Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:54 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: ./Ge.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 8 3 176 99 19 Max 13 9 4 180 107 22 Sum 451 313 109 6375 3695 725 bravais-lattice index = 14 lattice parameter (alat) = 7.5598 a.u. unit-cell volume = 305.4993 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.559767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 372 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0026882 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0026882 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0026882 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0026882 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0026882 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0026882 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0026882 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0026882 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0026882 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0026882 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0026882 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0026882 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0026882 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0026882 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0026882 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0026882 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0026882 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0026882 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0026882 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0026882 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0026882 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0026882 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0026882 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0026882 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0026882 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0026882 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0026882 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026882 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0026882 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0026882 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0026882 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0026882 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0026882 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0026882 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0026882 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0026882 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0026882 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0026882 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0026882 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0026882 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0026882 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0026882 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0026882 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0026882 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0026882 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0026882 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0026882 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0026882 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0026882 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0026882 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0026882 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0026882 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0026882 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0026882 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0026882 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026882 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026882 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0026882 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0026882 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0026882 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0026882 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0026882 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0026882 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0026882 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0026882 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0026882 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0026882 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0026882 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0026882 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0026882 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0026882 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0026882 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0026882 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0026882 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0026882 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0026882 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0026882 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0026882 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0026882 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0026882 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0026882 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0026882 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0026882 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0026882 k( 86) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026882 k( 87) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026882 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026882 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026882 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026882 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026882 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026882 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026882 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026882 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026882 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026882 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026882 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026882 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026882 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026882 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026882 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026882 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026882 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026882 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026882 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026882 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026882 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026882 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0026882 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0026882 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0026882 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0026882 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0026882 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0026882 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0026882 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0026882 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0026882 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0026882 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0026882 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0026882 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0026882 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0026882 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0026882 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0026882 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0026882 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0026882 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0026882 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0026882 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0026882 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0026882 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0026882 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0026882 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0026882 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0026882 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0026882 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0026882 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0026882 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0026882 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0026882 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0026882 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0026882 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0026882 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0026882 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0026882 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0026882 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0026882 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0026882 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0026882 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0026882 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0026882 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0026882 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0026882 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0026882 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0026882 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0026882 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0026882 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0026882 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0026882 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0026882 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0026882 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0026882 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0026882 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0026882 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0026882 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0026882 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0026882 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 169) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026882 k( 170) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026882 k( 171) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026882 k( 172) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026882 k( 173) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026882 k( 174) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026882 k( 175) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026882 k( 176) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026882 k( 177) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026882 k( 178) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026882 k( 179) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026882 k( 180) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026882 k( 181) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026882 k( 182) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026882 k( 183) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026882 k( 184) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026882 k( 185) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026882 k( 186) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026882 k( 187) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026882 k( 188) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026882 k( 189) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026882 k( 190) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026882 k( 191) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026882 k( 192) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026882 k( 193) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026882 k( 194) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026882 k( 195) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026882 k( 196) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026882 k( 197) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026882 k( 198) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026882 k( 199) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026882 k( 200) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026882 k( 201) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026882 k( 202) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026882 k( 203) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026882 k( 204) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026882 k( 205) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026882 k( 206) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026882 k( 207) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026882 k( 208) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026882 k( 209) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026882 k( 210) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026882 k( 211) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026882 k( 212) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026882 k( 213) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026882 k( 214) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026882 k( 215) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026882 k( 216) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026882 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026882 k( 218) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026882 k( 219) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026882 k( 220) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026882 k( 221) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026882 k( 222) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026882 k( 223) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026882 k( 224) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026882 k( 225) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026882 k( 226) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026882 k( 227) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026882 k( 228) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026882 k( 229) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026882 k( 230) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026882 k( 231) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026882 k( 232) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026882 k( 233) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026882 k( 234) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026882 k( 235) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026882 k( 236) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026882 k( 237) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026882 k( 238) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026882 k( 239) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026882 k( 240) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026882 k( 241) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026882 k( 242) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026882 k( 243) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026882 k( 244) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026882 k( 245) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026882 k( 246) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0026882 k( 247) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026882 k( 248) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026882 k( 249) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026882 k( 250) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026882 k( 251) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026882 k( 252) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026882 k( 253) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026882 k( 254) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026882 k( 255) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026882 k( 256) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026882 k( 257) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026882 k( 258) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026882 k( 259) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026882 k( 260) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026882 k( 261) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026882 k( 262) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026882 k( 263) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026882 k( 264) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026882 k( 265) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026882 k( 266) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026882 k( 267) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026882 k( 268) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026882 k( 269) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026882 k( 270) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026882 k( 271) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026882 k( 272) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026882 k( 273) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026882 k( 274) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026882 k( 275) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026882 k( 276) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026882 k( 277) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026882 k( 278) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026882 k( 279) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026882 k( 280) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026882 k( 281) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026882 k( 282) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026882 k( 283) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026882 k( 284) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026882 k( 285) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026882 k( 286) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026882 k( 287) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026882 k( 288) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026882 k( 289) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026882 k( 290) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026882 k( 291) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026882 k( 292) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026882 k( 293) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026882 k( 294) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026882 k( 295) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026882 k( 296) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026882 k( 297) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026882 k( 298) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026882 k( 299) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026882 k( 300) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026882 k( 301) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026882 k( 302) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026882 k( 303) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026882 k( 304) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026882 k( 305) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026882 k( 306) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026882 k( 307) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026882 k( 308) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026882 k( 309) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026882 k( 310) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026882 k( 311) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026882 k( 312) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026882 k( 313) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026882 k( 314) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026882 k( 315) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026882 k( 316) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026882 k( 317) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026882 k( 318) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026882 k( 319) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026882 k( 320) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026882 k( 321) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026882 k( 322) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026882 k( 323) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026882 k( 324) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026882 k( 325) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026882 k( 326) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026882 k( 327) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026882 k( 328) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026882 k( 329) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026882 k( 330) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026882 k( 331) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026882 k( 332) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026882 k( 333) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026882 k( 334) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026882 k( 335) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026882 k( 336) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026882 k( 337) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026882 k( 338) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026882 k( 339) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026882 k( 340) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026882 k( 341) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026882 k( 342) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026882 k( 343) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026882 k( 344) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026882 k( 345) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026882 k( 346) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026882 k( 347) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026882 k( 348) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026882 k( 349) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026882 k( 350) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026882 k( 351) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026882 k( 352) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026882 k( 353) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026882 k( 354) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026882 k( 355) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026882 k( 356) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026882 k( 357) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026882 k( 358) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026882 k( 359) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026882 k( 360) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026882 k( 361) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026882 k( 362) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026882 k( 363) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026882 k( 364) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026882 k( 365) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026882 k( 366) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026882 k( 367) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026882 k( 368) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026882 k( 369) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026882 k( 370) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026882 k( 371) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026882 k( 372) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026882 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0089286 -0.0000000 0.0089286), wk = 0.0026882 k( 3) = ( 0.0178571 -0.0000000 0.0178571), wk = 0.0026882 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0026882 k( 5) = ( 0.0357143 -0.0000000 0.0357143), wk = 0.0026882 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0026882 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0026882 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0026882 k( 9) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0026882 k( 10) = ( 0.0803571 0.0000000 0.0803571), wk = 0.0026882 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0026882 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0026882 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0026882 k( 14) = ( 0.1160714 0.0000000 0.1160714), wk = 0.0026882 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0026882 k( 16) = ( 0.1339286 -0.0000000 0.1339286), wk = 0.0026882 k( 17) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0026882 k( 18) = ( 0.1517857 0.0000000 0.1517857), wk = 0.0026882 k( 19) = ( 0.1607143 0.0000000 0.1607143), wk = 0.0026882 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0026882 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0026882 k( 22) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0026882 k( 23) = ( 0.1964286 -0.0000000 0.1964286), wk = 0.0026882 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0026882 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0026882 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0026882 k( 27) = ( 0.2321429 0.0000000 0.2321429), wk = 0.0026882 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0026882 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026882 k( 30) = ( 0.2589286 -0.0000000 0.2589286), wk = 0.0026882 k( 31) = ( 0.2678571 -0.0000000 0.2678571), wk = 0.0026882 k( 32) = ( 0.2767857 -0.0000000 0.2767857), wk = 0.0026882 k( 33) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0026882 k( 34) = ( 0.2946429 0.0000000 0.2946429), wk = 0.0026882 k( 35) = ( 0.3035714 -0.0000000 0.3035714), wk = 0.0026882 k( 36) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0026882 k( 37) = ( 0.3214286 0.0000000 0.3214286), wk = 0.0026882 k( 38) = ( 0.3303571 -0.0000000 0.3303571), wk = 0.0026882 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0026882 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0026882 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0026882 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0026882 k( 43) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0026882 k( 44) = ( 0.3839286 0.0000000 0.3839286), wk = 0.0026882 k( 45) = ( 0.3928571 -0.0000000 0.3928571), wk = 0.0026882 k( 46) = ( 0.4017857 -0.0000000 0.4017857), wk = 0.0026882 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0026882 k( 48) = ( 0.4196429 0.0000000 0.4196429), wk = 0.0026882 k( 49) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0026882 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0026882 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0026882 k( 52) = ( 0.4553571 0.0000000 0.4553571), wk = 0.0026882 k( 53) = ( 0.4642857 0.0000000 0.4642857), wk = 0.0026882 k( 54) = ( 0.4732143 -0.0000000 0.4732143), wk = 0.0026882 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0026882 k( 56) = ( 0.4910714 0.0000000 0.4910714), wk = 0.0026882 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026882 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026882 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0026882 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0026882 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0026882 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0026882 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0026882 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0026882 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0026882 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0026882 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0026882 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0026882 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0026882 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0026882 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0026882 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0026882 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0026882 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0026882 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0026882 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0026882 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0026882 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0026882 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0026882 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0026882 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0026882 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0026882 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0026882 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0026882 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0026882 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026882 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026882 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026882 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026882 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026882 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026882 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026882 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026882 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026882 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026882 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026882 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026882 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026882 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026882 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026882 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026882 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026882 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026882 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026882 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026882 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026882 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026882 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026882 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0026882 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0026882 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0026882 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0026882 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0026882 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0026882 k( 115) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0026882 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0026882 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0026882 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0026882 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0026882 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0026882 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0026882 k( 122) = ( 0.2860169 0.2860170 0.5720339), wk = 0.0026882 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0026882 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0026882 k( 125) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0026882 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0026882 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0026882 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0026882 k( 129) = ( 0.2415254 0.2415254 0.4830509), wk = 0.0026882 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0026882 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0026882 k( 132) = ( 0.2224576 0.2224576 0.4449153), wk = 0.0026882 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0026882 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0026882 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0026882 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0026882 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0026882 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0026882 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0026882 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0026882 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0026882 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0026882 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0026882 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0026882 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0026882 k( 146) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0026882 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0026882 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0026882 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0026882 k( 150) = ( 0.1080509 0.1080509 0.2161017), wk = 0.0026882 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0026882 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0026882 k( 153) = ( 0.0889830 0.0889830 0.1779661), wk = 0.0026882 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0026882 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0026882 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0026882 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0026882 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0026882 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0026882 k( 160) = ( 0.0444915 0.0444915 0.0889831), wk = 0.0026882 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0026882 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0026882 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0026882 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0026882 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0026882 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0026882 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 169) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026882 k( 170) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026882 k( 171) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026882 k( 172) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026882 k( 173) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026882 k( 174) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026882 k( 175) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026882 k( 176) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026882 k( 177) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026882 k( 178) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026882 k( 179) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026882 k( 180) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026882 k( 181) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026882 k( 182) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026882 k( 183) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026882 k( 184) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026882 k( 185) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026882 k( 186) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026882 k( 187) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026882 k( 188) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026882 k( 189) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026882 k( 190) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026882 k( 191) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026882 k( 192) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026882 k( 193) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026882 k( 194) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026882 k( 195) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026882 k( 196) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026882 k( 197) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026882 k( 198) = ( 0.3061224 0.3061224 0.3061225), wk = 0.0026882 k( 199) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026882 k( 200) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026882 k( 201) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026882 k( 202) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026882 k( 203) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026882 k( 204) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026882 k( 205) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026882 k( 206) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026882 k( 207) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026882 k( 208) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026882 k( 209) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0026882 k( 210) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026882 k( 211) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026882 k( 212) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026882 k( 213) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026882 k( 214) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026882 k( 215) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026882 k( 216) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026882 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 219) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026882 k( 220) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026882 k( 221) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026882 k( 222) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026882 k( 223) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026882 k( 224) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026882 k( 225) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026882 k( 226) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026882 k( 227) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026882 k( 228) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026882 k( 229) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026882 k( 230) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026882 k( 231) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026882 k( 232) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026882 k( 233) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026882 k( 234) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026882 k( 235) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026882 k( 236) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026882 k( 237) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026882 k( 238) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026882 k( 239) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026882 k( 240) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026882 k( 241) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026882 k( 242) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026882 k( 243) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026882 k( 244) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026882 k( 245) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026882 k( 246) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026882 k( 247) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026882 k( 248) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026882 k( 249) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026882 k( 250) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026882 k( 251) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026882 k( 252) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026882 k( 253) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026882 k( 254) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026882 k( 255) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026882 k( 256) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026882 k( 257) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026882 k( 258) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026882 k( 259) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026882 k( 260) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026882 k( 261) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026882 k( 262) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026882 k( 263) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026882 k( 264) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026882 k( 265) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026882 k( 266) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026882 k( 267) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026882 k( 268) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026882 k( 269) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026882 k( 270) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026882 k( 271) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026882 k( 272) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026882 k( 273) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026882 k( 274) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026882 k( 275) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026882 k( 276) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026882 k( 277) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026882 k( 278) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026882 k( 279) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026882 k( 280) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026882 k( 281) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026882 k( 282) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026882 k( 283) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026882 k( 284) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026882 k( 285) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026882 k( 286) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026882 k( 287) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026882 k( 288) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026882 k( 289) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026882 k( 290) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026882 k( 291) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026882 k( 292) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026882 k( 293) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026882 k( 294) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026882 k( 295) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026882 k( 296) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026882 k( 297) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026882 k( 298) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026882 k( 299) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026882 k( 300) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026882 k( 301) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026882 k( 302) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026882 k( 303) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026882 k( 304) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026882 k( 305) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026882 k( 306) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026882 k( 307) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026882 k( 308) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026882 k( 309) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026882 k( 310) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026882 k( 311) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026882 k( 312) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026882 k( 313) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026882 k( 314) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026882 k( 315) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 317) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026882 k( 318) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026882 k( 319) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026882 k( 320) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026882 k( 321) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026882 k( 322) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026882 k( 323) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026882 k( 324) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026882 k( 325) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026882 k( 326) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026882 k( 327) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026882 k( 328) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026882 k( 329) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026882 k( 330) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026882 k( 331) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026882 k( 332) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026882 k( 333) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026882 k( 334) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026882 k( 335) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026882 k( 336) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026882 k( 337) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026882 k( 338) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026882 k( 339) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026882 k( 340) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026882 k( 341) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026882 k( 342) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026882 k( 343) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026882 k( 344) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026882 k( 345) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026882 k( 346) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026882 k( 347) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026882 k( 348) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026882 k( 349) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026882 k( 350) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026882 k( 351) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026882 k( 352) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026882 k( 353) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026882 k( 354) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026882 k( 355) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026882 k( 356) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026882 k( 357) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026882 k( 358) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026882 k( 359) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026882 k( 360) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026882 k( 361) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026882 k( 362) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026882 k( 363) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026882 k( 364) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026882 k( 365) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026882 k( 366) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026882 k( 367) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026882 k( 368) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026882 k( 369) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026882 k( 370) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026882 k( 371) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026882 k( 372) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026882 Dense grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 24, 24) NL pseudopotentials 0.01 Mb ( 12, 56) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 177) G-vector shells 0.00 Mb ( 81) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 24, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) The potential is recalculated from file : ./Ge.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.1 secs Computing kpt #: 3 total cpu time spent up to now is 1.2 secs Computing kpt #: 4 total cpu time spent up to now is 1.3 secs Computing kpt #: 5 total cpu time spent up to now is 1.4 secs Computing kpt #: 6 total cpu time spent up to now is 1.4 secs Computing kpt #: 7 total cpu time spent up to now is 1.6 secs Computing kpt #: 8 total cpu time spent up to now is 1.7 secs Computing kpt #: 9 total cpu time spent up to now is 1.8 secs Computing kpt #: 10 total cpu time spent up to now is 1.9 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.0 secs Computing kpt #: 13 total cpu time spent up to now is 2.1 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.2 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.4 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.5 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.7 secs Computing kpt #: 23 total cpu time spent up to now is 2.8 secs Computing kpt #: 24 total cpu time spent up to now is 2.9 secs Computing kpt #: 25 total cpu time spent up to now is 3.0 secs Computing kpt #: 26 total cpu time spent up to now is 3.0 secs Computing kpt #: 27 total cpu time spent up to now is 3.1 secs Computing kpt #: 28 total cpu time spent up to now is 3.2 secs Computing kpt #: 29 total cpu time spent up to now is 3.2 secs Computing kpt #: 30 total cpu time spent up to now is 3.4 secs Computing kpt #: 31 total cpu time spent up to now is 3.5 secs Computing kpt #: 32 total cpu time spent up to now is 3.6 secs Computing kpt #: 33 total cpu time spent up to now is 3.8 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.6 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.8 secs Computing kpt #: 42 total cpu time spent up to now is 4.8 secs Computing kpt #: 43 total cpu time spent up to now is 4.9 secs Computing kpt #: 44 total cpu time spent up to now is 5.0 secs Computing kpt #: 45 total cpu time spent up to now is 5.0 secs Computing kpt #: 46 total cpu time spent up to now is 5.1 secs Computing kpt #: 47 total cpu time spent up to now is 5.2 secs Computing kpt #: 48 total cpu time spent up to now is 5.2 secs Computing kpt #: 49 total cpu time spent up to now is 5.3 secs Computing kpt #: 50 total cpu time spent up to now is 5.3 secs Computing kpt #: 51 total cpu time spent up to now is 5.4 secs Computing kpt #: 52 total cpu time spent up to now is 5.5 secs Computing kpt #: 53 total cpu time spent up to now is 5.5 secs Computing kpt #: 54 total cpu time spent up to now is 5.6 secs Computing kpt #: 55 total cpu time spent up to now is 5.6 secs Computing kpt #: 56 total cpu time spent up to now is 5.7 secs Computing kpt #: 57 total cpu time spent up to now is 5.7 secs Computing kpt #: 58 total cpu time spent up to now is 5.8 secs Computing kpt #: 59 total cpu time spent up to now is 5.8 secs Computing kpt #: 60 total cpu time spent up to now is 5.9 secs Computing kpt #: 61 total cpu time spent up to now is 5.9 secs Computing kpt #: 62 total cpu time spent up to now is 6.0 secs Computing kpt #: 63 total cpu time spent up to now is 6.1 secs Computing kpt #: 64 total cpu time spent up to now is 6.1 secs Computing kpt #: 65 total cpu time spent up to now is 6.2 secs Computing kpt #: 66 total cpu time spent up to now is 6.2 secs Computing kpt #: 67 total cpu time spent up to now is 6.3 secs Computing kpt #: 68 total cpu time spent up to now is 6.4 secs Computing kpt #: 69 total cpu time spent up to now is 6.4 secs Computing kpt #: 70 total cpu time spent up to now is 6.5 secs Computing kpt #: 71 total cpu time spent up to now is 6.5 secs Computing kpt #: 72 total cpu time spent up to now is 6.7 secs Computing kpt #: 73 total cpu time spent up to now is 6.7 secs Computing kpt #: 74 total cpu time spent up to now is 6.8 secs Computing kpt #: 75 total cpu time spent up to now is 6.8 secs Computing kpt #: 76 total cpu time spent up to now is 6.9 secs Computing kpt #: 77 total cpu time spent up to now is 7.0 secs Computing kpt #: 78 total cpu time spent up to now is 7.0 secs Computing kpt #: 79 total cpu time spent up to now is 7.1 secs Computing kpt #: 80 total cpu time spent up to now is 7.2 secs Computing kpt #: 81 total cpu time spent up to now is 7.2 secs Computing kpt #: 82 total cpu time spent up to now is 7.3 secs Computing kpt #: 83 total cpu time spent up to now is 7.3 secs Computing kpt #: 84 total cpu time spent up to now is 7.4 secs Computing kpt #: 85 total cpu time spent up to now is 7.5 secs Computing kpt #: 86 total cpu time spent up to now is 7.5 secs Computing kpt #: 87 total cpu time spent up to now is 7.6 secs Computing kpt #: 88 total cpu time spent up to now is 7.6 secs Computing kpt #: 89 total cpu time spent up to now is 7.7 secs Computing kpt #: 90 total cpu time spent up to now is 7.8 secs Computing kpt #: 91 total cpu time spent up to now is 7.8 secs Computing kpt #: 92 total cpu time spent up to now is 7.9 secs Computing kpt #: 93 total cpu time spent up to now is 8.0 secs Computing kpt #: 94 total cpu time spent up to now is 8.0 secs Computing kpt #: 95 total cpu time spent up to now is 8.1 secs Computing kpt #: 96 total cpu time spent up to now is 8.2 secs Computing kpt #: 97 total cpu time spent up to now is 8.2 secs Computing kpt #: 98 total cpu time spent up to now is 8.3 secs Computing kpt #: 99 total cpu time spent up to now is 8.4 secs Computing kpt #: 100 total cpu time spent up to now is 8.5 secs Computing kpt #: 101 total cpu time spent up to now is 8.5 secs Computing kpt #: 102 total cpu time spent up to now is 8.6 secs Computing kpt #: 103 total cpu time spent up to now is 8.7 secs Computing kpt #: 104 total cpu time spent up to now is 8.8 secs Computing kpt #: 105 total cpu time spent up to now is 8.9 secs Computing kpt #: 106 total cpu time spent up to now is 8.9 secs Computing kpt #: 107 total cpu time spent up to now is 9.0 secs Computing kpt #: 108 total cpu time spent up to now is 9.1 secs Computing kpt #: 109 total cpu time spent up to now is 9.2 secs Computing kpt #: 110 total cpu time spent up to now is 9.3 secs Computing kpt #: 111 total cpu time spent up to now is 9.3 secs Computing kpt #: 112 total cpu time spent up to now is 9.4 secs Computing kpt #: 113 total cpu time spent up to now is 9.5 secs Computing kpt #: 114 total cpu time spent up to now is 9.6 secs Computing kpt #: 115 total cpu time spent up to now is 9.7 secs Computing kpt #: 116 total cpu time spent up to now is 9.8 secs Computing kpt #: 117 total cpu time spent up to now is 9.8 secs Computing kpt #: 118 total cpu time spent up to now is 9.9 secs Computing kpt #: 119 total cpu time spent up to now is 10.0 secs Computing kpt #: 120 total cpu time spent up to now is 10.1 secs Computing kpt #: 121 total cpu time spent up to now is 10.1 secs Computing kpt #: 122 total cpu time spent up to now is 10.2 secs Computing kpt #: 123 total cpu time spent up to now is 10.3 secs Computing kpt #: 124 total cpu time spent up to now is 10.3 secs Computing kpt #: 125 total cpu time spent up to now is 10.4 secs Computing kpt #: 126 total cpu time spent up to now is 10.5 secs Computing kpt #: 127 total cpu time spent up to now is 10.6 secs Computing kpt #: 128 total cpu time spent up to now is 10.6 secs Computing kpt #: 129 total cpu time spent up to now is 10.7 secs Computing kpt #: 130 total cpu time spent up to now is 10.8 secs Computing kpt #: 131 total cpu time spent up to now is 10.9 secs Computing kpt #: 132 total cpu time spent up to now is 11.0 secs Computing kpt #: 133 total cpu time spent up to now is 11.0 secs Computing kpt #: 134 total cpu time spent up to now is 11.1 secs Computing kpt #: 135 total cpu time spent up to now is 11.2 secs Computing kpt #: 136 total cpu time spent up to now is 11.2 secs Computing kpt #: 137 total cpu time spent up to now is 11.3 secs Computing kpt #: 138 total cpu time spent up to now is 11.4 secs Computing kpt #: 139 total cpu time spent up to now is 11.4 secs Computing kpt #: 140 total cpu time spent up to now is 11.5 secs Computing kpt #: 141 total cpu time spent up to now is 11.6 secs Computing kpt #: 142 total cpu time spent up to now is 11.6 secs Computing kpt #: 143 total cpu time spent up to now is 11.7 secs Computing kpt #: 144 total cpu time spent up to now is 11.7 secs Computing kpt #: 145 total cpu time spent up to now is 11.8 secs Computing kpt #: 146 total cpu time spent up to now is 11.9 secs Computing kpt #: 147 total cpu time spent up to now is 11.9 secs Computing kpt #: 148 total cpu time spent up to now is 12.0 secs Computing kpt #: 149 total cpu time spent up to now is 12.1 secs Computing kpt #: 150 total cpu time spent up to now is 12.1 secs Computing kpt #: 151 total cpu time spent up to now is 12.2 secs Computing kpt #: 152 total cpu time spent up to now is 12.3 secs Computing kpt #: 153 total cpu time spent up to now is 12.3 secs Computing kpt #: 154 total cpu time spent up to now is 12.4 secs Computing kpt #: 155 total cpu time spent up to now is 12.5 secs Computing kpt #: 156 total cpu time spent up to now is 12.5 secs Computing kpt #: 157 total cpu time spent up to now is 12.6 secs Computing kpt #: 158 total cpu time spent up to now is 12.7 secs Computing kpt #: 159 total cpu time spent up to now is 12.8 secs Computing kpt #: 160 total cpu time spent up to now is 12.9 secs Computing kpt #: 161 total cpu time spent up to now is 12.9 secs Computing kpt #: 162 total cpu time spent up to now is 13.0 secs Computing kpt #: 163 total cpu time spent up to now is 13.1 secs Computing kpt #: 164 total cpu time spent up to now is 13.2 secs Computing kpt #: 165 total cpu time spent up to now is 13.3 secs Computing kpt #: 166 total cpu time spent up to now is 13.4 secs Computing kpt #: 167 total cpu time spent up to now is 13.5 secs Computing kpt #: 168 total cpu time spent up to now is 13.6 secs Computing kpt #: 169 total cpu time spent up to now is 13.7 secs Computing kpt #: 170 total cpu time spent up to now is 13.8 secs Computing kpt #: 171 total cpu time spent up to now is 13.9 secs Computing kpt #: 172 total cpu time spent up to now is 13.9 secs Computing kpt #: 173 total cpu time spent up to now is 14.0 secs Computing kpt #: 174 total cpu time spent up to now is 14.1 secs Computing kpt #: 175 total cpu time spent up to now is 14.2 secs Computing kpt #: 176 total cpu time spent up to now is 14.3 secs Computing kpt #: 177 total cpu time spent up to now is 14.3 secs Computing kpt #: 178 total cpu time spent up to now is 14.4 secs Computing kpt #: 179 total cpu time spent up to now is 14.5 secs Computing kpt #: 180 total cpu time spent up to now is 14.6 secs Computing kpt #: 181 total cpu time spent up to now is 14.6 secs Computing kpt #: 182 total cpu time spent up to now is 14.7 secs Computing kpt #: 183 total cpu time spent up to now is 14.8 secs Computing kpt #: 184 total cpu time spent up to now is 14.9 secs Computing kpt #: 185 total cpu time spent up to now is 14.9 secs Computing kpt #: 186 total cpu time spent up to now is 15.0 secs Computing kpt #: 187 total cpu time spent up to now is 15.1 secs Computing kpt #: 188 total cpu time spent up to now is 15.1 secs Computing kpt #: 189 total cpu time spent up to now is 15.2 secs Computing kpt #: 190 total cpu time spent up to now is 15.3 secs Computing kpt #: 191 total cpu time spent up to now is 15.3 secs Computing kpt #: 192 total cpu time spent up to now is 15.4 secs Computing kpt #: 193 total cpu time spent up to now is 15.5 secs Computing kpt #: 194 total cpu time spent up to now is 15.5 secs Computing kpt #: 195 total cpu time spent up to now is 15.6 secs Computing kpt #: 196 total cpu time spent up to now is 15.7 secs Computing kpt #: 197 total cpu time spent up to now is 15.7 secs Computing kpt #: 198 total cpu time spent up to now is 15.8 secs Computing kpt #: 199 total cpu time spent up to now is 15.9 secs Computing kpt #: 200 total cpu time spent up to now is 16.0 secs Computing kpt #: 201 total cpu time spent up to now is 16.0 secs Computing kpt #: 202 total cpu time spent up to now is 16.1 secs Computing kpt #: 203 total cpu time spent up to now is 16.2 secs Computing kpt #: 204 total cpu time spent up to now is 16.3 secs Computing kpt #: 205 total cpu time spent up to now is 16.4 secs Computing kpt #: 206 total cpu time spent up to now is 16.5 secs Computing kpt #: 207 total cpu time spent up to now is 16.7 secs Computing kpt #: 208 total cpu time spent up to now is 16.8 secs Computing kpt #: 209 total cpu time spent up to now is 16.9 secs Computing kpt #: 210 total cpu time spent up to now is 17.0 secs Computing kpt #: 211 total cpu time spent up to now is 17.0 secs Computing kpt #: 212 total cpu time spent up to now is 17.1 secs Computing kpt #: 213 total cpu time spent up to now is 17.2 secs Computing kpt #: 214 total cpu time spent up to now is 17.2 secs Computing kpt #: 215 total cpu time spent up to now is 17.3 secs Computing kpt #: 216 total cpu time spent up to now is 17.4 secs Computing kpt #: 217 total cpu time spent up to now is 17.5 secs Computing kpt #: 218 total cpu time spent up to now is 17.5 secs Computing kpt #: 219 total cpu time spent up to now is 17.6 secs Computing kpt #: 220 total cpu time spent up to now is 17.7 secs Computing kpt #: 221 total cpu time spent up to now is 17.8 secs Computing kpt #: 222 total cpu time spent up to now is 17.8 secs Computing kpt #: 223 total cpu time spent up to now is 17.9 secs Computing kpt #: 224 total cpu time spent up to now is 18.0 secs Computing kpt #: 225 total cpu time spent up to now is 18.0 secs Computing kpt #: 226 total cpu time spent up to now is 18.1 secs Computing kpt #: 227 total cpu time spent up to now is 18.2 secs Computing kpt #: 228 total cpu time spent up to now is 18.2 secs Computing kpt #: 229 total cpu time spent up to now is 18.3 secs Computing kpt #: 230 total cpu time spent up to now is 18.4 secs Computing kpt #: 231 total cpu time spent up to now is 18.4 secs Computing kpt #: 232 total cpu time spent up to now is 18.5 secs Computing kpt #: 233 total cpu time spent up to now is 18.6 secs Computing kpt #: 234 total cpu time spent up to now is 18.7 secs Computing kpt #: 235 total cpu time spent up to now is 18.7 secs Computing kpt #: 236 total cpu time spent up to now is 18.8 secs Computing kpt #: 237 total cpu time spent up to now is 18.9 secs Computing kpt #: 238 total cpu time spent up to now is 19.0 secs Computing kpt #: 239 total cpu time spent up to now is 19.1 secs Computing kpt #: 240 total cpu time spent up to now is 19.1 secs Computing kpt #: 241 total cpu time spent up to now is 19.2 secs Computing kpt #: 242 total cpu time spent up to now is 19.3 secs Computing kpt #: 243 total cpu time spent up to now is 19.3 secs Computing kpt #: 244 total cpu time spent up to now is 19.4 secs Computing kpt #: 245 total cpu time spent up to now is 19.5 secs Computing kpt #: 246 total cpu time spent up to now is 19.6 secs Computing kpt #: 247 total cpu time spent up to now is 19.6 secs Computing kpt #: 248 total cpu time spent up to now is 19.7 secs Computing kpt #: 249 total cpu time spent up to now is 19.8 secs Computing kpt #: 250 total cpu time spent up to now is 19.8 secs Computing kpt #: 251 total cpu time spent up to now is 19.9 secs Computing kpt #: 252 total cpu time spent up to now is 20.0 secs Computing kpt #: 253 total cpu time spent up to now is 20.1 secs Computing kpt #: 254 total cpu time spent up to now is 20.2 secs Computing kpt #: 255 total cpu time spent up to now is 20.2 secs Computing kpt #: 256 total cpu time spent up to now is 20.3 secs Computing kpt #: 257 total cpu time spent up to now is 20.4 secs Computing kpt #: 258 total cpu time spent up to now is 20.5 secs Computing kpt #: 259 total cpu time spent up to now is 20.6 secs Computing kpt #: 260 total cpu time spent up to now is 20.6 secs Computing kpt #: 261 total cpu time spent up to now is 20.7 secs Computing kpt #: 262 total cpu time spent up to now is 20.8 secs Computing kpt #: 263 total cpu time spent up to now is 20.9 secs Computing kpt #: 264 total cpu time spent up to now is 20.9 secs Computing kpt #: 265 total cpu time spent up to now is 21.0 secs Computing kpt #: 266 total cpu time spent up to now is 21.1 secs Computing kpt #: 267 total cpu time spent up to now is 21.1 secs Computing kpt #: 268 total cpu time spent up to now is 21.2 secs Computing kpt #: 269 total cpu time spent up to now is 21.3 secs Computing kpt #: 270 total cpu time spent up to now is 21.3 secs Computing kpt #: 271 total cpu time spent up to now is 21.4 secs Computing kpt #: 272 total cpu time spent up to now is 21.5 secs Computing kpt #: 273 total cpu time spent up to now is 21.5 secs Computing kpt #: 274 total cpu time spent up to now is 21.6 secs Computing kpt #: 275 total cpu time spent up to now is 21.6 secs Computing kpt #: 276 total cpu time spent up to now is 21.7 secs Computing kpt #: 277 total cpu time spent up to now is 21.8 secs Computing kpt #: 278 total cpu time spent up to now is 21.8 secs Computing kpt #: 279 total cpu time spent up to now is 21.9 secs Computing kpt #: 280 total cpu time spent up to now is 22.0 secs Computing kpt #: 281 total cpu time spent up to now is 22.0 secs Computing kpt #: 282 total cpu time spent up to now is 22.1 secs Computing kpt #: 283 total cpu time spent up to now is 22.2 secs Computing kpt #: 284 total cpu time spent up to now is 22.3 secs Computing kpt #: 285 total cpu time spent up to now is 22.4 secs Computing kpt #: 286 total cpu time spent up to now is 22.4 secs Computing kpt #: 287 total cpu time spent up to now is 22.5 secs Computing kpt #: 288 total cpu time spent up to now is 22.6 secs Computing kpt #: 289 total cpu time spent up to now is 22.6 secs Computing kpt #: 290 total cpu time spent up to now is 22.7 secs Computing kpt #: 291 total cpu time spent up to now is 22.8 secs Computing kpt #: 292 total cpu time spent up to now is 22.8 secs Computing kpt #: 293 total cpu time spent up to now is 22.9 secs Computing kpt #: 294 total cpu time spent up to now is 23.0 secs Computing kpt #: 295 total cpu time spent up to now is 23.0 secs Computing kpt #: 296 total cpu time spent up to now is 23.1 secs Computing kpt #: 297 total cpu time spent up to now is 23.1 secs Computing kpt #: 298 total cpu time spent up to now is 23.2 secs Computing kpt #: 299 total cpu time spent up to now is 23.3 secs Computing kpt #: 300 total cpu time spent up to now is 23.3 secs Computing kpt #: 301 total cpu time spent up to now is 23.4 secs Computing kpt #: 302 total cpu time spent up to now is 23.5 secs Computing kpt #: 303 total cpu time spent up to now is 23.5 secs Computing kpt #: 304 total cpu time spent up to now is 23.6 secs Computing kpt #: 305 total cpu time spent up to now is 23.7 secs Computing kpt #: 306 total cpu time spent up to now is 23.7 secs Computing kpt #: 307 total cpu time spent up to now is 23.8 secs Computing kpt #: 308 total cpu time spent up to now is 23.8 secs Computing kpt #: 309 total cpu time spent up to now is 23.9 secs Computing kpt #: 310 total cpu time spent up to now is 24.0 secs Computing kpt #: 311 total cpu time spent up to now is 24.0 secs Computing kpt #: 312 total cpu time spent up to now is 24.1 secs Computing kpt #: 313 total cpu time spent up to now is 24.2 secs Computing kpt #: 314 total cpu time spent up to now is 24.3 secs Computing kpt #: 315 total cpu time spent up to now is 24.3 secs Computing kpt #: 316 total cpu time spent up to now is 24.4 secs Computing kpt #: 317 total cpu time spent up to now is 24.5 secs Computing kpt #: 318 total cpu time spent up to now is 24.6 secs Computing kpt #: 319 total cpu time spent up to now is 24.6 secs Computing kpt #: 320 total cpu time spent up to now is 24.7 secs Computing kpt #: 321 total cpu time spent up to now is 24.8 secs Computing kpt #: 322 total cpu time spent up to now is 24.8 secs Computing kpt #: 323 total cpu time spent up to now is 24.9 secs Computing kpt #: 324 total cpu time spent up to now is 25.0 secs Computing kpt #: 325 total cpu time spent up to now is 25.0 secs Computing kpt #: 326 total cpu time spent up to now is 25.1 secs Computing kpt #: 327 total cpu time spent up to now is 25.2 secs Computing kpt #: 328 total cpu time spent up to now is 25.2 secs Computing kpt #: 329 total cpu time spent up to now is 25.3 secs Computing kpt #: 330 total cpu time spent up to now is 25.4 secs Computing kpt #: 331 total cpu time spent up to now is 25.5 secs Computing kpt #: 332 total cpu time spent up to now is 25.5 secs Computing kpt #: 333 total cpu time spent up to now is 25.6 secs Computing kpt #: 334 total cpu time spent up to now is 25.7 secs Computing kpt #: 335 total cpu time spent up to now is 25.8 secs Computing kpt #: 336 total cpu time spent up to now is 25.9 secs Computing kpt #: 337 total cpu time spent up to now is 25.9 secs Computing kpt #: 338 total cpu time spent up to now is 26.0 secs Computing kpt #: 339 total cpu time spent up to now is 26.1 secs Computing kpt #: 340 total cpu time spent up to now is 26.2 secs Computing kpt #: 341 total cpu time spent up to now is 26.2 secs Computing kpt #: 342 total cpu time spent up to now is 26.3 secs Computing kpt #: 343 total cpu time spent up to now is 26.4 secs Computing kpt #: 344 total cpu time spent up to now is 26.4 secs Computing kpt #: 345 total cpu time spent up to now is 26.5 secs Computing kpt #: 346 total cpu time spent up to now is 26.6 secs Computing kpt #: 347 total cpu time spent up to now is 26.7 secs Computing kpt #: 348 total cpu time spent up to now is 26.7 secs Computing kpt #: 349 total cpu time spent up to now is 26.8 secs Computing kpt #: 350 total cpu time spent up to now is 26.9 secs Computing kpt #: 351 total cpu time spent up to now is 27.0 secs Computing kpt #: 352 total cpu time spent up to now is 27.0 secs Computing kpt #: 353 total cpu time spent up to now is 27.1 secs Computing kpt #: 354 total cpu time spent up to now is 27.2 secs Computing kpt #: 355 total cpu time spent up to now is 27.3 secs Computing kpt #: 356 total cpu time spent up to now is 27.3 secs Computing kpt #: 357 total cpu time spent up to now is 27.4 secs Computing kpt #: 358 total cpu time spent up to now is 27.5 secs Computing kpt #: 359 total cpu time spent up to now is 27.5 secs Computing kpt #: 360 total cpu time spent up to now is 27.6 secs Computing kpt #: 361 total cpu time spent up to now is 27.7 secs Computing kpt #: 362 total cpu time spent up to now is 27.7 secs Computing kpt #: 363 total cpu time spent up to now is 27.8 secs Computing kpt #: 364 total cpu time spent up to now is 27.8 secs Computing kpt #: 365 total cpu time spent up to now is 27.9 secs Computing kpt #: 366 total cpu time spent up to now is 28.0 secs Computing kpt #: 367 total cpu time spent up to now is 28.0 secs Computing kpt #: 368 total cpu time spent up to now is 28.1 secs Computing kpt #: 369 total cpu time spent up to now is 28.1 secs Computing kpt #: 370 total cpu time spent up to now is 28.2 secs Computing kpt #: 371 total cpu time spent up to now is 28.2 secs Computing kpt #: 372 total cpu time spent up to now is 28.3 secs ethr = 6.25E-08, avg # of iterations = 14.5 total cpu time spent up to now is 28.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -5.7676 -5.7676 2.6789 2.6789 8.8586 8.8586 8.8586 8.8586 8.9121 8.9121 11.2846 11.2846 11.2846 11.2846 11.2846 11.2846 13.9197 13.9197 13.9197 13.9197 15.4992 15.4992 20.4034 20.4034 k = 0.0089-0.0052 0.0073 ( 459 PWs) bands (ev): -5.7663 -5.7663 2.6762 2.6762 8.8500 8.8500 8.8538 8.8538 8.9053 8.9053 11.2844 11.2844 11.2953 11.2953 11.2955 11.2955 13.9165 13.9165 13.9214 13.9214 15.5052 15.5052 20.4057 20.4058 k = 0.0179-0.0103 0.0146 ( 459 PWs) bands (ev): -5.7627 -5.7627 2.6681 2.6681 8.8247 8.8247 8.8376 8.8376 8.8870 8.8870 11.2839 11.2839 11.3270 11.3270 11.3277 11.3277 13.9070 13.9070 13.9266 13.9266 15.5230 15.5230 20.4130 20.4130 k = 0.0268-0.0155 0.0219 ( 459 PWs) bands (ev): -5.7566 -5.7566 2.6545 2.6545 8.7839 8.7839 8.8054 8.8054 8.8633 8.8633 11.2827 11.2827 11.3785 11.3785 11.3798 11.3798 13.8918 13.8918 13.9353 13.9353 15.5527 15.5527 20.4250 20.4250 k = 0.0357-0.0206 0.0292 ( 459 PWs) bands (ev): -5.7480 -5.7480 2.6357 2.6357 8.7294 8.7294 8.7556 8.7556 8.8381 8.8381 11.2804 11.2804 11.4478 11.4478 11.4500 11.4500 13.8716 13.8716 13.9475 13.9475 15.5939 15.5939 20.4357 20.4420 k = 0.0446-0.0258 0.0365 ( 467 PWs) bands (ev): -5.7374 -5.7374 2.6113 2.6113 8.6634 8.6634 8.6913 8.6913 8.8103 8.8103 11.2710 11.2710 11.5328 11.5328 11.5361 11.5361 13.8474 13.8474 13.9628 13.9628 15.6455 15.6455 20.4529 20.4530 k = 0.0536-0.0309 0.0437 ( 467 PWs) bands (ev): -5.7240 -5.7240 2.5820 2.5820 8.5880 8.5880 8.6163 8.6163 8.7791 8.7791 11.2642 11.2642 11.6314 11.6314 11.6357 11.6357 13.8213 13.8213 13.9819 13.9819 15.7092 15.7092 20.4707 20.4804 k = 0.0625-0.0361 0.0510 ( 475 PWs) bands (ev): -5.7082 -5.7082 2.5476 2.5476 8.5052 8.5052 8.5332 8.5332 8.7438 8.7438 11.2539 11.2539 11.7416 11.7416 11.7469 11.7469 13.7944 13.7944 14.0042 14.0042 15.7835 15.7835 20.4964 20.4965 k = 0.0714-0.0412 0.0583 ( 475 PWs) bands (ev): -5.6900 -5.6900 2.5083 2.5083 8.4166 8.4166 8.4440 8.4440 8.7047 8.7047 11.2389 11.2389 11.8617 11.8617 11.8679 11.8679 13.7687 13.7687 14.0301 14.0301 15.8683 15.8683 20.5269 20.5270 k = 0.0804-0.0464 0.0656 ( 467 PWs) bands (ev): -5.6689 -5.6689 2.4645 2.4645 8.3238 8.3238 8.3505 8.3505 8.6619 8.6619 11.2242 11.2242 11.9906 11.9906 11.9976 11.9976 13.7478 13.7478 14.0598 14.0598 15.9691 15.9691 20.5622 20.5622 k = 0.0893-0.0515 0.0729 ( 467 PWs) bands (ev): -5.6458 -5.6458 2.4158 2.4158 8.2277 8.2277 8.2536 8.2536 8.6158 8.6158 11.1963 11.1963 12.1262 12.1262 12.1340 12.1340 13.7304 13.7304 14.0927 14.0927 16.0735 16.0735 20.6009 20.6011 k = 0.0982-0.0567 0.0802 ( 479 PWs) bands (ev): -5.6207 -5.6207 2.3626 2.3626 8.1292 8.1292 8.1543 8.1543 8.5663 8.5663 11.1601 11.1601 12.2652 12.2652 12.2737 12.2737 13.7190 13.7190 14.1292 14.1292 16.1863 16.1863 20.6339 20.6341 k = 0.1071-0.0619 0.0875 ( 479 PWs) bands (ev): -5.5928 -5.5928 2.3052 2.3052 8.0297 8.0297 8.0540 8.0540 8.5146 8.5146 11.1156 11.1156 12.4120 12.4120 12.4211 12.4211 13.7165 13.7165 14.1691 14.1691 16.3086 16.3086 20.6813 20.6815 k = 0.1161-0.0670 0.0948 ( 471 PWs) bands (ev): -5.5622 -5.5622 2.2437 2.2437 7.9296 7.9296 7.9531 7.9531 8.4607 8.4607 11.0620 11.0620 12.5675 12.5675 12.5770 12.5770 13.7232 13.7232 14.2125 14.2125 16.4451 16.4451 20.7359 20.7362 k = 0.1250-0.0722 0.1021 ( 471 PWs) bands (ev): -5.5295 -5.5295 2.1783 2.1783 7.8292 7.8292 7.8520 7.8520 8.4050 8.4050 10.9991 10.9991 12.7225 12.7225 12.7324 12.7324 13.7400 13.7400 14.2594 14.2594 16.5838 16.5838 20.7920 20.7923 k = 0.1339-0.0773 0.1094 ( 471 PWs) bands (ev): -5.4944 -5.4944 2.1091 2.1091 7.7292 7.7292 7.7512 7.7512 8.3478 8.3478 10.9269 10.9269 12.8809 12.8809 12.8910 12.8910 13.7674 13.7674 14.3099 14.3099 16.7301 16.7301 20.8526 20.8530 k = 0.1429-0.0825 0.1166 ( 471 PWs) bands (ev): -5.4570 -5.4570 2.0363 2.0363 7.6298 7.6298 7.6511 7.6511 8.2895 8.2895 10.8460 10.8460 13.0421 13.0421 13.0523 13.0523 13.8055 13.8055 14.3638 14.3638 16.8836 16.8836 20.9176 20.9178 k = 0.1518-0.0876 0.1239 ( 471 PWs) bands (ev): -5.4172 -5.4172 1.9601 1.9601 7.5314 7.5314 7.5520 7.5520 8.2303 8.2303 10.7570 10.7570 13.2057 13.2057 13.2159 13.2159 13.8541 13.8541 14.4212 14.4212 17.0441 17.0441 20.9871 20.9877 k = 0.1607-0.0928 0.1312 ( 471 PWs) bands (ev): -5.3751 -5.3751 1.8807 1.8807 7.4342 7.4342 7.4542 7.4542 8.1707 8.1707 10.6608 10.6608 13.3713 13.3713 13.3814 13.3814 13.9128 13.9128 14.4822 14.4822 17.2111 17.2111 21.0614 21.0620 k = 0.1696-0.0979 0.1385 ( 471 PWs) bands (ev): -5.3306 -5.3306 1.7982 1.7982 7.3384 7.3384 7.3577 7.3577 8.1108 8.1108 10.5582 10.5582 13.5386 13.5386 13.5484 13.5484 13.9812 13.9812 14.5467 14.5467 17.3844 17.3844 21.1403 21.1406 k = 0.1786-0.1031 0.1458 ( 471 PWs) bands (ev): -5.2838 -5.2838 1.7128 1.7128 7.2443 7.2443 7.2629 7.2629 8.0510 8.0510 10.4502 10.4502 13.7072 13.7072 13.7166 13.7166 14.0585 14.0585 14.6149 14.6149 17.5637 17.5637 21.2238 21.2247 k = 0.1875-0.1083 0.1531 ( 471 PWs) bands (ev): -5.2347 -5.2347 1.6247 1.6247 7.1519 7.1519 7.1699 7.1699 7.9915 7.9915 10.3378 10.3378 13.8768 13.8768 13.8857 13.8857 14.1443 14.1443 14.6867 14.6867 17.7488 17.7488 21.3123 21.3133 k = 0.1964-0.1134 0.1604 ( 472 PWs) bands (ev): -5.1833 -5.1833 1.5340 1.5340 7.0613 7.0613 7.0788 7.0788 7.9324 7.9324 10.2218 10.2218 14.0470 14.0470 14.0551 14.0551 14.2381 14.2381 14.7622 14.7622 17.9392 17.9392 21.4056 21.4065 k = 0.2054-0.1186 0.1677 ( 472 PWs) bands (ev): -5.1297 -5.1297 1.4408 1.4408 6.9728 6.9728 6.9896 6.9896 7.8742 7.8742 10.1032 10.1032 14.2172 14.2172 14.2246 14.2246 14.3396 14.3396 14.8415 14.8415 18.1349 18.1349 21.5040 21.5051 k = 0.2143-0.1237 0.1750 ( 472 PWs) bands (ev): -5.0737 -5.0737 1.3454 1.3454 6.8864 6.8864 6.9026 6.9026 7.8170 7.8170 9.9826 9.9826 14.3854 14.3854 14.3937 14.3937 14.4498 14.4498 14.9249 14.9249 18.3356 18.3356 21.6076 21.6087 k = 0.2232-0.1289 0.1823 ( 464 PWs) bands (ev): -5.0152 -5.0152 1.2480 1.2480 6.8032 6.8032 6.8189 6.8189 7.7610 7.7610 9.8610 9.8610 14.5416 14.5416 14.5637 14.5637 14.5814 14.5814 15.0133 15.0133 18.5488 18.5488 21.7193 21.7205 k = 0.2321-0.1340 0.1895 ( 464 PWs) bands (ev): -4.9548 -4.9548 1.1483 1.1483 6.7212 6.7212 6.7364 6.7364 7.7062 7.7062 9.7386 9.7386 14.6703 14.6703 14.7301 14.7301 14.7425 14.7425 15.1058 15.1058 18.7589 18.7590 21.8333 21.8341 k = 0.2411-0.1392 0.1968 ( 456 PWs) bands (ev): -4.8922 -4.8922 1.0468 1.0468 6.6422 6.6422 6.6568 6.6568 7.6534 7.6534 9.6195 9.6195 14.7974 14.7974 14.8963 14.8963 14.9139 14.9139 15.2043 15.2043 18.9738 18.9738 21.9567 21.9583 k = 0.2500-0.1443 0.2041 ( 456 PWs) bands (ev): -4.8274 -4.8274 0.9435 0.9435 6.5649 6.5649 6.5790 6.5790 7.6018 7.6018 9.4975 9.4975 14.9267 14.9267 15.0552 15.0552 15.0829 15.0829 15.3096 15.3096 19.1924 19.1924 22.0816 22.0831 k = 0.2589-0.1495 0.2114 ( 456 PWs) bands (ev): -4.7604 -4.7604 0.8385 0.8385 6.4901 6.4901 6.5036 6.5036 7.5520 7.5520 9.3765 9.3765 15.0602 15.0602 15.2074 15.2074 15.2513 15.2513 15.4238 15.4238 19.4148 19.4148 22.2113 22.2113 k = 0.2679-0.1546 0.2187 ( 456 PWs) bands (ev): -4.6913 -4.6913 0.7320 0.7320 6.4177 6.4177 6.4306 6.4306 7.5041 7.5041 9.2568 9.2568 15.1976 15.1976 15.3505 15.3505 15.4185 15.4185 15.5491 15.5491 19.6408 19.6408 22.3469 22.3470 k = 0.2768-0.1598 0.2260 ( 456 PWs) bands (ev): -4.6201 -4.6201 0.6241 0.6241 6.3478 6.3478 6.3602 6.3602 7.4582 7.4582 9.1388 9.1388 15.3388 15.3388 15.4841 15.4841 15.5842 15.5842 15.6855 15.6855 19.8702 19.8702 22.4884 22.4888 k = 0.2857-0.1650 0.2333 ( 456 PWs) bands (ev): -4.5468 -4.5468 0.5148 0.5148 6.2805 6.2805 6.2924 6.2924 7.4144 7.4144 9.0228 9.0228 15.4836 15.4836 15.6105 15.6105 15.7480 15.7480 15.8305 15.8305 20.1026 20.1026 22.6351 22.6351 k = 0.2946-0.1701 0.2406 ( 456 PWs) bands (ev): -4.4714 -4.4714 0.4044 0.4044 6.2157 6.2157 6.2271 6.2271 7.3729 7.3729 8.9090 8.9090 15.6318 15.6318 15.7333 15.7333 15.9097 15.9097 15.9801 15.9801 20.3375 20.3375 22.7878 22.7878 k = 0.3036-0.1753 0.2479 ( 456 PWs) bands (ev): -4.3940 -4.3940 0.2928 0.2928 6.1536 6.1536 6.1644 6.1644 7.3337 7.3337 8.7977 8.7977 15.7833 15.7833 15.8551 15.8551 16.0689 16.0689 16.1315 16.1315 20.5746 20.5746 22.9462 22.9505 k = 0.3125-0.1804 0.2552 ( 456 PWs) bands (ev): -4.3146 -4.3146 0.1802 0.1802 6.0941 6.0941 6.1044 6.1044 7.2969 7.2969 8.6891 8.6891 15.9378 15.9378 15.9775 15.9775 16.2253 16.2253 16.2827 16.2827 20.8130 20.8130 23.1104 23.1146 k = 0.3214-0.1856 0.2624 ( 456 PWs) bands (ev): -4.2332 -4.2332 0.0667 0.0667 6.0372 6.0372 6.0470 6.0470 7.2626 7.2626 8.5834 8.5834 16.0953 16.0953 16.1014 16.1014 16.3786 16.3786 16.4324 16.4324 21.0518 21.0518 23.2803 23.2803 k = 0.3304-0.1907 0.2697 ( 452 PWs) bands (ev): -4.1480 -4.1480 -0.0476 -0.0476 5.9824 5.9824 5.9917 5.9917 7.2310 7.2310 8.4822 8.4822 16.2282 16.2282 16.2668 16.2668 16.5357 16.5357 16.5862 16.5862 21.3145 21.3145 23.3221 23.3221 k = 0.3393-0.1959 0.2770 ( 452 PWs) bands (ev): -4.0627 -4.0627 -0.1626 -0.1626 5.9309 5.9309 5.9397 5.9397 7.2020 7.2020 8.3828 8.3828 16.3565 16.3565 16.4297 16.4297 16.6819 16.6819 16.7307 16.7307 21.5487 21.5487 23.0828 23.0828 k = 0.3482-0.2010 0.2843 ( 452 PWs) bands (ev): -3.9764 -3.9764 -0.2778 -0.2778 5.8820 5.8820 5.8903 5.8903 7.1751 7.1751 8.2868 8.2868 16.4931 16.4931 16.6015 16.6015 16.8282 16.8282 16.8758 16.8758 21.7644 21.7644 22.8458 22.8458 k = 0.3571-0.2062 0.2916 ( 452 PWs) bands (ev): -3.8874 -3.8874 -0.3940 -0.3940 5.8360 5.8360 5.8438 5.8438 7.1517 7.1517 8.1941 8.1941 16.6265 16.6265 16.7690 16.7690 16.9665 16.9665 17.0131 17.0131 21.9712 21.9712 22.6114 22.6114 k = 0.3661-0.2114 0.2989 ( 452 PWs) bands (ev): -3.7967 -3.7967 -0.5106 -0.5106 5.7927 5.7927 5.8000 5.8000 7.1313 7.1313 8.1049 8.1049 16.7624 16.7624 16.9380 16.9380 17.1007 17.1007 17.1461 17.1461 22.1421 22.1421 22.3798 22.3798 k = 0.3750-0.2165 0.3062 ( 452 PWs) bands (ev): -3.7042 -3.7042 -0.6276 -0.6276 5.7521 5.7521 5.7589 5.7589 7.1137 7.1137 8.0192 8.0192 16.9006 16.9006 17.1072 17.1072 17.2318 17.2318 17.2746 17.2746 22.1511 22.1511 22.2465 22.2465 k = 0.3839-0.2217 0.3135 ( 452 PWs) bands (ev): -3.6100 -3.6100 -0.7447 -0.7447 5.7144 5.7144 5.7207 5.7207 7.0992 7.0992 7.9372 7.9372 17.0406 17.0406 17.2722 17.2722 17.3636 17.3636 17.3986 17.3986 21.9252 21.9252 22.2541 22.2541 k = 0.3929-0.2268 0.3208 ( 452 PWs) bands (ev): -3.5141 -3.5141 -0.8621 -0.8621 5.6794 5.6794 5.6852 5.6852 7.0878 7.0878 7.8589 7.8589 17.1821 17.1821 17.4203 17.4203 17.5083 17.5083 17.5181 17.5181 21.7023 21.7023 22.1691 22.1691 k = 0.4018-0.2320 0.3281 ( 452 PWs) bands (ev): -3.4166 -3.4166 -0.9795 -0.9795 5.6471 5.6471 5.6525 5.6525 7.0795 7.0795 7.7843 7.7843 17.3239 17.3239 17.5431 17.5431 17.6336 17.6336 17.6737 17.6737 21.4823 21.4823 22.0239 22.0239 k = 0.4107-0.2371 0.3353 ( 452 PWs) bands (ev): -3.3176 -3.3176 -1.0969 -1.0969 5.6177 5.6177 5.6226 5.6226 7.0744 7.0744 7.7135 7.7135 17.4643 17.4643 17.6496 17.6496 17.7465 17.7465 17.8505 17.8505 21.2653 21.2653 21.8467 21.8467 k = 0.4196-0.2423 0.3426 ( 452 PWs) bands (ev): -3.2170 -3.2170 -1.2142 -1.2142 5.5911 5.5911 5.5955 5.5955 7.0726 7.0726 7.6464 7.6464 17.6001 17.6001 17.7452 17.7452 17.8595 17.8595 18.0326 18.0326 21.0513 21.0513 21.6531 21.6531 k = 0.4286-0.2474 0.3499 ( 452 PWs) bands (ev): -3.1150 -3.1150 -1.3313 -1.3313 5.5673 5.5673 5.5712 5.5712 7.0740 7.0740 7.5831 7.5831 17.7260 17.7260 17.8313 17.8313 17.9774 17.9774 18.2180 18.2180 20.8404 20.8404 21.4510 21.4510 k = 0.4375-0.2526 0.3572 ( 452 PWs) bands (ev): -3.0115 -3.0115 -1.4481 -1.4481 5.5463 5.5463 5.5497 5.5497 7.0788 7.0788 7.5237 7.5237 17.8363 17.8363 17.9082 17.9082 18.1054 18.1054 18.4061 18.4061 20.6325 20.6325 21.2445 21.2445 k = 0.4464-0.2577 0.3645 ( 452 PWs) bands (ev): -2.9067 -2.9067 -1.5645 -1.5645 5.5282 5.5282 5.5311 5.5311 7.0870 7.0870 7.4680 7.4680 17.9278 17.9278 17.9757 17.9757 18.2462 18.2462 18.5964 18.5964 20.4279 20.4279 21.0361 21.0361 k = 0.4554-0.2629 0.3718 ( 456 PWs) bands (ev): -2.8009 -2.8009 -1.6810 -1.6810 5.5128 5.5128 5.5153 5.5153 7.0981 7.0981 7.4158 7.4158 17.9993 17.9993 18.0308 18.0308 18.3980 18.3980 18.7887 18.7887 20.2267 20.2267 20.8255 20.8255 k = 0.4643-0.2681 0.3791 ( 456 PWs) bands (ev): -2.6935 -2.6935 -1.7964 -1.7964 5.5003 5.5003 5.5023 5.5023 7.1132 7.1132 7.3677 7.3677 18.0573 18.0573 18.0783 18.0783 18.5590 18.5590 18.9826 18.9826 20.0291 20.0291 20.6166 20.6166 k = 0.4732-0.2732 0.3864 ( 460 PWs) bands (ev): -2.5850 -2.5850 -1.9129 -1.9129 5.4906 5.4906 5.4921 5.4921 7.1317 7.1317 7.3194 7.3194 18.1001 18.1001 18.1137 18.1137 18.7263 18.7263 19.1769 19.1769 19.8363 19.8363 20.4085 20.4085 k = 0.4821-0.2784 0.3937 ( 460 PWs) bands (ev): -2.4754 -2.4754 -2.0271 -2.0271 5.4838 5.4838 5.4847 5.4847 7.1539 7.1539 7.2789 7.2789 18.1317 18.1317 18.1399 18.1399 18.8987 18.8987 19.3654 19.3654 19.6545 19.6545 20.2019 20.2019 k = 0.4911-0.2835 0.4010 ( 460 PWs) bands (ev): -2.3647 -2.3647 -2.1405 -2.1405 5.4798 5.4798 5.4803 5.4803 7.1797 7.1797 7.2422 7.2422 18.1511 18.1511 18.1550 18.1550 19.0749 19.0749 19.4180 19.4180 19.6141 19.6141 19.9974 19.9974 k = 0.5000-0.2887 0.4082 ( 460 PWs) bands (ev): -2.2530 -2.2530 -2.2530 -2.2530 5.4786 5.4786 5.4786 5.4786 7.2091 7.2091 7.2091 7.2091 18.1588 18.1588 18.1588 18.1588 19.2528 19.2528 19.2528 19.2528 19.7967 19.7967 19.7967 19.7967 k = 0.5000-0.2887 0.4082 ( 460 PWs) bands (ev): -2.2530 -2.2530 -2.2530 -2.2530 5.4786 5.4786 5.4786 5.4786 7.2091 7.2091 7.2091 7.2091 18.1588 18.1588 18.1588 18.1588 19.2528 19.2528 19.2528 19.2528 19.7967 19.7967 19.7967 19.7967 k = 0.5000-0.2784 0.4155 ( 464 PWs) bands (ev): -2.2536 -2.2536 -2.2523 -2.2523 5.4657 5.4657 5.4733 5.4733 7.2184 7.2184 7.2230 7.2230 18.1028 18.1028 18.1347 18.1347 19.2467 19.2467 19.2931 19.2931 19.8047 19.8047 19.8186 19.8186 k = 0.5000-0.2681 0.4228 ( 464 PWs) bands (ev): -2.2536 -2.2536 -2.2511 -2.2511 5.4368 5.4368 5.4517 5.4517 7.2521 7.2521 7.2610 7.2611 17.9918 17.9918 18.0463 18.0463 19.2721 19.2721 19.3516 19.3516 19.8462 19.8463 19.8701 19.8701 k = 0.5000-0.2577 0.4301 ( 464 PWs) bands (ev): -2.2533 -2.2533 -2.2494 -2.2494 5.3937 5.3937 5.4151 5.4151 7.3080 7.3080 7.3204 7.3204 17.8405 17.8405 17.9084 17.9084 19.3110 19.3110 19.4071 19.4071 19.9234 19.9234 19.9500 19.9500 k = 0.5000-0.2474 0.4374 ( 464 PWs) bands (ev): -2.2525 -2.2525 -2.2474 -2.2474 5.3392 5.3392 5.3662 5.3662 7.3832 7.3832 7.3983 7.3983 17.6632 17.6632 17.7384 17.7384 19.3496 19.3496 19.4497 19.4497 20.0316 20.0316 20.0547 20.0547 k = 0.5000-0.2371 0.4447 ( 464 PWs) bands (ev): -2.2514 -2.2514 -2.2451 -2.2451 5.2760 5.2760 5.3079 5.3079 7.4750 7.4750 7.4918 7.4918 17.4691 17.4691 17.5484 17.5484 19.3825 19.3825 19.4806 19.4806 20.1604 20.1604 20.1775 20.1775 k = 0.5000-0.2268 0.4520 ( 464 PWs) bands (ev): -2.2500 -2.2500 -2.2424 -2.2424 5.2069 5.2069 5.2429 5.2429 7.5805 7.5805 7.5983 7.5983 17.2636 17.2636 17.3454 17.3454 19.4096 19.4096 19.5041 19.5041 20.2995 20.2995 20.3111 20.3111 k = 0.5000-0.2165 0.4593 ( 460 PWs) bands (ev): -2.2477 -2.2477 -2.2389 -2.2389 5.1341 5.1341 5.1734 5.1734 7.6979 7.6979 7.7159 7.7159 17.0516 17.0516 17.1349 17.1349 19.4326 19.4326 19.5239 19.5239 20.4446 20.4446 20.4524 20.4524 k = 0.5000-0.2062 0.4666 ( 460 PWs) bands (ev): -2.2456 -2.2456 -2.2356 -2.2356 5.0591 5.0591 5.1014 5.1014 7.8243 7.8243 7.8421 7.8421 16.8330 16.8330 16.9176 16.9176 19.4526 19.4526 19.5415 19.5415 20.5855 20.5855 20.5912 20.5912 k = 0.5000-0.1959 0.4739 ( 460 PWs) bands (ev): -2.2432 -2.2432 -2.2320 -2.2320 4.9835 4.9835 5.0283 5.0283 7.9586 7.9586 7.9756 7.9756 16.6109 16.6109 16.6966 16.6966 19.4709 19.4709 19.5584 19.5584 20.7218 20.7218 20.7271 20.7271 k = 0.5000-0.1856 0.4811 ( 460 PWs) bands (ev): -2.2406 -2.2406 -2.2283 -2.2283 4.9083 4.9083 4.9554 4.9554 8.0994 8.0994 8.1154 8.1154 16.3865 16.3865 16.4734 16.4735 19.4882 19.4882 19.5752 19.5752 20.8514 20.8514 20.8579 20.8579 k = 0.5000-0.1753 0.4884 ( 460 PWs) bands (ev): -2.2378 -2.2378 -2.2243 -2.2243 4.8344 4.8344 4.8835 4.8835 8.2458 8.2458 8.2603 8.2603 16.1610 16.1610 16.2492 16.2492 19.5049 19.5049 19.5921 19.5921 20.9729 20.9729 20.9819 20.9819 k = 0.5000-0.1650 0.4957 ( 460 PWs) bands (ev): -2.2349 -2.2349 -2.2203 -2.2203 4.7625 4.7625 4.8133 4.8133 8.3968 8.3968 8.4095 8.4095 15.9351 15.9351 16.0248 16.0248 19.5213 19.5213 19.6092 19.6092 21.0854 21.0854 21.0981 21.0981 k = 0.5000-0.1546 0.5030 ( 456 PWs) bands (ev): -2.2308 -2.2308 -2.2152 -2.2152 4.6937 4.6937 4.7461 4.7461 8.5533 8.5533 8.5639 8.5639 15.7101 15.7101 15.8015 15.8015 19.5377 19.5377 19.6269 19.6269 21.1892 21.1892 21.2065 21.2065 k = 0.5000-0.1443 0.5103 ( 456 PWs) bands (ev): -2.2276 -2.2276 -2.2110 -2.2110 4.6274 4.6274 4.6812 4.6812 8.7111 8.7111 8.7193 8.7193 15.4861 15.4861 15.5794 15.5794 19.5537 19.5537 19.6445 19.6445 21.2822 21.2822 21.3051 21.3051 k = 0.5000-0.1340 0.5176 ( 462 PWs) bands (ev): -2.2247 -2.2247 -2.2072 -2.2072 4.5640 4.5640 4.6191 4.6191 8.8703 8.8703 8.8758 8.8758 15.2565 15.2565 15.3521 15.3521 19.5684 19.5684 19.6610 19.6610 21.3601 21.3601 21.3892 21.3892 k = 0.5000-0.1237 0.5249 ( 458 PWs) bands (ev): -2.2215 -2.2215 -2.2031 -2.2031 4.5047 4.5047 4.5611 4.5611 9.0324 9.0324 9.0347 9.0347 15.0404 15.0404 15.1385 15.1385 19.5839 19.5839 19.6788 19.6788 21.4382 21.4382 21.4745 21.4745 k = 0.5000-0.1134 0.5322 ( 462 PWs) bands (ev): -2.2190 -2.2190 -2.1997 -2.1997 4.4484 4.4484 4.5058 4.5058 9.1932 9.1932 9.1944 9.1944 14.8241 14.8241 14.9253 14.9253 19.5990 19.5990 19.6961 19.6961 21.4972 21.4972 21.5406 21.5406 k = 0.5000-0.1031 0.5395 ( 462 PWs) bands (ev): -2.2160 -2.2159 -2.1959 -2.1959 4.3973 4.3973 4.4558 4.4558 9.3509 9.3509 9.3559 9.3559 14.6139 14.6139 14.7185 14.7185 19.6137 19.6137 19.7132 19.7132 21.5516 21.5516 21.6025 21.6025 k = 0.5000-0.0928 0.5468 ( 462 PWs) bands (ev): -2.2130 -2.2130 -2.1922 -2.1922 4.3506 4.3506 4.4099 4.4099 9.5064 9.5064 9.5158 9.5158 14.4098 14.4098 14.5184 14.5184 19.6277 19.6277 19.7297 19.7297 21.5974 21.5974 21.6559 21.6559 k = 0.5000-0.0825 0.5541 ( 462 PWs) bands (ev): -2.2103 -2.2103 -2.1888 -2.1888 4.3084 4.3084 4.3685 4.3685 9.6583 9.6583 9.6725 9.6725 14.2134 14.2134 14.3264 14.3264 19.6409 19.6409 19.7453 19.7453 21.6355 21.6355 21.7013 21.7013 k = 0.5000-0.0722 0.5613 ( 462 PWs) bands (ev): -2.2078 -2.2078 -2.1857 -2.1857 4.2709 4.2709 4.3317 4.3317 9.8046 9.8046 9.8241 9.8241 14.0267 14.0267 14.1447 14.1447 19.6530 19.6530 19.7598 19.7598 21.6666 21.6666 21.7394 21.7394 k = 0.5000-0.0619 0.5686 ( 458 PWs) bands (ev): -2.2052 -2.2051 -2.1825 -2.1825 4.2383 4.2383 4.2998 4.2998 9.9432 9.9432 9.9684 9.9684 13.8520 13.8520 13.9754 13.9754 19.6647 19.6647 19.7737 19.7737 21.6946 21.6946 21.7740 21.7740 k = 0.5000-0.0515 0.5759 ( 458 PWs) bands (ev): -2.2034 -2.2034 -2.1803 -2.1803 4.2104 4.2104 4.2723 4.2723 10.0713 10.0713 10.1028 10.1028 13.6931 13.6932 13.8225 13.8225 19.6689 19.6689 19.7795 19.7795 21.7150 21.7150 21.8002 21.8002 k = 0.5000-0.0412 0.5832 ( 462 PWs) bands (ev): -2.2020 -2.2020 -2.1785 -2.1785 4.1873 4.1873 4.2496 4.2496 10.1831 10.1831 10.2209 10.2209 13.5495 13.5495 13.6850 13.6850 19.6751 19.6751 19.7873 19.7873 21.7293 21.7293 21.8194 21.8194 k = 0.5000-0.0309 0.5905 ( 462 PWs) bands (ev): -2.2006 -2.2006 -2.1769 -2.1769 4.1694 4.1694 4.2320 4.2320 10.2778 10.2778 10.3214 10.3214 13.4326 13.4326 13.5738 13.5738 19.6815 19.6815 19.7950 19.7950 21.7400 21.7400 21.8340 21.8340 k = 0.5000-0.0206 0.5978 ( 464 PWs) bands (ev): -2.1997 -2.1997 -2.1758 -2.1758 4.1565 4.1565 4.2194 4.2194 10.3493 10.3493 10.3981 10.3981 13.3437 13.3437 13.4898 13.4898 19.6857 19.6857 19.8002 19.8002 21.7471 21.7471 21.8439 21.8439 k = 0.5000-0.0103 0.6051 ( 464 PWs) bands (ev): -2.1991 -2.1991 -2.1751 -2.1751 4.1488 4.1488 4.2119 4.2119 10.3945 10.3945 10.4466 10.4466 13.2881 13.2881 13.4376 13.4376 19.6885 19.6885 19.8037 19.8037 21.7513 21.7513 21.8498 21.8498 k = 0.5000 0.0000 0.6124 ( 464 PWs) bands (ev): -2.1989 -2.1989 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4099 10.4099 10.4633 10.4633 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8518 21.8518 k = 0.5000 0.0000 0.6124 ( 464 PWs) bands (ev): -2.1989 -2.1989 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4099 10.4099 10.4633 10.4633 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8518 21.8518 k = 0.4938 0.0108 0.6124 ( 464 PWs) bands (ev): -2.2365 -2.2365 -2.1376 -2.1376 4.1199 4.1199 4.2406 4.2406 10.3516 10.3516 10.5050 10.5050 13.2751 13.2751 13.4333 13.4333 19.6202 19.6202 19.8622 19.8622 21.7045 21.7045 21.9076 21.9076 k = 0.4875 0.0217 0.6124 ( 464 PWs) bands (ev): -2.2816 -2.2816 -2.0933 -2.0933 4.0775 4.0775 4.2977 4.2977 10.2473 10.2473 10.5611 10.5611 13.2986 13.2986 13.4669 13.4669 19.5084 19.5084 19.9346 19.9346 21.6396 21.6396 21.9999 21.9999 k = 0.4813 0.0325 0.6124 ( 462 PWs) bands (ev): -2.3245 -2.3245 -2.0515 -2.0515 4.0346 4.0346 4.3654 4.3654 10.1189 10.1189 10.6144 10.6144 13.3424 13.3424 13.5143 13.5143 19.3907 19.3907 19.9854 19.9854 21.5938 21.5938 22.1003 22.1003 k = 0.4750 0.0433 0.6124 ( 460 PWs) bands (ev): -2.3654 -2.3654 -2.0125 -2.0125 3.9934 3.9934 4.4409 4.4409 9.9706 9.9706 10.6624 10.6624 13.4050 13.4050 13.5730 13.5730 19.2644 19.2644 20.0001 20.0001 21.5778 21.5779 22.2044 22.2044 k = 0.4688 0.0541 0.6124 ( 458 PWs) bands (ev): -2.4038 -2.4038 -1.9763 -1.9763 3.9542 3.9542 4.5240 4.5240 9.8072 9.8072 10.7062 10.7062 13.4835 13.4835 13.6429 13.6429 19.1339 19.1339 19.9790 19.9790 21.5970 21.5970 22.3103 22.3103 k = 0.4625 0.0650 0.6124 ( 462 PWs) bands (ev): -2.4402 -2.4402 -1.9433 -1.9433 3.9172 3.9172 4.6135 4.6135 9.6303 9.6303 10.7437 10.7437 13.5724 13.5724 13.7202 13.7202 18.9999 18.9999 19.9191 19.9191 21.6475 21.6475 22.4131 22.4131 k = 0.4562 0.0758 0.6124 ( 462 PWs) bands (ev): -2.4739 -2.4739 -1.9129 -1.9129 3.8826 3.8826 4.7102 4.7102 9.4470 9.4470 10.7765 10.7765 13.6697 13.6697 13.8067 13.8067 18.8641 18.8641 19.8318 19.8318 21.7284 21.7284 22.5147 22.5147 k = 0.4500 0.0866 0.6124 ( 460 PWs) bands (ev): -2.5052 -2.5052 -1.8849 -1.8849 3.8505 3.8505 4.8134 4.8134 9.2587 9.2587 10.8054 10.8054 13.7729 13.7729 13.9042 13.9042 18.7275 18.7275 19.7244 19.7244 21.8303 21.8303 22.6118 22.6118 k = 0.4437 0.0974 0.6124 ( 460 PWs) bands (ev): -2.5340 -2.5340 -1.8599 -1.8599 3.8207 3.8207 4.9225 4.9225 9.0668 9.0668 10.8295 10.8295 13.8744 13.8745 14.0086 14.0086 18.5898 18.5898 19.6039 19.6039 21.9465 21.9465 22.7016 22.7016 k = 0.4375 0.1083 0.6124 ( 460 PWs) bands (ev): -2.5604 -2.5604 -1.8374 -1.8374 3.7935 3.7935 5.0368 5.0368 8.8737 8.8737 10.8499 10.8499 13.9745 13.9745 14.1200 14.1200 18.4526 18.4526 19.4766 19.4766 22.0715 22.0715 22.7819 22.7819 k = 0.4313 0.1191 0.6124 ( 460 PWs) bands (ev): -2.5843 -2.5843 -1.8174 -1.8174 3.7687 3.7687 5.1558 5.1558 8.6813 8.6813 10.8670 10.8670 14.0720 14.0720 14.2359 14.2359 18.3172 18.3172 19.3474 19.3474 22.2011 22.2011 22.8499 22.8499 k = 0.4250 0.1299 0.6124 ( 455 PWs) bands (ev): -2.6055 -2.6055 -1.7993 -1.7993 3.7466 3.7466 5.2799 5.2799 8.4923 8.4923 10.8813 10.8813 14.1661 14.1661 14.3543 14.3543 18.1860 18.1860 19.2232 19.2232 22.3325 22.3325 22.9064 22.9064 k = 0.4188 0.1407 0.6124 ( 460 PWs) bands (ev): -2.6255 -2.6255 -1.7847 -1.7847 3.7256 3.7256 5.4047 5.4047 8.3057 8.3057 10.8915 10.8915 14.2537 14.2537 14.4695 14.4695 18.0576 18.0576 19.1013 19.1013 22.4579 22.4579 22.9431 22.9431 k = 0.4125 0.1516 0.6124 ( 460 PWs) bands (ev): -2.6419 -2.6419 -1.7716 -1.7716 3.7085 3.7085 5.5309 5.5309 8.1263 8.1263 10.9009 10.9009 14.3365 14.3365 14.5809 14.5809 17.9376 17.9376 18.9881 18.9881 22.5800 22.5800 22.9681 22.9681 k = 0.4062 0.1624 0.6124 ( 460 PWs) bands (ev): -2.6557 -2.6557 -1.7607 -1.7607 3.6941 3.6941 5.6555 5.6555 7.9562 7.9562 10.9084 10.9084 14.4114 14.4114 14.6846 14.6846 17.8274 17.8274 18.8862 18.8862 22.6930 22.6930 22.9819 22.9819 k = 0.4000 0.1732 0.6124 ( 458 PWs) bands (ev): -2.6671 -2.6671 -1.7519 -1.7518 3.6826 3.6826 5.7749 5.7749 7.7994 7.7994 10.9170 10.9170 14.4766 14.4766 14.7774 14.7774 17.7300 17.7300 18.7982 18.7982 22.7951 22.7951 22.9881 22.9881 k = 0.3937 0.1840 0.6124 ( 462 PWs) bands (ev): -2.6759 -2.6759 -1.7455 -1.7455 3.6733 3.6733 5.8837 5.8837 7.6611 7.6611 10.9204 10.9204 14.5272 14.5272 14.8542 14.8542 17.6484 17.6484 18.7257 18.7257 22.8715 22.8715 22.9888 22.9888 k = 0.3875 0.1949 0.6124 ( 462 PWs) bands (ev): -2.6823 -2.6823 -1.7407 -1.7407 3.6667 3.6667 5.9738 5.9738 7.5499 7.5499 10.9234 10.9234 14.5669 14.5669 14.9134 14.9134 17.5867 17.5867 18.6729 18.6729 22.9323 22.9323 22.9902 22.9902 k = 0.3812 0.2057 0.6124 ( 458 PWs) bands (ev): -2.6857 -2.6857 -1.7376 -1.7376 3.6629 3.6629 6.0357 6.0357 7.4766 7.4766 10.9259 10.9259 14.5961 14.5961 14.9580 14.9580 17.5505 17.5505 18.6446 18.6446 22.9643 22.9643 22.9972 22.9972 k = 0.3750 0.2165 0.6124 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.3750 0.2165 0.6124 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.3686 0.2128 0.6020 ( 458 PWs) bands (ev): -2.7372 -2.7372 -1.6834 -1.6834 3.6137 3.6137 6.1173 6.1173 7.4714 7.4714 11.1611 11.1611 14.4217 14.4217 14.8157 14.8157 17.4094 17.4094 18.5659 18.5659 22.8464 22.8464 23.1894 23.1894 k = 0.3623 0.2092 0.5916 ( 462 PWs) bands (ev): -2.7909 -2.7909 -1.6280 -1.6280 3.5735 3.5735 6.1797 6.1797 7.4917 7.4917 11.3918 11.3918 14.2341 14.2341 14.6567 14.6567 17.2746 17.2746 18.4945 18.4945 22.6974 22.6974 23.3819 23.3819 k = 0.3559 0.2055 0.5812 ( 462 PWs) bands (ev): -2.8467 -2.8467 -1.5698 -1.5698 3.5414 3.5414 6.2451 6.2451 7.5129 7.5129 11.6201 11.6201 14.0567 14.0567 14.5118 14.5118 17.1467 17.1467 18.4387 18.4387 22.5432 22.5432 23.5725 23.5725 k = 0.3496 0.2018 0.5709 ( 462 PWs) bands (ev): -2.9052 -2.9052 -1.5092 -1.5092 3.5171 3.5171 6.3133 6.3133 7.5340 7.5340 11.8436 11.8436 13.8819 13.8819 14.3721 14.3721 17.0192 17.0192 18.3908 18.3908 22.3868 22.3868 23.7605 23.7605 k = 0.3432 0.1982 0.5605 ( 456 PWs) bands (ev): -2.9661 -2.9661 -1.4461 -1.4461 3.5007 3.5007 6.3843 6.3843 7.5558 7.5558 12.0621 12.0621 13.7140 13.7140 14.2421 14.2421 16.8933 16.8933 18.3520 18.3520 22.2352 22.2352 23.8434 23.8434 k = 0.3369 0.1945 0.5501 ( 456 PWs) bands (ev): -3.0296 -3.0296 -1.3807 -1.3807 3.4919 3.4919 6.4580 6.4580 7.5764 7.5764 12.2713 12.2713 13.5451 13.5451 14.1132 14.1132 16.7673 16.7673 18.3234 18.3234 22.0793 22.0793 23.6929 23.6929 k = 0.3305 0.1908 0.5397 ( 456 PWs) bands (ev): -3.0952 -3.0952 -1.3128 -1.3128 3.4905 3.4905 6.5343 6.5343 7.5965 7.5965 12.4702 12.4702 13.3800 13.3800 13.9903 13.9903 16.6424 16.6424 18.3066 18.3066 21.9246 21.9246 23.5436 23.5436 k = 0.3242 0.1871 0.5293 ( 456 PWs) bands (ev): -3.1630 -3.1630 -1.2427 -1.2427 3.4966 3.4966 6.6134 6.6134 7.6160 7.6160 12.6549 12.6549 13.2211 13.2211 13.8737 13.8737 16.5188 16.5188 18.3032 18.3032 21.7714 21.7714 23.3960 23.3960 k = 0.3178 0.1835 0.5190 ( 460 PWs) bands (ev): -3.2326 -3.2326 -1.1707 -1.1707 3.5097 3.5097 6.6951 6.6951 7.6338 7.6338 12.8087 12.8087 13.0798 13.0798 13.7568 13.7568 16.3937 16.3937 18.3144 18.3144 21.6119 21.6119 23.2375 23.2375 k = 0.3114 0.1798 0.5086 ( 460 PWs) bands (ev): -3.3037 -3.3037 -1.0960 -1.0960 3.5301 3.5301 6.7794 6.7794 7.6515 7.6515 12.8319 12.8319 13.0592 13.0592 13.6555 13.6555 16.2731 16.2731 18.3419 18.3419 21.4621 21.4621 23.0948 23.0948 k = 0.3051 0.1761 0.4982 ( 459 PWs) bands (ev): -3.3761 -3.3761 -1.0191 -1.0191 3.5576 3.5576 6.8663 6.8663 7.6683 7.6683 12.7055 12.7055 13.1758 13.1758 13.5662 13.5662 16.1542 16.1542 18.3889 18.3889 21.3139 21.3139 22.9556 22.9556 k = 0.2987 0.1725 0.4878 ( 459 PWs) bands (ev): -3.4499 -3.4499 -0.9400 -0.9400 3.5916 3.5916 6.9557 6.9557 7.6839 7.6839 12.5587 12.5587 13.2737 13.2737 13.5032 13.5032 16.0371 16.0371 18.4518 18.4518 21.1671 21.1671 22.8190 22.8190 k = 0.2924 0.1688 0.4774 ( 459 PWs) bands (ev): -3.5248 -3.5248 -0.8589 -0.8589 3.6320 3.6320 7.0475 7.0475 7.6982 7.6982 12.4106 12.4106 13.2932 13.2932 13.5120 13.5120 15.9219 15.9219 18.5329 18.5329 21.0213 21.0213 22.6863 22.6863 k = 0.2860 0.1651 0.4671 ( 461 PWs) bands (ev): -3.6009 -3.6009 -0.7760 -0.7760 3.6788 3.6788 7.1418 7.1418 7.7112 7.7112 12.2640 12.2640 13.2439 13.2439 13.5790 13.5790 15.8088 15.8088 18.6314 18.6314 20.8742 20.8742 22.5579 22.5579 k = 0.2797 0.1615 0.4567 ( 461 PWs) bands (ev): -3.6771 -3.6771 -0.6908 -0.6908 3.7317 3.7317 7.2383 7.2383 7.7228 7.7228 12.1196 12.1196 13.1802 13.1802 13.6508 13.6508 15.6978 15.6978 18.7471 18.7471 20.7293 20.7293 22.4352 22.4352 k = 0.2733 0.1578 0.4463 ( 461 PWs) bands (ev): -3.7537 -3.7537 -0.6037 -0.6037 3.7905 3.7905 7.3371 7.3371 7.7331 7.7331 11.9778 11.9778 13.1173 13.1173 13.7116 13.7116 15.5890 15.5890 18.8773 18.8773 20.5838 20.5838 22.3193 22.3193 k = 0.2669 0.1541 0.4359 ( 461 PWs) bands (ev): -3.8305 -3.8305 -0.5148 -0.5148 3.8550 3.8550 7.4379 7.4379 7.7422 7.7422 11.8387 11.8387 13.0587 13.0587 13.7585 13.7585 15.4826 15.4826 19.0191 19.0191 20.4370 20.4370 22.2120 22.2120 k = 0.2606 0.1505 0.4255 ( 463 PWs) bands (ev): -3.9081 -3.9081 -0.4240 -0.4240 3.9251 3.9251 7.5394 7.5394 7.7498 7.7498 11.7035 11.7035 13.0066 13.0066 13.7909 13.7909 15.3788 15.3788 19.1672 19.1672 20.2797 20.2797 22.1056 22.1056 k = 0.2542 0.1468 0.4152 ( 463 PWs) bands (ev): -3.9848 -3.9848 -0.3316 -0.3316 4.0005 4.0005 7.6415 7.6415 7.7588 7.7588 11.5702 11.5702 12.9592 12.9592 13.8105 13.8105 15.2772 15.2772 19.3170 19.3170 20.1265 20.1265 22.0243 22.0243 k = 0.2479 0.1431 0.4048 ( 463 PWs) bands (ev): -4.0611 -4.0611 -0.2376 -0.2376 4.0810 4.0810 7.7269 7.7269 7.7852 7.7852 11.4398 11.4398 12.9178 12.9178 13.8181 13.8181 15.1782 15.1782 19.4603 19.4603 19.9681 19.9681 21.9406 21.9406 k = 0.2415 0.1394 0.3944 ( 463 PWs) bands (ev): -4.1369 -4.1369 -0.1422 -0.1422 4.1666 4.1666 7.7504 7.7504 7.8741 7.8741 11.3125 11.3125 12.8822 12.8822 13.8149 13.8149 15.0819 15.0819 19.5859 19.5859 19.8049 19.8049 21.7103 21.7103 k = 0.2352 0.1358 0.3840 ( 459 PWs) bands (ev): -4.2111 -4.2111 -0.0450 -0.0450 4.2581 4.2581 7.7557 7.7557 7.9828 7.9828 11.1883 11.1883 12.8529 12.8529 13.8024 13.8024 14.9882 14.9882 19.6156 19.6156 19.7115 19.7115 21.4804 21.4804 k = 0.2288 0.1321 0.3737 ( 459 PWs) bands (ev): -4.2855 -4.2855 0.0531 0.0531 4.3531 4.3531 7.7574 7.7574 8.0949 8.0949 11.0671 11.0671 12.8289 12.8289 13.7814 13.7814 14.8973 14.8973 19.4408 19.4408 19.7688 19.7688 21.2627 21.2627 k = 0.2225 0.1284 0.3633 ( 463 PWs) bands (ev): -4.3589 -4.3589 0.1524 0.1524 4.4525 4.4525 7.7571 7.7571 8.2086 8.2086 10.9481 10.9481 12.8087 12.8087 13.7508 13.7508 14.8090 14.8090 19.2435 19.2435 19.7958 19.7958 21.0549 21.0549 k = 0.2161 0.1248 0.3529 ( 463 PWs) bands (ev): -4.4313 -4.4313 0.2527 0.2527 4.5564 4.5564 7.7564 7.7564 8.3248 8.3248 10.8331 10.8331 12.7952 12.7952 13.7164 13.7164 14.7239 14.7239 19.0325 19.0325 19.7837 19.7837 20.8742 20.8742 k = 0.2097 0.1211 0.3425 ( 463 PWs) bands (ev): -4.5026 -4.5026 0.3538 0.3538 4.6645 4.6645 7.7552 7.7552 8.4426 8.4426 10.7212 10.7212 12.7865 12.7865 13.6767 13.6767 14.6418 14.6418 18.8089 18.8089 19.7353 19.7353 20.7125 20.7125 k = 0.2034 0.1174 0.3321 ( 467 PWs) bands (ev): -4.5726 -4.5726 0.4556 0.4556 4.7766 4.7766 7.7534 7.7534 8.5617 8.5617 10.6113 10.6113 12.7802 12.7802 13.6295 13.6295 14.5626 14.5626 18.5741 18.5741 19.6560 19.6560 20.5592 20.5592 k = 0.1970 0.1138 0.3218 ( 473 PWs) bands (ev): -4.6416 -4.6416 0.5576 0.5576 4.8927 4.8927 7.7505 7.7505 8.6807 8.6807 10.5056 10.5056 12.7798 12.7798 13.5750 13.5750 14.4858 14.4858 18.3252 18.3252 19.5477 19.5477 20.4323 20.4323 k = 0.1907 0.1101 0.3114 ( 473 PWs) bands (ev): -4.7087 -4.7087 0.6603 0.6603 5.0124 5.0124 7.7498 7.7498 8.8019 8.8019 10.4033 10.4033 12.7831 12.7831 13.5234 13.5234 14.4132 14.4132 18.0736 18.0736 19.4250 19.4250 20.3219 20.3219 k = 0.1843 0.1064 0.3010 ( 473 PWs) bands (ev): -4.7742 -4.7742 0.7632 0.7632 5.1358 5.1358 7.7499 7.7499 8.9238 8.9238 10.3043 10.3043 12.7894 12.7894 13.4689 13.4689 14.3439 14.3439 17.8167 17.8167 19.2867 19.2867 20.2255 20.2255 k = 0.1780 0.1027 0.2906 ( 473 PWs) bands (ev): -4.8382 -4.8382 0.8660 0.8660 5.2626 5.2626 7.7512 7.7512 9.0463 9.0463 10.2085 10.2085 12.7982 12.7982 13.4119 13.4119 14.2780 14.2780 17.5564 17.5564 19.1358 19.1358 20.1418 20.1418 k = 0.1716 0.0991 0.2802 ( 473 PWs) bands (ev): -4.9004 -4.9004 0.9685 0.9685 5.3927 5.3927 7.7541 7.7541 9.1690 9.1690 10.1160 10.1160 12.8088 12.8088 13.3526 13.3526 14.2157 14.2157 17.2942 17.2942 18.9747 18.9747 20.0696 20.0696 k = 0.1653 0.0954 0.2699 ( 475 PWs) bands (ev): -4.9614 -4.9614 1.0704 1.0704 5.5259 5.5259 7.7587 7.7587 9.2917 9.2917 10.0268 10.0268 12.8202 12.8202 13.2914 13.2914 14.1570 14.1570 17.0243 17.0243 18.8027 18.8027 20.0076 20.0076 k = 0.1589 0.0917 0.2595 ( 467 PWs) bands (ev): -5.0197 -5.0197 1.1723 1.1723 5.6632 5.6632 7.7663 7.7663 9.4140 9.4140 9.9413 9.9413 12.8333 12.8333 13.2297 13.2297 14.1022 14.1022 16.7644 16.7644 18.6293 18.6293 19.9582 19.9582 k = 0.1525 0.0881 0.2491 ( 467 PWs) bands (ev): -5.0764 -5.0764 1.2724 1.2724 5.8023 5.8023 7.7759 7.7759 9.5355 9.5355 9.8590 9.8590 12.8448 12.8448 13.1654 13.1654 14.0511 14.0511 16.5057 16.5057 18.4481 18.4481 19.9155 19.9155 k = 0.1462 0.0844 0.2387 ( 467 PWs) bands (ev): -5.1311 -5.1311 1.3713 1.3713 5.9441 5.9441 7.7885 7.7885 9.6544 9.6544 9.7817 9.7817 12.8542 12.8542 13.1002 13.1002 14.0041 14.0041 16.2507 16.2507 18.2635 18.2635 19.8813 19.8813 k = 0.1398 0.0807 0.2283 ( 469 PWs) bands (ev): -5.1838 -5.1838 1.4685 1.4685 6.0883 6.0883 7.8042 7.8042 9.6964 9.6964 9.7834 9.7834 12.8584 12.8584 13.0355 13.0355 13.9611 13.9611 15.9952 15.9952 18.0769 18.0769 19.8535 19.8535 k = 0.1335 0.0771 0.2180 ( 469 PWs) bands (ev): -5.2344 -5.2344 1.5639 1.5639 6.2348 6.2348 7.8238 7.8238 9.6273 9.6273 9.8978 9.8978 12.8538 12.8538 12.9753 12.9753 13.9225 13.9225 15.7518 15.7518 17.8896 17.8896 19.8354 19.8354 k = 0.1271 0.0734 0.2076 ( 469 PWs) bands (ev): -5.2829 -5.2829 1.6571 1.6571 6.3834 6.3834 7.8473 7.8473 9.5584 9.5584 10.0133 10.0133 12.8276 12.8276 12.9301 12.9301 13.8882 13.8882 15.5163 15.5163 17.7029 17.7029 19.8249 19.8249 k = 0.1208 0.0697 0.1972 ( 469 PWs) bands (ev): -5.3292 -5.3292 1.7479 1.7479 6.5339 6.5339 7.8750 7.8750 9.4924 9.4924 10.1267 10.1267 12.7733 12.7733 12.9047 12.9047 13.8585 13.8585 15.2905 15.2905 17.5180 17.5180 19.8215 19.8215 k = 0.1144 0.0661 0.1868 ( 469 PWs) bands (ev): -5.3734 -5.3734 1.8359 1.8359 6.6860 6.6860 7.9072 7.9072 9.4297 9.4297 10.2372 10.2372 12.7035 12.7035 12.8842 12.8842 13.8334 13.8334 15.0767 15.0767 17.3360 17.3360 19.8250 19.8250 k = 0.1081 0.0624 0.1764 ( 473 PWs) bands (ev): -5.4155 -5.4155 1.9207 1.9207 6.8393 6.8393 7.9435 7.9435 9.3695 9.3695 10.3430 10.3430 12.6265 12.6265 12.8574 12.8574 13.8109 13.8109 14.8771 14.8771 17.1554 17.1554 19.8350 19.8350 k = 0.1017 0.0587 0.1661 ( 473 PWs) bands (ev): -5.4553 -5.4553 2.0023 2.0023 6.9936 6.9936 7.9851 7.9851 9.3134 9.3134 10.4460 10.4460 12.5454 12.5454 12.8198 12.8198 13.7954 13.7954 14.6949 14.6949 16.9827 16.9827 19.8513 19.8513 k = 0.0953 0.0550 0.1557 ( 473 PWs) bands (ev): -5.4927 -5.4927 2.0802 2.0802 7.1485 7.1485 8.0315 8.0315 9.2607 9.2607 10.5446 10.5446 12.4607 12.4607 12.7676 12.7676 13.7847 13.7847 14.5327 14.5327 16.8161 16.8161 19.8736 19.8736 k = 0.0890 0.0514 0.1453 ( 473 PWs) bands (ev): -5.5278 -5.5278 2.1542 2.1542 7.3036 7.3036 8.0828 8.0828 9.2113 9.2113 10.6382 10.6382 12.3729 12.3729 12.6983 12.6983 13.7786 13.7786 14.3926 14.3926 16.6566 16.6566 19.9013 19.9013 k = 0.0826 0.0477 0.1349 ( 473 PWs) bands (ev): -5.5606 -5.5606 2.2240 2.2240 7.4583 7.4583 8.1388 8.1388 9.1653 9.1653 10.7265 10.7265 12.2821 12.2821 12.6111 12.6111 13.7771 13.7771 14.2758 14.2758 16.5051 16.5051 19.9339 19.9339 k = 0.0763 0.0440 0.1246 ( 477 PWs) bands (ev): -5.5912 -5.5912 2.2894 2.2894 7.6116 7.6116 8.1993 8.1993 9.1226 9.1226 10.8087 10.8087 12.1866 12.1866 12.5066 12.5066 13.7799 13.7799 14.1816 14.1816 16.3586 16.3586 19.9709 19.9709 k = 0.0699 0.0404 0.1142 ( 469 PWs) bands (ev): -5.6190 -5.6190 2.3504 2.3504 7.7637 7.7637 8.2639 8.2639 9.0834 9.0834 10.8868 10.8868 12.0940 12.0940 12.3888 12.3888 13.7873 13.7873 14.1085 14.1085 16.2262 16.2262 20.0179 20.0179 k = 0.0636 0.0367 0.1038 ( 469 PWs) bands (ev): -5.6447 -5.6447 2.4065 2.4065 7.9131 7.9131 8.3320 8.3320 9.0477 9.0477 10.9565 10.9565 11.9964 11.9964 12.2592 12.2592 13.7974 13.7974 14.0533 14.0533 16.1032 16.1032 20.0616 20.0616 k = 0.0572 0.0330 0.0934 ( 473 PWs) bands (ev): -5.6682 -5.6682 2.4575 2.4575 8.0589 8.0589 8.4025 8.4025 9.0153 9.0153 11.0189 11.0189 11.8979 11.8979 12.1201 12.1201 13.8102 13.8102 14.0123 14.0123 15.9877 15.9877 20.1059 20.1059 k = 0.0508 0.0294 0.0830 ( 473 PWs) bands (ev): -5.6890 -5.6890 2.5034 2.5034 8.1996 8.1996 8.4751 8.4751 8.9864 8.9864 11.0751 11.0751 11.7997 11.7997 11.9820 11.9820 13.8252 13.8252 13.9827 13.9827 15.8863 15.8863 20.1525 20.1525 k = 0.0445 0.0257 0.0727 ( 473 PWs) bands (ev): -5.7075 -5.7075 2.5444 2.5444 8.3338 8.3338 8.5484 8.5484 8.9610 8.9610 11.1242 11.1242 11.7028 11.7028 11.8452 11.8452 13.8417 13.8417 13.9614 13.9614 15.7937 15.7937 20.1975 20.1975 k = 0.0381 0.0220 0.0623 ( 473 PWs) bands (ev): -5.7235 -5.7235 2.5799 2.5799 8.4590 8.4590 8.6200 8.6200 8.9392 8.9392 11.1665 11.1665 11.6097 11.6097 11.7155 11.7155 13.8584 13.8584 13.9465 13.9465 15.7155 15.7155 20.2419 20.2420 k = 0.0318 0.0183 0.0519 ( 465 PWs) bands (ev): -5.7369 -5.7369 2.6101 2.6101 8.5730 8.5730 8.6881 8.6881 8.9210 8.9210 11.2035 11.2035 11.5226 11.5226 11.5973 11.5973 13.8747 13.8747 13.9365 13.9365 15.6498 15.6498 20.2926 20.2926 k = 0.0254 0.0147 0.0415 ( 459 PWs) bands (ev): -5.7478 -5.7478 2.6349 2.6349 8.6725 8.6725 8.7501 8.7501 8.9069 8.9069 11.2339 11.2339 11.4443 11.4443 11.4930 11.4930 13.8898 13.8898 13.9295 13.9295 15.5959 15.5959 20.3304 20.3304 k = 0.0191 0.0110 0.0311 ( 459 PWs) bands (ev): -5.7564 -5.7564 2.6541 2.6541 8.7536 8.7536 8.8026 8.8026 8.8978 8.8978 11.2562 11.2562 11.3781 11.3781 11.4054 11.4054 13.9023 13.9023 13.9248 13.9248 15.5536 15.5536 20.3611 20.3611 k = 0.0127 0.0073 0.0208 ( 459 PWs) bands (ev): -5.7626 -5.7626 2.6679 2.6679 8.8125 8.8125 8.8398 8.8398 8.8966 8.8966 11.2720 11.2720 11.3274 11.3274 11.3395 11.3395 13.9118 13.9118 13.9218 13.9218 15.5234 15.5234 20.3842 20.3843 k = 0.0064 0.0037 0.0104 ( 459 PWs) bands (ev): -5.7663 -5.7663 2.6762 2.6762 8.8473 8.8473 8.8558 8.8558 8.9058 8.9058 11.2814 11.2814 11.2955 11.2955 11.2985 11.2985 13.9177 13.9177 13.9202 13.9202 15.5053 15.5053 20.3986 20.3986 k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -5.7676 -5.7676 2.6789 2.6789 8.8586 8.8586 8.8586 8.8586 8.9121 8.9121 11.2846 11.2846 11.2846 11.2846 11.2846 11.2846 13.9197 13.9197 13.9197 13.9197 15.4992 15.4992 20.4034 20.4034 k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -5.7676 -5.7676 2.6789 2.6789 8.8586 8.8586 8.8586 8.8586 8.9121 8.9121 11.2846 11.2846 11.2846 11.2846 11.2846 11.2846 13.9197 13.9197 13.9197 13.9197 15.4992 15.4992 20.4034 20.4034 k = 0.0102 0.0059 0.0042 ( 459 PWs) bands (ev): -5.7664 -5.7664 2.6763 2.6763 8.8465 8.8465 8.8570 8.8570 8.9061 8.9061 11.2858 11.2858 11.2863 11.2863 11.3025 11.3025 13.9188 13.9188 13.9191 13.9191 15.5051 15.5051 20.3964 20.3964 k = 0.0204 0.0118 0.0083 ( 459 PWs) bands (ev): -5.7628 -5.7628 2.6683 2.6683 8.8053 8.8053 8.8521 8.8521 8.8943 8.8943 11.2896 11.2896 11.2915 11.2915 11.3548 11.3548 13.9163 13.9163 13.9175 13.9175 15.5226 15.5226 20.3755 20.3755 k = 0.0306 0.0177 0.0125 ( 459 PWs) bands (ev): -5.7568 -5.7568 2.6550 2.6550 8.7343 8.7343 8.8441 8.8441 8.8818 8.8818 11.2955 11.2955 11.2999 11.2999 11.4375 11.4375 13.9125 13.9125 13.9150 13.9150 15.5519 15.5519 20.3416 20.3416 k = 0.0408 0.0236 0.0167 ( 459 PWs) bands (ev): -5.7485 -5.7485 2.6363 2.6363 8.6396 8.6396 8.8331 8.8331 8.8677 8.8677 11.3033 11.3033 11.3109 11.3109 11.5451 11.5451 13.9077 13.9077 13.9122 13.9122 15.5930 15.5930 20.2960 20.2960 k = 0.0510 0.0295 0.0208 ( 468 PWs) bands (ev): -5.7380 -5.7380 2.6122 2.6122 8.5276 8.5276 8.8194 8.8194 8.8513 8.8513 11.3109 11.3109 11.3228 11.3228 11.6710 11.6710 13.9023 13.9023 13.9093 13.9093 15.6452 15.6452 20.2353 20.2353 k = 0.0612 0.0353 0.0250 ( 468 PWs) bands (ev): -5.7249 -5.7249 2.5830 2.5830 8.4033 8.4033 8.8031 8.8031 8.8324 8.8324 11.3206 11.3206 11.3374 11.3374 11.8129 11.8129 13.8978 13.8978 13.9078 13.9078 15.7100 15.7100 20.1711 20.1711 k = 0.0714 0.0412 0.0292 ( 474 PWs) bands (ev): -5.7097 -5.7097 2.5481 2.5481 8.2703 8.2703 8.7845 8.7845 8.8111 8.8111 11.3287 11.3287 11.3512 11.3512 11.9649 11.9649 13.8945 13.8945 13.9079 13.9079 15.7862 15.7862 20.1000 20.1000 k = 0.0816 0.0471 0.0333 ( 471 PWs) bands (ev): -5.6916 -5.6916 2.5083 2.5083 8.1327 8.1327 8.7641 8.7641 8.7879 8.7879 11.3385 11.3385 11.3672 11.3672 12.1279 12.1279 13.8940 13.8940 13.9111 13.9111 15.8799 15.8799 20.0264 20.0264 k = 0.0918 0.0530 0.0375 ( 471 PWs) bands (ev): -5.6715 -5.6715 2.4632 2.4632 7.9924 7.9924 8.7420 8.7420 8.7628 8.7628 11.3453 11.3453 11.3808 11.3808 12.2930 12.2930 13.8970 13.8970 13.9182 13.9182 15.9807 15.9807 19.9467 19.9467 k = 0.1020 0.0589 0.0417 ( 471 PWs) bands (ev): -5.6490 -5.6490 2.4128 2.4128 7.8511 7.8511 8.7185 8.7185 8.7363 8.7363 11.3495 11.3495 11.3921 11.3921 12.4612 12.4612 13.9046 13.9046 13.9301 13.9301 16.0933 16.0933 19.8648 19.8648 k = 0.1122 0.0648 0.0458 ( 471 PWs) bands (ev): -5.6242 -5.6242 2.3573 2.3573 7.7103 7.7103 8.6939 8.6939 8.7087 8.7087 11.3503 11.3503 11.4002 11.4002 12.6309 12.6309 13.9181 13.9181 13.9478 13.9478 16.2175 16.2175 19.7822 19.7822 k = 0.1224 0.0707 0.0500 ( 471 PWs) bands (ev): -5.5971 -5.5971 2.2966 2.2966 7.5711 7.5711 8.6684 8.6684 8.6799 8.6799 11.3478 11.3478 11.4051 11.4051 12.8018 12.8018 13.9391 13.9391 13.9731 13.9731 16.3544 16.3544 19.6874 19.6874 k = 0.1327 0.0766 0.0542 ( 471 PWs) bands (ev): -5.5678 -5.5678 2.2310 2.2310 7.4344 7.4344 8.6426 8.6426 8.6508 8.6508 11.3398 11.3398 11.4045 11.4045 12.9714 12.9714 13.9672 13.9672 14.0051 14.0051 16.4997 16.4997 19.6074 19.6074 k = 0.1429 0.0825 0.0583 ( 471 PWs) bands (ev): -5.5362 -5.5362 2.1605 2.1605 7.3008 7.3008 8.6164 8.6164 8.6215 8.6215 11.3268 11.3268 11.3986 11.3986 13.1399 13.1399 14.0036 14.0036 14.0452 14.0452 16.6545 16.6545 19.5305 19.5305 k = 0.1531 0.0884 0.0625 ( 471 PWs) bands (ev): -5.5023 -5.5023 2.0852 2.0852 7.1710 7.1710 8.5902 8.5902 8.5920 8.5920 11.3086 11.3086 11.3871 11.3871 13.3066 13.3066 14.0489 14.0489 14.0938 14.0938 16.8174 16.8174 19.4584 19.4584 k = 0.1633 0.0943 0.0667 ( 471 PWs) bands (ev): -5.4663 -5.4663 2.0054 2.0054 7.0451 7.0451 8.5627 8.5627 8.5643 8.5643 11.2851 11.2851 11.3699 11.3699 13.4714 13.4714 14.1035 14.1035 14.1510 14.1510 16.9867 16.9867 19.3930 19.3930 k = 0.1735 0.1002 0.0708 ( 471 PWs) bands (ev): -5.4282 -5.4282 1.9211 1.9211 6.9237 6.9237 8.5338 8.5338 8.5386 8.5386 11.2564 11.2564 11.3471 11.3471 13.6339 13.6339 14.1674 14.1674 14.2169 14.2169 17.1598 17.1598 19.3369 19.3369 k = 0.1837 0.1060 0.0750 ( 471 PWs) bands (ev): -5.3879 -5.3879 1.8326 1.8326 6.8069 6.8069 8.5054 8.5054 8.5135 8.5135 11.2228 11.2228 11.3189 11.3189 13.7943 13.7943 14.2406 14.2406 14.2915 14.2915 17.3330 17.3330 19.2937 19.2937 k = 0.1939 0.1119 0.0792 ( 471 PWs) bands (ev): -5.3456 -5.3456 1.7402 1.7402 6.6949 6.6949 8.4777 8.4777 8.4891 8.4891 11.1846 11.1846 11.2856 11.2856 13.9524 13.9524 14.3228 14.3228 14.3744 14.3744 17.5011 17.5011 19.2681 19.2681 k = 0.2041 0.1178 0.0833 ( 483 PWs) bands (ev): -5.3014 -5.3014 1.6433 1.6433 6.5878 6.5878 8.4501 8.4501 8.4648 8.4648 11.1406 11.1406 11.2461 11.2461 14.1068 14.1068 14.4134 14.4134 14.4650 14.4650 17.6574 17.6574 19.2651 19.2651 k = 0.2143 0.1237 0.0875 ( 483 PWs) bands (ev): -5.2550 -5.2550 1.5438 1.5438 6.4856 6.4856 8.4240 8.4240 8.4421 8.4421 11.0946 11.0946 11.2042 11.2042 14.2606 14.2606 14.5127 14.5127 14.5638 14.5638 17.7934 17.7934 19.2964 19.2964 k = 0.2245 0.1296 0.0916 ( 477 PWs) bands (ev): -5.2065 -5.2065 1.4414 1.4414 6.3886 6.3886 8.3995 8.3995 8.4208 8.4208 11.0462 11.0462 11.1594 11.1594 14.4205 14.4205 14.6209 14.6209 14.6704 14.6704 17.9023 17.9023 19.3679 19.3679 k = 0.2347 0.1355 0.0958 ( 477 PWs) bands (ev): -5.1563 -5.1563 1.3360 1.3360 6.2962 6.2962 8.3756 8.3756 8.4001 8.4001 10.9945 10.9945 11.1112 11.1112 14.5703 14.5703 14.7358 14.7358 14.7834 14.7834 17.9770 17.9770 19.4835 19.4835 k = 0.2449 0.1414 0.1000 ( 477 PWs) bands (ev): -5.1045 -5.1045 1.2282 1.2282 6.2086 6.2086 8.3528 8.3528 8.3807 8.3807 10.9407 10.9407 11.0606 11.0606 14.7181 14.7181 14.8577 14.8577 14.9030 14.9030 18.0206 18.0206 19.6415 19.6415 k = 0.2551 0.1473 0.1041 ( 477 PWs) bands (ev): -5.0509 -5.0509 1.1184 1.1184 6.1257 6.1257 8.3312 8.3312 8.3624 8.3624 10.8854 10.8854 11.0083 11.0083 14.8642 14.8642 14.9858 14.9858 15.0287 15.0287 18.0391 18.0391 19.8356 19.8356 k = 0.2653 0.1532 0.1083 ( 477 PWs) bands (ev): -4.9957 -4.9957 1.0068 1.0068 6.0475 6.0475 8.3109 8.3109 8.3453 8.3453 10.8289 10.8289 10.9547 10.9547 15.0088 15.0088 15.1192 15.1192 15.1600 15.1600 18.0399 18.0399 20.0579 20.0579 k = 0.2755 0.1591 0.1125 ( 477 PWs) bands (ev): -4.9390 -4.9390 0.8941 0.8941 5.9738 5.9738 8.2918 8.2918 8.3295 8.3295 10.7718 10.7718 10.9003 10.9003 15.1520 15.1520 15.2572 15.2572 15.2967 15.2967 18.0296 18.0296 20.3018 20.3018 k = 0.2857 0.1650 0.1166 ( 471 PWs) bands (ev): -4.8810 -4.8810 0.7806 0.7806 5.9055 5.9055 8.2740 8.2740 8.3150 8.3150 10.7148 10.7148 10.8461 10.8461 15.3014 15.3014 15.4025 15.4025 15.4407 15.4407 18.0194 18.0194 20.5639 20.5639 k = 0.2959 0.1708 0.1208 ( 471 PWs) bands (ev): -4.8218 -4.8218 0.6664 0.6664 5.8404 5.8404 8.2575 8.2575 8.3017 8.3017 10.6576 10.6576 10.7914 10.7914 15.4408 15.4408 15.5483 15.5483 15.5869 15.5869 18.0010 18.0010 20.8368 20.8368 k = 0.3061 0.1767 0.1250 ( 468 PWs) bands (ev): -4.7606 -4.7606 0.5523 0.5523 5.7798 5.7798 8.2422 8.2422 8.2897 8.2897 10.6008 10.6008 10.7372 10.7372 15.5784 15.5784 15.6980 15.6980 15.7373 15.7373 17.9836 17.9836 21.1395 21.1395 k = 0.3163 0.1826 0.1291 ( 468 PWs) bands (ev): -4.6994 -4.6994 0.4385 0.4385 5.7228 5.7228 8.2282 8.2282 8.2790 8.2790 10.5448 10.5448 10.6838 10.6838 15.7099 15.7099 15.8516 15.8516 15.8915 15.8915 17.9685 17.9685 21.4289 21.4289 k = 0.3265 0.1885 0.1333 ( 468 PWs) bands (ev): -4.6376 -4.6376 0.3256 0.3256 5.6697 5.6697 8.2154 8.2154 8.2695 8.2695 10.4899 10.4899 10.6315 10.6315 15.8356 15.8356 16.0092 16.0092 16.0491 16.0491 17.9581 17.9581 21.7229 21.7229 k = 0.3367 0.1944 0.1375 ( 468 PWs) bands (ev): -4.5752 -4.5752 0.2139 0.2139 5.6202 5.6202 8.2038 8.2038 8.2611 8.2611 10.4365 10.4365 10.5805 10.5805 15.9545 15.9545 16.1703 16.1703 16.2098 16.2098 17.9538 17.9538 22.0190 22.0190 k = 0.3469 0.2003 0.1416 ( 468 PWs) bands (ev): -4.5127 -4.5127 0.1041 0.1041 5.5744 5.5744 8.1934 8.1934 8.2539 8.2539 10.3847 10.3847 10.5313 10.5313 16.0653 16.0653 16.3346 16.3346 16.3730 16.3730 17.9572 17.9572 22.3141 22.3141 k = 0.3571 0.2062 0.1458 ( 468 PWs) bands (ev): -4.4504 -4.4504 -0.0035 -0.0035 5.5320 5.5320 8.1840 8.1840 8.2477 8.2477 10.3349 10.3349 10.4840 10.4840 16.1670 16.1670 16.5015 16.5015 16.5384 16.5384 17.9693 17.9693 22.6039 22.6039 k = 0.3673 0.2121 0.1500 ( 465 PWs) bands (ev): -4.3885 -4.3885 -0.1087 -0.1087 5.4921 5.4921 8.1760 8.1760 8.2429 8.2429 10.2874 10.2874 10.4390 10.4390 16.2665 16.2665 16.6771 16.6771 16.7121 16.7121 18.0071 18.0071 22.8721 22.8721 k = 0.3776 0.2180 0.1541 ( 468 PWs) bands (ev): -4.3277 -4.3277 -0.2101 -0.2101 5.4557 5.4557 8.1685 8.1685 8.2383 8.2383 10.2422 10.2422 10.3962 10.3962 16.3458 16.3458 16.8473 16.8473 16.8801 16.8801 18.0385 18.0385 23.0286 23.0286 k = 0.3878 0.2239 0.1583 ( 468 PWs) bands (ev): -4.2680 -4.2680 -0.3074 -0.3074 5.4232 5.4232 8.1621 8.1621 8.2349 8.2349 10.1997 10.1997 10.3561 10.3561 16.4147 16.4147 17.0180 17.0180 17.0483 17.0483 18.0809 18.0809 22.8124 22.8124 k = 0.3980 0.2298 0.1625 ( 467 PWs) bands (ev): -4.2098 -4.2098 -0.4001 -0.4001 5.3940 5.3940 8.1566 8.1566 8.2322 8.2322 10.1601 10.1601 10.3188 10.3188 16.4738 16.4738 17.1883 17.1883 17.2158 17.2158 18.1323 18.1323 22.5946 22.5946 k = 0.4082 0.2357 0.1666 ( 467 PWs) bands (ev): -4.1542 -4.1542 -0.4875 -0.4875 5.3676 5.3676 8.1520 8.1520 8.2302 8.2302 10.1235 10.1235 10.2844 10.2844 16.5213 16.5213 17.3570 17.3570 17.3813 17.3813 18.1907 18.1907 22.3809 22.3809 k = 0.4184 0.2415 0.1708 ( 470 PWs) bands (ev): -4.1018 -4.1018 -0.5688 -0.5688 5.3442 5.3442 8.1477 8.1477 8.2285 8.2285 10.0901 10.0901 10.2530 10.2530 16.5593 16.5593 17.5224 17.5224 17.5432 17.5432 18.2542 18.2542 22.1735 22.1735 k = 0.4286 0.2474 0.1750 ( 470 PWs) bands (ev): -4.0529 -4.0529 -0.6433 -0.6433 5.3237 5.3237 8.1444 8.1444 8.2275 8.2275 10.0602 10.0602 10.2251 10.2251 16.5892 16.5892 17.6831 17.6831 17.7000 17.7000 18.3200 18.3200 21.9753 21.9753 k = 0.4388 0.2533 0.1791 ( 470 PWs) bands (ev): -4.0085 -4.0085 -0.7102 -0.7102 5.3060 5.3060 8.1417 8.1417 8.2269 8.2269 10.0339 10.0339 10.2006 10.2006 16.6122 16.6122 17.8364 17.8364 17.8491 17.8491 18.3854 18.3854 21.7891 21.7891 k = 0.4490 0.2592 0.1833 ( 470 PWs) bands (ev): -3.9692 -3.9692 -0.7686 -0.7686 5.2911 5.2911 8.1396 8.1396 8.2265 8.2265 10.0115 10.0115 10.1797 10.1797 16.6295 16.6295 17.9792 17.9792 17.9874 17.9874 18.4473 18.4473 21.6182 21.6182 k = 0.4592 0.2651 0.1875 ( 464 PWs) bands (ev): -3.9358 -3.9358 -0.8177 -0.8177 5.2791 5.2791 8.1394 8.1394 8.2279 8.2279 9.9933 9.9933 10.1628 10.1628 16.6443 16.6443 18.1088 18.1088 18.1123 18.1123 18.5056 18.5056 21.4695 21.4695 k = 0.4694 0.2710 0.1916 ( 464 PWs) bands (ev): -3.9089 -3.9089 -0.8568 -0.8568 5.2697 5.2697 8.1381 8.1381 8.2278 8.2278 9.9787 9.9787 10.1493 10.1493 16.6533 16.6533 18.2166 18.2166 18.2177 18.2177 18.5518 18.5518 21.3425 21.3425 k = 0.4796 0.2769 0.1958 ( 464 PWs) bands (ev): -3.8893 -3.8893 -0.8853 -0.8853 5.2630 5.2630 8.1373 8.1373 8.2279 8.2279 9.9682 9.9682 10.1395 10.1395 16.6593 16.6593 18.2965 18.2965 18.3017 18.3017 18.5865 18.5865 21.2458 21.2458 k = 0.4898 0.2828 0.2000 ( 464 PWs) bands (ev): -3.8773 -3.8773 -0.9026 -0.9026 5.2590 5.2590 8.1368 8.1368 8.2279 8.2279 9.9619 9.9619 10.1337 10.1337 16.6627 16.6627 18.3469 18.3469 18.3550 18.3550 18.6080 18.6080 21.1849 21.1849 k = 0.5000 0.2887 0.2041 ( 464 PWs) bands (ev): -3.8732 -3.8732 -0.9084 -0.9084 5.2577 5.2577 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6153 18.6153 21.1641 21.1641 k = 0.5000 0.2887 0.2041 ( 464 PWs) bands (ev): -3.8732 -3.8732 -0.9084 -0.9084 5.2577 5.2577 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6153 18.6153 21.1641 21.1641 k = 0.5036 0.2784 0.2100 ( 464 PWs) bands (ev): -3.8721 -3.8721 -0.9086 -0.9086 5.2513 5.2513 8.1328 8.1328 8.2245 8.2245 9.9675 9.9675 10.1394 10.1394 16.6696 16.6696 18.2577 18.2577 18.3648 18.3648 18.7246 18.7246 21.1626 21.1626 k = 0.5071 0.2681 0.2158 ( 464 PWs) bands (ev): -3.8686 -3.8686 -0.9092 -0.9092 5.2324 5.2324 8.1192 8.1192 8.2168 8.2168 9.9899 9.9899 10.1629 10.1629 16.6864 16.6864 18.0754 18.0754 18.3527 18.3527 18.9023 18.9023 21.1532 21.1532 k = 0.5107 0.2577 0.2216 ( 464 PWs) bands (ev): -3.8627 -3.8627 -0.9102 -0.9102 5.2015 5.2015 8.0915 8.0915 8.2101 8.2101 10.0249 10.0249 10.2029 10.2029 16.7132 16.7132 17.8849 17.8849 18.3331 18.3331 19.0849 19.0849 21.1294 21.1294 k = 0.5143 0.2474 0.2275 ( 464 PWs) bands (ev): -3.8546 -3.8546 -0.9118 -0.9118 5.1595 5.1595 8.0485 8.0485 8.2068 8.2068 10.0700 10.0700 10.2598 10.2598 16.7470 16.7470 17.6971 17.6971 18.3065 18.3065 19.2623 19.2623 21.0947 21.0947 k = 0.5179 0.2371 0.2333 ( 462 PWs) bands (ev): -3.8441 -3.8441 -0.9136 -0.9136 5.1077 5.1077 7.9922 7.9922 8.2064 8.2064 10.1243 10.1243 10.3331 10.3331 16.7807 16.7807 17.5186 17.5186 18.2733 18.2733 19.4304 19.4304 21.0593 21.0593 k = 0.5214 0.2268 0.2391 ( 463 PWs) bands (ev): -3.8313 -3.8313 -0.9163 -0.9163 5.0469 5.0469 7.9273 7.9273 8.2043 8.2043 10.1862 10.1862 10.4208 10.4208 16.7984 16.7984 17.3690 17.3690 18.2344 18.2344 19.5793 19.5793 21.0323 21.0323 k = 0.5250 0.2165 0.2449 ( 459 PWs) bands (ev): -3.8162 -3.8162 -0.9195 -0.9195 4.9789 4.9789 7.8564 7.8564 8.2013 8.2013 10.2564 10.2564 10.5222 10.5222 16.7659 16.7659 17.2847 17.2847 18.1923 18.1923 19.7035 19.7035 21.0274 21.0274 k = 0.5286 0.2062 0.2508 ( 459 PWs) bands (ev): -3.7989 -3.7989 -0.9237 -0.9237 4.9047 4.9047 7.7806 7.7806 8.1948 8.1948 10.3346 10.3346 10.6332 10.6332 16.6600 16.6600 17.2863 17.2863 18.1451 18.1451 19.7944 19.7944 21.0517 21.0517 k = 0.5321 0.1959 0.2566 ( 459 PWs) bands (ev): -3.7792 -3.7792 -0.9289 -0.9289 4.8257 4.8257 7.7017 7.7017 8.1846 8.1846 10.4208 10.4208 10.7530 10.7530 16.5052 16.5052 17.3493 17.3493 18.0949 18.0949 19.8478 19.8478 21.1127 21.1127 k = 0.5357 0.1856 0.2624 ( 457 PWs) bands (ev): -3.7573 -3.7573 -0.9352 -0.9352 4.7432 4.7432 7.6214 7.6214 8.1704 8.1704 10.5149 10.5149 10.8801 10.8801 16.3297 16.3297 17.4453 17.4453 18.0427 18.0427 19.8657 19.8657 21.2101 21.2101 k = 0.5393 0.1753 0.2683 ( 457 PWs) bands (ev): -3.7331 -3.7331 -0.9427 -0.9427 4.6583 4.6583 7.5397 7.5397 8.1523 8.1523 10.6156 10.6156 11.0134 11.0134 16.1464 16.1464 17.5604 17.5604 17.9889 17.9889 19.8558 19.8558 21.3371 21.3371 k = 0.5429 0.1650 0.2741 ( 457 PWs) bands (ev): -3.7067 -3.7067 -0.9515 -0.9515 4.5720 4.5720 7.4577 7.4577 8.1304 8.1304 10.7223 10.7223 11.1520 11.1520 15.9611 15.9611 17.6876 17.6876 17.9348 17.9348 19.8276 19.8276 21.4858 21.4858 k = 0.5464 0.1546 0.2799 ( 455 PWs) bands (ev): -3.6783 -3.6783 -0.9619 -0.9619 4.4852 4.4852 7.3767 7.3767 8.1055 8.1055 10.8339 10.8339 11.2956 11.2956 15.7757 15.7757 17.8150 17.8150 17.8888 17.8888 19.7917 19.7917 21.6436 21.6436 k = 0.5500 0.1443 0.2858 ( 453 PWs) bands (ev): -3.6475 -3.6475 -0.9741 -0.9741 4.3994 4.3994 7.2958 7.2958 8.0781 8.0781 10.9496 10.9496 11.4428 11.4428 15.5940 15.5940 17.8169 17.8169 17.9767 17.9767 19.7524 19.7524 21.8175 21.8175 k = 0.5536 0.1340 0.2916 ( 455 PWs) bands (ev): -3.6148 -3.6148 -0.9884 -0.9884 4.3147 4.3147 7.2157 7.2157 8.0469 8.0469 11.0665 11.0665 11.5936 11.5936 15.4157 15.4157 17.7644 17.7644 18.1157 18.1157 19.7143 19.7143 21.9937 21.9937 k = 0.5571 0.1237 0.2974 ( 453 PWs) bands (ev): -3.5797 -3.5797 -1.0047 -1.0047 4.2324 4.2324 7.1377 7.1377 8.0140 8.0140 11.1853 11.1853 11.7478 11.7478 15.2436 15.2436 17.7114 17.7114 18.2579 18.2579 19.6899 19.6899 22.1779 22.1779 k = 0.5607 0.1134 0.3033 ( 455 PWs) bands (ev): -3.5425 -3.5425 -1.0233 -1.0233 4.1529 4.1529 7.0606 7.0606 7.9788 7.9788 11.3012 11.3012 11.9034 11.9034 15.0783 15.0783 17.6574 17.6574 18.3881 18.3881 19.6827 19.6827 22.3584 22.3584 k = 0.5643 0.1031 0.3091 ( 457 PWs) bands (ev): -3.5036 -3.5036 -1.0445 -1.0445 4.0767 4.0767 6.9853 6.9853 7.9423 7.9423 11.4130 11.4130 12.0621 12.0621 14.9155 14.9155 17.6073 17.6073 18.5011 18.5011 19.7027 19.7027 22.5299 22.5299 k = 0.5679 0.0928 0.3149 ( 457 PWs) bands (ev): -3.4623 -3.4623 -1.0683 -1.0683 4.0048 4.0048 6.9119 6.9119 7.9054 7.9054 11.5204 11.5204 12.2226 12.2226 14.7698 14.7698 17.5594 17.5594 18.5878 18.5878 19.7606 19.7606 22.6717 22.6717 k = 0.5714 0.0825 0.3208 ( 461 PWs) bands (ev): -3.4193 -3.4193 -1.0949 -1.0949 3.9375 3.9375 6.8403 6.8403 7.8680 7.8680 11.6177 11.6177 12.3841 12.3841 14.6369 14.6369 17.5136 17.5136 18.6436 18.6436 19.8589 19.8589 22.7776 22.7776 k = 0.5750 0.0722 0.3266 ( 461 PWs) bands (ev): -3.3743 -3.3743 -1.1244 -1.1244 3.8753 3.8753 6.7710 6.7710 7.8308 7.8308 11.7043 11.7043 12.5470 12.5470 14.5204 14.5204 17.4717 17.4717 18.6709 18.6709 19.9966 19.9966 22.8774 22.8774 k = 0.5786 0.0619 0.3324 ( 458 PWs) bands (ev): -3.3271 -3.3271 -1.1566 -1.1566 3.8187 3.8187 6.7041 6.7041 7.7940 7.7940 11.7756 11.7756 12.7106 12.7106 14.4233 14.4233 17.4334 17.4334 18.6770 18.6770 20.1719 20.1719 22.9712 22.9712 k = 0.5821 0.0515 0.3383 ( 458 PWs) bands (ev): -3.2787 -3.2787 -1.1921 -1.1921 3.7678 3.7678 6.6393 6.6393 7.7577 7.7577 11.8270 11.8270 12.8744 12.8744 14.3483 14.3483 17.3992 17.3992 18.6673 18.6673 20.3671 20.3671 23.0574 23.0574 k = 0.5857 0.0412 0.3441 ( 458 PWs) bands (ev): -3.2287 -3.2287 -1.2306 -1.2306 3.7231 3.7231 6.5769 6.5769 7.7223 7.7223 11.8556 11.8556 13.0378 13.0378 14.2984 14.2984 17.3695 17.3695 18.6491 18.6491 20.5808 20.5808 23.1352 23.1352 k = 0.5893 0.0309 0.3499 ( 456 PWs) bands (ev): -3.1771 -3.1771 -1.2720 -1.2720 3.6847 3.6847 6.5170 6.5170 7.6882 7.6882 11.8601 11.8601 13.2012 13.2012 14.2755 14.2755 17.3451 17.3451 18.6310 18.6310 20.8094 20.8094 23.2051 23.2051 k = 0.5929 0.0206 0.3558 ( 455 PWs) bands (ev): -3.1241 -3.1241 -1.3161 -1.3161 3.6531 3.6531 6.4595 6.4595 7.6559 7.6559 11.8386 11.8386 13.3622 13.3622 14.2794 14.2794 17.3261 17.3261 18.6081 18.6081 21.0471 21.0471 23.2609 23.2609 k = 0.5964 0.0103 0.3616 ( 455 PWs) bands (ev): -3.0707 -3.0707 -1.3627 -1.3627 3.6278 3.6278 6.4044 6.4044 7.6246 7.6246 11.7927 11.7927 13.5209 13.5209 14.3078 14.3078 17.3136 17.3136 18.5867 18.5867 21.2919 21.2919 23.3032 23.3032 k = 0.6000 0.0000 0.3674 ( 455 PWs) bands (ev): -3.0167 -3.0167 -1.4113 -1.4113 3.6093 3.6093 6.3519 6.3519 7.5951 7.5951 11.7254 11.7254 13.6766 13.6766 14.3576 14.3576 17.3081 17.3081 18.5687 18.5687 21.5414 21.5414 23.3302 23.3302 k = 0.6036-0.0103 0.3733 ( 455 PWs) bands (ev): -2.9625 -2.9625 -1.4616 -1.4616 3.5974 3.5974 6.3020 6.3020 7.5675 7.5675 11.6403 11.6403 13.8283 13.8283 14.4244 14.4244 17.3104 17.3104 18.5554 18.5554 21.7926 21.7926 23.3402 23.3402 k = 0.6071-0.0206 0.3791 ( 459 PWs) bands (ev): -2.9089 -2.9089 -1.5130 -1.5130 3.5921 3.5921 6.2547 6.2547 7.5420 7.5420 11.5400 11.5400 13.9725 13.9725 14.5032 14.5032 17.3211 17.3211 18.5474 18.5474 22.0417 22.0417 23.3257 23.3257 k = 0.6107-0.0309 0.3849 ( 457 PWs) bands (ev): -2.8563 -2.8563 -1.5639 -1.5639 3.5936 3.5936 6.2099 6.2099 7.5192 7.5192 11.4304 11.4304 14.1142 14.1142 14.5957 14.5957 17.3427 17.3427 18.5469 18.5469 22.2920 22.2920 23.2981 23.2981 k = 0.6143-0.0412 0.3908 ( 459 PWs) bands (ev): -2.8064 -2.8064 -1.6142 -1.6142 3.6009 3.6009 6.1678 6.1678 7.4976 7.4976 11.3107 11.3107 14.2480 14.2480 14.6887 14.6887 17.3734 17.3734 18.5541 18.5541 22.5195 22.5195 23.2482 23.2482 k = 0.6179-0.0515 0.3966 ( 460 PWs) bands (ev): -2.7602 -2.7602 -1.6610 -1.6610 3.6150 3.6150 6.1284 6.1284 7.4789 7.4789 11.1860 11.1860 14.3743 14.3743 14.7815 14.7815 17.4152 17.4152 18.5699 18.5699 22.7189 22.7189 23.1814 23.1814 k = 0.6214-0.0619 0.4024 ( 460 PWs) bands (ev): -2.7197 -2.7197 -1.7027 -1.7027 3.6353 3.6353 6.0916 6.0916 7.4631 7.4631 11.0572 11.0572 14.4920 14.4920 14.8753 14.8753 17.4687 17.4687 18.5948 18.5948 22.8784 22.8784 23.0965 23.0965 k = 0.6250-0.0722 0.4082 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.6250-0.0722 0.4082 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.6188-0.0686 0.4185 ( 458 PWs) bands (ev): -2.6857 -2.6857 -1.7376 -1.7376 3.6629 3.6629 6.0357 6.0357 7.4766 7.4766 10.9259 10.9259 14.5961 14.5961 14.9580 14.9580 17.5505 17.5505 18.6446 18.6446 22.9643 22.9643 22.9972 22.9972 k = 0.6125-0.0650 0.4287 ( 462 PWs) bands (ev): -2.6822 -2.6822 -1.7407 -1.7407 3.6667 3.6667 5.9738 5.9738 7.5499 7.5499 10.9234 10.9234 14.5669 14.5669 14.9134 14.9134 17.5867 17.5867 18.6729 18.6729 22.9323 22.9323 22.9902 22.9902 k = 0.6062-0.0613 0.4389 ( 462 PWs) bands (ev): -2.6759 -2.6759 -1.7455 -1.7455 3.6733 3.6733 5.8837 5.8837 7.6611 7.6611 10.9204 10.9204 14.5272 14.5272 14.8542 14.8542 17.6484 17.6484 18.7257 18.7257 22.8715 22.8715 22.9888 22.9888 k = 0.6000-0.0577 0.4491 ( 458 PWs) bands (ev): -2.6671 -2.6671 -1.7519 -1.7519 3.6826 3.6826 5.7749 5.7749 7.7994 7.7994 10.9170 10.9170 14.4766 14.4766 14.7774 14.7774 17.7300 17.7300 18.7982 18.7982 22.7951 22.7951 22.9881 22.9881 k = 0.5938-0.0541 0.4593 ( 460 PWs) bands (ev): -2.6557 -2.6557 -1.7607 -1.7607 3.6941 3.6941 5.6555 5.6555 7.9562 7.9562 10.9084 10.9084 14.4114 14.4114 14.6846 14.6846 17.8274 17.8274 18.8862 18.8862 22.6930 22.6930 22.9819 22.9819 k = 0.5875-0.0505 0.4695 ( 460 PWs) bands (ev): -2.6418 -2.6418 -1.7716 -1.7716 3.7085 3.7085 5.5309 5.5309 8.1263 8.1263 10.9009 10.9009 14.3365 14.3365 14.5809 14.5809 17.9376 17.9376 18.9881 18.9881 22.5800 22.5800 22.9681 22.9681 k = 0.5813-0.0469 0.4797 ( 460 PWs) bands (ev): -2.6255 -2.6255 -1.7847 -1.7847 3.7256 3.7256 5.4047 5.4047 8.3057 8.3057 10.8915 10.8915 14.2537 14.2537 14.4695 14.4695 18.0576 18.0576 19.1013 19.1013 22.4579 22.4579 22.9431 22.9431 k = 0.5750-0.0433 0.4899 ( 455 PWs) bands (ev): -2.6055 -2.6055 -1.7993 -1.7993 3.7466 3.7466 5.2799 5.2799 8.4923 8.4923 10.8813 10.8813 14.1661 14.1661 14.3543 14.3543 18.1860 18.1860 19.2232 19.2232 22.3325 22.3325 22.9064 22.9064 k = 0.5687-0.0397 0.5001 ( 460 PWs) bands (ev): -2.5843 -2.5843 -1.8174 -1.8174 3.7687 3.7687 5.1558 5.1558 8.6813 8.6813 10.8670 10.8670 14.0720 14.0720 14.2359 14.2359 18.3172 18.3172 19.3474 19.3474 22.2011 22.2011 22.8499 22.8499 k = 0.5625-0.0361 0.5103 ( 460 PWs) bands (ev): -2.5604 -2.5604 -1.8374 -1.8374 3.7935 3.7935 5.0368 5.0368 8.8737 8.8737 10.8499 10.8499 13.9745 13.9745 14.1200 14.1200 18.4526 18.4526 19.4766 19.4766 22.0715 22.0715 22.7819 22.7819 k = 0.5563-0.0325 0.5205 ( 460 PWs) bands (ev): -2.5340 -2.5340 -1.8599 -1.8599 3.8207 3.8207 4.9225 4.9225 9.0668 9.0668 10.8295 10.8295 13.8744 13.8745 14.0086 14.0086 18.5898 18.5898 19.6039 19.6039 21.9465 21.9465 22.7016 22.7016 k = 0.5500-0.0289 0.5307 ( 460 PWs) bands (ev): -2.5052 -2.5052 -1.8849 -1.8849 3.8505 3.8505 4.8134 4.8134 9.2587 9.2587 10.8054 10.8054 13.7728 13.7729 13.9042 13.9042 18.7275 18.7275 19.7244 19.7244 21.8303 21.8303 22.6118 22.6118 k = 0.5437-0.0253 0.5409 ( 462 PWs) bands (ev): -2.4739 -2.4739 -1.9129 -1.9129 3.8826 3.8826 4.7103 4.7103 9.4470 9.4470 10.7765 10.7765 13.6697 13.6697 13.8067 13.8067 18.8641 18.8641 19.8318 19.8318 21.7284 21.7284 22.5147 22.5147 k = 0.5375-0.0217 0.5511 ( 462 PWs) bands (ev): -2.4402 -2.4402 -1.9433 -1.9433 3.9172 3.9172 4.6135 4.6135 9.6303 9.6303 10.7437 10.7437 13.5724 13.5724 13.7202 13.7202 18.9999 18.9999 19.9191 19.9191 21.6475 21.6475 22.4131 22.4131 k = 0.5312-0.0180 0.5613 ( 458 PWs) bands (ev): -2.4038 -2.4038 -1.9763 -1.9763 3.9542 3.9542 4.5240 4.5240 9.8072 9.8072 10.7062 10.7062 13.4835 13.4835 13.6429 13.6429 19.1339 19.1339 19.9790 19.9790 21.5970 21.5970 22.3103 22.3103 k = 0.5250-0.0144 0.5715 ( 460 PWs) bands (ev): -2.3654 -2.3654 -2.0125 -2.0125 3.9934 3.9934 4.4409 4.4409 9.9706 9.9706 10.6624 10.6624 13.4050 13.4050 13.5730 13.5730 19.2644 19.2644 20.0001 20.0001 21.5778 21.5779 22.2044 22.2044 k = 0.5188-0.0108 0.5818 ( 462 PWs) bands (ev): -2.3245 -2.3245 -2.0515 -2.0515 4.0346 4.0346 4.3654 4.3654 10.1189 10.1189 10.6144 10.6144 13.3424 13.3424 13.5143 13.5143 19.3907 19.3907 19.9854 19.9854 21.5938 21.5938 22.1003 22.1003 k = 0.5125-0.0072 0.5920 ( 464 PWs) bands (ev): -2.2816 -2.2816 -2.0933 -2.0933 4.0775 4.0775 4.2977 4.2977 10.2473 10.2473 10.5611 10.5611 13.2986 13.2986 13.4669 13.4669 19.5084 19.5084 19.9346 19.9346 21.6396 21.6396 21.9999 21.9999 k = 0.5062-0.0036 0.6022 ( 464 PWs) bands (ev): -2.2365 -2.2365 -2.1376 -2.1376 4.1199 4.1199 4.2406 4.2406 10.3516 10.3516 10.5050 10.5050 13.2751 13.2751 13.4333 13.4333 19.6202 19.6202 19.8622 19.8622 21.7045 21.7045 21.9076 21.9076 k = 0.5000 0.0000 0.6124 ( 464 PWs) bands (ev): -2.1989 -2.1989 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4099 10.4099 10.4633 10.4633 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8518 21.8518 k = 0.5000 0.0000 0.6124 ( 464 PWs) bands (ev): -2.1989 -2.1989 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4099 10.4099 10.4633 10.4633 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8518 21.8518 k = 0.5000 0.0072 0.6022 ( 464 PWs) bands (ev): -2.2577 -2.2577 -2.1163 -2.1163 4.1027 4.1027 4.2577 4.2577 10.3384 10.3384 10.5327 10.5327 13.2593 13.2593 13.4329 13.4329 19.5731 19.5731 19.9011 19.9011 21.6753 21.6753 21.9456 21.9456 k = 0.5000 0.0144 0.5920 ( 464 PWs) bands (ev): -2.3268 -2.3268 -2.0475 -2.0475 4.0426 4.0426 4.3323 4.3323 10.2447 10.2447 10.6204 10.6204 13.2376 13.2376 13.4646 13.4646 19.3979 19.3979 20.0171 20.0171 21.5778 21.5778 22.0909 22.0909 k = 0.5000 0.0217 0.5818 ( 462 PWs) bands (ev): -2.3958 -2.3958 -1.9789 -1.9789 3.9856 3.9856 4.4136 4.4136 10.1503 10.1503 10.7055 10.7055 13.2150 13.2150 13.5045 13.5045 19.2117 19.2117 20.1139 20.1139 21.4907 21.4907 22.2516 22.2516 k = 0.5000 0.0289 0.5715 ( 460 PWs) bands (ev): -2.4646 -2.4646 -1.9109 -1.9109 3.9337 3.9337 4.4995 4.4995 10.0545 10.0545 10.7879 10.7879 13.1964 13.1964 13.5481 13.5481 19.0116 19.0116 20.1900 20.1900 21.4139 21.4139 22.4195 22.4195 k = 0.5000 0.0361 0.5613 ( 460 PWs) bands (ev): -2.5329 -2.5329 -1.8439 -1.8439 3.8871 3.8871 4.5895 4.5895 9.9591 9.9591 10.8618 10.8618 13.1853 13.1853 13.5897 13.5897 18.8071 18.8071 20.2436 20.2436 21.3454 21.3454 22.5771 22.5771 k = 0.5000 0.0433 0.5511 ( 458 PWs) bands (ev): -2.6005 -2.6005 -1.7780 -1.7780 3.8466 3.8466 4.6835 4.6835 9.8651 9.8651 10.9291 10.9291 13.1859 13.1859 13.6288 13.6288 18.6027 18.6027 20.2786 20.2786 21.2841 21.2841 22.6991 22.6991 k = 0.5000 0.0505 0.5409 ( 460 PWs) bands (ev): -2.6678 -2.6678 -1.7140 -1.7140 3.8112 3.8112 4.7811 4.7811 9.7717 9.7717 10.9849 10.9849 13.1963 13.1963 13.6619 13.6619 18.4015 18.4015 20.2956 20.2956 21.2271 21.2271 22.7414 22.7414 k = 0.5000 0.0577 0.5307 ( 462 PWs) bands (ev): -2.7339 -2.7339 -1.6515 -1.6515 3.7828 3.7828 4.8819 4.8819 9.6797 9.6797 11.0319 11.0319 13.2195 13.2195 13.6881 13.6881 18.2068 18.2068 20.2958 20.2958 21.1740 21.1740 22.6763 22.6764 k = 0.5000 0.0650 0.5205 ( 460 PWs) bands (ev): -2.7983 -2.7983 -1.5907 -1.5907 3.7609 3.7609 4.9865 4.9865 9.5896 9.5896 11.0693 11.0693 13.2561 13.2561 13.7054 13.7054 18.0244 18.0244 20.2882 20.2882 21.1252 21.1252 22.5342 22.5342 k = 0.5000 0.0722 0.5103 ( 460 PWs) bands (ev): -2.8616 -2.8616 -1.5321 -1.5321 3.7457 3.7457 5.0938 5.0938 9.5014 9.5014 11.0945 11.0945 13.3060 13.3060 13.7117 13.7117 17.8546 17.8546 20.2589 20.2589 21.0787 21.0787 22.3516 22.3516 k = 0.5000 0.0794 0.5001 ( 460 PWs) bands (ev): -2.9236 -2.9236 -1.4759 -1.4759 3.7373 3.7373 5.2040 5.2040 9.4152 9.4152 11.1088 11.1088 13.3676 13.3676 13.7064 13.7064 17.7015 17.7015 20.2144 20.2144 21.0347 21.0347 22.1554 22.1554 k = 0.5000 0.0866 0.4899 ( 462 PWs) bands (ev): -2.9851 -2.9851 -1.4221 -1.4221 3.7353 3.7353 5.3171 5.3171 9.3307 9.3307 11.1109 11.1109 13.4358 13.4358 13.6926 13.6926 17.5671 17.5671 20.1539 20.1539 20.9921 20.9921 21.9580 21.9580 k = 0.5000 0.0938 0.4797 ( 464 PWs) bands (ev): -3.0443 -3.0443 -1.3713 -1.3713 3.7408 3.7408 5.4323 5.4323 9.2483 9.2483 11.1054 11.1054 13.4903 13.4903 13.6823 13.6823 17.4477 17.4477 20.0734 20.0734 20.9524 20.9524 21.7686 21.7686 k = 0.5000 0.1010 0.4695 ( 464 PWs) bands (ev): -3.1018 -3.1018 -1.3232 -1.3232 3.7535 3.7535 5.5498 5.5498 9.1694 9.1694 11.0916 11.0916 13.4874 13.4874 13.7262 13.7262 17.3589 17.3589 19.9778 19.9778 20.9149 20.9149 21.5950 21.5950 k = 0.5000 0.1083 0.4593 ( 460 PWs) bands (ev): -3.1574 -3.1574 -1.2780 -1.2780 3.7733 3.7733 5.6696 5.6696 9.0943 9.0943 11.0711 11.0711 13.4250 13.4250 13.8213 13.8213 17.2934 17.2934 19.8657 19.8657 20.8804 20.8804 21.4403 21.4403 k = 0.5000 0.1155 0.4491 ( 462 PWs) bands (ev): -3.2116 -3.2116 -1.2364 -1.2364 3.8000 3.8000 5.7910 5.7910 9.0206 9.0206 11.0437 11.0437 13.3295 13.3295 13.9394 13.9394 17.2508 17.2508 19.7341 19.7341 20.8453 20.8453 21.3007 21.3007 k = 0.5000 0.1227 0.4389 ( 462 PWs) bands (ev): -3.2637 -3.2637 -1.1973 -1.1973 3.8337 3.8337 5.9139 5.9139 8.9496 8.9496 11.0114 11.0114 13.2117 13.2117 14.0711 14.0711 17.2302 17.2302 19.5868 19.5868 20.8147 20.8147 21.1785 21.1785 k = 0.5000 0.1299 0.4287 ( 462 PWs) bands (ev): -3.3140 -3.3140 -1.1614 -1.1614 3.8742 3.8742 6.0382 6.0382 8.8815 8.8815 10.9748 10.9748 13.0762 13.0762 14.2127 14.2127 17.2295 17.2295 19.4266 19.4266 20.7867 20.7867 21.0716 21.0716 k = 0.5000 0.1371 0.4185 ( 462 PWs) bands (ev): -3.3624 -3.3624 -1.1285 -1.1285 3.9212 3.9212 6.1636 6.1636 8.8164 8.8164 10.9347 10.9347 12.9262 12.9262 14.3621 14.3621 17.2465 17.2465 19.2568 19.2568 20.7613 20.7613 20.9779 20.9779 k = 0.5000 0.1443 0.4082 ( 470 PWs) bands (ev): -3.4091 -3.4091 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7630 12.7630 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 k = 0.5000 0.1516 0.3980 ( 458 PWs) bands (ev): -3.4526 -3.4526 -1.0716 -1.0716 4.0341 4.0341 6.4169 6.4169 8.6945 8.6945 10.8475 10.8475 12.5955 12.5955 14.6916 14.6916 17.3288 17.3288 18.8972 18.8972 20.7147 20.7147 20.8245 20.8245 k = 0.5000 0.1588 0.3878 ( 458 PWs) bands (ev): -3.4949 -3.4949 -1.0475 -1.0475 4.0987 4.0987 6.5438 6.5438 8.6385 8.6385 10.8000 10.8000 12.4180 12.4180 14.8593 14.8593 17.3844 17.3844 18.7167 18.7167 20.6898 20.6898 20.7644 20.7644 k = 0.5000 0.1660 0.3776 ( 458 PWs) bands (ev): -3.5351 -3.5351 -1.0260 -1.0260 4.1682 4.1682 6.6705 6.6705 8.5857 8.5857 10.7509 10.7509 12.2362 12.2362 15.0317 15.0317 17.4484 17.4484 18.5376 18.5376 20.6488 20.6488 20.7280 20.7280 k = 0.5000 0.1732 0.3674 ( 458 PWs) bands (ev): -3.5732 -3.5732 -1.0070 -1.0070 4.2422 4.2422 6.7968 6.7968 8.5362 8.5362 10.7004 10.7004 12.0520 12.0520 15.2082 15.2082 17.5184 17.5184 18.3619 18.3619 20.5916 20.5916 20.7140 20.7140 k = 0.5000 0.1804 0.3572 ( 458 PWs) bands (ev): -3.6091 -3.6091 -0.9904 -0.9904 4.3199 4.3199 6.9220 6.9220 8.4899 8.4899 10.6489 10.6489 11.8672 11.8672 15.3882 15.3882 17.5928 17.5928 18.1913 18.1913 20.5279 20.5279 20.7114 20.7114 k = 0.5000 0.1876 0.3470 ( 458 PWs) bands (ev): -3.6428 -3.6428 -0.9759 -0.9759 4.4007 4.4007 7.0459 7.0459 8.4470 8.4470 10.5964 10.5964 11.6836 11.6836 15.5712 15.5712 17.6693 17.6693 18.0277 18.0277 20.4603 20.4603 20.7163 20.7163 k = 0.5000 0.1949 0.3368 ( 458 PWs) bands (ev): -3.6742 -3.6742 -0.9634 -0.9634 4.4838 4.4838 7.1678 7.1678 8.4074 8.4074 10.5432 10.5432 11.5026 11.5026 15.7566 15.7566 17.7439 17.7439 17.8749 17.8749 20.3880 20.3880 20.7279 20.7279 k = 0.5000 0.2021 0.3266 ( 460 PWs) bands (ev): -3.7035 -3.7035 -0.9527 -0.9527 4.5682 4.5682 7.2870 7.2870 8.3703 8.3703 10.4895 10.4895 11.3253 11.3253 15.9434 15.9434 17.7132 17.7133 17.8344 17.8344 20.3087 20.3087 20.7458 20.7458 k = 0.5000 0.2093 0.3164 ( 458 PWs) bands (ev): -3.7302 -3.7302 -0.9435 -0.9435 4.6534 4.6534 7.4032 7.4032 8.3382 8.3382 10.4356 10.4356 11.1544 11.1544 16.1314 16.1314 17.5836 17.5836 17.9066 17.9066 20.2240 20.2240 20.7731 20.7731 k = 0.5000 0.2165 0.3062 ( 458 PWs) bands (ev): -3.7549 -3.7549 -0.9358 -0.9358 4.7377 4.7377 7.5154 7.5154 8.3091 8.3091 10.3814 10.3814 10.9907 10.9907 16.3161 16.3161 17.4632 17.4632 17.9792 17.9792 20.1275 20.1275 20.8044 20.8044 k = 0.5000 0.2237 0.2960 ( 458 PWs) bands (ev): -3.7772 -3.7772 -0.9294 -0.9294 4.8201 4.8201 7.6227 7.6227 8.2836 8.2836 10.3273 10.3273 10.8360 10.8360 16.4933 16.4933 17.3624 17.3624 18.0481 18.0481 20.0190 20.0190 20.8421 20.8421 k = 0.5000 0.2309 0.2858 ( 458 PWs) bands (ev): -3.7973 -3.7973 -0.9241 -0.9241 4.8994 4.8994 7.7241 7.7241 8.2618 8.2618 10.2736 10.2736 10.6920 10.6920 16.6508 16.6508 17.2940 17.2940 18.1122 18.1122 19.8970 19.8970 20.8855 20.8855 k = 0.5000 0.2382 0.2756 ( 458 PWs) bands (ev): -3.8150 -3.8150 -0.9198 -0.9198 4.9743 4.9743 7.8184 7.8184 8.2436 8.2436 10.2206 10.2206 10.5608 10.5608 16.7613 16.7613 17.2858 17.2858 18.1703 18.1703 19.7609 19.7609 20.9337 20.9337 k = 0.5000 0.2454 0.2654 ( 458 PWs) bands (ev): -3.8304 -3.8304 -0.9163 -0.9163 5.0433 5.0433 7.9040 7.9040 8.2292 8.2292 10.1684 10.1684 10.4445 10.4445 16.7983 16.7983 17.3647 17.3647 18.2218 18.2218 19.6110 19.6110 20.9851 20.9851 k = 0.5000 0.2526 0.2552 ( 462 PWs) bands (ev): -3.8435 -3.8435 -0.9138 -0.9138 5.1048 5.1048 7.9793 7.9793 8.2179 8.2179 10.1175 10.1175 10.3454 10.3454 16.7822 16.7822 17.5113 17.5113 18.2673 18.2673 19.4462 19.4462 21.0356 21.0356 k = 0.5000 0.2598 0.2449 ( 464 PWs) bands (ev): -3.8542 -3.8542 -0.9119 -0.9119 5.1576 5.1576 8.0423 8.0423 8.2114 8.2114 10.0689 10.0689 10.2651 10.2651 16.7484 16.7484 17.6903 17.6903 18.3030 18.3030 19.2721 19.2721 21.0854 21.0854 k = 0.5000 0.2670 0.2347 ( 464 PWs) bands (ev): -3.8625 -3.8625 -0.9103 -0.9103 5.2004 5.2004 8.0893 8.0893 8.2112 8.2112 10.0255 10.0255 10.2050 10.2050 16.7142 16.7142 17.8793 17.8793 18.3317 18.3317 19.0912 19.0912 21.1264 21.1264 k = 0.5000 0.2742 0.2245 ( 464 PWs) bands (ev): -3.8685 -3.8685 -0.9092 -0.9092 5.2319 5.2319 8.1187 8.1187 8.2167 8.2167 9.9905 9.9905 10.1636 10.1636 16.6869 16.6869 18.0715 18.0715 18.3523 18.3523 18.9062 18.9062 21.1527 21.1527 k = 0.5000 0.2815 0.2143 ( 464 PWs) bands (ev): -3.8720 -3.8720 -0.9086 -0.9086 5.2512 5.2512 8.1327 8.1327 8.2244 8.2244 9.9677 9.9677 10.1396 10.1396 16.6697 16.6697 18.2559 18.2559 18.3647 18.3647 18.7264 18.7264 21.1625 21.1625 k = 0.5000 0.2887 0.2041 ( 464 PWs) bands (ev): -3.8732 -3.8732 -0.9084 -0.9084 5.2577 5.2577 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6153 18.6153 21.1641 21.1641 k = 0.5000 0.2887 0.2041 ( 464 PWs) bands (ev): -3.8732 -3.8732 -0.9084 -0.9084 5.2577 5.2577 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6153 18.6153 21.1641 21.1641 k = 0.4964 0.2866 0.2158 ( 464 PWs) bands (ev): -3.8721 -3.8721 -0.9086 -0.9086 5.2513 5.2513 8.1328 8.1328 8.2245 8.2245 9.9675 9.9675 10.1394 10.1394 16.6696 16.6696 18.2577 18.2577 18.3648 18.3648 18.7246 18.7246 21.1626 21.1626 k = 0.4929 0.2846 0.2275 ( 464 PWs) bands (ev): -3.8686 -3.8686 -0.9092 -0.9092 5.2324 5.2324 8.1192 8.1192 8.2168 8.2168 9.9899 9.9899 10.1629 10.1629 16.6864 16.6864 18.0754 18.0754 18.3527 18.3527 18.9023 18.9023 21.1532 21.1532 k = 0.4893 0.2825 0.2391 ( 464 PWs) bands (ev): -3.8627 -3.8627 -0.9102 -0.9102 5.2015 5.2015 8.0915 8.0915 8.2101 8.2101 10.0249 10.0249 10.2029 10.2029 16.7132 16.7132 17.8849 17.8849 18.3331 18.3331 19.0849 19.0849 21.1294 21.1294 k = 0.4857 0.2804 0.2508 ( 464 PWs) bands (ev): -3.8546 -3.8546 -0.9118 -0.9118 5.1595 5.1595 8.0485 8.0485 8.2068 8.2068 10.0700 10.0700 10.2598 10.2598 16.7470 16.7470 17.6971 17.6971 18.3065 18.3065 19.2623 19.2623 21.0947 21.0947 k = 0.4821 0.2784 0.2624 ( 462 PWs) bands (ev): -3.8441 -3.8441 -0.9136 -0.9136 5.1077 5.1077 7.9922 7.9922 8.2064 8.2064 10.1243 10.1243 10.3331 10.3331 16.7807 16.7807 17.5186 17.5186 18.2733 18.2733 19.4304 19.4304 21.0593 21.0593 k = 0.4786 0.2763 0.2741 ( 463 PWs) bands (ev): -3.8313 -3.8313 -0.9163 -0.9163 5.0469 5.0469 7.9273 7.9273 8.2043 8.2043 10.1862 10.1862 10.4208 10.4208 16.7984 16.7984 17.3690 17.3690 18.2344 18.2344 19.5793 19.5793 21.0323 21.0323 k = 0.4750 0.2742 0.2858 ( 459 PWs) bands (ev): -3.8162 -3.8162 -0.9195 -0.9195 4.9789 4.9789 7.8564 7.8564 8.2013 8.2013 10.2564 10.2564 10.5222 10.5222 16.7659 16.7659 17.2847 17.2847 18.1923 18.1923 19.7035 19.7035 21.0274 21.0275 k = 0.4714 0.2722 0.2974 ( 459 PWs) bands (ev): -3.7989 -3.7989 -0.9237 -0.9237 4.9047 4.9047 7.7806 7.7806 8.1948 8.1948 10.3346 10.3346 10.6332 10.6332 16.6600 16.6600 17.2863 17.2863 18.1451 18.1451 19.7944 19.7944 21.0517 21.0517 k = 0.4679 0.2701 0.3091 ( 459 PWs) bands (ev): -3.7792 -3.7792 -0.9289 -0.9289 4.8257 4.8257 7.7017 7.7017 8.1846 8.1846 10.4208 10.4208 10.7530 10.7530 16.5052 16.5052 17.3493 17.3493 18.0949 18.0949 19.8478 19.8478 21.1127 21.1127 k = 0.4643 0.2681 0.3208 ( 457 PWs) bands (ev): -3.7573 -3.7573 -0.9352 -0.9352 4.7432 4.7432 7.6214 7.6214 8.1704 8.1704 10.5149 10.5149 10.8801 10.8801 16.3297 16.3297 17.4453 17.4453 18.0427 18.0427 19.8657 19.8657 21.2101 21.2101 k = 0.4607 0.2660 0.3324 ( 457 PWs) bands (ev): -3.7331 -3.7331 -0.9427 -0.9427 4.6583 4.6583 7.5397 7.5397 8.1523 8.1523 10.6156 10.6156 11.0134 11.0134 16.1464 16.1464 17.5604 17.5604 17.9889 17.9889 19.8558 19.8558 21.3371 21.3371 k = 0.4571 0.2639 0.3441 ( 457 PWs) bands (ev): -3.7067 -3.7067 -0.9515 -0.9515 4.5720 4.5720 7.4577 7.4577 8.1304 8.1304 10.7223 10.7223 11.1520 11.1520 15.9611 15.9611 17.6876 17.6876 17.9348 17.9348 19.8276 19.8276 21.4858 21.4858 k = 0.4536 0.2619 0.3558 ( 455 PWs) bands (ev): -3.6783 -3.6783 -0.9619 -0.9619 4.4852 4.4852 7.3767 7.3767 8.1055 8.1055 10.8339 10.8339 11.2956 11.2956 15.7757 15.7757 17.8150 17.8150 17.8888 17.8888 19.7917 19.7917 21.6436 21.6436 k = 0.4500 0.2598 0.3674 ( 453 PWs) bands (ev): -3.6475 -3.6475 -0.9741 -0.9741 4.3994 4.3994 7.2958 7.2958 8.0781 8.0781 10.9496 10.9496 11.4428 11.4428 15.5940 15.5940 17.8169 17.8169 17.9767 17.9767 19.7524 19.7524 21.8175 21.8175 k = 0.4464 0.2577 0.3791 ( 455 PWs) bands (ev): -3.6148 -3.6148 -0.9884 -0.9884 4.3147 4.3147 7.2157 7.2157 8.0469 8.0469 11.0665 11.0665 11.5936 11.5936 15.4157 15.4157 17.7644 17.7644 18.1157 18.1157 19.7143 19.7143 21.9937 21.9937 k = 0.4429 0.2557 0.3908 ( 453 PWs) bands (ev): -3.5797 -3.5797 -1.0047 -1.0047 4.2324 4.2324 7.1377 7.1377 8.0140 8.0140 11.1853 11.1853 11.7478 11.7478 15.2436 15.2436 17.7114 17.7114 18.2579 18.2579 19.6899 19.6899 22.1779 22.1779 k = 0.4393 0.2536 0.4024 ( 455 PWs) bands (ev): -3.5425 -3.5425 -1.0233 -1.0233 4.1529 4.1529 7.0606 7.0606 7.9788 7.9788 11.3012 11.3012 11.9034 11.9034 15.0783 15.0783 17.6574 17.6574 18.3881 18.3881 19.6827 19.6827 22.3584 22.3584 k = 0.4357 0.2516 0.4141 ( 457 PWs) bands (ev): -3.5036 -3.5036 -1.0445 -1.0445 4.0767 4.0767 6.9853 6.9853 7.9423 7.9423 11.4130 11.4130 12.0621 12.0621 14.9155 14.9155 17.6073 17.6073 18.5011 18.5011 19.7027 19.7027 22.5299 22.5299 k = 0.4321 0.2495 0.4257 ( 457 PWs) bands (ev): -3.4623 -3.4623 -1.0683 -1.0683 4.0048 4.0048 6.9119 6.9119 7.9054 7.9054 11.5204 11.5204 12.2226 12.2226 14.7698 14.7698 17.5594 17.5594 18.5878 18.5878 19.7606 19.7606 22.6717 22.6717 k = 0.4286 0.2474 0.4374 ( 461 PWs) bands (ev): -3.4193 -3.4193 -1.0949 -1.0949 3.9375 3.9375 6.8403 6.8403 7.8680 7.8680 11.6177 11.6177 12.3841 12.3841 14.6369 14.6369 17.5136 17.5136 18.6436 18.6436 19.8589 19.8589 22.7776 22.7776 k = 0.4250 0.2454 0.4491 ( 461 PWs) bands (ev): -3.3743 -3.3743 -1.1244 -1.1244 3.8753 3.8753 6.7710 6.7710 7.8308 7.8308 11.7043 11.7043 12.5470 12.5470 14.5204 14.5204 17.4717 17.4717 18.6709 18.6709 19.9966 19.9966 22.8774 22.8774 k = 0.4214 0.2433 0.4607 ( 458 PWs) bands (ev): -3.3271 -3.3271 -1.1566 -1.1566 3.8187 3.8187 6.7041 6.7041 7.7940 7.7940 11.7756 11.7756 12.7106 12.7106 14.4233 14.4233 17.4334 17.4334 18.6770 18.6770 20.1719 20.1719 22.9712 22.9712 k = 0.4179 0.2412 0.4724 ( 458 PWs) bands (ev): -3.2787 -3.2787 -1.1921 -1.1921 3.7678 3.7678 6.6393 6.6393 7.7577 7.7577 11.8270 11.8270 12.8744 12.8744 14.3483 14.3483 17.3992 17.3992 18.6673 18.6673 20.3671 20.3671 23.0574 23.0574 k = 0.4143 0.2392 0.4841 ( 458 PWs) bands (ev): -3.2287 -3.2287 -1.2306 -1.2306 3.7231 3.7231 6.5769 6.5769 7.7223 7.7223 11.8556 11.8556 13.0378 13.0378 14.2984 14.2984 17.3695 17.3695 18.6491 18.6491 20.5808 20.5808 23.1352 23.1352 k = 0.4107 0.2371 0.4957 ( 456 PWs) bands (ev): -3.1771 -3.1771 -1.2720 -1.2720 3.6847 3.6847 6.5170 6.5170 7.6882 7.6882 11.8601 11.8601 13.2012 13.2012 14.2755 14.2755 17.3451 17.3451 18.6310 18.6310 20.8094 20.8094 23.2051 23.2051 k = 0.4071 0.2351 0.5074 ( 455 PWs) bands (ev): -3.1241 -3.1241 -1.3161 -1.3161 3.6531 3.6531 6.4595 6.4595 7.6559 7.6559 11.8386 11.8386 13.3622 13.3622 14.2794 14.2794 17.3261 17.3261 18.6081 18.6081 21.0471 21.0471 23.2609 23.2609 k = 0.4036 0.2330 0.5191 ( 455 PWs) bands (ev): -3.0707 -3.0707 -1.3627 -1.3627 3.6278 3.6278 6.4044 6.4044 7.6246 7.6246 11.7927 11.7927 13.5209 13.5209 14.3078 14.3078 17.3136 17.3136 18.5867 18.5867 21.2919 21.2919 23.3032 23.3032 k = 0.4000 0.2309 0.5307 ( 455 PWs) bands (ev): -3.0167 -3.0167 -1.4113 -1.4113 3.6093 3.6093 6.3519 6.3519 7.5951 7.5951 11.7255 11.7255 13.6766 13.6766 14.3576 14.3576 17.3081 17.3081 18.5687 18.5687 21.5414 21.5414 23.3302 23.3302 k = 0.3964 0.2289 0.5424 ( 455 PWs) bands (ev): -2.9625 -2.9625 -1.4616 -1.4616 3.5974 3.5974 6.3020 6.3020 7.5675 7.5675 11.6403 11.6403 13.8283 13.8283 14.4244 14.4244 17.3104 17.3104 18.5554 18.5554 21.7926 21.7926 23.3402 23.3402 k = 0.3929 0.2268 0.5541 ( 459 PWs) bands (ev): -2.9089 -2.9089 -1.5130 -1.5130 3.5921 3.5921 6.2547 6.2547 7.5420 7.5420 11.5400 11.5400 13.9725 13.9725 14.5032 14.5032 17.3211 17.3211 18.5474 18.5474 22.0417 22.0417 23.3257 23.3257 k = 0.3893 0.2248 0.5657 ( 457 PWs) bands (ev): -2.8563 -2.8563 -1.5639 -1.5639 3.5936 3.5936 6.2099 6.2099 7.5192 7.5192 11.4304 11.4304 14.1142 14.1142 14.5957 14.5957 17.3427 17.3427 18.5469 18.5469 22.2920 22.2920 23.2981 23.2981 k = 0.3857 0.2227 0.5774 ( 459 PWs) bands (ev): -2.8064 -2.8064 -1.6142 -1.6142 3.6009 3.6009 6.1678 6.1678 7.4976 7.4976 11.3107 11.3107 14.2480 14.2480 14.6887 14.6887 17.3734 17.3734 18.5541 18.5541 22.5195 22.5195 23.2482 23.2482 k = 0.3821 0.2206 0.5890 ( 460 PWs) bands (ev): -2.7602 -2.7602 -1.6610 -1.6610 3.6150 3.6150 6.1284 6.1284 7.4789 7.4789 11.1860 11.1860 14.3743 14.3743 14.7815 14.7815 17.4152 17.4152 18.5699 18.5699 22.7189 22.7189 23.1814 23.1814 k = 0.3786 0.2186 0.6007 ( 460 PWs) bands (ev): -2.7197 -2.7197 -1.7027 -1.7027 3.6353 3.6353 6.0916 6.0916 7.4631 7.4631 11.0572 11.0572 14.4921 14.4921 14.8753 14.8753 17.4687 17.4687 18.5948 18.5948 22.8784 22.8784 23.0965 23.0965 k = 0.3750 0.2165 0.6124 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.6250-0.0722 0.4082 ( 458 PWs) bands (ev): -2.6870 -2.6870 -1.7366 -1.7366 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9707 22.9707 23.0037 23.0037 k = 0.6188-0.0830 0.4082 ( 462 PWs) bands (ev): -2.6406 -2.6406 -1.7865 -1.7865 3.7157 3.7157 6.0015 6.0015 7.4301 7.4301 10.6887 10.6887 14.7859 14.7859 15.1272 15.1272 17.6624 17.6624 18.7049 18.7049 22.7932 22.7932 23.0815 23.0815 k = 0.6125-0.0938 0.4082 ( 466 PWs) bands (ev): -2.5970 -2.5970 -1.8340 -1.8340 3.7779 3.7779 5.9474 5.9474 7.4097 7.4097 10.4556 10.4556 14.9690 14.9690 15.2840 15.2840 17.7870 17.7870 18.7787 18.7787 22.5959 22.5959 23.1027 23.1027 k = 0.6062-0.1046 0.4082 ( 466 PWs) bands (ev): -2.5563 -2.5563 -1.8790 -1.8790 3.8474 3.8474 5.8970 5.8970 7.3903 7.3903 10.2228 10.2228 15.1551 15.1551 15.4489 15.4489 17.9105 17.9105 18.8555 18.8555 22.3963 22.3963 23.0176 23.0176 k = 0.6000-0.1155 0.4082 ( 462 PWs) bands (ev): -2.5171 -2.5171 -1.9212 -1.9212 3.9262 3.9262 5.8496 5.8496 7.3716 7.3716 9.9908 9.9908 15.3462 15.3462 15.6179 15.6179 18.0330 18.0330 18.9348 18.9348 22.1968 22.1968 22.8584 22.8584 k = 0.5938-0.1263 0.4082 ( 464 PWs) bands (ev): -2.4825 -2.4825 -1.9613 -1.9613 4.0098 4.0098 5.8048 5.8048 7.3535 7.3535 9.7600 9.7600 15.5363 15.5363 15.7903 15.7903 18.1528 18.1528 19.0133 19.0133 21.9932 21.9932 22.6516 22.6516 k = 0.5875-0.1371 0.4082 ( 464 PWs) bands (ev): -2.4504 -2.4504 -1.9987 -1.9987 4.1004 4.1004 5.7629 5.7629 7.3362 7.3362 9.5312 9.5312 15.7280 15.7280 15.9660 15.9660 18.2700 18.2700 19.0925 19.0925 21.7880 21.7880 22.4323 22.4323 k = 0.5813-0.1479 0.4082 ( 464 PWs) bands (ev): -2.4210 -2.4210 -2.0336 -2.0336 4.1973 4.1973 5.7239 5.7239 7.3197 7.3197 9.3049 9.3049 15.9214 15.9214 16.1447 16.1447 18.3840 18.3840 19.1708 19.1708 21.5815 21.5815 22.2047 22.2047 k = 0.5750-0.1588 0.4082 ( 460 PWs) bands (ev): -2.3943 -2.3943 -2.0657 -2.0657 4.3008 4.3008 5.6880 5.6880 7.3044 7.3044 9.0829 9.0829 16.1163 16.1163 16.3267 16.3267 18.4946 18.4946 19.2484 19.2484 21.3803 21.3803 21.9803 21.9803 k = 0.5687-0.1696 0.4082 ( 460 PWs) bands (ev): -2.3703 -2.3703 -2.0954 -2.0954 4.4091 4.4091 5.6546 5.6546 7.2899 7.2899 8.8636 8.8636 16.3123 16.3123 16.5104 16.5104 18.6003 18.6003 19.3227 19.3227 21.1719 21.1719 21.7479 21.7479 k = 0.5625-0.1804 0.4082 ( 460 PWs) bands (ev): -2.3487 -2.3487 -2.1226 -2.1226 4.5222 4.5222 5.6242 5.6242 7.2764 7.2764 8.6490 8.6490 16.5092 16.5092 16.6959 16.6959 18.7009 18.7009 19.3938 19.3938 20.9633 20.9633 21.5161 21.5161 k = 0.5563-0.1912 0.4082 ( 460 PWs) bands (ev): -2.3296 -2.3296 -2.1473 -2.1473 4.6392 4.6392 5.5966 5.5966 7.2641 7.2641 8.4401 8.4401 16.7066 16.7066 16.8825 16.8825 18.7955 18.7955 19.4609 19.4609 20.7550 20.7550 21.2862 21.2862 k = 0.5500-0.2021 0.4082 ( 462 PWs) bands (ev): -2.3134 -2.3134 -2.1697 -2.1697 4.7590 4.7590 5.5719 5.5719 7.2517 7.2517 8.2370 8.2370 16.9039 16.9039 17.0686 17.0686 18.8832 18.8832 19.5231 19.5231 20.5480 20.5480 21.0594 21.0594 k = 0.5437-0.2129 0.4082 ( 462 PWs) bands (ev): -2.2988 -2.2988 -2.1892 -2.1892 4.8804 4.8804 5.5501 5.5501 7.2418 7.2418 8.0430 8.0430 17.1005 17.1005 17.2544 17.2544 18.9632 18.9632 19.5795 19.5795 20.3432 20.3432 20.8380 20.8380 k = 0.5375-0.2237 0.4082 ( 462 PWs) bands (ev): -2.2863 -2.2863 -2.2061 -2.2061 5.0012 5.0012 5.5312 5.5312 7.2331 7.2331 7.8592 7.8592 17.2952 17.2952 17.4374 17.4374 19.0347 19.0347 19.6287 19.6287 20.1427 20.1427 20.6238 20.6238 k = 0.5312-0.2345 0.4082 ( 462 PWs) bands (ev): -2.2759 -2.2759 -2.2204 -2.2204 5.1188 5.1188 5.5152 5.5152 7.2257 7.2257 7.6883 7.6883 17.4860 17.4860 17.6149 17.6149 19.0967 19.0967 19.6671 19.6671 19.9514 19.9514 20.4196 20.4196 k = 0.5250-0.2454 0.4082 ( 464 PWs) bands (ev): -2.2680 -2.2680 -2.2321 -2.2321 5.2294 5.2294 5.5021 5.5021 7.2192 7.2192 7.5341 7.5341 17.6699 17.6699 17.7813 17.7813 19.1484 19.1484 19.6696 19.6696 19.7966 19.7966 20.2279 20.2279 k = 0.5188-0.2562 0.4082 ( 464 PWs) bands (ev): -2.2616 -2.2616 -2.2412 -2.2412 5.3278 5.3278 5.4919 5.4919 7.2145 7.2145 7.4019 7.4019 17.8416 17.8416 17.9322 17.9322 19.1891 19.1891 19.5524 19.5524 19.7680 19.7680 20.0596 20.0596 k = 0.5125-0.2670 0.4082 ( 464 PWs) bands (ev): -2.2570 -2.2570 -2.2478 -2.2478 5.4070 5.4070 5.4846 5.4846 7.2111 7.2111 7.2985 7.2985 17.9916 17.9916 18.0558 18.0558 19.2183 19.2183 19.4099 19.4099 19.7808 19.7808 19.9226 19.9226 k = 0.5062-0.2778 0.4082 ( 464 PWs) bands (ev): -2.2542 -2.2542 -2.2517 -2.2517 5.4591 5.4591 5.4803 5.4803 7.2090 7.2090 7.2318 7.2318 18.1031 18.1031 18.1361 18.1361 19.2366 19.2366 19.3027 19.3027 19.7914 19.7914 19.8307 19.8307 k = 0.5000-0.2887 0.4082 ( 460 PWs) bands (ev): -2.2530 -2.2530 -2.2530 -2.2530 5.4786 5.4786 5.4786 5.4786 7.2091 7.2091 7.2091 7.2091 18.1588 18.1588 18.1588 18.1588 19.2528 19.2528 19.2528 19.2528 19.7967 19.7967 19.7967 19.7967 Writing output data file Ge.save init_run : 0.03s CPU 0.12s WALL ( 1 calls) electrons : 26.36s CPU 27.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.36s CPU 27.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 372 calls) cegterg : 24.05s CPU 24.73s WALL ( 402 calls) Called by sum_band: Called by *egterg: h_psi : 9.98s CPU 10.31s WALL ( 6180 calls) s_psi : 0.22s CPU 0.25s WALL ( 6180 calls) g_psi : 0.00s CPU 0.01s WALL ( 5406 calls) cdiaghg : 13.64s CPU 14.07s WALL ( 5778 calls) cegterg:over : 0.77s CPU 0.74s WALL ( 5406 calls) cegterg:upda : 0.44s CPU 0.50s WALL ( 5406 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 1143 calls) cdiaghg:chol : 0.72s CPU 0.73s WALL ( 5778 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 5778 calls) cdiaghg:para : 1.02s CPU 0.92s WALL ( 11556 calls) Called by h_psi: h_psi:vloc : 9.15s CPU 9.42s WALL ( 6180 calls) h_psi:vnl : 0.81s CPU 0.87s WALL ( 6180 calls) add_vuspsi : 0.27s CPU 0.34s WALL ( 6180 calls) General routines calbec : 0.52s CPU 0.52s WALL ( 6180 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.75s CPU 8.96s WALL ( 335032 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 744 calls) Parallel routines fft_scatter : 5.49s CPU 5.62s WALL ( 335055 calls) PWSCF : 31.50s CPU 43.10s WALL This run was terminated on: 18:53:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=