Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:52:39 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./ZnSe.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 15 4 495 256 41 Max 23 16 5 499 272 46 Sum 1099 721 211 23829 12627 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.5818 a.u. unit-cell volume = 308.1800 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.581815 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0027100 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0027100 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0027100 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0027100 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0027100 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0027100 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0027100 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0027100 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0027100 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0027100 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0027100 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0027100 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0027100 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0027100 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0027100 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0027100 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0027100 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0027100 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0027100 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0027100 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0027100 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0027100 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0027100 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0027100 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0027100 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0027100 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0027100 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027100 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0027100 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0027100 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0027100 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0027100 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0027100 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0027100 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0027100 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0027100 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0027100 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0027100 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0027100 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0027100 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0027100 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0027100 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0027100 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0027100 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0027100 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0027100 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0027100 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0027100 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0027100 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0027100 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0027100 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0027100 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0027100 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0027100 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0027100 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027100 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027100 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027100 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027100 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027100 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027100 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027100 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027100 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027100 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027100 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027100 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027100 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027100 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027100 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027100 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027100 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027100 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027100 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027100 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027100 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027100 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027100 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027100 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027100 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027100 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027100 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027100 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 87) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027100 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027100 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027100 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027100 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027100 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027100 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027100 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027100 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027100 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027100 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027100 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027100 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027100 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027100 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027100 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027100 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027100 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027100 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027100 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027100 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027100 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027100 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027100 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027100 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027100 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027100 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027100 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027100 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027100 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027100 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027100 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027100 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027100 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027100 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027100 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027100 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027100 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027100 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027100 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027100 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027100 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027100 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027100 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027100 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027100 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027100 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027100 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027100 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027100 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027100 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027100 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027100 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027100 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027100 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027100 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027100 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027100 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027100 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027100 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027100 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027100 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027100 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027100 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027100 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027100 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027100 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027100 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027100 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027100 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027100 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027100 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027100 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027100 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027100 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027100 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027100 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027100 k( 170) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027100 k( 171) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027100 k( 172) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027100 k( 173) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027100 k( 174) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027100 k( 175) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027100 k( 176) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027100 k( 177) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027100 k( 178) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027100 k( 179) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027100 k( 180) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027100 k( 181) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027100 k( 182) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027100 k( 183) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027100 k( 184) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027100 k( 185) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027100 k( 186) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027100 k( 187) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027100 k( 188) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027100 k( 189) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027100 k( 190) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027100 k( 191) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027100 k( 192) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027100 k( 193) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027100 k( 194) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027100 k( 195) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027100 k( 196) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027100 k( 197) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027100 k( 198) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027100 k( 199) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027100 k( 200) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027100 k( 201) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027100 k( 202) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027100 k( 203) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027100 k( 204) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027100 k( 205) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027100 k( 206) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027100 k( 207) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027100 k( 208) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027100 k( 209) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027100 k( 210) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027100 k( 211) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027100 k( 212) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027100 k( 213) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027100 k( 214) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027100 k( 215) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027100 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 218) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027100 k( 219) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027100 k( 220) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027100 k( 221) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027100 k( 222) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027100 k( 223) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027100 k( 224) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027100 k( 225) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027100 k( 226) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027100 k( 227) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027100 k( 228) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027100 k( 229) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027100 k( 230) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027100 k( 231) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027100 k( 232) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027100 k( 233) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027100 k( 234) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027100 k( 235) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027100 k( 236) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027100 k( 237) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027100 k( 238) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027100 k( 239) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027100 k( 240) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027100 k( 241) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027100 k( 242) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027100 k( 243) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027100 k( 244) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027100 k( 245) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027100 k( 246) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027100 k( 247) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027100 k( 248) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027100 k( 249) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027100 k( 250) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027100 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 252) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 253) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027100 k( 254) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027100 k( 255) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027100 k( 256) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027100 k( 257) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027100 k( 258) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027100 k( 259) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027100 k( 260) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027100 k( 261) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027100 k( 262) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027100 k( 263) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027100 k( 264) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027100 k( 265) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027100 k( 266) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027100 k( 267) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027100 k( 268) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027100 k( 269) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027100 k( 270) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027100 k( 271) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027100 k( 272) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 273) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 274) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0027100 k( 275) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0027100 k( 276) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0027100 k( 277) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0027100 k( 278) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0027100 k( 279) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0027100 k( 280) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0027100 k( 281) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0027100 k( 282) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0027100 k( 283) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0027100 k( 284) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0027100 k( 285) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0027100 k( 286) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0027100 k( 287) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0027100 k( 288) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0027100 k( 289) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0027100 k( 290) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0027100 k( 291) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0027100 k( 292) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0027100 k( 293) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0027100 k( 294) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0027100 k( 295) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0027100 k( 296) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0027100 k( 297) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0027100 k( 298) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0027100 k( 299) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0027100 k( 300) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0027100 k( 301) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0027100 k( 302) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0027100 k( 303) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0027100 k( 304) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0027100 k( 305) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0027100 k( 306) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0027100 k( 307) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0027100 k( 308) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0027100 k( 309) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0027100 k( 310) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0027100 k( 311) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0027100 k( 312) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0027100 k( 313) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 314) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 315) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027100 k( 316) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027100 k( 317) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027100 k( 318) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027100 k( 319) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027100 k( 320) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027100 k( 321) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027100 k( 322) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027100 k( 323) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027100 k( 324) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027100 k( 325) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027100 k( 326) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027100 k( 327) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027100 k( 328) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027100 k( 329) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027100 k( 330) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027100 k( 331) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027100 k( 332) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027100 k( 333) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027100 k( 334) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027100 k( 335) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027100 k( 336) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027100 k( 337) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027100 k( 338) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027100 k( 339) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027100 k( 340) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027100 k( 341) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027100 k( 342) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027100 k( 343) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027100 k( 344) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027100 k( 345) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027100 k( 346) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027100 k( 347) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027100 k( 348) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 349) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 350) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027100 k( 351) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027100 k( 352) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027100 k( 353) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027100 k( 354) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027100 k( 355) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027100 k( 356) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027100 k( 357) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027100 k( 358) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027100 k( 359) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027100 k( 360) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027100 k( 361) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027100 k( 362) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027100 k( 363) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027100 k( 364) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027100 k( 365) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027100 k( 366) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027100 k( 367) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027100 k( 368) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027100 k( 369) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0089286 -0.0000000 0.0089286), wk = 0.0027100 k( 3) = ( 0.0178571 -0.0000000 0.0178571), wk = 0.0027100 k( 4) = ( 0.0267857 0.0000000 0.0267857), wk = 0.0027100 k( 5) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0027100 k( 6) = ( 0.0446429 0.0000000 0.0446429), wk = 0.0027100 k( 7) = ( 0.0535714 0.0000000 0.0535714), wk = 0.0027100 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0027100 k( 9) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0027100 k( 10) = ( 0.0803571 0.0000000 0.0803571), wk = 0.0027100 k( 11) = ( 0.0892857 0.0000000 0.0892857), wk = 0.0027100 k( 12) = ( 0.0982143 0.0000000 0.0982143), wk = 0.0027100 k( 13) = ( 0.1071429 0.0000000 0.1071429), wk = 0.0027100 k( 14) = ( 0.1160714 0.0000000 0.1160714), wk = 0.0027100 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0027100 k( 16) = ( 0.1339286 0.0000000 0.1339286), wk = 0.0027100 k( 17) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0027100 k( 18) = ( 0.1517857 0.0000000 0.1517857), wk = 0.0027100 k( 19) = ( 0.1607143 0.0000000 0.1607143), wk = 0.0027100 k( 20) = ( 0.1696429 0.0000000 0.1696429), wk = 0.0027100 k( 21) = ( 0.1785714 0.0000000 0.1785714), wk = 0.0027100 k( 22) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0027100 k( 23) = ( 0.1964286 0.0000000 0.1964286), wk = 0.0027100 k( 24) = ( 0.2053571 0.0000000 0.2053571), wk = 0.0027100 k( 25) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0027100 k( 26) = ( 0.2232143 0.0000000 0.2232143), wk = 0.0027100 k( 27) = ( 0.2321429 0.0000000 0.2321429), wk = 0.0027100 k( 28) = ( 0.2410714 0.0000000 0.2410714), wk = 0.0027100 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027100 k( 30) = ( 0.2589286 0.0000000 0.2589286), wk = 0.0027100 k( 31) = ( 0.2678571 0.0000000 0.2678571), wk = 0.0027100 k( 32) = ( 0.2767857 0.0000000 0.2767857), wk = 0.0027100 k( 33) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0027100 k( 34) = ( 0.2946429 0.0000000 0.2946429), wk = 0.0027100 k( 35) = ( 0.3035714 0.0000000 0.3035714), wk = 0.0027100 k( 36) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0027100 k( 37) = ( 0.3214286 0.0000000 0.3214286), wk = 0.0027100 k( 38) = ( 0.3303571 0.0000000 0.3303571), wk = 0.0027100 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0027100 k( 40) = ( 0.3482143 0.0000000 0.3482143), wk = 0.0027100 k( 41) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0027100 k( 42) = ( 0.3660714 0.0000000 0.3660714), wk = 0.0027100 k( 43) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0027100 k( 44) = ( 0.3839286 0.0000000 0.3839286), wk = 0.0027100 k( 45) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0027100 k( 46) = ( 0.4017857 0.0000000 0.4017857), wk = 0.0027100 k( 47) = ( 0.4107143 0.0000000 0.4107143), wk = 0.0027100 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0027100 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0027100 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0027100 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0027100 k( 52) = ( 0.4553571 0.0000000 0.4553571), wk = 0.0027100 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0027100 k( 54) = ( 0.4732143 0.0000000 0.4732143), wk = 0.0027100 k( 55) = ( 0.4821429 0.0000000 0.4821429), wk = 0.0027100 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0027100 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027100 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027100 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027100 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027100 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027100 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027100 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027100 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027100 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027100 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027100 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027100 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027100 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027100 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027100 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027100 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027100 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027100 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027100 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027100 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027100 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027100 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027100 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027100 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027100 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027100 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027100 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027100 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027100 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027100 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027100 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027100 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027100 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027100 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027100 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027100 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027100 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027100 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027100 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027100 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027100 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027100 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027100 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027100 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027100 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027100 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027100 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027100 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027100 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027100 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027100 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027100 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027100 k( 115) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0027100 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027100 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027100 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027100 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027100 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027100 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027100 k( 122) = ( 0.2860169 0.2860170 0.5720339), wk = 0.0027100 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027100 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027100 k( 125) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0027100 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027100 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027100 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027100 k( 129) = ( 0.2415254 0.2415254 0.4830509), wk = 0.0027100 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027100 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027100 k( 132) = ( 0.2224576 0.2224576 0.4449153), wk = 0.0027100 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027100 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027100 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027100 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027100 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027100 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027100 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027100 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027100 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027100 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027100 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027100 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027100 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027100 k( 146) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0027100 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027100 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027100 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027100 k( 150) = ( 0.1080509 0.1080509 0.2161017), wk = 0.0027100 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027100 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027100 k( 153) = ( 0.0889830 0.0889831 0.1779661), wk = 0.0027100 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027100 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027100 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027100 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027100 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027100 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027100 k( 160) = ( 0.0444915 0.0444915 0.0889830), wk = 0.0027100 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027100 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027100 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027100 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027100 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027100 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027100 k( 170) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027100 k( 171) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027100 k( 172) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027100 k( 173) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027100 k( 174) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027100 k( 175) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027100 k( 176) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027100 k( 177) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027100 k( 178) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027100 k( 179) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027100 k( 180) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027100 k( 181) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027100 k( 182) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027100 k( 183) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027100 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027100 k( 185) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027100 k( 186) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027100 k( 187) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027100 k( 188) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027100 k( 189) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027100 k( 190) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027100 k( 191) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027100 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027100 k( 193) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027100 k( 194) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027100 k( 195) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027100 k( 196) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027100 k( 197) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027100 k( 198) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027100 k( 199) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027100 k( 200) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027100 k( 201) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027100 k( 202) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027100 k( 203) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027100 k( 204) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027100 k( 205) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027100 k( 206) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027100 k( 207) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027100 k( 208) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027100 k( 209) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027100 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027100 k( 211) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027100 k( 212) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027100 k( 213) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027100 k( 214) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027100 k( 215) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027100 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 218) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027100 k( 219) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027100 k( 220) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027100 k( 221) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027100 k( 222) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027100 k( 223) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027100 k( 224) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027100 k( 225) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027100 k( 226) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027100 k( 227) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027100 k( 228) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027100 k( 229) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027100 k( 230) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027100 k( 231) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027100 k( 232) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027100 k( 233) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027100 k( 234) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027100 k( 235) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027100 k( 236) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027100 k( 237) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027100 k( 238) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027100 k( 239) = ( 0.5808823 0.3382353 0.5808824), wk = 0.0027100 k( 240) = ( 0.5845588 0.3308824 0.5845588), wk = 0.0027100 k( 241) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027100 k( 242) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027100 k( 243) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027100 k( 244) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027100 k( 245) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027100 k( 246) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027100 k( 247) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027100 k( 248) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027100 k( 249) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027100 k( 250) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027100 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 252) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 253) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027100 k( 254) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027100 k( 255) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027100 k( 256) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027100 k( 257) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027100 k( 258) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027100 k( 259) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027100 k( 260) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027100 k( 261) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027100 k( 262) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027100 k( 263) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027100 k( 264) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027100 k( 265) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027100 k( 266) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027100 k( 267) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027100 k( 268) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027100 k( 269) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027100 k( 270) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027100 k( 271) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027100 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 273) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 274) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0027100 k( 275) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0027100 k( 276) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0027100 k( 277) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0027100 k( 278) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0027100 k( 279) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0027100 k( 280) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0027100 k( 281) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0027100 k( 282) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0027100 k( 283) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0027100 k( 284) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0027100 k( 285) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0027100 k( 286) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0027100 k( 287) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0027100 k( 288) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0027100 k( 289) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0027100 k( 290) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0027100 k( 291) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0027100 k( 292) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0027100 k( 293) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0027100 k( 294) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0027100 k( 295) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0027100 k( 296) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0027100 k( 297) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0027100 k( 298) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0027100 k( 299) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0027100 k( 300) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0027100 k( 301) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0027100 k( 302) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0027100 k( 303) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0027100 k( 304) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0027100 k( 305) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0027100 k( 306) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0027100 k( 307) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0027100 k( 308) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0027100 k( 309) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0027100 k( 310) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0027100 k( 311) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0027100 k( 312) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0027100 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 314) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 315) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027100 k( 316) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027100 k( 317) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027100 k( 318) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027100 k( 319) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027100 k( 320) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027100 k( 321) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027100 k( 322) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027100 k( 323) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027100 k( 324) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027100 k( 325) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027100 k( 326) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027100 k( 327) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027100 k( 328) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027100 k( 329) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027100 k( 330) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027100 k( 331) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027100 k( 332) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027100 k( 333) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027100 k( 334) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027100 k( 335) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027100 k( 336) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027100 k( 337) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027100 k( 338) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027100 k( 339) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027100 k( 340) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027100 k( 341) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027100 k( 342) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027100 k( 343) = ( 0.3933823 0.3933824 0.7132353), wk = 0.0027100 k( 344) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027100 k( 345) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027100 k( 346) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027100 k( 347) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027100 k( 348) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 349) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 350) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027100 k( 351) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027100 k( 352) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027100 k( 353) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027100 k( 354) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027100 k( 355) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027100 k( 356) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027100 k( 357) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027100 k( 358) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027100 k( 359) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027100 k( 360) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027100 k( 361) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027100 k( 362) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027100 k( 363) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027100 k( 364) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027100 k( 365) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027100 k( 366) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027100 k( 367) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027100 k( 368) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027100 k( 369) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 Dense grid: 23829 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.03 Mb ( 39, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 499) G-vector shells 0.00 Mb ( 206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./ZnSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 41.4 secs Computing kpt #: 3 total cpu time spent up to now is 41.6 secs Computing kpt #: 4 total cpu time spent up to now is 41.8 secs Computing kpt #: 5 total cpu time spent up to now is 42.1 secs Computing kpt #: 6 total cpu time spent up to now is 42.3 secs Computing kpt #: 7 total cpu time spent up to now is 42.5 secs Computing kpt #: 8 total cpu time spent up to now is 42.8 secs Computing kpt #: 9 total cpu time spent up to now is 43.0 secs Computing kpt #: 10 total cpu time spent up to now is 43.2 secs Computing kpt #: 11 total cpu time spent up to now is 43.4 secs Computing kpt #: 12 total cpu time spent up to now is 43.6 secs Computing kpt #: 13 total cpu time spent up to now is 43.9 secs Computing kpt #: 14 total cpu time spent up to now is 44.1 secs Computing kpt #: 15 total cpu time spent up to now is 44.3 secs Computing kpt #: 16 total cpu time spent up to now is 44.6 secs Computing kpt #: 17 total cpu time spent up to now is 44.8 secs Computing kpt #: 18 total cpu time spent up to now is 45.0 secs Computing kpt #: 19 total cpu time spent up to now is 45.3 secs Computing kpt #: 20 total cpu time spent up to now is 45.5 secs Computing kpt #: 21 total cpu time spent up to now is 45.7 secs Computing kpt #: 22 total cpu time spent up to now is 46.0 secs Computing kpt #: 23 total cpu time spent up to now is 46.2 secs Computing kpt #: 24 total cpu time spent up to now is 46.5 secs Computing kpt #: 25 total cpu time spent up to now is 46.7 secs Computing kpt #: 26 total cpu time spent up to now is 47.0 secs Computing kpt #: 27 total cpu time spent up to now is 47.2 secs Computing kpt #: 28 total cpu time spent up to now is 47.4 secs Computing kpt #: 29 total cpu time spent up to now is 47.7 secs Computing kpt #: 30 total cpu time spent up to now is 48.0 secs Computing kpt #: 31 total cpu time spent up to now is 48.2 secs Computing kpt #: 32 total cpu time spent up to now is 48.5 secs Computing kpt #: 33 total cpu time spent up to now is 48.8 secs Computing kpt #: 34 total cpu time spent up to now is 49.0 secs Computing kpt #: 35 total cpu time spent up to now is 49.3 secs Computing kpt #: 36 total cpu time spent up to now is 49.6 secs Computing kpt #: 37 total cpu time spent up to now is 49.8 secs Computing kpt #: 38 total cpu time spent up to now is 50.1 secs Computing kpt #: 39 total cpu time spent up to now is 50.3 secs Computing kpt #: 40 total cpu time spent up to now is 50.7 secs Computing kpt #: 41 total cpu time spent up to now is 51.0 secs Computing kpt #: 42 total cpu time spent up to now is 51.3 secs Computing kpt #: 43 total cpu time spent up to now is 51.6 secs Computing kpt #: 44 total cpu time spent up to now is 51.9 secs Computing kpt #: 45 total cpu time spent up to now is 52.2 secs Computing kpt #: 46 total cpu time spent up to now is 52.5 secs Computing kpt #: 47 total cpu time spent up to now is 52.9 secs Computing kpt #: 48 total cpu time spent up to now is 53.2 secs Computing kpt #: 49 total cpu time spent up to now is 54.1 secs Computing kpt #: 50 total cpu time spent up to now is 54.5 secs Computing kpt #: 51 total cpu time spent up to now is 54.8 secs Computing kpt #: 52 total cpu time spent up to now is 55.2 secs Computing kpt #: 53 total cpu time spent up to now is 55.5 secs Computing kpt #: 54 total cpu time spent up to now is 55.8 secs Computing kpt #: 55 total cpu time spent up to now is 56.1 secs Computing kpt #: 56 total cpu time spent up to now is 56.5 secs Computing kpt #: 57 total cpu time spent up to now is 56.8 secs Computing kpt #: 58 total cpu time spent up to now is 57.1 secs Computing kpt #: 59 total cpu time spent up to now is 57.5 secs Computing kpt #: 60 total cpu time spent up to now is 57.8 secs Computing kpt #: 61 total cpu time spent up to now is 58.2 secs Computing kpt #: 62 total cpu time spent up to now is 58.6 secs Computing kpt #: 63 total cpu time spent up to now is 58.9 secs Computing kpt #: 64 total cpu time spent up to now is 59.2 secs Computing kpt #: 65 total cpu time spent up to now is 59.5 secs Computing kpt #: 66 total cpu time spent up to now is 59.8 secs Computing kpt #: 67 total cpu time spent up to now is 60.1 secs Computing kpt #: 68 total cpu time spent up to now is 60.4 secs Computing kpt #: 69 total cpu time spent up to now is 60.7 secs Computing kpt #: 70 total cpu time spent up to now is 60.9 secs Computing kpt #: 71 total cpu time spent up to now is 61.2 secs Computing kpt #: 72 total cpu time spent up to now is 61.4 secs Computing kpt #: 73 total cpu time spent up to now is 61.7 secs Computing kpt #: 74 total cpu time spent up to now is 61.9 secs Computing kpt #: 75 total cpu time spent up to now is 62.2 secs Computing kpt #: 76 total cpu time spent up to now is 62.6 secs Computing kpt #: 77 total cpu time spent up to now is 62.9 secs Computing kpt #: 78 total cpu time spent up to now is 63.3 secs Computing kpt #: 79 total cpu time spent up to now is 63.6 secs Computing kpt #: 80 total cpu time spent up to now is 63.8 secs Computing kpt #: 81 total cpu time spent up to now is 64.1 secs Computing kpt #: 82 total cpu time spent up to now is 64.4 secs Computing kpt #: 83 total cpu time spent up to now is 64.6 secs Computing kpt #: 84 total cpu time spent up to now is 65.0 secs Computing kpt #: 85 total cpu time spent up to now is 65.3 secs Computing kpt #: 86 total cpu time spent up to now is 65.6 secs Computing kpt #: 87 total cpu time spent up to now is 65.9 secs Computing kpt #: 88 total cpu time spent up to now is 66.5 secs Computing kpt #: 89 total cpu time spent up to now is 66.8 secs Computing kpt #: 90 total cpu time spent up to now is 67.1 secs Computing kpt #: 91 total cpu time spent up to now is 67.4 secs Computing kpt #: 92 total cpu time spent up to now is 67.6 secs Computing kpt #: 93 total cpu time spent up to now is 68.0 secs Computing kpt #: 94 total cpu time spent up to now is 68.2 secs Computing kpt #: 95 total cpu time spent up to now is 68.5 secs Computing kpt #: 96 total cpu time spent up to now is 68.7 secs Computing kpt #: 97 total cpu time spent up to now is 69.0 secs Computing kpt #: 98 total cpu time spent up to now is 69.2 secs Computing kpt #: 99 total cpu time spent up to now is 69.5 secs Computing kpt #: 100 total cpu time spent up to now is 69.8 secs Computing kpt #: 101 total cpu time spent up to now is 70.0 secs Computing kpt #: 102 total cpu time spent up to now is 70.3 secs Computing kpt #: 103 total cpu time spent up to now is 70.5 secs Computing kpt #: 104 total cpu time spent up to now is 70.8 secs Computing kpt #: 105 total cpu time spent up to now is 71.0 secs Computing kpt #: 106 total cpu time spent up to now is 71.3 secs Computing kpt #: 107 total cpu time spent up to now is 71.6 secs Computing kpt #: 108 total cpu time spent up to now is 71.9 secs Computing kpt #: 109 total cpu time spent up to now is 72.3 secs Computing kpt #: 110 total cpu time spent up to now is 72.6 secs Computing kpt #: 111 total cpu time spent up to now is 72.9 secs Computing kpt #: 112 total cpu time spent up to now is 73.5 secs Computing kpt #: 113 total cpu time spent up to now is 73.9 secs Computing kpt #: 114 total cpu time spent up to now is 74.2 secs Computing kpt #: 115 total cpu time spent up to now is 74.6 secs Computing kpt #: 116 total cpu time spent up to now is 74.9 secs Computing kpt #: 117 total cpu time spent up to now is 75.2 secs Computing kpt #: 118 total cpu time spent up to now is 75.5 secs Computing kpt #: 119 total cpu time spent up to now is 75.8 secs Computing kpt #: 120 total cpu time spent up to now is 76.1 secs Computing kpt #: 121 total cpu time spent up to now is 76.3 secs Computing kpt #: 122 total cpu time spent up to now is 76.6 secs Computing kpt #: 123 total cpu time spent up to now is 76.8 secs Computing kpt #: 124 total cpu time spent up to now is 77.0 secs Computing kpt #: 125 total cpu time spent up to now is 77.3 secs Computing kpt #: 126 total cpu time spent up to now is 77.5 secs Computing kpt #: 127 total cpu time spent up to now is 77.9 secs Computing kpt #: 128 total cpu time spent up to now is 78.2 secs Computing kpt #: 129 total cpu time spent up to now is 78.5 secs Computing kpt #: 130 total cpu time spent up to now is 78.8 secs Computing kpt #: 131 total cpu time spent up to now is 79.1 secs Computing kpt #: 132 total cpu time spent up to now is 79.4 secs Computing kpt #: 133 total cpu time spent up to now is 79.8 secs Computing kpt #: 134 total cpu time spent up to now is 80.0 secs Computing kpt #: 135 total cpu time spent up to now is 80.2 secs Computing kpt #: 136 total cpu time spent up to now is 80.5 secs Computing kpt #: 137 total cpu time spent up to now is 81.1 secs Computing kpt #: 138 total cpu time spent up to now is 81.3 secs Computing kpt #: 139 total cpu time spent up to now is 81.6 secs Computing kpt #: 140 total cpu time spent up to now is 81.8 secs Computing kpt #: 141 total cpu time spent up to now is 82.3 secs Computing kpt #: 142 total cpu time spent up to now is 82.6 secs Computing kpt #: 143 total cpu time spent up to now is 83.0 secs Computing kpt #: 144 total cpu time spent up to now is 83.4 secs Computing kpt #: 145 total cpu time spent up to now is 83.9 secs Computing kpt #: 146 total cpu time spent up to now is 84.2 secs Computing kpt #: 147 total cpu time spent up to now is 84.4 secs Computing kpt #: 148 total cpu time spent up to now is 84.7 secs Computing kpt #: 149 total cpu time spent up to now is 85.1 secs Computing kpt #: 150 total cpu time spent up to now is 85.3 secs Computing kpt #: 151 total cpu time spent up to now is 85.5 secs Computing kpt #: 152 total cpu time spent up to now is 85.8 secs Computing kpt #: 153 total cpu time spent up to now is 86.2 secs Computing kpt #: 154 total cpu time spent up to now is 86.4 secs Computing kpt #: 155 total cpu time spent up to now is 86.6 secs Computing kpt #: 156 total cpu time spent up to now is 86.9 secs Computing kpt #: 157 total cpu time spent up to now is 87.1 secs Computing kpt #: 158 total cpu time spent up to now is 87.6 secs Computing kpt #: 159 total cpu time spent up to now is 88.5 secs Computing kpt #: 160 total cpu time spent up to now is 89.1 secs Computing kpt #: 161 total cpu time spent up to now is 89.4 secs Computing kpt #: 162 total cpu time spent up to now is 89.6 secs Computing kpt #: 163 total cpu time spent up to now is 89.9 secs Computing kpt #: 164 total cpu time spent up to now is 90.2 secs Computing kpt #: 165 total cpu time spent up to now is 90.4 secs Computing kpt #: 166 total cpu time spent up to now is 90.6 secs Computing kpt #: 167 total cpu time spent up to now is 90.8 secs Computing kpt #: 168 total cpu time spent up to now is 91.0 secs Computing kpt #: 169 total cpu time spent up to now is 91.2 secs Computing kpt #: 170 total cpu time spent up to now is 91.4 secs Computing kpt #: 171 total cpu time spent up to now is 91.7 secs Computing kpt #: 172 total cpu time spent up to now is 91.9 secs Computing kpt #: 173 total cpu time spent up to now is 92.1 secs Computing kpt #: 174 total cpu time spent up to now is 92.3 secs Computing kpt #: 175 total cpu time spent up to now is 92.6 secs Computing kpt #: 176 total cpu time spent up to now is 92.8 secs Computing kpt #: 177 total cpu time spent up to now is 93.4 secs Computing kpt #: 178 total cpu time spent up to now is 93.7 secs Computing kpt #: 179 total cpu time spent up to now is 94.0 secs Computing kpt #: 180 total cpu time spent up to now is 94.2 secs Computing kpt #: 181 total cpu time spent up to now is 94.5 secs Computing kpt #: 182 total cpu time spent up to now is 95.1 secs Computing kpt #: 183 total cpu time spent up to now is 95.4 secs Computing kpt #: 184 total cpu time spent up to now is 95.6 secs Computing kpt #: 185 total cpu time spent up to now is 95.9 secs Computing kpt #: 186 total cpu time spent up to now is 96.1 secs Computing kpt #: 187 total cpu time spent up to now is 96.4 secs Computing kpt #: 188 total cpu time spent up to now is 96.6 secs Computing kpt #: 189 total cpu time spent up to now is 96.9 secs Computing kpt #: 190 total cpu time spent up to now is 97.1 secs Computing kpt #: 191 total cpu time spent up to now is 97.4 secs Computing kpt #: 192 total cpu time spent up to now is 97.6 secs Computing kpt #: 193 total cpu time spent up to now is 97.8 secs Computing kpt #: 194 total cpu time spent up to now is 98.1 secs Computing kpt #: 195 total cpu time spent up to now is 98.3 secs Computing kpt #: 196 total cpu time spent up to now is 98.6 secs Computing kpt #: 197 total cpu time spent up to now is 98.9 secs Computing kpt #: 198 total cpu time spent up to now is 99.1 secs Computing kpt #: 199 total cpu time spent up to now is 99.4 secs Computing kpt #: 200 total cpu time spent up to now is 99.8 secs Computing kpt #: 201 total cpu time spent up to now is 100.1 secs Computing kpt #: 202 total cpu time spent up to now is 100.3 secs Computing kpt #: 203 total cpu time spent up to now is 100.6 secs Computing kpt #: 204 total cpu time spent up to now is 101.0 secs Computing kpt #: 205 total cpu time spent up to now is 101.2 secs Computing kpt #: 206 total cpu time spent up to now is 101.5 secs Computing kpt #: 207 total cpu time spent up to now is 101.7 secs Computing kpt #: 208 total cpu time spent up to now is 102.0 secs Computing kpt #: 209 total cpu time spent up to now is 102.2 secs Computing kpt #: 210 total cpu time spent up to now is 102.5 secs Computing kpt #: 211 total cpu time spent up to now is 102.8 secs Computing kpt #: 212 total cpu time spent up to now is 103.0 secs Computing kpt #: 213 total cpu time spent up to now is 103.3 secs Computing kpt #: 214 total cpu time spent up to now is 103.5 secs Computing kpt #: 215 total cpu time spent up to now is 103.8 secs Computing kpt #: 216 total cpu time spent up to now is 104.0 secs Computing kpt #: 217 total cpu time spent up to now is 104.3 secs Computing kpt #: 218 total cpu time spent up to now is 104.6 secs Computing kpt #: 219 total cpu time spent up to now is 104.8 secs Computing kpt #: 220 total cpu time spent up to now is 105.1 secs Computing kpt #: 221 total cpu time spent up to now is 105.4 secs Computing kpt #: 222 total cpu time spent up to now is 105.7 secs Computing kpt #: 223 total cpu time spent up to now is 106.0 secs Computing kpt #: 224 total cpu time spent up to now is 106.4 secs Computing kpt #: 225 total cpu time spent up to now is 106.8 secs Computing kpt #: 226 total cpu time spent up to now is 107.1 secs Computing kpt #: 227 total cpu time spent up to now is 107.5 secs Computing kpt #: 228 total cpu time spent up to now is 108.3 secs Computing kpt #: 229 total cpu time spent up to now is 109.1 secs Computing kpt #: 230 total cpu time spent up to now is 109.3 secs Computing kpt #: 231 total cpu time spent up to now is 109.6 secs Computing kpt #: 232 total cpu time spent up to now is 109.8 secs Computing kpt #: 233 total cpu time spent up to now is 110.1 secs Computing kpt #: 234 total cpu time spent up to now is 110.4 secs Computing kpt #: 235 total cpu time spent up to now is 110.6 secs Computing kpt #: 236 total cpu time spent up to now is 110.9 secs Computing kpt #: 237 total cpu time spent up to now is 111.1 secs Computing kpt #: 238 total cpu time spent up to now is 111.4 secs Computing kpt #: 239 total cpu time spent up to now is 111.6 secs Computing kpt #: 240 total cpu time spent up to now is 111.9 secs Computing kpt #: 241 total cpu time spent up to now is 112.2 secs Computing kpt #: 242 total cpu time spent up to now is 112.6 secs Computing kpt #: 243 total cpu time spent up to now is 112.8 secs Computing kpt #: 244 total cpu time spent up to now is 113.1 secs Computing kpt #: 245 total cpu time spent up to now is 113.4 secs Computing kpt #: 246 total cpu time spent up to now is 113.7 secs Computing kpt #: 247 total cpu time spent up to now is 114.0 secs Computing kpt #: 248 total cpu time spent up to now is 114.4 secs Computing kpt #: 249 total cpu time spent up to now is 114.6 secs Computing kpt #: 250 total cpu time spent up to now is 114.9 secs Computing kpt #: 251 total cpu time spent up to now is 115.2 secs Computing kpt #: 252 total cpu time spent up to now is 115.5 secs Computing kpt #: 253 total cpu time spent up to now is 115.8 secs Computing kpt #: 254 total cpu time spent up to now is 116.1 secs Computing kpt #: 255 total cpu time spent up to now is 116.3 secs Computing kpt #: 256 total cpu time spent up to now is 116.6 secs Computing kpt #: 257 total cpu time spent up to now is 116.8 secs Computing kpt #: 258 total cpu time spent up to now is 117.1 secs Computing kpt #: 259 total cpu time spent up to now is 117.3 secs Computing kpt #: 260 total cpu time spent up to now is 117.6 secs Computing kpt #: 261 total cpu time spent up to now is 117.8 secs Computing kpt #: 262 total cpu time spent up to now is 118.1 secs Computing kpt #: 263 total cpu time spent up to now is 118.3 secs Computing kpt #: 264 total cpu time spent up to now is 118.6 secs Computing kpt #: 265 total cpu time spent up to now is 118.8 secs Computing kpt #: 266 total cpu time spent up to now is 119.1 secs Computing kpt #: 267 total cpu time spent up to now is 119.4 secs Computing kpt #: 268 total cpu time spent up to now is 119.8 secs Computing kpt #: 269 total cpu time spent up to now is 120.1 secs Computing kpt #: 270 total cpu time spent up to now is 120.4 secs Computing kpt #: 271 total cpu time spent up to now is 120.8 secs Computing kpt #: 272 total cpu time spent up to now is 121.1 secs Computing kpt #: 273 total cpu time spent up to now is 121.5 secs Computing kpt #: 274 total cpu time spent up to now is 122.2 secs Computing kpt #: 275 total cpu time spent up to now is 122.6 secs Computing kpt #: 276 total cpu time spent up to now is 122.9 secs Computing kpt #: 277 total cpu time spent up to now is 123.1 secs Computing kpt #: 278 total cpu time spent up to now is 123.4 secs Computing kpt #: 279 total cpu time spent up to now is 123.6 secs Computing kpt #: 280 total cpu time spent up to now is 123.9 secs Computing kpt #: 281 total cpu time spent up to now is 124.1 secs Computing kpt #: 282 total cpu time spent up to now is 124.4 secs Computing kpt #: 283 total cpu time spent up to now is 124.6 secs Computing kpt #: 284 total cpu time spent up to now is 124.9 secs Computing kpt #: 285 total cpu time spent up to now is 125.2 secs Computing kpt #: 286 total cpu time spent up to now is 125.4 secs Computing kpt #: 287 total cpu time spent up to now is 125.8 secs Computing kpt #: 288 total cpu time spent up to now is 126.1 secs Computing kpt #: 289 total cpu time spent up to now is 127.1 secs Computing kpt #: 290 total cpu time spent up to now is 128.0 secs Computing kpt #: 291 total cpu time spent up to now is 128.4 secs Computing kpt #: 292 total cpu time spent up to now is 128.9 secs Computing kpt #: 293 total cpu time spent up to now is 129.4 secs Computing kpt #: 294 total cpu time spent up to now is 129.7 secs Computing kpt #: 295 total cpu time spent up to now is 129.9 secs Computing kpt #: 296 total cpu time spent up to now is 130.2 secs Computing kpt #: 297 total cpu time spent up to now is 130.4 secs Computing kpt #: 298 total cpu time spent up to now is 130.7 secs Computing kpt #: 299 total cpu time spent up to now is 130.9 secs Computing kpt #: 300 total cpu time spent up to now is 131.2 secs Computing kpt #: 301 total cpu time spent up to now is 131.4 secs Computing kpt #: 302 total cpu time spent up to now is 131.7 secs Computing kpt #: 303 total cpu time spent up to now is 132.0 secs Computing kpt #: 304 total cpu time spent up to now is 132.2 secs Computing kpt #: 305 total cpu time spent up to now is 132.5 secs Computing kpt #: 306 total cpu time spent up to now is 132.8 secs Computing kpt #: 307 total cpu time spent up to now is 133.2 secs Computing kpt #: 308 total cpu time spent up to now is 133.5 secs Computing kpt #: 309 total cpu time spent up to now is 133.8 secs Computing kpt #: 310 total cpu time spent up to now is 134.0 secs Computing kpt #: 311 total cpu time spent up to now is 134.3 secs Computing kpt #: 312 total cpu time spent up to now is 134.6 secs Computing kpt #: 313 total cpu time spent up to now is 134.8 secs Computing kpt #: 314 total cpu time spent up to now is 135.1 secs Computing kpt #: 315 total cpu time spent up to now is 135.4 secs Computing kpt #: 316 total cpu time spent up to now is 135.7 secs Computing kpt #: 317 total cpu time spent up to now is 136.1 secs Computing kpt #: 318 total cpu time spent up to now is 136.4 secs Computing kpt #: 319 total cpu time spent up to now is 136.7 secs Computing kpt #: 320 total cpu time spent up to now is 136.9 secs Computing kpt #: 321 total cpu time spent up to now is 137.2 secs Computing kpt #: 322 total cpu time spent up to now is 137.5 secs Computing kpt #: 323 total cpu time spent up to now is 137.7 secs Computing kpt #: 324 total cpu time spent up to now is 138.0 secs Computing kpt #: 325 total cpu time spent up to now is 138.2 secs Computing kpt #: 326 total cpu time spent up to now is 138.5 secs Computing kpt #: 327 total cpu time spent up to now is 138.7 secs Computing kpt #: 328 total cpu time spent up to now is 138.9 secs Computing kpt #: 329 total cpu time spent up to now is 139.2 secs Computing kpt #: 330 total cpu time spent up to now is 139.4 secs Computing kpt #: 331 total cpu time spent up to now is 139.7 secs Computing kpt #: 332 total cpu time spent up to now is 139.9 secs Computing kpt #: 333 total cpu time spent up to now is 140.2 secs Computing kpt #: 334 total cpu time spent up to now is 140.4 secs Computing kpt #: 335 total cpu time spent up to now is 140.7 secs Computing kpt #: 336 total cpu time spent up to now is 141.0 secs Computing kpt #: 337 total cpu time spent up to now is 141.2 secs Computing kpt #: 338 total cpu time spent up to now is 141.5 secs Computing kpt #: 339 total cpu time spent up to now is 142.2 secs Computing kpt #: 340 total cpu time spent up to now is 142.5 secs Computing kpt #: 341 total cpu time spent up to now is 142.8 secs Computing kpt #: 342 total cpu time spent up to now is 143.1 secs Computing kpt #: 343 total cpu time spent up to now is 143.5 secs Computing kpt #: 344 total cpu time spent up to now is 143.7 secs Computing kpt #: 345 total cpu time spent up to now is 144.0 secs Computing kpt #: 346 total cpu time spent up to now is 144.3 secs Computing kpt #: 347 total cpu time spent up to now is 144.5 secs Computing kpt #: 348 total cpu time spent up to now is 144.8 secs Computing kpt #: 349 total cpu time spent up to now is 145.1 secs Computing kpt #: 350 total cpu time spent up to now is 145.3 secs Computing kpt #: 351 total cpu time spent up to now is 145.6 secs Computing kpt #: 352 total cpu time spent up to now is 145.8 secs Computing kpt #: 353 total cpu time spent up to now is 146.1 secs Computing kpt #: 354 total cpu time spent up to now is 146.3 secs Computing kpt #: 355 total cpu time spent up to now is 147.0 secs Computing kpt #: 356 total cpu time spent up to now is 147.4 secs Computing kpt #: 357 total cpu time spent up to now is 147.7 secs Computing kpt #: 358 total cpu time spent up to now is 147.9 secs Computing kpt #: 359 total cpu time spent up to now is 148.3 secs Computing kpt #: 360 total cpu time spent up to now is 148.8 secs Computing kpt #: 361 total cpu time spent up to now is 149.1 secs Computing kpt #: 362 total cpu time spent up to now is 149.4 secs Computing kpt #: 363 total cpu time spent up to now is 149.7 secs Computing kpt #: 364 total cpu time spent up to now is 150.1 secs Computing kpt #: 365 total cpu time spent up to now is 150.5 secs Computing kpt #: 366 total cpu time spent up to now is 150.8 secs Computing kpt #: 367 total cpu time spent up to now is 151.1 secs Computing kpt #: 368 total cpu time spent up to now is 151.6 secs Computing kpt #: 369 total cpu time spent up to now is 152.0 secs ethr = 5.56E-11, avg # of iterations = 14.6 total cpu time spent up to now is 152.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -7.7264 -7.7264 -1.0800 -1.0800 -1.0800 -1.0800 -0.8612 -0.8612 -0.5402 -0.5402 -0.5402 -0.5402 5.2629 5.2629 5.6437 5.6437 5.6437 5.6437 6.7889 6.7889 11.2100 11.2100 11.3651 11.3651 11.3651 11.3651 k = 0.0089-0.0052 0.0073 ( 1547 PWs) bands (ev): -7.7257 -7.7257 -1.0805 -1.0805 -1.0789 -1.0789 -0.8609 -0.8609 -0.5409 -0.5409 -0.5390 -0.5390 5.2573 5.2573 5.6318 5.6318 5.6411 5.6411 6.8047 6.8047 11.2109 11.2109 11.3630 11.3630 11.3687 11.3687 k = 0.0179-0.0103 0.0146 ( 1531 PWs) bands (ev): -7.7236 -7.7236 -1.0810 -1.0810 -1.0778 -1.0778 -0.8605 -0.8605 -0.5418 -0.5418 -0.5379 -0.5379 5.2403 5.2403 5.5989 5.5989 5.6334 5.6334 6.8499 6.8499 11.2120 11.2120 11.3583 11.3583 11.3794 11.3794 k = 0.0268-0.0155 0.0219 ( 1535 PWs) bands (ev): -7.7201 -7.7201 -1.0814 -1.0814 -1.0766 -1.0766 -0.8601 -0.8601 -0.5428 -0.5428 -0.5370 -0.5370 5.2103 5.2103 5.5515 5.5515 5.6206 5.6206 6.9193 6.9193 11.2089 11.2089 11.3558 11.3558 11.3973 11.3973 k = 0.0357-0.0206 0.0292 ( 1543 PWs) bands (ev): -7.7152 -7.7152 -1.0818 -1.0818 -1.0752 -1.0752 -0.8596 -0.8596 -0.5439 -0.5439 -0.5360 -0.5360 5.1658 5.1658 5.4972 5.4972 5.6028 5.6028 7.0070 7.0070 11.1947 11.1947 11.3627 11.3627 11.4222 11.4222 k = 0.0446-0.0258 0.0365 ( 1543 PWs) bands (ev): -7.7089 -7.7089 -1.0820 -1.0820 -1.0736 -1.0736 -0.8588 -0.8588 -0.5449 -0.5449 -0.5350 -0.5350 5.1055 5.1055 5.4424 5.4424 5.5803 5.5803 7.1079 7.1079 11.1662 11.1662 11.3830 11.3830 11.4539 11.4539 k = 0.0536-0.0309 0.0437 ( 1543 PWs) bands (ev): -7.7013 -7.7013 -1.0821 -1.0821 -1.0717 -1.0717 -0.8578 -0.8578 -0.5461 -0.5461 -0.5340 -0.5340 5.0301 5.0301 5.3904 5.3904 5.5532 5.5532 7.2183 7.2183 11.1247 11.1247 11.4156 11.4156 11.4923 11.4923 k = 0.0625-0.0361 0.0510 ( 1551 PWs) bands (ev): -7.6922 -7.6922 -1.0822 -1.0822 -1.0697 -1.0697 -0.8567 -0.8567 -0.5472 -0.5472 -0.5330 -0.5330 4.9421 4.9421 5.3413 5.3413 5.5218 5.5218 7.3353 7.3353 11.0732 11.0732 11.4584 11.4584 11.5372 11.5372 k = 0.0714-0.0412 0.0583 ( 1551 PWs) bands (ev): -7.6819 -7.6819 -1.0822 -1.0822 -1.0674 -1.0674 -0.8553 -0.8553 -0.5484 -0.5484 -0.5319 -0.5319 4.8448 4.8448 5.2941 5.2941 5.4863 5.4863 7.4570 7.4570 11.0141 11.0141 11.5096 11.5096 11.5883 11.5883 k = 0.0804-0.0464 0.0656 ( 1551 PWs) bands (ev): -7.6702 -7.6702 -1.0821 -1.0821 -1.0649 -1.0649 -0.8538 -0.8538 -0.5497 -0.5497 -0.5307 -0.5307 4.7409 4.7409 5.2474 5.2474 5.4470 5.4470 7.5819 7.5819 10.9490 10.9490 11.5683 11.5683 11.6455 11.6455 k = 0.0893-0.0515 0.0729 ( 1551 PWs) bands (ev): -7.6572 -7.6572 -1.0819 -1.0819 -1.0622 -1.0622 -0.8520 -0.8520 -0.5510 -0.5510 -0.5295 -0.5295 4.6326 4.6326 5.2002 5.2002 5.4043 5.4043 7.7088 7.7088 10.8790 10.8790 11.6336 11.6336 11.7084 11.7084 k = 0.0982-0.0567 0.0802 ( 1547 PWs) bands (ev): -7.6429 -7.6429 -1.0817 -1.0817 -1.0592 -1.0592 -0.8500 -0.8500 -0.5523 -0.5523 -0.5282 -0.5282 4.5216 4.5216 5.1518 5.1518 5.3584 5.3584 7.8370 7.8370 10.8053 10.8053 11.7050 11.7050 11.7769 11.7769 k = 0.1071-0.0619 0.0875 ( 1547 PWs) bands (ev): -7.6274 -7.6274 -1.0814 -1.0814 -1.0560 -1.0560 -0.8478 -0.8478 -0.5536 -0.5536 -0.5269 -0.5269 4.4087 4.4087 5.1020 5.1020 5.3097 5.3097 7.9655 7.9655 10.7286 10.7286 11.7821 11.7821 11.8505 11.8505 k = 0.1161-0.0670 0.0948 ( 1547 PWs) bands (ev): -7.6107 -7.6107 -1.0811 -1.0811 -1.0525 -1.0525 -0.8454 -0.8454 -0.5550 -0.5550 -0.5255 -0.5255 4.2948 4.2948 5.0507 5.0507 5.2584 5.2584 8.0937 8.0937 10.6498 10.6498 11.8645 11.8645 11.9292 11.9292 k = 0.1250-0.0722 0.1021 ( 1547 PWs) bands (ev): -7.5928 -7.5928 -1.0808 -1.0808 -1.0489 -1.0489 -0.8428 -0.8428 -0.5564 -0.5564 -0.5240 -0.5240 4.1804 4.1804 4.9978 4.9978 5.2049 5.2049 8.2209 8.2209 10.5693 10.5693 11.9517 11.9517 12.0125 12.0125 k = 0.1339-0.0773 0.1094 ( 1555 PWs) bands (ev): -7.5738 -7.5738 -1.0804 -1.0804 -1.0450 -1.0450 -0.8400 -0.8400 -0.5579 -0.5579 -0.5225 -0.5225 4.0659 4.0659 4.9435 4.9435 5.1494 5.1494 8.3465 8.3465 10.4878 10.4878 12.0436 12.0436 12.1002 12.1002 k = 0.1429-0.0825 0.1166 ( 1555 PWs) bands (ev): -7.5536 -7.5536 -1.0800 -1.0800 -1.0409 -1.0409 -0.8369 -0.8369 -0.5593 -0.5593 -0.5209 -0.5209 3.9516 3.9516 4.8879 4.8879 5.0922 5.0922 8.4696 8.4696 10.4057 10.4057 12.1396 12.1396 12.1922 12.1922 k = 0.1518-0.0876 0.1239 ( 1555 PWs) bands (ev): -7.5324 -7.5324 -1.0795 -1.0795 -1.0365 -1.0365 -0.8336 -0.8336 -0.5607 -0.5607 -0.5192 -0.5192 3.8377 3.8377 4.8311 4.8311 5.0337 5.0337 8.5898 8.5898 10.3235 10.3235 12.2397 12.2397 12.2881 12.2881 k = 0.1607-0.0928 0.1312 ( 1559 PWs) bands (ev): -7.5102 -7.5102 -1.0790 -1.0790 -1.0319 -1.0319 -0.8301 -0.8301 -0.5621 -0.5621 -0.5174 -0.5174 3.7243 3.7243 4.7733 4.7733 4.9741 4.9741 8.7060 8.7060 10.2414 10.2414 12.3434 12.3434 12.3877 12.3877 k = 0.1696-0.0979 0.1385 ( 1559 PWs) bands (ev): -7.4870 -7.4870 -1.0783 -1.0783 -1.0271 -1.0271 -0.8263 -0.8263 -0.5634 -0.5634 -0.5155 -0.5155 3.6116 3.6116 4.7147 4.7147 4.9135 4.9135 8.8177 8.8177 10.1599 10.1599 12.4505 12.4505 12.4908 12.4908 k = 0.1786-0.1031 0.1458 ( 1559 PWs) bands (ev): -7.4630 -7.4630 -1.0776 -1.0776 -1.0220 -1.0220 -0.8224 -0.8224 -0.5647 -0.5647 -0.5135 -0.5135 3.4998 3.4998 4.6556 4.6556 4.8524 4.8524 8.9239 8.9239 10.0792 10.0792 12.5608 12.5608 12.5972 12.5972 k = 0.1875-0.1083 0.1531 ( 1559 PWs) bands (ev): -7.4380 -7.4380 -1.0769 -1.0769 -1.0168 -1.0168 -0.8182 -0.8182 -0.5659 -0.5659 -0.5114 -0.5114 3.3888 3.3888 4.5960 4.5960 4.7908 4.7908 9.0237 9.0237 9.9995 9.9995 12.6740 12.6740 12.7067 12.7067 k = 0.1964-0.1134 0.1604 ( 1559 PWs) bands (ev): -7.4123 -7.4123 -1.0760 -1.0760 -1.0113 -1.0113 -0.8138 -0.8138 -0.5670 -0.5670 -0.5092 -0.5092 3.2789 3.2789 4.5361 4.5361 4.7289 4.7289 9.1162 9.1162 9.9213 9.9213 12.7899 12.7899 12.8192 12.8192 k = 0.2054-0.1186 0.1677 ( 1559 PWs) bands (ev): -7.3859 -7.3859 -1.0751 -1.0751 -1.0056 -1.0056 -0.8093 -0.8093 -0.5680 -0.5680 -0.5069 -0.5069 3.1700 3.1700 4.4762 4.4762 4.6671 4.6671 9.2004 9.2004 9.8446 9.8446 12.9082 12.9082 12.9345 12.9345 k = 0.2143-0.1237 0.1750 ( 1571 PWs) bands (ev): -7.3588 -7.3588 -1.0742 -1.0742 -0.9997 -0.9997 -0.8047 -0.8047 -0.5689 -0.5689 -0.5046 -0.5046 3.0621 3.0621 4.4164 4.4164 4.6054 4.6054 9.2754 9.2754 9.7700 9.7700 13.0286 13.0286 13.0524 13.0524 k = 0.2232-0.1289 0.1823 ( 1571 PWs) bands (ev): -7.3311 -7.3311 -1.0730 -1.0730 -0.9936 -0.9936 -0.7998 -0.7998 -0.5696 -0.5696 -0.5021 -0.5021 2.9555 2.9555 4.3568 4.3568 4.5441 4.5441 9.3398 9.3398 9.6980 9.6980 13.1510 13.1510 13.1728 13.1728 k = 0.2321-0.1340 0.1895 ( 1587 PWs) bands (ev): -7.3028 -7.3028 -1.0719 -1.0719 -0.9874 -0.9874 -0.7950 -0.7950 -0.5702 -0.5702 -0.4995 -0.4995 2.8501 2.8501 4.2976 4.2976 4.4832 4.4832 9.3918 9.3918 9.6302 9.6302 13.2747 13.2747 13.2956 13.2956 k = 0.2411-0.1392 0.1968 ( 1587 PWs) bands (ev): -7.2742 -7.2742 -1.0705 -1.0705 -0.9808 -0.9808 -0.7899 -0.7899 -0.5705 -0.5705 -0.4967 -0.4967 2.7460 2.7460 4.2390 4.2390 4.4231 4.4231 9.4263 9.4263 9.5713 9.5713 13.3996 13.3996 13.4207 13.4207 k = 0.2500-0.1443 0.2041 ( 1587 PWs) bands (ev): -7.2452 -7.2452 -1.0691 -1.0691 -0.9740 -0.9740 -0.7848 -0.7848 -0.5706 -0.5706 -0.4938 -0.4938 2.6432 2.6432 4.1811 4.1811 4.3637 4.3637 9.4269 9.4269 9.5377 9.5377 13.5244 13.5244 13.5477 13.5477 k = 0.2589-0.1495 0.2114 ( 1587 PWs) bands (ev): -7.2159 -7.2159 -1.0675 -1.0675 -0.9670 -0.9670 -0.7796 -0.7796 -0.5704 -0.5704 -0.4907 -0.4907 2.5417 2.5417 4.1240 4.1240 4.3052 4.3052 9.3862 9.3862 9.5371 9.5371 13.6465 13.6465 13.6762 13.6762 k = 0.2679-0.1546 0.2187 ( 1587 PWs) bands (ev): -7.1864 -7.1864 -1.0658 -1.0658 -0.9598 -0.9598 -0.7744 -0.7744 -0.5700 -0.5700 -0.4875 -0.4875 2.4418 2.4418 4.0679 4.0679 4.2478 4.2478 9.3301 9.3301 9.5439 9.5439 13.7561 13.7561 13.8055 13.8055 k = 0.2768-0.1598 0.2260 ( 1572 PWs) bands (ev): -7.1568 -7.1568 -1.0639 -1.0639 -0.9523 -0.9523 -0.7691 -0.7691 -0.5691 -0.5691 -0.4841 -0.4841 2.3434 2.3434 4.0128 4.0128 4.1916 4.1916 9.2714 9.2714 9.5463 9.5463 13.8394 13.8394 13.9353 13.9353 k = 0.2857-0.1650 0.2333 ( 1572 PWs) bands (ev): -7.1272 -7.1272 -1.0620 -1.0620 -0.9447 -0.9447 -0.7640 -0.7640 -0.5680 -0.5680 -0.4805 -0.4805 2.2465 2.2465 3.9589 3.9589 4.1367 4.1367 9.2131 9.2131 9.5417 9.5417 13.9116 13.9116 14.0664 14.0664 k = 0.2946-0.1701 0.2406 ( 1572 PWs) bands (ev): -7.0977 -7.0977 -1.0600 -1.0600 -0.9369 -0.9369 -0.7589 -0.7589 -0.5666 -0.5666 -0.4767 -0.4767 2.1513 2.1513 3.9064 3.9064 4.0832 4.0832 9.1563 9.1563 9.5303 9.5303 13.9884 13.9884 14.1994 14.1994 k = 0.3036-0.1753 0.2479 ( 1580 PWs) bands (ev): -7.0684 -7.0684 -1.0580 -1.0580 -0.9289 -0.9289 -0.7541 -0.7541 -0.5649 -0.5649 -0.4727 -0.4727 2.0578 2.0578 3.8552 3.8552 4.0312 4.0312 9.1014 9.1014 9.5127 9.5127 14.0738 14.0738 14.3340 14.3340 k = 0.3125-0.1804 0.2552 ( 1580 PWs) bands (ev): -7.0394 -7.0394 -1.0559 -1.0559 -0.9206 -0.9206 -0.7493 -0.7493 -0.5627 -0.5627 -0.4684 -0.4684 1.9662 1.9662 3.8056 3.8056 3.9808 3.9808 9.0486 9.0486 9.4898 9.4898 14.1677 14.1677 14.4699 14.4699 k = 0.3214-0.1856 0.2624 ( 1580 PWs) bands (ev): -7.0108 -7.0108 -1.0537 -1.0537 -0.9122 -0.9122 -0.7447 -0.7447 -0.5603 -0.5603 -0.4639 -0.4639 1.8765 1.8765 3.7576 3.7576 3.9321 3.9321 8.9980 8.9980 9.4625 9.4625 14.2695 14.2695 14.6068 14.6068 k = 0.3304-0.1907 0.2697 ( 1580 PWs) bands (ev): -6.9827 -6.9827 -1.0515 -1.0515 -0.9035 -0.9035 -0.7404 -0.7404 -0.5574 -0.5574 -0.4589 -0.4589 1.7889 1.7889 3.7112 3.7112 3.8852 3.8852 8.9497 8.9497 9.4318 9.4318 14.3781 14.3781 14.7445 14.7445 k = 0.3393-0.1959 0.2770 ( 1580 PWs) bands (ev): -6.9552 -6.9552 -1.0493 -1.0493 -0.8947 -0.8947 -0.7362 -0.7362 -0.5543 -0.5543 -0.4537 -0.4537 1.7034 1.7034 3.6667 3.6667 3.8402 3.8402 8.9038 8.9038 9.3985 9.3985 14.4925 14.4925 14.8827 14.8827 k = 0.3482-0.2010 0.2843 ( 1580 PWs) bands (ev): -6.9284 -6.9284 -1.0471 -1.0471 -0.8858 -0.8858 -0.7324 -0.7324 -0.5509 -0.5509 -0.4480 -0.4480 1.6202 1.6202 3.6241 3.6241 3.7971 3.7971 8.8603 8.8603 9.3635 9.3635 14.6115 14.6115 15.0213 15.0213 k = 0.3571-0.2062 0.2916 ( 1580 PWs) bands (ev): -6.9024 -6.9024 -1.0449 -1.0449 -0.8767 -0.8767 -0.7288 -0.7288 -0.5473 -0.5473 -0.4419 -0.4419 1.5394 1.5394 3.5834 3.5834 3.7560 3.7560 8.8192 8.8192 9.3275 9.3275 14.7339 14.7339 15.1599 15.1599 k = 0.3661-0.2114 0.2989 ( 1580 PWs) bands (ev): -6.8774 -6.8774 -1.0428 -1.0428 -0.8676 -0.8676 -0.7255 -0.7255 -0.5435 -0.5435 -0.4353 -0.4353 1.4613 1.4613 3.5447 3.5447 3.7171 3.7171 8.7805 8.7805 9.2911 9.2911 14.8588 14.8588 15.2982 15.2982 k = 0.3750-0.2165 0.3062 ( 1576 PWs) bands (ev): -6.8533 -6.8533 -1.0407 -1.0407 -0.8585 -0.8585 -0.7225 -0.7225 -0.5395 -0.5395 -0.4282 -0.4282 1.3859 1.3859 3.5082 3.5082 3.6803 3.6803 8.7444 8.7444 9.2550 9.2550 14.9850 14.9850 15.4359 15.4359 k = 0.3839-0.2217 0.3135 ( 1584 PWs) bands (ev): -6.8304 -6.8304 -1.0389 -1.0389 -0.8494 -0.8494 -0.7198 -0.7198 -0.5355 -0.5355 -0.4206 -0.4206 1.3135 1.3135 3.4739 3.4739 3.6458 3.6458 8.7107 8.7107 9.2196 9.2196 15.1113 15.1113 15.5724 15.5724 k = 0.3929-0.2268 0.3208 ( 1584 PWs) bands (ev): -6.8088 -6.8088 -1.0370 -1.0370 -0.8405 -0.8405 -0.7175 -0.7175 -0.5316 -0.5316 -0.4124 -0.4124 1.2443 1.2443 3.4418 3.4418 3.6136 3.6136 8.6795 8.6795 9.1854 9.1854 15.2367 15.2367 15.7072 15.7072 k = 0.4018-0.2320 0.3281 ( 1592 PWs) bands (ev): -6.7884 -6.7884 -1.0353 -1.0353 -0.8318 -0.8318 -0.7155 -0.7155 -0.5278 -0.5278 -0.4037 -0.4037 1.1786 1.1786 3.4120 3.4120 3.5837 3.5837 8.6508 8.6508 9.1528 9.1528 15.3601 15.3601 15.8398 15.8398 k = 0.4107-0.2371 0.3353 ( 1592 PWs) bands (ev): -6.7695 -6.7695 -1.0337 -1.0337 -0.8233 -0.8233 -0.7137 -0.7137 -0.5241 -0.5241 -0.3946 -0.3946 1.1167 1.1167 3.3846 3.3846 3.5563 3.5563 8.6246 8.6246 9.1221 9.1221 15.4801 15.4801 15.9692 15.9692 k = 0.4196-0.2423 0.3426 ( 1592 PWs) bands (ev): -6.7521 -6.7521 -1.0323 -1.0323 -0.8152 -0.8152 -0.7123 -0.7123 -0.5206 -0.5206 -0.3851 -0.3851 1.0588 1.0588 3.3596 3.3596 3.5313 3.5313 8.6009 8.6009 9.0936 9.0936 15.5956 15.5956 16.0945 16.0945 k = 0.4286-0.2474 0.3499 ( 1592 PWs) bands (ev): -6.7362 -6.7362 -1.0309 -1.0309 -0.8075 -0.8075 -0.7112 -0.7112 -0.5174 -0.5174 -0.3755 -0.3755 1.0053 1.0053 3.3372 3.3372 3.5088 3.5088 8.5797 8.5797 9.0675 9.0675 15.7051 15.7051 16.2145 16.2145 k = 0.4375-0.2526 0.3572 ( 1592 PWs) bands (ev): -6.7221 -6.7221 -1.0297 -1.0297 -0.8004 -0.8004 -0.7103 -0.7103 -0.5145 -0.5145 -0.3659 -0.3659 0.9566 0.9566 3.3172 3.3172 3.4889 3.4889 8.5611 8.5611 9.0440 9.0440 15.8071 15.8071 16.3279 16.3279 k = 0.4464-0.2577 0.3645 ( 1584 PWs) bands (ev): -6.7097 -6.7097 -1.0287 -1.0287 -0.7939 -0.7939 -0.7096 -0.7096 -0.5118 -0.5118 -0.3566 -0.3566 0.9131 0.9131 3.2998 3.2998 3.4715 3.4715 8.5449 8.5449 9.0234 9.0234 15.9002 15.9002 16.4329 16.4329 k = 0.4554-0.2629 0.3718 ( 1588 PWs) bands (ev): -6.6991 -6.6991 -1.0279 -1.0279 -0.7882 -0.7882 -0.7093 -0.7093 -0.5097 -0.5097 -0.3479 -0.3479 0.8753 0.8753 3.2851 3.2851 3.4568 3.4568 8.5312 8.5312 9.0057 9.0057 15.9828 15.9828 16.5277 16.5277 k = 0.4643-0.2681 0.3791 ( 1588 PWs) bands (ev): -6.6903 -6.6903 -1.0272 -1.0272 -0.7834 -0.7834 -0.7091 -0.7091 -0.5078 -0.5078 -0.3401 -0.3401 0.8435 0.8435 3.2729 3.2729 3.4447 3.4447 8.5200 8.5200 8.9910 8.9910 16.0531 16.0531 16.6100 16.6100 k = 0.4732-0.2732 0.3864 ( 1588 PWs) bands (ev): -6.6834 -6.6834 -1.0266 -1.0266 -0.7795 -0.7795 -0.7090 -0.7090 -0.5064 -0.5064 -0.3336 -0.3336 0.8183 0.8183 3.2635 3.2635 3.4352 3.4352 8.5113 8.5113 8.9795 8.9795 16.1098 16.1098 16.6776 16.6776 k = 0.4821-0.2784 0.3937 ( 1588 PWs) bands (ev): -6.6785 -6.6785 -1.0262 -1.0262 -0.7766 -0.7766 -0.7090 -0.7090 -0.5054 -0.5054 -0.3287 -0.3287 0.8000 0.8000 3.2567 3.2567 3.4285 3.4285 8.5051 8.5051 8.9713 8.9713 16.1514 16.1514 16.7280 16.7280 k = 0.4911-0.2835 0.4010 ( 1588 PWs) bands (ev): -6.6756 -6.6756 -1.0260 -1.0260 -0.7749 -0.7749 -0.7090 -0.7090 -0.5048 -0.5048 -0.3257 -0.3257 0.7888 0.7888 3.2527 3.2527 3.4244 3.4244 8.5014 8.5014 8.9663 8.9663 16.1768 16.1768 16.7593 16.7593 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -6.6746 -6.6746 -1.0259 -1.0259 -0.7743 -0.7743 -0.7090 -0.7090 -0.5046 -0.5046 -0.3246 -0.3246 0.7851 0.7851 3.2513 3.2513 3.4231 3.4231 8.5001 8.5001 8.9647 8.9647 16.1853 16.1853 16.7699 16.7699 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -6.6746 -6.6746 -1.0259 -1.0259 -0.7743 -0.7743 -0.7090 -0.7090 -0.5046 -0.5046 -0.3246 -0.3246 0.7851 0.7851 3.2513 3.2513 3.4231 3.4231 8.5001 8.5001 8.9647 8.9647 16.1853 16.1853 16.7699 16.7699 k = 0.5000-0.2784 0.4155 ( 1588 PWs) bands (ev): -6.6746 -6.6745 -1.0287 -1.0226 -0.7810 -0.7680 -0.7124 -0.7049 -0.5100 -0.4993 -0.3258 -0.3230 0.7827 0.7878 3.2458 3.2533 3.4203 3.4220 8.5042 8.5061 8.9663 8.9725 16.1557 16.1923 16.7403 16.7615 k = 0.5000-0.2681 0.4228 ( 1588 PWs) bands (ev): -6.6746 -6.6744 -1.0310 -1.0187 -0.7879 -0.7626 -0.7148 -0.7002 -0.5156 -0.4944 -0.3266 -0.3209 0.7806 0.7907 3.2368 3.2518 3.4138 3.4172 8.5181 8.5219 8.9773 8.9896 16.1070 16.1743 16.6983 16.7085 k = 0.5000-0.2577 0.4301 ( 1586 PWs) bands (ev): -6.6746 -6.6742 -1.0327 -1.0143 -0.7950 -0.7582 -0.7158 -0.6950 -0.5214 -0.4897 -0.3269 -0.3182 0.7787 0.7939 3.2244 3.2469 3.4037 3.4087 8.5419 8.5474 8.9976 9.0159 16.0427 16.1317 16.6267 16.6305 k = 0.5000-0.2474 0.4374 ( 1584 PWs) bands (ev): -6.6746 -6.6740 -1.0339 -1.0094 -0.8022 -0.7555 -0.7152 -0.6895 -0.5272 -0.4854 -0.3268 -0.3151 0.7771 0.7974 3.2088 3.2388 3.3902 3.3967 8.5753 8.5826 9.0270 9.0514 15.9654 16.0675 16.5194 16.5342 k = 0.5000-0.2371 0.4447 ( 1582 PWs) bands (ev): -6.6745 -6.6738 -1.0346 -1.0040 -0.8093 -0.7543 -0.7127 -0.6837 -0.5331 -0.4815 -0.3263 -0.3114 0.7758 0.8011 3.1902 3.2276 3.3736 3.3812 8.6182 8.6273 9.0653 9.0956 15.8769 15.9854 16.3901 16.4132 k = 0.5000-0.2268 0.4520 ( 1578 PWs) bands (ev): -6.6744 -6.6736 -1.0349 -0.9982 -0.8164 -0.7546 -0.7088 -0.6775 -0.5389 -0.4779 -0.3255 -0.3073 0.7747 0.8051 3.1687 3.2136 3.3540 3.3627 8.6703 8.6810 9.1122 9.1483 15.7787 15.8888 16.2424 16.2720 k = 0.5000-0.2165 0.4593 ( 1578 PWs) bands (ev): -6.6743 -6.6733 -1.0347 -0.9919 -0.8234 -0.7557 -0.7040 -0.6711 -0.5447 -0.4748 -0.3244 -0.3026 0.7738 0.8093 3.1447 3.1971 3.3319 3.3414 8.7313 8.7436 9.1673 9.2092 15.6717 15.7801 16.0798 16.1147 k = 0.5000-0.2062 0.4666 ( 1574 PWs) bands (ev): -6.6742 -6.6730 -1.0341 -0.9851 -0.8303 -0.7573 -0.6987 -0.6645 -0.5504 -0.4722 -0.3230 -0.2975 0.7732 0.8138 3.1185 3.1784 3.3076 3.3176 8.8008 8.8146 9.2304 9.2779 15.5567 15.6612 15.9053 15.9448 k = 0.5000-0.1959 0.4739 ( 1574 PWs) bands (ev): -6.6740 -6.6728 -1.0331 -0.9781 -0.8371 -0.7591 -0.6933 -0.6577 -0.5560 -0.4700 -0.3213 -0.2920 0.7728 0.8185 3.0904 3.1577 3.2815 3.2917 8.8786 8.8938 9.3009 9.3539 15.4345 15.5332 15.7217 15.7655 k = 0.5000-0.1856 0.4811 ( 1580 PWs) bands (ev): -6.6738 -6.6724 -1.0318 -0.9707 -0.8438 -0.7609 -0.6880 -0.6506 -0.5614 -0.4683 -0.3195 -0.2862 0.7725 0.8234 3.0607 3.1356 3.2539 3.2641 8.9643 8.9807 9.3784 9.4368 15.3055 15.3966 15.5317 15.5800 k = 0.5000-0.1753 0.4884 ( 1580 PWs) bands (ev): -6.6736 -6.6721 -1.0301 -0.9631 -0.8503 -0.7625 -0.6830 -0.6434 -0.5665 -0.4669 -0.3173 -0.2801 0.7725 0.8285 3.0298 3.1122 3.2254 3.2352 9.0573 9.0750 9.4623 9.5261 15.1698 15.2508 15.3377 15.3920 k = 0.5000-0.1650 0.4957 ( 1588 PWs) bands (ev): -6.6734 -6.6718 -1.0282 -0.9554 -0.8566 -0.7641 -0.6786 -0.6361 -0.5713 -0.4661 -0.3151 -0.2739 0.7726 0.8338 2.9981 3.0881 3.1962 3.2052 9.1573 9.1761 9.5522 9.6213 15.0259 15.0933 15.1437 15.2068 k = 0.5000-0.1546 0.5030 ( 1584 PWs) bands (ev): -6.6732 -6.6715 -1.0259 -0.9474 -0.8627 -0.7652 -0.6747 -0.6286 -0.5757 -0.4655 -0.3126 -0.2673 0.7729 0.8391 2.9660 3.0635 3.1668 3.1748 9.2638 9.2837 9.6475 9.7218 14.8681 14.9201 14.9575 15.0306 k = 0.5000-0.1443 0.5103 ( 1580 PWs) bands (ev): -6.6730 -6.6711 -1.0235 -0.9395 -0.8686 -0.7661 -0.6717 -0.6211 -0.5794 -0.4654 -0.3100 -0.2608 0.7734 0.8446 2.9338 3.0388 3.1374 3.1442 9.3764 9.3972 9.7475 9.8271 14.6883 14.7322 14.7891 14.8647 k = 0.5000-0.1340 0.5176 ( 1584 PWs) bands (ev): -6.6727 -6.6708 -1.0209 -0.9317 -0.8744 -0.7666 -0.6696 -0.6135 -0.5826 -0.4657 -0.3074 -0.2542 0.7739 0.8501 2.9019 3.0143 3.1086 3.1137 9.4945 9.5163 9.8516 9.9365 14.4931 14.5359 14.6340 14.7046 k = 0.5000-0.1237 0.5249 ( 1580 PWs) bands (ev): -6.6725 -6.6705 -1.0181 -0.9240 -0.8798 -0.7667 -0.6686 -0.6060 -0.5850 -0.4663 -0.3046 -0.2477 0.7746 0.8555 2.8706 2.9903 3.0805 3.0839 9.6177 9.6404 9.9591 10.0493 14.2925 14.3365 14.4839 14.5472 k = 0.5000-0.1134 0.5322 ( 1578 PWs) bands (ev): -6.6723 -6.6702 -1.0153 -0.9165 -0.8851 -0.7662 -0.6686 -0.5984 -0.5867 -0.4672 -0.3019 -0.2414 0.7753 0.8609 2.8402 2.9672 3.0535 3.0549 9.7452 9.7688 10.0692 10.1647 14.0911 14.1366 14.3362 14.3915 k = 0.5000-0.1031 0.5395 ( 1586 PWs) bands (ev): -6.6721 -6.6699 -1.0124 -0.9095 -0.8901 -0.7653 -0.6699 -0.5911 -0.5877 -0.4685 -0.2992 -0.2354 0.7761 0.8662 2.8113 2.9453 3.0272 3.0280 9.8763 9.9009 10.1810 10.2817 13.8909 13.9379 14.1908 14.2378 k = 0.5000-0.0928 0.5468 ( 1586 PWs) bands (ev): -6.6718 -6.6696 -1.0095 -0.9029 -0.8949 -0.7638 -0.6722 -0.5881 -0.5838 -0.4701 -0.2966 -0.2296 0.7769 0.8712 2.7839 2.9247 3.0010 3.0040 10.0100 10.0360 10.2935 10.3994 13.6932 13.7421 14.0484 14.0869 k = 0.5000-0.0825 0.5541 ( 1586 PWs) bands (ev): -6.6717 -6.6693 -1.0067 -0.8993 -0.8968 -0.7617 -0.6753 -0.5879 -0.5768 -0.4719 -0.2941 -0.2243 0.7777 0.8760 2.7585 2.9058 2.9766 2.9820 10.1453 10.1729 10.4057 10.5164 13.4994 13.5502 13.9105 13.9401 k = 0.5000-0.0722 0.5613 ( 1582 PWs) bands (ev): -6.6715 -6.6691 -1.0039 -0.9034 -0.8913 -0.7591 -0.6792 -0.5874 -0.5700 -0.4739 -0.2917 -0.2193 0.7785 0.8805 2.7354 2.8887 2.9544 2.9621 10.2803 10.3104 10.5162 10.6311 13.3110 13.3641 13.7786 13.7990 k = 0.5000-0.0619 0.5686 ( 1586 PWs) bands (ev): -6.6713 -6.6689 -1.0013 -0.9072 -0.8866 -0.7558 -0.6837 -0.5867 -0.5637 -0.4760 -0.2896 -0.2150 0.7793 0.8845 2.7148 2.8736 2.9345 2.9444 10.4127 10.4466 10.6238 10.7415 13.1298 13.1854 13.6548 13.6657 k = 0.5000-0.0515 0.5759 ( 1584 PWs) bands (ev): -6.6712 -6.6687 -0.9988 -0.9106 -0.8826 -0.7521 -0.6886 -0.5860 -0.5578 -0.4783 -0.2877 -0.2112 0.7799 0.8881 2.6969 2.8606 2.9172 2.9292 10.5388 10.5790 10.7273 10.8449 12.9583 13.0170 13.5415 13.5427 k = 0.5000-0.0412 0.5832 ( 1584 PWs) bands (ev): -6.6710 -6.6685 -0.9967 -0.9134 -0.8793 -0.7480 -0.6937 -0.5852 -0.5526 -0.4805 -0.2861 -0.2080 0.7805 0.8911 2.6819 2.8499 2.9026 2.9165 10.6533 10.7039 10.8255 10.9382 12.8003 12.8627 13.4333 13.4416 k = 0.5000-0.0309 0.5905 ( 1584 PWs) bands (ev): -6.6710 -6.6684 -0.9949 -0.9158 -0.8768 -0.7437 -0.6988 -0.5845 -0.5482 -0.4826 -0.2848 -0.2055 0.7810 0.8935 2.6701 2.8416 2.8911 2.9066 10.7495 10.8157 10.9161 11.0177 12.6612 12.7279 13.3413 13.3585 k = 0.5000-0.0206 0.5978 ( 1576 PWs) bands (ev): -6.6709 -6.6683 -0.9935 -0.9175 -0.8750 -0.7395 -0.7034 -0.5840 -0.5448 -0.4842 -0.2839 -0.2036 0.7813 0.8953 2.6616 2.8356 2.8827 2.8994 10.8214 10.9069 10.9937 11.0789 12.5493 12.6204 13.2710 13.2957 k = 0.5000-0.0103 0.6051 ( 1572 PWs) bands (ev): -6.6708 -6.6683 -0.9927 -0.9185 -0.8739 -0.7363 -0.7070 -0.5837 -0.5426 -0.4853 -0.2833 -0.2025 0.7816 0.8963 2.6564 2.8320 2.8777 2.8951 10.8654 10.9677 11.0482 11.1177 12.4750 12.5498 13.2268 13.2564 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -6.6708 -6.6682 -0.9924 -0.9188 -0.8735 -0.7349 -0.7083 -0.5835 -0.5418 -0.4857 -0.2831 -0.2021 0.7816 0.8967 2.6547 2.8308 2.8760 2.8936 10.8802 10.9893 11.0680 11.1311 12.4487 12.5250 13.2116 13.2430 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -6.6708 -6.6682 -0.9924 -0.9188 -0.8735 -0.7349 -0.7083 -0.5835 -0.5418 -0.4857 -0.2831 -0.2021 0.7816 0.8967 2.6547 2.8308 2.8760 2.8936 10.8802 10.9893 11.0680 11.1311 12.4487 12.5250 13.2116 13.2430 k = 0.4938 0.0108 0.6124 ( 1572 PWs) bands (ev): -6.6710 -6.6685 -0.9926 -0.9189 -0.8736 -0.7356 -0.7077 -0.5841 -0.5419 -0.4855 -0.2834 -0.2025 0.7816 0.8967 2.6503 2.8187 2.8802 2.9125 10.8631 10.9766 11.0548 11.1367 12.4597 12.5346 13.2248 13.2565 k = 0.4875 0.0217 0.6124 ( 1582 PWs) bands (ev): -6.6717 -6.6691 -0.9931 -0.9191 -0.8738 -0.7372 -0.7058 -0.5857 -0.5419 -0.4851 -0.2841 -0.2036 0.7816 0.8964 2.6379 2.7925 2.9028 2.9481 10.8082 10.9219 11.0422 11.1500 12.4949 12.5659 13.2610 13.2924 k = 0.4813 0.0325 0.6124 ( 1582 PWs) bands (ev): -6.6727 -6.6701 -0.9938 -0.9195 -0.8740 -0.7392 -0.7033 -0.5883 -0.5416 -0.4842 -0.2852 -0.2052 0.7813 0.8959 2.6199 2.7636 2.9387 2.9909 10.7210 10.8248 11.0443 11.1631 12.5538 12.6193 13.3151 13.3454 k = 0.4750 0.0433 0.6124 ( 1584 PWs) bands (ev): -6.6739 -6.6714 -0.9948 -0.9200 -0.8741 -0.7414 -0.7004 -0.5919 -0.5411 -0.4831 -0.2865 -0.2072 0.7806 0.8951 2.5989 2.7349 2.9837 3.0388 10.6110 10.7029 11.0506 11.1732 12.6328 12.6928 13.3833 13.4113 k = 0.4688 0.0541 0.6124 ( 1582 PWs) bands (ev): -6.6754 -6.6729 -0.9959 -0.9209 -0.8741 -0.7433 -0.6973 -0.5964 -0.5404 -0.4818 -0.2879 -0.2095 0.7796 0.8939 2.5767 2.7071 3.0352 3.0908 10.4862 10.5672 11.0565 11.1801 12.7277 12.7830 13.4623 13.4871 k = 0.4625 0.0650 0.6124 ( 1582 PWs) bands (ev): -6.6771 -6.6746 -0.9973 -0.9220 -0.8739 -0.7449 -0.6944 -0.6015 -0.5395 -0.4804 -0.2895 -0.2120 0.7781 0.8924 2.5543 2.6807 3.0914 3.1459 10.3527 10.4240 11.0608 11.1841 12.8350 12.8868 13.5495 13.5707 k = 0.4562 0.0758 0.6124 ( 1585 PWs) bands (ev): -6.6789 -6.6765 -0.9989 -0.9234 -0.8736 -0.7462 -0.6916 -0.6071 -0.5385 -0.4788 -0.2911 -0.2147 0.7763 0.8905 2.5323 2.6557 3.1510 3.2033 10.2152 10.2780 11.0635 11.1856 12.9518 13.0014 13.6429 13.6600 k = 0.4500 0.0866 0.6124 ( 1586 PWs) bands (ev): -6.6808 -6.6784 -1.0005 -0.9251 -0.8731 -0.7469 -0.6891 -0.6129 -0.5376 -0.4772 -0.2927 -0.2174 0.7742 0.8884 2.5112 2.6323 3.2127 3.2623 10.0771 10.1327 11.0646 11.1852 13.0761 13.1247 13.7404 13.7536 k = 0.4437 0.0974 0.6124 ( 1587 PWs) bands (ev): -6.6827 -6.6803 -1.0022 -0.9269 -0.8725 -0.7470 -0.6870 -0.6188 -0.5366 -0.4755 -0.2942 -0.2200 0.7718 0.8861 2.4913 2.6106 3.2754 3.3219 9.9414 9.9906 11.0643 11.1833 13.2064 13.2549 13.8400 13.8504 k = 0.4375 0.1083 0.6124 ( 1581 PWs) bands (ev): -6.6847 -6.6823 -1.0039 -0.9289 -0.8718 -0.7466 -0.6855 -0.6244 -0.5357 -0.4738 -0.2957 -0.2225 0.7693 0.8837 2.4727 2.5905 3.3381 3.3811 9.8103 9.8539 11.0631 11.1803 13.3415 13.3909 13.9396 13.9495 k = 0.4313 0.1191 0.6124 ( 1581 PWs) bands (ev): -6.6865 -6.6842 -1.0057 -0.9310 -0.8711 -0.7456 -0.6846 -0.6298 -0.5348 -0.4722 -0.2970 -0.2249 0.7667 0.8813 2.4556 2.5723 3.3998 3.4390 9.6858 9.7242 11.0612 11.1767 13.4804 13.5314 14.0370 14.0500 k = 0.4250 0.1299 0.6124 ( 1580 PWs) bands (ev): -6.6883 -6.6860 -1.0073 -0.9330 -0.8703 -0.7440 -0.6846 -0.6346 -0.5340 -0.4707 -0.2982 -0.2272 0.7641 0.8789 2.4402 2.5558 3.4592 3.4945 9.5696 9.6032 11.0587 11.1728 13.6224 13.6756 14.1315 14.1498 k = 0.4188 0.1407 0.6124 ( 1576 PWs) bands (ev): -6.6899 -6.6876 -1.0089 -0.9350 -0.8695 -0.7419 -0.6856 -0.6385 -0.5333 -0.4692 -0.2993 -0.2292 0.7617 0.8766 2.4263 2.5412 3.5153 3.5466 9.4632 9.4923 11.0561 11.1687 13.7664 13.8225 14.2217 14.2467 k = 0.4125 0.1516 0.6124 ( 1574 PWs) bands (ev): -6.6914 -6.6891 -1.0104 -0.9369 -0.8689 -0.7393 -0.6877 -0.6416 -0.5327 -0.4679 -0.3003 -0.2310 0.7593 0.8745 2.4143 2.5285 3.5671 3.5942 9.3680 9.3929 11.0534 11.1649 13.9116 13.9713 14.3062 14.3393 k = 0.4062 0.1624 0.6124 ( 1572 PWs) bands (ev): -6.6927 -6.6905 -1.0116 -0.9385 -0.8683 -0.7361 -0.6907 -0.6437 -0.5322 -0.4668 -0.3011 -0.2325 0.7573 0.8726 2.4040 2.5177 3.6135 3.6363 9.2853 9.3061 11.0509 11.1613 14.0562 14.1208 14.3830 14.4265 k = 0.4000 0.1732 0.6124 ( 1569 PWs) bands (ev): -6.6938 -6.6916 -1.0127 -0.9400 -0.8677 -0.7326 -0.6946 -0.6451 -0.5318 -0.4657 -0.3018 -0.2338 0.7555 0.8710 2.3955 2.5088 3.6535 3.6719 9.2162 9.2330 11.0486 11.1582 14.1974 14.2690 14.4508 14.5082 k = 0.3937 0.1840 0.6124 ( 1571 PWs) bands (ev): -6.6947 -6.6925 -1.0136 -0.9411 -0.8673 -0.7287 -0.6990 -0.6460 -0.5315 -0.4650 -0.3024 -0.2348 0.7541 0.8697 2.3889 2.5019 3.6861 3.7000 9.1617 9.1746 11.0468 11.1556 14.3287 14.4098 14.5114 14.5873 k = 0.3875 0.1949 0.6124 ( 1573 PWs) bands (ev): -6.6953 -6.6931 -1.0143 -0.9420 -0.8670 -0.7245 -0.7037 -0.6465 -0.5313 -0.4645 -0.3027 -0.2356 0.7530 0.8687 2.3841 2.4970 3.7107 3.7200 9.1227 9.1318 11.0454 11.1538 14.4373 14.5095 14.5935 14.6712 k = 0.3812 0.2057 0.6124 ( 1573 PWs) bands (ev): -6.6957 -6.6935 -1.0147 -0.9425 -0.8668 -0.7203 -0.7082 -0.6467 -0.5311 -0.4641 -0.3030 -0.2360 0.7524 0.8682 2.3813 2.4940 3.7267 3.7314 9.0996 9.1054 11.0445 11.1526 14.5081 14.5417 14.7138 14.7590 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.3686 0.2128 0.6020 ( 1568 PWs) bands (ev): -6.7007 -6.6985 -1.0128 -0.9454 -0.8648 -0.7155 -0.7089 -0.6527 -0.5252 -0.4646 -0.3048 -0.2356 0.7523 0.8726 2.3512 2.4676 3.7705 3.7717 9.1292 9.1351 11.1903 11.3072 14.4567 14.4861 14.6703 14.6837 k = 0.3623 0.2092 0.5916 ( 1568 PWs) bands (ev): -6.7063 -6.7041 -1.0110 -0.9487 -0.8629 -0.7128 -0.7072 -0.6587 -0.5197 -0.4653 -0.3080 -0.2366 0.7540 0.8779 2.3289 2.4485 3.8091 3.8108 9.1669 9.1748 11.3257 11.4519 14.3691 14.4293 14.5508 14.5652 k = 0.3559 0.2055 0.5812 ( 1568 PWs) bands (ev): -6.7127 -6.7104 -1.0092 -0.9524 -0.8613 -0.7099 -0.7058 -0.6648 -0.5148 -0.4662 -0.3129 -0.2394 0.7576 0.8842 2.3137 2.4359 3.8489 3.8512 9.2051 9.2150 11.4479 11.5833 14.2725 14.3624 14.4336 14.4460 k = 0.3496 0.2018 0.5709 ( 1572 PWs) bands (ev): -6.7199 -6.7176 -1.0075 -0.9564 -0.8602 -0.7069 -0.7049 -0.6708 -0.5104 -0.4672 -0.3197 -0.2441 0.7636 0.8920 2.3056 2.4297 3.8899 3.8927 9.2437 9.2556 11.5547 11.6988 14.1658 14.2772 14.3185 14.3267 k = 0.3432 0.1982 0.5605 ( 1572 PWs) bands (ev): -6.7280 -6.7257 -1.0059 -0.9604 -0.8596 -0.7045 -0.7038 -0.6765 -0.5066 -0.4683 -0.3284 -0.2507 0.7725 0.9016 2.3046 2.4300 3.9320 3.9352 9.2823 9.2965 11.6444 11.7960 14.0505 14.1745 14.2042 14.2090 k = 0.3369 0.1945 0.5501 ( 1568 PWs) bands (ev): -6.7371 -6.7347 -1.0045 -0.9645 -0.8596 -0.7050 -0.7006 -0.6817 -0.5034 -0.4696 -0.3391 -0.2592 0.7846 0.9135 2.3106 2.4366 3.9750 3.9787 9.3208 9.3373 11.7164 11.8737 13.9288 14.0594 14.0912 14.0942 k = 0.3305 0.1908 0.5397 ( 1568 PWs) bands (ev): -6.7470 -6.7447 -1.0031 -0.9687 -0.8602 -0.7068 -0.6976 -0.6860 -0.5009 -0.4711 -0.3517 -0.2696 0.8003 0.9281 2.3232 2.4494 4.0189 4.0230 9.3587 9.3778 11.7710 11.9319 13.8031 13.9358 13.9814 13.9827 k = 0.3242 0.1871 0.5293 ( 1568 PWs) bands (ev): -6.7580 -6.7557 -1.0019 -0.9729 -0.8615 -0.7104 -0.6948 -0.6890 -0.4990 -0.4728 -0.3659 -0.2817 0.8198 0.9458 2.3423 2.4680 4.0636 4.0681 9.3958 9.4177 11.8095 11.9717 13.6751 13.8074 13.8747 13.8749 k = 0.3178 0.1835 0.5190 ( 1572 PWs) bands (ev): -6.7700 -6.7677 -1.0008 -0.9771 -0.8633 -0.7156 -0.6923 -0.6911 -0.4978 -0.4748 -0.3816 -0.2951 0.8434 0.9669 2.3674 2.4923 4.1090 4.1138 9.4317 9.4565 11.8341 11.9954 13.5463 13.6772 13.7698 13.7712 k = 0.3114 0.1798 0.5086 ( 1574 PWs) bands (ev): -6.7830 -6.7807 -0.9998 -0.9812 -0.8658 -0.7219 -0.6926 -0.6903 -0.4973 -0.4771 -0.3982 -0.3096 0.8711 0.9916 2.3984 2.5220 4.1550 4.1601 9.4659 9.4939 11.8473 12.0058 13.4177 13.5466 13.6681 13.6703 k = 0.3051 0.1761 0.4982 ( 1574 PWs) bands (ev): -6.7970 -6.7948 -0.9990 -0.9853 -0.8688 -0.7289 -0.6941 -0.6887 -0.4977 -0.4797 -0.4152 -0.3247 0.9030 1.0200 2.4347 2.5569 4.2014 4.2069 9.4980 9.5294 11.8518 12.0059 13.2900 13.4167 13.5693 13.5720 k = 0.2987 0.1725 0.4878 ( 1566 PWs) bands (ev): -6.8121 -6.8100 -0.9983 -0.9892 -0.8724 -0.7367 -0.6958 -0.6877 -0.4990 -0.4828 -0.4319 -0.3400 0.9391 1.0524 2.4762 2.5966 4.2483 4.2540 9.5274 9.5625 11.8501 11.9986 13.1638 13.2881 13.4734 13.4765 k = 0.2924 0.1688 0.4774 ( 1568 PWs) bands (ev): -6.8283 -6.8262 -0.9978 -0.9932 -0.8766 -0.7451 -0.6980 -0.6874 -0.5017 -0.4865 -0.4476 -0.3551 0.9792 1.0887 2.5224 2.6408 4.2954 4.3015 9.5536 9.5926 11.8448 11.9866 13.0395 13.1612 13.3803 13.3835 k = 0.2860 0.1651 0.4671 ( 1568 PWs) bands (ev): -6.8455 -6.8434 -0.9974 -0.9971 -0.8813 -0.7542 -0.7007 -0.6878 -0.5063 -0.4907 -0.4611 -0.3696 1.0234 1.1288 2.5730 2.6894 4.3427 4.3490 9.5760 9.6191 11.8379 11.9723 12.9174 13.0365 13.2900 13.2933 k = 0.2797 0.1615 0.4567 ( 1562 PWs) bands (ev): -6.8637 -6.8617 -1.0010 -0.9972 -0.8865 -0.7639 -0.7039 -0.6890 -0.5132 -0.4954 -0.4716 -0.3830 1.0716 1.1729 2.6278 2.7421 4.3901 4.3967 9.5941 9.6416 11.8314 11.9578 12.7978 12.9141 13.2024 13.2057 k = 0.2733 0.1578 0.4463 ( 1566 PWs) bands (ev): -6.8829 -6.8810 -1.0048 -0.9971 -0.8922 -0.7745 -0.7078 -0.6911 -0.5220 -0.5007 -0.4792 -0.3952 1.1236 1.2209 2.6864 2.7986 4.4375 4.4442 9.6074 9.6593 11.8266 11.9445 12.6810 12.7942 13.1175 13.1207 k = 0.2669 0.1541 0.4359 ( 1566 PWs) bands (ev): -6.9031 -6.9013 -1.0085 -0.9972 -0.8985 -0.7859 -0.7123 -0.6941 -0.5316 -0.5064 -0.4846 -0.4060 1.1793 1.2727 2.7487 2.8587 4.4847 4.4917 9.6155 9.6718 11.8249 11.9340 12.5672 12.6772 13.0352 13.0383 k = 0.2606 0.1505 0.4255 ( 1562 PWs) bands (ev): -6.9242 -6.9225 -1.0122 -0.9975 -0.9052 -0.7981 -0.7173 -0.6979 -0.5409 -0.5123 -0.4887 -0.4154 1.2388 1.3282 2.8143 2.9221 4.5317 4.5388 9.6179 9.6786 11.8272 11.9272 12.4567 12.5631 12.9554 12.9584 k = 0.2542 0.1468 0.4152 ( 1564 PWs) bands (ev): -6.9463 -6.9446 -1.0158 -0.9979 -0.9123 -0.8112 -0.7227 -0.7025 -0.5491 -0.5182 -0.4923 -0.4235 1.3018 1.3875 2.8830 2.9887 4.5784 4.5857 9.6144 9.6793 11.8342 11.9246 12.3500 12.4521 12.8782 12.8809 k = 0.2479 0.1431 0.4048 ( 1564 PWs) bands (ev): -6.9691 -6.9675 -1.0194 -0.9986 -0.9198 -0.8248 -0.7284 -0.7079 -0.5560 -0.5237 -0.4956 -0.4304 1.3683 1.4503 2.9546 3.0581 4.6246 4.6320 9.6049 9.6737 11.8463 11.9263 12.2477 12.3444 12.8033 12.8059 k = 0.2415 0.1394 0.3944 ( 1564 PWs) bands (ev): -6.9928 -6.9913 -1.0230 -0.9993 -0.9276 -0.8390 -0.7342 -0.7139 -0.5616 -0.5288 -0.4988 -0.4365 1.4382 1.5168 3.0289 3.1302 4.6704 4.6778 9.5895 9.6617 11.8635 11.9308 12.1516 12.2401 12.7309 12.7332 k = 0.2352 0.1358 0.3840 ( 1564 PWs) bands (ev): -7.0171 -7.0157 -1.0265 -1.0003 -0.9356 -0.8535 -0.7401 -0.7204 -0.5661 -0.5333 -0.5019 -0.4419 1.5116 1.5867 3.1055 3.2048 4.7154 4.7230 9.5681 9.6432 11.8857 11.9319 12.0681 12.1395 12.6607 12.6628 k = 0.2288 0.1321 0.3737 ( 1564 PWs) bands (ev): -7.0422 -7.0408 -1.0299 -1.0014 -0.9438 -0.8681 -0.7459 -0.7272 -0.5694 -0.5372 -0.5050 -0.4467 1.5882 1.6601 3.1844 3.2817 4.7598 4.7674 9.5411 9.6185 11.9043 11.9123 12.0222 12.0427 12.5927 12.5945 k = 0.2225 0.1284 0.3633 ( 1560 PWs) bands (ev): -7.0678 -7.0665 -1.0333 -1.0027 -0.9520 -0.8825 -0.7516 -0.7341 -0.5719 -0.5404 -0.5081 -0.4511 1.6682 1.7370 3.2652 3.3605 4.8034 4.8110 9.5088 9.5878 11.8366 11.9364 11.9565 12.0251 12.5269 12.5284 k = 0.2161 0.1248 0.3529 ( 1564 PWs) bands (ev): -7.0938 -7.0927 -1.0366 -1.0042 -0.9602 -0.8967 -0.7573 -0.7412 -0.5736 -0.5431 -0.5112 -0.4552 1.7513 1.8171 3.3479 3.4412 4.8461 4.8537 9.4714 9.5513 11.7580 11.8587 11.9795 12.0468 12.4632 12.4643 k = 0.2097 0.1211 0.3425 ( 1564 PWs) bands (ev): -7.1204 -7.1193 -1.0399 -1.0058 -0.9684 -0.9105 -0.7628 -0.7483 -0.5748 -0.5452 -0.5143 -0.4591 1.8376 1.9006 3.4320 3.5235 4.8878 4.8953 9.4294 9.5096 11.6798 11.7740 12.0162 12.0754 12.4016 12.4022 k = 0.2034 0.1174 0.3321 ( 1558 PWs) bands (ev): -7.1472 -7.1462 -1.0431 -1.0076 -0.9763 -0.9237 -0.7682 -0.7552 -0.5753 -0.5468 -0.5173 -0.4628 1.9270 1.9873 3.5175 3.6071 4.9285 4.9360 9.3831 9.4630 11.6045 11.6933 12.0548 12.1073 12.3420 12.3423 k = 0.1970 0.1138 0.3218 ( 1558 PWs) bands (ev): -7.1743 -7.1734 -1.0463 -1.0095 -0.9840 -0.9363 -0.7735 -0.7620 -0.5755 -0.5481 -0.5202 -0.4663 2.0195 2.0772 3.6041 3.6918 4.9681 4.9755 9.3328 9.4118 11.5331 11.6169 12.0939 12.1397 12.2840 12.2861 k = 0.1907 0.1101 0.3114 ( 1562 PWs) bands (ev): -7.2015 -7.2007 -1.0494 -1.0116 -0.9915 -0.9482 -0.7786 -0.7686 -0.5754 -0.5490 -0.5231 -0.4698 2.1150 2.1703 3.6915 3.7774 5.0065 5.0138 9.2790 9.3565 11.4659 11.5450 12.1312 12.1662 12.2289 12.2379 k = 0.1843 0.1064 0.3010 ( 1562 PWs) bands (ev): -7.2289 -7.2281 -1.0524 -1.0138 -0.9986 -0.9595 -0.7837 -0.7750 -0.5749 -0.5496 -0.5258 -0.4732 2.2135 2.2664 3.7796 3.8637 5.0437 5.0509 9.2218 9.2973 11.4033 11.4777 12.1520 12.1545 12.1905 12.2285 k = 0.1780 0.1027 0.2906 ( 1562 PWs) bands (ev): -7.2562 -7.2555 -1.0553 -1.0162 -1.0054 -0.9700 -0.7886 -0.7812 -0.5742 -0.5499 -0.5285 -0.4764 2.3148 2.3655 3.8681 3.9504 5.0797 5.0867 9.1615 9.2346 11.3453 11.4152 12.1086 12.1120 12.2117 12.2525 k = 0.1716 0.0991 0.2802 ( 1562 PWs) bands (ev): -7.2834 -7.2828 -1.0582 -1.0187 -1.0118 -0.9797 -0.7934 -0.7872 -0.5733 -0.5500 -0.5309 -0.4796 2.4190 2.4675 3.9566 4.0371 5.1145 5.1212 9.0983 9.1687 11.2922 11.3576 12.0588 12.0615 12.2408 12.2783 k = 0.1653 0.0954 0.2699 ( 1558 PWs) bands (ev): -7.3105 -7.3099 -1.0609 -1.0213 -1.0178 -0.9887 -0.7981 -0.7928 -0.5723 -0.5499 -0.5333 -0.4827 2.5260 2.5724 4.0451 4.1238 5.1479 5.1544 9.0324 9.0997 11.2440 11.3050 12.0092 12.0115 12.2658 12.3003 k = 0.1589 0.0917 0.2595 ( 1566 PWs) bands (ev): -7.3373 -7.3368 -1.0635 -1.0242 -1.0235 -0.9971 -0.8027 -0.7983 -0.5711 -0.5498 -0.5355 -0.4858 2.6357 2.6801 4.1331 4.2100 5.1800 5.1862 8.9638 9.0278 11.2009 11.2575 11.9608 11.9626 12.2845 12.3163 k = 0.1525 0.0881 0.2491 ( 1566 PWs) bands (ev): -7.3637 -7.3632 -1.0660 -1.0288 -1.0271 -1.0046 -0.8072 -0.8036 -0.5698 -0.5494 -0.5375 -0.4888 2.7479 2.7905 4.2205 4.2955 5.2108 5.2167 8.8927 8.9532 11.1628 11.2152 11.9136 11.9151 12.2955 12.3249 k = 0.1462 0.0844 0.2387 ( 1566 PWs) bands (ev): -7.3897 -7.3893 -1.0683 -1.0338 -1.0301 -1.0115 -0.8115 -0.8086 -0.5685 -0.5489 -0.5393 -0.4917 2.8627 2.9035 4.3069 4.3800 5.2403 5.2459 8.8190 8.8759 11.1298 11.1780 11.8679 11.8691 12.2980 12.3251 k = 0.1398 0.0807 0.2283 ( 1560 PWs) bands (ev): -7.4152 -7.4148 -1.0705 -1.0384 -1.0333 -1.0177 -0.8156 -0.8133 -0.5670 -0.5484 -0.5409 -0.4945 2.9800 3.0190 4.3921 4.4633 5.2685 5.2737 8.7429 8.7961 11.1019 11.1461 11.8237 11.8246 12.2911 12.3161 k = 0.1335 0.0771 0.2180 ( 1560 PWs) bands (ev): -7.4401 -7.4398 -1.0725 -1.0427 -1.0367 -1.0233 -0.8197 -0.8178 -0.5655 -0.5478 -0.5423 -0.4973 3.0995 3.1368 4.4757 4.5449 5.2954 5.3003 8.6643 8.7137 11.0792 11.1195 11.7809 11.7816 12.2745 12.2974 k = 0.1271 0.0734 0.2076 ( 1560 PWs) bands (ev): -7.4644 -7.4641 -1.0744 -1.0467 -1.0401 -1.0282 -0.8235 -0.8221 -0.5640 -0.5471 -0.5436 -0.5000 3.2212 3.2569 4.5575 4.6246 5.3211 5.3256 8.5831 8.6288 11.0616 11.0982 11.7397 11.7402 12.2481 12.2690 k = 0.1208 0.0697 0.1972 ( 1552 PWs) bands (ev): -7.4879 -7.4876 -1.0760 -1.0503 -1.0435 -1.0327 -0.8272 -0.8261 -0.5625 -0.5464 -0.5447 -0.5026 3.3449 3.3791 4.6371 4.7021 5.3457 5.3498 8.4994 8.5413 11.0489 11.0820 11.7001 11.7004 12.2123 12.2314 k = 0.1144 0.0661 0.1868 ( 1552 PWs) bands (ev): -7.5106 -7.5104 -1.0775 -1.0538 -1.0469 -1.0367 -0.8307 -0.8299 -0.5609 -0.5457 -0.5456 -0.5052 3.4705 3.5032 4.7143 4.7771 5.3691 5.3728 8.4130 8.4513 11.0412 11.0710 11.6622 11.6622 12.1681 12.1853 k = 0.1081 0.0624 0.1764 ( 1552 PWs) bands (ev): -7.5324 -7.5323 -1.0789 -1.0570 -1.0503 -1.0405 -0.8340 -0.8335 -0.5594 -0.5463 -0.5450 -0.5077 3.5978 3.6290 4.7888 4.8492 5.3915 5.3948 8.3241 8.3587 11.0382 11.0648 11.6257 11.6260 12.1163 12.1319 k = 0.1017 0.0587 0.1661 ( 1550 PWs) bands (ev): -7.5534 -7.5532 -1.0801 -1.0600 -1.0534 -1.0440 -0.8372 -0.8368 -0.5580 -0.5468 -0.5443 -0.5101 3.7266 3.7564 4.8603 4.9182 5.4130 5.4159 8.2324 8.2636 11.0397 11.0635 11.5911 11.5915 12.0585 12.0726 k = 0.0953 0.0550 0.1557 ( 1550 PWs) bands (ev): -7.5733 -7.5732 -1.0811 -1.0627 -1.0565 -1.0473 -0.8402 -0.8399 -0.5565 -0.5472 -0.5436 -0.5125 3.8566 3.8850 4.9284 4.9837 5.4336 5.4362 8.1381 8.1659 11.0455 11.0666 11.5582 11.5588 11.9961 12.0087 k = 0.0890 0.0514 0.1453 ( 1550 PWs) bands (ev): -7.5922 -7.5921 -1.0820 -1.0652 -1.0593 -1.0504 -0.8429 -0.8427 -0.5551 -0.5474 -0.5429 -0.5148 3.9874 4.0145 4.9930 5.0455 5.4534 5.4558 8.0412 8.0657 11.0553 11.0739 11.5271 11.5280 11.9308 11.9420 k = 0.0826 0.0477 0.1349 ( 1550 PWs) bands (ev): -7.6101 -7.6100 -1.0827 -1.0676 -1.0619 -1.0534 -0.8455 -0.8454 -0.5538 -0.5474 -0.5423 -0.5170 4.1188 4.1445 5.0538 5.1033 5.4726 5.4748 7.9417 7.9631 11.0685 11.0850 11.4980 11.4991 11.8641 11.8740 k = 0.0763 0.0440 0.1246 ( 1552 PWs) bands (ev): -7.6268 -7.6267 -1.0833 -1.0697 -1.0643 -1.0562 -0.8479 -0.8478 -0.5526 -0.5472 -0.5417 -0.5192 4.2503 4.2746 5.1108 5.1570 5.4913 5.4934 7.8397 7.8583 11.0848 11.0992 11.4709 11.4722 11.7974 11.8061 k = 0.0699 0.0404 0.1142 ( 1552 PWs) bands (ev): -7.6423 -7.6422 -1.0837 -1.0716 -1.0665 -1.0590 -0.8500 -0.8500 -0.5514 -0.5469 -0.5411 -0.5213 4.3812 4.4041 5.1638 5.2065 5.5096 5.5117 7.7356 7.7514 11.1035 11.1161 11.4459 11.4474 11.7323 11.7398 k = 0.0636 0.0367 0.1038 ( 1552 PWs) bands (ev): -7.6566 -7.6566 -1.0840 -1.0733 -1.0686 -1.0616 -0.8520 -0.8520 -0.5504 -0.5463 -0.5406 -0.5233 4.5107 4.5321 5.2130 5.2519 5.5274 5.5297 7.6296 7.6428 11.1238 11.1347 11.4231 11.4249 11.6699 11.6763 k = 0.0572 0.0330 0.0934 ( 1552 PWs) bands (ev): -7.6696 -7.6696 -1.0842 -1.0748 -1.0704 -1.0640 -0.8537 -0.8537 -0.5494 -0.5457 -0.5402 -0.5253 4.6378 4.6576 5.2588 5.2936 5.5449 5.5474 7.5222 7.5330 11.1449 11.1542 11.4027 11.4047 11.6115 11.6168 k = 0.0508 0.0294 0.0830 ( 1552 PWs) bands (ev): -7.6814 -7.6814 -1.0842 -1.0762 -1.0721 -1.0664 -0.8553 -0.8553 -0.5485 -0.5450 -0.5398 -0.5272 4.7608 4.7788 5.3020 5.3325 5.5618 5.5645 7.4142 7.4228 11.1655 11.1734 11.3851 11.3872 11.5581 11.5624 k = 0.0445 0.0257 0.0727 ( 1553 PWs) bands (ev): -7.6919 -7.6918 -1.0841 -1.0773 -1.0737 -1.0686 -0.8567 -0.8567 -0.5476 -0.5442 -0.5396 -0.5290 4.8775 4.8933 5.3442 5.3698 5.5780 5.5810 7.3066 7.3132 11.1843 11.1907 11.3707 11.3729 11.5106 11.5138 k = 0.0381 0.0220 0.0623 ( 1545 PWs) bands (ev): -7.7010 -7.7010 -1.0838 -1.0782 -1.0750 -1.0706 -0.8578 -0.8578 -0.5466 -0.5434 -0.5393 -0.5307 4.9846 4.9976 5.3874 5.4079 5.5933 5.5964 7.2007 7.2055 11.1997 11.2046 11.3605 11.3625 11.4697 11.4719 k = 0.0318 0.0183 0.0519 ( 1545 PWs) bands (ev): -7.7087 -7.7087 -1.0835 -1.0789 -1.0762 -1.0725 -0.8588 -0.8588 -0.5457 -0.5427 -0.5392 -0.5324 5.0775 5.0871 5.4346 5.4494 5.6072 5.6102 7.0985 7.1018 11.2101 11.2135 11.3551 11.3566 11.4358 11.4372 k = 0.0254 0.0147 0.0415 ( 1543 PWs) bands (ev): -7.7151 -7.7151 -1.0830 -1.0795 -1.0772 -1.0742 -0.8596 -0.8596 -0.5446 -0.5419 -0.5391 -0.5340 5.1518 5.1576 5.4873 5.4965 5.6193 5.6221 7.0031 7.0050 11.2150 11.2169 11.3544 11.3553 11.4091 11.4098 k = 0.0191 0.0110 0.0311 ( 1539 PWs) bands (ev): -7.7200 -7.7200 -1.0824 -1.0798 -1.0781 -1.0758 -0.8602 -0.8601 -0.5435 -0.5413 -0.5392 -0.5356 5.2050 5.2076 5.5430 5.5476 5.6294 5.6317 6.9184 6.9193 11.2153 11.2162 11.3571 11.3575 11.3892 11.3895 k = 0.0127 0.0073 0.0208 ( 1533 PWs) bands (ev): -7.7236 -7.7236 -1.0816 -1.0799 -1.0787 -1.0772 -0.8606 -0.8606 -0.5423 -0.5407 -0.5393 -0.5371 5.2389 5.2397 5.5941 5.5958 5.6369 5.6386 6.8500 6.8504 11.2132 11.2135 11.3609 11.3610 11.3756 11.3756 k = 0.0064 0.0037 0.0104 ( 1533 PWs) bands (ev): -7.7257 -7.7257 -1.0807 -1.0799 -1.0793 -1.0785 -0.8608 -0.8608 -0.5411 -0.5402 -0.5395 -0.5385 5.2572 5.2573 5.6304 5.6309 5.6418 5.6426 6.8048 6.8049 11.2109 11.2110 11.3640 11.3640 11.3677 11.3677 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -7.7264 -7.7264 -1.0800 -1.0800 -1.0800 -1.0800 -0.8612 -0.8612 -0.5402 -0.5402 -0.5402 -0.5402 5.2629 5.2629 5.6437 5.6437 5.6437 5.6437 6.7889 6.7889 11.2100 11.2100 11.3651 11.3651 11.3651 11.3651 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -7.7264 -7.7264 -1.0800 -1.0800 -1.0800 -1.0800 -0.8612 -0.8612 -0.5402 -0.5402 -0.5402 -0.5402 5.2629 5.2629 5.6437 5.6437 5.6437 5.6437 6.7889 6.7889 11.2100 11.2100 11.3651 11.3651 11.3651 11.3651 k = 0.0104 0.0060 0.0043 ( 1540 PWs) bands (ev): -7.7257 -7.7257 -1.0808 -1.0796 -1.0796 -1.0786 -0.8609 -0.8609 -0.5412 -0.5399 -0.5399 -0.5384 5.2572 5.2572 5.6302 5.6302 5.6421 5.6430 6.8049 6.8049 11.2110 11.2110 11.3645 11.3645 11.3671 11.3672 k = 0.0208 0.0120 0.0085 ( 1540 PWs) bands (ev): -7.7236 -7.7236 -1.0817 -1.0794 -1.0794 -1.0772 -0.8606 -0.8606 -0.5424 -0.5401 -0.5401 -0.5369 5.2389 5.2389 5.5937 5.5937 5.6381 5.6399 6.8505 6.8505 11.2138 11.2138 11.3629 11.3629 11.3733 11.3733 k = 0.0312 0.0180 0.0128 ( 1537 PWs) bands (ev): -7.7200 -7.7200 -1.0824 -1.0789 -1.0789 -1.0757 -0.8601 -0.8601 -0.5436 -0.5403 -0.5403 -0.5354 5.2046 5.2046 5.5439 5.5439 5.6317 5.6346 6.9190 6.9190 11.2178 11.2178 11.3613 11.3613 11.3834 11.3835 k = 0.0417 0.0241 0.0170 ( 1540 PWs) bands (ev): -7.7150 -7.7150 -1.0831 -1.0783 -1.0783 -1.0741 -0.8595 -0.8595 -0.5447 -0.5406 -0.5406 -0.5338 5.1499 5.1499 5.4922 5.4922 5.6232 5.6269 7.0034 7.0034 11.2220 11.2220 11.3612 11.3612 11.3974 11.3976 k = 0.0521 0.0301 0.0213 ( 1546 PWs) bands (ev): -7.7086 -7.7086 -1.0836 -1.0775 -1.0775 -1.0724 -0.8588 -0.8588 -0.5457 -0.5411 -0.5411 -0.5321 5.0723 5.0723 5.4470 5.4470 5.6124 5.6170 7.0978 7.0978 11.2254 11.2254 11.3642 11.3642 11.4152 11.4154 k = 0.0625 0.0361 0.0255 ( 1546 PWs) bands (ev): -7.7008 -7.7008 -1.0839 -1.0765 -1.0765 -1.0706 -0.8578 -0.8578 -0.5465 -0.5416 -0.5416 -0.5303 4.9741 4.9741 5.4101 5.4101 5.5995 5.6050 7.1977 7.1977 11.2270 11.2270 11.3722 11.3722 11.4365 11.4368 k = 0.0729 0.0421 0.0298 ( 1546 PWs) bands (ev): -7.6916 -7.6916 -1.0841 -1.0753 -1.0753 -1.0687 -0.8566 -0.8566 -0.5472 -0.5422 -0.5422 -0.5285 4.8604 4.8604 5.3796 5.3796 5.5846 5.5909 7.2999 7.2999 11.2268 11.2268 11.3860 11.3860 11.4612 11.4615 k = 0.0833 0.0481 0.0340 ( 1546 PWs) bands (ev): -7.6811 -7.6811 -1.0842 -1.0738 -1.0738 -1.0667 -0.8552 -0.8552 -0.5479 -0.5429 -0.5429 -0.5266 4.7360 4.7360 5.3526 5.3526 5.5678 5.5749 7.4019 7.4019 11.2260 11.2260 11.4053 11.4053 11.4888 11.4893 k = 0.0938 0.0541 0.0383 ( 1546 PWs) bands (ev): -7.6693 -7.6693 -1.0841 -1.0722 -1.0722 -1.0646 -0.8537 -0.8537 -0.5483 -0.5437 -0.5437 -0.5247 4.6044 4.6044 5.3275 5.3275 5.5492 5.5571 7.5021 7.5021 11.2262 11.2262 11.4293 11.4293 11.5191 11.5197 k = 0.1042 0.0601 0.0425 ( 1543 PWs) bands (ev): -7.6562 -7.6562 -1.0838 -1.0703 -1.0703 -1.0625 -0.8519 -0.8519 -0.5487 -0.5445 -0.5445 -0.5227 4.4678 4.4678 5.3029 5.3029 5.5289 5.5376 7.5988 7.5988 11.2293 11.2293 11.4572 11.4572 11.5517 11.5525 k = 0.1146 0.0662 0.0468 ( 1543 PWs) bands (ev): -7.6418 -7.6418 -1.0835 -1.0682 -1.0682 -1.0603 -0.8499 -0.8499 -0.5489 -0.5454 -0.5454 -0.5207 4.3279 4.3279 5.2783 5.2783 5.5072 5.5165 7.6910 7.6910 11.2367 11.2367 11.4882 11.4882 11.5863 11.5872 k = 0.1250 0.0722 0.0510 ( 1546 PWs) bands (ev): -7.6263 -7.6263 -1.0830 -1.0659 -1.0659 -1.0581 -0.8477 -0.8477 -0.5490 -0.5464 -0.5464 -0.5187 4.1857 4.1857 5.2534 5.2534 5.4841 5.4941 7.7774 7.7774 11.2499 11.2499 11.5215 11.5215 11.6224 11.6234 k = 0.1354 0.0782 0.0553 ( 1546 PWs) bands (ev): -7.6096 -7.6096 -1.0824 -1.0632 -1.0632 -1.0559 -0.8454 -0.8454 -0.5489 -0.5473 -0.5473 -0.5166 4.0420 4.0420 5.2279 5.2279 5.4597 5.4703 7.8574 7.8574 11.2702 11.2702 11.5564 11.5564 11.6595 11.6607 k = 0.1458 0.0842 0.0595 ( 1546 PWs) bands (ev): -7.5917 -7.5917 -1.0817 -1.0603 -1.0603 -1.0536 -0.8428 -0.8428 -0.5486 -0.5483 -0.5483 -0.5145 3.8973 3.8973 5.2019 5.2019 5.4343 5.4455 7.9302 7.9302 11.2984 11.2984 11.5923 11.5923 11.6971 11.6985 k = 0.1562 0.0902 0.0638 ( 1546 PWs) bands (ev): -7.5728 -7.5728 -1.0809 -1.0570 -1.0570 -1.0514 -0.8400 -0.8400 -0.5494 -0.5494 -0.5482 -0.5123 3.7523 3.7523 5.1753 5.1753 5.4080 5.4196 7.9954 7.9954 11.3355 11.3355 11.6287 11.6287 11.7348 11.7364 k = 0.1667 0.0962 0.0680 ( 1552 PWs) bands (ev): -7.5529 -7.5529 -1.0800 -1.0534 -1.0534 -1.0492 -0.8370 -0.8370 -0.5504 -0.5504 -0.5477 -0.5102 3.6072 3.6072 5.1482 5.1482 5.3809 5.3930 8.0527 8.0527 11.3817 11.3817 11.6650 11.6650 11.7721 11.7738 k = 0.1771 0.1022 0.0723 ( 1552 PWs) bands (ev): -7.5321 -7.5321 -1.0790 -1.0495 -1.0495 -1.0470 -0.8338 -0.8338 -0.5514 -0.5514 -0.5469 -0.5079 3.4624 3.4624 5.1206 5.1206 5.3531 5.3656 8.1019 8.1019 11.4376 11.4376 11.7007 11.7007 11.8084 11.8103 k = 0.1875 0.1083 0.0765 ( 1552 PWs) bands (ev): -7.5104 -7.5104 -1.0779 -1.0451 -1.0451 -1.0448 -0.8304 -0.8304 -0.5524 -0.5524 -0.5460 -0.5057 3.3181 3.3181 5.0927 5.0927 5.3249 5.3378 8.1431 8.1431 11.5029 11.5029 11.7352 11.7352 11.8432 11.8453 k = 0.1979 0.1143 0.0808 ( 1552 PWs) bands (ev): -7.4879 -7.4879 -1.0767 -1.0428 -1.0402 -1.0402 -0.8268 -0.8268 -0.5533 -0.5533 -0.5449 -0.5035 3.1748 3.1748 5.0645 5.0645 5.2964 5.3095 8.1768 8.1768 11.5776 11.5776 11.7682 11.7682 11.8761 11.8783 k = 0.2083 0.1203 0.0851 ( 1552 PWs) bands (ev): -7.4647 -7.4647 -1.0755 -1.0408 -1.0349 -1.0349 -0.8230 -0.8230 -0.5541 -0.5541 -0.5436 -0.5012 3.0324 3.0324 5.0362 5.0362 5.2676 5.2810 8.2032 8.2032 11.6611 11.6611 11.7992 11.7992 11.9067 11.9090 k = 0.2188 0.1263 0.0893 ( 1555 PWs) bands (ev): -7.4408 -7.4408 -1.0742 -1.0389 -1.0291 -1.0291 -0.8191 -0.8191 -0.5549 -0.5549 -0.5421 -0.4990 2.8913 2.8913 5.0079 5.0079 5.2388 5.2523 8.2229 8.2229 11.7527 11.7527 11.8281 11.8281 11.9345 11.9370 k = 0.2292 0.1323 0.0936 ( 1555 PWs) bands (ev): -7.4164 -7.4164 -1.0729 -1.0371 -1.0227 -1.0227 -0.8150 -0.8150 -0.5555 -0.5555 -0.5404 -0.4968 2.7517 2.7517 4.9796 4.9796 5.2100 5.2236 8.2366 8.2366 11.8443 11.8443 11.8619 11.8619 11.9594 11.9619 k = 0.2396 0.1383 0.0978 ( 1558 PWs) bands (ev): -7.3915 -7.3915 -1.0715 -1.0354 -1.0158 -1.0158 -0.8108 -0.8108 -0.5560 -0.5560 -0.5386 -0.4946 2.6138 2.6138 4.9515 4.9515 5.1813 5.1951 8.2450 8.2450 11.8745 11.8745 11.9610 11.9610 11.9810 11.9836 k = 0.2500 0.1443 0.1021 ( 1558 PWs) bands (ev): -7.3662 -7.3662 -1.0700 -1.0338 -1.0083 -1.0083 -0.8064 -0.8064 -0.5563 -0.5563 -0.5366 -0.4924 2.4777 2.4777 4.9237 4.9237 5.1530 5.1667 8.2486 8.2486 11.8945 11.8945 11.9992 12.0018 12.0731 12.0731 k = 0.2604 0.1504 0.1063 ( 1564 PWs) bands (ev): -7.3407 -7.3407 -1.0686 -1.0324 -1.0002 -1.0002 -0.8018 -0.8018 -0.5564 -0.5564 -0.5345 -0.4903 2.3435 2.3435 4.8962 4.8962 5.1250 5.1387 8.2483 8.2483 11.9110 11.9110 12.0140 12.0166 12.1907 12.1907 k = 0.2708 0.1564 0.1106 ( 1564 PWs) bands (ev): -7.3150 -7.3150 -1.0671 -1.0311 -0.9914 -0.9914 -0.7972 -0.7972 -0.5562 -0.5562 -0.5322 -0.4882 2.2116 2.2116 4.8693 4.8693 5.0976 5.1112 8.2447 8.2447 11.9242 11.9242 12.0254 12.0279 12.3125 12.3125 k = 0.2812 0.1624 0.1148 ( 1564 PWs) bands (ev): -7.2892 -7.2892 -1.0655 -1.0299 -0.9819 -0.9819 -0.7924 -0.7924 -0.5557 -0.5557 -0.5297 -0.4861 2.0819 2.0819 4.8428 4.8428 5.0707 5.0842 8.2383 8.2383 11.9342 11.9342 12.0336 12.0360 12.4375 12.4375 k = 0.2917 0.1684 0.1191 ( 1564 PWs) bands (ev): -7.2635 -7.2635 -1.0640 -1.0288 -0.9718 -0.9718 -0.7875 -0.7875 -0.5547 -0.5547 -0.5271 -0.4841 1.9547 1.9547 4.8171 4.8171 5.0446 5.0578 8.2296 8.2296 11.9411 11.9411 12.0386 12.0409 12.5648 12.5648 k = 0.3021 0.1744 0.1233 ( 1561 PWs) bands (ev): -7.2380 -7.2380 -1.0624 -1.0280 -0.9611 -0.9611 -0.7826 -0.7826 -0.5533 -0.5533 -0.5244 -0.4822 1.8302 1.8302 4.7920 4.7920 5.0192 5.0321 8.2192 8.2192 11.9453 11.9453 12.0408 12.0430 12.6933 12.6933 k = 0.3125 0.1804 0.1276 ( 1570 PWs) bands (ev): -7.2127 -7.2127 -1.0609 -1.0273 -0.9498 -0.9498 -0.7775 -0.7775 -0.5514 -0.5514 -0.5216 -0.4803 1.7084 1.7084 4.7678 4.7678 4.9946 5.0073 8.2076 8.2076 11.9469 11.9469 12.0404 12.0425 12.8219 12.8219 k = 0.3229 0.1864 0.1318 ( 1576 PWs) bands (ev): -7.1879 -7.1879 -1.0594 -1.0267 -0.9381 -0.9381 -0.7724 -0.7724 -0.5488 -0.5488 -0.5187 -0.4786 1.5896 1.5896 4.7445 4.7445 4.9710 4.9833 8.1950 8.1950 11.9463 11.9463 12.0378 12.0397 12.9495 12.9495 k = 0.3333 0.1925 0.1361 ( 1591 PWs) bands (ev): -7.1636 -7.1636 -1.0579 -1.0264 -0.9259 -0.9259 -0.7671 -0.7671 -0.5454 -0.5454 -0.5158 -0.4771 1.4739 1.4739 4.7221 4.7221 4.9484 4.9603 8.1818 8.1818 11.9437 11.9437 12.0333 12.0350 13.0750 13.0750 k = 0.3438 0.1985 0.1403 ( 1585 PWs) bands (ev): -7.1400 -7.1400 -1.0563 -1.0260 -0.9134 -0.9134 -0.7616 -0.7616 -0.5410 -0.5410 -0.5127 -0.4755 1.3615 1.3615 4.7008 4.7008 4.9269 4.9383 8.1684 8.1684 11.9395 11.9395 12.0272 12.0287 13.1971 13.1971 k = 0.3542 0.2045 0.1446 ( 1579 PWs) bands (ev): -7.1171 -7.1171 -1.0547 -1.0258 -0.9007 -0.9007 -0.7560 -0.7560 -0.5355 -0.5355 -0.5096 -0.4741 1.2524 1.2524 4.6806 4.6806 4.9065 4.9174 8.1549 8.1549 11.9340 11.9340 12.0198 12.0212 13.3145 13.3145 k = 0.3646 0.2105 0.1488 ( 1579 PWs) bands (ev): -7.0951 -7.0951 -1.0531 -1.0258 -0.8882 -0.8882 -0.7503 -0.7503 -0.5287 -0.5287 -0.5065 -0.4729 1.1470 1.1470 4.6615 4.6615 4.8873 4.8976 8.1416 8.1416 11.9274 11.9274 12.0115 12.0128 13.4261 13.4261 k = 0.3750 0.2165 0.1531 ( 1579 PWs) bands (ev): -7.0742 -7.0742 -1.0516 -1.0259 -0.8760 -0.8760 -0.7445 -0.7445 -0.5204 -0.5204 -0.5035 -0.4718 1.0455 1.0455 4.6436 4.6436 4.8694 4.8790 8.1287 8.1287 11.9202 11.9202 12.0027 12.0038 13.5307 13.5307 k = 0.3854 0.2225 0.1573 ( 1585 PWs) bands (ev): -7.0544 -7.0544 -1.0501 -1.0261 -0.8643 -0.8643 -0.7386 -0.7386 -0.5103 -0.5103 -0.5005 -0.4710 0.9479 0.9479 4.6269 4.6269 4.8527 4.8617 8.1164 8.1164 11.9125 11.9125 11.9935 11.9944 13.6272 13.6272 k = 0.3958 0.2285 0.1616 ( 1586 PWs) bands (ev): -7.0359 -7.0359 -1.0485 -1.0264 -0.8534 -0.8534 -0.7328 -0.7328 -0.4982 -0.4982 -0.4975 -0.4703 0.8547 0.8547 4.6116 4.6116 4.8374 4.8458 8.1047 8.1047 11.9046 11.9046 11.9842 11.9850 13.7147 13.7147 k = 0.4062 0.2345 0.1659 ( 1580 PWs) bands (ev): -7.0188 -7.0188 -1.0470 -1.0269 -0.8434 -0.8434 -0.7270 -0.7270 -0.4946 -0.4840 -0.4840 -0.4697 0.7661 0.7661 4.5976 4.5976 4.8235 4.8311 8.0938 8.0938 11.8968 11.8968 11.9751 11.9759 13.7927 13.7927 k = 0.4167 0.2406 0.1701 ( 1580 PWs) bands (ev): -7.0031 -7.0031 -1.0455 -1.0274 -0.8346 -0.8346 -0.7215 -0.7215 -0.4918 -0.4694 -0.4677 -0.4677 0.6825 0.6825 4.5849 4.5849 4.8110 4.8179 8.0838 8.0838 11.8892 11.8892 11.9665 11.9671 13.8609 13.8609 k = 0.4271 0.2466 0.1744 ( 1574 PWs) bands (ev): -6.9891 -6.9891 -1.0440 -1.0280 -0.8269 -0.8269 -0.7163 -0.7163 -0.4890 -0.4692 -0.4494 -0.4494 0.6044 0.6044 4.5737 4.5737 4.8000 4.8060 8.0749 8.0749 11.8821 11.8821 11.9584 11.9589 13.9192 13.9192 k = 0.4375 0.2526 0.1786 ( 1568 PWs) bands (ev): -6.9767 -6.9767 -1.0426 -1.0287 -0.8204 -0.8204 -0.7117 -0.7117 -0.4864 -0.4692 -0.4296 -0.4296 0.5325 0.5325 4.5639 4.5639 4.7904 4.7956 8.0669 8.0669 11.8756 11.8756 11.9510 11.9515 13.9680 13.9680 k = 0.4479 0.2586 0.1829 ( 1568 PWs) bands (ev): -6.9661 -6.9661 -1.0412 -1.0295 -0.8150 -0.8150 -0.7077 -0.7077 -0.4839 -0.4695 -0.4090 -0.4090 0.4676 0.4676 4.5556 4.5556 4.7823 4.7867 8.0602 8.0602 11.8699 11.8699 11.9446 11.9450 14.0078 14.0078 k = 0.4583 0.2646 0.1871 ( 1562 PWs) bands (ev): -6.9573 -6.9573 -1.0398 -1.0304 -0.8107 -0.8107 -0.7043 -0.7043 -0.4816 -0.4700 -0.3884 -0.3884 0.4109 0.4109 4.5487 4.5487 4.7758 4.7793 8.0545 8.0545 11.8651 11.8651 11.9392 11.9395 14.0393 14.0393 k = 0.4688 0.2706 0.1914 ( 1562 PWs) bands (ev): -6.9504 -6.9504 -1.0385 -1.0314 -0.8075 -0.8075 -0.7017 -0.7017 -0.4794 -0.4707 -0.3696 -0.3696 0.3638 0.3638 4.5434 4.5434 4.7708 4.7735 8.0501 8.0501 11.8612 11.8612 11.9349 11.9351 14.0629 14.0629 k = 0.4792 0.2766 0.1956 ( 1562 PWs) bands (ev): -6.9454 -6.9454 -1.0372 -1.0324 -0.8053 -0.8053 -0.6999 -0.6999 -0.4775 -0.4716 -0.3541 -0.3541 0.3282 0.3282 4.5396 4.5396 4.7673 4.7691 8.0470 8.0470 11.8584 11.8584 11.9318 11.9319 14.0794 14.0794 k = 0.4896 0.2827 0.1999 ( 1562 PWs) bands (ev): -6.9424 -6.9424 -1.0359 -1.0335 -0.8039 -0.8039 -0.6987 -0.6987 -0.4757 -0.4728 -0.3437 -0.3437 0.3058 0.3058 4.5373 4.5373 4.7654 4.7663 8.0450 8.0450 11.8567 11.8567 11.9299 11.9300 14.0890 14.0890 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -6.9414 -6.9414 -1.0347 -1.0347 -0.8035 -0.8035 -0.6984 -0.6984 -0.4742 -0.4742 -0.3401 -0.3401 0.2981 0.2981 4.5365 4.5365 4.7651 4.7651 8.0444 8.0444 11.8562 11.8562 11.9293 11.9293 14.0922 14.0922 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -6.9414 -6.9414 -1.0347 -1.0347 -0.8035 -0.8035 -0.6984 -0.6984 -0.4742 -0.4742 -0.3401 -0.3401 0.2981 0.2981 4.5365 4.5365 4.7651 4.7651 8.0444 8.0444 11.8562 11.8562 11.9293 11.9293 14.0922 14.0922 k = 0.5037 0.2781 0.2101 ( 1563 PWs) bands (ev): -6.9411 -6.9410 -1.0345 -1.0345 -0.8069 -0.8000 -0.6990 -0.6978 -0.4743 -0.4743 -0.3429 -0.3372 0.2981 0.3003 4.5293 4.5348 4.7602 4.7603 8.0501 8.0554 11.8549 11.8549 11.9284 11.9284 14.0943 14.0972 k = 0.5074 0.2674 0.2161 ( 1557 PWs) bands (ev): -6.9399 -6.9397 -1.0342 -1.0342 -0.8101 -0.7964 -0.6996 -0.6972 -0.4747 -0.4746 -0.3454 -0.3342 0.3002 0.3045 4.5127 4.5239 4.7462 4.7467 8.0723 8.0827 11.8475 11.8475 11.9294 11.9296 14.1029 14.1086 k = 0.5110 0.2568 0.2221 ( 1557 PWs) bands (ev): -6.9380 -6.9376 -1.0337 -1.0336 -0.8133 -0.7928 -0.7002 -0.6967 -0.4753 -0.4751 -0.3477 -0.3312 0.3043 0.3109 4.4857 4.5030 4.7246 4.7260 8.1101 8.1255 11.8278 11.8279 11.9396 11.9400 14.1166 14.1250 k = 0.5147 0.2462 0.2281 ( 1557 PWs) bands (ev): -6.9352 -6.9348 -1.0330 -1.0328 -0.8164 -0.7890 -0.7009 -0.6963 -0.4763 -0.4758 -0.3498 -0.3281 0.3104 0.3194 4.4472 4.4706 4.6980 4.7008 8.1622 8.1823 11.7951 11.7951 11.9612 11.9618 14.1333 14.1443 k = 0.5184 0.2356 0.2341 ( 1560 PWs) bands (ev): -6.9317 -6.9311 -1.0322 -1.0318 -0.8194 -0.7852 -0.7016 -0.6959 -0.4775 -0.4766 -0.3516 -0.3251 0.3185 0.3299 4.3964 4.4257 4.6691 4.6733 8.2271 8.2515 11.7525 11.7528 11.9926 11.9934 14.1506 14.1637 k = 0.5221 0.2250 0.2401 ( 1560 PWs) bands (ev): -6.9274 -6.9267 -1.0312 -1.0305 -0.8223 -0.7812 -0.7024 -0.6955 -0.4789 -0.4774 -0.3532 -0.3220 0.3285 0.3425 4.3337 4.3681 4.6398 4.6448 8.3028 8.3312 11.7032 11.7039 12.0325 12.0335 14.1656 14.1806 k = 0.5257 0.2144 0.2461 ( 1560 PWs) bands (ev): -6.9224 -6.9216 -1.0300 -1.0290 -0.8251 -0.7771 -0.7031 -0.6951 -0.4806 -0.4783 -0.3545 -0.3190 0.3403 0.3570 4.2602 4.2988 4.6106 4.6159 8.3874 8.4194 11.6498 11.6512 12.0802 12.0813 14.1761 14.1924 k = 0.5294 0.2038 0.2522 ( 1556 PWs) bands (ev): -6.9166 -6.9157 -1.0287 -1.0272 -0.8278 -0.7729 -0.7038 -0.6948 -0.4824 -0.4791 -0.3555 -0.3160 0.3539 0.3735 4.1776 4.2198 4.5814 4.5865 8.4788 8.5140 11.5945 11.5970 12.1352 12.1365 14.1798 14.1967 k = 0.5331 0.1932 0.2582 ( 1558 PWs) bands (ev): -6.9102 -6.9092 -1.0274 -1.0252 -0.8305 -0.7686 -0.7045 -0.6946 -0.4843 -0.4799 -0.3562 -0.3131 0.3691 0.3918 4.0877 4.1330 4.5518 4.5565 8.5749 8.6130 11.5394 11.5433 12.1971 12.1985 14.1753 14.1922 k = 0.5368 0.1825 0.2642 ( 1561 PWs) bands (ev): -6.9031 -6.9021 -1.0260 -1.0229 -0.8330 -0.7642 -0.7052 -0.6945 -0.4864 -0.4806 -0.3567 -0.3102 0.3859 0.4118 3.9922 4.0402 4.5216 4.5256 8.6735 8.7141 11.4866 11.4922 12.2657 12.2671 14.1618 14.1777 k = 0.5404 0.1719 0.2702 ( 1565 PWs) bands (ev): -6.8955 -6.8943 -1.0246 -1.0205 -0.8355 -0.7596 -0.7058 -0.6945 -0.4885 -0.4813 -0.3569 -0.3074 0.4041 0.4334 3.8925 3.9432 4.4903 4.4937 8.7726 8.8153 11.4378 11.4458 12.3406 12.3421 14.1391 14.1531 k = 0.5441 0.1613 0.2762 ( 1571 PWs) bands (ev): -6.8873 -6.8860 -1.0231 -1.0178 -0.8378 -0.7550 -0.7064 -0.6945 -0.4907 -0.4818 -0.3569 -0.3047 0.4236 0.4566 3.7899 3.8431 4.4581 4.4608 8.8699 8.9142 11.3948 11.4059 12.4215 12.4230 14.1076 14.1189 k = 0.5478 0.1507 0.2822 ( 1571 PWs) bands (ev): -6.8785 -6.8772 -1.0215 -1.0149 -0.8401 -0.7503 -0.7069 -0.6946 -0.4928 -0.4821 -0.3567 -0.3019 0.4443 0.4812 3.6855 3.7413 4.4249 4.4269 8.9632 9.0085 11.3594 11.3745 12.5081 12.5096 14.0683 14.0758 k = 0.5515 0.1401 0.2882 ( 1569 PWs) bands (ev): -6.8693 -6.8679 -1.0200 -1.0117 -0.8422 -0.7455 -0.7072 -0.6948 -0.4948 -0.4822 -0.3562 -0.2990 0.4660 0.5070 3.5802 3.6387 4.3906 4.3921 9.0503 9.0960 11.3333 11.3534 12.6001 12.6016 14.0225 14.0252 k = 0.5551 0.1295 0.2942 ( 1567 PWs) bands (ev): -6.8597 -6.8582 -1.0185 -1.0084 -0.8442 -0.7407 -0.7074 -0.6951 -0.4968 -0.4822 -0.3554 -0.2962 0.4885 0.5338 3.4749 3.5362 4.3556 4.3564 9.1290 9.1743 11.3178 11.3442 12.6971 12.6986 13.9685 13.9717 k = 0.5588 0.1189 0.3002 ( 1567 PWs) bands (ev): -6.8498 -6.8481 -1.0171 -1.0048 -0.8461 -0.7359 -0.7074 -0.6955 -0.4986 -0.4820 -0.3545 -0.2932 0.5117 0.5615 3.3703 3.4347 4.3198 4.3202 9.1974 9.2415 11.3138 11.3479 12.7988 12.8002 13.9077 13.9177 k = 0.5625 0.1083 0.3062 ( 1565 PWs) bands (ev): -6.8396 -6.8378 -1.0157 -1.0012 -0.8479 -0.7312 -0.7071 -0.6960 -0.5004 -0.4816 -0.3533 -0.2902 0.5354 0.5899 3.2672 3.3348 4.2834 4.2835 9.2541 9.2963 11.3217 11.3649 12.9048 12.9059 13.8447 13.8625 k = 0.5662 0.0976 0.3122 ( 1563 PWs) bands (ev): -6.8291 -6.8273 -1.0145 -0.9973 -0.8496 -0.7267 -0.7064 -0.6967 -0.5020 -0.4810 -0.3518 -0.2871 0.5592 0.6188 3.1663 3.2373 4.2462 4.2467 9.2983 9.3379 11.3407 11.3946 13.0146 13.0154 13.7819 13.8084 k = 0.5699 0.0870 0.3182 ( 1569 PWs) bands (ev): -6.8185 -6.8166 -1.0134 -0.9934 -0.8512 -0.7226 -0.7053 -0.6975 -0.5036 -0.4803 -0.3501 -0.2839 0.5829 0.6477 3.0682 3.1429 4.2089 4.2098 9.3298 9.3663 11.3692 11.4350 13.1278 13.1280 13.7219 13.7581 k = 0.5735 0.0764 0.3242 ( 1570 PWs) bands (ev): -6.8078 -6.8059 -1.0124 -0.9894 -0.8527 -0.7192 -0.7034 -0.6984 -0.5050 -0.4793 -0.3480 -0.2805 0.6062 0.6765 2.9736 3.0522 4.1716 4.1727 9.3492 9.3825 11.4044 11.4831 13.2429 13.2437 13.6683 13.7144 k = 0.5772 0.0658 0.3302 ( 1570 PWs) bands (ev): -6.7972 -6.7952 -1.0115 -0.9853 -0.8541 -0.7164 -0.7007 -0.6995 -0.5063 -0.4782 -0.3456 -0.2770 0.6289 0.7049 2.8832 2.9659 4.1344 4.1358 9.3578 9.3877 11.4426 11.5347 13.3584 13.3616 13.6255 13.6807 k = 0.5809 0.0552 0.3362 ( 1570 PWs) bands (ev): -6.7866 -6.7845 -1.0108 -0.9812 -0.8554 -0.7144 -0.7006 -0.6971 -0.5076 -0.4771 -0.3429 -0.2733 0.6505 0.7323 2.7977 2.8847 4.0976 4.0992 9.3571 9.3837 11.4795 11.5847 13.4684 13.4799 13.6032 13.6614 k = 0.5846 0.0446 0.3422 ( 1570 PWs) bands (ev): -6.7761 -6.7740 -1.0103 -0.9771 -0.8566 -0.7130 -0.7018 -0.6930 -0.5089 -0.4758 -0.3399 -0.2694 0.6708 0.7584 2.7177 2.8092 4.0612 4.0630 9.3486 9.3722 11.5104 11.6278 13.5369 13.5909 13.6407 13.6670 k = 0.5882 0.0340 0.3482 ( 1566 PWs) bands (ev): -6.7659 -6.7638 -1.0099 -0.9730 -0.8577 -0.7118 -0.7031 -0.6887 -0.5101 -0.4744 -0.3366 -0.2654 0.6893 0.7827 2.6441 2.7400 4.0255 4.0274 9.3341 9.3548 11.5312 11.6588 13.5595 13.6511 13.7430 13.7455 k = 0.5919 0.0233 0.3542 ( 1569 PWs) bands (ev): -6.7561 -6.7539 -1.0097 -0.9690 -0.8588 -0.7109 -0.7045 -0.6842 -0.5113 -0.4730 -0.3330 -0.2613 0.7057 0.8048 2.5776 2.6779 3.9905 3.9925 9.3149 9.3331 11.5388 11.6737 13.5927 13.6918 13.8591 13.8635 k = 0.5956 0.0127 0.3602 ( 1567 PWs) bands (ev): -6.7466 -6.7444 -1.0097 -0.9651 -0.8597 -0.7101 -0.7060 -0.6796 -0.5127 -0.4716 -0.3291 -0.2572 0.7198 0.8243 2.5188 2.6234 3.9565 3.9585 9.2924 9.3083 11.5313 11.6701 13.6480 13.7495 13.9788 13.9831 k = 0.5993 0.0021 0.3662 ( 1569 PWs) bands (ev): -6.7376 -6.7354 -1.0098 -0.9613 -0.8606 -0.7095 -0.7075 -0.6751 -0.5142 -0.4703 -0.3251 -0.2531 0.7313 0.8406 2.4686 2.5769 3.9236 3.9256 9.2677 9.2816 11.5082 11.6478 13.7266 13.8267 14.0975 14.1017 k = 0.6029-0.0085 0.3722 ( 1567 PWs) bands (ev): -6.7293 -6.7270 -1.0101 -0.9578 -0.8614 -0.7090 -0.7090 -0.6706 -0.5158 -0.4690 -0.3209 -0.2491 0.7401 0.8536 2.4274 2.5390 3.8919 3.8938 9.2417 9.2538 11.4706 11.6084 13.8263 13.9219 14.2136 14.2177 k = 0.6066-0.0191 0.3782 ( 1571 PWs) bands (ev): -6.7215 -6.7193 -1.0105 -0.9545 -0.8623 -0.7106 -0.7088 -0.6663 -0.5176 -0.4678 -0.3168 -0.2453 0.7464 0.8630 2.3958 2.5098 3.8615 3.8632 9.2151 9.2256 11.4201 11.5542 13.9434 14.0316 14.3258 14.3301 k = 0.6103-0.0297 0.3842 ( 1575 PWs) bands (ev): -6.7146 -6.7123 -1.0112 -0.9514 -0.8631 -0.7122 -0.7087 -0.6620 -0.5198 -0.4667 -0.3129 -0.2420 0.7502 0.8689 2.3739 2.4895 3.8325 3.8341 9.1887 9.1976 11.3588 11.4880 14.0735 14.1513 14.4330 14.4377 k = 0.6140-0.0403 0.3902 ( 1573 PWs) bands (ev): -6.7085 -6.7062 -1.0119 -0.9487 -0.8639 -0.7137 -0.7088 -0.6579 -0.5221 -0.4658 -0.3094 -0.2392 0.7521 0.8718 2.3617 2.4779 3.8051 3.8065 9.1627 9.1703 11.2887 11.4126 14.2105 14.2746 14.5343 14.5397 k = 0.6176-0.0509 0.3962 ( 1571 PWs) bands (ev): -6.7032 -6.7010 -1.0127 -0.9463 -0.8648 -0.7151 -0.7091 -0.6540 -0.5247 -0.4650 -0.3064 -0.2371 0.7525 0.8720 2.3591 2.4750 3.7794 3.7806 9.1378 9.1442 11.2118 11.3303 14.3458 14.3913 14.6288 14.6356 k = 0.6213-0.0616 0.4022 ( 1571 PWs) bands (ev): -6.6990 -6.6968 -1.0137 -0.9443 -0.8657 -0.7165 -0.7098 -0.6503 -0.5277 -0.4644 -0.3042 -0.2360 0.7523 0.8704 2.3655 2.4802 3.7554 3.7563 9.1142 9.1194 11.1299 11.2430 14.4635 14.4861 14.7153 14.7248 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.6188-0.0686 0.4185 ( 1573 PWs) bands (ev): -6.6957 -6.6935 -1.0147 -0.9425 -0.8668 -0.7203 -0.7082 -0.6467 -0.5311 -0.4641 -0.3030 -0.2360 0.7524 0.8682 2.3813 2.4940 3.7267 3.7314 9.0996 9.1054 11.0445 11.1526 14.5081 14.5417 14.7138 14.7590 k = 0.6125-0.0650 0.4287 ( 1573 PWs) bands (ev): -6.6953 -6.6931 -1.0143 -0.9420 -0.8670 -0.7245 -0.7037 -0.6465 -0.5313 -0.4645 -0.3027 -0.2356 0.7530 0.8687 2.3841 2.4970 3.7107 3.7200 9.1227 9.1318 11.0454 11.1538 14.4373 14.5095 14.5935 14.6712 k = 0.6062-0.0613 0.4389 ( 1571 PWs) bands (ev): -6.6947 -6.6925 -1.0136 -0.9411 -0.8673 -0.7287 -0.6990 -0.6460 -0.5315 -0.4650 -0.3024 -0.2348 0.7541 0.8697 2.3889 2.5019 3.6861 3.7000 9.1617 9.1746 11.0468 11.1556 14.3287 14.4098 14.5114 14.5873 k = 0.6000-0.0577 0.4491 ( 1569 PWs) bands (ev): -6.6938 -6.6916 -1.0127 -0.9400 -0.8677 -0.7326 -0.6946 -0.6451 -0.5318 -0.4657 -0.3018 -0.2338 0.7555 0.8710 2.3955 2.5088 3.6535 3.6719 9.2162 9.2330 11.0486 11.1582 14.1974 14.2690 14.4508 14.5082 k = 0.5938-0.0541 0.4593 ( 1572 PWs) bands (ev): -6.6927 -6.6905 -1.0116 -0.9385 -0.8683 -0.7361 -0.6907 -0.6437 -0.5322 -0.4668 -0.3011 -0.2325 0.7573 0.8726 2.4040 2.5177 3.6135 3.6363 9.2853 9.3061 11.0509 11.1613 14.0562 14.1208 14.3830 14.4265 k = 0.5875-0.0505 0.4695 ( 1574 PWs) bands (ev): -6.6914 -6.6891 -1.0104 -0.9369 -0.8689 -0.7393 -0.6877 -0.6416 -0.5327 -0.4679 -0.3003 -0.2310 0.7593 0.8745 2.4143 2.5285 3.5671 3.5942 9.3680 9.3929 11.0534 11.1649 13.9116 13.9713 14.3062 14.3393 k = 0.5813-0.0469 0.4797 ( 1576 PWs) bands (ev): -6.6899 -6.6876 -1.0089 -0.9350 -0.8695 -0.7419 -0.6856 -0.6385 -0.5333 -0.4692 -0.2993 -0.2292 0.7617 0.8766 2.4263 2.5412 3.5153 3.5466 9.4632 9.4924 11.0561 11.1687 13.7664 13.8225 14.2217 14.2467 k = 0.5750-0.0433 0.4899 ( 1580 PWs) bands (ev): -6.6883 -6.6860 -1.0073 -0.9330 -0.8703 -0.7440 -0.6846 -0.6346 -0.5340 -0.4707 -0.2982 -0.2272 0.7641 0.8789 2.4402 2.5558 3.4592 3.4945 9.5696 9.6032 11.0587 11.1728 13.6224 13.6756 14.1315 14.1498 k = 0.5687-0.0397 0.5001 ( 1581 PWs) bands (ev): -6.6865 -6.6842 -1.0057 -0.9310 -0.8711 -0.7456 -0.6846 -0.6298 -0.5348 -0.4722 -0.2970 -0.2249 0.7667 0.8813 2.4556 2.5723 3.3998 3.4390 9.6858 9.7242 11.0612 11.1767 13.4804 13.5314 14.0370 14.0500 k = 0.5625-0.0361 0.5103 ( 1581 PWs) bands (ev): -6.6847 -6.6823 -1.0039 -0.9289 -0.8718 -0.7466 -0.6855 -0.6244 -0.5357 -0.4738 -0.2957 -0.2225 0.7693 0.8837 2.4727 2.5905 3.3382 3.3811 9.8103 9.8539 11.0631 11.1803 13.3415 13.3909 13.9396 13.9495 k = 0.5563-0.0325 0.5205 ( 1587 PWs) bands (ev): -6.6827 -6.6803 -1.0022 -0.9269 -0.8725 -0.7470 -0.6870 -0.6188 -0.5366 -0.4755 -0.2942 -0.2200 0.7718 0.8861 2.4913 2.6106 3.2754 3.3219 9.9414 9.9906 11.0643 11.1833 13.2064 13.2549 13.8400 13.8504 k = 0.5500-0.0289 0.5307 ( 1586 PWs) bands (ev): -6.6808 -6.6784 -1.0005 -0.9251 -0.8731 -0.7469 -0.6891 -0.6129 -0.5376 -0.4772 -0.2927 -0.2174 0.7742 0.8884 2.5112 2.6323 3.2127 3.2623 10.0771 10.1327 11.0646 11.1852 13.0761 13.1247 13.7404 13.7536 k = 0.5437-0.0253 0.5409 ( 1585 PWs) bands (ev): -6.6789 -6.6765 -0.9989 -0.9234 -0.8736 -0.7462 -0.6916 -0.6071 -0.5385 -0.4788 -0.2911 -0.2147 0.7763 0.8905 2.5323 2.6557 3.1510 3.2033 10.2152 10.2780 11.0635 11.1856 12.9518 13.0014 13.6429 13.6600 k = 0.5375-0.0217 0.5511 ( 1582 PWs) bands (ev): -6.6771 -6.6746 -0.9973 -0.9220 -0.8739 -0.7449 -0.6944 -0.6015 -0.5395 -0.4804 -0.2895 -0.2120 0.7781 0.8924 2.5543 2.6807 3.0914 3.1459 10.3527 10.4240 11.0608 11.1841 12.8350 12.8868 13.5495 13.5707 k = 0.5312-0.0180 0.5613 ( 1582 PWs) bands (ev): -6.6754 -6.6729 -0.9959 -0.9209 -0.8741 -0.7433 -0.6973 -0.5964 -0.5404 -0.4818 -0.2879 -0.2095 0.7796 0.8939 2.5767 2.7071 3.0352 3.0908 10.4862 10.5672 11.0565 11.1801 12.7277 12.7830 13.4623 13.4871 k = 0.5250-0.0144 0.5715 ( 1584 PWs) bands (ev): -6.6739 -6.6714 -0.9948 -0.9200 -0.8741 -0.7414 -0.7004 -0.5919 -0.5411 -0.4831 -0.2865 -0.2072 0.7806 0.8951 2.5989 2.7349 2.9837 3.0388 10.6110 10.7029 11.0506 11.1732 12.6328 12.6928 13.3833 13.4113 k = 0.5188-0.0108 0.5818 ( 1582 PWs) bands (ev): -6.6727 -6.6701 -0.9938 -0.9195 -0.8740 -0.7392 -0.7033 -0.5883 -0.5416 -0.4842 -0.2852 -0.2052 0.7813 0.8959 2.6199 2.7636 2.9387 2.9909 10.7210 10.8248 11.0443 11.1631 12.5538 12.6193 13.3151 13.3454 k = 0.5125-0.0072 0.5920 ( 1582 PWs) bands (ev): -6.6717 -6.6691 -0.9931 -0.9191 -0.8738 -0.7372 -0.7058 -0.5857 -0.5419 -0.4851 -0.2841 -0.2036 0.7816 0.8964 2.6379 2.7925 2.9028 2.9481 10.8082 10.9220 11.0422 11.1500 12.4949 12.5659 13.2610 13.2924 k = 0.5062-0.0036 0.6022 ( 1572 PWs) bands (ev): -6.6710 -6.6685 -0.9926 -0.9189 -0.8736 -0.7356 -0.7077 -0.5841 -0.5419 -0.4855 -0.2834 -0.2025 0.7816 0.8967 2.6503 2.8187 2.8802 2.9125 10.8631 10.9766 11.0548 11.1367 12.4597 12.5346 13.2248 13.2565 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -6.6708 -6.6682 -0.9924 -0.9188 -0.8735 -0.7349 -0.7083 -0.5835 -0.5418 -0.4857 -0.2831 -0.2021 0.7816 0.8967 2.6547 2.8308 2.8760 2.8936 10.8802 10.9893 11.0680 11.1311 12.4487 12.5250 13.2116 13.2430 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -6.6708 -6.6682 -0.9924 -0.9188 -0.8735 -0.7349 -0.7083 -0.5835 -0.5418 -0.4857 -0.2831 -0.2021 0.7816 0.8967 2.6547 2.8308 2.8760 2.8936 10.8802 10.9893 11.0680 11.1311 12.4487 12.5250 13.2116 13.2430 k = 0.5000 0.0072 0.6022 ( 1578 PWs) bands (ev): -6.6713 -6.6687 -0.9925 -0.9193 -0.8734 -0.7350 -0.7084 -0.5844 -0.5413 -0.4858 -0.2835 -0.2026 0.7818 0.8970 2.6452 2.8102 2.8831 2.9241 10.8660 10.9866 11.0627 11.1470 12.4425 12.5179 13.2249 13.2588 k = 0.5000 0.0144 0.5920 ( 1580 PWs) bands (ev): -6.6726 -6.6701 -0.9926 -0.9206 -0.8729 -0.7348 -0.7083 -0.5868 -0.5396 -0.4859 -0.2846 -0.2039 0.7823 0.8979 2.6225 2.7743 2.9156 2.9729 10.8326 10.9639 11.0710 11.1757 12.4263 12.4990 13.2636 13.3030 k = 0.5000 0.0217 0.5818 ( 1582 PWs) bands (ev): -6.6749 -6.6723 -0.9927 -0.9226 -0.8720 -0.7346 -0.7082 -0.5904 -0.5371 -0.4860 -0.2865 -0.2061 0.7831 0.8992 2.5952 2.7397 2.9617 3.0267 10.7905 10.9241 11.0920 11.2032 12.4052 12.4738 13.3243 13.3695 k = 0.5000 0.0289 0.5715 ( 1582 PWs) bands (ev): -6.6780 -6.6754 -0.9929 -0.9252 -0.8710 -0.7343 -0.7081 -0.5949 -0.5341 -0.4862 -0.2890 -0.2090 0.7838 0.9005 2.5686 2.7094 3.0152 3.0837 10.7444 10.8779 11.1133 11.2250 12.3852 12.4484 13.4025 13.4527 k = 0.5000 0.0361 0.5613 ( 1580 PWs) bands (ev): -6.6819 -6.6794 -0.9931 -0.9283 -0.8698 -0.7339 -0.7080 -0.6000 -0.5310 -0.4864 -0.2920 -0.2125 0.7841 0.9014 2.5456 2.6844 3.0733 3.1431 10.6961 10.8287 11.1297 11.2387 12.3709 12.4281 13.4939 13.5481 k = 0.5000 0.0433 0.5511 ( 1580 PWs) bands (ev): -6.6867 -6.6842 -0.9934 -0.9319 -0.8686 -0.7334 -0.7078 -0.6055 -0.5278 -0.4866 -0.2956 -0.2167 0.7839 0.9013 2.5279 2.6654 3.1346 3.2044 10.6462 10.7775 11.1392 11.2434 12.3655 12.4169 13.5953 13.6529 k = 0.5000 0.0505 0.5409 ( 1578 PWs) bands (ev): -6.6922 -6.6897 -0.9937 -0.9358 -0.8674 -0.7328 -0.7077 -0.6113 -0.5247 -0.4868 -0.2995 -0.2212 0.7826 0.8999 2.5167 2.6530 3.1980 3.2672 10.5950 10.7247 11.1410 11.2389 12.3705 12.4175 13.7046 13.7649 k = 0.5000 0.0577 0.5307 ( 1578 PWs) bands (ev): -6.6985 -6.6960 -0.9941 -0.9400 -0.8661 -0.7322 -0.7075 -0.6174 -0.5218 -0.4870 -0.3037 -0.2261 0.7800 0.8965 2.5127 2.6476 3.2631 3.3311 10.5425 10.6701 11.1353 11.2261 12.3859 12.4313 13.8198 13.8825 k = 0.5000 0.0650 0.5205 ( 1582 PWs) bands (ev): -6.7055 -6.7030 -0.9947 -0.9444 -0.8650 -0.7315 -0.7075 -0.6236 -0.5191 -0.4873 -0.3081 -0.2312 0.7756 0.8908 2.5164 2.6495 3.3293 3.3959 10.4884 10.6134 11.1234 11.2067 12.4108 12.4579 13.9398 14.0046 k = 0.5000 0.0722 0.5103 ( 1584 PWs) bands (ev): -6.7131 -6.7107 -0.9953 -0.9490 -0.8638 -0.7308 -0.7074 -0.6299 -0.5167 -0.4874 -0.3126 -0.2365 0.7694 0.8824 2.5283 2.6591 3.3961 3.4612 10.4325 10.5542 11.1071 11.1827 12.4443 12.4959 14.0631 14.1300 k = 0.5000 0.0794 0.5001 ( 1580 PWs) bands (ev): -6.7213 -6.7189 -0.9960 -0.9536 -0.8626 -0.7299 -0.7074 -0.6362 -0.5144 -0.4875 -0.3170 -0.2417 0.7610 0.8712 2.5486 2.6765 3.4634 3.5267 10.3742 10.4920 11.0885 11.1564 12.4852 12.5430 14.1883 14.2575 k = 0.5000 0.0866 0.4899 ( 1574 PWs) bands (ev): -6.7301 -6.7277 -0.9968 -0.9582 -0.8615 -0.7290 -0.7075 -0.6424 -0.5124 -0.4875 -0.3214 -0.2468 0.7503 0.8571 2.5773 2.7017 3.5306 3.5922 10.3131 10.4263 11.0698 11.1300 12.5321 12.5969 14.3131 14.3851 k = 0.5000 0.0938 0.4797 ( 1574 PWs) bands (ev): -6.7393 -6.7370 -0.9978 -0.9629 -0.8604 -0.7281 -0.7077 -0.6486 -0.5106 -0.4875 -0.3257 -0.2519 0.7375 0.8402 2.6141 2.7345 3.5977 3.6574 10.2487 10.3569 11.0526 11.1054 12.5831 12.6551 14.4327 14.5088 k = 0.5000 0.1010 0.4695 ( 1568 PWs) bands (ev): -6.7489 -6.7466 -0.9987 -0.9675 -0.8593 -0.7271 -0.7080 -0.6546 -0.5090 -0.4875 -0.3297 -0.2567 0.7225 0.8207 2.6587 2.7749 3.6642 3.7220 10.1808 10.2835 11.0385 11.0839 12.6364 12.7156 14.5349 14.6187 k = 0.5000 0.1083 0.4593 ( 1568 PWs) bands (ev): -6.7588 -6.7566 -0.9999 -0.9720 -0.8582 -0.7263 -0.7085 -0.6604 -0.5076 -0.4875 -0.3335 -0.2614 0.7055 0.7988 2.7109 2.8225 3.7300 3.7859 10.1090 10.2061 11.0286 11.0668 12.6900 12.7761 14.5869 14.6845 k = 0.5000 0.1155 0.4491 ( 1564 PWs) bands (ev): -6.7691 -6.7669 -1.0012 -0.9765 -0.8570 -0.7254 -0.7092 -0.6658 -0.5063 -0.4873 -0.3370 -0.2659 0.6867 0.7749 2.7701 2.8770 3.7948 3.8488 10.0331 10.1248 11.0235 11.0550 12.7413 12.8340 14.5487 14.6549 k = 0.5000 0.1227 0.4389 ( 1568 PWs) bands (ev): -6.7795 -6.7774 -1.0026 -0.9810 -0.8559 -0.7248 -0.7101 -0.6710 -0.5051 -0.4873 -0.3403 -0.2701 0.6665 0.7494 2.8357 2.9379 3.8585 3.9104 9.9533 10.0396 11.0236 11.0489 12.7877 12.8863 14.4467 14.5523 k = 0.5000 0.1299 0.4287 ( 1566 PWs) bands (ev): -6.7901 -6.7880 -1.0041 -0.9852 -0.8546 -0.7244 -0.7110 -0.6755 -0.5039 -0.4871 -0.3432 -0.2741 0.6449 0.7226 2.9074 3.0047 3.9207 3.9706 9.8695 9.9508 11.0293 11.0489 12.8259 12.9292 14.3294 14.4325 k = 0.5000 0.1371 0.4185 ( 1566 PWs) bands (ev): -6.8007 -6.7987 -1.0057 -0.9894 -0.8533 -0.7246 -0.7119 -0.6795 -0.5027 -0.4870 -0.3458 -0.2778 0.6225 0.6948 2.9843 3.0771 3.9813 4.0292 9.7819 9.8586 11.0407 11.0551 12.8522 12.9579 14.2204 14.3197 k = 0.5000 0.1443 0.4082 ( 1570 PWs) bands (ev): -6.8113 -6.8094 -1.0074 -0.9935 -0.8519 -0.7257 -0.7125 -0.6829 -0.5016 -0.4868 -0.3482 -0.2814 0.5993 0.6665 3.0662 3.1544 4.0402 4.0860 9.6907 9.7631 11.0576 11.0675 12.8626 12.9674 14.1312 14.2244 k = 0.5000 0.1516 0.3980 ( 1564 PWs) bands (ev): -6.8219 -6.8201 -1.0091 -0.9973 -0.8504 -0.7277 -0.7126 -0.6855 -0.5003 -0.4866 -0.3502 -0.2848 0.5758 0.6380 3.1522 3.2362 4.0972 4.1409 9.5961 9.6646 11.0800 11.0860 12.8539 12.9535 14.0685 14.1518 k = 0.5000 0.1588 0.3878 ( 1562 PWs) bands (ev): -6.8324 -6.8306 -1.0109 -1.0010 -0.8488 -0.7307 -0.7122 -0.6876 -0.4989 -0.4863 -0.3519 -0.2880 0.5521 0.6094 3.2420 3.3219 4.1521 4.1936 9.4986 9.5635 11.1078 11.1104 12.8250 12.9152 14.0340 14.1040 k = 0.5000 0.1660 0.3776 ( 1564 PWs) bands (ev): -6.8426 -6.8409 -1.0128 -1.0045 -0.8472 -0.7343 -0.7116 -0.6893 -0.4975 -0.4860 -0.3533 -0.2910 0.5285 0.5811 3.3349 3.4108 4.2048 4.2442 9.3983 9.4599 11.1401 11.1411 12.7771 12.8555 14.0248 14.0796 k = 0.5000 0.1732 0.3674 ( 1566 PWs) bands (ev): -6.8527 -6.8510 -1.0147 -1.0079 -0.8454 -0.7384 -0.7108 -0.6906 -0.4960 -0.4856 -0.3545 -0.2940 0.5052 0.5534 3.4303 3.5024 4.2553 4.2924 9.2956 9.3541 11.1758 11.1787 12.7139 12.7802 14.0348 14.0747 k = 0.5000 0.1804 0.3572 ( 1562 PWs) bands (ev): -6.8624 -6.8608 -1.0165 -1.0110 -0.8435 -0.7427 -0.7099 -0.6915 -0.4944 -0.4851 -0.3555 -0.2969 0.4825 0.5263 3.5275 3.5961 4.3034 4.3382 9.1912 9.2467 11.2163 11.2212 12.6404 12.6957 14.0572 14.0838 k = 0.5000 0.1876 0.3470 ( 1568 PWs) bands (ev): -6.8717 -6.8703 -1.0185 -1.0140 -0.8416 -0.7472 -0.7091 -0.6923 -0.4927 -0.4845 -0.3562 -0.2997 0.4605 0.5002 3.6260 3.6911 4.3491 4.3816 9.0854 9.1381 11.2613 11.2678 12.5612 12.6070 14.0857 14.1018 k = 0.5000 0.1949 0.3368 ( 1568 PWs) bands (ev): -6.8806 -6.8793 -1.0203 -1.0168 -0.8395 -0.7517 -0.7082 -0.6929 -0.4910 -0.4838 -0.3567 -0.3025 0.4393 0.4752 3.7249 3.7866 4.3924 4.4225 8.9789 9.0289 11.3104 11.3181 12.4800 12.5181 14.1150 14.1244 k = 0.5000 0.2021 0.3266 ( 1566 PWs) bands (ev): -6.8891 -6.8878 -1.0221 -1.0194 -0.8373 -0.7562 -0.7072 -0.6933 -0.4891 -0.4831 -0.3569 -0.3052 0.4192 0.4514 3.8234 3.8818 4.4333 4.4610 8.8726 8.9197 11.3630 11.3715 12.3999 12.4317 14.1405 14.1489 k = 0.5000 0.2093 0.3164 ( 1564 PWs) bands (ev): -6.8971 -6.8959 -1.0239 -1.0219 -0.8349 -0.7606 -0.7063 -0.6937 -0.4872 -0.4822 -0.3568 -0.3080 0.4003 0.4289 3.9205 3.9756 4.4719 4.4971 8.7671 8.8115 11.4183 11.4275 12.3229 12.3496 14.1604 14.1714 k = 0.5000 0.2165 0.3062 ( 1562 PWs) bands (ev): -6.9045 -6.9034 -1.0256 -1.0241 -0.8325 -0.7650 -0.7055 -0.6941 -0.4853 -0.4813 -0.3566 -0.3108 0.3827 0.4080 4.0152 4.0669 4.5083 4.5310 8.6636 8.7051 11.4757 11.4852 12.2505 12.2731 14.1744 14.1881 k = 0.5000 0.2237 0.2960 ( 1558 PWs) bands (ev): -6.9113 -6.9103 -1.0271 -1.0260 -0.8300 -0.7693 -0.7046 -0.6944 -0.4835 -0.4803 -0.3561 -0.3136 0.3665 0.3886 4.1062 4.1544 4.5429 4.5629 8.5632 8.6016 11.5341 11.5436 12.1838 12.2028 14.1819 14.1972 k = 0.5000 0.2309 0.2858 ( 1558 PWs) bands (ev): -6.9175 -6.9166 -1.0286 -1.0278 -0.8274 -0.7735 -0.7038 -0.6948 -0.4817 -0.4793 -0.3553 -0.3165 0.3518 0.3709 4.1920 4.2364 4.5758 4.5931 8.4672 8.5024 11.5924 11.6017 12.1235 12.1395 14.1824 14.1984 k = 0.5000 0.2382 0.2756 ( 1560 PWs) bands (ev): -6.9230 -6.9223 -1.0299 -1.0294 -0.8248 -0.7777 -0.7031 -0.6951 -0.4801 -0.4784 -0.3543 -0.3194 0.3387 0.3550 4.2710 4.3111 4.6077 4.6220 8.3771 8.4089 11.6493 11.6581 12.0701 12.0835 14.1763 14.1920 k = 0.5000 0.2454 0.2654 ( 1562 PWs) bands (ev): -6.9279 -6.9272 -1.0312 -1.0308 -0.8220 -0.7817 -0.7023 -0.6955 -0.4786 -0.4775 -0.3530 -0.3223 0.3273 0.3410 4.3415 4.3766 4.6389 4.6500 8.2944 8.3224 11.7033 11.7114 12.0241 12.0352 14.1647 14.1792 k = 0.5000 0.2526 0.2552 ( 1558 PWs) bands (ev): -6.9320 -6.9315 -1.0322 -1.0320 -0.8191 -0.7855 -0.7016 -0.6959 -0.4772 -0.4765 -0.3515 -0.3253 0.3177 0.3288 4.4017 4.4311 4.6696 4.6773 8.2207 8.2448 11.7525 11.7595 11.9860 11.9948 14.1492 14.1621 k = 0.5000 0.2598 0.2449 ( 1554 PWs) bands (ev): -6.9354 -6.9350 -1.0330 -1.0329 -0.8161 -0.7893 -0.7009 -0.6963 -0.4761 -0.4758 -0.3496 -0.3283 0.3099 0.3187 4.4504 4.4737 4.6990 4.7036 8.1579 8.1777 11.7948 11.8004 11.9566 11.9631 14.1321 14.1428 k = 0.5000 0.2670 0.2347 ( 1554 PWs) bands (ev): -6.9381 -6.9378 -1.0337 -1.0337 -0.8131 -0.7930 -0.7002 -0.6967 -0.4752 -0.4751 -0.3476 -0.3314 0.3040 0.3105 4.4875 4.5045 4.7255 4.7277 8.1076 8.1227 11.8274 11.8311 11.9370 11.9410 14.1157 14.1240 k = 0.5000 0.2742 0.2245 ( 1556 PWs) bands (ev): -6.9400 -6.9397 -1.0342 -1.0342 -0.8100 -0.7966 -0.6995 -0.6972 -0.4746 -0.4746 -0.3453 -0.3343 0.3000 0.3043 4.5135 4.5245 4.7467 4.7474 8.0712 8.0814 11.8472 11.8487 11.9285 11.9301 14.1025 14.1081 k = 0.5000 0.2815 0.2143 ( 1564 PWs) bands (ev): -6.9411 -6.9410 -1.0346 -1.0346 -0.8068 -0.8001 -0.6990 -0.6978 -0.4743 -0.4743 -0.3428 -0.3373 0.2981 0.3002 4.5295 4.5349 4.7604 4.7605 8.0499 8.0550 11.8548 11.8550 11.9283 11.9285 14.0942 14.0970 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -6.9414 -6.9414 -1.0347 -1.0347 -0.8035 -0.8035 -0.6984 -0.6984 -0.4742 -0.4742 -0.3401 -0.3401 0.2981 0.2981 4.5365 4.5365 4.7651 4.7651 8.0444 8.0444 11.8562 11.8562 11.9293 11.9293 14.0922 14.0922 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -6.9414 -6.9414 -1.0347 -1.0347 -0.8035 -0.8035 -0.6984 -0.6984 -0.4742 -0.4742 -0.3401 -0.3401 0.2981 0.2981 4.5365 4.5365 4.7651 4.7651 8.0444 8.0444 11.8562 11.8562 11.9293 11.9293 14.0922 14.0922 k = 0.4963 0.2866 0.2161 ( 1563 PWs) bands (ev): -6.9411 -6.9410 -1.0345 -1.0345 -0.8069 -0.8000 -0.6990 -0.6978 -0.4743 -0.4743 -0.3429 -0.3372 0.2981 0.3003 4.5293 4.5348 4.7602 4.7603 8.0501 8.0554 11.8549 11.8549 11.9284 11.9284 14.0943 14.0972 k = 0.4926 0.2844 0.2281 ( 1557 PWs) bands (ev): -6.9399 -6.9397 -1.0342 -1.0342 -0.8101 -0.7964 -0.6996 -0.6972 -0.4747 -0.4746 -0.3454 -0.3342 0.3002 0.3045 4.5127 4.5239 4.7462 4.7467 8.0723 8.0827 11.8475 11.8475 11.9294 11.9296 14.1029 14.1086 k = 0.4890 0.2823 0.2401 ( 1557 PWs) bands (ev): -6.9380 -6.9376 -1.0337 -1.0336 -0.8133 -0.7928 -0.7002 -0.6967 -0.4753 -0.4751 -0.3477 -0.3312 0.3043 0.3109 4.4857 4.5030 4.7246 4.7260 8.1101 8.1255 11.8278 11.8279 11.9396 11.9401 14.1166 14.1250 k = 0.4853 0.2802 0.2522 ( 1557 PWs) bands (ev): -6.9352 -6.9348 -1.0330 -1.0328 -0.8164 -0.7890 -0.7009 -0.6963 -0.4763 -0.4758 -0.3498 -0.3281 0.3104 0.3194 4.4472 4.4706 4.6980 4.7008 8.1622 8.1823 11.7951 11.7951 11.9612 11.9618 14.1333 14.1443 k = 0.4816 0.2781 0.2642 ( 1560 PWs) bands (ev): -6.9317 -6.9311 -1.0322 -1.0318 -0.8194 -0.7852 -0.7016 -0.6959 -0.4775 -0.4766 -0.3516 -0.3251 0.3185 0.3299 4.3964 4.4257 4.6691 4.6733 8.2271 8.2515 11.7525 11.7528 11.9926 11.9934 14.1506 14.1637 k = 0.4779 0.2759 0.2762 ( 1560 PWs) bands (ev): -6.9274 -6.9267 -1.0312 -1.0305 -0.8223 -0.7812 -0.7024 -0.6955 -0.4789 -0.4774 -0.3532 -0.3220 0.3285 0.3425 4.3337 4.3681 4.6398 4.6448 8.3028 8.3312 11.7032 11.7039 12.0325 12.0335 14.1656 14.1806 k = 0.4743 0.2738 0.2882 ( 1560 PWs) bands (ev): -6.9224 -6.9216 -1.0300 -1.0290 -0.8251 -0.7771 -0.7031 -0.6951 -0.4806 -0.4783 -0.3545 -0.3190 0.3403 0.3570 4.2602 4.2988 4.6106 4.6159 8.3874 8.4194 11.6498 11.6512 12.0802 12.0813 14.1761 14.1924 k = 0.4706 0.2717 0.3002 ( 1556 PWs) bands (ev): -6.9166 -6.9157 -1.0287 -1.0272 -0.8278 -0.7729 -0.7038 -0.6948 -0.4824 -0.4791 -0.3555 -0.3160 0.3539 0.3735 4.1776 4.2198 4.5814 4.5865 8.4788 8.5140 11.5945 11.5970 12.1352 12.1365 14.1798 14.1967 k = 0.4669 0.2696 0.3122 ( 1558 PWs) bands (ev): -6.9102 -6.9092 -1.0274 -1.0252 -0.8305 -0.7686 -0.7045 -0.6946 -0.4843 -0.4799 -0.3562 -0.3131 0.3691 0.3918 4.0877 4.1330 4.5518 4.5565 8.5749 8.6130 11.5394 11.5433 12.1971 12.1985 14.1753 14.1922 k = 0.4632 0.2674 0.3242 ( 1561 PWs) bands (ev): -6.9031 -6.9021 -1.0260 -1.0229 -0.8330 -0.7642 -0.7052 -0.6945 -0.4864 -0.4806 -0.3567 -0.3102 0.3859 0.4118 3.9922 4.0402 4.5216 4.5256 8.6735 8.7141 11.4866 11.4922 12.2657 12.2671 14.1618 14.1777 k = 0.4596 0.2653 0.3362 ( 1565 PWs) bands (ev): -6.8955 -6.8943 -1.0246 -1.0205 -0.8355 -0.7596 -0.7058 -0.6945 -0.4885 -0.4813 -0.3569 -0.3074 0.4041 0.4334 3.8925 3.9432 4.4903 4.4937 8.7726 8.8153 11.4378 11.4458 12.3406 12.3421 14.1391 14.1531 k = 0.4559 0.2632 0.3482 ( 1571 PWs) bands (ev): -6.8873 -6.8860 -1.0231 -1.0178 -0.8378 -0.7550 -0.7064 -0.6945 -0.4907 -0.4818 -0.3569 -0.3047 0.4236 0.4566 3.7899 3.8431 4.4581 4.4608 8.8699 8.9142 11.3948 11.4059 12.4215 12.4230 14.1076 14.1189 k = 0.4522 0.2611 0.3602 ( 1571 PWs) bands (ev): -6.8785 -6.8772 -1.0215 -1.0149 -0.8401 -0.7503 -0.7069 -0.6946 -0.4928 -0.4821 -0.3567 -0.3019 0.4443 0.4812 3.6855 3.7413 4.4249 4.4269 8.9632 9.0085 11.3594 11.3745 12.5081 12.5096 14.0683 14.0758 k = 0.4485 0.2590 0.3722 ( 1569 PWs) bands (ev): -6.8693 -6.8679 -1.0200 -1.0117 -0.8422 -0.7455 -0.7072 -0.6948 -0.4948 -0.4822 -0.3562 -0.2990 0.4660 0.5070 3.5802 3.6387 4.3906 4.3921 9.0503 9.0960 11.3333 11.3534 12.6001 12.6016 14.0225 14.0252 k = 0.4449 0.2568 0.3842 ( 1567 PWs) bands (ev): -6.8597 -6.8582 -1.0185 -1.0084 -0.8442 -0.7407 -0.7074 -0.6951 -0.4968 -0.4822 -0.3554 -0.2962 0.4885 0.5338 3.4749 3.5362 4.3556 4.3564 9.1290 9.1743 11.3178 11.3442 12.6971 12.6986 13.9685 13.9717 k = 0.4412 0.2547 0.3962 ( 1567 PWs) bands (ev): -6.8498 -6.8481 -1.0171 -1.0048 -0.8461 -0.7359 -0.7074 -0.6955 -0.4986 -0.4820 -0.3545 -0.2932 0.5117 0.5615 3.3703 3.4347 4.3198 4.3202 9.1974 9.2415 11.3138 11.3479 12.7988 12.8002 13.9077 13.9177 k = 0.4375 0.2526 0.4082 ( 1565 PWs) bands (ev): -6.8396 -6.8378 -1.0157 -1.0012 -0.8479 -0.7312 -0.7071 -0.6960 -0.5004 -0.4816 -0.3533 -0.2902 0.5354 0.5899 3.2672 3.3348 4.2834 4.2834 9.2541 9.2963 11.3217 11.3649 12.9048 12.9059 13.8447 13.8625 k = 0.4338 0.2505 0.4203 ( 1563 PWs) bands (ev): -6.8291 -6.8273 -1.0145 -0.9973 -0.8496 -0.7267 -0.7064 -0.6967 -0.5020 -0.4810 -0.3518 -0.2871 0.5592 0.6188 3.1663 3.2373 4.2462 4.2467 9.2983 9.3379 11.3407 11.3946 13.0146 13.0154 13.7819 13.8084 k = 0.4301 0.2483 0.4323 ( 1569 PWs) bands (ev): -6.8185 -6.8166 -1.0134 -0.9934 -0.8512 -0.7226 -0.7053 -0.6975 -0.5036 -0.4803 -0.3501 -0.2839 0.5829 0.6477 3.0682 3.1429 4.2089 4.2098 9.3298 9.3663 11.3692 11.4350 13.1278 13.1280 13.7219 13.7581 k = 0.4265 0.2462 0.4443 ( 1570 PWs) bands (ev): -6.8078 -6.8059 -1.0124 -0.9894 -0.8527 -0.7192 -0.7034 -0.6984 -0.5050 -0.4793 -0.3480 -0.2805 0.6062 0.6765 2.9736 3.0522 4.1716 4.1727 9.3492 9.3825 11.4044 11.4831 13.2429 13.2437 13.6683 13.7144 k = 0.4228 0.2441 0.4563 ( 1570 PWs) bands (ev): -6.7972 -6.7952 -1.0115 -0.9853 -0.8541 -0.7164 -0.7007 -0.6995 -0.5063 -0.4782 -0.3456 -0.2770 0.6289 0.7049 2.8832 2.9659 4.1344 4.1358 9.3578 9.3877 11.4426 11.5347 13.3584 13.3616 13.6255 13.6807 k = 0.4191 0.2420 0.4683 ( 1570 PWs) bands (ev): -6.7866 -6.7845 -1.0108 -0.9812 -0.8554 -0.7144 -0.7006 -0.6971 -0.5076 -0.4771 -0.3429 -0.2733 0.6505 0.7323 2.7977 2.8847 4.0976 4.0992 9.3571 9.3837 11.4795 11.5847 13.4684 13.4799 13.6032 13.6614 k = 0.4154 0.2399 0.4803 ( 1570 PWs) bands (ev): -6.7761 -6.7740 -1.0103 -0.9771 -0.8566 -0.7130 -0.7018 -0.6930 -0.5089 -0.4758 -0.3399 -0.2694 0.6708 0.7584 2.7177 2.8092 4.0612 4.0630 9.3486 9.3722 11.5104 11.6278 13.5369 13.5909 13.6407 13.6670 k = 0.4118 0.2377 0.4923 ( 1566 PWs) bands (ev): -6.7659 -6.7638 -1.0099 -0.9730 -0.8577 -0.7118 -0.7031 -0.6887 -0.5101 -0.4744 -0.3366 -0.2654 0.6893 0.7827 2.6441 2.7400 4.0255 4.0274 9.3341 9.3548 11.5312 11.6588 13.5595 13.6511 13.7430 13.7455 k = 0.4081 0.2356 0.5043 ( 1569 PWs) bands (ev): -6.7561 -6.7539 -1.0097 -0.9690 -0.8588 -0.7109 -0.7045 -0.6842 -0.5113 -0.4730 -0.3330 -0.2613 0.7057 0.8048 2.5776 2.6779 3.9905 3.9925 9.3149 9.3331 11.5388 11.6737 13.5927 13.6918 13.8591 13.8635 k = 0.4044 0.2335 0.5163 ( 1567 PWs) bands (ev): -6.7466 -6.7444 -1.0097 -0.9651 -0.8597 -0.7101 -0.7060 -0.6796 -0.5127 -0.4716 -0.3291 -0.2572 0.7198 0.8243 2.5188 2.6234 3.9565 3.9585 9.2924 9.3083 11.5313 11.6701 13.6480 13.7495 13.9788 13.9831 k = 0.4007 0.2314 0.5283 ( 1569 PWs) bands (ev): -6.7376 -6.7354 -1.0098 -0.9613 -0.8606 -0.7095 -0.7075 -0.6751 -0.5142 -0.4703 -0.3251 -0.2531 0.7313 0.8406 2.4686 2.5769 3.9236 3.9256 9.2677 9.2816 11.5082 11.6478 13.7266 13.8267 14.0975 14.1017 k = 0.3971 0.2292 0.5403 ( 1567 PWs) bands (ev): -6.7293 -6.7270 -1.0101 -0.9578 -0.8614 -0.7090 -0.7090 -0.6706 -0.5158 -0.4690 -0.3209 -0.2491 0.7401 0.8536 2.4274 2.5390 3.8919 3.8938 9.2417 9.2538 11.4706 11.6084 13.8263 13.9219 14.2136 14.2177 k = 0.3934 0.2271 0.5523 ( 1571 PWs) bands (ev): -6.7215 -6.7193 -1.0105 -0.9545 -0.8623 -0.7106 -0.7088 -0.6663 -0.5176 -0.4678 -0.3168 -0.2453 0.7464 0.8630 2.3958 2.5098 3.8615 3.8632 9.2151 9.2256 11.4201 11.5542 13.9434 14.0316 14.3258 14.3301 k = 0.3897 0.2250 0.5643 ( 1575 PWs) bands (ev): -6.7146 -6.7123 -1.0112 -0.9514 -0.8631 -0.7122 -0.7087 -0.6620 -0.5198 -0.4667 -0.3129 -0.2420 0.7502 0.8689 2.3739 2.4895 3.8325 3.8341 9.1887 9.1976 11.3588 11.4880 14.0735 14.1513 14.4330 14.4377 k = 0.3860 0.2229 0.5764 ( 1573 PWs) bands (ev): -6.7085 -6.7062 -1.0119 -0.9487 -0.8639 -0.7137 -0.7088 -0.6579 -0.5221 -0.4658 -0.3094 -0.2392 0.7521 0.8718 2.3617 2.4779 3.8051 3.8065 9.1627 9.1703 11.2887 11.4126 14.2105 14.2746 14.5343 14.5397 k = 0.3824 0.2208 0.5884 ( 1571 PWs) bands (ev): -6.7032 -6.7010 -1.0127 -0.9463 -0.8648 -0.7151 -0.7091 -0.6540 -0.5247 -0.4650 -0.3064 -0.2371 0.7525 0.8720 2.3591 2.4750 3.7794 3.7806 9.1378 9.1442 11.2118 11.3303 14.3458 14.3913 14.6288 14.6356 k = 0.3787 0.2186 0.6004 ( 1571 PWs) bands (ev): -6.6990 -6.6968 -1.0137 -0.9443 -0.8657 -0.7165 -0.7098 -0.6503 -0.5277 -0.4644 -0.3042 -0.2360 0.7523 0.8704 2.3655 2.4802 3.7554 3.7563 9.1142 9.1194 11.1299 11.2430 14.4635 14.4861 14.7153 14.7248 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -6.6958 -6.6936 -1.0148 -0.9427 -0.8668 -0.7178 -0.7107 -0.6467 -0.5311 -0.4640 -0.3030 -0.2361 0.7522 0.8680 2.3803 2.4930 3.7333 3.7339 9.0921 9.0962 11.0443 11.1523 14.5392 14.5420 14.7918 14.8023 k = 0.6188-0.0830 0.4082 ( 1578 PWs) bands (ev): -6.6917 -6.6896 -1.0168 -0.9408 -0.8685 -0.7199 -0.7128 -0.6412 -0.5373 -0.4636 -0.3026 -0.2381 0.7530 0.8637 2.4154 2.5239 3.6980 3.6981 9.0564 9.0588 10.8929 10.9928 14.6017 14.6199 14.9130 14.9200 k = 0.6125-0.0938 0.4082 ( 1580 PWs) bands (ev): -6.6882 -6.6861 -1.0188 -0.9398 -0.8697 -0.7216 -0.7149 -0.6359 -0.5436 -0.4632 -0.3031 -0.2413 0.7545 0.8596 2.4564 2.5604 3.6636 3.6643 9.0216 9.0223 10.7363 10.8288 14.6682 14.7036 15.0357 15.0396 k = 0.6062-0.1046 0.4082 ( 1588 PWs) bands (ev): -6.6852 -6.6832 -1.0208 -0.9402 -0.8702 -0.7230 -0.7172 -0.6312 -0.5500 -0.4630 -0.3043 -0.2455 0.7564 0.8554 2.5028 2.6020 3.6307 3.6321 8.9867 8.9877 10.5767 10.6625 14.7419 14.7914 15.1596 15.1608 k = 0.6000-0.1155 0.4082 ( 1596 PWs) bands (ev): -6.6827 -6.6808 -1.0228 -0.9419 -0.8694 -0.7241 -0.7195 -0.6272 -0.5560 -0.4631 -0.3061 -0.2504 0.7585 0.8511 2.5539 2.6482 3.5993 3.6014 8.9520 8.9547 10.4161 10.4960 14.8223 14.8839 15.2834 15.2844 k = 0.5938-0.1263 0.4082 ( 1582 PWs) bands (ev): -6.6806 -6.6788 -1.0247 -0.9450 -0.8674 -0.7248 -0.7217 -0.6244 -0.5609 -0.4632 -0.3082 -0.2558 0.7606 0.8467 2.6091 2.6983 3.5696 3.5726 8.9183 8.9226 10.2566 10.3311 14.9086 14.9807 15.4069 15.4098 k = 0.5875-0.1371 0.4082 ( 1582 PWs) bands (ev): -6.6790 -6.6772 -1.0266 -0.9492 -0.8643 -0.7253 -0.7241 -0.6235 -0.5645 -0.4636 -0.3105 -0.2617 0.7626 0.8421 2.6674 2.7516 3.5417 3.5455 8.8854 8.8914 10.0997 10.1695 14.9999 15.0813 15.5307 15.5353 k = 0.5813-0.1479 0.4082 ( 1582 PWs) bands (ev): -6.6777 -6.6760 -1.0284 -0.9545 -0.8603 -0.7265 -0.7256 -0.6249 -0.5661 -0.4642 -0.3128 -0.2679 0.7644 0.8374 2.7282 2.8073 3.5156 3.5204 8.8533 8.8608 9.9471 10.0127 15.0953 15.1848 15.6543 15.6605 k = 0.5750-0.1588 0.4082 ( 1582 PWs) bands (ev): -6.6767 -6.6751 -1.0300 -0.9604 -0.8555 -0.7289 -0.7257 -0.6285 -0.5655 -0.4651 -0.3152 -0.2741 0.7661 0.8326 2.7903 2.8645 3.4915 3.4972 8.8217 8.8308 9.8006 9.8623 15.1937 15.2906 15.7770 15.7847 k = 0.5687-0.1696 0.4082 ( 1582 PWs) bands (ev): -6.6760 -6.6745 -1.0315 -0.9667 -0.8501 -0.7314 -0.7256 -0.6341 -0.5630 -0.4664 -0.3175 -0.2803 0.7676 0.8278 2.8528 2.9222 3.4694 3.4763 8.7905 8.8010 9.6616 9.7198 15.2943 15.3977 15.8981 15.9074 k = 0.5625-0.1804 0.4082 ( 1586 PWs) bands (ev): -6.6754 -6.6741 -1.0328 -0.9733 -0.8441 -0.7339 -0.7253 -0.6411 -0.5593 -0.4680 -0.3196 -0.2864 0.7690 0.8230 2.9146 2.9793 3.4497 3.4577 8.7593 8.7711 9.5320 9.5866 15.3961 15.5051 16.0167 16.0277 k = 0.5563-0.1912 0.4082 ( 1586 PWs) bands (ev): -6.6751 -6.6738 -1.0339 -0.9799 -0.8378 -0.7365 -0.7248 -0.6488 -0.5548 -0.4699 -0.3215 -0.2923 0.7703 0.8183 2.9744 3.0345 3.4325 3.4416 8.7278 8.7405 9.4134 9.4643 15.4982 15.6118 16.1316 16.1446 k = 0.5500-0.2021 0.4082 ( 1580 PWs) bands (ev): -6.6748 -6.6737 -1.0346 -0.9864 -0.8310 -0.7392 -0.7241 -0.6568 -0.5496 -0.4722 -0.3231 -0.2977 0.7716 0.8137 3.0310 3.0865 3.4182 3.4284 8.6956 8.7088 9.3074 9.3544 15.5993 15.7164 16.2415 16.2569 k = 0.5437-0.2129 0.4082 ( 1572 PWs) bands (ev): -6.6747 -6.6737 -1.0350 -0.9927 -0.8240 -0.7421 -0.7233 -0.6649 -0.5441 -0.4749 -0.3244 -0.3027 0.7728 0.8092 3.0830 3.1338 3.4072 3.4183 8.6627 8.6757 9.2157 9.2582 15.6985 15.8174 16.3450 16.3633 k = 0.5375-0.2237 0.4082 ( 1580 PWs) bands (ev): -6.6746 -6.6738 -1.0350 -0.9987 -0.8170 -0.7453 -0.7223 -0.6730 -0.5385 -0.4781 -0.3256 -0.3074 0.7741 0.8050 3.1291 3.1745 3.4003 3.4117 8.6294 8.6414 9.1392 9.1766 15.7943 15.9128 16.4399 16.4620 k = 0.5312-0.2345 0.4082 ( 1584 PWs) bands (ev): -6.6746 -6.6739 -1.0347 -1.0044 -0.8097 -0.7489 -0.7210 -0.6807 -0.5328 -0.4816 -0.3264 -0.3116 0.7755 0.8010 3.1678 3.2070 3.3981 3.4089 8.5964 8.6068 9.0782 9.1097 15.8852 15.9999 16.5243 16.5513 k = 0.5250-0.2454 0.4082 ( 1584 PWs) bands (ev): -6.6746 -6.6741 -1.0339 -1.0097 -0.8024 -0.7528 -0.7194 -0.6878 -0.5270 -0.4855 -0.3268 -0.3152 0.7770 0.7973 3.1984 3.2302 3.4007 3.4099 8.5653 8.5736 9.0318 9.0570 15.9694 16.0756 16.5959 16.6291 k = 0.5188-0.2562 0.4082 ( 1584 PWs) bands (ev): -6.6746 -6.6742 -1.0327 -1.0145 -0.7951 -0.7573 -0.7175 -0.6943 -0.5212 -0.4898 -0.3268 -0.3183 0.7787 0.7938 3.2208 3.2445 3.4070 3.4136 8.5381 8.5442 8.9987 9.0175 16.0445 16.1355 16.6540 16.6933 k = 0.5125-0.2670 0.4082 ( 1588 PWs) bands (ev): -6.6746 -6.6744 -1.0309 -1.0188 -0.7879 -0.7624 -0.7152 -0.7000 -0.5155 -0.4945 -0.3265 -0.3209 0.7806 0.7906 3.2361 3.2514 3.4145 3.4184 8.5171 8.5210 8.9773 8.9897 16.1078 16.1756 16.7004 16.7416 k = 0.5062-0.2778 0.4082 ( 1588 PWs) bands (ev): -6.6746 -6.6745 -1.0287 -1.0226 -0.7809 -0.7681 -0.7124 -0.7049 -0.5099 -0.4994 -0.3258 -0.3230 0.7827 0.7877 3.2458 3.2533 3.4204 3.4221 8.5040 8.5059 8.9662 8.9724 16.1560 16.1925 16.7390 16.7713 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -6.6746 -6.6746 -1.0259 -1.0259 -0.7743 -0.7743 -0.7090 -0.7090 -0.5046 -0.5046 -0.3246 -0.3246 0.7851 0.7851 3.2513 3.2513 3.4231 3.4231 8.5001 8.5001 8.9647 8.9647 16.1853 16.1853 16.7699 16.7699 Writing output data file ZnSe.save init_run : 3.16s CPU 13.25s WALL ( 1 calls) electrons : 110.18s CPU 114.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 110.15s CPU 113.78s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.72s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.13s CPU 0.37s WALL ( 1 calls) newd : 0.25s CPU 0.39s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 369 calls) cegterg : 86.57s CPU 87.13s WALL ( 391 calls) Called by sum_band: Called by *egterg: h_psi : 46.50s CPU 49.60s WALL ( 6164 calls) s_psi : 2.26s CPU 2.90s WALL ( 6164 calls) g_psi : 0.06s CPU 0.11s WALL ( 5404 calls) cdiaghg : 27.59s CPU 26.93s WALL ( 5773 calls) cegterg:over : 7.64s CPU 6.23s WALL ( 5404 calls) cegterg:upda : 0.34s CPU 1.12s WALL ( 5404 calls) cegterg:last : 0.42s CPU 0.88s WALL ( 1320 calls) Called by h_psi: h_psi:vloc : 40.42s CPU 43.32s WALL ( 6164 calls) h_psi:vnl : 6.06s CPU 6.06s WALL ( 6164 calls) add_vuspsi : 0.84s CPU 1.96s WALL ( 6164 calls) General routines calbec : 5.21s CPU 4.01s WALL ( 6164 calls) fft : 0.22s CPU 1.09s WALL ( 19 calls) ffts : 0.01s CPU 0.06s WALL ( 4 calls) fftw : 38.83s CPU 40.98s WALL ( 428204 calls) interpolate : 0.01s CPU 0.08s WALL ( 4 calls) davcio : 0.04s CPU 0.97s WALL ( 738 calls) Parallel routines fft_scatter : 27.02s CPU 28.39s WALL ( 428227 calls) PWSCF : 2m20.26s CPU 3m22.24s WALL This run was terminated on: 7:56: 0 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=