Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:12:25 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: ./MgS.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 31 19 5 828 392 63 Max 32 20 6 835 406 67 Sum 1531 955 283 39957 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 7.6272 a.u. unit-cell volume = 313.7534 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.627247 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mg 10.00 24.30500 Mg( 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= 368 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0027174 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0027174 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0027174 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0027174 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0027174 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0027174 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0027174 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0027174 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0027174 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0027174 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0027174 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0027174 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0027174 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0027174 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0027174 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0027174 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027174 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0027174 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0027174 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0027174 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0027174 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0027174 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0027174 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0027174 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0027174 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0027174 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0027174 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0027174 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0027174 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0027174 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0027174 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0027174 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0027174 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0027174 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0027174 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0027174 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0027174 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0027174 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0027174 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0027174 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0027174 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0027174 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0027174 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0027174 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027174 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027174 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027174 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027174 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027174 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027174 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027174 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027174 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027174 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027174 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027174 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027174 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027174 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027174 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027174 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027174 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027174 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027174 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027174 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027174 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027174 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027174 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027174 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027174 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027174 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027174 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027174 k( 86) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 87) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027174 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027174 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027174 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027174 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027174 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027174 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027174 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027174 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027174 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027174 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027174 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027174 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027174 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027174 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027174 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027174 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027174 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027174 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027174 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027174 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027174 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027174 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027174 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027174 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027174 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027174 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027174 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027174 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027174 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027174 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027174 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027174 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027174 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027174 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027174 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027174 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027174 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027174 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027174 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027174 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027174 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027174 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027174 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027174 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027174 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027174 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027174 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027174 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027174 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027174 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027174 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027174 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027174 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027174 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027174 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027174 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027174 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027174 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027174 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027174 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027174 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027174 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027174 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027174 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027174 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027174 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027174 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027174 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027174 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027174 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027174 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027174 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027174 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027174 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027174 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027174 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027174 k( 170) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027174 k( 171) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027174 k( 172) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027174 k( 173) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027174 k( 174) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027174 k( 175) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027174 k( 176) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027174 k( 177) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027174 k( 178) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027174 k( 179) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027174 k( 180) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027174 k( 181) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027174 k( 182) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027174 k( 183) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027174 k( 184) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027174 k( 185) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027174 k( 186) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027174 k( 187) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027174 k( 188) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027174 k( 189) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027174 k( 190) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027174 k( 191) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027174 k( 192) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027174 k( 193) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027174 k( 194) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027174 k( 195) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027174 k( 196) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027174 k( 197) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027174 k( 198) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027174 k( 199) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027174 k( 200) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027174 k( 201) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027174 k( 202) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027174 k( 203) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027174 k( 204) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027174 k( 205) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027174 k( 206) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027174 k( 207) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027174 k( 208) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027174 k( 209) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027174 k( 210) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027174 k( 211) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027174 k( 212) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027174 k( 213) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027174 k( 214) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027174 k( 215) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027174 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 218) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027174 k( 219) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027174 k( 220) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027174 k( 221) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027174 k( 222) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027174 k( 223) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027174 k( 224) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027174 k( 225) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027174 k( 226) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027174 k( 227) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027174 k( 228) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027174 k( 229) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027174 k( 230) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027174 k( 231) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027174 k( 232) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027174 k( 233) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027174 k( 234) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027174 k( 235) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027174 k( 236) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027174 k( 237) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027174 k( 238) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027174 k( 239) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027174 k( 240) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027174 k( 241) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027174 k( 242) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027174 k( 243) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027174 k( 244) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027174 k( 245) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027174 k( 246) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027174 k( 247) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027174 k( 248) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027174 k( 249) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027174 k( 250) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027174 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 252) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 253) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027174 k( 254) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027174 k( 255) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027174 k( 256) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027174 k( 257) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027174 k( 258) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027174 k( 259) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027174 k( 260) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027174 k( 261) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027174 k( 262) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027174 k( 263) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027174 k( 264) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027174 k( 265) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027174 k( 266) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027174 k( 267) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027174 k( 268) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027174 k( 269) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027174 k( 270) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027174 k( 271) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027174 k( 272) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 273) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 274) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027174 k( 275) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027174 k( 276) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027174 k( 277) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027174 k( 278) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027174 k( 279) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027174 k( 280) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027174 k( 281) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027174 k( 282) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027174 k( 283) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027174 k( 284) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027174 k( 285) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027174 k( 286) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027174 k( 287) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027174 k( 288) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027174 k( 289) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027174 k( 290) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027174 k( 291) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027174 k( 292) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027174 k( 293) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027174 k( 294) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027174 k( 295) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027174 k( 296) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027174 k( 297) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027174 k( 298) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027174 k( 299) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027174 k( 300) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027174 k( 301) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027174 k( 302) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027174 k( 303) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027174 k( 304) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027174 k( 305) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027174 k( 306) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027174 k( 307) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027174 k( 308) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027174 k( 309) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027174 k( 310) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027174 k( 311) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027174 k( 312) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 313) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 314) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027174 k( 315) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027174 k( 316) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027174 k( 317) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027174 k( 318) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027174 k( 319) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027174 k( 320) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027174 k( 321) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027174 k( 322) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027174 k( 323) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027174 k( 324) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027174 k( 325) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027174 k( 326) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027174 k( 327) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027174 k( 328) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027174 k( 329) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027174 k( 330) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027174 k( 331) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027174 k( 332) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027174 k( 333) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027174 k( 334) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027174 k( 335) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027174 k( 336) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027174 k( 337) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027174 k( 338) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027174 k( 339) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027174 k( 340) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027174 k( 341) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027174 k( 342) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027174 k( 343) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027174 k( 344) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027174 k( 345) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027174 k( 346) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027174 k( 347) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 348) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 349) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027174 k( 350) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027174 k( 351) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027174 k( 352) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027174 k( 353) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027174 k( 354) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027174 k( 355) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027174 k( 356) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027174 k( 357) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027174 k( 358) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027174 k( 359) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027174 k( 360) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027174 k( 361) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027174 k( 362) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027174 k( 363) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027174 k( 364) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027174 k( 365) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027174 k( 366) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027174 k( 367) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027174 k( 368) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 -0.0000000 0.0089286), wk = 0.0027174 k( 3) = ( 0.0178571 -0.0000000 0.0178571), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0027174 k( 5) = ( 0.0357143 -0.0000000 0.0357143), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0027174 k( 8) = ( 0.0625000 -0.0000000 0.0625000), wk = 0.0027174 k( 9) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0000000 0.1160714), wk = 0.0027174 k( 15) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0027174 k( 16) = ( 0.1339286 -0.0000000 0.1339286), wk = 0.0027174 k( 17) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0027174 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0027174 k( 22) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0027174 k( 23) = ( 0.1964286 0.0000000 0.1964286), wk = 0.0027174 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0027174 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0027174 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0027174 k( 27) = ( 0.2321429 -0.0000000 0.2321429), wk = 0.0027174 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0027174 k( 29) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0027174 k( 30) = ( 0.2589286 -0.0000000 0.2589286), wk = 0.0027174 k( 31) = ( 0.2678571 -0.0000000 0.2678571), wk = 0.0027174 k( 32) = ( 0.2767857 -0.0000000 0.2767857), wk = 0.0027174 k( 33) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0027174 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0027174 k( 35) = ( 0.3035714 -0.0000000 0.3035714), wk = 0.0027174 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0027174 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0027174 k( 38) = ( 0.3303571 -0.0000000 0.3303571), wk = 0.0027174 k( 39) = ( 0.3392857 0.0000000 0.3392857), wk = 0.0027174 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0027174 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0027174 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0027174 k( 43) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0027174 k( 44) = ( 0.3839286 0.0000000 0.3839286), wk = 0.0027174 k( 45) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0027174 k( 46) = ( 0.4017857 0.0000000 0.4017857), wk = 0.0027174 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0027174 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0027174 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0027174 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0027174 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0027174 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0027174 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0027174 k( 54) = ( 0.4732143 -0.0000000 0.4732143), wk = 0.0027174 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0027174 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0027174 k( 57) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 58) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027174 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027174 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027174 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027174 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027174 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027174 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027174 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027174 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027174 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027174 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027174 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027174 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027174 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027174 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027174 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027174 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027174 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027174 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027174 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027174 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027174 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027174 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027174 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027174 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027174 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027174 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027174 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027174 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027174 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027174 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027174 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027174 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027174 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027174 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027174 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027174 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027174 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027174 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027174 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027174 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027174 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027174 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027174 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027174 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027174 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027174 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027174 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027174 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027174 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027174 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027174 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027174 k( 115) = ( 0.3305085 0.3305085 0.6610169), wk = 0.0027174 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027174 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027174 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027174 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027174 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027174 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027174 k( 122) = ( 0.2860169 0.2860169 0.5720339), wk = 0.0027174 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027174 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027174 k( 125) = ( 0.2669492 0.2669491 0.5338983), wk = 0.0027174 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027174 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027174 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027174 k( 129) = ( 0.2415254 0.2415254 0.4830508), wk = 0.0027174 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027174 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027174 k( 132) = ( 0.2224576 0.2224576 0.4449152), wk = 0.0027174 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027174 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027174 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027174 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027174 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027174 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027174 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027174 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027174 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027174 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027174 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027174 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027174 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027174 k( 146) = ( 0.1334746 0.1334746 0.2669491), wk = 0.0027174 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027174 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027174 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027174 k( 150) = ( 0.1080509 0.1080508 0.2161017), wk = 0.0027174 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027174 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027174 k( 153) = ( 0.0889830 0.0889830 0.1779661), wk = 0.0027174 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027174 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027174 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027174 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027174 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027174 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027174 k( 160) = ( 0.0444915 0.0444915 0.0889830), wk = 0.0027174 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027174 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027174 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027174 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027174 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027174 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027174 k( 170) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027174 k( 171) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027174 k( 172) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027174 k( 173) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027174 k( 174) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027174 k( 175) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027174 k( 176) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027174 k( 177) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027174 k( 178) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027174 k( 179) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027174 k( 180) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027174 k( 181) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027174 k( 182) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027174 k( 183) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027174 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027174 k( 185) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027174 k( 186) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027174 k( 187) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027174 k( 188) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027174 k( 189) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027174 k( 190) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027174 k( 191) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027174 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027174 k( 193) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027174 k( 194) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027174 k( 195) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027174 k( 196) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027174 k( 197) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027174 k( 198) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027174 k( 199) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027174 k( 200) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027174 k( 201) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027174 k( 202) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027174 k( 203) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027174 k( 204) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027174 k( 205) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027174 k( 206) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027174 k( 207) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027174 k( 208) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027174 k( 209) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027174 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027174 k( 211) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027174 k( 212) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027174 k( 213) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027174 k( 214) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027174 k( 215) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027174 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 218) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027174 k( 219) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027174 k( 220) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027174 k( 221) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027174 k( 222) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027174 k( 223) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027174 k( 224) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027174 k( 225) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027174 k( 226) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027174 k( 227) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027174 k( 228) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027174 k( 229) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027174 k( 230) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027174 k( 231) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027174 k( 232) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027174 k( 233) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027174 k( 234) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027174 k( 235) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027174 k( 236) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027174 k( 237) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027174 k( 238) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027174 k( 239) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027174 k( 240) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027174 k( 241) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027174 k( 242) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027174 k( 243) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027174 k( 244) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027174 k( 245) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027174 k( 246) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027174 k( 247) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027174 k( 248) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027174 k( 249) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027174 k( 250) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027174 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 252) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 253) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027174 k( 254) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027174 k( 255) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027174 k( 256) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027174 k( 257) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027174 k( 258) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027174 k( 259) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027174 k( 260) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027174 k( 261) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027174 k( 262) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027174 k( 263) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027174 k( 264) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027174 k( 265) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027174 k( 266) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027174 k( 267) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027174 k( 268) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027174 k( 269) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027174 k( 270) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027174 k( 271) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027174 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 273) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 274) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027174 k( 275) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027174 k( 276) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027174 k( 277) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027174 k( 278) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027174 k( 279) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027174 k( 280) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027174 k( 281) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027174 k( 282) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027174 k( 283) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027174 k( 284) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027174 k( 285) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027174 k( 286) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027174 k( 287) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027174 k( 288) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027174 k( 289) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027174 k( 290) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027174 k( 291) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027174 k( 292) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027174 k( 293) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027174 k( 294) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027174 k( 295) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027174 k( 296) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027174 k( 297) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027174 k( 298) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027174 k( 299) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027174 k( 300) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027174 k( 301) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027174 k( 302) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027174 k( 303) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027174 k( 304) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027174 k( 305) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027174 k( 306) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027174 k( 307) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027174 k( 308) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027174 k( 309) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027174 k( 310) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027174 k( 311) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027174 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 314) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027174 k( 315) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027174 k( 316) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027174 k( 317) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027174 k( 318) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027174 k( 319) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027174 k( 320) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027174 k( 321) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027174 k( 322) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027174 k( 323) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027174 k( 324) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027174 k( 325) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027174 k( 326) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027174 k( 327) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027174 k( 328) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027174 k( 329) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027174 k( 330) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027174 k( 331) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027174 k( 332) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027174 k( 333) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027174 k( 334) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027174 k( 335) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027174 k( 336) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027174 k( 337) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027174 k( 338) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027174 k( 339) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027174 k( 340) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027174 k( 341) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027174 k( 342) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027174 k( 343) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027174 k( 344) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027174 k( 345) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027174 k( 346) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027174 k( 347) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 348) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 349) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027174 k( 350) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027174 k( 351) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027174 k( 352) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027174 k( 353) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027174 k( 354) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027174 k( 355) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027174 k( 356) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027174 k( 357) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027174 k( 358) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027174 k( 359) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027174 k( 360) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027174 k( 361) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027174 k( 362) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027174 k( 363) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027174 k( 364) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027174 k( 365) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027174 k( 366) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027174 k( 367) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027174 k( 368) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 Dense grid: 39957 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 24) NL pseudopotentials 0.04 Mb ( 55, 48) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 833) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 110, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : ./MgS.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.2 secs Computing kpt #: 2 total cpu time spent up to now is 40.8 secs Computing kpt #: 3 total cpu time spent up to now is 41.1 secs Computing kpt #: 4 total cpu time spent up to now is 41.5 secs Computing kpt #: 5 total cpu time spent up to now is 41.9 secs Computing kpt #: 6 total cpu time spent up to now is 42.2 secs Computing kpt #: 7 total cpu time spent up to now is 42.6 secs Computing kpt #: 8 total cpu time spent up to now is 43.1 secs Computing kpt #: 9 total cpu time spent up to now is 43.5 secs Computing kpt #: 10 total cpu time spent up to now is 44.0 secs Computing kpt #: 11 total cpu time spent up to now is 44.5 secs Computing kpt #: 12 total cpu time spent up to now is 44.9 secs Computing kpt #: 13 total cpu time spent up to now is 45.4 secs Computing kpt #: 14 total cpu time spent up to now is 45.9 secs Computing kpt #: 15 total cpu time spent up to now is 46.5 secs Computing kpt #: 16 total cpu time spent up to now is 47.1 secs Computing kpt #: 17 total cpu time spent up to now is 48.0 secs Computing kpt #: 18 total cpu time spent up to now is 48.6 secs Computing kpt #: 19 total cpu time spent up to now is 49.1 secs Computing kpt #: 20 total cpu time spent up to now is 49.6 secs Computing kpt #: 21 total cpu time spent up to now is 50.2 secs Computing kpt #: 22 total cpu time spent up to now is 50.9 secs Computing kpt #: 23 total cpu time spent up to now is 51.6 secs Computing kpt #: 24 total cpu time spent up to now is 52.0 secs Computing kpt #: 25 total cpu time spent up to now is 52.5 secs Computing kpt #: 26 total cpu time spent up to now is 53.1 secs Computing kpt #: 27 total cpu time spent up to now is 53.6 secs Computing kpt #: 28 total cpu time spent up to now is 54.1 secs Computing kpt #: 29 total cpu time spent up to now is 55.1 secs Computing kpt #: 30 total cpu time spent up to now is 55.7 secs Computing kpt #: 31 total cpu time spent up to now is 56.3 secs Computing kpt #: 32 total cpu time spent up to now is 56.8 secs Computing kpt #: 33 total cpu time spent up to now is 57.3 secs Computing kpt #: 34 total cpu time spent up to now is 57.7 secs Computing kpt #: 35 total cpu time spent up to now is 58.1 secs Computing kpt #: 36 total cpu time spent up to now is 58.7 secs Computing kpt #: 37 total cpu time spent up to now is 59.6 secs Computing kpt #: 38 total cpu time spent up to now is 60.1 secs Computing kpt #: 39 total cpu time spent up to now is 60.5 secs Computing kpt #: 40 total cpu time spent up to now is 61.2 secs Computing kpt #: 41 total cpu time spent up to now is 61.9 secs Computing kpt #: 42 total cpu time spent up to now is 62.4 secs Computing kpt #: 43 total cpu time spent up to now is 63.1 secs Computing kpt #: 44 total cpu time spent up to now is 63.6 secs Computing kpt #: 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total cpu time spent up to now is 114.9 secs Computing kpt #: 169 total cpu time spent up to now is 115.2 secs Computing kpt #: 170 total cpu time spent up to now is 115.6 secs Computing kpt #: 171 total cpu time spent up to now is 115.9 secs Computing kpt #: 172 total cpu time spent up to now is 116.2 secs Computing kpt #: 173 total cpu time spent up to now is 116.5 secs Computing kpt #: 174 total cpu time spent up to now is 116.9 secs Computing kpt #: 175 total cpu time spent up to now is 117.3 secs Computing kpt #: 176 total cpu time spent up to now is 117.6 secs Computing kpt #: 177 total cpu time spent up to now is 118.0 secs Computing kpt #: 178 total cpu time spent up to now is 118.8 secs Computing kpt #: 179 total cpu time spent up to now is 119.2 secs Computing kpt #: 180 total cpu time spent up to now is 119.5 secs Computing kpt #: 181 total cpu time spent up to now is 120.1 secs Computing kpt #: 182 total cpu time spent up to now is 120.5 secs Computing kpt #: 183 total cpu time spent up to now is 120.9 secs Computing kpt #: 184 total cpu time spent up to now is 121.4 secs Computing kpt #: 185 total cpu time spent up to now is 121.8 secs Computing kpt #: 186 total cpu time spent up to now is 122.1 secs Computing kpt #: 187 total cpu time spent up to now is 122.4 secs Computing kpt #: 188 total cpu time spent up to now is 122.6 secs Computing kpt #: 189 total cpu time spent up to now is 122.9 secs Computing kpt #: 190 total cpu time spent up to now is 123.2 secs Computing kpt #: 191 total cpu time spent up to now is 123.4 secs Computing kpt #: 192 total cpu time spent up to now is 123.7 secs Computing kpt #: 193 total cpu time spent up to now is 124.0 secs Computing kpt #: 194 total cpu time spent up to now is 124.2 secs Computing kpt #: 195 total cpu time spent up to now is 124.5 secs Computing kpt #: 196 total cpu time spent up to now is 124.8 secs Computing kpt #: 197 total cpu time spent up to now is 125.0 secs Computing kpt #: 198 total cpu time spent up to now is 125.5 secs Computing kpt #: 199 total cpu time spent up to now is 126.3 secs Computing kpt #: 200 total cpu time spent up to now is 126.7 secs Computing kpt #: 201 total cpu time spent up to now is 127.3 secs Computing kpt #: 202 total cpu time spent up to now is 127.8 secs Computing kpt #: 203 total cpu time spent up to now is 128.2 secs Computing kpt #: 204 total cpu time spent up to now is 128.9 secs Computing kpt #: 205 total cpu time spent up to now is 129.7 secs Computing kpt #: 206 total cpu time spent up to now is 130.2 secs Computing kpt #: 207 total cpu time spent up to now is 130.8 secs Computing kpt #: 208 total cpu time spent up to now is 131.1 secs Computing kpt #: 209 total cpu time spent up to now is 131.3 secs Computing kpt #: 210 total cpu time spent up to now is 131.6 secs Computing kpt #: 211 total cpu time spent up to now is 131.8 secs Computing kpt #: 212 total cpu time spent up to now is 132.1 secs Computing kpt #: 213 total cpu time spent up to now is 132.4 secs Computing kpt #: 214 total cpu time spent up to now is 132.6 secs Computing kpt #: 215 total cpu time spent up to now is 133.0 secs Computing kpt #: 216 total cpu time spent up to now is 133.3 secs Computing kpt #: 217 total cpu time spent up to now is 133.5 secs Computing kpt #: 218 total cpu time spent up to now is 133.8 secs Computing kpt #: 219 total cpu time spent up to now is 134.3 secs Computing kpt #: 220 total cpu time spent up to now is 134.5 secs Computing kpt #: 221 total cpu time spent up to now is 134.8 secs Computing kpt #: 222 total cpu time spent up to now is 135.1 secs Computing kpt #: 223 total cpu time spent up to now is 136.0 secs Computing kpt #: 224 total cpu time spent up to now is 136.9 secs Computing kpt #: 225 total cpu time spent up to now is 137.6 secs Computing kpt #: 226 total cpu time spent up to now is 138.0 secs Computing kpt #: 227 total cpu time spent up to now is 138.8 secs Computing kpt #: 228 total cpu time spent up to now is 139.7 secs Computing kpt #: 229 total cpu time spent up to now is 140.1 secs Computing kpt #: 230 total cpu time spent up to now is 140.7 secs Computing kpt #: 231 total cpu time spent up to now is 141.0 secs Computing kpt #: 232 total cpu time spent up to now is 141.3 secs Computing kpt #: 233 total cpu time spent up to now is 142.4 secs Computing kpt #: 234 total cpu time spent up to now is 142.7 secs Computing kpt #: 235 total cpu time spent up to now is 143.1 secs Computing kpt #: 236 total cpu time spent up to now is 144.2 secs Computing kpt #: 237 total cpu time spent up to now is 144.8 secs Computing kpt #: 238 total cpu time spent up to now is 145.2 secs Computing kpt #: 239 total cpu time spent up to now is 145.7 secs Computing kpt #: 240 total cpu time spent up to now is 146.6 secs Computing kpt #: 241 total cpu time spent up to now is 147.1 secs Computing kpt #: 242 total cpu time spent up to now is 147.4 secs Computing kpt #: 243 total cpu time spent up to now is 147.7 secs Computing kpt #: 244 total cpu time spent up to now is 148.1 secs Computing kpt #: 245 total cpu time spent up to now is 148.4 secs Computing kpt #: 246 total cpu time spent up to now is 148.7 secs Computing kpt #: 247 total cpu time spent up to now is 149.0 secs Computing kpt #: 248 total cpu time spent up to now is 149.3 secs Computing kpt #: 249 total cpu time spent up to now is 149.6 secs Computing kpt #: 250 total cpu time spent up to now is 149.9 secs Computing kpt #: 251 total cpu time spent up to now is 150.3 secs Computing kpt #: 252 total cpu time spent up to now is 150.6 secs Computing kpt #: 253 total cpu time spent up to now is 151.0 secs Computing kpt #: 254 total cpu time spent up to now is 151.3 secs Computing kpt #: 255 total cpu time spent up to now is 151.7 secs Computing kpt #: 256 total cpu time spent up to now is 152.1 secs Computing kpt #: 257 total cpu time spent up to now is 152.4 secs Computing kpt #: 258 total cpu time spent up to now is 152.7 secs Computing kpt #: 259 total cpu time spent up to now is 153.0 secs Computing kpt #: 260 total cpu time spent up to now is 153.3 secs Computing kpt #: 261 total cpu time spent up to now is 153.6 secs Computing kpt #: 262 total cpu time spent up to now is 154.1 secs Computing kpt #: 263 total cpu time spent up to now is 154.5 secs Computing kpt #: 264 total cpu time spent up to now is 154.8 secs Computing kpt #: 265 total cpu time spent up to now is 155.0 secs Computing kpt #: 266 total cpu time spent up to now is 155.3 secs Computing kpt #: 267 total cpu time spent up to now is 155.6 secs Computing kpt #: 268 total cpu time spent up to now is 155.9 secs Computing kpt #: 269 total cpu time spent up to now is 156.2 secs Computing kpt #: 270 total cpu time spent up to now is 156.6 secs Computing kpt #: 271 total cpu time spent up to now is 157.0 secs Computing kpt #: 272 total cpu time spent up to now is 157.2 secs Computing kpt #: 273 total cpu time spent up to now is 157.5 secs Computing kpt #: 274 total cpu time spent up to now is 157.7 secs Computing kpt #: 275 total cpu time spent up to now is 158.0 secs Computing kpt #: 276 total cpu time spent up to now is 158.2 secs Computing kpt #: 277 total cpu time spent up to now is 158.5 secs Computing kpt #: 278 total cpu time spent up to now is 158.7 secs Computing kpt #: 279 total cpu time spent up to now is 159.0 secs Computing kpt #: 280 total cpu time spent up to now is 159.2 secs Computing kpt #: 281 total cpu time spent up to now is 159.5 secs Computing kpt #: 282 total cpu time spent up to now is 159.7 secs Computing kpt #: 283 total cpu time spent up to now is 160.0 secs Computing kpt #: 284 total cpu time spent up to now is 160.3 secs Computing kpt #: 285 total cpu time spent up to now is 160.6 secs Computing kpt #: 286 total cpu time spent up to now is 161.0 secs Computing kpt #: 287 total cpu time spent up to now is 161.4 secs Computing kpt #: 288 total cpu time spent up to now is 162.0 secs Computing kpt #: 289 total cpu 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up to now is 167.1 secs Computing kpt #: 305 total cpu time spent up to now is 167.3 secs Computing kpt #: 306 total cpu time spent up to now is 167.6 secs Computing kpt #: 307 total cpu time spent up to now is 167.9 secs Computing kpt #: 308 total cpu time spent up to now is 168.1 secs Computing kpt #: 309 total cpu time spent up to now is 168.4 secs Computing kpt #: 310 total cpu time spent up to now is 169.2 secs Computing kpt #: 311 total cpu time spent up to now is 170.0 secs Computing kpt #: 312 total cpu time spent up to now is 170.9 secs Computing kpt #: 313 total cpu time spent up to now is 171.7 secs Computing kpt #: 314 total cpu time spent up to now is 172.1 secs Computing kpt #: 315 total cpu time spent up to now is 172.5 secs Computing kpt #: 316 total cpu time spent up to now is 173.0 secs Computing kpt #: 317 total cpu time spent up to now is 173.4 secs Computing kpt #: 318 total cpu time spent up to now is 173.8 secs Computing kpt #: 319 total cpu time spent up to now is 174.1 secs Computing kpt #: 320 total cpu time spent up to now is 174.3 secs Computing kpt #: 321 total cpu time spent up to now is 174.6 secs Computing kpt #: 322 total cpu time spent up to now is 175.0 secs Computing kpt #: 323 total cpu time spent up to now is 175.2 secs Computing kpt #: 324 total cpu time spent up to now is 175.5 secs Computing kpt #: 325 total cpu time spent up to now is 175.8 secs Computing kpt #: 326 total cpu time spent up to now is 176.0 secs Computing kpt #: 327 total cpu time spent up to now is 176.3 secs Computing kpt #: 328 total cpu time spent up to now is 176.6 secs Computing kpt #: 329 total cpu time spent up to now is 176.8 secs Computing kpt #: 330 total cpu time spent up to now is 177.1 secs Computing kpt #: 331 total cpu time spent up to now is 177.4 secs Computing kpt #: 332 total cpu time spent up to now is 177.8 secs Computing kpt #: 333 total cpu time spent up to now is 178.1 secs Computing kpt #: 334 total cpu time spent up to now is 178.7 secs Computing kpt #: 335 total cpu time spent up to now is 179.5 secs Computing kpt #: 336 total cpu time spent up to now is 180.0 secs Computing kpt #: 337 total cpu time spent up to now is 180.9 secs Computing kpt #: 338 total cpu time spent up to now is 181.3 secs Computing kpt #: 339 total cpu time spent up to now is 181.6 secs Computing kpt #: 340 total cpu time spent up to now is 182.2 secs Computing kpt #: 341 total cpu time spent up to now is 182.6 secs Computing kpt #: 342 total cpu time spent up to now is 183.0 secs Computing kpt #: 343 total cpu time spent up to now is 184.2 secs Computing kpt #: 344 total cpu time spent up to now is 184.9 secs Computing kpt #: 345 total cpu time spent up to now is 185.9 secs Computing kpt #: 346 total cpu time spent up to now is 186.6 secs Computing kpt #: 347 total cpu time spent up to now is 187.8 secs Computing kpt #: 348 total cpu time spent up to now is 188.6 secs Computing kpt #: 349 total cpu time spent up to now is 189.6 secs Computing kpt #: 350 total cpu time spent up to now is 190.4 secs Computing kpt #: 351 total cpu time spent up to now is 190.8 secs Computing kpt #: 352 total cpu time spent up to now is 191.2 secs Computing kpt #: 353 total cpu time spent up to now is 191.5 secs Computing kpt #: 354 total cpu time spent up to now is 191.9 secs Computing kpt #: 355 total cpu time spent up to now is 192.3 secs Computing kpt #: 356 total cpu time spent up to now is 192.7 secs Computing kpt #: 357 total cpu time spent up to now is 193.1 secs Computing kpt #: 358 total cpu time spent up to now is 193.5 secs Computing kpt #: 359 total cpu time spent up to now is 194.1 secs Computing kpt #: 360 total cpu time spent up to now is 194.6 secs Computing kpt #: 361 total cpu time spent up to now is 195.0 secs Computing kpt #: 362 total cpu time spent up to now is 195.5 secs Computing kpt #: 363 total cpu time spent up to now is 196.0 secs Computing kpt #: 364 total cpu time spent up to now is 196.4 secs Computing kpt #: 365 total cpu time spent up to now is 197.0 secs Computing kpt #: 366 total cpu time spent up to now is 197.5 secs Computing kpt #: 367 total cpu time spent up to now is 198.5 secs Computing kpt #: 368 total cpu time spent up to now is 199.0 secs ethr = 6.25E-11, avg # of iterations = 22.0 total cpu time spent up to now is 199.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3800 -8.3800 2.7476 2.7476 2.8316 2.8316 2.8316 2.8316 6.1455 6.1455 10.6654 10.6654 10.6832 10.6832 10.6832 10.6832 k = 0.0089-0.0052 0.0073 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3794 -8.3794 2.7455 2.7455 2.8282 2.8282 2.8306 2.8306 6.1513 6.1513 10.6653 10.6653 10.6822 10.6822 10.6854 10.6854 k = 0.0179-0.0103 0.0146 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3776 -8.3776 2.7387 2.7387 2.8187 2.8187 2.8277 2.8277 6.1684 6.1684 10.6605 10.6605 10.6837 10.6837 10.6919 10.6919 k = 0.0268-0.0155 0.0219 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3747 -8.3747 2.7261 2.7261 2.8046 2.8046 2.8228 2.8228 6.1965 6.1965 10.6463 10.6463 10.6926 10.6926 10.7027 10.7027 k = 0.0357-0.0206 0.0292 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3706 -8.3706 2.7058 2.7058 2.7881 2.7881 2.8160 2.8160 6.2352 6.2352 10.6245 10.6245 10.7071 10.7071 10.7178 10.7178 k = 0.0446-0.0258 0.0365 ( 2425 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3654 -8.3654 2.6763 2.6763 2.7715 2.7715 2.8074 2.8074 6.2836 6.2836 10.5963 10.5963 10.7263 10.7263 10.7371 10.7371 k = 0.0536-0.0309 0.0437 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3589 -8.3589 2.6375 2.6375 2.7556 2.7556 2.7969 2.7969 6.3412 6.3412 10.5624 10.5624 10.7500 10.7500 10.7607 10.7607 k = 0.0625-0.0361 0.0510 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6917 -37.6917 -37.6917 -37.6917 -8.3514 -8.3514 2.5907 2.5907 2.7398 2.7398 2.7847 2.7847 6.4069 6.4069 10.5232 10.5232 10.7778 10.7778 10.7884 10.7884 k = 0.0714-0.0412 0.0583 ( 2405 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3427 -8.3427 2.5373 2.5373 2.7236 2.7236 2.7708 2.7708 6.4799 6.4799 10.4792 10.4792 10.8099 10.8099 10.8201 10.8201 k = 0.0804-0.0464 0.0656 ( 2389 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3330 -8.3330 2.4785 2.4785 2.7067 2.7067 2.7552 2.7552 6.5593 6.5593 10.4308 10.4308 10.8460 10.8460 10.8559 10.8559 k = 0.0893-0.0515 0.0729 ( 2389 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3222 -8.3222 2.4153 2.4153 2.6887 2.6887 2.7381 2.7381 6.6441 6.6441 10.3783 10.3783 10.8860 10.8860 10.8956 10.8956 k = 0.0982-0.0567 0.0802 ( 2389 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3103 -8.3103 2.3485 2.3485 2.6696 2.6696 2.7196 2.7196 6.7335 6.7335 10.3223 10.3223 10.9299 10.9299 10.9390 10.9390 k = 0.1071-0.0619 0.0875 ( 2389 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.2973 -8.2973 2.2788 2.2788 2.6494 2.6494 2.6997 2.6997 6.8265 6.8265 10.2631 10.2631 10.9776 10.9776 10.9862 10.9862 k = 0.1161-0.0670 0.0948 ( 2389 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.2834 -8.2834 2.2069 2.2069 2.6280 2.6280 2.6785 2.6785 6.9221 6.9221 10.2014 10.2014 11.0289 11.0289 11.0371 11.0371 k = 0.1250-0.0722 0.1021 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6919 -37.6919 -37.6917 -37.6917 -8.2685 -8.2685 2.1332 2.1332 2.6057 2.6057 2.6562 2.6562 7.0196 7.0196 10.1375 10.1375 11.0837 11.0837 11.0914 11.0914 k = 0.1339-0.0773 0.1094 ( 2401 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6919 -37.6919 -37.6917 -37.6917 -8.2527 -8.2527 2.0582 2.0582 2.5823 2.5823 2.6328 2.6328 7.1178 7.1178 10.0718 10.0718 11.1420 11.1420 11.1491 11.1491 k = 0.1429-0.0825 0.1166 ( 2401 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6918 -37.6918 -8.2360 -8.2360 1.9823 1.9823 2.5581 2.5581 2.6084 2.6084 7.2158 7.2158 10.0048 10.0048 11.2035 11.2035 11.2102 11.2102 k = 0.1518-0.0876 0.1239 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6918 -37.6918 -8.2184 -8.2184 1.9059 1.9059 2.5331 2.5331 2.5832 2.5832 7.3124 7.3124 9.9370 9.9370 11.2684 11.2684 11.2745 11.2745 k = 0.1607-0.0928 0.1312 ( 2405 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6920 -37.6920 -37.6918 -37.6918 -8.2000 -8.2000 1.8292 1.8292 2.5074 2.5074 2.5573 2.5573 7.4065 7.4065 9.8686 9.8686 11.3363 11.3363 11.3418 11.3418 k = 0.1696-0.0979 0.1385 ( 2405 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6918 -37.6918 -8.1808 -8.1808 1.7525 1.7525 2.4810 2.4810 2.5307 2.5307 7.4969 7.4969 9.8003 9.8003 11.4072 11.4072 11.4122 11.4122 k = 0.1786-0.1031 0.1458 ( 2405 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6919 -37.6919 -8.1609 -8.1609 1.6761 1.6761 2.4542 2.4542 2.5035 2.5035 7.5820 7.5820 9.7323 9.7323 11.4433 11.4433 11.4811 11.4811 k = 0.1875-0.1083 0.1531 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6919 -37.6919 -8.1403 -8.1403 1.6002 1.6002 2.4270 2.4270 2.4760 2.4760 7.6603 7.6603 9.6653 9.6653 11.3535 11.3535 11.5577 11.5577 k = 0.1964-0.1134 0.1604 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6923 -37.6923 -37.6919 -37.6919 -8.1191 -8.1191 1.5250 1.5250 2.3994 2.3994 2.4481 2.4481 7.7303 7.7303 9.5996 9.5996 11.2753 11.2753 11.6368 11.6368 k = 0.2054-0.1186 0.1677 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6923 -37.6923 -37.6920 -37.6920 -8.0973 -8.0973 1.4506 1.4506 2.3716 2.3716 2.4200 2.4200 7.7903 7.7903 9.5357 9.5357 11.2105 11.2105 11.7187 11.7187 k = 0.2143-0.1237 0.1750 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6923 -37.6923 -37.6920 -37.6920 -8.0750 -8.0750 1.3772 1.3772 2.3437 2.3437 2.3917 2.3917 7.8388 7.8388 9.4739 9.4739 11.1602 11.1602 11.8030 11.8030 k = 0.2232-0.1289 0.1823 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6924 -37.6924 -37.6920 -37.6920 -8.0522 -8.0522 1.3049 1.3049 2.3157 2.3157 2.3634 2.3634 7.8746 7.8746 9.4144 9.4144 11.1259 11.1259 11.8897 11.8897 k = 0.2321-0.1340 0.1895 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6924 -37.6924 -37.6920 -37.6920 -8.0290 -8.0290 1.2338 1.2338 2.2878 2.2878 2.3352 2.3352 7.8968 7.8968 9.3575 9.3575 11.1084 11.1084 11.9786 11.9786 k = 0.2411-0.1392 0.1968 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9802 -37.6925 -37.6925 -37.6920 -37.6920 -8.0056 -8.0056 1.1642 1.1642 2.2600 2.2600 2.3071 2.3071 7.9050 7.9050 9.3029 9.3029 11.1083 11.1083 12.0697 12.0697 k = 0.2500-0.1443 0.2041 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9802 -37.6925 -37.6925 -37.6921 -37.6921 -7.9818 -7.9818 1.0960 1.0960 2.2325 2.2325 2.2792 2.2792 7.8997 7.8997 9.2504 9.2504 11.1257 11.1257 12.1629 12.1629 k = 0.2589-0.1495 0.2114 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9802 -37.6926 -37.6926 -37.6921 -37.6921 -7.9579 -7.9579 1.0293 1.0293 2.2053 2.2053 2.2516 2.2516 7.8816 7.8816 9.1997 9.1997 11.1601 11.1601 12.2581 12.2581 k = 0.2679-0.1546 0.2187 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6926 -37.6926 -37.6921 -37.6921 -7.9338 -7.9338 0.9643 0.9643 2.1784 2.1784 2.2244 2.2244 7.8520 7.8520 9.1505 9.1505 11.2105 11.2105 12.3553 12.3553 k = 0.2768-0.1598 0.2260 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6927 -37.6927 -37.6921 -37.6921 -7.9098 -7.9098 0.9010 0.9010 2.1520 2.1520 2.1977 2.1977 7.8127 7.8127 9.1024 9.1024 11.2758 11.2758 12.4544 12.4544 k = 0.2857-0.1650 0.2333 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6927 -37.6927 -37.6922 -37.6922 -7.8857 -7.8857 0.8396 0.8396 2.1260 2.1260 2.1715 2.1715 7.7653 7.7653 9.0553 9.0553 11.3543 11.3543 12.5553 12.5553 k = 0.2946-0.1701 0.2406 ( 2409 PWs) bands (ev): -71.0372 -71.0372 -37.9803 -37.9803 -37.6927 -37.6927 -37.6922 -37.6922 -7.8618 -7.8618 0.7800 0.7800 2.1007 2.1007 2.1458 2.1458 7.7115 7.7115 9.0092 9.0092 11.4445 11.4445 12.6580 12.6580 k = 0.3036-0.1753 0.2479 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9803 -37.9803 -37.6927 -37.6927 -37.6922 -37.6922 -7.8380 -7.8380 0.7224 0.7224 2.0761 2.0761 2.1209 2.1209 7.6530 7.6530 8.9639 8.9639 11.5446 11.5446 12.7624 12.7624 k = 0.3125-0.1804 0.2552 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6928 -37.6928 -37.6922 -37.6922 -7.8145 -7.8145 0.6668 0.6668 2.0521 2.0521 2.0966 2.0966 7.5910 7.5910 8.9197 8.9197 11.6531 11.6531 12.8684 12.8684 k = 0.3214-0.1856 0.2624 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6928 -37.6928 -37.6922 -37.6922 -7.7914 -7.7914 0.6133 0.6133 2.0289 2.0289 2.0732 2.0732 7.5269 7.5269 8.8765 8.8765 11.7686 11.7686 12.9759 12.9759 k = 0.3304-0.1907 0.2697 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6928 -37.6928 -37.6922 -37.6922 -7.7687 -7.7687 0.5619 0.5619 2.0065 2.0065 2.0505 2.0505 7.4617 7.4617 8.8347 8.8347 11.8896 11.8896 13.0848 13.0848 k = 0.3393-0.1959 0.2770 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9805 -37.6929 -37.6929 -37.6922 -37.6922 -7.7466 -7.7466 0.5127 0.5127 1.9850 1.9850 2.0287 2.0287 7.3964 7.3964 8.7942 8.7942 12.0149 12.0149 13.1950 13.1950 k = 0.3482-0.2010 0.2843 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9805 -37.6929 -37.6929 -37.6923 -37.6923 -7.7250 -7.7250 0.4659 0.4659 1.9643 1.9643 2.0079 2.0079 7.3316 7.3316 8.7554 8.7554 12.1433 12.1433 13.3064 13.3064 k = 0.3571-0.2062 0.2916 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9805 -37.6930 -37.6930 -37.6923 -37.6923 -7.7042 -7.7042 0.4213 0.4213 1.9447 1.9447 1.9880 1.9880 7.2681 7.2681 8.7182 8.7182 12.2738 12.2738 13.4189 13.4189 k = 0.3661-0.2114 0.2989 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9805 -37.6930 -37.6930 -37.6923 -37.6923 -7.6841 -7.6841 0.3792 0.3792 1.9260 1.9260 1.9691 1.9691 7.2065 7.2065 8.6828 8.6828 12.4054 12.4054 13.5322 13.5322 k = 0.3750-0.2165 0.3062 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9806 -37.6930 -37.6930 -37.6923 -37.6923 -7.6648 -7.6648 0.3394 0.3394 1.9084 1.9084 1.9513 1.9513 7.1472 7.1472 8.6494 8.6494 12.5369 12.5369 13.6464 13.6464 k = 0.3839-0.2217 0.3135 ( 2405 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9806 -37.6931 -37.6931 -37.6923 -37.6923 -7.6465 -7.6465 0.3022 0.3022 1.8918 1.8918 1.9345 1.9345 7.0905 7.0905 8.6179 8.6179 12.6673 12.6673 13.7609 13.7609 k = 0.3929-0.2268 0.3208 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9806 -37.6931 -37.6931 -37.6923 -37.6923 -7.6292 -7.6292 0.2675 0.2675 1.8763 1.8763 1.9189 1.9189 7.0370 7.0370 8.5886 8.5886 12.7958 12.7958 13.8757 13.8757 k = 0.4018-0.2320 0.3281 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6931 -37.6931 -37.6924 -37.6924 -7.6130 -7.6130 0.2354 0.2354 1.8620 1.8620 1.9044 1.9044 6.9868 6.9868 8.5614 8.5614 12.9211 12.9211 13.9904 13.9904 k = 0.4107-0.2371 0.3353 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6932 -37.6932 -37.6924 -37.6924 -7.5979 -7.5979 0.2059 0.2059 1.8488 1.8488 1.8910 1.8910 6.9403 6.9403 8.5363 8.5363 13.0423 13.0423 14.1044 14.1044 k = 0.4196-0.2423 0.3426 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6932 -37.6932 -37.6924 -37.6924 -7.5840 -7.5840 0.1791 0.1791 1.8368 1.8368 1.8789 1.8789 6.8976 6.8976 8.5136 8.5136 13.1579 13.1579 14.2173 14.2173 k = 0.4286-0.2474 0.3499 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6932 -37.6932 -37.6924 -37.6924 -7.5714 -7.5714 0.1550 0.1550 1.8260 1.8260 1.8680 1.8680 6.8589 6.8589 8.4931 8.4931 13.2670 13.2670 14.3280 14.3280 k = 0.4375-0.2526 0.3572 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6933 -37.6933 -37.6924 -37.6924 -7.5602 -7.5602 0.1336 0.1336 1.8164 1.8164 1.8583 1.8583 6.8244 6.8244 8.4750 8.4750 13.3680 13.3680 14.4358 14.4358 k = 0.4464-0.2577 0.3645 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9807 -37.6933 -37.6933 -37.6924 -37.6924 -7.5503 -7.5503 0.1150 0.1150 1.8081 1.8081 1.8499 1.8499 6.7944 6.7944 8.4592 8.4592 13.4596 13.4596 14.5390 14.5390 k = 0.4554-0.2629 0.3718 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6925 -37.6925 -7.5419 -7.5419 0.0992 0.0992 1.8011 1.8011 1.8428 1.8428 6.7687 6.7687 8.4459 8.4459 13.5404 13.5404 14.6358 14.6358 k = 0.4643-0.2681 0.3791 ( 2414 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6925 -37.6925 -7.5350 -7.5350 0.0863 0.0863 1.7952 1.7952 1.8369 1.8369 6.7475 6.7475 8.4349 8.4349 13.6089 13.6089 14.7233 14.7233 k = 0.4732-0.2732 0.3864 ( 2414 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6925 -37.6925 -7.5295 -7.5295 0.0762 0.0762 1.7907 1.7907 1.8323 1.8323 6.7310 6.7310 8.4263 8.4263 13.6638 13.6638 14.7984 14.7984 k = 0.4821-0.2784 0.3937 ( 2422 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6925 -37.6925 -7.5256 -7.5256 0.0690 0.0690 1.7875 1.7875 1.8291 1.8291 6.7192 6.7192 8.4202 8.4202 13.7040 13.7040 14.8568 14.8568 k = 0.4911-0.2835 0.4010 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6924 -37.6924 -7.5233 -7.5233 0.0647 0.0647 1.7856 1.7856 1.8271 1.8271 6.7120 6.7120 8.4165 8.4165 13.7285 13.7285 14.8944 14.8944 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6924 -37.6924 -7.5225 -7.5225 0.0632 0.0632 1.7849 1.7849 1.8265 1.8265 6.7097 6.7097 8.4153 8.4153 13.7367 13.7367 14.9074 14.9074 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6924 -37.6924 -7.5225 -7.5225 0.0632 0.0632 1.7849 1.7849 1.8265 1.8265 6.7097 6.7097 8.4153 8.4153 13.7367 13.7367 14.9074 14.9074 k = 0.5000-0.2784 0.4155 ( 2422 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6925 -37.6925 -7.5225 -7.5225 0.0639 0.0644 1.7831 1.7839 1.8249 1.8251 6.7133 6.7134 8.4188 8.4193 13.7295 13.7302 14.8903 14.8906 k = 0.5000-0.2681 0.4228 ( 2422 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6925 -37.6925 -7.5225 -7.5224 0.0664 0.0674 1.7784 1.7800 1.8206 1.8210 6.7245 6.7246 8.4298 8.4307 13.7086 13.7099 14.8262 14.8276 k = 0.5000-0.2577 0.4301 ( 2414 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5224 -7.5222 0.0707 0.0722 1.7707 1.7732 1.8138 1.8144 6.7430 6.7432 8.4483 8.4496 13.6745 13.6765 14.7249 14.7271 k = 0.5000-0.2474 0.4374 ( 2414 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5222 -7.5220 0.0769 0.0789 1.7598 1.7633 1.8048 1.8054 6.7687 6.7690 8.4740 8.4758 13.6278 13.6304 14.5967 14.5994 k = 0.5000-0.2371 0.4447 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5220 -7.5218 0.0849 0.0874 1.7455 1.7500 1.7941 1.7947 6.8015 6.8019 8.5070 8.5092 13.5693 13.5724 14.4491 14.4523 k = 0.5000-0.2268 0.4520 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9807 -37.6934 -37.6933 -37.6925 -37.6925 -7.5218 -7.5215 0.0946 0.0977 1.7278 1.7333 1.7819 1.7826 6.8412 6.8416 8.5470 8.5497 13.4999 13.5036 14.2880 14.2916 k = 0.5000-0.2165 0.4593 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5215 -7.5212 0.1061 0.1098 1.7066 1.7131 1.7687 1.7695 6.8875 6.8880 8.5940 8.5971 13.4206 13.4248 14.1178 14.1217 k = 0.5000-0.2062 0.4666 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5212 -7.5208 0.1193 0.1236 1.6821 1.6895 1.7547 1.7555 6.9401 6.9407 8.6475 8.6511 13.3325 13.3370 13.9414 13.9456 k = 0.5000-0.1959 0.4739 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5209 -7.5205 0.1343 0.1391 1.6545 1.6628 1.7399 1.7409 6.9988 6.9993 8.7076 8.7115 13.2364 13.2412 13.7611 13.7655 k = 0.5000-0.1856 0.4811 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5206 -7.5201 0.1508 0.1564 1.6242 1.6334 1.7246 1.7258 7.0630 7.0635 8.7738 8.7782 13.1332 13.1384 13.5788 13.5834 k = 0.5000-0.1753 0.4884 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5202 -7.5196 0.1690 0.1753 1.5914 1.6015 1.7089 1.7102 7.1324 7.1330 8.8460 8.8507 13.0240 13.0293 13.3957 13.4006 k = 0.5000-0.1650 0.4957 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6934 -37.6931 -37.6925 -37.6925 -7.5198 -7.5192 0.1887 0.1957 1.5565 1.5675 1.6929 1.6944 7.2067 7.2072 8.9239 8.9290 12.9093 12.9149 13.2132 13.2182 k = 0.5000-0.1546 0.5030 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6931 -37.6925 -37.6925 -7.5194 -7.5187 0.2099 0.2177 1.5196 1.5317 1.6768 1.6785 7.2851 7.2856 9.0071 9.0127 12.7900 12.7957 13.0320 13.0372 k = 0.5000-0.1443 0.5103 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6931 -37.6925 -37.6925 -7.5190 -7.5183 0.2324 0.2412 1.4812 1.4944 1.6608 1.6627 7.3673 7.3677 9.0955 9.1015 12.6668 12.6725 12.8532 12.8586 k = 0.5000-0.1340 0.5176 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6931 -37.6925 -37.6925 -7.5185 -7.5178 0.2562 0.2660 1.4415 1.4558 1.6451 1.6472 7.4525 7.4529 9.1887 9.1951 12.5402 12.5458 12.6776 12.6832 k = 0.5000-0.1237 0.5249 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6925 -37.6925 -7.5181 -7.5174 0.2812 0.2921 1.4009 1.4164 1.6299 1.6320 7.5401 7.5404 9.2865 9.2932 12.4107 12.4162 12.5061 12.5120 k = 0.5000-0.1134 0.5322 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5177 -7.5169 0.3071 0.3193 1.3596 1.3765 1.6152 1.6175 7.6292 7.6294 9.3884 9.3956 12.2789 12.2843 12.3397 12.3458 k = 0.5000-0.1031 0.5395 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5173 -7.5165 0.3338 0.3474 1.3180 1.3364 1.6012 1.6037 7.7189 7.7190 9.4943 9.5019 12.1452 12.1502 12.1795 12.1859 k = 0.5000-0.0928 0.5468 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6926 -7.5170 -7.5161 0.3611 0.3763 1.2765 1.2965 1.5882 1.5907 7.8082 7.8082 9.6037 9.6119 12.0098 12.0144 12.0269 12.0337 k = 0.5000-0.0825 0.5541 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5166 -7.5158 0.3887 0.4057 1.2354 1.2573 1.5762 1.5788 7.8956 7.8958 9.7163 9.7250 11.8731 11.8774 11.8832 11.8902 k = 0.5000-0.0722 0.5613 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5163 -7.5154 0.4161 0.4351 1.1954 1.2194 1.5653 1.5680 7.9798 7.9802 9.8318 9.8411 11.7384 11.7422 11.7473 11.7545 k = 0.5000-0.0619 0.5686 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6926 -7.5160 -7.5151 0.4429 0.4642 1.1569 1.1832 1.5556 1.5584 8.0591 8.0597 9.9494 9.9595 11.6047 11.6078 11.6221 11.6297 k = 0.5000-0.0515 0.5759 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6926 -7.5158 -7.5149 0.4683 0.4922 1.1207 1.1497 1.5473 1.5502 8.1317 8.1325 10.0686 10.0797 11.4709 11.4733 11.5119 11.5194 k = 0.5000-0.0412 0.5832 ( 2388 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5156 -7.5146 0.4916 0.5182 1.0879 1.1197 1.5404 1.5433 8.1954 8.1963 10.1882 10.2005 11.3390 11.3404 11.4176 11.4252 k = 0.5000-0.0309 0.5905 ( 2384 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6925 -7.5154 -7.5145 0.5116 0.5411 1.0598 1.0943 1.5350 1.5379 8.2480 8.2491 10.3061 10.3202 11.2111 11.2115 11.3412 11.3490 k = 0.5000-0.0206 0.5978 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5153 -7.5143 0.5273 0.5592 1.0377 1.0748 1.5310 1.5340 8.2874 8.2887 10.4175 10.4344 11.0901 11.0932 11.2847 11.2926 k = 0.5000-0.0103 0.6051 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6926 -7.5152 -7.5143 0.5373 0.5710 1.0235 1.0625 1.5287 1.5317 8.3119 8.3133 10.5095 10.5308 10.9896 10.9970 11.2500 11.2580 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6928 -37.6926 -7.5152 -7.5142 0.5407 0.5752 1.0186 1.0583 1.5279 1.5309 8.3202 8.3216 10.5498 10.5743 10.9447 10.9553 11.2383 11.2463 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6928 -37.6926 -7.5152 -7.5142 0.5407 0.5752 1.0186 1.0583 1.5279 1.5309 8.3202 8.3216 10.5498 10.5743 10.9447 10.9553 11.2383 11.2463 k = 0.4938 0.0108 0.6124 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5154 -7.5144 0.5388 0.5729 1.0201 1.0593 1.5305 1.5335 8.3167 8.3180 10.5257 10.5482 10.9638 10.9724 11.2529 11.2610 k = 0.4875 0.0217 0.6124 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5159 -7.5149 0.5333 0.5665 1.0233 1.0616 1.5388 1.5418 8.3058 8.3072 10.4637 10.4823 11.0169 11.0215 11.2893 11.2974 k = 0.4813 0.0325 0.6124 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5167 -7.5157 0.5249 0.5570 1.0271 1.0639 1.5529 1.5561 8.2874 8.2888 10.3835 10.3990 11.0889 11.0903 11.3402 11.3484 k = 0.4750 0.0433 0.6124 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6926 -7.5177 -7.5168 0.5143 0.5451 1.0302 1.0653 1.5730 1.5762 8.2615 8.2630 10.2985 10.3121 11.1686 11.1700 11.4023 11.4105 k = 0.4688 0.0541 0.6124 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5190 -7.5180 0.5023 0.5317 1.0320 1.0653 1.5985 1.6017 8.2285 8.2300 10.2156 10.2278 11.2520 11.2551 11.4736 11.4819 k = 0.4625 0.0650 0.6124 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5204 -7.5194 0.4893 0.5174 1.0322 1.0637 1.6288 1.6319 8.1890 8.1906 10.1378 10.1492 11.3379 11.3423 11.5527 11.5611 k = 0.4562 0.0758 0.6124 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5219 -7.5209 0.4759 0.5028 1.0308 1.0606 1.6628 1.6659 8.1439 8.1455 10.0666 10.0774 11.4250 11.4304 11.6385 11.6470 k = 0.4500 0.0866 0.6124 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5234 -7.5225 0.4625 0.4883 1.0280 1.0564 1.6996 1.7026 8.0943 8.0959 10.0028 10.0132 11.5125 11.5186 11.7300 11.7387 k = 0.4437 0.0974 0.6124 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5250 -7.5241 0.4493 0.4742 1.0242 1.0513 1.7380 1.7409 8.0415 8.0432 9.9462 9.9563 11.5996 11.6064 11.8262 11.8351 k = 0.4375 0.1083 0.6124 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5266 -7.5257 0.4367 0.4608 1.0197 1.0457 1.7770 1.7798 7.9870 7.9887 9.8967 9.9066 11.6856 11.6928 11.9266 11.9357 k = 0.4313 0.1191 0.6124 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5281 -7.5272 0.4249 0.4482 1.0148 1.0398 1.8156 1.8182 7.9322 7.9339 9.8539 9.8636 11.7695 11.7769 12.0305 12.0397 k = 0.4250 0.1299 0.6124 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5296 -7.5287 0.4140 0.4367 1.0098 1.0341 1.8530 1.8553 7.8787 7.8803 9.8171 9.8267 11.8501 11.8575 12.1373 12.1466 k = 0.4188 0.1407 0.6124 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5309 -7.5301 0.4041 0.4262 1.0049 1.0285 1.8881 1.8902 7.8278 7.8294 9.7860 9.7954 11.9262 11.9333 12.2464 12.2556 k = 0.4125 0.1516 0.6124 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5322 -7.5313 0.3953 0.4170 1.0004 1.0234 1.9203 1.9221 7.7809 7.7824 9.7600 9.7693 11.9964 12.0031 12.3568 12.3656 k = 0.4062 0.1624 0.6124 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5332 -7.5324 0.3878 0.4091 0.9963 1.0189 1.9488 1.9503 7.7391 7.7405 9.7388 9.7480 12.0593 12.0654 12.4669 12.4753 k = 0.4000 0.1732 0.6124 ( 2378 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5341 -7.5333 0.3815 0.4026 0.9928 1.0151 1.9731 1.9743 7.7035 7.7048 9.7219 9.7310 12.1134 12.1189 12.5746 12.5822 k = 0.3937 0.1840 0.6124 ( 2385 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5349 -7.5340 0.3766 0.3975 0.9900 1.0121 1.9925 1.9935 7.6748 7.6760 9.7090 9.7181 12.1574 12.1622 12.6757 12.6823 k = 0.3875 0.1949 0.6124 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5354 -7.5346 0.3731 0.3938 0.9880 1.0098 2.0068 2.0075 7.6539 7.6550 9.7000 9.7090 12.1899 12.1940 12.7635 12.7686 k = 0.3812 0.2057 0.6124 ( 2388 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5357 -7.5349 0.3709 0.3916 0.9867 1.0085 2.0155 2.0159 7.6411 7.6422 9.6946 9.7036 12.2099 12.2135 12.8269 12.8298 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.3686 0.2128 0.6020 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5395 -7.5387 0.3926 0.4161 0.9451 0.9697 2.0388 2.0390 7.7050 7.7060 9.7819 9.7912 12.1174 12.1208 12.7457 12.7457 k = 0.3623 0.2092 0.5916 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5438 -7.5430 0.4123 0.4390 0.9101 0.9379 2.0597 2.0599 7.7742 7.7751 9.8633 9.8729 12.0193 12.0228 12.6429 12.6429 k = 0.3559 0.2055 0.5812 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6924 -7.5487 -7.5479 0.4283 0.4579 0.8830 0.9138 2.0812 2.0814 7.8444 7.8453 9.9352 9.9449 11.9226 11.9263 12.5434 12.5434 k = 0.3496 0.2018 0.5709 ( 2390 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5544 -7.5535 0.4393 0.4713 0.8658 0.8989 2.1032 2.1035 7.9157 7.9166 9.9957 10.0054 11.8274 11.8314 12.4473 12.4473 k = 0.3432 0.1982 0.5605 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6924 -7.5607 -7.5598 0.4446 0.4778 0.8597 0.8941 2.1257 2.1259 7.9882 7.9890 10.0435 10.0531 11.7341 11.7383 12.3546 12.3546 k = 0.3369 0.1945 0.5501 ( 2381 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6924 -7.5678 -7.5669 0.4443 0.4772 0.8654 0.8995 2.1486 2.1488 8.0619 8.0626 10.0774 10.0868 11.6427 11.6471 12.2656 12.2656 k = 0.3305 0.1908 0.5397 ( 2381 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6924 -7.5757 -7.5748 0.4392 0.4706 0.8817 0.9143 2.1718 2.1721 8.1367 8.1373 10.0972 10.1061 11.5534 11.5581 12.1803 12.1803 k = 0.3242 0.1871 0.5293 ( 2385 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6923 -7.5844 -7.5835 0.4308 0.4600 0.9067 0.9372 2.1953 2.1956 8.2127 8.2132 10.1028 10.1111 11.4664 11.4714 12.0988 12.0988 k = 0.3178 0.1835 0.5190 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6923 -7.5939 -7.5931 0.4207 0.4475 0.9386 0.9667 2.2191 2.2193 8.2899 8.2903 10.0949 10.1026 11.3817 11.3872 12.0212 12.0212 k = 0.3114 0.1798 0.5086 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6923 -7.6043 -7.6035 0.4104 0.4348 0.9756 1.0013 2.2429 2.2431 8.3682 8.3685 10.0745 10.0815 11.2997 11.3054 11.9475 11.9475 k = 0.3051 0.1761 0.4982 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6928 -37.6925 -37.6923 -7.6155 -7.6147 0.4009 0.4232 1.0165 1.0401 2.2669 2.2671 8.4475 8.4478 10.0429 10.0491 11.2203 11.2264 11.8779 11.8779 k = 0.2987 0.1725 0.4878 ( 2385 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6928 -37.6924 -37.6923 -7.6277 -7.6269 0.3932 0.4136 1.0604 1.0820 2.2908 2.2910 8.5279 8.5280 10.0015 10.0069 11.1438 11.1502 11.8123 11.8123 k = 0.2924 0.1688 0.4774 ( 2383 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6928 -37.6924 -37.6923 -7.6407 -7.6399 0.3879 0.4066 1.1066 1.1266 2.3148 2.3150 8.6090 8.6090 9.9517 9.9563 11.0701 11.0768 11.7509 11.7510 k = 0.2860 0.1651 0.4671 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6928 -37.6924 -37.6923 -7.6545 -7.6537 0.3855 0.4027 1.1547 1.1732 2.3385 2.3387 8.6905 8.6906 9.8950 9.8988 10.9996 11.0065 11.6937 11.6937 k = 0.2797 0.1615 0.4567 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6928 -37.6923 -37.6922 -7.6692 -7.6685 0.3864 0.4023 1.2043 1.2216 2.3622 2.3624 8.7721 8.7725 9.8329 9.8359 10.9322 10.9394 11.6407 11.6408 k = 0.2733 0.1578 0.4463 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6928 -37.6923 -37.6922 -7.6848 -7.6841 0.3907 0.4054 1.2551 1.2713 2.3855 2.3857 8.8532 8.8538 9.7669 9.7690 10.8682 10.8756 11.5919 11.5920 k = 0.2669 0.1541 0.4359 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6931 -37.6928 -37.6923 -37.6922 -7.7011 -7.7004 0.3987 0.4124 1.3070 1.3222 2.4086 2.4088 8.9326 8.9338 9.6988 9.7000 10.8076 10.8152 11.5474 11.5475 k = 0.2606 0.1505 0.4255 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6931 -37.6928 -37.6923 -37.6922 -7.7183 -7.7176 0.4106 0.4234 1.3597 1.3739 2.4313 2.4314 9.0084 9.0102 9.6315 9.6315 10.7507 10.7584 11.5071 11.5071 k = 0.2542 0.1468 0.4152 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9803 -37.6931 -37.6928 -37.6922 -37.6922 -7.7362 -7.7355 0.4263 0.4383 1.4130 1.4264 2.4535 2.4537 9.0763 9.0790 9.5680 9.5694 10.6976 10.7055 11.4709 11.4710 k = 0.2479 0.1431 0.4048 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9803 -37.6931 -37.6927 -37.6922 -37.6921 -7.7548 -7.7541 0.4460 0.4572 1.4667 1.4795 2.4752 2.4754 9.1270 9.1311 9.5190 9.5222 10.6486 10.6566 11.4388 11.4389 k = 0.2415 0.1394 0.3944 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9803 -37.6930 -37.6927 -37.6922 -37.6921 -7.7740 -7.7734 0.4697 0.4802 1.5208 1.5329 2.4965 2.4966 9.1449 9.1503 9.5007 9.5056 10.6039 10.6121 11.4106 11.4108 k = 0.2352 0.1358 0.3840 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9803 -37.6930 -37.6927 -37.6922 -37.6921 -7.7939 -7.7933 0.4973 0.5073 1.5751 1.5866 2.5171 2.5172 9.1206 9.1261 9.5235 9.5289 10.5639 10.5722 11.3862 11.3864 k = 0.2288 0.1321 0.3737 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9803 -37.6929 -37.6927 -37.6921 -37.6921 -7.8143 -7.8137 0.5289 0.5383 1.6294 1.6403 2.5370 2.5372 9.0648 9.0696 9.5761 9.5813 10.5290 10.5374 11.3654 11.3656 k = 0.2225 0.1284 0.3633 ( 2403 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9803 -37.6929 -37.6927 -37.6921 -37.6921 -7.8352 -7.8347 0.5645 0.5734 1.6837 1.6940 2.5564 2.5565 8.9921 8.9962 9.6425 9.6474 10.4998 10.5084 11.3479 11.3481 k = 0.2161 0.1248 0.3529 ( 2403 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9802 -37.6929 -37.6926 -37.6921 -37.6920 -7.8565 -7.8560 0.6039 0.6123 1.7377 1.7476 2.5749 2.5751 8.9107 8.9143 9.7137 9.7185 10.4770 10.4859 11.3332 11.3334 k = 0.2097 0.1211 0.3425 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9802 -37.6928 -37.6926 -37.6921 -37.6920 -7.8782 -7.8778 0.6472 0.6551 1.7914 1.8008 2.5928 2.5930 8.8245 8.8276 9.7848 9.7896 10.4619 10.4709 11.3209 11.3211 k = 0.2034 0.1174 0.3321 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9803 -37.9802 -37.6928 -37.6926 -37.6920 -37.6920 -7.9002 -7.8998 0.6942 0.7017 1.8446 1.8536 2.6099 2.6101 8.7353 8.7380 9.8524 9.8572 10.4557 10.4649 11.3103 11.3106 k = 0.1970 0.1138 0.3218 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9803 -37.9802 -37.6927 -37.6925 -37.6920 -37.6920 -7.9224 -7.9220 0.7449 0.7520 1.8972 1.9058 2.6262 2.6264 8.6440 8.6464 9.9138 9.9185 10.4601 10.4693 11.3007 11.3010 k = 0.1907 0.1101 0.3114 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9803 -37.9801 -37.6927 -37.6925 -37.6920 -37.6920 -7.9448 -7.9444 0.7991 0.8058 1.9492 1.9574 2.6417 2.6419 8.5513 8.5534 9.9668 9.9713 10.4765 10.4855 11.2912 11.2915 k = 0.1843 0.1064 0.3010 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9802 -37.9801 -37.6926 -37.6925 -37.6920 -37.6919 -7.9672 -7.9669 0.8567 0.8631 2.0003 2.0082 2.6563 2.6565 8.4574 8.4593 10.0102 10.0143 10.5054 10.5139 11.2808 11.2811 k = 0.1780 0.1027 0.2906 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9802 -37.9801 -37.6926 -37.6924 -37.6919 -37.6919 -7.9897 -7.9894 0.9177 0.9238 2.0506 2.0580 2.6702 2.6704 8.3626 8.3643 10.0442 10.0478 10.5456 10.5535 11.2685 11.2688 k = 0.1716 0.0991 0.2802 ( 2407 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9801 -37.6926 -37.6924 -37.6919 -37.6919 -8.0121 -8.0119 0.9818 0.9876 2.0997 2.1069 2.6832 2.6834 8.2670 8.2686 10.0707 10.0735 10.5946 10.6018 11.2535 11.2539 k = 0.1653 0.0954 0.2699 ( 2407 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6925 -37.6924 -37.6919 -37.6919 -8.0344 -8.0342 1.0489 1.0544 2.1478 2.1546 2.6954 2.6956 8.1708 8.1723 10.0919 10.0942 10.6492 10.6557 11.2354 11.2357 k = 0.1589 0.0917 0.2595 ( 2407 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9800 -37.6925 -37.6923 -37.6919 -37.6919 -8.0565 -8.0563 1.1190 1.1242 2.1946 2.2011 2.7068 2.7070 8.0741 8.0754 10.1101 10.1119 10.7061 10.7120 11.2138 11.2141 k = 0.1525 0.0881 0.2491 ( 2407 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9800 -37.6924 -37.6923 -37.6919 -37.6919 -8.0784 -8.0782 1.1917 1.1966 2.2401 2.2463 2.7174 2.7176 7.9768 7.9780 10.1272 10.1285 10.7626 10.7679 11.1890 11.1893 k = 0.1462 0.0844 0.2387 ( 2415 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9800 -37.6924 -37.6923 -37.6919 -37.6919 -8.0999 -8.0997 1.2669 1.2715 2.2842 2.2901 2.7273 2.7275 7.8791 7.8802 10.1442 10.1451 10.8162 10.8211 11.1615 11.1617 k = 0.1398 0.0807 0.2283 ( 2415 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6923 -37.6923 -37.6919 -37.6918 -8.1210 -8.1208 1.3443 1.3488 2.3268 2.3324 2.7364 2.7366 7.7810 7.7820 10.1621 10.1628 10.8652 10.8696 11.1317 11.1320 k = 0.1335 0.0771 0.2180 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9799 -37.6923 -37.6922 -37.6918 -37.6918 -8.1416 -8.1415 1.4239 1.4281 2.3678 2.3731 2.7448 2.7450 7.6826 7.6835 10.1814 10.1819 10.9079 10.9119 11.1005 11.1007 k = 0.1271 0.0734 0.2076 ( 2401 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6922 -37.6921 -37.6918 -37.6918 -8.1617 -8.1616 1.5053 1.5092 2.4072 2.4122 2.7525 2.7528 7.5841 7.5849 10.2024 10.2029 10.9430 10.9467 11.0685 11.0687 k = 0.1208 0.0697 0.1972 ( 2401 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6922 -37.6921 -37.6918 -37.6918 -8.1812 -8.1811 1.5882 1.5919 2.4448 2.4496 2.7596 2.7599 7.4855 7.4862 10.2253 10.2256 10.9694 10.9727 11.0362 11.0363 k = 0.1144 0.0661 0.1868 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6918 -37.6918 -8.2000 -8.2000 1.6723 1.6759 2.4807 2.4852 2.7661 2.7664 7.3870 7.3876 10.2499 10.2502 10.9857 10.9886 11.0048 11.0051 k = 0.1081 0.0624 0.1764 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9798 -37.6921 -37.6920 -37.6918 -37.6918 -8.2182 -8.2181 1.7574 1.7608 2.5148 2.5190 2.7720 2.7723 7.2887 7.2893 10.2764 10.2767 10.9703 10.9707 10.9965 10.9990 k = 0.1017 0.0587 0.1661 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6918 -37.6918 -8.2356 -8.2356 1.8431 1.8462 2.5469 2.5509 2.7775 2.7777 7.1910 7.1916 10.3045 10.3047 10.9399 10.9401 10.9953 10.9975 k = 0.0953 0.0550 0.1557 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6917 -37.6917 -8.2522 -8.2522 1.9289 1.9318 2.5772 2.5810 2.7824 2.7827 7.0941 7.0946 10.3339 10.3342 10.9102 10.9104 10.9864 10.9884 k = 0.0890 0.0514 0.1453 ( 2403 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9797 -37.6919 -37.6919 -37.6917 -37.6917 -8.2680 -8.2679 2.0144 2.0172 2.6055 2.6090 2.7870 2.7873 6.9984 6.9988 10.3646 10.3648 10.8817 10.8819 10.9706 10.9723 k = 0.0826 0.0477 0.1349 ( 2401 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6919 -37.6918 -37.6917 -37.6917 -8.2828 -8.2828 2.0991 2.1017 2.6318 2.6351 2.7912 2.7915 6.9043 6.9047 10.3960 10.3963 10.8547 10.8548 10.9492 10.9506 k = 0.0763 0.0440 0.1246 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.2967 -8.2967 2.1824 2.1848 2.6561 2.6591 2.7951 2.7955 6.8123 6.8126 10.4279 10.4281 10.8293 10.8294 10.9236 10.9248 k = 0.0699 0.0404 0.1142 ( 2399 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.3097 -8.3097 2.2636 2.2659 2.6783 2.6812 2.7989 2.7992 6.7229 6.7231 10.4597 10.4600 10.8055 10.8057 10.8952 10.8962 k = 0.0636 0.0367 0.1038 ( 2393 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3216 -8.3216 2.3422 2.3442 2.6986 2.7011 2.8025 2.8028 6.6368 6.6370 10.4910 10.4913 10.7837 10.7838 10.8654 10.8663 k = 0.0572 0.0330 0.0934 ( 2405 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3325 -8.3325 2.4171 2.4189 2.7167 2.7191 2.8060 2.8063 6.5547 6.5549 10.5213 10.5216 10.7637 10.7638 10.8354 10.8361 k = 0.0508 0.0294 0.0830 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3423 -8.3423 2.4874 2.4891 2.7330 2.7351 2.8096 2.8099 6.4775 6.4776 10.5503 10.5505 10.7456 10.7457 10.8062 10.8068 k = 0.0445 0.0257 0.0727 ( 2413 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3511 -8.3511 2.5521 2.5536 2.7475 2.7493 2.8133 2.8135 6.4060 6.4061 10.5772 10.5775 10.7295 10.7296 10.7788 10.7792 k = 0.0381 0.0220 0.0623 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3587 -8.3587 2.6098 2.6110 2.7608 2.7623 2.8170 2.8172 6.3413 6.3413 10.6017 10.6020 10.7155 10.7156 10.7538 10.7541 k = 0.0318 0.0183 0.0519 ( 2417 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3652 -8.3652 2.6587 2.6597 2.7736 2.7747 2.8207 2.8208 6.2842 6.2842 10.6234 10.6236 10.7036 10.7037 10.7320 10.7322 k = 0.0254 0.0147 0.0415 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3705 -8.3705 2.6969 2.6975 2.7872 2.7880 2.8242 2.8242 6.2358 6.2358 10.6414 10.6416 10.6937 10.6938 10.7138 10.7140 k = 0.0191 0.0110 0.0311 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3746 -8.3746 2.7229 2.7232 2.8024 2.8028 2.8272 2.8272 6.1970 6.1970 10.6552 10.6554 10.6863 10.6864 10.6999 10.7000 k = 0.0127 0.0073 0.0208 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3776 -8.3776 2.7380 2.7381 2.8171 2.8172 2.8296 2.8296 6.1687 6.1687 10.6635 10.6636 10.6823 10.6823 10.6903 10.6904 k = 0.0064 0.0037 0.0104 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3794 -8.3794 2.7454 2.7454 2.8277 2.8278 2.8311 2.8311 6.1514 6.1514 10.6655 10.6655 10.6824 10.6825 10.6849 10.6850 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3800 -8.3800 2.7476 2.7476 2.8316 2.8316 2.8316 2.8316 6.1455 6.1455 10.6654 10.6654 10.6832 10.6832 10.6832 10.6832 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3800 -8.3800 2.7476 2.7476 2.8316 2.8316 2.8316 2.8316 6.1455 6.1455 10.6654 10.6654 10.6832 10.6832 10.6832 10.6832 k = 0.0104 0.0060 0.0043 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3794 -8.3794 2.7454 2.7454 2.8276 2.8276 2.8312 2.8312 6.1514 6.1514 10.6656 10.6656 10.6826 10.6826 10.6847 10.6847 k = 0.0208 0.0120 0.0085 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3776 -8.3776 2.7378 2.7378 2.8168 2.8168 2.8300 2.8300 6.1688 6.1688 10.6644 10.6644 10.6826 10.6826 10.6891 10.6891 k = 0.0312 0.0180 0.0128 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3746 -8.3746 2.7218 2.7218 2.8026 2.8026 2.8281 2.8281 6.1973 6.1973 10.6582 10.6582 10.6870 10.6870 10.6964 10.6964 k = 0.0417 0.0241 0.0170 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3704 -8.3704 2.6936 2.6936 2.7894 2.7894 2.8254 2.8254 6.2363 6.2363 10.6471 10.6471 10.6958 10.6958 10.7064 10.7064 k = 0.0521 0.0301 0.0213 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3651 -8.3651 2.6522 2.6522 2.7791 2.7791 2.8220 2.8220 6.2847 6.2847 10.6324 10.6324 10.7078 10.7078 10.7190 10.7190 k = 0.0625 0.0361 0.0255 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3585 -8.3585 2.5994 2.5994 2.7709 2.7709 2.8179 2.8179 6.3416 6.3416 10.6148 10.6148 10.7225 10.7225 10.7340 10.7340 k = 0.0729 0.0421 0.0298 ( 2415 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3509 -8.3509 2.5372 2.5372 2.7637 2.7637 2.8131 2.8131 6.4059 6.4059 10.5950 10.5950 10.7394 10.7394 10.7511 10.7512 k = 0.0833 0.0481 0.0340 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3421 -8.3421 2.4675 2.4675 2.7567 2.7567 2.8076 2.8076 6.4765 6.4765 10.5736 10.5736 10.7583 10.7583 10.7701 10.7702 k = 0.0938 0.0541 0.0383 ( 2403 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3322 -8.3322 2.3915 2.3915 2.7495 2.7495 2.8015 2.8015 6.5522 6.5522 10.5511 10.5511 10.7786 10.7786 10.7906 10.7907 k = 0.1042 0.0601 0.0425 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9796 -37.9796 -37.6917 -37.6917 -37.6917 -37.6917 -8.3213 -8.3213 2.3103 2.3103 2.7421 2.7421 2.7949 2.7949 6.6319 6.6319 10.5281 10.5281 10.8000 10.8000 10.8121 10.8122 k = 0.1146 0.0662 0.0468 ( 2394 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.3093 -8.3093 2.2248 2.2248 2.7344 2.7344 2.7876 2.7876 6.7146 6.7146 10.5052 10.5052 10.8220 10.8220 10.8342 10.8343 k = 0.1250 0.0722 0.0510 ( 2400 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6918 -37.6918 -37.6917 -37.6917 -8.2963 -8.2963 2.1359 2.1359 2.7263 2.7263 2.7798 2.7798 6.7993 6.7993 10.4831 10.4831 10.8440 10.8440 10.8562 10.8563 k = 0.1354 0.0782 0.0553 ( 2391 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6919 -37.6919 -37.6917 -37.6917 -8.2824 -8.2824 2.0443 2.0443 2.7178 2.7178 2.7716 2.7716 6.8849 6.8849 10.4625 10.4625 10.8653 10.8653 10.8775 10.8777 k = 0.1458 0.0842 0.0595 ( 2391 PWs) bands (ev): -71.0373 -71.0373 -37.9797 -37.9797 -37.6919 -37.6919 -37.6917 -37.6917 -8.2675 -8.2675 1.9507 1.9507 2.7089 2.7089 2.7629 2.7629 6.9706 6.9706 10.4439 10.4439 10.8853 10.8853 10.8975 10.8976 k = 0.1562 0.0902 0.0638 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6917 -37.6917 -8.2518 -8.2518 1.8554 1.8554 2.6997 2.6997 2.7538 2.7539 7.0554 7.0554 10.4281 10.4281 10.9032 10.9032 10.9153 10.9155 k = 0.1667 0.0962 0.0680 ( 2397 PWs) bands (ev): -71.0373 -71.0373 -37.9798 -37.9798 -37.6920 -37.6920 -37.6917 -37.6917 -8.2352 -8.2352 1.7592 1.7592 2.6902 2.6902 2.7444 2.7444 7.1386 7.1386 10.4156 10.4156 10.9184 10.9184 10.9305 10.9306 k = 0.1771 0.1022 0.0723 ( 2415 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6917 -37.6917 -8.2179 -8.2179 1.6624 1.6624 2.6805 2.6805 2.7348 2.7348 7.2192 7.2192 10.4069 10.4069 10.9300 10.9300 10.9420 10.9422 k = 0.1875 0.1083 0.0765 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6921 -37.6921 -37.6917 -37.6917 -8.1999 -8.1999 1.5654 1.5654 2.6705 2.6705 2.7248 2.7248 7.2966 7.2966 10.4028 10.4028 10.9379 10.9379 10.9497 10.9499 k = 0.1979 0.1143 0.0808 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6922 -37.6922 -37.6918 -37.6918 -8.1812 -8.1812 1.4686 1.4686 2.6603 2.6603 2.7147 2.7147 7.3701 7.3701 10.4036 10.4036 10.9413 10.9413 10.9529 10.9531 k = 0.2083 0.1203 0.0851 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9799 -37.9799 -37.6922 -37.6922 -37.6918 -37.6918 -8.1619 -8.1619 1.3723 1.3723 2.6500 2.6500 2.7044 2.7044 7.4391 7.4391 10.4096 10.4096 10.9400 10.9400 10.9514 10.9516 k = 0.2188 0.1263 0.0893 ( 2409 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6923 -37.6923 -37.6918 -37.6918 -8.1421 -8.1421 1.2769 1.2769 2.6397 2.6397 2.6940 2.6940 7.5030 7.5030 10.4213 10.4213 10.9341 10.9341 10.9451 10.9453 k = 0.2292 0.1323 0.0936 ( 2412 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6923 -37.6923 -37.6918 -37.6918 -8.1219 -8.1219 1.1825 1.1825 2.6292 2.6292 2.6836 2.6836 7.5614 7.5614 10.4386 10.4386 10.9234 10.9234 10.9342 10.9344 k = 0.2396 0.1383 0.0978 ( 2412 PWs) bands (ev): -71.0373 -71.0373 -37.9800 -37.9800 -37.6924 -37.6924 -37.6918 -37.6918 -8.1013 -8.1013 1.0896 1.0896 2.6188 2.6188 2.6732 2.6732 7.6142 7.6142 10.4616 10.4616 10.9085 10.9085 10.9190 10.9192 k = 0.2500 0.1443 0.1021 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6924 -37.6924 -37.6918 -37.6918 -8.0804 -8.0804 0.9982 0.9982 2.6084 2.6084 2.6628 2.6628 7.6610 7.6610 10.4901 10.4901 10.8897 10.8897 10.8998 10.9000 k = 0.2604 0.1504 0.1063 ( 2424 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6925 -37.6925 -37.6919 -37.6919 -8.0593 -8.0593 0.9087 0.9087 2.5982 2.5982 2.6525 2.6525 7.7020 7.7020 10.5238 10.5238 10.8676 10.8676 10.8774 10.8776 k = 0.2708 0.1564 0.1106 ( 2406 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6925 -37.6925 -37.6918 -37.6918 -8.0380 -8.0380 0.8212 0.8212 2.5880 2.5880 2.6423 2.6423 7.7373 7.7373 10.5622 10.5622 10.8428 10.8428 10.8523 10.8525 k = 0.2812 0.1624 0.1148 ( 2403 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6925 -37.6925 -37.6918 -37.6918 -8.0168 -8.0168 0.7361 0.7361 2.5780 2.5780 2.6323 2.6323 7.7670 7.7670 10.6047 10.6047 10.8158 10.8158 10.8250 10.8251 k = 0.2917 0.1684 0.1191 ( 2406 PWs) bands (ev): -71.0373 -71.0373 -37.9801 -37.9801 -37.6926 -37.6926 -37.6918 -37.6918 -7.9956 -7.9956 0.6534 0.6534 2.5682 2.5682 2.6224 2.6224 7.7916 7.7916 10.6506 10.6506 10.7872 10.7872 10.7961 10.7962 k = 0.3021 0.1744 0.1233 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9802 -37.6927 -37.6927 -37.6919 -37.6919 -7.9746 -7.9746 0.5733 0.5733 2.5587 2.5587 2.6128 2.6128 7.8115 7.8115 10.6990 10.6990 10.7574 10.7574 10.7660 10.7661 k = 0.3125 0.1804 0.1276 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9802 -37.9802 -37.6927 -37.6927 -37.6919 -37.6919 -7.9538 -7.9538 0.4961 0.4961 2.5494 2.5494 2.6035 2.6035 7.8272 7.8272 10.7268 10.7268 10.7354 10.7355 10.7494 10.7494 k = 0.3229 0.1864 0.1318 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6927 -37.6927 -37.6919 -37.6919 -7.9334 -7.9334 0.4220 0.4220 2.5404 2.5404 2.5945 2.5945 7.8390 7.8390 10.6964 10.6964 10.7047 10.7048 10.8003 10.8003 k = 0.3333 0.1925 0.1361 ( 2424 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6928 -37.6928 -37.6920 -37.6920 -7.9134 -7.9134 0.3510 0.3510 2.5318 2.5318 2.5859 2.5859 7.8475 7.8475 10.6661 10.6661 10.6742 10.6743 10.8513 10.8513 k = 0.3438 0.1985 0.1403 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6928 -37.6928 -37.6919 -37.6919 -7.8940 -7.8940 0.2834 0.2834 2.5236 2.5236 2.5776 2.5776 7.8533 7.8533 10.6364 10.6364 10.6443 10.6444 10.9016 10.9016 k = 0.3542 0.2045 0.1446 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9803 -37.9803 -37.6929 -37.6929 -37.6920 -37.6920 -7.8753 -7.8753 0.2193 0.2193 2.5158 2.5158 2.5698 2.5698 7.8567 7.8567 10.6076 10.6076 10.6153 10.6154 10.9504 10.9504 k = 0.3646 0.2105 0.1488 ( 2421 PWs) bands (ev): -71.0373 -71.0373 -37.9804 -37.9804 -37.6929 -37.6929 -37.6920 -37.6920 -7.8573 -7.8573 0.1589 0.1589 2.5083 2.5083 2.5623 2.5623 7.8582 7.8582 10.5799 10.5799 10.5874 10.5875 10.9971 10.9971 k = 0.3750 0.2165 0.1531 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9804 -37.9804 -37.6930 -37.6930 -37.6920 -37.6920 -7.8402 -7.8402 0.1023 0.1023 2.5014 2.5014 2.5553 2.5553 7.8581 7.8581 10.5535 10.5535 10.5609 10.5610 11.0411 11.0411 k = 0.3854 0.2225 0.1573 ( 2418 PWs) bands (ev): -71.0373 -71.0373 -37.9804 -37.9804 -37.6930 -37.6930 -37.6920 -37.6920 -7.8240 -7.8240 0.0497 0.0497 2.4949 2.4949 2.5488 2.5488 7.8569 7.8569 10.5286 10.5286 10.5360 10.5360 11.0821 11.0821 k = 0.3958 0.2285 0.1616 ( 2419 PWs) bands (ev): -71.0373 -71.0373 -37.9804 -37.9804 -37.6930 -37.6930 -37.6920 -37.6920 -7.8089 -7.8089 0.0012 0.0012 2.4889 2.4889 2.5428 2.5428 7.8548 7.8548 10.5055 10.5055 10.5127 10.5128 11.1197 11.1197 k = 0.4062 0.2345 0.1659 ( 2413 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7949 -7.7949 -0.0431 -0.0431 2.4835 2.4835 2.5373 2.5373 7.8522 7.8522 10.4842 10.4842 10.4913 10.4914 11.1536 11.1536 k = 0.4167 0.2406 0.1701 ( 2413 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7821 -7.7821 -0.0831 -0.0831 2.4785 2.4785 2.5324 2.5324 7.8492 7.8492 10.4648 10.4648 10.4719 10.4720 11.1839 11.1839 k = 0.4271 0.2466 0.1744 ( 2407 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7706 -7.7706 -0.1186 -0.1186 2.4741 2.4741 2.5280 2.5280 7.8462 7.8462 10.4476 10.4476 10.4546 10.4546 11.2104 11.2104 k = 0.4375 0.2526 0.1786 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7605 -7.7605 -0.1496 -0.1496 2.4703 2.4703 2.5241 2.5241 7.8432 7.8432 10.4324 10.4324 10.4394 10.4394 11.2332 11.2332 k = 0.4479 0.2586 0.1829 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7519 -7.7519 -0.1760 -0.1760 2.4670 2.4670 2.5208 2.5208 7.8404 7.8404 10.4195 10.4195 10.4264 10.4264 11.2522 11.2522 k = 0.4583 0.2646 0.1871 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7447 -7.7447 -0.1977 -0.1977 2.4643 2.4643 2.5181 2.5181 7.8379 7.8379 10.4088 10.4088 10.4157 10.4157 11.2676 11.2676 k = 0.4688 0.2706 0.1914 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7391 -7.7391 -0.2146 -0.2146 2.4622 2.4622 2.5160 2.5160 7.8359 7.8359 10.4006 10.4006 10.4074 10.4074 11.2795 11.2795 k = 0.4792 0.2766 0.1956 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7351 -7.7351 -0.2267 -0.2267 2.4607 2.4607 2.5145 2.5145 7.8344 7.8344 10.3946 10.3946 10.4014 10.4014 11.2880 11.2880 k = 0.4896 0.2827 0.1999 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7326 -7.7326 -0.2340 -0.2340 2.4598 2.4598 2.5136 2.5136 7.8335 7.8335 10.3910 10.3910 10.3978 10.3978 11.2930 11.2930 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7318 -7.7318 -0.2364 -0.2364 2.4595 2.4595 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7318 -7.7318 -0.2364 -0.2364 2.4595 2.4595 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 k = 0.5037 0.2781 0.2101 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7315 -7.7315 -0.2357 -0.2354 2.4571 2.4575 2.5111 2.5111 7.8379 7.8381 10.3802 10.3803 10.3969 10.3969 11.3033 11.3041 k = 0.5074 0.2674 0.2161 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7306 -7.7305 -0.2330 -0.2324 2.4496 2.4505 2.5049 2.5050 7.8523 7.8526 10.3456 10.3457 10.4054 10.4054 11.3284 11.3298 k = 0.5110 0.2568 0.2221 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7290 -7.7288 -0.2284 -0.2275 2.4360 2.4375 2.4962 2.4964 7.8760 7.8765 10.2921 10.2922 10.4204 10.4204 11.3654 11.3674 k = 0.5147 0.2462 0.2281 ( 2403 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7267 -7.7265 -0.2220 -0.2208 2.4151 2.4171 2.4863 2.4867 7.9086 7.9093 10.2249 10.2249 10.4414 10.4414 11.4094 11.4120 k = 0.5184 0.2356 0.2341 ( 2405 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7238 -7.7236 -0.2137 -0.2122 2.3865 2.3890 2.4762 2.4767 7.9497 7.9505 10.1482 10.1483 10.4683 10.4683 11.4559 11.4591 k = 0.5221 0.2250 0.2401 ( 2407 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7204 -7.7201 -0.2036 -0.2017 2.3507 2.3537 2.4658 2.4663 7.9984 7.9993 10.0657 10.0660 10.5011 10.5011 11.5014 11.5050 k = 0.5257 0.2144 0.2461 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7163 -7.7160 -0.1916 -0.1895 2.3085 2.3119 2.4549 2.4554 8.0539 8.0549 9.9801 9.9806 10.5396 10.5396 11.5430 11.5471 k = 0.5294 0.2038 0.2522 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7117 -7.7113 -0.1779 -0.1754 2.2607 2.2645 2.4432 2.4436 8.1152 8.1162 9.8937 9.8945 10.5838 10.5838 11.5790 11.5834 k = 0.5331 0.1932 0.2582 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6921 -7.7065 -7.7061 -0.1624 -0.1595 2.2079 2.2121 2.4307 2.4311 8.1806 8.1817 9.8085 9.8095 10.6336 10.6336 11.6079 11.6128 k = 0.5368 0.1825 0.2642 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6921 -7.7008 -7.7004 -0.1451 -0.1418 2.1509 2.1554 2.4172 2.4176 8.2486 8.2497 9.7266 9.7279 10.6888 10.6888 11.6290 11.6343 k = 0.5404 0.1719 0.2702 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9805 -37.6932 -37.6931 -37.6921 -37.6921 -7.6946 -7.6942 -0.1261 -0.1225 2.0902 2.0952 2.4029 2.4032 8.3169 8.3178 9.6502 9.6519 10.7492 10.7492 11.6420 11.6475 k = 0.5441 0.1613 0.2762 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6880 -7.6875 -0.1055 -0.1014 2.0264 2.0318 2.3877 2.3881 8.3824 8.3832 9.5822 9.5843 10.8147 10.8148 11.6469 11.6527 k = 0.5478 0.1507 0.2822 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6810 -7.6804 -0.0832 -0.0787 1.9602 1.9661 2.3718 2.3721 8.4413 8.4418 9.5260 9.5287 10.8852 10.8852 11.6442 11.6501 k = 0.5515 0.1401 0.2882 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6922 -37.6921 -7.6736 -7.6730 -0.0594 -0.0545 1.8920 1.8984 2.3552 2.3555 8.4888 8.4890 9.4860 9.4893 10.9604 10.9605 11.6346 11.6407 k = 0.5551 0.1295 0.2942 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6930 -37.6922 -37.6922 -7.6659 -7.6653 -0.0341 -0.0287 1.8224 1.8293 2.3381 2.3384 8.5198 8.5200 9.4664 9.4704 11.0402 11.0403 11.6192 11.6253 k = 0.5588 0.1189 0.3002 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6922 -37.6922 -7.6579 -7.6573 -0.0075 -0.0014 1.7518 1.7593 2.3204 2.3207 8.5307 8.5312 9.4701 9.4748 11.1243 11.1243 11.5992 11.6053 k = 0.5625 0.1083 0.3062 ( 2407 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6497 -7.6490 0.0205 0.0272 1.6808 1.6889 2.3023 2.3025 8.5210 8.5218 9.4967 9.5020 11.2124 11.2124 11.5763 11.5823 k = 0.5662 0.0976 0.3122 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6413 -7.6406 0.0497 0.0570 1.6098 1.6185 2.2839 2.2842 8.4934 8.4944 9.5424 9.5482 11.3043 11.3043 11.5523 11.5581 k = 0.5699 0.0870 0.3182 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6328 -7.6321 0.0800 0.0880 1.5393 1.5487 2.2653 2.2655 8.4522 8.4532 9.6013 9.6076 11.3995 11.3996 11.5292 11.5347 k = 0.5735 0.0764 0.3242 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6929 -37.6923 -37.6923 -7.6243 -7.6236 0.1111 0.1200 1.4697 1.4799 2.2465 2.2468 8.4015 8.4026 9.6673 9.6741 11.4955 11.4968 11.5117 11.5156 k = 0.5772 0.0658 0.3302 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6158 -7.6150 0.1429 0.1527 1.4015 1.4126 2.2278 2.2280 8.3448 8.3459 9.7348 9.7421 11.4941 11.4990 11.5999 11.6000 k = 0.5809 0.0552 0.3362 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6073 -7.6066 0.1752 0.1860 1.3352 1.3473 2.2090 2.2093 8.2847 8.2858 9.7987 9.8065 11.4884 11.4928 11.7033 11.7034 k = 0.5846 0.0446 0.3422 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.5990 -7.5982 0.2075 0.2195 1.2713 1.2845 2.1905 2.1907 8.2230 8.2241 9.8549 9.8632 11.4937 11.4976 11.8087 11.8087 k = 0.5882 0.0340 0.3482 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5909 -7.5901 0.2396 0.2529 1.2104 1.2249 2.1722 2.1724 8.1609 8.1620 9.8997 9.9085 11.5124 11.5159 11.9153 11.9153 k = 0.5919 0.0233 0.3542 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5831 -7.5823 0.2707 0.2855 1.1533 1.1693 2.1542 2.1544 8.0994 8.1004 9.9308 9.9400 11.5460 11.5491 12.0224 12.0224 k = 0.5956 0.0127 0.3602 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5756 -7.5748 0.3003 0.3168 1.1008 1.1184 2.1366 2.1368 8.0390 8.0400 9.9470 9.9565 11.5947 11.5976 12.1294 12.1294 k = 0.5993 0.0021 0.3662 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5685 -7.5677 0.3275 0.3457 1.0540 1.0733 2.1195 2.1197 7.9803 7.9813 9.9486 9.9582 11.6575 11.6602 12.2353 12.2353 k = 0.6029-0.0085 0.3722 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5619 -7.5610 0.3511 0.3711 1.0142 1.0353 2.1029 2.1032 7.9235 7.9245 9.9367 9.9465 11.7320 11.7347 12.3390 12.3390 k = 0.6066-0.0191 0.3782 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5558 -7.5550 0.3700 0.3916 0.9829 1.0056 2.0869 2.0872 7.8690 7.8700 9.9134 9.9231 11.8149 11.8176 12.4395 12.4395 k = 0.6103-0.0297 0.3842 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5503 -7.5495 0.3829 0.4057 0.9616 0.9855 2.0717 2.0719 7.8170 7.8181 9.8806 9.8903 11.9025 11.9054 12.5356 12.5356 k = 0.6140-0.0403 0.3902 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6926 -37.6924 -7.5456 -7.5447 0.3892 0.4125 0.9515 0.9759 2.0571 2.0574 7.7677 7.7687 9.8405 9.8500 11.9908 11.9938 12.6260 12.6260 k = 0.6176-0.0509 0.3962 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6924 -7.5415 -7.5407 0.3886 0.4116 0.9528 0.9770 2.0434 2.0436 7.7212 7.7222 9.7948 9.8042 12.0753 12.0786 12.7094 12.7094 k = 0.6213-0.0616 0.4022 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6924 -7.5382 -7.5374 0.3818 0.4039 0.9650 0.9881 2.0305 2.0307 7.6775 7.6785 9.7452 9.7544 12.1519 12.1553 12.7849 12.7849 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.6188-0.0686 0.4185 ( 2388 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5357 -7.5349 0.3709 0.3916 0.9867 1.0085 2.0155 2.0159 7.6411 7.6422 9.6946 9.7036 12.2099 12.2135 12.8269 12.8298 k = 0.6125-0.0650 0.4287 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5354 -7.5346 0.3731 0.3938 0.9880 1.0098 2.0068 2.0075 7.6539 7.6550 9.7000 9.7090 12.1899 12.1940 12.7635 12.7686 k = 0.6062-0.0613 0.4389 ( 2385 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5349 -7.5340 0.3766 0.3975 0.9900 1.0121 1.9925 1.9935 7.6748 7.6760 9.7090 9.7181 12.1574 12.1622 12.6757 12.6823 k = 0.6000-0.0577 0.4491 ( 2378 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5341 -7.5333 0.3815 0.4026 0.9928 1.0151 1.9731 1.9743 7.7035 7.7048 9.7219 9.7310 12.1134 12.1189 12.5746 12.5822 k = 0.5938-0.0541 0.4593 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5332 -7.5324 0.3878 0.4091 0.9963 1.0189 1.9488 1.9503 7.7391 7.7405 9.7388 9.7480 12.0593 12.0654 12.4669 12.4753 k = 0.5875-0.0505 0.4695 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6925 -7.5322 -7.5313 0.3953 0.4170 1.0004 1.0234 1.9203 1.9221 7.7809 7.7824 9.7600 9.7693 11.9964 12.0031 12.3568 12.3656 k = 0.5813-0.0469 0.4797 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5309 -7.5301 0.4041 0.4262 1.0049 1.0285 1.8881 1.8902 7.8278 7.8294 9.7860 9.7954 11.9262 11.9333 12.2464 12.2556 k = 0.5750-0.0433 0.4899 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5296 -7.5287 0.4140 0.4367 1.0098 1.0341 1.8530 1.8553 7.8787 7.8803 9.8171 9.8267 11.8501 11.8575 12.1373 12.1466 k = 0.5687-0.0397 0.5001 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5281 -7.5272 0.4249 0.4482 1.0148 1.0398 1.8156 1.8182 7.9322 7.9339 9.8539 9.8636 11.7695 11.7769 12.0305 12.0397 k = 0.5625-0.0361 0.5103 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5266 -7.5257 0.4367 0.4608 1.0197 1.0457 1.7770 1.7798 7.9870 7.9887 9.8967 9.9066 11.6856 11.6928 11.9266 11.9357 k = 0.5563-0.0325 0.5205 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6926 -37.6925 -7.5250 -7.5241 0.4493 0.4742 1.0242 1.0513 1.7380 1.7409 8.0415 8.0432 9.9462 9.9563 11.5996 11.6064 11.8262 11.8351 k = 0.5500-0.0289 0.5307 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5234 -7.5225 0.4625 0.4883 1.0280 1.0564 1.6996 1.7026 8.0943 8.0959 10.0028 10.0132 11.5125 11.5186 11.7300 11.7387 k = 0.5437-0.0253 0.5409 ( 2393 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5219 -7.5209 0.4759 0.5028 1.0308 1.0606 1.6628 1.6659 8.1439 8.1455 10.0666 10.0774 11.4250 11.4304 11.6385 11.6470 k = 0.5375-0.0217 0.5511 ( 2395 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5204 -7.5194 0.4893 0.5174 1.0322 1.0637 1.6288 1.6319 8.1890 8.1906 10.1378 10.1492 11.3379 11.3423 11.5527 11.5611 k = 0.5312-0.0180 0.5613 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5190 -7.5180 0.5023 0.5317 1.0320 1.0653 1.5985 1.6017 8.2285 8.2300 10.2156 10.2278 11.2520 11.2551 11.4736 11.4819 k = 0.5250-0.0144 0.5715 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6926 -7.5177 -7.5168 0.5143 0.5451 1.0302 1.0653 1.5730 1.5762 8.2615 8.2630 10.2985 10.3121 11.1686 11.1700 11.4023 11.4105 k = 0.5188-0.0108 0.5818 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5167 -7.5157 0.5249 0.5570 1.0271 1.0639 1.5529 1.5561 8.2874 8.2888 10.3835 10.3990 11.0889 11.0903 11.3402 11.3484 k = 0.5125-0.0072 0.5920 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5159 -7.5149 0.5333 0.5665 1.0233 1.0616 1.5388 1.5418 8.3058 8.3072 10.4637 10.4823 11.0169 11.0215 11.2893 11.2974 k = 0.5062-0.0036 0.6022 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5154 -7.5144 0.5388 0.5729 1.0201 1.0593 1.5305 1.5335 8.3167 8.3180 10.5257 10.5482 10.9638 10.9724 11.2529 11.2610 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6928 -37.6926 -7.5152 -7.5142 0.5407 0.5752 1.0186 1.0583 1.5279 1.5309 8.3202 8.3216 10.5498 10.5743 10.9447 10.9553 11.2383 11.2463 k = 0.5000 0.0000 0.6124 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6928 -37.6926 -7.5152 -7.5142 0.5407 0.5752 1.0186 1.0583 1.5279 1.5309 8.3202 8.3216 10.5498 10.5743 10.9447 10.9553 11.2383 11.2463 k = 0.5000 0.0074 0.6019 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6928 -37.6926 -7.5156 -7.5146 0.5400 0.5745 1.0170 1.0565 1.5324 1.5354 8.3215 8.3229 10.5442 10.5684 10.9305 10.9409 11.2607 11.2687 k = 0.5000 0.0148 0.5914 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6926 -7.5167 -7.5157 0.5378 0.5722 1.0127 1.0519 1.5454 1.5487 8.3253 8.3268 10.5263 10.5494 10.9007 10.9103 11.3166 11.3242 k = 0.5000 0.0222 0.5810 ( 2384 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6925 -7.5185 -7.5176 0.5337 0.5678 1.0072 1.0458 1.5660 1.5695 8.3317 8.3334 10.4940 10.5148 10.8741 10.8818 11.3892 11.3964 k = 0.5000 0.0296 0.5705 ( 2390 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6928 -37.6927 -37.6925 -7.5211 -7.5202 0.5272 0.5608 1.0024 1.0401 1.5927 1.5965 8.3407 8.3426 10.4464 10.4641 10.8599 10.8649 11.4692 11.4761 k = 0.5000 0.0370 0.5600 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6927 -37.6926 -7.5244 -7.5235 0.5176 0.5502 1.0003 1.0367 1.6243 1.6283 8.3524 8.3545 10.3854 10.4002 10.8590 10.8615 11.5522 11.5587 k = 0.5000 0.0444 0.5496 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6929 -37.6927 -37.6926 -7.5284 -7.5275 0.5045 0.5357 1.0028 1.0375 1.6594 1.6636 8.3669 8.3692 10.3148 10.3270 10.8687 10.8705 11.6353 11.6414 k = 0.5000 0.0518 0.5391 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5330 -7.5321 0.4875 0.5168 1.0110 1.0435 1.6971 1.7013 8.3843 8.3867 10.2377 10.2481 10.8864 10.8893 11.7161 11.7220 k = 0.5000 0.0592 0.5286 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5382 -7.5373 0.4667 0.4937 1.0255 1.0556 1.7365 1.7408 8.4045 8.4072 10.1566 10.1656 10.9110 10.9152 11.7924 11.7982 k = 0.5000 0.0666 0.5182 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6927 -37.6925 -7.5440 -7.5431 0.4423 0.4670 1.0463 1.0738 1.7770 1.7813 8.4278 8.4307 10.0730 10.0811 10.9412 10.9465 11.8617 11.8674 k = 0.5000 0.0740 0.5077 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5504 -7.5495 0.4149 0.4372 1.0731 1.0981 1.8181 1.8223 8.4541 8.4573 9.9878 9.9953 10.9762 10.9824 11.9209 11.9266 k = 0.5000 0.0814 0.4972 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6925 -7.5572 -7.5563 0.3849 0.4050 1.1055 1.1282 1.8593 1.8634 8.4836 8.4871 9.9019 9.9089 11.0151 11.0219 11.9665 11.9722 k = 0.5000 0.0888 0.4868 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6926 -37.6924 -7.5644 -7.5635 0.3531 0.3712 1.1430 1.1636 1.9003 1.9043 8.5162 8.5200 9.8155 9.8222 11.0571 11.0646 11.9944 12.0004 k = 0.5000 0.0962 0.4763 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5721 -7.5712 0.3200 0.3363 1.1852 1.2038 1.9408 1.9447 8.5519 8.5560 9.7289 9.7355 11.1016 11.1097 12.0014 12.0075 k = 0.5000 0.1036 0.4658 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5800 -7.5792 0.2861 0.3007 1.2315 1.2484 1.9806 1.9843 8.5907 8.5951 9.6425 9.6492 11.1481 11.1568 11.9851 11.9915 k = 0.5000 0.1110 0.4554 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5882 -7.5874 0.2518 0.2650 1.2815 1.2969 2.0194 2.0230 8.6322 8.6369 9.5567 9.5635 11.1959 11.2051 11.9457 11.9522 k = 0.5000 0.1184 0.4449 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5967 -7.5959 0.2175 0.2294 1.3348 1.3489 2.0572 2.0606 8.6759 8.6811 9.4719 9.4790 11.2441 11.2539 11.8855 11.8921 k = 0.5000 0.1258 0.4344 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6053 -7.6045 0.1834 0.1942 1.3911 1.4040 2.0937 2.0970 8.7209 8.7268 9.3891 9.3967 11.2918 11.3025 11.8089 11.8155 k = 0.5000 0.1332 0.4240 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6140 -7.6132 0.1498 0.1596 1.4500 1.4619 2.1288 2.1319 8.7653 8.7720 9.3103 9.3185 11.3376 11.3495 11.7209 11.7280 k = 0.5000 0.1406 0.4135 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6227 -7.6219 0.1170 0.1258 1.5111 1.5220 2.1625 2.1655 8.8048 8.8126 9.2396 9.2488 11.3783 11.3923 11.6280 11.6362 k = 0.5000 0.1480 0.4030 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6923 -7.6314 -7.6307 0.0850 0.0930 1.5740 1.5841 2.1947 2.1975 8.8308 8.8394 9.1862 9.1961 11.4020 11.4195 11.5444 11.5551 k = 0.5000 0.1554 0.3925 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6400 -7.6394 0.0540 0.0614 1.6384 1.6477 2.2252 2.2279 8.8296 8.8376 9.1650 9.1743 11.3693 11.3819 11.5213 11.5262 k = 0.5000 0.1628 0.3821 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6486 -7.6479 0.0243 0.0310 1.7039 1.7125 2.2542 2.2567 8.7941 8.8001 9.1833 9.1904 11.2860 11.2930 11.5453 11.5466 k = 0.5000 0.1702 0.3716 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6922 -37.6922 -7.6569 -7.6563 -0.0042 0.0019 1.7699 1.7779 2.2814 2.2838 8.7337 8.7378 9.2301 9.2352 11.1921 11.1970 11.5732 11.5768 k = 0.5000 0.1776 0.3611 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6922 -37.6922 -7.6650 -7.6644 -0.0313 -0.0258 1.8362 1.8435 2.3070 2.3092 8.6606 8.6634 9.2929 9.2966 11.0986 11.1025 11.5991 11.6038 k = 0.5000 0.1850 0.3507 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6930 -37.6922 -37.6922 -7.6728 -7.6723 -0.0570 -0.0520 1.9021 1.9089 2.3309 2.3329 8.5817 8.5837 9.3652 9.3680 11.0088 11.0121 11.6198 11.6250 k = 0.5000 0.1925 0.3402 ( 2398 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6803 -7.6798 -0.0811 -0.0766 1.9672 1.9734 2.3531 2.3550 8.5007 8.5023 9.4437 9.4458 10.9239 10.9268 11.6339 11.6392 k = 0.5000 0.1999 0.3297 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6874 -7.6869 -0.1037 -0.0996 2.0309 2.0367 2.3736 2.3753 8.4196 8.4210 9.5266 9.5283 10.8448 10.8473 11.6401 11.6455 k = 0.5000 0.2073 0.3193 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6941 -7.6937 -0.1246 -0.1210 2.0927 2.0980 2.3925 2.3941 8.3400 8.3413 9.6127 9.6142 10.7717 10.7739 11.6380 11.6433 k = 0.5000 0.2147 0.3088 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6921 -7.7004 -7.7000 -0.1439 -0.1406 2.1519 2.1568 2.4098 2.4112 8.2630 8.2642 9.7013 9.7025 10.7051 10.7070 11.6271 11.6322 k = 0.5000 0.2221 0.2983 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6920 -7.7062 -7.7058 -0.1614 -0.1585 2.2080 2.2124 2.4255 2.4268 8.1897 8.1908 9.7914 9.7924 10.6450 10.6467 11.6075 11.6123 k = 0.5000 0.2295 0.2879 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7114 -7.7111 -0.1771 -0.1746 2.2601 2.2641 2.4397 2.4409 8.1209 8.1220 9.8820 9.8829 10.5914 10.5929 11.5796 11.5841 k = 0.5000 0.2369 0.2774 ( 2412 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9805 -37.6932 -37.6931 -37.6921 -37.6920 -7.7161 -7.7158 -0.1910 -0.1888 2.3077 2.3112 2.4527 2.4537 8.0577 8.0587 9.9720 9.9728 10.5444 10.5457 11.5442 11.5483 k = 0.5000 0.2443 0.2669 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9805 -37.6932 -37.6931 -37.6920 -37.6920 -7.7202 -7.7200 -0.2031 -0.2013 2.3498 2.3529 2.4645 2.4653 8.0009 8.0018 10.0601 10.0608 10.5039 10.5049 11.5028 11.5064 k = 0.5000 0.2517 0.2565 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7237 -7.7235 -0.2134 -0.2119 2.3857 2.3883 2.4754 2.4761 7.9513 7.9521 10.1443 10.1450 10.4698 10.4707 11.4574 11.4605 k = 0.5000 0.2591 0.2460 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7266 -7.7265 -0.2218 -0.2206 2.4145 2.4166 2.4859 2.4864 7.9096 7.9103 10.2223 10.2228 10.4420 10.4427 11.4106 11.4132 k = 0.5000 0.2665 0.2355 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7289 -7.7288 -0.2283 -0.2274 2.4357 2.4372 2.4959 2.4962 7.8765 7.8770 10.2905 10.2910 10.4206 10.4211 11.3662 11.3683 k = 0.5000 0.2739 0.2251 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7305 -7.7304 -0.2329 -0.2323 2.4495 2.4504 2.5048 2.5049 7.8525 7.8529 10.3449 10.3452 10.4054 10.4058 11.3288 11.3302 k = 0.5000 0.2813 0.2146 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7315 -7.7315 -0.2356 -0.2353 2.4570 2.4575 2.5111 2.5111 7.8380 7.8382 10.3800 10.3801 10.3969 10.3970 11.3035 11.3042 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7318 -7.7318 -0.2364 -0.2364 2.4595 2.4595 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7318 -7.7318 -0.2364 -0.2364 2.4595 2.4595 2.5133 2.5133 7.8332 7.8332 10.3898 10.3898 10.3966 10.3966 11.2947 11.2947 k = 0.4963 0.2866 0.2161 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9804 -37.9804 -37.6931 -37.6931 -37.6919 -37.6919 -7.7315 -7.7315 -0.2357 -0.2354 2.4571 2.4575 2.5111 2.5111 7.8379 7.8381 10.3802 10.3803 10.3969 10.3969 11.3033 11.3041 k = 0.4926 0.2844 0.2281 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6931 -37.6931 -37.6920 -37.6920 -7.7306 -7.7305 -0.2330 -0.2324 2.4496 2.4505 2.5049 2.5050 7.8523 7.8526 10.3456 10.3457 10.4054 10.4054 11.3284 11.3298 k = 0.4890 0.2823 0.2401 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7290 -7.7288 -0.2284 -0.2275 2.4360 2.4375 2.4962 2.4964 7.8760 7.8765 10.2921 10.2922 10.4204 10.4204 11.3654 11.3674 k = 0.4853 0.2802 0.2522 ( 2403 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7267 -7.7265 -0.2220 -0.2208 2.4151 2.4171 2.4863 2.4867 7.9086 7.9093 10.2249 10.2249 10.4414 10.4414 11.4094 11.4120 k = 0.4816 0.2781 0.2642 ( 2405 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7238 -7.7236 -0.2137 -0.2122 2.3865 2.3890 2.4762 2.4767 7.9497 7.9505 10.1482 10.1483 10.4683 10.4683 11.4559 11.4591 k = 0.4779 0.2759 0.2762 ( 2407 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7204 -7.7201 -0.2036 -0.2017 2.3507 2.3537 2.4658 2.4663 7.9984 7.9993 10.0657 10.0660 10.5011 10.5011 11.5014 11.5050 k = 0.4743 0.2738 0.2882 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9805 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7163 -7.7160 -0.1916 -0.1895 2.3085 2.3119 2.4549 2.4554 8.0539 8.0549 9.9801 9.9806 10.5396 10.5396 11.5430 11.5471 k = 0.4706 0.2717 0.3002 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6920 -37.6920 -7.7117 -7.7113 -0.1779 -0.1754 2.2607 2.2645 2.4432 2.4436 8.1152 8.1162 9.8937 9.8945 10.5838 10.5838 11.5790 11.5834 k = 0.4669 0.2696 0.3122 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6921 -7.7065 -7.7061 -0.1624 -0.1595 2.2079 2.2121 2.4307 2.4311 8.1806 8.1817 9.8085 9.8095 10.6336 10.6336 11.6079 11.6128 k = 0.4632 0.2674 0.3242 ( 2404 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6931 -37.6921 -37.6921 -7.7008 -7.7004 -0.1451 -0.1418 2.1509 2.1554 2.4172 2.4176 8.2486 8.2497 9.7266 9.7279 10.6888 10.6888 11.6290 11.6343 k = 0.4596 0.2653 0.3362 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9805 -37.6932 -37.6931 -37.6921 -37.6921 -7.6946 -7.6942 -0.1261 -0.1225 2.0902 2.0952 2.4029 2.4032 8.3169 8.3178 9.6502 9.6519 10.7492 10.7492 11.6420 11.6475 k = 0.4559 0.2632 0.3482 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6880 -7.6875 -0.1055 -0.1014 2.0264 2.0318 2.3877 2.3881 8.3824 8.3832 9.5822 9.5843 10.8147 10.8148 11.6469 11.6527 k = 0.4522 0.2611 0.3602 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6921 -37.6921 -7.6810 -7.6804 -0.0832 -0.0787 1.9602 1.9661 2.3718 2.3721 8.4413 8.4418 9.5260 9.5287 10.8852 10.8852 11.6442 11.6501 k = 0.4485 0.2590 0.3722 ( 2400 PWs) bands (ev): -71.0372 -71.0372 -37.9806 -37.9804 -37.6932 -37.6930 -37.6922 -37.6921 -7.6736 -7.6730 -0.0594 -0.0545 1.8920 1.8984 2.3552 2.3555 8.4888 8.4890 9.4860 9.4893 10.9604 10.9605 11.6346 11.6407 k = 0.4449 0.2568 0.3842 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9804 -37.6932 -37.6930 -37.6922 -37.6922 -7.6659 -7.6653 -0.0341 -0.0287 1.8224 1.8293 2.3381 2.3384 8.5198 8.5200 9.4664 9.4704 11.0402 11.0403 11.6192 11.6253 k = 0.4412 0.2547 0.3962 ( 2401 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6922 -37.6922 -7.6579 -7.6573 -0.0075 -0.0014 1.7518 1.7593 2.3204 2.3207 8.5307 8.5312 9.4701 9.4748 11.1243 11.1243 11.5992 11.6053 k = 0.4375 0.2526 0.4082 ( 2407 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6497 -7.6490 0.0205 0.0272 1.6808 1.6889 2.3023 2.3025 8.5210 8.5218 9.4967 9.5020 11.2124 11.2124 11.5763 11.5823 k = 0.4338 0.2505 0.4203 ( 2396 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6413 -7.6406 0.0497 0.0570 1.6098 1.6185 2.2839 2.2842 8.4934 8.4944 9.5424 9.5482 11.3043 11.3043 11.5523 11.5581 k = 0.4301 0.2483 0.4323 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6930 -37.6923 -37.6922 -7.6328 -7.6321 0.0800 0.0880 1.5393 1.5487 2.2653 2.2655 8.4522 8.4532 9.6013 9.6076 11.3995 11.3996 11.5292 11.5347 k = 0.4265 0.2462 0.4443 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6929 -37.6923 -37.6923 -7.6243 -7.6236 0.1111 0.1200 1.4697 1.4799 2.2465 2.2468 8.4015 8.4026 9.6673 9.6741 11.4955 11.4968 11.5117 11.5156 k = 0.4228 0.2441 0.4563 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9807 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6158 -7.6150 0.1429 0.1527 1.4015 1.4126 2.2278 2.2280 8.3448 8.3459 9.7348 9.7421 11.4941 11.4990 11.5999 11.6000 k = 0.4191 0.2420 0.4683 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.6073 -7.6066 0.1752 0.1860 1.3352 1.3473 2.2090 2.2093 8.2847 8.2858 9.7987 9.8065 11.4884 11.4928 11.7033 11.7034 k = 0.4154 0.2399 0.4803 ( 2397 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6924 -37.6923 -7.5990 -7.5982 0.2075 0.2195 1.2713 1.2845 2.1905 2.1907 8.2230 8.2241 9.8549 9.8632 11.4937 11.4976 11.8087 11.8087 k = 0.4118 0.2377 0.4923 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5909 -7.5901 0.2396 0.2529 1.2104 1.2249 2.1722 2.1724 8.1609 8.1620 9.8997 9.9085 11.5124 11.5159 11.9153 11.9153 k = 0.4081 0.2356 0.5043 ( 2399 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5831 -7.5823 0.2707 0.2855 1.1533 1.1693 2.1542 2.1544 8.0994 8.1004 9.9308 9.9400 11.5460 11.5491 12.0224 12.0224 k = 0.4044 0.2335 0.5163 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5756 -7.5748 0.3003 0.3168 1.1008 1.1184 2.1366 2.1368 8.0390 8.0400 9.9470 9.9565 11.5947 11.5976 12.1294 12.1294 k = 0.4007 0.2314 0.5283 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5685 -7.5677 0.3275 0.3457 1.0540 1.0733 2.1195 2.1197 7.9803 7.9813 9.9486 9.9582 11.6575 11.6602 12.2353 12.2353 k = 0.3971 0.2292 0.5403 ( 2387 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5619 -7.5610 0.3511 0.3711 1.0142 1.0353 2.1029 2.1032 7.9235 7.9245 9.9367 9.9465 11.7320 11.7347 12.3390 12.3390 k = 0.3934 0.2271 0.5523 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9805 -37.6933 -37.6929 -37.6925 -37.6924 -7.5558 -7.5550 0.3700 0.3916 0.9829 1.0056 2.0869 2.0872 7.8690 7.8700 9.9134 9.9231 11.8149 11.8176 12.4395 12.4395 k = 0.3897 0.2250 0.5643 ( 2389 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5503 -7.5495 0.3829 0.4057 0.9616 0.9855 2.0717 2.0719 7.8170 7.8181 9.8806 9.8903 11.9025 11.9054 12.5356 12.5356 k = 0.3860 0.2229 0.5764 ( 2391 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6926 -37.6924 -7.5456 -7.5447 0.3892 0.4125 0.9515 0.9759 2.0571 2.0574 7.7677 7.7687 9.8405 9.8500 11.9908 11.9938 12.6260 12.6260 k = 0.3824 0.2208 0.5884 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6929 -37.6926 -37.6924 -7.5415 -7.5407 0.3886 0.4116 0.9528 0.9770 2.0434 2.0436 7.7212 7.7222 9.7948 9.8042 12.0753 12.0786 12.7094 12.7094 k = 0.3787 0.2186 0.6004 ( 2394 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6926 -37.6924 -7.5382 -7.5374 0.3818 0.4039 0.9650 0.9881 2.0305 2.0307 7.6775 7.6785 9.7452 9.7544 12.1519 12.1553 12.7849 12.7849 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9806 -37.6933 -37.6929 -37.6925 -37.6924 -7.5358 -7.5350 0.3702 0.3908 0.9863 1.0080 2.0185 2.0187 7.6368 7.6379 9.6928 9.7018 12.2167 12.2200 12.8517 12.8517 k = 0.6188-0.0830 0.4082 ( 2390 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6930 -37.6925 -37.6925 -7.5327 -7.5319 0.3467 0.3648 1.0315 1.0506 1.9992 1.9995 7.5707 7.5718 9.5998 9.6084 12.3152 12.3185 12.9588 12.9588 k = 0.6125-0.0938 0.4082 ( 2390 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6933 -37.6930 -37.6925 -37.6925 -7.5301 -7.5293 0.3224 0.3382 1.0802 1.0971 1.9806 1.9809 7.5055 7.5066 9.5032 9.5115 12.4144 12.4177 13.0686 13.0687 k = 0.6062-0.1046 0.4082 ( 2392 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6930 -37.6925 -37.6925 -7.5280 -7.5272 0.2979 0.3119 1.1316 1.1466 1.9628 1.9631 7.4411 7.4422 9.4049 9.4127 12.5140 12.5174 13.1811 13.1811 k = 0.6000-0.1155 0.4082 ( 2406 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6931 -37.6926 -37.6925 -7.5262 -7.5255 0.2738 0.2860 1.1850 1.1983 1.9458 1.9461 7.3776 7.3787 9.3063 9.3137 12.6137 12.6171 13.2959 13.2960 k = 0.5938-0.1263 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9806 -37.6934 -37.6931 -37.6925 -37.6925 -7.5248 -7.5241 0.2502 0.2610 1.2396 1.2515 1.9296 1.9299 7.3150 7.3161 9.2091 9.2160 12.7132 12.7166 13.4130 13.4130 k = 0.5875-0.1371 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6931 -37.6925 -37.6925 -7.5238 -7.5231 0.2275 0.2370 1.2948 1.3055 1.9143 1.9147 7.2535 7.2546 9.1143 9.1207 12.8121 12.8156 13.5320 13.5320 k = 0.5813-0.1479 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6931 -37.6925 -37.6925 -7.5230 -7.5224 0.2059 0.2143 1.3501 1.3596 1.8999 1.9003 7.1932 7.1942 9.0232 9.0291 12.9100 12.9134 13.6526 13.6527 k = 0.5750-0.1588 0.4082 ( 2408 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5224 -7.5218 0.1854 0.1929 1.4049 1.4134 1.8865 1.8869 7.1343 7.1352 8.9366 8.9421 13.0063 13.0098 13.7745 13.7746 k = 0.5687-0.1696 0.4082 ( 2408 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5221 -7.5215 0.1664 0.1729 1.4584 1.4660 1.8741 1.8746 7.0771 7.0780 8.8553 8.8604 13.1005 13.1040 13.8973 13.8974 k = 0.5625-0.1804 0.4082 ( 2412 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5219 -7.5214 0.1487 0.1545 1.5102 1.5170 1.8627 1.8632 7.0220 7.0229 8.7800 8.7846 13.1920 13.1955 14.0205 14.0206 k = 0.5563-0.1912 0.4082 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6932 -37.6925 -37.6925 -7.5218 -7.5213 0.1326 0.1376 1.5595 1.5656 1.8524 1.8530 6.9695 6.9703 8.7112 8.7153 13.2799 13.2834 14.1432 14.1433 k = 0.5500-0.2021 0.4082 ( 2412 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6933 -37.6925 -37.6925 -7.5218 -7.5214 0.1181 0.1224 1.6057 1.6111 1.8433 1.8439 6.9202 6.9209 8.6492 8.6529 13.3634 13.3668 14.2646 14.2648 k = 0.5437-0.2129 0.4082 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9809 -37.9807 -37.6934 -37.6933 -37.6925 -37.6925 -7.5219 -7.5215 0.1052 0.1089 1.6481 1.6530 1.8354 1.8361 6.8746 6.8752 8.5943 8.5975 13.4416 13.4448 14.3836 14.3837 k = 0.5375-0.2237 0.4082 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9807 -37.6934 -37.6933 -37.6925 -37.6925 -7.5220 -7.5217 0.0939 0.0970 1.6861 1.6904 1.8288 1.8296 6.8333 6.8338 8.5466 8.5493 13.5132 13.5162 14.4983 14.4985 k = 0.5312-0.2345 0.4082 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5221 -7.5219 0.0844 0.0869 1.7188 1.7226 1.8237 1.8246 6.7971 6.7975 8.5063 8.5085 13.5771 13.5798 14.6066 14.6068 k = 0.5250-0.2454 0.4082 ( 2410 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5223 -7.5221 0.0766 0.0786 1.7454 1.7486 1.8206 1.8215 6.7664 6.7668 8.4733 8.4751 13.6319 13.6342 14.7053 14.7055 k = 0.5188-0.2562 0.4082 ( 2418 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6933 -37.6925 -37.6925 -7.5224 -7.5222 0.0706 0.0721 1.7650 1.7676 1.8200 1.8208 6.7419 6.7422 8.4478 8.4491 13.6764 13.6782 14.7902 14.7904 k = 0.5125-0.2670 0.4082 ( 2418 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6925 -37.6925 -7.5225 -7.5224 0.0663 0.0673 1.7771 1.7789 1.8220 1.8226 6.7241 6.7243 8.4296 8.4305 13.7093 13.7106 14.8560 14.8560 k = 0.5062-0.2778 0.4082 ( 2418 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6934 -37.6934 -37.6925 -37.6925 -7.5225 -7.5225 0.0639 0.0644 1.7830 1.7838 1.8250 1.8253 6.7133 6.7134 8.4188 8.4192 13.7297 13.7303 14.8955 14.8957 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -71.0372 -71.0372 -37.9808 -37.9808 -37.6933 -37.6933 -37.6924 -37.6924 -7.5225 -7.5225 0.0632 0.0632 1.7849 1.7849 1.8265 1.8265 6.7097 6.7097 8.4153 8.4153 13.7367 13.7367 14.9074 14.9074 Writing output data file MgS.save init_run : 2.74s CPU 13.29s WALL ( 1 calls) electrons : 154.86s CPU 162.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.29s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 154.82s CPU 161.72s WALL ( 1 calls) v_of_rho : 0.06s CPU 1.02s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.04s CPU 0.61s WALL ( 1 calls) newd : 0.20s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.09s WALL ( 368 calls) cegterg : 105.54s CPU 106.22s WALL ( 505 calls) Called by sum_band: Called by *egterg: h_psi : 59.48s CPU 63.07s WALL ( 8965 calls) s_psi : 2.69s CPU 3.30s WALL ( 8965 calls) g_psi : 0.08s CPU 0.16s WALL ( 8092 calls) cdiaghg : 28.42s CPU 27.35s WALL ( 8460 calls) cegterg:over : 9.45s CPU 7.78s WALL ( 8092 calls) cegterg:upda : 0.53s CPU 1.58s WALL ( 8092 calls) cegterg:last : 0.69s CPU 1.21s WALL ( 1610 calls) Called by h_psi: h_psi:vloc : 52.35s CPU 55.93s WALL ( 8965 calls) h_psi:vnl : 7.10s CPU 7.02s WALL ( 8965 calls) add_vuspsi : 0.86s CPU 2.28s WALL ( 8965 calls) General routines calbec : 6.22s CPU 4.64s WALL ( 8965 calls) fft : 0.24s CPU 1.11s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 50.02s CPU 53.11s WALL ( 460024 calls) interpolate : 0.04s CPU 0.09s WALL ( 4 calls) davcio : 0.04s CPU 4.80s WALL ( 736 calls) Parallel routines fft_scatter : 33.67s CPU 35.48s WALL ( 460047 calls) PWSCF : 3m13.60s CPU 5m16.48s WALL This run was terminated on: 22:17:41 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=