185 -3.4185 -3.2980 -3.2980 -2.7313 -2.7313 0.7091 0.7091 2.2834 2.2834 2.5104 2.5104 2.5886 2.5886 4.5087 4.5087 5.2141 5.2141 5.9567 5.9567 7.5819 7.5819 8.2970 8.2970 8.8828 8.8828 11.1296 11.1296 k = 0.3144-0.5151-0.9930 ( 4557 PWs) bands (ev): -5.7166 -5.7166 -5.7061 -5.7061 -4.2726 -4.2726 -4.2241 -4.2241 -3.4782 -3.4782 -3.4001 -3.4001 -3.3078 -3.3078 -2.7565 -2.7565 0.6907 0.6907 2.2915 2.2915 2.4992 2.4992 2.6597 2.6597 4.4406 4.4406 5.1387 5.1387 5.9409 5.9409 7.5617 7.5617 8.4012 8.4012 8.9935 8.9935 11.0945 11.0945 k = 0.3214-0.5266-1.0150 ( 4551 PWs) bands (ev): -5.7154 -5.7154 -5.7075 -5.7075 -4.2596 -4.2596 -4.2258 -4.2258 -3.4776 -3.4776 -3.3809 -3.3809 -3.3183 -3.3183 -2.7768 -2.7768 0.6734 0.6734 2.2745 2.2745 2.5170 2.5170 2.7383 2.7383 4.3754 4.3754 5.0663 5.0663 5.9252 5.9252 7.5383 7.5383 8.5084 8.5084 9.1045 9.1045 11.0084 11.0084 k = 0.3284-0.5380-1.0371 ( 4549 PWs) bands (ev): -5.7145 -5.7145 -5.7085 -5.7085 -4.2530 -4.2530 -4.2264 -4.2264 -3.4773 -3.4773 -3.3622 -3.3622 -3.3288 -3.3288 -2.7917 -2.7917 0.6578 0.6578 2.2394 2.2394 2.5583 2.5583 2.8210 2.8210 4.3138 4.3138 4.9973 4.9973 5.9098 5.9098 7.5125 7.5125 8.6176 8.6176 9.2144 9.2144 10.8955 10.8955 k = 0.3354-0.5495-1.0592 ( 4551 PWs) bands (ev): -5.7144 -5.7144 -5.7087 -5.7087 -4.2522 -4.2522 -4.2262 -4.2262 -3.4771 -3.4771 -3.3489 -3.3489 -3.3355 -3.3355 -2.8008 -2.8008 0.6444 0.6444 2.1963 2.1963 2.6129 2.6129 2.9059 2.9059 4.2565 4.2565 4.9322 4.9322 5.8948 5.8948 7.4851 7.4851 8.7273 8.7273 9.3215 9.3215 10.7728 10.7728 k = 0.3423-0.5609-1.0812 ( 4545 PWs) bands (ev): -5.7153 -5.7153 -5.7078 -5.7078 -4.2551 -4.2551 -4.2268 -4.2268 -3.4771 -3.4771 -3.3552 -3.3552 -3.3251 -3.3251 -2.8036 -2.8036 0.6337 0.6337 2.1505 2.1505 2.6750 2.6750 2.9916 2.9916 4.2046 4.2046 4.8717 4.8717 5.8805 5.8805 7.4564 7.4564 8.8363 8.8363 9.4230 9.4230 10.6429 10.6429 k = 0.6577-0.4204-0.9958 ( 4545 PWs) bands (ev): -5.7153 -5.7153 -5.7078 -5.7078 -4.2551 -4.2551 -4.2268 -4.2268 -3.4771 -3.4771 -3.3552 -3.3552 -3.3251 -3.3251 -2.8036 -2.8036 0.6337 0.6337 2.1505 2.1505 2.6750 2.6750 2.9916 2.9916 4.2046 4.2046 4.8717 4.8717 5.8805 5.8805 7.4564 7.4564 8.8363 8.8363 9.4230 9.4230 10.6429 10.6429 k = 0.6508-0.3960-0.9958 ( 4551 PWs) bands (ev): -5.7168 -5.7168 -5.7064 -5.7064 -4.2597 -4.2597 -4.2294 -4.2294 -3.4773 -3.4773 -3.3662 -3.3662 -3.3131 -3.3131 -2.8003 -2.8003 0.6262 0.6262 2.1050 2.1050 2.7401 2.7401 3.0746 3.0746 4.1601 4.1601 4.8176 4.8176 5.8673 5.8673 7.4273 7.4273 8.9405 8.9405 9.5132 9.5132 10.5110 10.5110 k = 0.6439-0.3716-0.9958 ( 4551 PWs) bands (ev): -5.7184 -5.7184 -5.7048 -5.7048 -4.2654 -4.2654 -4.2341 -4.2341 -3.4775 -3.4775 -3.3776 -3.3776 -3.3038 -3.3038 -2.7912 -2.7912 0.6221 0.6221 2.0601 2.0601 2.8073 2.8073 3.1546 3.1546 4.1235 4.1235 4.7696 4.7696 5.8552 5.8552 7.3978 7.3978 9.0391 9.0391 9.5881 9.5881 10.3779 10.3779 k = 0.6371-0.3472-0.9958 ( 4553 PWs) bands (ev): -5.7202 -5.7202 -5.7030 -5.7030 -4.2719 -4.2719 -4.2408 -4.2408 -3.4779 -3.4779 -3.3890 -3.3890 -3.2977 -3.2977 -2.7769 -2.7769 0.6214 0.6214 2.0163 2.0163 2.8743 2.8743 3.2297 3.2297 4.0963 4.0963 4.7292 4.7292 5.8446 5.8446 7.3679 7.3679 9.1274 9.1274 9.6393 9.6393 10.2480 10.2480 k = 0.6302-0.3228-0.9958 ( 4553 PWs) bands (ev): -5.7221 -5.7221 -5.7011 -5.7011 -4.2791 -4.2791 -4.2490 -4.2490 -3.4783 -3.4783 -3.4002 -3.4002 -3.2946 -3.2946 -2.7583 -2.7583 0.6243 0.6243 1.9739 1.9739 2.9390 2.9390 3.2978 3.2978 4.0803 4.0803 4.6978 4.6978 5.8357 5.8357 7.3381 7.3381 9.1972 9.1972 9.6576 9.6576 10.1290 10.1290 k = 0.6234-0.2985-0.9958 ( 4543 PWs) bands (ev): -5.7239 -5.7239 -5.6992 -5.6992 -4.2868 -4.2868 -4.2583 -4.2583 -3.4790 -3.4790 -3.4111 -3.4111 -3.2939 -3.2939 -2.7364 -2.7364 0.6308 0.6308 1.9331 1.9331 2.9983 2.9983 3.3575 3.3575 4.0769 4.0769 4.6774 4.6774 5.8289 5.8289 7.3084 7.3084 9.2355 9.2355 9.6363 9.6363 10.0352 10.0352 k = 0.6165-0.2741-0.9958 ( 4539 PWs) bands (ev): -5.7258 -5.7258 -5.6972 -5.6972 -4.2952 -4.2952 -4.2683 -4.2683 -3.4798 -3.4798 -3.4214 -3.4214 -3.2951 -3.2951 -2.7123 -2.7123 0.6410 0.6410 1.8940 1.8940 3.0492 3.0492 3.4086 3.4086 4.0866 4.0866 4.6700 4.6700 5.8247 5.8247 7.2791 7.2791 9.2276 9.2276 9.5737 9.5737 9.9858 9.9858 k = 0.6097-0.2497-0.9958 ( 4541 PWs) bands (ev): -5.7277 -5.7277 -5.6953 -5.6953 -4.3042 -4.3042 -4.2786 -4.2786 -3.4809 -3.4809 -3.4310 -3.4310 -3.2977 -3.2977 -2.6870 -2.6870 0.6548 0.6548 1.8568 1.8568 3.0886 3.0886 3.4516 3.4516 4.1090 4.1090 4.6774 4.6774 5.8237 5.8237 7.2502 7.2502 9.1689 9.1689 9.4768 9.4768 9.9874 9.9874 k = 0.6028-0.2253-0.9958 ( 4539 PWs) bands (ev): -5.7295 -5.7295 -5.6933 -5.6933 -4.3139 -4.3139 -4.2887 -4.2887 -3.4824 -3.4824 -3.4399 -3.4399 -3.3013 -3.3013 -2.6611 -2.6611 0.6719 0.6719 1.8216 1.8216 3.1146 3.1146 3.4874 3.4874 4.1430 4.1430 4.7005 4.7005 5.8265 5.8265 7.2218 7.2218 9.0692 9.0692 9.3592 9.3592 10.0247 10.0247 k = 0.5960-0.2009-0.9958 ( 4535 PWs) bands (ev): -5.7314 -5.7314 -5.6915 -5.6915 -4.3242 -4.3242 -4.2983 -4.2983 -3.4844 -3.4844 -3.4476 -3.4476 -3.3055 -3.3055 -2.6355 -2.6355 0.6921 0.6921 1.7884 1.7884 3.1274 3.1274 3.5161 3.5161 4.1879 4.1879 4.7385 4.7385 5.8339 5.8339 7.1940 7.1940 8.9432 8.9432 9.2315 9.2315 10.0768 10.0768 k = 0.5891-0.1765-0.9958 ( 4533 PWs) bands (ev): -5.7331 -5.7331 -5.6896 -5.6896 -4.3350 -4.3350 -4.3073 -4.3073 -3.4872 -3.4872 -3.4542 -3.4542 -3.3100 -3.3100 -2.6106 -2.6106 0.7150 0.7150 1.7573 1.7573 3.1287 3.1287 3.5368 3.5368 4.2434 4.2434 4.7894 4.7894 5.8469 5.8469 7.1669 7.1669 8.8015 8.8015 9.0997 9.0997 10.1273 10.1273 k = 0.5823-0.1521-0.9958 ( 4537 PWs) bands (ev): -5.7348 -5.7348 -5.6878 -5.6878 -4.3460 -4.3460 -4.3158 -4.3158 -3.4907 -3.4907 -3.4593 -3.4593 -3.3146 -3.3146 -2.5869 -2.5869 0.7402 0.7402 1.7283 1.7283 3.1211 3.1211 3.5488 3.5488 4.3091 4.3091 4.8499 4.8499 5.8665 5.8665 7.1403 7.1403 8.6511 8.6511 8.9668 8.9668 10.1632 10.1632 k = 0.5754-0.1277-0.9958 ( 4537 PWs) bands (ev): -5.7364 -5.7364 -5.6861 -5.6861 -4.3569 -4.3569 -4.3236 -4.3236 -3.4949 -3.4949 -3.4631 -3.4631 -3.3191 -3.3191 -2.5646 -2.5646 0.7673 0.7673 1.7015 1.7015 3.1073 3.1073 3.5527 3.5527 4.3835 4.3835 4.9168 4.9168 5.8938 5.8938 7.1140 7.1140 8.4965 8.4965 8.8347 8.8347 10.1749 10.1749 k = 0.5685-0.1033-0.9958 ( 4533 PWs) bands (ev): -5.7380 -5.7380 -5.6845 -5.6845 -4.3675 -4.3675 -4.3308 -4.3308 -3.4995 -3.4995 -3.4659 -3.4659 -3.3234 -3.3234 -2.5440 -2.5440 0.7957 0.7957 1.6768 1.6768 3.0894 3.0894 3.5496 3.5496 4.4643 4.4643 4.9868 4.9868 5.9298 5.9298 7.0879 7.0879 8.3409 8.3409 8.7048 8.7048 10.1592 10.1592 k = 0.5617-0.0790-0.9958 ( 4527 PWs) bands (ev): -5.7394 -5.7394 -5.6830 -5.6830 -4.3776 -4.3776 -4.3374 -4.3374 -3.5043 -3.5043 -3.4678 -3.4678 -3.3275 -3.3275 -2.5252 -2.5252 0.8246 0.8246 1.6544 1.6544 3.0692 3.0692 3.5413 3.5413 4.5484 4.5484 5.0578 5.0578 5.9752 5.9752 7.0615 7.0615 8.1868 8.1868 8.5780 8.5780 10.1209 10.1209 k = 0.5548-0.0546-0.9958 ( 4525 PWs) bands (ev): -5.7407 -5.7407 -5.6816 -5.6816 -4.3869 -4.3869 -4.3435 -4.3435 -3.5089 -3.5089 -3.4692 -3.4692 -3.3312 -3.3312 -2.5084 -2.5084 0.8535 0.8535 1.6343 1.6343 3.0480 3.0480 3.5297 3.5297 4.6323 4.6323 5.1288 5.1288 6.0300 6.0300 7.0341 7.0341 8.0368 8.0368 8.4552 8.4552 10.0684 10.0684 k = 0.5480-0.0302-0.9958 ( 4525 PWs) bands (ev): -5.7419 -5.7419 -5.6804 -5.6804 -4.3955 -4.3955 -4.3490 -4.3490 -3.5132 -3.5132 -3.4703 -3.4703 -3.3345 -3.3345 -2.4936 -2.4936 0.8816 0.8816 1.6165 1.6165 3.0269 3.0269 3.5163 3.5163 4.7120 4.7120 5.1996 5.1996 6.0937 6.0937 7.0046 7.0046 7.8935 7.8935 8.3376 8.3376 10.0094 10.0094 k = 0.5411-0.0058-0.9958 ( 4527 PWs) bands (ev): -5.7430 -5.7430 -5.6793 -5.6793 -4.4030 -4.4030 -4.3538 -4.3538 -3.5171 -3.5171 -3.4710 -3.4710 -3.3375 -3.3375 -2.4807 -2.4807 0.9080 0.9080 1.6010 1.6010 3.0068 3.0068 3.5025 3.5025 4.7840 4.7840 5.2708 5.2708 6.1649 6.1649 6.9719 6.9719 7.7602 7.7602 8.2265 8.2265 9.9499 9.9499 k = 0.5343 0.0186-0.9958 ( 4524 PWs) bands (ev): -5.7439 -5.7439 -5.6783 -5.6783 -4.4096 -4.4096 -4.3579 -4.3579 -3.5204 -3.5204 -3.4716 -3.4716 -3.3400 -3.3400 -2.4699 -2.4699 0.9321 0.9321 1.5878 1.5878 2.9884 2.9884 3.4893 3.4893 4.8453 4.8453 5.3423 5.3423 6.2412 6.2412 6.9339 6.9339 7.6405 7.6405 8.1238 8.1238 9.8943 9.8943 k = 0.5274 0.0430-0.9958 ( 4532 PWs) bands (ev): -5.7446 -5.7446 -5.6775 -5.6775 -4.4150 -4.4150 -4.3614 -4.3614 -3.5232 -3.5232 -3.4721 -3.4721 -3.3421 -3.3421 -2.4610 -2.4610 0.9531 0.9531 1.5770 1.5770 2.9724 2.9724 3.4775 3.4775 4.8944 4.8944 5.4126 5.4126 6.3202 6.3202 6.8892 6.8892 7.5385 7.5385 8.0318 8.0318 9.8456 9.8456 k = 0.5206 0.0674-0.9958 ( 4528 PWs) bands (ev): -5.7452 -5.7452 -5.6769 -5.6769 -4.4193 -4.4193 -4.3641 -4.3641 -3.5254 -3.5254 -3.4724 -3.4724 -3.3437 -3.3437 -2.4542 -2.4542 0.9702 0.9702 1.5685 1.5685 2.9594 2.9594 3.4677 3.4677 4.9311 4.9311 5.4776 5.4776 6.3989 6.3989 6.8369 6.8369 7.4577 7.4577 7.9539 7.9539 9.8057 9.8057 k = 0.5137 0.0918-0.9958 ( 4530 PWs) bands (ev): -5.7457 -5.7457 -5.6764 -5.6764 -4.4224 -4.4224 -4.3660 -4.3660 -3.5269 -3.5269 -3.4726 -3.4726 -3.3448 -3.3448 -2.4493 -2.4493 0.9829 0.9829 1.5625 1.5625 2.9497 2.9497 3.4604 3.4604 4.9562 4.9562 5.5315 5.5315 6.4744 6.4744 6.7785 6.7785 7.4001 7.4001 7.8939 7.8939 9.7763 9.7763 k = 0.5069 0.1161-0.9958 ( 4528 PWs) bands (ev): -5.7459 -5.7459 -5.6762 -5.6762 -4.4243 -4.4243 -4.3672 -4.3672 -3.5279 -3.5279 -3.4727 -3.4727 -3.3455 -3.3455 -2.4464 -2.4464 0.9907 0.9907 1.5589 1.5589 2.9437 2.9437 3.4560 3.4560 4.9707 4.9707 5.5677 5.5677 6.5421 6.5421 6.7197 6.7197 7.3661 7.3661 7.8558 7.8558 9.7582 9.7582 k = 0.5000 0.1405-0.9958 ( 4534 PWs) bands (ev): -5.7460 -5.7460 -5.6761 -5.6761 -4.4249 -4.4249 -4.3676 -4.3676 -3.5282 -3.5282 -3.4728 -3.4728 -3.3458 -3.3458 -2.4454 -2.4454 0.9933 0.9933 1.5577 1.5577 2.9417 2.9417 3.4545 3.4545 4.9754 4.9754 5.5805 5.5805 6.5794 6.5794 6.6850 6.6850 7.3548 7.3548 7.8427 7.8427 9.7521 9.7521 k = 0.5000 0.1405-0.9958 ( 4534 PWs) bands (ev): -5.7460 -5.7460 -5.6761 -5.6761 -4.4249 -4.4249 -4.3676 -4.3676 -3.5282 -3.5282 -3.4728 -3.4728 -3.3458 -3.3458 -2.4454 -2.4454 0.9933 0.9933 1.5577 1.5577 2.9417 2.9417 3.4545 3.4545 4.9754 4.9754 5.5805 5.5805 6.5794 6.5794 6.6850 6.6850 7.3548 7.3548 7.8427 7.8427 9.7521 9.7521 k = 0.5197 0.1461-0.9851 ( 4532 PWs) bands (ev): -5.7460 -5.7460 -5.6761 -5.6761 -4.4269 -4.4269 -4.3655 -4.3655 -3.5282 -3.5282 -3.4728 -3.4728 -3.3462 -3.3462 -2.4452 -2.4452 0.9894 0.9894 1.5644 1.5644 2.9433 2.9433 3.4556 3.4556 4.9678 4.9678 5.5699 5.5699 6.5318 6.5318 6.7337 6.7337 7.3707 7.3707 7.8489 7.8489 9.7538 9.7538 k = 0.5394 0.1516-0.9745 ( 4535 PWs) bands (ev): -5.7461 -5.7461 -5.6761 -5.6761 -4.4324 -4.4324 -4.3601 -4.3601 -3.5282 -3.5282 -3.4727 -3.4727 -3.3473 -3.3473 -2.4447 -2.4447 0.9781 0.9781 1.5839 1.5839 2.9482 2.9482 3.4590 3.4590 4.9450 4.9450 5.5402 5.5402 6.4537 6.4537 6.8148 6.8148 7.4163 7.4163 7.8676 7.8676 9.7586 9.7586 k = 0.5591 0.1571-0.9638 ( 4533 PWs) bands (ev): -5.7463 -5.7463 -5.6761 -5.6761 -4.4399 -4.4399 -4.3526 -4.3526 -3.5283 -3.5283 -3.4725 -3.4725 -3.3492 -3.3492 -2.4437 -2.4437 0.9608 0.9608 1.6149 1.6149 2.9562 2.9562 3.4647 3.4647 4.9067 4.9067 5.4960 5.4960 6.3713 6.3713 6.9023 6.9023 7.4868 7.4868 7.8993 7.8993 9.7666 9.7666 k = 0.5788 0.1627-0.9531 ( 4529 PWs) bands (ev): -5.7465 -5.7465 -5.6761 -5.6761 -4.4487 -4.4487 -4.3440 -4.3440 -3.5283 -3.5283 -3.4723 -3.4723 -3.3518 -3.3518 -2.4423 -2.4423 0.9393 0.9393 1.6554 1.6554 2.9674 2.9674 3.4728 3.4728 4.8530 4.8530 5.4430 5.4430 6.2879 6.2879 6.9928 6.9928 7.5755 7.5755 7.9451 7.9451 9.7778 9.7778 k = 0.5985 0.1682-0.9424 ( 4528 PWs) bands (ev): -5.7467 -5.7467 -5.6761 -5.6761 -4.4581 -4.4581 -4.3348 -4.3348 -3.5284 -3.5284 -3.4721 -3.4721 -3.3549 -3.3549 -2.4405 -2.4405 0.9151 0.9151 1.7038 1.7038 2.9816 2.9816 3.4831 3.4831 4.7846 4.7846 5.3862 5.3862 6.2042 6.2042 7.0851 7.0851 7.6750 7.6750 8.0068 8.0068 9.7921 9.7921 k = 0.6182 0.1738-0.9318 ( 4527 PWs) bands (ev): -5.7470 -5.7470 -5.6761 -5.6761 -4.4679 -4.4679 -4.3254 -4.3254 -3.5284 -3.5284 -3.4719 -3.4719 -3.3584 -3.3584 -2.4383 -2.4383 0.8896 0.8896 1.7585 1.7585 2.9986 2.9986 3.4959 3.4959 4.7029 4.7029 5.3288 5.3288 6.1209 6.1209 7.1784 7.1784 7.7778 7.7778 8.0872 8.0872 9.8095 9.8095 k = 0.6379 0.1793-0.9211 ( 4527 PWs) bands (ev): -5.7473 -5.7473 -5.6761 -5.6761 -4.4781 -4.4781 -4.3161 -4.3161 -3.5285 -3.5285 -3.4716 -3.4716 -3.3621 -3.3621 -2.4356 -2.4356 0.8637 0.8637 1.8183 1.8183 3.0183 3.0183 3.5110 3.5110 4.6103 4.6103 5.2728 5.2728 6.0384 6.0384 7.2723 7.2723 7.8778 7.8778 8.1885 8.1885 9.8299 9.8299 k = 0.6577 0.1848-0.9104 ( 4527 PWs) bands (ev): -5.7477 -5.7477 -5.6762 -5.6762 -4.4884 -4.4884 -4.3071 -4.3071 -3.5286 -3.5286 -3.4713 -3.4713 -3.3660 -3.3660 -2.4326 -2.4326 0.8382 0.8382 1.8821 1.8821 3.0405 3.0405 3.5286 3.5286 4.5096 4.5096 5.2186 5.2186 5.9569 5.9569 7.3662 7.3662 7.9721 7.9721 8.3101 8.3101 9.8532 9.8532 k = 0.6577 0.1848-0.9104 ( 4527 PWs) bands (ev): -5.7477 -5.7477 -5.6762 -5.6762 -4.4884 -4.4884 -4.3071 -4.3071 -3.5286 -3.5286 -3.4713 -3.4713 -3.3660 -3.3660 -2.4326 -2.4326 0.8382 0.8382 1.8821 1.8821 3.0405 3.0405 3.5286 3.5286 4.5096 4.5096 5.2186 5.2186 5.9569 5.9569 7.3662 7.3662 7.9721 7.9721 8.3101 8.3101 9.8532 9.8532 k = 0.6536 0.1837-0.8849 ( 4525 PWs) bands (ev): -5.7482 -5.7482 -5.6762 -5.6762 -4.5207 -4.5207 -4.2866 -4.2866 -3.5291 -3.5291 -3.4716 -3.4716 -3.3796 -3.3796 -2.4137 -2.4137 0.8291 0.8291 1.9571 1.9571 3.0345 3.0345 3.5271 3.5271 4.4451 4.4451 5.2192 5.2192 5.9728 5.9728 7.3656 7.3656 7.9903 7.9903 8.3780 8.3780 9.8514 9.8514 k = 0.6496 0.1826-0.8593 ( 4528 PWs) bands (ev): -5.7486 -5.7486 -5.6763 -5.6763 -4.5559 -4.5559 -4.2713 -4.2713 -3.5297 -3.5297 -3.4719 -3.4719 -3.3924 -3.3924 -2.3886 -2.3886 0.8202 0.8202 2.0373 2.0373 3.0319 3.0319 3.5290 3.5290 4.3805 4.3805 5.2237 5.2237 5.9922 5.9922 7.3621 7.3621 7.9992 7.9992 8.4631 8.4631 9.8535 9.8535 k = 0.6455 0.1814-0.8338 ( 4527 PWs) bands (ev): -5.7489 -5.7489 -5.6764 -5.6764 -4.5936 -4.5936 -4.2610 -4.2610 -3.5302 -3.5302 -3.4721 -3.4721 -3.4043 -3.4043 -2.3576 -2.3576 0.8119 0.8119 2.1213 2.1213 3.0328 3.0328 3.5343 3.5343 4.3178 4.3178 5.2314 5.2314 6.0146 6.0146 7.3568 7.3568 8.0021 8.0021 8.5603 8.5603 9.8596 9.8596 k = 0.6415 0.1803-0.8083 ( 4519 PWs) bands (ev): -5.7492 -5.7492 -5.6765 -5.6765 -4.6337 -4.6337 -4.2556 -4.2556 -3.5307 -3.5307 -3.4723 -3.4723 -3.4152 -3.4152 -2.3210 -2.3210 0.8046 0.8046 2.2078 2.2078 3.0374 3.0374 3.5429 3.5429 4.2588 4.2588 5.2418 5.2418 6.0399 6.0399 7.3504 7.3504 8.0017 8.0017 8.6656 8.6656 9.8696 9.8696 k = 0.6374 0.1792-0.7827 ( 4523 PWs) bands (ev): -5.7495 -5.7495 -5.6766 -5.6766 -4.6758 -4.6758 -4.2548 -4.2548 -3.5313 -3.5313 -3.4726 -3.4726 -3.4251 -3.4251 -2.2794 -2.2794 0.7985 0.7985 2.2956 2.2956 3.0458 3.0458 3.5545 3.5545 4.2052 4.2052 5.2545 5.2545 6.0676 6.0676 7.3433 7.3433 7.9994 7.9994 8.7762 8.7762 9.8835 9.8835 k = 0.6334 0.1780-0.7572 ( 4520 PWs) bands (ev): -5.7497 -5.7497 -5.6767 -5.6767 -4.7196 -4.7196 -4.2581 -4.2581 -3.5318 -3.5318 -3.4729 -3.4729 -3.4342 -3.4342 -2.2332 -2.2332 0.7935 0.7935 2.3835 2.3835 3.0579 3.0579 3.5689 3.5689 4.1591 4.1591 5.2691 5.2691 6.0976 6.0976 7.3359 7.3359 7.9960 7.9960 8.8899 8.8899 9.9012 9.9012 k = 0.6294 0.1769-0.7317 ( 4517 PWs) bands (ev): -5.7498 -5.7498 -5.6769 -5.6769 -4.7647 -4.7647 -4.2651 -4.2651 -3.5323 -3.5323 -3.4735 -3.4735 -3.4424 -3.4424 -2.1831 -2.1831 0.7898 0.7898 2.4702 2.4702 3.0736 3.0736 3.5858 3.5858 4.1226 4.1226 5.2853 5.2853 6.1296 6.1296 7.3283 7.3283 7.9922 7.9922 9.0050 9.0050 9.9226 9.9226 k = 0.6253 0.1758-0.7061 ( 4517 PWs) bands (ev): -5.7500 -5.7500 -5.6770 -5.6770 -4.8109 -4.8109 -4.2754 -4.2754 -3.5329 -3.5329 -3.4743 -3.4743 -3.4497 -3.4497 -2.1297 -2.1297 0.7872 0.7872 2.5541 2.5541 3.0926 3.0926 3.6048 3.6048 4.0978 4.0978 5.3028 5.3028 6.1635 6.1635 7.3205 7.3205 7.9882 7.9882 9.1199 9.1199 9.9477 9.9477 k = 0.6213 0.1746-0.6806 ( 4518 PWs) bands (ev): -5.7501 -5.7501 -5.6772 -5.6772 -4.8578 -4.8578 -4.2886 -4.2886 -3.5334 -3.5334 -3.4755 -3.4755 -3.4561 -3.4561 -2.0737 -2.0737 0.7857 0.7857 2.6341 2.6341 3.1146 3.1146 3.6256 3.6256 4.0872 4.0872 5.3215 5.3215 6.1990 6.1990 7.3127 7.3127 7.9841 7.9841 9.2326 9.2326 9.9763 9.9763 k = 0.6172 0.1735-0.6551 ( 4523 PWs) bands (ev): -5.7502 -5.7502 -5.6774 -5.6774 -4.9052 -4.9052 -4.3043 -4.3043 -3.5339 -3.5339 -3.4773 -3.4773 -3.4614 -3.4614 -2.0156 -2.0156 0.7851 0.7851 2.7087 2.7087 3.1390 3.1390 3.6482 3.6482 4.0929 4.0929 5.3411 5.3411 6.2358 6.2358 7.3048 7.3048 7.9800 7.9800 9.3408 9.3408 10.0081 10.0081 k = 0.6132 0.1723-0.6295 ( 4532 PWs) bands (ev): -5.7504 -5.7504 -5.6776 -5.6776 -4.9526 -4.9526 -4.3220 -4.3220 -3.5345 -3.5345 -3.4798 -3.4798 -3.4655 -3.4655 -1.9562 -1.9562 0.7854 0.7854 2.7769 2.7769 3.1655 3.1655 3.6729 3.6729 4.1161 4.1161 5.3615 5.3615 6.2737 6.2737 7.2967 7.2967 7.9758 7.9758 9.4412 9.4412 10.0430 10.0430 k = 0.6091 0.1712-0.6040 ( 4532 PWs) bands (ev): -5.7505 -5.7505 -5.6778 -5.6778 -4.9999 -4.9999 -4.3416 -4.3416 -3.5350 -3.5350 -3.4829 -3.4829 -3.4686 -3.4686 -1.8960 -1.8960 0.7864 0.7864 2.8378 2.8378 3.1940 3.1940 3.7003 3.7003 4.1573 4.1573 5.3823 5.3823 6.3124 6.3124 7.2886 7.2886 7.9716 7.9716 9.5286 9.5286 10.0803 10.0803 k = 0.6051 0.1701-0.5785 ( 4529 PWs) bands (ev): -5.7506 -5.7506 -5.6780 -5.6780 -5.0468 -5.0468 -4.3627 -4.3627 -3.5356 -3.5356 -3.4864 -3.4864 -3.4708 -3.4708 -1.8358 -1.8358 0.7880 0.7880 2.8911 2.8911 3.2248 3.2248 3.7313 3.7313 4.2156 4.2156 5.4035 5.4035 6.3514 6.3514 7.2803 7.2803 7.9673 7.9673 9.5948 9.5948 10.1181 10.1181 k = 0.6011 0.1689-0.5529 ( 4524 PWs) bands (ev): -5.7508 -5.7508 -5.6782 -5.6782 -5.0931 -5.0931 -4.3849 -4.3849 -3.5362 -3.5362 -3.4898 -3.4898 -3.4726 -3.4726 -1.7760 -1.7760 0.7900 0.7900 2.9369 2.9369 3.2588 3.2588 3.7662 3.7662 4.2898 4.2898 5.4247 5.4247 6.3903 6.3903 7.2721 7.2721 7.9630 7.9630 9.6270 9.6270 10.1507 10.1507 k = 0.5970 0.1678-0.5274 ( 4531 PWs) bands (ev): -5.7510 -5.7510 -5.6785 -5.6785 -5.1386 -5.1386 -4.4080 -4.4080 -3.5367 -3.5367 -3.4930 -3.4930 -3.4742 -3.4742 -1.7173 -1.7173 0.7924 0.7924 2.9761 2.9761 3.2969 3.2969 3.8054 3.8054 4.3778 4.3778 5.4458 5.4458 6.4284 6.4284 7.2640 7.2640 7.9587 7.9587 9.6118 9.6118 10.1681 10.1681 k = 0.5930 0.1667-0.5019 ( 4523 PWs) bands (ev): -5.7513 -5.7513 -5.6787 -5.6787 -5.1831 -5.1831 -4.4318 -4.4318 -3.5372 -3.5372 -3.4959 -3.4959 -3.4756 -3.4756 -1.6600 -1.6600 0.7948 0.7948 3.0103 3.0103 3.3396 3.3396 3.8485 3.8485 4.4776 4.4776 5.4666 5.4666 6.4651 6.4651 7.2563 7.2563 7.9544 7.9544 9.5458 9.5458 10.1753 10.1753 k = 0.5889 0.1655-0.4763 ( 4522 PWs) bands (ev): -5.7516 -5.7516 -5.6790 -5.6790 -5.2264 -5.2264 -4.4560 -4.4560 -3.5377 -3.5377 -3.4985 -3.4985 -3.4770 -3.4770 -1.6046 -1.6046 0.7972 0.7972 3.0416 3.0416 3.3868 3.3868 3.8953 3.8953 4.5872 4.5872 5.4869 5.4869 6.4993 6.4993 7.2496 7.2496 7.9502 7.9502 9.4402 9.4402 10.1842 10.1842 k = 0.5849 0.1644-0.4508 ( 4512 PWs) bands (ev): -5.7521 -5.7521 -5.6792 -5.6792 -5.2683 -5.2683 -4.4805 -4.4805 -3.5382 -3.5382 -3.5007 -3.5007 -3.4783 -3.4783 -1.5515 -1.5515 0.7994 0.7994 3.0723 3.0723 3.4383 3.4383 3.9454 3.9454 4.7045 4.7045 5.5066 5.5066 6.5299 6.5299 7.2446 7.2446 7.9463 7.9463 9.3098 9.3098 10.1938 10.1938 k = 0.5808 0.1633-0.4253 ( 4506 PWs) bands (ev): -5.7526 -5.7526 -5.6795 -5.6795 -5.3088 -5.3088 -4.5049 -4.5049 -3.5386 -3.5386 -3.5025 -3.5025 -3.4796 -3.4796 -1.5010 -1.5010 0.8012 0.8012 3.1045 3.1045 3.4933 3.4933 3.9987 3.9987 4.8276 4.8276 5.5257 5.5257 6.5555 6.5555 7.2420 7.2420 7.9429 7.9429 9.1650 9.1650 10.1996 10.1996 k = 0.5768 0.1621-0.3997 ( 4508 PWs) bands (ev): -5.7533 -5.7533 -5.6797 -5.6797 -5.3476 -5.3476 -4.5291 -4.5291 -3.5390 -3.5390 -3.5040 -3.5040 -3.4809 -3.4809 -1.4533 -1.4533 0.8026 0.8026 3.1400 3.1400 3.5514 3.5514 4.0548 4.0548 4.9543 4.9543 5.5445 5.5445 6.5748 6.5748 7.2429 7.2429 7.9403 7.9403 9.0117 9.0117 10.1987 10.1987 k = 0.5728 0.1610-0.3742 ( 4508 PWs) bands (ev): -5.7541 -5.7541 -5.6800 -5.6800 -5.3848 -5.3848 -4.5530 -4.5530 -3.5394 -3.5394 -3.5053 -3.5053 -3.4821 -3.4821 -1.4087 -1.4087 0.8033 0.8033 3.1801 3.1801 3.6120 3.6120 4.1137 4.1137 5.0820 5.0820 5.5638 5.5638 6.5861 6.5861 7.2483 7.2483 7.9388 7.9388 8.8537 8.8537 10.1899 10.1899 k = 0.5687 0.1598-0.3487 ( 4510 PWs) bands (ev): -5.7552 -5.7552 -5.6803 -5.6803 -5.4201 -5.4201 -4.5764 -4.5764 -3.5397 -3.5397 -3.5062 -3.5062 -3.4833 -3.4833 -1.3673 -1.3673 0.8033 0.8033 3.2258 3.2258 3.6748 3.6748 4.1753 4.1753 5.2068 5.2068 5.5858 5.5858 6.5884 6.5884 7.2590 7.2590 7.9386 7.9386 8.6936 8.6936 10.1732 10.1732 k = 0.5647 0.1587-0.3231 ( 4514 PWs) bands (ev): -5.7564 -5.7564 -5.6805 -5.6805 -5.4534 -5.4534 -4.5991 -4.5991 -3.5400 -3.5400 -3.5069 -3.5069 -3.4845 -3.4845 -1.3290 -1.3290 0.8026 0.8026 3.2777 3.2777 3.7392 3.7392 4.2393 4.2393 5.3210 5.3210 5.6162 5.6162 6.5812 6.5812 7.2753 7.2753 7.9401 7.9401 8.5334 8.5334 10.1489 10.1489 k = 0.5606 0.1576-0.2976 ( 4515 PWs) bands (ev): -5.7579 -5.7579 -5.6808 -5.6808 -5.4846 -5.4846 -4.6210 -4.6210 -3.5402 -3.5402 -3.5073 -3.5073 -3.4856 -3.4856 -1.2940 -1.2940 0.8011 0.8011 3.3361 3.3361 3.8051 3.8051 4.3057 4.3057 5.4113 5.4113 5.6663 5.6663 6.5645 6.5645 7.2970 7.2970 7.9433 7.9433 8.3752 8.3752 10.1178 10.1178 k = 0.5566 0.1564-0.2721 ( 4516 PWs) bands (ev): -5.7598 -5.7598 -5.6811 -5.6811 -5.5136 -5.5136 -4.6421 -4.6421 -3.5405 -3.5405 -3.5076 -3.5076 -3.4866 -3.4866 -1.2622 -1.2622 0.7989 0.7989 3.4011 3.4011 3.8720 3.8720 4.3744 4.3744 5.4658 5.4658 5.7454 5.7454 6.5396 6.5396 7.3232 7.3232 7.9477 7.9477 8.2220 8.2220 10.0805 10.0805 k = 0.5526 0.1553-0.2465 ( 4506 PWs) bands (ev): -5.7620 -5.7620 -5.6814 -5.6814 -5.5403 -5.5403 -4.6620 -4.6620 -3.5407 -3.5407 -3.5077 -3.5077 -3.4876 -3.4876 -1.2336 -1.2336 0.7960 0.7960 3.4726 3.4726 3.9397 3.9397 4.4450 4.4450 5.4910 5.4910 5.8434 5.8434 6.5082 6.5082 7.3525 7.3525 7.9478 7.9478 8.0821 8.0821 10.0377 10.0377 k = 0.5485 0.1542-0.2210 ( 4510 PWs) bands (ev): -5.7647 -5.7647 -5.6817 -5.6817 -5.5646 -5.5646 -4.6809 -4.6809 -3.5409 -3.5409 -3.5076 -3.5076 -3.4885 -3.4885 -1.2079 -1.2079 0.7925 0.7925 3.5502 3.5502 4.0081 4.0081 4.5174 4.5174 5.4997 5.4997 5.9421 5.9421 6.4738 6.4738 7.3825 7.3825 7.8986 7.8986 8.0049 8.0049 9.9897 9.9897 k = 0.5445 0.1530-0.1955 ( 4506 PWs) bands (ev): -5.7679 -5.7679 -5.6821 -5.6821 -5.5863 -5.5863 -4.6985 -4.6985 -3.5412 -3.5412 -3.5074 -3.5074 -3.4893 -3.4893 -1.1851 -1.1851 0.7885 0.7885 3.6332 3.6332 4.0768 4.0768 4.5912 4.5912 5.4992 5.4992 6.0254 6.0254 6.4423 6.4423 7.4085 7.4085 7.7923 7.7923 8.0057 8.0057 9.9371 9.9371 k = 0.5404 0.1519-0.1699 ( 4512 PWs) bands (ev): -5.7716 -5.7716 -5.6825 -5.6825 -5.6054 -5.6054 -4.7149 -4.7149 -3.5414 -3.5414 -3.5071 -3.5071 -3.4900 -3.4900 -1.1650 -1.1650 0.7843 0.7843 3.7209 3.7209 4.1458 4.1458 4.6658 4.6658 5.4932 5.4932 6.0771 6.0771 6.4225 6.4225 7.4196 7.4196 7.7073 7.7073 8.0214 8.0214 9.8801 9.8801 k = 0.5364 0.1508-0.1444 ( 4508 PWs) bands (ev): -5.7757 -5.7757 -5.6829 -5.6829 -5.6218 -5.6218 -4.7299 -4.7299 -3.5416 -3.5416 -3.5068 -3.5068 -3.4907 -3.4907 -1.1474 -1.1474 0.7798 0.7798 3.8121 3.8121 4.2150 4.2150 4.7403 4.7403 5.4837 5.4837 6.0850 6.0850 6.4187 6.4187 7.4005 7.4005 7.6746 7.6746 8.0418 8.0418 9.8189 9.8189 k = 0.5323 0.1496-0.1189 ( 4503 PWs) bands (ev): -5.7804 -5.7804 -5.6835 -5.6835 -5.6356 -5.6356 -4.7435 -4.7435 -3.5419 -3.5419 -3.5064 -3.5064 -3.4913 -3.4913 -1.1322 -1.1322 0.7753 0.7753 3.9052 3.9052 4.2845 4.2845 4.8134 4.8134 5.4729 5.4729 6.0543 6.0543 6.4182 6.4182 7.3608 7.3608 7.6931 7.6931 8.0651 8.0651 9.7537 9.7537 k = 0.5283 0.1485-0.0933 ( 4503 PWs) bands (ev): -5.7853 -5.7853 -5.6841 -5.6841 -5.6467 -5.6467 -4.7556 -4.7556 -3.5421 -3.5421 -3.5059 -3.5059 -3.4919 -3.4919 -1.1192 -1.1192 0.7710 0.7710 3.9983 3.9983 4.3545 4.3545 4.8829 4.8829 5.4631 5.4631 6.0003 6.0003 6.4012 6.4012 7.3274 7.3274 7.7406 7.7406 8.0901 8.0901 9.6850 9.6850 k = 0.5243 0.1473-0.0678 ( 4509 PWs) bands (ev): -5.7903 -5.7903 -5.6849 -5.6849 -5.6555 -5.6555 -4.7661 -4.7661 -3.5423 -3.5423 -3.5055 -3.5055 -3.4923 -3.4923 -1.1083 -1.1083 0.7669 0.7669 4.0887 4.0887 4.4257 4.4257 4.9453 4.9453 5.4580 5.4580 5.9342 5.9342 6.3583 6.3583 7.3120 7.3120 7.8035 7.8035 8.1161 8.1161 9.6134 9.6134 k = 0.5202 0.1462-0.0423 ( 4512 PWs) bands (ev): -5.7952 -5.7952 -5.6859 -5.6859 -5.6620 -5.6620 -4.7751 -4.7751 -3.5425 -3.5425 -3.5051 -3.5051 -3.4927 -3.4927 -1.0994 -1.0994 0.7632 0.7632 4.1730 4.1730 4.4987 4.4987 4.9955 4.9955 5.4625 5.4625 5.8630 5.8630 6.2924 6.2924 7.3121 7.3121 7.8742 7.8742 8.1427 8.1427 9.5404 9.5404 k = 0.5162 0.1451-0.0167 ( 4509 PWs) bands (ev): -5.7996 -5.7996 -5.6871 -5.6871 -5.6667 -5.6667 -4.7825 -4.7825 -3.5426 -3.5426 -3.5048 -3.5048 -3.4930 -3.4930 -1.0922 -1.0922 0.7600 0.7600 4.2475 4.2475 4.5739 4.5739 5.0276 5.0276 5.4816 5.4816 5.7919 5.7919 6.2116 6.2116 7.3208 7.3208 7.9458 7.9458 8.1698 8.1698 9.4684 9.4684 k = 0.5121 0.1439 0.0088 ( 4510 PWs) bands (ev): -5.8033 -5.8033 -5.6882 -5.6882 -5.6697 -5.6697 -4.7883 -4.7883 -3.5427 -3.5427 -3.5045 -3.5045 -3.4933 -3.4933 -1.0867 -1.0867 0.7575 0.7575 4.3085 4.3085 4.6500 4.6500 5.0378 5.0378 5.5173 5.5173 5.7264 5.7264 6.1250 6.1250 7.3321 7.3321 8.0103 8.0103 8.1979 8.1979 9.4012 9.4012 k = 0.5081 0.1428 0.0343 ( 4508 PWs) bands (ev): -5.8061 -5.8061 -5.6892 -5.6892 -5.6716 -5.6716 -4.7925 -4.7925 -3.5428 -3.5428 -3.5043 -3.5043 -3.4935 -3.4935 -1.0829 -1.0829 0.7556 0.7556 4.3535 4.3535 4.7232 4.7232 5.0279 5.0279 5.5648 5.5648 5.6726 5.6726 6.0420 6.0420 7.3421 7.3421 8.0591 8.0591 8.2261 8.2261 9.3446 9.3446 k = 0.5040 0.1417 0.0599 ( 4502 PWs) bands (ev): -5.8078 -5.8078 -5.6899 -5.6899 -5.6726 -5.6726 -4.7950 -4.7950 -3.5429 -3.5429 -3.5042 -3.5042 -3.4936 -3.4936 -1.0806 -1.0806 0.7544 0.7544 4.3810 4.3810 4.7835 4.7835 5.0065 5.0065 5.6109 5.6109 5.6369 5.6369 5.9753 5.9753 7.3487 7.3487 8.0880 8.0880 8.2492 8.2492 9.3060 9.3060 k = 0.5000 0.1405 0.0854 ( 4502 PWs) bands (ev): -5.8084 -5.8084 -5.6901 -5.6901 -5.6729 -5.6729 -4.7958 -4.7958 -3.5429 -3.5429 -3.5041 -3.5041 -3.4936 -3.4936 -1.0799 -1.0799 0.7540 0.7540 4.3903 4.3903 4.8098 4.8098 4.9934 4.9934 5.6237 5.6237 5.6326 5.6326 5.9475 5.9475 7.3510 7.3510 8.0972 8.0972 8.2584 8.2584 9.2922 9.2922 k = 0.5000-0.8192-0.4979 ( 4526 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4373 -4.4373 -4.3761 -4.3761 -3.5264 -3.5264 -3.4689 -3.4689 -3.2922 -3.2922 -2.4667 -2.4667 0.5748 0.5748 2.3856 2.3856 3.3988 3.3988 3.5634 3.5634 4.2780 4.2780 4.3819 4.3819 4.9584 4.9584 8.6586 8.6586 9.2318 9.2318 9.6731 9.6731 10.0963 10.0963 k = 0.5225-0.8092-0.4918 ( 4531 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4383 -4.4383 -4.3748 -4.3748 -3.5264 -3.5264 -3.4689 -3.4689 -3.2930 -3.2930 -2.4665 -2.4665 0.5766 0.5766 2.3804 2.3804 3.3962 3.3962 3.5713 3.5713 4.2389 4.2389 4.4196 4.4196 4.9661 4.9661 8.6441 8.6441 9.2147 9.2147 9.6742 9.6742 10.0877 10.0877 k = 0.5450-0.7992-0.4857 ( 4533 PWs) bands (ev): -5.7475 -5.7475 -5.6761 -5.6761 -4.4409 -4.4409 -4.3714 -4.3714 -3.5265 -3.5265 -3.4689 -3.4689 -3.2952 -3.2952 -2.4658 -2.4658 0.5821 0.5821 2.3651 2.3651 3.3884 3.3884 3.5944 3.5944 4.1715 4.1715 4.4830 4.4830 4.9889 4.9889 8.6024 8.6024 9.1670 9.1670 9.6682 9.6682 10.0740 10.0740 k = 0.5676-0.7891-0.4796 ( 4539 PWs) bands (ev): -5.7476 -5.7476 -5.6761 -5.6761 -4.4447 -4.4447 -4.3662 -4.3662 -3.5265 -3.5265 -3.4689 -3.4689 -3.2989 -3.2989 -2.4647 -2.4647 0.5911 0.5911 2.3409 2.3409 3.3758 3.3758 3.6312 3.6312 4.1002 4.1002 4.5482 4.5482 5.0262 5.0262 8.5382 8.5382 9.0963 9.0963 9.6358 9.6358 10.0765 10.0765 k = 0.5901-0.7791-0.4735 ( 4539 PWs) bands (ev): -5.7476 -5.7476 -5.6761 -5.6761 -4.4492 -4.4492 -4.3600 -4.3600 -3.5266 -3.5266 -3.4689 -3.4689 -3.3038 -3.3038 -2.4632 -2.4632 0.6036 0.6036 2.3095 2.3095 3.3586 3.3586 3.6797 3.6797 4.0296 4.0296 4.6119 4.6119 5.0769 5.0769 8.4567 8.4567 9.0098 9.0098 9.5688 9.5688 10.0999 10.0999 k = 0.6126-0.7690-0.4674 ( 4537 PWs) bands (ev): -5.7477 -5.7477 -5.6761 -5.6761 -4.4539 -4.4539 -4.3531 -4.3531 -3.5267 -3.5267 -3.4689 -3.4689 -3.3097 -3.3097 -2.4613 -2.4613 0.6192 0.6192 2.2726 2.2726 3.3371 3.3371 3.7371 3.7371 3.9624 3.9624 4.6737 4.6737 5.1393 5.1393 8.3629 8.3629 8.9126 8.9126 9.4744 9.4744 10.1276 10.1276 k = 0.6351-0.7590-0.4613 ( 4539 PWs) bands (ev): -5.7478 -5.7478 -5.6761 -5.6761 -4.4587 -4.4587 -4.3459 -4.3459 -3.5269 -3.5269 -3.4689 -3.4689 -3.3166 -3.3166 -2.4590 -2.4590 0.6377 0.6377 2.2319 2.2319 3.3118 3.3118 3.7954 3.7954 3.9058 3.9058 4.7341 4.7341 5.2115 5.2115 8.2606 8.2606 8.8088 8.8088 9.3621 9.3621 10.1381 10.1381 k = 0.6577-0.7490-0.4552 ( 4535 PWs) bands (ev): -5.7478 -5.7478 -5.6761 -5.6761 -4.4633 -4.4633 -4.3388 -4.3388 -3.5270 -3.5270 -3.4689 -3.4689 -3.3239 -3.3239 -2.4564 -2.4564 0.6587 0.6587 2.1887 2.1887 3.2829 3.2829 3.8049 3.8049 3.9090 3.9090 4.7939 4.7939 5.2915 5.2915 8.1527 8.1527 8.7011 8.7011 9.2387 9.2387 10.1232 10.1232 k = 0.6802-0.7389-0.4491 ( 4528 PWs) bands (ev): -5.7479 -5.7479 -5.6761 -5.6761 -4.4677 -4.4677 -4.3319 -4.3319 -3.5272 -3.5272 -3.4690 -3.4690 -3.3316 -3.3316 -2.4535 -2.4535 0.6819 0.6819 2.1441 2.1441 3.2511 3.2511 3.7584 3.7584 3.9783 3.9783 4.8537 4.8537 5.3776 5.3776 8.0411 8.0411 8.5916 8.5916 9.1084 9.1084 10.0906 10.0906 k = 0.7027-0.7289-0.4430 ( 4530 PWs) bands (ev): -5.7479 -5.7479 -5.6761 -5.6761 -4.4719 -4.4719 -4.3255 -4.3255 -3.5274 -3.5274 -3.4692 -3.4692 -3.3392 -3.3392 -2.4504 -2.4504 0.7068 0.7068 2.0989 2.0989 3.2168 3.2168 3.7083 3.7083 4.0607 4.0607 4.9139 4.9139 5.4684 5.4684 7.9276 7.9276 8.4822 8.4822 8.9741 8.9741 10.0496 10.0496 k = 0.7252-0.7188-0.4369 ( 4524 PWs) bands (ev): -5.7479 -5.7479 -5.6761 -5.6761 -4.4757 -4.4757 -4.3198 -4.3198 -3.5277 -3.5277 -3.4695 -3.4695 -3.3464 -3.3464 -2.4471 -2.4471 0.7328 0.7328 2.0539 2.0539 3.1807 3.1807 3.6619 3.6619 4.1481 4.1481 4.9745 4.9745 5.5627 5.5627 7.8132 7.8132 8.3742 8.3742 8.8380 8.8380 10.0061 10.0061 k = 0.7477-0.7088-0.4308 ( 4518 PWs) bands (ev): -5.7479 -5.7479 -5.6761 -5.6761 -4.4793 -4.4793 -4.3150 -4.3150 -3.5279 -3.5279 -3.4698 -3.4698 -3.3529 -3.3529 -2.4436 -2.4436 0.7596 0.7596 2.0094 2.0094 3.1440 3.1440 3.6207 3.6207 4.2380 4.2380 5.0356 5.0356 5.6595 5.6595 7.6990 7.6990 8.2685 8.2685 8.7017 8.7017 9.9631 9.9631 k = 0.7703-0.6988-0.4247 ( 4522 PWs) bands (ev): -5.7479 -5.7479 -5.6761 -5.6761 -4.4825 -4.4825 -4.3112 -4.3112 -3.5282 -3.5282 -3.4702 -3.4702 -3.3585 -3.3585 -2.4400 -2.4400 0.7864 0.7864 1.9658 1.9658 3.1076 3.1076 3.5848 3.5848 4.3292 4.3292 5.0968 5.0968 5.7580 5.7580 7.5859 7.5859 8.1660 8.1660 8.5669 8.5669 9.9226 9.9226 k = 0.7928-0.6887-0.4186 ( 4524 PWs) bands (ev): -5.7478 -5.7478 -5.6762 -5.6762 -4.4856 -4.4856 -4.3085 -4.3085 -3.5284 -3.5284 -3.4707 -3.4707 -3.3629 -3.3629 -2.4363 -2.4363 0.8128 0.8128 1.9233 1.9233 3.0727 3.0727 3.5542 3.5542 4.4202 4.4202 5.1580 5.1580 5.8574 5.8574 7.4747 7.4747 8.0672 8.0672 8.4356 8.4356 9.8858 9.8858 k = 0.8153-0.6787-0.4125 ( 4527 PWs) bands (ev): -5.7477 -5.7477 -5.6762 -5.6762 -4.4884 -4.4884 -4.3071 -4.3071 -3.5286 -3.5286 -3.4713 -3.4713 -3.3660 -3.3660 -2.4326 -2.4326 0.8382 0.8382 1.8821 1.8821 3.0405 3.0405 3.5286 3.5286 4.5096 4.5096 5.2186 5.2186 5.9569 5.9569 7.3662 7.3662 7.9721 7.9721 8.3101 8.3101 9.8532 9.8532 Writing output data file TlSbTe2.save init_run : 0.43s CPU 0.59s WALL ( 1 calls) electrons : 148.23s CPU 150.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 148.23s CPU 150.76s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 277 calls) cegterg : 133.79s CPU 134.98s WALL ( 301 calls) Called by sum_band: Called by *egterg: h_psi : 107.94s CPU 108.93s WALL ( 5475 calls) s_psi : 3.02s CPU 3.14s WALL ( 5475 calls) g_psi : 0.15s CPU 0.14s WALL ( 4897 calls) cdiaghg : 25.72s CPU 26.01s WALL ( 5174 calls) cegterg:over : 3.12s CPU 3.10s WALL ( 4897 calls) cegterg:upda : 3.14s CPU 3.12s WALL ( 4897 calls) cegterg:last : 1.21s CPU 1.26s WALL ( 855 calls) cdiaghg:chol : 1.43s CPU 1.52s WALL ( 5174 calls) cdiaghg:inve : 0.86s CPU 0.81s WALL ( 5174 calls) cdiaghg:para : 1.48s CPU 1.47s WALL ( 10348 calls) Called by h_psi: h_psi:vloc : 100.78s CPU 101.89s WALL ( 5475 calls) h_psi:vnl : 7.09s CPU 6.92s WALL ( 5475 calls) add_vuspsi : 3.65s CPU 3.56s WALL ( 5475 calls) General routines calbec : 3.42s CPU 3.34s WALL ( 5475 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 92.55s CPU 93.75s WALL ( 447432 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.15s WALL ( 554 calls) Parallel routines fft_scatter : 23.10s CPU 23.33s WALL ( 447455 calls) PWSCF : 2m40.72s CPU 3m38.25s WALL This run was terminated on: 21:20:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=