Program PWSCF v.5.1.1 starts on 27Aug2015 at 9:11:44 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: ./BeTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 22 6 1940 481 75 Max 57 23 7 1945 497 80 Sum 2713 1069 313 93225 23409 3695 bravais-lattice index = 14 lattice parameter (alat) = 7.4308 a.u. unit-cell volume = 290.1317 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.430820 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Te 6.00 127.60000 Te( 1.00) Be 4.00 9.01220 Be( 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= 375 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 -0.0050645 0.0071623), wk = 0.0026667 k( 3) = ( 0.0175439 -0.0101290 0.0143245), wk = 0.0026667 k( 4) = ( 0.0263158 -0.0151934 0.0214868), wk = 0.0026667 k( 5) = ( 0.0350877 -0.0202579 0.0286490), wk = 0.0026667 k( 6) = ( 0.0438597 -0.0253224 0.0358113), wk = 0.0026667 k( 7) = ( 0.0526316 -0.0303869 0.0429735), wk = 0.0026667 k( 8) = ( 0.0614035 -0.0354513 0.0501358), wk = 0.0026667 k( 9) = ( 0.0701754 -0.0405158 0.0572980), wk = 0.0026667 k( 10) = ( 0.0789474 -0.0455803 0.0644603), wk = 0.0026667 k( 11) = ( 0.0877193 -0.0506448 0.0716225), wk = 0.0026667 k( 12) = ( 0.0964912 -0.0557092 0.0787848), wk = 0.0026667 k( 13) = ( 0.1052632 -0.0607737 0.0859470), wk = 0.0026667 k( 14) = ( 0.1140351 -0.0658382 0.0931093), wk = 0.0026667 k( 15) = ( 0.1228070 -0.0709027 0.1002715), wk = 0.0026667 k( 16) = ( 0.1315790 -0.0759671 0.1074338), wk = 0.0026667 k( 17) = ( 0.1403509 -0.0810316 0.1145960), wk = 0.0026667 k( 18) = ( 0.1491228 -0.0860961 0.1217583), wk = 0.0026667 k( 19) = ( 0.1578947 -0.0911606 0.1289205), wk = 0.0026667 k( 20) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0026667 k( 21) = ( 0.1754386 -0.1012895 0.1432450), wk = 0.0026667 k( 22) = ( 0.1842105 -0.1063540 0.1504073), wk = 0.0026667 k( 23) = ( 0.1929825 -0.1114185 0.1575695), wk = 0.0026667 k( 24) = ( 0.2017544 -0.1164830 0.1647318), wk = 0.0026667 k( 25) = ( 0.2105263 -0.1215474 0.1718940), wk = 0.0026667 k( 26) = ( 0.2192983 -0.1266119 0.1790563), wk = 0.0026667 k( 27) = ( 0.2280702 -0.1316764 0.1862185), wk = 0.0026667 k( 28) = ( 0.2368421 -0.1367409 0.1933808), wk = 0.0026667 k( 29) = ( 0.2456140 -0.1418053 0.2005430), wk = 0.0026667 k( 30) = ( 0.2543860 -0.1468698 0.2077053), wk = 0.0026667 k( 31) = ( 0.2631579 -0.1519343 0.2148675), wk = 0.0026667 k( 32) = ( 0.2719298 -0.1569988 0.2220298), wk = 0.0026667 k( 33) = ( 0.2807018 -0.1620632 0.2291920), wk = 0.0026667 k( 34) = ( 0.2894737 -0.1671277 0.2363543), wk = 0.0026667 k( 35) = ( 0.2982456 -0.1721922 0.2435165), wk = 0.0026667 k( 36) = ( 0.3070175 -0.1772567 0.2506788), wk = 0.0026667 k( 37) = ( 0.3157895 -0.1823211 0.2578410), wk = 0.0026667 k( 38) = ( 0.3245614 -0.1873856 0.2650033), wk = 0.0026667 k( 39) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0026667 k( 40) = ( 0.3421053 -0.1975146 0.2793278), wk = 0.0026667 k( 41) = ( 0.3508772 -0.2025790 0.2864900), wk = 0.0026667 k( 42) = ( 0.3596491 -0.2076435 0.2936523), wk = 0.0026667 k( 43) = ( 0.3684211 -0.2127080 0.3008145), wk = 0.0026667 k( 44) = ( 0.3771930 -0.2177725 0.3079768), wk = 0.0026667 k( 45) = ( 0.3859649 -0.2228369 0.3151390), wk = 0.0026667 k( 46) = ( 0.3947368 -0.2279014 0.3223013), wk = 0.0026667 k( 47) = ( 0.4035088 -0.2329659 0.3294635), wk = 0.0026667 k( 48) = ( 0.4122807 -0.2380304 0.3366258), wk = 0.0026667 k( 49) = ( 0.4210526 -0.2430948 0.3437880), wk = 0.0026667 k( 50) = ( 0.4298246 -0.2481593 0.3509503), wk = 0.0026667 k( 51) = ( 0.4385965 -0.2532238 0.3581125), wk = 0.0026667 k( 52) = ( 0.4473684 -0.2582883 0.3652748), wk = 0.0026667 k( 53) = ( 0.4561404 -0.2633528 0.3724370), wk = 0.0026667 k( 54) = ( 0.4649123 -0.2684172 0.3795993), wk = 0.0026667 k( 55) = ( 0.4736842 -0.2734817 0.3867615), wk = 0.0026667 k( 56) = ( 0.4824561 -0.2785462 0.3939238), wk = 0.0026667 k( 57) = ( 0.4912281 -0.2836107 0.4010860), wk = 0.0026667 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 60) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026667 k( 61) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026667 k( 62) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026667 k( 63) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026667 k( 64) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026667 k( 65) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026667 k( 66) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026667 k( 67) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026667 k( 68) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026667 k( 69) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026667 k( 70) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026667 k( 71) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026667 k( 72) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026667 k( 73) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026667 k( 74) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026667 k( 75) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026667 k( 76) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026667 k( 77) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026667 k( 78) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026667 k( 79) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026667 k( 80) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026667 k( 81) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026667 k( 82) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026667 k( 83) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026667 k( 84) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026667 k( 85) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026667 k( 86) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026667 k( 87) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026667 k( 88) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 90) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026667 k( 91) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026667 k( 92) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026667 k( 93) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026667 k( 94) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026667 k( 95) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026667 k( 96) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026667 k( 97) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026667 k( 98) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026667 k( 99) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026667 k( 100) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026667 k( 101) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026667 k( 102) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026667 k( 103) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026667 k( 104) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026667 k( 105) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026667 k( 106) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026667 k( 107) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026667 k( 108) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026667 k( 109) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 110) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 111) = ( 0.3687500 0.2128979 0.6021662), wk = 0.0026667 k( 112) = ( 0.3625000 0.2092895 0.5919600), wk = 0.0026667 k( 113) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0026667 k( 114) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0026667 k( 115) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0026667 k( 116) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0026667 k( 117) = ( 0.3312500 0.1912473 0.5409290), wk = 0.0026667 k( 118) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0026667 k( 119) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0026667 k( 120) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0026667 k( 121) = ( 0.3062500 0.1768135 0.5001042), wk = 0.0026667 k( 122) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0026667 k( 123) = ( 0.2937500 0.1695966 0.4796917), wk = 0.0026667 k( 124) = ( 0.2875000 0.1659882 0.4694855), wk = 0.0026667 k( 125) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0026667 k( 126) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0026667 k( 127) = ( 0.2687500 0.1551629 0.4388669), wk = 0.0026667 k( 128) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0026667 k( 129) = ( 0.2562500 0.1479460 0.4184545), wk = 0.0026667 k( 130) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0026667 k( 131) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0026667 k( 132) = ( 0.2375000 0.1371207 0.3878359), wk = 0.0026667 k( 133) = ( 0.2312500 0.1335122 0.3776297), wk = 0.0026667 k( 134) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0026667 k( 135) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0026667 k( 136) = ( 0.2125000 0.1226869 0.3470110), wk = 0.0026667 k( 137) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0026667 k( 138) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0026667 k( 139) = ( 0.1937500 0.1118616 0.3163924), wk = 0.0026667 k( 140) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0026667 k( 141) = ( 0.1812500 0.1046447 0.2959800), wk = 0.0026667 k( 142) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0026667 k( 143) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0026667 k( 144) = ( 0.1625000 0.0938194 0.2653614), wk = 0.0026667 k( 145) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0026667 k( 146) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0026667 k( 147) = ( 0.1437500 0.0829941 0.2347428), wk = 0.0026667 k( 148) = ( 0.1375000 0.0793857 0.2245366), wk = 0.0026667 k( 149) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0026667 k( 150) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0026667 k( 151) = ( 0.1187500 0.0685603 0.1939179), wk = 0.0026667 k( 152) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0026667 k( 153) = ( 0.1062500 0.0613435 0.1735055), wk = 0.0026667 k( 154) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0026667 k( 155) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0026667 k( 156) = ( 0.0875000 0.0505181 0.1428869), wk = 0.0026667 k( 157) = ( 0.0812500 0.0469097 0.1326807), wk = 0.0026667 k( 158) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0026667 k( 159) = ( 0.0687500 0.0396928 0.1122683), wk = 0.0026667 k( 160) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0026667 k( 161) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0026667 k( 162) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0026667 k( 163) = ( 0.0437500 0.0252591 0.0714435), wk = 0.0026667 k( 164) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0026667 k( 165) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0026667 k( 166) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0026667 k( 167) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0026667 k( 168) = ( 0.0125000 0.0072169 0.0204124), wk = 0.0026667 k( 169) = ( 0.0062500 0.0036084 0.0102062), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026667 k( 173) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026667 k( 174) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026667 k( 175) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026667 k( 176) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026667 k( 177) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026667 k( 178) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026667 k( 179) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026667 k( 180) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026667 k( 181) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026667 k( 182) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026667 k( 183) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026667 k( 184) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026667 k( 185) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026667 k( 186) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026667 k( 187) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026667 k( 188) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026667 k( 189) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026667 k( 190) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026667 k( 191) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026667 k( 192) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026667 k( 193) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026667 k( 194) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026667 k( 195) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026667 k( 196) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026667 k( 197) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026667 k( 198) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026667 k( 199) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026667 k( 200) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026667 k( 201) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026667 k( 202) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026667 k( 203) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026667 k( 204) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026667 k( 205) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026667 k( 206) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026667 k( 207) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026667 k( 208) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026667 k( 209) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026667 k( 210) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026667 k( 211) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026667 k( 212) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026667 k( 213) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026667 k( 214) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026667 k( 215) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026667 k( 216) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026667 k( 217) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026667 k( 218) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026667 k( 219) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026667 k( 220) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 221) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 222) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026667 k( 223) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026667 k( 224) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026667 k( 225) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026667 k( 226) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026667 k( 227) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026667 k( 228) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026667 k( 229) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026667 k( 230) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026667 k( 231) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026667 k( 232) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026667 k( 233) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026667 k( 234) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026667 k( 235) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026667 k( 236) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026667 k( 237) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026667 k( 238) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026667 k( 239) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026667 k( 240) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026667 k( 241) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026667 k( 242) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026667 k( 243) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026667 k( 244) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026667 k( 245) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026667 k( 246) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026667 k( 247) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026667 k( 248) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026667 k( 249) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0026667 k( 250) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026667 k( 251) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026667 k( 252) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026667 k( 253) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026667 k( 254) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026667 k( 255) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026667 k( 256) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 257) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 258) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026667 k( 259) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026667 k( 260) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026667 k( 261) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026667 k( 262) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026667 k( 263) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026667 k( 264) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026667 k( 265) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026667 k( 266) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026667 k( 267) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026667 k( 268) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026667 k( 269) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026667 k( 270) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026667 k( 271) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026667 k( 272) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026667 k( 273) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026667 k( 274) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026667 k( 275) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026667 k( 276) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026667 k( 277) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 278) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 279) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026667 k( 280) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026667 k( 281) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026667 k( 282) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026667 k( 283) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026667 k( 284) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026667 k( 285) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026667 k( 286) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026667 k( 287) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026667 k( 288) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026667 k( 289) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026667 k( 290) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026667 k( 291) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026667 k( 292) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026667 k( 293) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026667 k( 294) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026667 k( 295) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026667 k( 296) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026667 k( 297) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026667 k( 298) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026667 k( 299) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026667 k( 300) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026667 k( 301) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026667 k( 302) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026667 k( 303) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026667 k( 304) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026667 k( 305) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026667 k( 306) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026667 k( 307) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026667 k( 308) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026667 k( 309) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026667 k( 310) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026667 k( 311) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026667 k( 312) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026667 k( 313) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026667 k( 314) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026667 k( 315) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026667 k( 316) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026667 k( 317) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026667 k( 318) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 319) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 320) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026667 k( 321) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026667 k( 322) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026667 k( 323) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026667 k( 324) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026667 k( 325) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026667 k( 326) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026667 k( 327) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026667 k( 328) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026667 k( 329) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026667 k( 330) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026667 k( 331) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026667 k( 332) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026667 k( 333) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026667 k( 334) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026667 k( 335) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026667 k( 336) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026667 k( 337) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026667 k( 338) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026667 k( 339) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026667 k( 340) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026667 k( 341) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026667 k( 342) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026667 k( 343) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026667 k( 344) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026667 k( 345) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026667 k( 346) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026667 k( 347) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026667 k( 348) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026667 k( 349) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026667 k( 350) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026667 k( 351) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026667 k( 352) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026667 k( 353) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026667 k( 354) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 355) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 356) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026667 k( 357) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026667 k( 358) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026667 k( 359) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026667 k( 360) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026667 k( 361) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026667 k( 362) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026667 k( 363) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026667 k( 364) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026667 k( 365) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026667 k( 366) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026667 k( 367) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026667 k( 368) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026667 k( 369) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026667 k( 370) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026667 k( 371) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026667 k( 372) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026667 k( 373) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026667 k( 374) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026667 k( 375) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 0.0000000 0.0087719), wk = 0.0026667 k( 3) = ( 0.0175439 0.0000000 0.0175439), wk = 0.0026667 k( 4) = ( 0.0263158 0.0000000 0.0263158), wk = 0.0026667 k( 5) = ( 0.0350877 0.0000000 0.0350877), wk = 0.0026667 k( 6) = ( 0.0438597 -0.0000000 0.0438597), wk = 0.0026667 k( 7) = ( 0.0526316 0.0000000 0.0526316), wk = 0.0026667 k( 8) = ( 0.0614035 0.0000000 0.0614035), wk = 0.0026667 k( 9) = ( 0.0701754 0.0000000 0.0701754), wk = 0.0026667 k( 10) = ( 0.0789474 -0.0000000 0.0789474), wk = 0.0026667 k( 11) = ( 0.0877193 -0.0000000 0.0877193), wk = 0.0026667 k( 12) = ( 0.0964912 0.0000000 0.0964912), wk = 0.0026667 k( 13) = ( 0.1052632 0.0000000 0.1052632), wk = 0.0026667 k( 14) = ( 0.1140351 -0.0000000 0.1140351), wk = 0.0026667 k( 15) = ( 0.1228070 0.0000000 0.1228070), wk = 0.0026667 k( 16) = ( 0.1315790 0.0000000 0.1315789), wk = 0.0026667 k( 17) = ( 0.1403509 0.0000000 0.1403509), wk = 0.0026667 k( 18) = ( 0.1491228 -0.0000000 0.1491228), wk = 0.0026667 k( 19) = ( 0.1578947 -0.0000000 0.1578947), wk = 0.0026667 k( 20) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0026667 k( 21) = ( 0.1754386 -0.0000000 0.1754386), wk = 0.0026667 k( 22) = ( 0.1842105 -0.0000000 0.1842105), wk = 0.0026667 k( 23) = ( 0.1929825 0.0000000 0.1929825), wk = 0.0026667 k( 24) = ( 0.2017544 0.0000000 0.2017544), wk = 0.0026667 k( 25) = ( 0.2105263 0.0000000 0.2105263), wk = 0.0026667 k( 26) = ( 0.2192983 0.0000000 0.2192983), wk = 0.0026667 k( 27) = ( 0.2280702 -0.0000000 0.2280702), wk = 0.0026667 k( 28) = ( 0.2368421 -0.0000000 0.2368421), wk = 0.0026667 k( 29) = ( 0.2456140 0.0000000 0.2456140), wk = 0.0026667 k( 30) = ( 0.2543860 0.0000000 0.2543860), wk = 0.0026667 k( 31) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0026667 k( 32) = ( 0.2719298 0.0000000 0.2719298), wk = 0.0026667 k( 33) = ( 0.2807018 0.0000000 0.2807017), wk = 0.0026667 k( 34) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0026667 k( 35) = ( 0.2982456 0.0000000 0.2982456), wk = 0.0026667 k( 36) = ( 0.3070175 0.0000000 0.3070175), wk = 0.0026667 k( 37) = ( 0.3157895 -0.0000000 0.3157895), wk = 0.0026667 k( 38) = ( 0.3245614 0.0000000 0.3245614), wk = 0.0026667 k( 39) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0026667 k( 40) = ( 0.3421053 -0.0000000 0.3421053), wk = 0.0026667 k( 41) = ( 0.3508772 -0.0000000 0.3508772), wk = 0.0026667 k( 42) = ( 0.3596491 -0.0000000 0.3596491), wk = 0.0026667 k( 43) = ( 0.3684211 -0.0000000 0.3684210), wk = 0.0026667 k( 44) = ( 0.3771930 0.0000000 0.3771930), wk = 0.0026667 k( 45) = ( 0.3859649 0.0000000 0.3859649), wk = 0.0026667 k( 46) = ( 0.3947368 0.0000000 0.3947368), wk = 0.0026667 k( 47) = ( 0.4035088 0.0000000 0.4035088), wk = 0.0026667 k( 48) = ( 0.4122807 0.0000000 0.4122807), wk = 0.0026667 k( 49) = ( 0.4210526 0.0000000 0.4210526), wk = 0.0026667 k( 50) = ( 0.4298246 0.0000000 0.4298246), wk = 0.0026667 k( 51) = ( 0.4385965 0.0000000 0.4385965), wk = 0.0026667 k( 52) = ( 0.4473684 0.0000000 0.4473684), wk = 0.0026667 k( 53) = ( 0.4561404 0.0000000 0.4561404), wk = 0.0026667 k( 54) = ( 0.4649123 0.0000000 0.4649123), wk = 0.0026667 k( 55) = ( 0.4736842 0.0000000 0.4736842), wk = 0.0026667 k( 56) = ( 0.4824561 0.0000000 0.4824561), wk = 0.0026667 k( 57) = ( 0.4912281 0.0000000 0.4912281), wk = 0.0026667 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 60) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026667 k( 61) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026667 k( 62) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026667 k( 63) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026667 k( 64) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0026667 k( 65) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026667 k( 66) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026667 k( 67) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026667 k( 68) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026667 k( 69) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026667 k( 70) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026667 k( 71) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026667 k( 72) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026667 k( 73) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026667 k( 74) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026667 k( 75) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026667 k( 76) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026667 k( 77) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026667 k( 78) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026667 k( 79) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026667 k( 80) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026667 k( 81) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026667 k( 82) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026667 k( 83) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0026667 k( 84) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026667 k( 85) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026667 k( 86) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026667 k( 87) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026667 k( 88) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 90) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026667 k( 91) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026667 k( 92) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026667 k( 93) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026667 k( 94) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026667 k( 95) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026667 k( 96) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026667 k( 97) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026667 k( 98) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026667 k( 99) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026667 k( 100) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026667 k( 101) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026667 k( 102) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026667 k( 103) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026667 k( 104) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026667 k( 105) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026667 k( 106) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026667 k( 107) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026667 k( 108) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026667 k( 109) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 110) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 111) = ( 0.3687500 0.3687500 0.7375000), wk = 0.0026667 k( 112) = ( 0.3625000 0.3625000 0.7250000), wk = 0.0026667 k( 113) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0026667 k( 114) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0026667 k( 115) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0026667 k( 116) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0026667 k( 117) = ( 0.3312500 0.3312500 0.6625000), wk = 0.0026667 k( 118) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0026667 k( 119) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0026667 k( 120) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0026667 k( 121) = ( 0.3062500 0.3062500 0.6125000), wk = 0.0026667 k( 122) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0026667 k( 123) = ( 0.2937500 0.2937500 0.5875000), wk = 0.0026667 k( 124) = ( 0.2875000 0.2875000 0.5750000), wk = 0.0026667 k( 125) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0026667 k( 126) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0026667 k( 127) = ( 0.2687500 0.2687500 0.5375000), wk = 0.0026667 k( 128) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0026667 k( 129) = ( 0.2562500 0.2562500 0.5125000), wk = 0.0026667 k( 130) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026667 k( 131) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0026667 k( 132) = ( 0.2375000 0.2375000 0.4750000), wk = 0.0026667 k( 133) = ( 0.2312500 0.2312500 0.4625000), wk = 0.0026667 k( 134) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0026667 k( 135) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0026667 k( 136) = ( 0.2125000 0.2125000 0.4250000), wk = 0.0026667 k( 137) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0026667 k( 138) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0026667 k( 139) = ( 0.1937500 0.1937500 0.3875000), wk = 0.0026667 k( 140) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0026667 k( 141) = ( 0.1812500 0.1812500 0.3625000), wk = 0.0026667 k( 142) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0026667 k( 143) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0026667 k( 144) = ( 0.1625000 0.1625000 0.3250000), wk = 0.0026667 k( 145) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0026667 k( 146) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0026667 k( 147) = ( 0.1437500 0.1437500 0.2875000), wk = 0.0026667 k( 148) = ( 0.1375000 0.1375000 0.2750000), wk = 0.0026667 k( 149) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0026667 k( 150) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0026667 k( 151) = ( 0.1187500 0.1187500 0.2375000), wk = 0.0026667 k( 152) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0026667 k( 153) = ( 0.1062500 0.1062500 0.2125000), wk = 0.0026667 k( 154) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0026667 k( 155) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0026667 k( 156) = ( 0.0875000 0.0875000 0.1750000), wk = 0.0026667 k( 157) = ( 0.0812500 0.0812500 0.1625000), wk = 0.0026667 k( 158) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0026667 k( 159) = ( 0.0687500 0.0687500 0.1375000), wk = 0.0026667 k( 160) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0026667 k( 161) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0026667 k( 162) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0026667 k( 163) = ( 0.0437500 0.0437500 0.0875000), wk = 0.0026667 k( 164) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0026667 k( 165) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0026667 k( 166) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0026667 k( 167) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0026667 k( 168) = ( 0.0125000 0.0125000 0.0250000), wk = 0.0026667 k( 169) = ( 0.0062500 0.0062500 0.0125000), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026667 k( 173) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026667 k( 174) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026667 k( 175) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026667 k( 176) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026667 k( 177) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026667 k( 178) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026667 k( 179) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026667 k( 180) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026667 k( 181) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026667 k( 182) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026667 k( 183) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026667 k( 184) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026667 k( 185) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026667 k( 186) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026667 k( 187) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026667 k( 188) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026667 k( 189) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026667 k( 190) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026667 k( 191) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026667 k( 192) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026667 k( 193) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026667 k( 194) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026667 k( 195) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026667 k( 196) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026667 k( 197) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026667 k( 198) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026667 k( 199) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026667 k( 200) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026667 k( 201) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0026667 k( 202) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026667 k( 203) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026667 k( 204) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026667 k( 205) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026667 k( 206) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026667 k( 207) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026667 k( 208) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026667 k( 209) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026667 k( 210) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026667 k( 211) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026667 k( 212) = ( 0.4183674 0.4183674 0.4183673), wk = 0.0026667 k( 213) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026667 k( 214) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026667 k( 215) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026667 k( 216) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026667 k( 217) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026667 k( 218) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026667 k( 219) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026667 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 222) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026667 k( 223) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026667 k( 224) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026667 k( 225) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026667 k( 226) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026667 k( 227) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026667 k( 228) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026667 k( 229) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026667 k( 230) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026667 k( 231) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026667 k( 232) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026667 k( 233) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026667 k( 234) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026667 k( 235) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026667 k( 236) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026667 k( 237) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026667 k( 238) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026667 k( 239) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026667 k( 240) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026667 k( 241) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026667 k( 242) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026667 k( 243) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026667 k( 244) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026667 k( 245) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026667 k( 246) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026667 k( 247) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026667 k( 248) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026667 k( 249) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026667 k( 250) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026667 k( 251) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026667 k( 252) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026667 k( 253) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026667 k( 254) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026667 k( 255) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026667 k( 256) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 257) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 258) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026667 k( 259) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026667 k( 260) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026667 k( 261) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026667 k( 262) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026667 k( 263) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026667 k( 264) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026667 k( 265) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026667 k( 266) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026667 k( 267) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026667 k( 268) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026667 k( 269) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026667 k( 270) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026667 k( 271) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026667 k( 272) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026667 k( 273) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026667 k( 274) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026667 k( 275) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026667 k( 276) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026667 k( 277) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 278) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 279) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026667 k( 280) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026667 k( 281) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026667 k( 282) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026667 k( 283) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026667 k( 284) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026667 k( 285) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026667 k( 286) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026667 k( 287) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026667 k( 288) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026667 k( 289) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026667 k( 290) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026667 k( 291) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026667 k( 292) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026667 k( 293) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026667 k( 294) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026667 k( 295) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026667 k( 296) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026667 k( 297) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026667 k( 298) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026667 k( 299) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026667 k( 300) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026667 k( 301) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026667 k( 302) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026667 k( 303) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026667 k( 304) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026667 k( 305) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026667 k( 306) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026667 k( 307) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026667 k( 308) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026667 k( 309) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026667 k( 310) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026667 k( 311) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026667 k( 312) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026667 k( 313) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026667 k( 314) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026667 k( 315) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026667 k( 316) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026667 k( 317) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026667 k( 318) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 319) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 320) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026667 k( 321) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026667 k( 322) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026667 k( 323) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026667 k( 324) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026667 k( 325) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026667 k( 326) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026667 k( 327) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026667 k( 328) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026667 k( 329) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026667 k( 330) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026667 k( 331) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026667 k( 332) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026667 k( 333) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026667 k( 334) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026667 k( 335) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026667 k( 336) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026667 k( 337) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026667 k( 338) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026667 k( 339) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026667 k( 340) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026667 k( 341) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026667 k( 342) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026667 k( 343) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026667 k( 344) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026667 k( 345) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026667 k( 346) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026667 k( 347) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026667 k( 348) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026667 k( 349) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026667 k( 350) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026667 k( 351) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026667 k( 352) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026667 k( 353) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026667 k( 354) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 355) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 356) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026667 k( 357) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026667 k( 358) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026667 k( 359) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026667 k( 360) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026667 k( 361) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026667 k( 362) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026667 k( 363) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026667 k( 364) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026667 k( 365) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026667 k( 366) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026667 k( 367) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026667 k( 368) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026667 k( 369) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026667 k( 370) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026667 k( 371) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026667 k( 372) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026667 k( 373) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026667 k( 374) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026667 k( 375) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 Dense grid: 93225 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 23409 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 124, 18) NL pseudopotentials 0.05 Mb ( 62, 48) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1941) G-vector shells 0.00 Mb ( 561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 124, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.03 Mb ( 48, 2, 18) The potential is recalculated from file : ./BeTe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.9 secs Computing kpt #: 2 total cpu time spent up to now is 41.1 secs Computing kpt #: 3 total cpu time spent up to now is 41.4 secs Computing kpt #: 4 total cpu time spent up to now is 41.6 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 42.1 secs Computing kpt #: 7 total cpu time spent up to now is 42.3 secs Computing kpt #: 8 total cpu time spent up to now is 42.5 secs Computing kpt #: 9 total cpu time spent up to now is 42.7 secs Computing kpt #: 10 total cpu time spent up to now is 43.0 secs Computing kpt #: 11 total cpu time spent up to now is 43.2 secs Computing kpt #: 12 total cpu time spent up to now is 43.4 secs Computing kpt #: 13 total cpu time spent up to now is 43.6 secs Computing kpt #: 14 total cpu time spent up to now is 43.8 secs Computing kpt #: 15 total cpu time spent up to now is 44.1 secs Computing kpt #: 16 total cpu time spent up to now is 44.3 secs Computing kpt #: 17 total cpu time spent up to now is 44.5 secs Computing kpt #: 18 total cpu time spent up to now is 44.7 secs Computing kpt #: 19 total cpu time spent up to now is 45.0 secs Computing kpt #: 20 total cpu time spent up to now is 45.2 secs Computing kpt #: 21 total cpu time spent up to now is 45.4 secs Computing kpt #: 22 total cpu time spent up to now is 45.6 secs Computing kpt #: 23 total cpu time spent up to now is 45.9 secs Computing kpt #: 24 total cpu time spent up to now is 46.1 secs Computing kpt #: 25 total cpu time spent up to now is 46.3 secs Computing kpt #: 26 total cpu time spent up to now is 46.6 secs Computing kpt #: 27 total cpu time spent up to now is 46.8 secs Computing kpt #: 28 total cpu time spent up to now is 47.0 secs Computing kpt #: 29 total cpu time spent up to now is 47.2 secs Computing kpt #: 30 total cpu time spent up to now is 47.5 secs Computing kpt #: 31 total cpu time spent up to now is 47.7 secs Computing kpt #: 32 total cpu time spent up to now is 47.9 secs Computing kpt #: 33 total cpu time spent up to now is 48.1 secs Computing kpt #: 34 total cpu time spent up to now is 48.3 secs Computing kpt #: 35 total cpu time spent up to now is 48.5 secs Computing kpt #: 36 total cpu time spent up to now is 48.8 secs Computing kpt #: 37 total cpu time spent up to now is 49.0 secs Computing kpt #: 38 total cpu time spent up to now is 49.2 secs Computing kpt #: 39 total cpu time spent up to now is 49.4 secs Computing kpt #: 40 total cpu time spent up to now is 49.6 secs Computing kpt #: 41 total cpu time spent up to now is 49.9 secs Computing kpt #: 42 total cpu time spent up to now is 50.1 secs Computing kpt #: 43 total cpu time spent up to now is 50.4 secs Computing kpt #: 44 total cpu time spent up to now is 50.7 secs Computing kpt #: 45 total cpu time spent up to now is 50.9 secs Computing kpt #: 46 total cpu time spent up to now is 51.2 secs Computing kpt #: 47 total cpu time spent up to now is 51.5 secs Computing kpt #: 48 total cpu time spent up to now is 51.8 secs Computing kpt #: 49 total cpu time spent up to now is 52.0 secs Computing kpt #: 50 total cpu time spent up to now is 52.3 secs Computing kpt #: 51 total cpu time spent up to now is 52.6 secs Computing kpt #: 52 total cpu time spent up to now is 52.8 secs Computing kpt #: 53 total cpu time spent up to now is 53.1 secs Computing kpt #: 54 total cpu time spent up to now is 53.4 secs Computing kpt #: 55 total cpu time spent up to now is 53.7 secs Computing kpt #: 56 total cpu time spent up to now is 53.9 secs Computing kpt #: 57 total cpu time spent up to now is 54.1 secs Computing kpt #: 58 total cpu time spent up to now is 54.3 secs Computing kpt #: 59 total cpu time spent up to now is 54.6 secs Computing kpt #: 60 total cpu time spent up to now is 54.8 secs Computing kpt #: 61 total cpu time spent up to now is 55.0 secs Computing kpt #: 62 total cpu time spent up to now is 55.3 secs Computing kpt #: 63 total cpu time spent up to now is 55.5 secs Computing kpt #: 64 total cpu time spent up to now is 55.7 secs Computing kpt #: 65 total cpu time spent up to now is 56.0 secs Computing kpt #: 66 total cpu time spent up to now is 56.2 secs Computing kpt #: 67 total cpu time spent up to now is 56.5 secs Computing kpt #: 68 total cpu time spent up to now is 56.8 secs Computing kpt #: 69 total cpu time spent up to now is 57.1 secs Computing kpt #: 70 total cpu time spent up to now is 57.3 secs Computing kpt #: 71 total cpu time spent up to now is 57.6 secs Computing kpt #: 72 total cpu time spent up to now is 57.8 secs Computing kpt #: 73 total cpu time spent up to now is 58.1 secs Computing kpt #: 74 total cpu time spent up to now is 58.4 secs Computing kpt #: 75 total cpu time spent up to now is 58.6 secs Computing kpt #: 76 total cpu time spent up to now is 58.8 secs Computing kpt #: 77 total cpu time spent up to now is 59.1 secs Computing kpt #: 78 total cpu time spent up to now is 59.3 secs Computing kpt #: 79 total cpu time spent up to now is 59.5 secs Computing kpt #: 80 total cpu time spent up to now is 59.7 secs Computing kpt #: 81 total cpu time spent up to now is 60.0 secs Computing kpt #: 82 total cpu time spent up to now is 60.2 secs Computing kpt #: 83 total cpu time spent up to now is 60.4 secs Computing kpt #: 84 total cpu time spent up to now is 60.6 secs Computing kpt #: 85 total cpu time spent up to now is 60.8 secs Computing kpt #: 86 total cpu time spent up to now is 61.0 secs Computing kpt #: 87 total cpu time spent up to now is 61.2 secs Computing kpt #: 88 total cpu time spent up to now is 61.5 secs Computing kpt #: 89 total cpu time spent up to now is 61.7 secs Computing kpt #: 90 total cpu time spent up to now is 61.9 secs Computing kpt #: 91 total cpu time spent up to now is 62.1 secs Computing kpt #: 92 total cpu time spent up to now is 62.4 secs Computing kpt #: 93 total cpu time spent up to now is 62.6 secs Computing kpt #: 94 total cpu time spent up to now is 62.8 secs Computing kpt #: 95 total cpu time spent up to now is 63.1 secs Computing kpt #: 96 total cpu time spent up to now is 63.3 secs Computing kpt #: 97 total cpu time spent up to now is 63.6 secs Computing kpt #: 98 total cpu time spent up to now is 63.8 secs Computing kpt #: 99 total cpu time spent up to now is 64.1 secs Computing kpt #: 100 total cpu time spent up to now is 64.3 secs Computing kpt #: 101 total cpu time spent up to now is 64.5 secs Computing kpt #: 102 total cpu time spent up to now is 64.8 secs Computing kpt #: 103 total cpu time spent up to now is 65.0 secs Computing kpt #: 104 total cpu time spent up to now is 65.2 secs Computing kpt #: 105 total cpu time spent up to now is 65.5 secs Computing kpt #: 106 total cpu time spent up to now is 65.8 secs Computing kpt #: 107 total cpu time spent up to now is 66.0 secs Computing kpt #: 108 total cpu time spent up to now is 66.4 secs Computing kpt #: 109 total cpu time spent up to now is 66.8 secs Computing kpt #: 110 total cpu time spent up to now is 67.1 secs Computing kpt #: 111 total cpu time spent up to now is 67.5 secs Computing kpt #: 112 total cpu time spent up to now is 67.8 secs Computing kpt #: 113 total cpu time spent up to now is 68.2 secs Computing kpt #: 114 total cpu time spent up to now is 68.7 secs Computing kpt #: 115 total cpu time spent up to now is 69.0 secs Computing kpt #: 116 total cpu time spent up to now is 69.4 secs Computing kpt #: 117 total cpu time spent up to now is 69.7 secs Computing kpt #: 118 total cpu time spent up to now is 70.2 secs Computing kpt #: 119 total cpu time spent up to now is 70.5 secs Computing kpt #: 120 total cpu time spent up to now is 71.0 secs Computing kpt #: 121 total cpu time spent up to now is 71.3 secs Computing kpt #: 122 total cpu time spent up to now is 71.7 secs Computing kpt #: 123 total cpu time spent up to now is 72.0 secs Computing kpt #: 124 total cpu time spent up to now is 72.3 secs Computing kpt #: 125 total cpu time spent up to now is 72.5 secs Computing kpt #: 126 total cpu time spent up to now is 72.9 secs Computing kpt #: 127 total cpu time spent up to now is 73.1 secs Computing kpt #: 128 total cpu time spent up to now is 73.4 secs Computing kpt #: 129 total cpu time spent up to now is 73.6 secs Computing kpt #: 130 total cpu time spent up to now is 73.8 secs Computing kpt #: 131 total cpu time spent up to now is 74.1 secs Computing kpt #: 132 total cpu time spent up to now is 74.3 secs Computing kpt #: 133 total cpu time spent up to now is 74.6 secs Computing kpt #: 134 total cpu time spent up to now is 74.9 secs Computing kpt #: 135 total cpu time spent up to now is 75.2 secs Computing kpt #: 136 total cpu time spent up to now is 75.5 secs Computing kpt #: 137 total cpu time spent up to now is 75.7 secs Computing kpt #: 138 total cpu time spent up to now is 76.0 secs Computing kpt #: 139 total cpu time spent up to now is 76.2 secs Computing kpt #: 140 total cpu time spent up to now is 76.4 secs Computing kpt #: 141 total cpu time spent up to now is 76.7 secs Computing kpt #: 142 total cpu time spent up to now is 76.9 secs Computing kpt #: 143 total cpu time spent up to now is 77.1 secs Computing kpt #: 144 total cpu time spent up to now is 77.3 secs Computing kpt #: 145 total cpu time spent up to now is 77.6 secs Computing kpt #: 146 total cpu time spent up to now is 77.8 secs Computing kpt #: 147 total cpu time spent up to now is 78.0 secs Computing kpt #: 148 total cpu time spent up to now is 78.2 secs Computing kpt #: 149 total cpu time spent up to now is 78.5 secs Computing kpt #: 150 total cpu time spent up to now is 78.7 secs Computing kpt #: 151 total cpu time spent up to now is 78.9 secs Computing kpt #: 152 total cpu time spent up to now is 79.1 secs Computing kpt #: 153 total cpu time spent up to now is 79.3 secs Computing kpt #: 154 total cpu time spent up to now is 79.6 secs Computing kpt #: 155 total cpu time spent up to now is 79.8 secs Computing kpt #: 156 total cpu time spent up to now is 80.0 secs Computing kpt #: 157 total cpu time spent up to now is 80.3 secs Computing kpt #: 158 total cpu time spent up to now is 80.6 secs Computing kpt #: 159 total cpu time spent up to now is 80.8 secs Computing kpt #: 160 total cpu time spent up to now is 81.1 secs Computing kpt #: 161 total cpu time spent up to now is 81.3 secs Computing kpt #: 162 total cpu time spent up to now is 81.6 secs Computing kpt #: 163 total cpu time spent up to now is 81.8 secs Computing kpt #: 164 total cpu time spent up to now is 82.1 secs Computing kpt #: 165 total cpu time spent up to now is 82.3 secs Computing kpt #: 166 total cpu time spent up to now is 82.6 secs Computing kpt #: 167 total cpu time spent up to now is 82.8 secs Computing kpt #: 168 total cpu time spent up to now is 83.0 secs Computing kpt #: 169 total cpu time spent up to now is 83.2 secs Computing kpt #: 170 total cpu time spent up to now is 83.5 secs Computing kpt #: 171 total cpu time spent up to now is 83.7 secs Computing kpt #: 172 total cpu time spent up to now is 83.9 secs Computing kpt #: 173 total cpu time spent up to now is 84.1 secs Computing kpt #: 174 total cpu time spent up to now is 84.3 secs Computing kpt #: 175 total cpu time spent up to now is 84.6 secs Computing kpt #: 176 total cpu time spent up to now is 84.8 secs Computing kpt #: 177 total cpu time spent up to now is 85.0 secs Computing kpt #: 178 total cpu time spent up to now is 85.2 secs Computing kpt #: 179 total cpu time spent up to now is 85.5 secs Computing kpt #: 180 total cpu time spent up to now is 85.7 secs Computing kpt #: 181 total cpu time spent up to now is 85.9 secs Computing kpt #: 182 total cpu time spent up to now is 86.4 secs Computing kpt #: 183 total cpu time spent up to now is 86.8 secs Computing kpt #: 184 total cpu time spent up to now is 87.2 secs Computing kpt #: 185 total cpu time spent up to now is 87.7 secs Computing kpt #: 186 total cpu time spent up to now is 88.1 secs Computing kpt #: 187 total cpu time spent up to now is 88.5 secs Computing kpt #: 188 total cpu time spent up to now is 88.9 secs Computing kpt #: 189 total cpu time spent up to now is 89.4 secs Computing kpt #: 190 total cpu time spent up to now is 89.8 secs Computing kpt #: 191 total cpu time spent up to now is 90.2 secs Computing kpt #: 192 total cpu time spent up to now is 90.7 secs Computing kpt #: 193 total cpu time spent up to now is 91.1 secs Computing kpt #: 194 total cpu time spent up to now is 91.6 secs Computing kpt #: 195 total cpu time spent up to now is 92.0 secs Computing kpt #: 196 total cpu time spent up to now is 92.5 secs Computing kpt #: 197 total cpu time spent up to now is 92.8 secs Computing kpt #: 198 total cpu time spent up to now is 93.1 secs Computing kpt #: 199 total cpu time spent up to now is 93.4 secs Computing kpt #: 200 total cpu time spent up to now is 93.6 secs Computing kpt #: 201 total cpu time spent up to now is 93.9 secs Computing kpt #: 202 total cpu time spent up to now is 94.2 secs Computing kpt #: 203 total cpu time spent up to now is 94.5 secs Computing kpt #: 204 total cpu time spent up to now is 94.8 secs Computing kpt #: 205 total cpu time spent up to now is 95.0 secs Computing kpt #: 206 total cpu time spent up to now is 95.3 secs Computing kpt #: 207 total cpu time spent up to now is 95.6 secs Computing kpt #: 208 total cpu time spent up to now is 95.8 secs Computing kpt #: 209 total cpu time spent up to now is 96.1 secs Computing kpt #: 210 total cpu time spent up to now is 96.4 secs Computing kpt #: 211 total cpu time spent up to now is 96.6 secs Computing kpt #: 212 total cpu time spent up to now is 96.9 secs Computing kpt #: 213 total cpu time spent up to now is 97.1 secs Computing kpt #: 214 total cpu time spent up to now is 97.4 secs Computing kpt #: 215 total cpu time spent up to now is 97.6 secs Computing kpt #: 216 total cpu time spent up to now is 97.8 secs Computing kpt #: 217 total cpu time spent up to now is 98.1 secs Computing kpt #: 218 total cpu time spent up to now is 98.4 secs Computing kpt #: 219 total cpu time spent up to now is 98.7 secs Computing kpt #: 220 total cpu time spent up to now is 99.0 secs Computing kpt #: 221 total cpu time spent up to now is 99.2 secs Computing kpt #: 222 total cpu time spent up to now is 99.4 secs Computing kpt #: 223 total cpu time spent up to now is 99.7 secs Computing kpt #: 224 total cpu time spent up to now is 99.9 secs Computing kpt #: 225 total cpu time spent up to now is 100.2 secs Computing kpt #: 226 total cpu time spent up to now is 100.4 secs Computing kpt #: 227 total cpu time spent up to now is 100.6 secs Computing kpt #: 228 total cpu time spent up to now is 100.9 secs Computing kpt #: 229 total cpu time spent up to now is 101.2 secs Computing kpt #: 230 total cpu time spent up to now is 101.4 secs Computing kpt #: 231 total cpu time spent up to now is 101.7 secs Computing kpt #: 232 total cpu time spent up to now is 101.9 secs Computing kpt #: 233 total cpu time spent up to now is 102.2 secs Computing kpt #: 234 total cpu time spent up to now is 102.4 secs Computing kpt #: 235 total cpu time spent up to now is 102.7 secs Computing kpt #: 236 total cpu time spent up to now is 103.0 secs Computing kpt #: 237 total cpu time spent up to now is 103.2 secs Computing kpt #: 238 total cpu time spent up to now is 103.5 secs Computing kpt #: 239 total cpu time spent up to now is 103.8 secs Computing kpt #: 240 total cpu time spent up to now is 104.1 secs Computing kpt #: 241 total cpu time spent up to now is 104.4 secs Computing kpt #: 242 total cpu time spent up to now is 104.7 secs Computing kpt #: 243 total cpu time spent up to now is 105.0 secs Computing kpt #: 244 total cpu time spent up to now is 105.4 secs Computing kpt #: 245 total cpu time spent up to now is 105.7 secs Computing kpt #: 246 total cpu time spent up to now is 105.9 secs Computing kpt #: 247 total cpu time spent up to now is 106.1 secs Computing kpt #: 248 total cpu time spent up to now is 106.4 secs Computing kpt #: 249 total cpu time spent up to now is 106.7 secs Computing kpt #: 250 total cpu time spent up to now is 106.9 secs Computing kpt #: 251 total cpu time spent up to now is 107.2 secs Computing kpt #: 252 total cpu time spent up to now is 107.5 secs Computing kpt #: 253 total cpu time spent up to now is 107.8 secs Computing kpt #: 254 total cpu time spent up to now is 108.1 secs Computing kpt #: 255 total cpu time spent up to now is 108.4 secs Computing kpt #: 256 total cpu time spent up to now is 108.7 secs Computing kpt #: 257 total cpu time spent up to now is 109.0 secs Computing kpt #: 258 total cpu time spent up to now is 109.2 secs Computing kpt #: 259 total cpu time spent up to now is 109.5 secs Computing kpt #: 260 total cpu time spent up to now is 109.7 secs Computing kpt #: 261 total cpu time spent up to now is 109.9 secs Computing kpt #: 262 total cpu time spent up to now is 110.2 secs Computing kpt #: 263 total cpu time spent up to now is 110.5 secs Computing kpt #: 264 total cpu time spent up to now is 110.7 secs Computing kpt #: 265 total cpu time spent up to now is 111.0 secs Computing kpt #: 266 total cpu time spent up to now is 111.2 secs Computing kpt #: 267 total cpu time spent up to now is 111.5 secs Computing kpt #: 268 total cpu time spent up to now is 111.8 secs Computing kpt #: 269 total cpu time spent up to now is 112.0 secs Computing kpt #: 270 total cpu time spent up to now is 112.2 secs Computing kpt #: 271 total cpu time spent up to now is 112.5 secs Computing kpt #: 272 total cpu time spent up to now is 112.7 secs Computing kpt #: 273 total cpu time spent up to now is 113.0 secs Computing kpt #: 274 total cpu time spent up to now is 113.2 secs Computing kpt #: 275 total cpu time spent up to now is 113.4 secs Computing kpt #: 276 total cpu time spent up to now is 113.6 secs Computing kpt #: 277 total cpu time spent up to now is 113.8 secs Computing kpt #: 278 total cpu time spent up to now is 114.0 secs Computing kpt #: 279 total cpu time spent up to now is 114.2 secs Computing kpt #: 280 total cpu time spent up to now is 114.5 secs Computing kpt #: 281 total cpu time spent up to now is 114.7 secs Computing kpt #: 282 total cpu time spent up to now is 114.9 secs Computing kpt #: 283 total cpu time spent up to now is 115.1 secs Computing kpt #: 284 total cpu time spent up to now is 115.3 secs Computing kpt #: 285 total cpu time spent up to now is 115.6 secs Computing kpt #: 286 total cpu time spent up to now is 115.8 secs Computing kpt #: 287 total cpu time spent up to now is 116.1 secs Computing kpt #: 288 total cpu time spent up to now is 116.3 secs Computing kpt #: 289 total cpu time spent up to now is 116.6 secs Computing kpt #: 290 total cpu time spent up to now is 116.9 secs Computing kpt #: 291 total cpu time spent up to now is 117.2 secs Computing kpt #: 292 total cpu time spent up to now is 117.5 secs Computing kpt #: 293 total cpu time spent up to now is 117.8 secs Computing kpt #: 294 total cpu time spent up to now is 118.1 secs Computing kpt #: 295 total cpu time spent up to now is 118.4 secs Computing kpt #: 296 total cpu time spent up to now is 118.7 secs Computing kpt #: 297 total cpu time spent up to now is 119.0 secs Computing kpt #: 298 total cpu time spent up to now is 119.3 secs Computing kpt #: 299 total cpu time spent up to now is 119.6 secs Computing kpt #: 300 total cpu time spent up to now is 119.9 secs Computing kpt #: 301 total cpu time spent up to now is 120.2 secs Computing kpt #: 302 total cpu time spent up to now is 120.5 secs Computing kpt #: 303 total cpu time spent up to now is 120.7 secs Computing kpt #: 304 total cpu time spent up to now is 121.0 secs Computing kpt #: 305 total cpu time spent up to now is 121.2 secs Computing kpt #: 306 total cpu time spent up to now is 121.5 secs Computing kpt #: 307 total cpu time spent up to now is 121.7 secs Computing kpt #: 308 total cpu time spent up to now is 122.0 secs Computing kpt #: 309 total cpu time spent up to now is 122.3 secs Computing kpt #: 310 total cpu time spent up to now is 122.6 secs Computing kpt #: 311 total cpu time spent up to now is 122.8 secs Computing kpt #: 312 total cpu time spent up to now is 123.1 secs Computing kpt #: 313 total cpu time spent up to now is 123.4 secs Computing kpt #: 314 total cpu time spent up to now is 123.6 secs Computing kpt #: 315 total cpu time spent up to now is 123.8 secs Computing kpt #: 316 total cpu time spent up to now is 124.1 secs Computing kpt #: 317 total cpu time spent up to now is 124.3 secs Computing kpt #: 318 total cpu time spent up to now is 124.5 secs Computing kpt #: 319 total cpu time spent up to now is 124.8 secs Computing kpt #: 320 total cpu time spent up to now is 125.0 secs Computing kpt #: 321 total cpu time spent up to now is 125.2 secs Computing kpt #: 322 total cpu time spent up to now is 125.4 secs Computing kpt #: 323 total cpu time spent up to now is 125.7 secs Computing kpt #: 324 total cpu time spent up to now is 125.9 secs Computing kpt #: 325 total cpu time spent up to now is 126.1 secs Computing kpt #: 326 total cpu time spent up to now is 126.4 secs Computing kpt #: 327 total cpu time spent up to now is 126.6 secs Computing kpt #: 328 total cpu time spent up to now is 126.9 secs Computing kpt #: 329 total cpu time spent up to now is 127.1 secs Computing kpt #: 330 total cpu time spent up to now is 127.3 secs Computing kpt #: 331 total cpu time spent up to now is 127.6 secs Computing kpt #: 332 total cpu time spent up to now is 127.9 secs Computing kpt #: 333 total cpu time spent up to now is 128.1 secs Computing kpt #: 334 total cpu time spent up to now is 128.4 secs Computing kpt #: 335 total cpu time spent up to now is 128.7 secs Computing kpt #: 336 total cpu time spent up to now is 129.0 secs Computing kpt #: 337 total cpu time spent up to now is 129.3 secs Computing kpt #: 338 total cpu time spent up to now is 129.6 secs Computing kpt #: 339 total cpu time spent up to now is 129.9 secs Computing kpt #: 340 total cpu time spent up to now is 130.1 secs Computing kpt #: 341 total cpu time spent up to now is 130.4 secs Computing kpt #: 342 total cpu time spent up to now is 130.7 secs Computing kpt #: 343 total cpu time spent up to now is 131.0 secs Computing kpt #: 344 total cpu time spent up to now is 131.3 secs Computing kpt #: 345 total cpu time spent up to now is 131.5 secs Computing kpt #: 346 total cpu time spent up to now is 131.8 secs Computing kpt #: 347 total cpu time spent up to now is 132.0 secs Computing kpt #: 348 total cpu time spent up to now is 132.3 secs Computing kpt #: 349 total cpu time spent up to now is 132.6 secs Computing kpt #: 350 total cpu time spent up to now is 132.8 secs Computing kpt #: 351 total cpu time spent up to now is 133.1 secs Computing kpt #: 352 total cpu time spent up to now is 133.4 secs Computing kpt #: 353 total cpu time spent up to now is 133.7 secs Computing kpt #: 354 total cpu time spent up to now is 134.0 secs Computing kpt #: 355 total cpu time spent up to now is 134.4 secs Computing kpt #: 356 total cpu time spent up to now is 134.6 secs Computing kpt #: 357 total cpu time spent up to now is 134.9 secs Computing kpt #: 358 total cpu time spent up to now is 135.2 secs Computing kpt #: 359 total cpu time spent up to now is 135.5 secs Computing kpt #: 360 total cpu time spent up to now is 135.9 secs Computing kpt #: 361 total cpu time spent up to now is 136.2 secs Computing kpt #: 362 total cpu time spent up to now is 136.4 secs Computing kpt #: 363 total cpu time spent up to now is 136.6 secs Computing kpt #: 364 total cpu time spent up to now is 136.9 secs Computing kpt #: 365 total cpu time spent up to now is 137.1 secs Computing kpt #: 366 total cpu time spent up to now is 137.4 secs Computing kpt #: 367 total cpu time spent up to now is 137.6 secs Computing kpt #: 368 total cpu time spent up to now is 137.8 secs Computing kpt #: 369 total cpu time spent up to now is 138.1 secs Computing kpt #: 370 total cpu time spent up to now is 138.3 secs Computing kpt #: 371 total cpu time spent up to now is 138.5 secs Computing kpt #: 372 total cpu time spent up to now is 138.8 secs Computing kpt #: 373 total cpu time spent up to now is 139.0 secs Computing kpt #: 374 total cpu time spent up to now is 139.2 secs Computing kpt #: 375 total cpu time spent up to now is 139.4 secs ethr = 1.00E-10, avg # of iterations = 19.4 total cpu time spent up to now is 139.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6821 -6.6821 5.2096 5.2096 6.1590 6.1590 6.1590 6.1590 9.4119 9.4119 9.4790 9.4790 9.4790 9.4790 9.9894 9.9894 k = 0.0088-0.0051 0.0072 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6811 -6.6811 5.2051 5.2051 6.1520 6.1520 6.1539 6.1539 9.4139 9.4139 9.4790 9.4790 9.4861 9.4861 9.9980 9.9980 k = 0.0175-0.0101 0.0143 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6779 -6.6779 5.1915 5.1915 6.1314 6.1314 6.1389 6.1389 9.4171 9.4171 9.4825 9.4825 9.5072 9.5072 10.0232 10.0232 k = 0.0263-0.0152 0.0215 ( 2895 PWs) bands (ev): -94.5534 -94.5534 -6.6727 -6.6727 5.1691 5.1691 6.0975 6.0975 6.1142 6.1142 9.4139 9.4139 9.4977 9.4977 9.5415 9.5415 10.0639 10.0639 k = 0.0351-0.0203 0.0286 ( 2907 PWs) bands (ev): -94.5534 -94.5534 -6.6654 -6.6654 5.1381 5.1381 6.0515 6.0515 6.0805 6.0805 9.4012 9.4012 9.5284 9.5284 9.5882 9.5882 10.1183 10.1183 k = 0.0439-0.0253 0.0358 ( 2915 PWs) bands (ev): -94.5534 -94.5534 -6.6561 -6.6561 5.0990 5.0990 5.9943 5.9943 6.0384 6.0384 9.3816 9.3816 9.5724 9.5724 9.6462 9.6462 10.1845 10.1845 k = 0.0526-0.0304 0.0430 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -6.6447 -6.6447 5.0521 5.0521 5.9274 5.9274 5.9890 5.9890 9.3573 9.3573 9.6275 9.6275 9.7147 9.7147 10.2607 10.2607 k = 0.0614-0.0355 0.0501 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -6.6312 -6.6312 4.9979 4.9979 5.8520 5.8520 5.9329 5.9329 9.3295 9.3295 9.6924 9.6924 9.7927 9.7927 10.3449 10.3449 k = 0.0702-0.0405 0.0573 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.6157 -6.6157 4.9370 4.9370 5.7696 5.7696 5.8712 5.8712 9.2987 9.2987 9.7660 9.7660 9.8793 9.8793 10.4353 10.4353 k = 0.0789-0.0456 0.0645 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.5982 -6.5982 4.8697 4.8697 5.6814 5.6814 5.8047 5.8047 9.2653 9.2653 9.8476 9.8476 9.9736 9.9736 10.5298 10.5298 k = 0.0877-0.0506 0.0716 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.5786 -6.5786 4.7965 4.7965 5.5886 5.5886 5.7342 5.7342 9.2295 9.2295 9.9363 9.9363 10.0748 10.0748 10.6264 10.6264 k = 0.0965-0.0557 0.0788 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.5571 -6.5571 4.7179 4.7179 5.4924 5.4924 5.6604 5.6604 9.1918 9.1918 10.0315 10.0315 10.1823 10.1823 10.7227 10.7227 k = 0.1053-0.0608 0.0859 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -6.5336 -6.5336 4.6342 4.6342 5.3939 5.3939 5.5839 5.5839 9.1521 9.1521 10.1324 10.1324 10.2952 10.2952 10.8163 10.8163 k = 0.1140-0.0658 0.0931 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.5082 -6.5082 4.5457 4.5457 5.2939 5.2939 5.5055 5.5055 9.1109 9.1109 10.2385 10.2385 10.4131 10.4131 10.9044 10.9044 k = 0.1228-0.0709 0.1003 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.4808 -6.4808 4.4528 4.4528 5.1933 5.1933 5.4256 5.4256 9.0683 9.0683 10.3490 10.3490 10.5354 10.5354 10.9839 10.9839 k = 0.1316-0.0760 0.1074 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.4515 -6.4515 4.3557 4.3557 5.0928 5.0928 5.3446 5.3446 9.0245 9.0245 10.4634 10.4634 10.6616 10.6616 11.0519 11.0519 k = 0.1404-0.0810 0.1146 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -6.4204 -6.4204 4.2547 4.2547 4.9930 4.9930 5.2631 5.2631 8.9798 8.9798 10.5807 10.5807 10.7912 10.7912 11.1053 11.1053 k = 0.1491-0.0861 0.1218 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -6.3874 -6.3874 4.1501 4.1501 4.8943 4.8943 5.1812 5.1812 8.9342 8.9342 10.6996 10.6996 10.9239 10.9239 11.1421 11.1421 k = 0.1579-0.0912 0.1289 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.3526 -6.3526 4.0422 4.0422 4.7973 4.7973 5.0995 5.0995 8.8881 8.8881 10.8172 10.8172 11.0593 11.0593 11.1626 11.1626 k = 0.1667-0.0962 0.1361 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.3161 -6.3161 3.9314 3.9314 4.7021 4.7021 5.0180 5.0180 8.8416 8.8416 10.9248 10.9248 11.1739 11.1739 11.1977 11.1977 k = 0.1754-0.1013 0.1432 ( 2894 PWs) bands (ev): -94.5534 -94.5534 -6.2779 -6.2779 3.8180 3.8180 4.6089 4.6089 4.9371 4.9371 8.7949 8.7949 10.9934 10.9934 11.2063 11.2063 11.3375 11.3375 k = 0.1842-0.1064 0.1504 ( 2894 PWs) bands (ev): -94.5534 -94.5534 -6.2380 -6.2380 3.7023 3.7023 4.5181 4.5181 4.8570 4.8570 8.7481 8.7481 10.9905 10.9905 11.2927 11.2927 11.4795 11.4795 k = 0.1930-0.1114 0.1576 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.1965 -6.1965 3.5846 3.5846 4.4295 4.4295 4.7779 4.7779 8.7014 8.7014 10.9404 10.9404 11.4117 11.4117 11.6232 11.6232 k = 0.2018-0.1165 0.1647 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.1535 -6.1535 3.4654 3.4654 4.3434 4.3434 4.6999 4.6999 8.6548 8.6548 10.8666 10.8666 11.5425 11.5425 11.7685 11.7685 k = 0.2105-0.1215 0.1719 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.1089 -6.1089 3.3450 3.3450 4.2596 4.2596 4.6233 4.6233 8.6087 8.6087 10.7783 10.7783 11.6788 11.6788 11.9150 11.9150 k = 0.2193-0.1266 0.1791 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.0630 -6.0630 3.2236 3.2236 4.1783 4.1783 4.5480 4.5480 8.5630 8.5630 10.6804 10.6804 11.8182 11.8182 12.0627 12.0627 k = 0.2281-0.1317 0.1862 ( 2894 PWs) bands (ev): -94.5534 -94.5534 -6.0156 -6.0156 3.1017 3.1017 4.0994 4.0994 4.4743 4.4743 8.5178 8.5178 10.5760 10.5760 11.9599 11.9599 12.2115 12.2115 k = 0.2368-0.1367 0.1934 ( 2902 PWs) bands (ev): -94.5534 -94.5534 -5.9671 -5.9671 2.9795 2.9795 4.0229 4.0229 4.4022 4.4022 8.4733 8.4733 10.4674 10.4674 12.1032 12.1032 12.3611 12.3611 k = 0.2456-0.1418 0.2005 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -5.9173 -5.9173 2.8573 2.8573 3.9489 3.9489 4.3319 4.3319 8.4296 8.4296 10.3564 10.3564 12.2479 12.2479 12.5114 12.5114 k = 0.2544-0.1469 0.2077 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -5.8664 -5.8664 2.7353 2.7353 3.8772 3.8772 4.2634 4.2634 8.3868 8.3868 10.2444 10.2444 12.3937 12.3937 12.6623 12.6623 k = 0.2632-0.1519 0.2149 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -5.8145 -5.8145 2.6139 2.6139 3.8079 3.8079 4.1968 4.1968 8.3448 8.3448 10.1326 10.1326 12.5404 12.5404 12.8137 12.8137 k = 0.2719-0.1570 0.2220 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -5.7618 -5.7618 2.4933 2.4933 3.7411 3.7411 4.1322 4.1322 8.3038 8.3038 10.0217 10.0217 12.6877 12.6877 12.9654 12.9654 k = 0.2807-0.1621 0.2292 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -5.7083 -5.7083 2.3737 2.3737 3.6767 3.6767 4.0696 4.0696 8.2639 8.2639 9.9126 9.9126 12.8355 12.8355 13.1174 13.1174 k = 0.2895-0.1671 0.2364 ( 2922 PWs) bands (ev): -94.5534 -94.5534 -5.6541 -5.6541 2.2554 2.2554 3.6146 3.6146 4.0092 4.0092 8.2251 8.2251 9.8058 9.8058 12.9837 12.9837 13.2694 13.2694 k = 0.2982-0.1722 0.2435 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -5.5994 -5.5994 2.1385 2.1385 3.5550 3.5550 3.9509 3.9509 8.1875 8.1875 9.7017 9.7017 13.1320 13.1320 13.4214 13.4214 k = 0.3070-0.1773 0.2507 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.5444 -5.5444 2.0235 2.0235 3.4978 3.4978 3.8948 3.8948 8.1511 8.1511 9.6007 9.6007 13.2804 13.2804 13.5733 13.5733 k = 0.3158-0.1823 0.2578 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -5.4892 -5.4892 1.9104 1.9104 3.4431 3.4431 3.8409 3.8409 8.1159 8.1159 9.5032 9.5032 13.4285 13.4285 13.7248 13.7248 k = 0.3246-0.1874 0.2650 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.4340 -5.4340 1.7995 1.7995 3.3908 3.3908 3.7893 3.7893 8.0821 8.0821 9.4094 9.4094 13.5763 13.5763 13.8759 13.8759 k = 0.3333-0.1925 0.2722 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.3790 -5.3790 1.6912 1.6912 3.3409 3.3409 3.7400 3.7400 8.0496 8.0496 9.3195 9.3195 13.7236 13.7236 14.0262 14.0262 k = 0.3421-0.1975 0.2793 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.3243 -5.3243 1.5857 1.5857 3.2936 3.2936 3.6931 3.6931 8.0185 8.0185 9.2337 9.2337 13.8700 13.8700 14.1757 14.1757 k = 0.3509-0.2026 0.2865 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.2703 -5.2703 1.4832 1.4832 3.2487 3.2487 3.6486 3.6486 7.9888 7.9888 9.1521 9.1521 14.0153 14.0153 14.3240 14.3240 k = 0.3596-0.2076 0.2937 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -5.2171 -5.2171 1.3840 1.3840 3.2063 3.2063 3.6065 3.6065 7.9605 7.9605 9.0748 9.0748 14.1592 14.1592 14.4708 14.4708 k = 0.3684-0.2127 0.3008 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.1649 -5.1649 1.2884 1.2884 3.1664 3.1664 3.5668 3.5668 7.9337 7.9337 9.0020 9.0020 14.3013 14.3013 14.6159 14.6159 k = 0.3772-0.2178 0.3080 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.1141 -5.1141 1.1968 1.1968 3.1290 3.1290 3.5296 3.5296 7.9085 7.9085 8.9338 8.9338 14.4413 14.4413 14.7588 14.7588 k = 0.3860-0.2228 0.3151 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.0649 -5.0649 1.1095 1.1095 3.0942 3.0942 3.4949 3.4949 7.8848 7.8848 8.8701 8.8701 14.5785 14.5785 14.8990 14.8990 k = 0.3947-0.2279 0.3223 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.0176 -5.0176 1.0267 1.0267 3.0619 3.0619 3.4626 3.4626 7.8626 7.8626 8.8111 8.8111 14.7125 14.7125 15.0360 15.0360 k = 0.4035-0.2330 0.3295 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -4.9725 -4.9725 0.9488 0.9488 3.0321 3.0321 3.4329 3.4329 7.8421 7.8421 8.7567 8.7567 14.8425 14.8425 15.1690 15.1690 k = 0.4123-0.2380 0.3366 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.9300 -4.9300 0.8762 0.8762 3.0049 3.0049 3.4057 3.4057 7.8232 7.8232 8.7071 8.7071 14.9678 14.9678 15.2974 15.2974 k = 0.4211-0.2431 0.3438 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.8902 -4.8902 0.8092 0.8092 2.9803 2.9803 3.3811 3.3811 7.8060 7.8060 8.6622 8.6622 15.0874 15.0874 15.4200 15.4200 k = 0.4298-0.2482 0.3510 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.8536 -4.8536 0.7481 0.7481 2.9582 2.9582 3.3590 3.3590 7.7905 7.7905 8.6220 8.6220 15.2003 15.2003 15.5359 15.5359 k = 0.4386-0.2532 0.3581 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.8204 -4.8204 0.6933 0.6933 2.9387 2.9387 3.3395 3.3395 7.7767 7.7767 8.5866 8.5866 15.3051 15.3051 15.6437 15.6437 k = 0.4474-0.2583 0.3653 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.7910 -4.7910 0.6450 0.6450 2.9218 2.9218 3.3226 3.3226 7.7647 7.7647 8.5559 8.5559 15.4006 15.4006 15.7420 15.7420 k = 0.4561-0.2634 0.3724 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7655 -4.7655 0.6037 0.6037 2.9075 2.9075 3.3083 3.3083 7.7544 7.7544 8.5300 8.5300 15.4852 15.4852 15.8293 15.8293 k = 0.4649-0.2684 0.3796 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7443 -4.7443 0.5694 0.5694 2.8958 2.8958 3.2965 3.2965 7.7460 7.7460 8.5088 8.5088 15.5573 15.5573 15.9039 15.9039 k = 0.4737-0.2735 0.3868 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7276 -4.7276 0.5425 0.5425 2.8867 2.8867 3.2874 3.2874 7.7395 7.7395 8.4923 8.4923 15.6155 15.6155 15.9641 15.9641 k = 0.4825-0.2785 0.3939 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.7155 -4.7155 0.5232 0.5232 2.8802 2.8802 3.2809 3.2809 7.7348 7.7348 8.4805 8.4805 15.6582 15.6582 16.0083 16.0083 k = 0.4912-0.2836 0.4011 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7082 -4.7082 0.5115 0.5115 2.8763 2.8763 3.2770 3.2770 7.7319 7.7319 8.4734 8.4734 15.6843 15.6843 16.0355 16.0355 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7058 -4.7058 0.5076 0.5076 2.8750 2.8750 3.2757 3.2757 7.7310 7.7310 8.4711 8.4711 15.6931 15.6931 16.0446 16.0446 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7058 -4.7058 0.5076 0.5076 2.8750 2.8750 3.2757 3.2757 7.7310 7.7310 8.4711 8.4711 15.6931 15.6931 16.0446 16.0446 k = 0.5000-0.2787 0.4153 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7057 -4.7057 0.5058 0.5114 2.8670 2.8781 3.2728 3.2730 7.7367 7.7370 8.4732 8.4797 15.6754 15.6982 16.0370 16.0383 k = 0.5000-0.2688 0.4223 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.7053 -4.7053 0.5060 0.5173 2.8542 2.8764 3.2644 3.2649 7.7542 7.7546 8.4861 8.4990 15.6450 15.6905 16.0154 16.0180 k = 0.5000-0.2588 0.4294 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7048 -4.7048 0.5082 0.5252 2.8367 2.8700 3.2507 3.2515 7.7832 7.7838 8.5097 8.5288 15.6019 15.6696 15.9798 15.9832 k = 0.5000-0.2489 0.4364 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7040 -4.7040 0.5123 0.5352 2.8145 2.8592 3.2319 3.2332 7.8235 7.8242 8.5437 8.5689 15.5459 15.6350 15.9295 15.9337 k = 0.5000-0.2389 0.4434 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7030 -4.7030 0.5183 0.5472 2.7880 2.8442 3.2082 3.2103 7.8749 7.8756 8.5880 8.6189 15.4770 15.5860 15.8644 15.8691 k = 0.5000-0.2289 0.4505 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7018 -4.7018 0.5262 0.5613 2.7573 2.8252 3.1801 3.1832 7.9369 7.9376 8.6422 8.6786 15.3950 15.5218 15.7839 15.7896 k = 0.5000-0.2190 0.4575 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.7005 -4.7004 0.5360 0.5774 2.7227 2.8026 3.1480 3.1525 8.0092 8.0098 8.7060 8.7476 15.3000 15.4418 15.6879 15.6954 k = 0.5000-0.2090 0.4646 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6989 -4.6989 0.5475 0.5956 2.6846 2.7769 3.1125 3.1188 8.0912 8.0917 8.7789 8.8254 15.1923 15.3452 15.5769 15.5876 k = 0.5000-0.1991 0.4716 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6972 -4.6972 0.5607 0.6158 2.6431 2.7483 3.0741 3.0825 8.1826 8.1828 8.8606 8.9115 15.0724 15.2319 15.4516 15.4675 k = 0.5000-0.1891 0.4786 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6954 -4.6954 0.5755 0.6380 2.5986 2.7172 3.0334 3.0443 8.2827 8.2829 8.9506 9.0056 14.9407 15.1022 15.3130 15.3365 k = 0.5000-0.1792 0.4857 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6935 -4.6934 0.5919 0.6622 2.5515 2.6839 2.9909 3.0048 8.3909 8.3915 9.0485 9.1071 14.7982 14.9569 15.1628 15.1961 k = 0.5000-0.1692 0.4927 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.6915 -4.6914 0.6097 0.6883 2.5020 2.6489 2.9473 2.9645 8.5069 8.5080 9.1538 9.2157 14.6456 14.7978 15.0026 15.0475 k = 0.5000-0.1593 0.4998 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.6894 -4.6893 0.6288 0.7164 2.4503 2.6125 2.9031 2.9240 8.6303 8.6320 9.2660 9.3309 14.4839 14.6266 14.8340 14.8915 k = 0.5000-0.1493 0.5068 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.6872 -4.6872 0.6491 0.7463 2.3968 2.5748 2.8591 2.8838 8.7606 8.7630 9.3847 9.4521 14.3140 14.4455 14.6589 14.7292 k = 0.5000-0.1394 0.5138 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.6851 -4.6851 0.6705 0.7780 2.3418 2.5363 2.8156 2.8444 8.8974 8.9006 9.5094 9.5791 14.1369 14.2564 14.4786 14.5613 k = 0.5000-0.1294 0.5209 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.6830 -4.6829 0.6927 0.8115 2.2856 2.4972 2.7735 2.8061 9.0404 9.0445 9.6398 9.7113 13.9535 14.0610 14.2945 14.3887 k = 0.5000-0.1195 0.5279 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.6809 -4.6808 0.7155 0.8466 2.2284 2.4578 2.7330 2.7695 9.1891 9.1941 9.7755 9.8483 13.7648 13.8608 14.1078 14.2124 k = 0.5000-0.1095 0.5349 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.6788 -4.6788 0.7387 0.8833 2.1706 2.4184 2.6947 2.7347 9.3433 9.3493 9.9159 9.9897 13.5718 13.6570 13.9193 14.0333 k = 0.5000-0.0995 0.5420 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.6768 -4.6768 0.7621 0.9214 2.1125 2.3796 2.6591 2.7022 9.5024 9.5096 10.0606 10.1350 13.3754 13.4506 13.7300 13.8523 k = 0.5000-0.0896 0.5490 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6750 -4.6750 0.7852 0.9606 2.0545 2.3416 2.6262 2.6721 9.6662 9.6747 10.2093 10.2835 13.1764 13.2427 13.5406 13.6704 k = 0.5000-0.0796 0.5561 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6733 -4.6732 0.8078 1.0009 1.9970 2.3051 2.5965 2.6446 9.8344 9.8442 10.3613 10.4348 12.9756 13.0339 13.3518 13.4885 k = 0.5000-0.0697 0.5631 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6717 -4.6717 0.8293 1.0418 1.9405 2.2707 2.5700 2.6201 10.0064 10.0178 10.5160 10.5878 12.7739 12.8250 13.1645 13.3077 k = 0.5000-0.0597 0.5701 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.6703 -4.6702 0.8494 1.0828 1.8857 2.2390 2.5470 2.5985 10.1818 10.1950 10.6725 10.7416 12.5721 12.6167 12.9795 13.1296 k = 0.5000-0.0498 0.5772 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.6691 -4.6690 0.8677 1.1232 1.8334 2.2106 2.5274 2.5800 10.3601 10.3752 10.8295 10.8943 12.3712 12.4099 12.7983 12.9559 k = 0.5000-0.0398 0.5842 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.6680 -4.6680 0.8835 1.1619 1.7848 2.1862 2.5113 2.5648 10.5402 10.5576 10.9849 11.0432 12.1724 12.2055 12.6229 12.7896 k = 0.5000-0.0299 0.5913 ( 2952 PWs) bands (ev): -94.5534 -94.5534 -4.6672 -4.6672 0.8964 1.1972 1.7417 2.1665 2.4988 2.5529 10.7203 10.7405 11.1346 11.1835 11.9778 12.0054 12.4572 12.6358 k = 0.5000-0.0199 0.5983 ( 2948 PWs) bands (ev): -94.5534 -94.5534 -4.6666 -4.6666 0.9060 1.2265 1.7068 2.1520 2.4898 2.5443 10.8962 10.9199 11.2700 11.3061 11.7925 11.8136 12.3095 12.5033 k = 0.5000-0.0100 0.6053 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6663 -4.6663 0.9119 1.2464 1.6834 2.1431 2.4844 2.5392 11.0532 11.0818 11.3712 11.3952 11.6332 11.6442 12.1974 12.4083 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6662 -4.6661 0.9138 1.2536 1.6751 2.1401 2.4826 2.5375 11.1322 11.1648 11.4056 11.4290 11.5588 11.5601 12.1528 12.3726 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6662 -4.6661 0.9138 1.2536 1.6751 2.1401 2.4826 2.5375 11.1322 11.1648 11.4056 11.4290 11.5588 11.5601 12.1528 12.3726 k = 0.4938 0.0108 0.6124 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6667 -4.6667 0.9126 1.2497 1.6777 2.1386 2.4871 2.5446 11.0657 11.1065 11.3963 11.4161 11.6099 11.6163 12.1798 12.3951 k = 0.4875 0.0217 0.6124 ( 2943 PWs) bands (ev): -94.5534 -94.5534 -4.6684 -4.6683 0.9089 1.2389 1.6836 2.1332 2.5020 2.5661 10.9060 10.9635 11.3824 11.4202 11.7131 11.7278 12.2485 12.4541 k = 0.4813 0.0325 0.6124 ( 2949 PWs) bands (ev): -94.5534 -94.5534 -4.6708 -4.6708 0.9030 1.2233 1.6898 2.1230 2.5289 2.6008 10.7160 10.7834 11.3671 11.4221 11.8338 11.8610 12.3438 12.5388 k = 0.4750 0.0433 0.6124 ( 2949 PWs) bands (ev): -94.5534 -94.5534 -4.6741 -4.6740 0.8952 1.2046 1.6943 2.1085 2.5682 2.6469 10.5176 10.5900 11.3492 11.4159 11.9635 12.0033 12.4561 12.6416 k = 0.4688 0.0541 0.6124 ( 2943 PWs) bands (ev): -94.5534 -94.5534 -4.6779 -4.6779 0.8859 1.1842 1.6960 2.0910 2.6188 2.7027 10.3182 10.3928 11.3293 11.4040 12.0982 12.1503 12.5796 12.7573 k = 0.4625 0.0650 0.6124 ( 2947 PWs) bands (ev): -94.5534 -94.5534 -4.6821 -4.6821 0.8756 1.1631 1.6947 2.0716 2.6791 2.7660 10.1215 10.1967 11.3084 11.3887 12.2356 12.2998 12.7107 12.8823 k = 0.4562 0.0758 0.6124 ( 2947 PWs) bands (ev): -94.5534 -94.5534 -4.6867 -4.6867 0.8645 1.1420 1.6907 2.0515 2.7472 2.8351 9.9295 10.0041 11.2873 11.3718 12.3747 12.4505 12.8472 13.0142 k = 0.4500 0.0866 0.6124 ( 2939 PWs) bands (ev): -94.5534 -94.5534 -4.6914 -4.6914 0.8530 1.1215 1.6846 2.0312 2.8210 2.9083 9.7440 9.8171 11.2668 11.3542 12.5145 12.6015 12.9876 13.1511 k = 0.4437 0.0974 0.6124 ( 2937 PWs) bands (ev): -94.5534 -94.5534 -4.6962 -4.6962 0.8415 1.1019 1.6769 2.0115 2.8987 2.9837 9.5661 9.6371 11.2471 11.3367 12.6546 12.7520 13.1304 13.2913 k = 0.4375 0.1083 0.6124 ( 2935 PWs) bands (ev): -94.5534 -94.5534 -4.7009 -4.7009 0.8302 1.0835 1.6683 1.9928 2.9784 3.0600 9.3974 9.4656 11.2286 11.3199 12.7945 12.9013 13.2745 13.4333 k = 0.4313 0.1191 0.6124 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7055 -4.7055 0.8194 1.0665 1.6593 1.9752 3.0583 3.1354 9.2390 9.3038 11.2115 11.3040 12.9336 13.0484 13.4187 13.5755 k = 0.4250 0.1299 0.6124 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7099 -4.7099 0.8092 1.0510 1.6504 1.9591 3.1367 3.2084 9.0922 9.1531 11.1959 11.2894 13.0712 13.1925 13.5616 13.7160 k = 0.4188 0.1407 0.6124 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7139 -4.7139 0.7999 1.0371 1.6418 1.9447 3.2120 3.2774 8.9584 9.0149 11.1819 11.2762 13.2065 13.3323 13.7013 13.8526 k = 0.4125 0.1516 0.6124 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.7176 -4.7175 0.7916 1.0249 1.6339 1.9320 3.2825 3.3408 8.8390 8.8906 11.1697 11.2645 13.3383 13.4660 13.8358 13.9824 k = 0.4062 0.1624 0.6124 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7207 -4.7207 0.7843 1.0145 1.6270 1.9211 3.3464 3.3970 8.7354 8.7816 11.1593 11.2545 13.4650 13.5911 13.9621 14.1020 k = 0.4000 0.1732 0.6124 ( 2927 PWs) bands (ev): -94.5534 -94.5534 -4.7234 -4.7234 0.7783 1.0060 1.6210 1.9121 3.4023 3.4447 8.6488 8.6895 11.1507 11.2462 13.5840 13.7042 14.0768 14.2066 k = 0.3937 0.1840 0.6124 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7255 -4.7255 0.7735 0.9993 1.6163 1.9050 3.4485 3.4824 8.5805 8.6156 11.1440 11.2397 13.6914 13.8002 14.1755 14.2913 k = 0.3875 0.1949 0.6124 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7271 -4.7270 0.7700 0.9945 1.6129 1.9000 3.4836 3.5091 8.5313 8.5614 11.1392 11.2350 13.7816 13.8727 14.2529 14.3516 k = 0.3812 0.2057 0.6124 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7280 -4.7280 0.7680 0.9916 1.6108 1.8969 3.5061 3.5245 8.5018 8.5282 11.1363 11.2322 13.8454 13.9158 14.3031 14.3860 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.3688 0.2129 0.6022 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7381 -4.7380 0.7830 1.0320 1.5481 1.8591 3.5556 3.5704 8.5390 8.5644 11.3715 11.4690 13.7409 13.7942 14.2109 14.2866 k = 0.3625 0.2093 0.5920 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.7496 -4.7496 0.7967 1.0718 1.4950 1.8315 3.5989 3.6133 8.5875 8.6132 11.6111 11.7101 13.6118 13.6594 14.1026 14.1768 k = 0.3563 0.2057 0.5818 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7631 -4.7630 0.8083 1.1073 1.4538 1.8137 3.6439 3.6581 8.6374 8.6635 11.8532 11.9538 13.4828 13.5250 13.9961 14.0678 k = 0.3500 0.2021 0.5715 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7786 -4.7785 0.8179 1.1340 1.4293 1.8056 3.6906 3.7045 8.6888 8.7151 12.0968 12.1989 13.3546 13.3912 13.8917 13.9604 k = 0.3438 0.1985 0.5613 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7963 -4.7961 0.8259 1.1470 1.4266 1.8074 3.7388 3.7525 8.7415 8.7682 12.3397 12.4437 13.2281 13.2583 13.7902 13.8558 k = 0.3375 0.1949 0.5511 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.8161 -4.8160 0.8329 1.1457 1.4466 1.8185 3.7886 3.8021 8.7955 8.8225 12.5767 12.6845 13.1067 13.1265 13.6928 13.7567 k = 0.3312 0.1912 0.5409 ( 2950 PWs) bands (ev): -94.5534 -94.5534 -4.8383 -4.8381 0.8398 1.1355 1.4842 1.8385 3.8398 3.8531 8.8508 8.8782 12.7818 12.9108 12.9980 13.0114 13.6031 13.6709 k = 0.3250 0.1876 0.5307 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.8627 -4.8625 0.8474 1.1226 1.5334 1.8665 3.8923 3.9055 8.9073 8.9350 12.7986 12.8647 13.0834 13.1047 13.5338 13.6229 k = 0.3187 0.1840 0.5205 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.8895 -4.8892 0.8566 1.1111 1.5899 1.9018 3.9460 3.9591 8.9649 8.9928 12.6922 12.7372 13.1905 13.1990 13.5313 13.6712 k = 0.3125 0.1804 0.5103 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.9186 -4.9183 0.8683 1.1034 1.6517 1.9437 4.0009 4.0139 9.0234 9.0516 12.5733 12.6111 13.1601 13.1891 13.5768 13.7560 k = 0.3063 0.1768 0.5001 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.9500 -4.9497 0.8831 1.1007 1.7174 1.9914 4.0569 4.0698 9.0827 9.1112 12.4531 12.4866 13.0802 13.1186 13.5002 13.6770 k = 0.3000 0.1732 0.4899 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.9837 -4.9834 0.9017 1.1038 1.7864 2.0444 4.1138 4.1266 9.1428 9.1715 12.3334 12.3640 12.9838 13.0320 13.3835 13.5676 k = 0.2938 0.1696 0.4797 ( 2950 PWs) bands (ev): -94.5534 -94.5534 -5.0195 -5.0192 0.9246 1.1130 1.8582 2.1021 4.1715 4.1843 9.2033 9.2322 12.2150 12.2434 12.8810 12.9392 13.2638 13.4582 k = 0.2875 0.1660 0.4695 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -5.0575 -5.0571 0.9522 1.1286 1.9326 2.1640 4.2300 4.2428 9.2641 9.2931 12.0982 12.1248 12.7753 12.8427 13.1481 13.3523 k = 0.2812 0.1624 0.4593 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.0973 -5.0970 0.9848 1.1506 2.0093 2.2297 4.2891 4.3019 9.3250 9.3540 11.9833 12.0084 12.6685 12.7428 13.0388 13.2507 k = 0.2750 0.1588 0.4491 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -5.1391 -5.1387 1.0226 1.1792 2.0882 2.2989 4.3487 4.3615 9.3857 9.4146 11.8703 11.8942 12.5613 12.6397 12.9373 13.1537 k = 0.2687 0.1552 0.4389 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.1825 -5.1821 1.0657 1.2141 2.1692 2.3714 4.4086 4.4215 9.4458 9.4746 11.7595 11.7824 12.4543 12.5336 12.8442 13.0616 k = 0.2625 0.1516 0.4287 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -5.2275 -5.2270 1.1143 1.2555 2.2523 2.4469 4.4689 4.4818 9.5052 9.5336 11.6509 11.6729 12.3480 12.4251 12.7593 12.9745 k = 0.2562 0.1479 0.4185 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -5.2738 -5.2734 1.1683 1.3031 2.3372 2.5252 4.5293 4.5423 9.5633 9.5913 11.5446 11.5658 12.2426 12.3152 12.6823 12.8925 k = 0.2500 0.1443 0.4082 ( 2952 PWs) bands (ev): -94.5534 -94.5534 -5.3213 -5.3209 1.2277 1.3569 2.4240 2.6060 4.5897 4.6028 9.6198 9.6473 11.4407 11.4612 12.1385 12.2048 12.6127 12.8158 k = 0.2437 0.1407 0.3980 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -5.3699 -5.3695 1.2925 1.4167 2.5126 2.6893 4.6500 4.6632 9.6743 9.7010 11.3392 11.3591 12.0358 12.0946 12.5500 12.7445 k = 0.2375 0.1371 0.3878 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -5.4193 -5.4189 1.3626 1.4824 2.6028 2.7749 4.7100 4.7234 9.7262 9.7520 11.2402 11.2596 11.9347 11.9852 12.4941 12.6789 k = 0.2313 0.1335 0.3776 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -5.4694 -5.4690 1.4378 1.5537 2.6948 2.8626 4.7697 4.7832 9.7751 9.7997 11.1437 11.1627 11.8353 11.8772 12.4447 12.6189 k = 0.2250 0.1299 0.3674 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.5200 -5.5196 1.5182 1.6305 2.7882 2.9523 4.8288 4.8426 9.8205 9.8437 11.0498 11.0685 11.7379 11.7708 12.4018 12.5649 k = 0.2188 0.1263 0.3572 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.5709 -5.5705 1.6035 1.7127 2.8832 3.0439 4.8874 4.9012 9.8618 9.8835 10.9585 10.9769 11.6424 11.6663 12.3655 12.5170 k = 0.2125 0.1227 0.3470 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.6220 -5.6216 1.6937 1.8000 2.9796 3.1372 4.9451 4.9592 9.8985 9.9185 10.8699 10.8880 11.5490 11.5639 12.3355 12.4751 k = 0.2062 0.1191 0.3368 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.6731 -5.6727 1.7885 1.8922 3.0773 3.2322 5.0019 5.0162 9.9303 9.9485 10.7839 10.8019 11.4577 11.4636 12.3119 12.4393 k = 0.2000 0.1155 0.3266 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.7240 -5.7237 1.8878 1.9892 3.1763 3.3288 5.0577 5.0723 9.9567 9.9730 10.7007 10.7185 11.3655 11.3684 12.2943 12.4092 k = 0.1938 0.1119 0.3164 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.7746 -5.7743 1.9914 2.0907 3.2764 3.4267 5.1124 5.1273 9.9775 9.9919 10.6201 10.6378 11.2698 11.2812 12.2821 12.3846 k = 0.1875 0.1083 0.3062 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.8248 -5.8245 2.0992 2.1966 3.3776 3.5259 5.1659 5.1810 9.9925 10.0050 10.5423 10.5599 11.1765 11.1962 12.2748 12.3648 k = 0.1812 0.1046 0.2960 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.8744 -5.8741 2.2110 2.3066 3.4798 3.6262 5.2180 5.2334 10.0018 10.0126 10.4673 10.4848 11.0855 11.1131 12.2712 12.3489 k = 0.1750 0.1010 0.2858 ( 2922 PWs) bands (ev): -94.5534 -94.5534 -5.9233 -5.9231 2.3265 2.4206 3.5828 3.7275 5.2687 5.2845 10.0055 10.0147 10.3950 10.4124 10.9969 11.0321 12.2700 12.3355 k = 0.1688 0.0974 0.2756 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -5.9714 -5.9712 2.4457 2.5383 3.6866 3.8297 5.3180 5.3340 10.0038 10.0116 10.3254 10.3429 10.9107 10.9529 12.2698 12.3233 k = 0.1625 0.0938 0.2654 ( 2918 PWs) bands (ev): -94.5534 -94.5534 -6.0185 -6.0183 2.5682 2.6594 3.7911 3.9326 5.3657 5.3821 9.9972 10.0038 10.2586 10.2760 10.8268 10.8756 12.2686 12.3104 k = 0.1562 0.0902 0.2552 ( 2916 PWs) bands (ev): -94.5534 -94.5534 -6.0646 -6.0644 2.6939 2.7837 3.8960 4.0360 5.4119 5.4286 9.9861 9.9917 10.1946 10.2120 10.7453 10.8001 12.2642 12.2946 k = 0.1500 0.0866 0.2449 ( 2916 PWs) bands (ev): -94.5534 -94.5534 -6.1095 -6.1094 2.8225 2.9109 4.0014 4.1399 5.4564 5.4735 9.9711 9.9758 10.1333 10.1507 10.6662 10.7262 12.2543 12.2735 k = 0.1437 0.0830 0.2347 ( 2916 PWs) bands (ev): -94.5534 -94.5534 -6.1533 -6.1531 2.9537 3.0408 4.1070 4.2439 5.4994 5.5168 9.9526 9.9565 10.0749 10.0921 10.5894 10.6539 12.2364 12.2448 k = 0.1375 0.0794 0.2245 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.1956 -6.1955 3.0872 3.1729 4.2127 4.3479 5.5408 5.5585 9.9314 9.9341 10.0194 10.0363 10.5149 10.5830 12.2059 12.2079 k = 0.1313 0.0758 0.2143 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.2366 -6.2365 3.2228 3.3069 4.3185 4.4518 5.5807 5.5987 9.9078 9.9091 9.9671 9.9833 10.4427 10.5136 12.1548 12.1666 k = 0.1250 0.0722 0.2041 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.2762 -6.2761 3.3599 3.4425 4.4241 4.5552 5.6192 5.6375 9.8809 9.8822 9.9188 9.9332 10.3728 10.4455 12.0899 12.1107 k = 0.1187 0.0686 0.1939 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.3141 -6.3140 3.4983 3.5790 4.5295 4.6581 5.6563 5.6748 9.8480 9.8549 9.8763 9.8863 10.3052 10.3786 12.0102 12.0390 k = 0.1125 0.0650 0.1837 ( 2902 PWs) bands (ev): -94.5534 -94.5534 -6.3505 -6.3504 3.6374 3.7159 4.6346 4.7601 5.6922 5.7108 9.8098 9.8249 9.8409 9.8438 10.2399 10.3130 11.9158 11.9513 k = 0.1062 0.0613 0.1735 ( 2894 PWs) bands (ev): -94.5534 -94.5534 -6.3852 -6.3851 3.7765 3.8525 4.7393 4.8612 5.7270 5.7456 9.7696 9.7900 9.8085 9.8093 10.1769 10.2485 11.8073 11.8482 k = 0.1000 0.0577 0.1633 ( 2900 PWs) bands (ev): -94.5534 -94.5534 -6.4181 -6.4181 3.9151 3.9881 4.8435 4.9610 5.7608 5.7794 9.7302 9.7523 9.7784 9.7792 10.1162 10.1852 11.6862 11.7312 k = 0.0938 0.0541 0.1531 ( 2900 PWs) bands (ev): -94.5534 -94.5534 -6.4493 -6.4493 4.0524 4.1218 4.9473 5.0595 5.7939 5.8122 9.6927 9.7156 9.7496 9.7501 10.0580 10.1231 11.5546 11.6021 k = 0.0875 0.0505 0.1429 ( 2892 PWs) bands (ev): -94.5534 -94.5534 -6.4787 -6.4787 4.1873 4.2524 5.0507 5.1565 5.8265 5.8443 9.6572 9.6809 9.7207 9.7227 10.0022 10.0622 11.4148 11.4634 k = 0.0813 0.0469 0.1327 ( 2888 PWs) bands (ev): -94.5534 -94.5534 -6.5063 -6.5062 4.3188 4.3787 5.1539 5.2520 5.8586 5.8757 9.6241 9.6485 9.6924 9.6961 9.9488 10.0026 11.2693 11.3176 k = 0.0750 0.0433 0.1225 ( 2892 PWs) bands (ev): -94.5534 -94.5534 -6.5319 -6.5319 4.4456 4.4995 5.2569 5.3459 5.8905 5.9065 9.5932 9.6183 9.6650 9.6704 9.8979 9.9444 11.1207 11.1674 k = 0.0688 0.0397 0.1123 ( 2896 PWs) bands (ev): -94.5534 -94.5534 -6.5556 -6.5556 4.5663 4.6133 5.3598 5.4384 5.9221 5.9368 9.5646 9.5905 9.6385 9.6457 9.8495 9.8877 10.9714 11.0155 k = 0.0625 0.0361 0.1021 ( 2902 PWs) bands (ev): -94.5534 -94.5534 -6.5773 -6.5773 4.6793 4.7188 5.4624 5.5296 5.9535 5.9666 9.5383 9.5649 9.6134 9.6219 9.8034 9.8325 10.8241 10.8644 k = 0.0563 0.0325 0.0919 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.5971 -6.5971 4.7831 4.8148 5.5642 5.6193 5.9846 5.9957 9.5143 9.5415 9.5897 9.5993 9.7596 9.7792 10.6815 10.7170 k = 0.0500 0.0289 0.0816 ( 2898 PWs) bands (ev): -94.5534 -94.5534 -6.6148 -6.6148 4.8765 4.9005 5.6645 5.7074 6.0149 6.0240 9.4928 9.5202 9.5678 9.5777 9.7176 9.7279 10.5462 10.5761 k = 0.0437 0.0253 0.0714 ( 2908 PWs) bands (ev): -94.5534 -94.5534 -6.6305 -6.6305 4.9584 4.9754 5.7616 5.7931 6.0441 6.0511 9.4738 9.5006 9.5478 9.5574 9.6771 9.6788 10.4210 10.4447 k = 0.0375 0.0217 0.0612 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.6441 -6.6441 5.0282 5.0394 5.8538 5.8752 6.0714 6.0765 9.4574 9.4826 9.5300 9.5385 9.6327 9.6377 10.3085 10.3258 k = 0.0312 0.0180 0.0510 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.6557 -6.6557 5.0860 5.0926 5.9385 5.9517 6.0962 6.0996 9.4437 9.4658 9.5147 9.5214 9.5903 9.5992 10.2112 10.2225 k = 0.0250 0.0144 0.0408 ( 2910 PWs) bands (ev): -94.5534 -94.5534 -6.6652 -6.6652 5.1319 5.1353 6.0131 6.0202 6.1178 6.1198 9.4327 9.4499 9.5019 9.5066 9.5529 9.5623 10.1309 10.1372 k = 0.0187 0.0108 0.0306 ( 2892 PWs) bands (ev): -94.5534 -94.5534 -6.6726 -6.6726 5.1666 5.1681 6.0748 6.0779 6.1354 6.1364 9.4244 9.4351 9.4918 9.4947 9.5221 9.5288 10.0685 10.0713 k = 0.0125 0.0072 0.0204 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6779 -6.6779 5.1908 5.1912 6.1209 6.1218 6.1483 6.1488 9.4182 9.4226 9.4846 9.4861 9.4990 9.5017 10.0244 10.0252 k = 0.0063 0.0036 0.0102 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6810 -6.6810 5.2050 5.2050 6.1494 6.1495 6.1563 6.1564 9.4138 9.4145 9.4803 9.4809 9.4844 9.4845 9.9981 9.9982 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6821 -6.6821 5.2096 5.2096 6.1590 6.1590 6.1590 6.1590 9.4119 9.4119 9.4790 9.4790 9.4790 9.4790 9.9894 9.9894 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6821 -6.6821 5.2096 5.2096 6.1590 6.1590 6.1590 6.1590 9.4119 9.4119 9.4790 9.4790 9.4790 9.4790 9.9894 9.9894 k = 0.0102 0.0059 0.0042 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6810 -6.6810 5.2050 5.2050 6.1490 6.1490 6.1568 6.1569 9.4142 9.4142 9.4816 9.4825 9.4829 9.4829 9.9982 9.9982 k = 0.0204 0.0118 0.0083 ( 2891 PWs) bands (ev): -94.5534 -94.5534 -6.6779 -6.6779 5.1909 5.1909 6.1197 6.1197 6.1503 6.1506 9.4211 9.4211 9.4903 9.4920 9.4934 9.4934 10.0251 10.0251 k = 0.0306 0.0177 0.0125 ( 2897 PWs) bands (ev): -94.5534 -94.5534 -6.6726 -6.6726 5.1670 5.1670 6.0731 6.0731 6.1397 6.1400 9.4322 9.4322 9.5050 9.5075 9.5081 9.5081 10.0714 10.0714 k = 0.0408 0.0236 0.0167 ( 2900 PWs) bands (ev): -94.5534 -94.5534 -6.6652 -6.6652 5.1323 5.1323 6.0126 6.0126 6.1251 6.1255 9.4469 9.4469 9.5241 9.5241 9.5254 9.5288 10.1379 10.1379 k = 0.0510 0.0295 0.0208 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.6557 -6.6557 5.0858 5.0858 5.9420 5.9420 6.1067 6.1072 9.4638 9.4638 9.5403 9.5403 9.5512 9.5554 10.2243 10.2243 k = 0.0612 0.0353 0.0250 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.6442 -6.6442 5.0263 5.0263 5.8656 5.8656 6.0847 6.0853 9.4804 9.4804 9.5576 9.5576 9.5821 9.5871 10.3292 10.3292 k = 0.0714 0.0412 0.0292 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.6305 -6.6305 4.9526 4.9526 5.7873 5.7873 6.0595 6.0602 9.4930 9.4930 9.5791 9.5791 9.6175 9.6234 10.4501 10.4501 k = 0.0816 0.0471 0.0333 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.6149 -6.6149 4.8640 4.8640 5.7104 5.7104 6.0314 6.0322 9.4994 9.4994 9.6070 9.6070 9.6572 9.6639 10.5840 10.5840 k = 0.0918 0.0530 0.0375 ( 2912 PWs) bands (ev): -94.5534 -94.5534 -6.5972 -6.5972 4.7606 4.7606 5.6373 5.6373 6.0006 6.0016 9.4998 9.4998 9.6412 9.6412 9.7004 9.7080 10.7285 10.7285 k = 0.1020 0.0589 0.0417 ( 2897 PWs) bands (ev): -94.5534 -94.5534 -6.5774 -6.5774 4.6433 4.6433 5.5691 5.5691 5.9676 5.9686 9.4956 9.4956 9.6803 9.6803 9.7467 9.7552 10.8810 10.8810 k = 0.1122 0.0648 0.0458 ( 2903 PWs) bands (ev): -94.5534 -94.5534 -6.5558 -6.5558 4.5139 4.5139 5.5057 5.5057 5.9326 5.9337 9.4882 9.4882 9.7232 9.7232 9.7956 9.8048 11.0395 11.0395 k = 0.1224 0.0707 0.0500 ( 2909 PWs) bands (ev): -94.5534 -94.5534 -6.5321 -6.5321 4.3744 4.3744 5.4467 5.4467 5.8959 5.8972 9.4782 9.4782 9.7688 9.7688 9.8464 9.8564 11.2022 11.2022 k = 0.1327 0.0766 0.0542 ( 2906 PWs) bands (ev): -94.5534 -94.5534 -6.5066 -6.5066 4.2267 4.2267 5.3915 5.3915 5.8579 5.8593 9.4664 9.4664 9.8164 9.8164 9.8985 9.9093 11.3678 11.3678 k = 0.1429 0.0825 0.0583 ( 2899 PWs) bands (ev): -94.5534 -94.5534 -6.4792 -6.4792 4.0728 4.0728 5.3393 5.3393 5.8189 5.8203 9.4531 9.4531 9.8652 9.8652 9.9513 9.9629 11.5349 11.5349 k = 0.1531 0.0884 0.0625 ( 2911 PWs) bands (ev): -94.5534 -94.5534 -6.4499 -6.4499 3.9143 3.9143 5.2895 5.2895 5.7790 5.7805 9.4388 9.4388 9.9147 9.9147 10.0043 10.0167 11.7024 11.7024 k = 0.1633 0.0943 0.0667 ( 2911 PWs) bands (ev): -94.5534 -94.5534 -6.4189 -6.4189 3.7525 3.7525 5.2416 5.2416 5.7386 5.7402 9.4235 9.4235 9.9642 9.9642 10.0569 10.0699 11.8695 11.8695 k = 0.1735 0.1002 0.0708 ( 2911 PWs) bands (ev): -94.5534 -94.5534 -6.3862 -6.3862 3.5885 3.5885 5.1953 5.1953 5.6979 5.6995 9.4076 9.4076 10.0132 10.0132 10.1084 10.1221 12.0352 12.0352 k = 0.1837 0.1060 0.0750 ( 2911 PWs) bands (ev): -94.5534 -94.5534 -6.3518 -6.3518 3.4233 3.4233 5.1503 5.1503 5.6571 5.6588 9.3911 9.3911 10.0612 10.0612 10.1585 10.1727 12.1988 12.1988 k = 0.1939 0.1119 0.0792 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.3158 -6.3158 3.2576 3.2576 5.1066 5.1066 5.6163 5.6181 9.3744 9.3744 10.1076 10.1076 10.2064 10.2212 12.3595 12.3595 k = 0.2041 0.1178 0.0833 ( 2911 PWs) bands (ev): -94.5534 -94.5534 -6.2783 -6.2783 3.0921 3.0921 5.0640 5.0640 5.5759 5.5776 9.3574 9.3574 10.1520 10.1520 10.2519 10.2671 12.5166 12.5166 k = 0.2143 0.1237 0.0875 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.2393 -6.2393 2.9273 2.9273 5.0225 5.0225 5.5358 5.5376 9.3403 9.3403 10.1940 10.1940 10.2944 10.3099 12.6693 12.6693 k = 0.2245 0.1296 0.0916 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.1990 -6.1990 2.7637 2.7637 4.9820 4.9820 5.4962 5.4981 9.3233 9.3233 10.2332 10.2332 10.3337 10.3494 12.8169 12.8169 k = 0.2347 0.1355 0.0958 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.1574 -6.1574 2.6018 2.6018 4.9426 4.9426 5.4574 5.4592 9.3064 9.3064 10.2693 10.2693 10.3694 10.3853 12.9585 12.9585 k = 0.2449 0.1414 0.1000 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -6.1146 -6.1146 2.4420 2.4420 4.9043 4.9043 5.4194 5.4212 9.2896 9.2896 10.3021 10.3021 10.4014 10.4173 13.0929 13.0929 k = 0.2551 0.1473 0.1041 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.0708 -6.0708 2.2845 2.2845 4.8672 4.8672 5.3822 5.3841 9.2732 9.2732 10.3314 10.3314 10.4296 10.4454 13.2191 13.2191 k = 0.2653 0.1532 0.1083 ( 2917 PWs) bands (ev): -94.5534 -94.5534 -6.0261 -6.0261 2.1297 2.1297 4.8312 4.8312 5.3461 5.3479 9.2570 9.2570 10.3572 10.3572 10.4539 10.4695 13.3358 13.3358 k = 0.2755 0.1591 0.1125 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.9806 -5.9806 1.9780 1.9780 4.7964 4.7964 5.3111 5.3129 9.2413 9.2413 10.3795 10.3795 10.4744 10.4897 13.4417 13.4417 k = 0.2857 0.1650 0.1166 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.9345 -5.9345 1.8297 1.8297 4.7629 4.7629 5.2772 5.2790 9.2259 9.2259 10.3982 10.3982 10.4912 10.5061 13.5355 13.5355 k = 0.2959 0.1708 0.1208 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.8879 -5.8879 1.6850 1.6850 4.7306 4.7306 5.2445 5.2463 9.2111 9.2111 10.4136 10.4136 10.5045 10.5189 13.6161 13.6161 k = 0.3061 0.1767 0.1250 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.8411 -5.8411 1.5443 1.5443 4.6997 4.6997 5.2132 5.2149 9.1968 9.1968 10.4259 10.4259 10.5146 10.5284 13.6832 13.6832 k = 0.3163 0.1826 0.1291 ( 2929 PWs) bands (ev): -94.5534 -94.5534 -5.7942 -5.7942 1.4078 1.4078 4.6701 4.6701 5.1832 5.1848 9.1831 9.1831 10.4353 10.4353 10.5217 10.5349 13.7369 13.7369 k = 0.3265 0.1885 0.1333 ( 2929 PWs) bands (ev): -94.5534 -94.5534 -5.7474 -5.7474 1.2758 1.2758 4.6420 4.6420 5.1546 5.1562 9.1700 9.1700 10.4420 10.4420 10.5261 10.5386 13.7778 13.7778 k = 0.3367 0.1944 0.1375 ( 2929 PWs) bands (ev): -94.5534 -94.5534 -5.7009 -5.7009 1.1488 1.1488 4.6153 4.6153 5.1274 5.1290 9.1575 9.1575 10.4464 10.4464 10.5282 10.5400 13.8074 13.8074 k = 0.3469 0.2003 0.1416 ( 2929 PWs) bands (ev): -94.5534 -94.5534 -5.6550 -5.6550 1.0269 1.0269 4.5900 4.5900 5.1017 5.1032 9.1457 9.1457 10.4486 10.4486 10.5283 10.5394 13.8274 13.8274 k = 0.3571 0.2062 0.1458 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.6100 -5.6100 0.9105 0.9105 4.5663 4.5663 5.0776 5.0790 9.1345 9.1345 10.4492 10.4492 10.5267 10.5370 13.8395 13.8395 k = 0.3673 0.2121 0.1500 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.5662 -5.5662 0.8000 0.8000 4.5441 4.5441 5.0550 5.0563 9.1241 9.1241 10.4483 10.4483 10.5238 10.5334 13.8453 13.8453 k = 0.3776 0.2180 0.1541 ( 2935 PWs) bands (ev): -94.5534 -94.5534 -5.5237 -5.5237 0.6956 0.6956 4.5234 4.5234 5.0339 5.0352 9.1143 9.1143 10.4462 10.4462 10.5199 10.5287 13.8464 13.8464 k = 0.3878 0.2239 0.1583 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -5.4830 -5.4830 0.5978 0.5978 4.5043 4.5043 5.0145 5.0157 9.1054 9.1054 10.4432 10.4432 10.5152 10.5232 13.8441 13.8441 k = 0.3980 0.2298 0.1625 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -5.4444 -5.4444 0.5069 0.5069 4.4868 4.4868 4.9967 4.9978 9.0971 9.0971 10.4397 10.4397 10.5101 10.5173 13.8394 13.8394 k = 0.4082 0.2357 0.1666 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -5.4081 -5.4081 0.4232 0.4232 4.4709 4.4709 4.9806 4.9816 9.0896 9.0896 10.4357 10.4357 10.5047 10.5112 13.8332 13.8332 k = 0.4184 0.2415 0.1708 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.3745 -5.3745 0.3472 0.3472 4.4567 4.4567 4.9661 4.9670 9.0829 9.0829 10.4316 10.4316 10.4994 10.5051 13.8262 13.8262 k = 0.4286 0.2474 0.1750 ( 2929 PWs) bands (ev): -94.5534 -94.5534 -5.3439 -5.3439 0.2790 0.2790 4.4440 4.4440 4.9533 4.9541 9.0769 9.0769 10.4275 10.4275 10.4942 10.4992 13.8190 13.8190 k = 0.4388 0.2533 0.1791 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.3167 -5.3167 0.2192 0.2192 4.4331 4.4331 4.9422 4.9429 9.0718 9.0718 10.4236 10.4236 10.4895 10.4937 13.8119 13.8119 k = 0.4490 0.2592 0.1833 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.2931 -5.2931 0.1680 0.1680 4.4238 4.4238 4.9328 4.9334 9.0674 9.0674 10.4201 10.4201 10.4853 10.4888 13.8055 13.8055 k = 0.4592 0.2651 0.1875 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.2734 -5.2734 0.1257 0.1257 4.4162 4.4162 4.9251 4.9255 9.0638 9.0638 10.4170 10.4170 10.4817 10.4845 13.7998 13.7998 k = 0.4694 0.2710 0.1916 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.2578 -5.2578 0.0925 0.0925 4.4103 4.4103 4.9191 4.9194 9.0610 9.0610 10.4145 10.4145 10.4789 10.4810 13.7952 13.7952 k = 0.4796 0.2769 0.1958 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.2465 -5.2465 0.0687 0.0687 4.4060 4.4060 4.9148 4.9151 9.0590 9.0590 10.4127 10.4127 10.4769 10.4783 13.7919 13.7919 k = 0.4898 0.2828 0.2000 ( 2920 PWs) bands (ev): -94.5534 -94.5534 -5.2397 -5.2397 0.0543 0.0543 4.4035 4.4035 4.9123 4.9124 9.0578 9.0578 10.4116 10.4116 10.4759 10.4766 13.7898 13.7898 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -5.2374 -5.2374 0.0495 0.0495 4.4026 4.4026 4.9115 4.9115 9.0574 9.0574 10.4112 10.4112 10.4758 10.4758 13.7891 13.7891 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -5.2374 -5.2374 0.0495 0.0495 4.4026 4.4026 4.9115 4.9115 9.0574 9.0574 10.4112 10.4112 10.4758 10.4758 13.7891 13.7891 k = 0.5036 0.2784 0.2100 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2367 -5.2366 0.0496 0.0516 4.3945 4.4011 4.9060 4.9061 9.0624 9.0672 10.4095 10.4141 10.4773 10.4775 13.7879 13.8005 k = 0.5071 0.2681 0.2158 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2345 -5.2345 0.0520 0.0559 4.3766 4.3900 4.8899 4.8903 9.0819 9.0914 10.4068 10.4165 10.4839 10.4851 13.7966 13.8219 k = 0.5107 0.2577 0.2216 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2309 -5.2308 0.0566 0.0625 4.3485 4.3690 4.8640 4.8651 9.1149 9.1287 10.4000 10.4145 10.5003 10.5026 13.8145 13.8524 k = 0.5143 0.2474 0.2275 ( 2922 PWs) bands (ev): -94.5534 -94.5534 -5.2259 -5.2258 0.0634 0.0713 4.3098 4.3377 4.8297 4.8322 9.1596 9.1772 10.3890 10.4071 10.5286 10.5313 13.8405 13.8909 k = 0.5179 0.2371 0.2333 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.2195 -5.2193 0.0724 0.0824 4.2603 4.2958 4.7890 4.7933 9.2134 9.2340 10.3766 10.3971 10.5680 10.5706 13.8729 13.9358 k = 0.5214 0.2268 0.2391 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.2116 -5.2115 0.0836 0.0958 4.1996 4.2429 4.7437 4.7502 9.2729 9.2955 10.3667 10.3882 10.6173 10.6197 13.9097 13.9850 k = 0.5250 0.2165 0.2449 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.2025 -5.2023 0.0969 0.1114 4.1281 4.1789 4.6956 4.7044 9.3336 9.3567 10.3638 10.3849 10.6757 10.6779 13.9484 14.0360 k = 0.5286 0.2062 0.2508 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1919 -5.1918 0.1123 0.1292 4.0461 4.1040 4.6462 4.6572 9.3903 9.4119 10.3734 10.3920 10.7427 10.7446 13.9860 14.0858 k = 0.5321 0.1959 0.2566 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1802 -5.1800 0.1298 0.1492 3.9548 4.0192 4.5964 4.6092 9.4373 9.4553 10.4011 10.4150 10.8179 10.8195 14.0192 14.1309 k = 0.5357 0.1856 0.2624 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1671 -5.1669 0.1494 0.1714 3.8552 3.9256 4.5467 4.5608 9.4694 9.4820 10.4511 10.4584 10.9007 10.9021 14.0444 14.1674 k = 0.5393 0.1753 0.2683 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.1529 -5.1527 0.1709 0.1958 3.7486 3.8245 4.4972 4.5122 9.4840 9.4902 10.5247 10.5251 10.9909 10.9921 14.0578 14.1911 k = 0.5429 0.1650 0.2741 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1376 -5.1373 0.1944 0.2224 3.6363 3.7174 4.4480 4.4635 9.4811 9.4813 10.6132 10.6215 11.0880 11.0890 14.0556 14.1974 k = 0.5464 0.1546 0.2799 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.1211 -5.1209 0.2198 0.2511 3.5195 3.6056 4.3989 4.4148 9.4578 9.4636 10.7214 10.7367 11.1916 11.1924 14.0347 14.1826 k = 0.5500 0.1443 0.2858 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -5.1037 -5.1035 0.2470 0.2819 3.3994 3.4903 4.3500 4.3660 9.4238 9.4343 10.8454 10.8670 11.3015 11.3021 13.9931 14.1443 k = 0.5536 0.1340 0.2916 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.0854 -5.0851 0.2759 0.3148 3.2770 3.3728 4.3013 4.3173 9.3823 9.3965 10.9821 11.0090 11.4172 11.4176 13.9303 14.0818 k = 0.5571 0.1237 0.2974 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.0663 -5.0660 0.3064 0.3497 3.1531 3.2540 4.2529 4.2687 9.3357 9.3526 11.1284 11.1600 11.5384 11.5385 13.8474 13.9970 k = 0.5607 0.1134 0.3033 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.0464 -5.0461 0.3385 0.3866 3.0285 3.1349 4.2046 4.2204 9.2856 9.3047 11.2822 11.3180 11.6646 11.6647 13.7468 13.8929 k = 0.5643 0.1031 0.3091 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.0259 -5.0256 0.3719 0.4254 2.9040 3.0162 4.1568 4.1723 9.2334 9.2543 11.4417 11.4812 11.7955 11.7957 13.6318 13.7734 k = 0.5679 0.0928 0.3149 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.0049 -5.0046 0.4065 0.4660 2.7803 2.8989 4.1095 4.1248 9.1802 9.2024 11.6053 11.6482 11.9309 11.9312 13.5054 13.6423 k = 0.5714 0.0825 0.3208 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.9835 -4.9832 0.4420 0.5084 2.6579 2.7837 4.0627 4.0779 9.1266 9.1498 11.7716 11.8175 12.0705 12.0706 13.3708 13.5032 k = 0.5750 0.0722 0.3266 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.9618 -4.9615 0.4783 0.5524 2.5375 2.6712 4.0167 4.0317 9.0733 9.0972 11.9395 11.9879 12.2131 12.2141 13.2311 13.3592 k = 0.5786 0.0619 0.3324 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.9400 -4.9398 0.5150 0.5979 2.4197 2.5624 3.9715 3.9864 9.0206 9.0451 12.1075 12.1575 12.3574 12.3606 13.0898 13.2135 k = 0.5821 0.0515 0.3383 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.9183 -4.9181 0.5518 0.6447 2.3050 2.4579 3.9274 3.9421 8.9689 8.9939 12.2739 12.3238 12.4982 12.5078 12.9542 13.0716 k = 0.5857 0.0412 0.3441 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8968 -4.8965 0.5882 0.6926 2.1940 2.3586 3.8843 3.8990 8.9185 8.9438 12.4340 12.4803 12.6072 12.6436 12.8572 12.9519 k = 0.5893 0.0309 0.3499 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8756 -4.8754 0.6236 0.7412 2.0875 2.2655 3.8425 3.8571 8.8697 8.8952 12.5256 12.5826 12.6407 12.7271 12.9041 12.9395 k = 0.5929 0.0206 0.3558 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.8550 -4.8548 0.6574 0.7900 1.9863 2.1794 3.8020 3.8165 8.8225 8.8481 12.4210 12.5142 12.7767 12.8427 13.0442 13.0655 k = 0.5964 0.0103 0.3616 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8352 -4.8350 0.6888 0.8384 1.8914 2.1017 3.7630 3.7775 8.7772 8.8029 12.2802 12.3804 12.9273 12.9863 13.2038 13.2278 k = 0.6000-0.0000 0.3674 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.8163 -4.8161 0.7169 0.8853 1.8041 2.0334 3.7256 3.7400 8.7339 8.7596 12.1336 12.2351 13.0744 13.1298 13.3692 13.3990 k = 0.6036-0.0103 0.3733 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7986 -4.7984 0.7407 0.9293 1.7261 1.9757 3.6897 3.7042 8.6926 8.7183 11.9860 12.0873 13.2157 13.2689 13.5358 13.5722 k = 0.6071-0.0206 0.3791 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7822 -4.7821 0.7594 0.9680 1.6601 1.9300 3.6557 3.6702 8.6535 8.6792 11.8390 11.9396 13.3497 13.4018 13.7000 13.7438 k = 0.6107-0.0309 0.3849 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -4.7674 -4.7673 0.7722 0.9984 1.6094 1.8970 3.6234 3.6380 8.6166 8.6422 11.6936 11.7933 13.4753 13.5272 13.8584 13.9098 k = 0.6143-0.0412 0.3908 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.7544 -4.7544 0.7789 1.0168 1.5779 1.8775 3.5931 3.6077 8.5820 8.6075 11.5501 11.6489 13.5913 13.6439 14.0059 14.0654 k = 0.6179-0.0515 0.3966 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.7435 -4.7434 0.7797 1.0208 1.5682 1.8712 3.5647 3.5795 8.5496 8.5750 11.4090 11.5069 13.6965 13.7504 14.1364 14.2038 k = 0.6214-0.0619 0.4024 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7347 -4.7346 0.7754 1.0109 1.5801 1.8777 3.5383 3.5533 8.5196 8.5448 11.2707 11.3676 13.7896 13.8458 14.2429 14.3166 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.6188-0.0686 0.4185 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7280 -4.7280 0.7680 0.9916 1.6108 1.8969 3.5061 3.5245 8.5018 8.5282 11.1363 11.2322 13.8454 13.9158 14.3031 14.3860 k = 0.6125-0.0650 0.4287 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7271 -4.7270 0.7700 0.9945 1.6129 1.9000 3.4836 3.5091 8.5313 8.5614 11.1392 11.2350 13.7816 13.8727 14.2529 14.3516 k = 0.6062-0.0613 0.4389 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7255 -4.7255 0.7735 0.9993 1.6163 1.9050 3.4485 3.4824 8.5805 8.6156 11.1440 11.2397 13.6914 13.8002 14.1755 14.2913 k = 0.6000-0.0577 0.4491 ( 2927 PWs) bands (ev): -94.5534 -94.5534 -4.7234 -4.7234 0.7783 1.0060 1.6210 1.9121 3.4023 3.4447 8.6488 8.6895 11.1507 11.2462 13.5840 13.7042 14.0768 14.2066 k = 0.5938-0.0541 0.4593 ( 2931 PWs) bands (ev): -94.5534 -94.5534 -4.7207 -4.7207 0.7843 1.0145 1.6270 1.9211 3.3464 3.3970 8.7354 8.7816 11.1593 11.2545 13.4650 13.5911 13.9621 14.1019 k = 0.5875-0.0505 0.4695 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.7176 -4.7175 0.7916 1.0249 1.6339 1.9320 3.2825 3.3408 8.8390 8.8906 11.1697 11.2645 13.3384 13.4660 13.8358 13.9824 k = 0.5813-0.0469 0.4797 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7139 -4.7139 0.7999 1.0371 1.6418 1.9447 3.2120 3.2774 8.9584 9.0149 11.1819 11.2762 13.2065 13.3323 13.7013 13.8526 k = 0.5750-0.0433 0.4899 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7099 -4.7099 0.8092 1.0510 1.6504 1.9591 3.1367 3.2084 9.0922 9.1531 11.1959 11.2894 13.0712 13.1925 13.5616 13.7160 k = 0.5687-0.0397 0.5001 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7055 -4.7055 0.8194 1.0665 1.6593 1.9752 3.0583 3.1354 9.2390 9.3038 11.2115 11.3040 12.9336 13.0484 13.4187 13.5755 k = 0.5625-0.0361 0.5103 ( 2935 PWs) bands (ev): -94.5534 -94.5534 -4.7009 -4.7009 0.8302 1.0835 1.6683 1.9928 2.9784 3.0600 9.3974 9.4656 11.2286 11.3199 12.7945 12.9013 13.2745 13.4333 k = 0.5563-0.0325 0.5205 ( 2937 PWs) bands (ev): -94.5534 -94.5534 -4.6962 -4.6962 0.8415 1.1019 1.6769 2.0115 2.8987 2.9837 9.5661 9.6371 11.2471 11.3367 12.6546 12.7520 13.1304 13.2913 k = 0.5500-0.0289 0.5307 ( 2939 PWs) bands (ev): -94.5534 -94.5534 -4.6914 -4.6914 0.8530 1.1215 1.6846 2.0312 2.8210 2.9083 9.7440 9.8171 11.2668 11.3542 12.5145 12.6015 12.9876 13.1511 k = 0.5437-0.0253 0.5409 ( 2947 PWs) bands (ev): -94.5534 -94.5534 -4.6867 -4.6867 0.8645 1.1420 1.6907 2.0515 2.7472 2.8351 9.9295 10.0041 11.2873 11.3718 12.3747 12.4505 12.8472 13.0142 k = 0.5375-0.0217 0.5511 ( 2947 PWs) bands (ev): -94.5534 -94.5534 -4.6821 -4.6821 0.8756 1.1631 1.6947 2.0716 2.6791 2.7660 10.1215 10.1967 11.3084 11.3887 12.2356 12.2998 12.7107 12.8823 k = 0.5312-0.0180 0.5613 ( 2943 PWs) bands (ev): -94.5534 -94.5534 -4.6779 -4.6779 0.8859 1.1842 1.6960 2.0910 2.6188 2.7027 10.3182 10.3928 11.3293 11.4040 12.0982 12.1503 12.5796 12.7573 k = 0.5250-0.0144 0.5715 ( 2949 PWs) bands (ev): -94.5534 -94.5534 -4.6741 -4.6740 0.8952 1.2046 1.6943 2.1085 2.5682 2.6469 10.5176 10.5900 11.3492 11.4159 11.9635 12.0033 12.4561 12.6416 k = 0.5188-0.0108 0.5818 ( 2949 PWs) bands (ev): -94.5534 -94.5534 -4.6708 -4.6708 0.9030 1.2233 1.6898 2.1230 2.5289 2.6008 10.7160 10.7834 11.3671 11.4221 11.8338 11.8610 12.3438 12.5388 k = 0.5125-0.0072 0.5920 ( 2943 PWs) bands (ev): -94.5534 -94.5534 -4.6684 -4.6683 0.9089 1.2389 1.6836 2.1332 2.5020 2.5661 10.9060 10.9635 11.3824 11.4202 11.7131 11.7278 12.2485 12.4541 k = 0.5062-0.0036 0.6022 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6667 -4.6667 0.9126 1.2497 1.6777 2.1386 2.4871 2.5446 11.0657 11.1065 11.3963 11.4161 11.6099 11.6163 12.1798 12.3951 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6662 -4.6661 0.9138 1.2536 1.6751 2.1401 2.4826 2.5375 11.1322 11.1648 11.4056 11.4290 11.5588 11.5601 12.1528 12.3726 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6662 -4.6661 0.9138 1.2536 1.6751 2.1401 2.4826 2.5375 11.1322 11.1648 11.4056 11.4290 11.5588 11.5601 12.1528 12.3726 k = 0.5000 0.0072 0.6022 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6672 -4.6672 0.9134 1.2529 1.6725 2.1349 2.4891 2.5493 11.1104 11.1509 11.3828 11.4059 11.5869 11.6026 12.1634 12.3832 k = 0.5000 0.0144 0.5920 ( 2952 PWs) bands (ev): -94.5534 -94.5534 -4.6704 -4.6704 0.9119 1.2504 1.6658 2.1215 2.5095 2.5816 11.0575 11.1091 11.3346 11.3671 11.6588 11.6817 12.1938 12.4138 k = 0.5000 0.0217 0.5818 ( 2950 PWs) bands (ev): -94.5534 -94.5534 -4.6757 -4.6757 0.9091 1.2445 1.6582 2.1038 2.5437 2.6284 10.9893 11.0476 11.2776 11.3253 11.7490 11.7748 12.2415 12.4617 k = 0.5000 0.0289 0.5715 ( 2948 PWs) bands (ev): -94.5534 -94.5534 -4.6831 -4.6830 0.9044 1.2333 1.6542 2.0865 2.5899 2.6853 10.9147 10.9768 11.2161 11.2782 11.8492 11.8755 12.3030 12.5237 k = 0.5000 0.0361 0.5613 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6923 -4.6923 0.8974 1.2147 1.6579 2.0729 2.6456 2.7492 10.8383 10.9027 11.1517 11.2256 11.9557 11.9811 12.3751 12.5969 k = 0.5000 0.0433 0.5511 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7035 -4.7035 0.8873 1.1879 1.6719 2.0657 2.7086 2.8183 10.7624 10.8283 11.0854 11.1687 12.0666 12.0903 12.4553 12.6788 k = 0.5000 0.0505 0.5409 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.7164 -4.7164 0.8738 1.1533 1.6971 2.0666 2.7773 2.8912 10.6884 10.7553 11.0181 11.1089 12.1806 12.2021 12.5418 12.7676 k = 0.5000 0.0577 0.5307 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7310 -4.7309 0.8563 1.1123 1.7334 2.0767 2.8501 2.9670 10.6170 10.6846 10.9506 11.0473 12.2965 12.3156 12.6332 12.8620 k = 0.5000 0.0650 0.5205 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.7471 -4.7470 0.8349 1.0665 1.7795 2.0966 2.9262 3.0450 10.5489 10.6168 10.8834 10.9850 12.4132 12.4302 12.7284 12.9610 k = 0.5000 0.0722 0.5103 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.7645 -4.7644 0.8097 1.0175 1.8345 2.1265 3.0047 3.1247 10.4842 10.5520 10.8167 10.9228 12.5292 12.5449 12.8264 13.0637 k = 0.5000 0.0794 0.5001 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7831 -4.7829 0.7811 0.9665 1.8974 2.1662 3.0850 3.2054 10.4234 10.4906 10.7511 10.8610 12.6429 12.6588 12.9265 13.1692 k = 0.5000 0.0866 0.4899 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.8027 -4.8025 0.7494 0.9144 1.9674 2.2151 3.1665 3.2869 10.3665 10.4327 10.6867 10.8003 12.7518 12.7702 13.0276 13.2764 k = 0.5000 0.0938 0.4797 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.8232 -4.8230 0.7152 0.8621 2.0439 2.2729 3.2488 3.3688 10.3136 10.3782 10.6236 10.7410 12.8524 12.8764 13.1283 13.3839 k = 0.5000 0.1010 0.4695 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.8444 -4.8442 0.6792 0.8098 2.1263 2.3387 3.3315 3.4507 10.2650 10.3271 10.5622 10.6834 12.9386 12.9739 13.2269 13.4887 k = 0.5000 0.1083 0.4593 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.8662 -4.8660 0.6419 0.7582 2.2142 2.4119 3.4142 3.5323 10.2204 10.2793 10.5026 10.6279 12.9996 13.0565 13.3213 13.5861 k = 0.5000 0.1155 0.4491 ( 2950 PWs) bands (ev): -94.5534 -94.5534 -4.8884 -4.8881 0.6037 0.7075 2.3070 2.4918 3.4967 3.6133 10.1799 10.2345 10.4449 10.5748 13.0200 13.1128 13.4106 13.6685 k = 0.5000 0.1227 0.4389 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.9108 -4.9105 0.5652 0.6579 2.4043 2.5778 3.5786 3.6934 10.1432 10.1924 10.3897 10.5246 12.9860 13.1235 13.4952 13.7312 k = 0.5000 0.1299 0.4287 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.9333 -4.9330 0.5267 0.6097 2.5057 2.6691 3.6596 3.7724 10.1098 10.1523 10.3373 10.4777 12.8962 13.0705 13.5771 13.7846 k = 0.5000 0.1371 0.4185 ( 2944 PWs) bands (ev): -94.5534 -94.5534 -4.9557 -4.9555 0.4885 0.5630 2.6108 2.7652 3.7396 3.8501 10.0790 10.1137 10.2886 10.4348 12.7628 12.9567 13.6579 13.8441 k = 0.5000 0.1443 0.4082 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -4.9780 -4.9777 0.4511 0.5179 2.7191 2.8654 3.8184 3.9260 10.0494 10.0756 10.2447 10.3964 12.6018 12.8019 13.7369 13.9117 k = 0.5000 0.1516 0.3980 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -5.0000 -4.9997 0.4145 0.4745 2.8301 2.9691 3.8956 4.0001 10.0190 10.0375 10.2073 10.3633 12.4253 12.6250 13.8125 13.9819 k = 0.5000 0.1588 0.3878 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.0215 -5.0212 0.3790 0.4330 2.9434 3.0756 3.9712 4.0722 9.9845 9.9996 10.1781 10.3361 12.2416 12.4376 13.8825 14.0495 k = 0.5000 0.1660 0.3776 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.0425 -5.0422 0.3448 0.3934 3.0584 3.1841 4.0449 4.1420 9.9437 9.9617 10.1581 10.3153 12.0561 12.2469 13.9448 14.1103 k = 0.5000 0.1732 0.3674 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -5.0628 -5.0625 0.3120 0.3558 3.1745 3.2941 4.1168 4.2094 9.8978 9.9213 10.1474 10.3010 11.8725 12.0573 13.9976 14.1613 k = 0.5000 0.1804 0.3572 ( 2938 PWs) bands (ev): -94.5534 -94.5534 -5.0823 -5.0821 0.2808 0.3201 3.2911 3.4046 4.1866 4.2743 9.8481 9.8771 10.1450 10.2930 11.6936 11.8716 14.0392 14.2001 k = 0.5000 0.1876 0.3470 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.1010 -5.1008 0.2512 0.2866 3.4073 3.5148 4.2545 4.3366 9.7952 9.8286 10.1497 10.2910 11.5218 11.6924 14.0683 14.2251 k = 0.5000 0.1949 0.3368 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.1188 -5.1185 0.2235 0.2551 3.5222 3.6236 4.3204 4.3964 9.7391 9.7756 10.1604 10.2942 11.3591 11.5214 14.0842 14.2351 k = 0.5000 0.2021 0.3266 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1355 -5.1353 0.1975 0.2259 3.6350 3.7299 4.3844 4.4537 9.6800 9.7182 10.1761 10.3021 11.2075 11.3604 14.0869 14.2302 k = 0.5000 0.2093 0.3164 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1512 -5.1510 0.1736 0.1987 3.7445 3.8325 4.4467 4.5085 9.6177 9.6563 10.1960 10.3138 11.0685 11.2110 14.0771 14.2112 k = 0.5000 0.2165 0.3062 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1657 -5.1655 0.1516 0.1738 3.8494 3.9299 4.5074 4.5612 9.5526 9.5902 10.2191 10.3285 10.9436 11.0744 14.0564 14.1801 k = 0.5000 0.2237 0.2960 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -5.1790 -5.1788 0.1316 0.1512 3.9484 4.0208 4.5667 4.6118 9.4850 9.5205 10.2447 10.3452 10.8336 10.9516 14.0269 14.1393 k = 0.5000 0.2309 0.2858 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1910 -5.1908 0.1137 0.1307 4.0399 4.1037 4.6244 4.6606 9.4159 9.4486 10.2718 10.3630 10.7389 10.8432 13.9912 14.0917 k = 0.5000 0.2382 0.2756 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.2017 -5.2016 0.0979 0.1126 4.1226 4.1774 4.6802 4.7076 9.3469 9.3763 10.2995 10.3808 10.6594 10.7494 13.9521 14.0404 k = 0.5000 0.2454 0.2654 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.2111 -5.2110 0.0843 0.0967 4.1954 4.2411 4.7333 4.7525 9.2798 9.3057 10.3268 10.3975 10.5947 10.6701 13.9125 13.9884 k = 0.5000 0.2526 0.2552 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2191 -5.2190 0.0729 0.0831 4.2572 4.2941 4.7825 4.7945 9.2173 9.2394 10.3525 10.4113 10.5445 10.6047 13.8749 13.9383 k = 0.5000 0.2598 0.2449 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.2256 -5.2255 0.0637 0.0718 4.3079 4.3365 4.8260 4.8326 9.1619 9.1801 10.3752 10.4204 10.5087 10.5528 13.8418 13.8927 k = 0.5000 0.2670 0.2347 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.2308 -5.2307 0.0568 0.0627 4.3474 4.3682 4.8621 4.8651 9.1162 9.1302 10.3934 10.4225 10.4880 10.5143 13.8152 13.8535 k = 0.5000 0.2742 0.2245 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2344 -5.2344 0.0521 0.0560 4.3761 4.3897 4.8892 4.8901 9.0825 9.0921 10.4050 10.4187 10.4796 10.4895 13.7969 13.8224 k = 0.5000 0.2815 0.2143 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2367 -5.2366 0.0496 0.0516 4.3944 4.4011 4.9059 4.9060 9.0625 9.0674 10.4094 10.4142 10.4768 10.4781 13.7879 13.8007 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -5.2374 -5.2374 0.0495 0.0495 4.4026 4.4026 4.9115 4.9115 9.0574 9.0574 10.4112 10.4112 10.4758 10.4758 13.7891 13.7891 k = 0.5000 0.2887 0.2041 ( 2914 PWs) bands (ev): -94.5534 -94.5534 -5.2374 -5.2374 0.0495 0.0495 4.4026 4.4026 4.9115 4.9115 9.0574 9.0574 10.4112 10.4112 10.4758 10.4758 13.7891 13.7891 k = 0.4964 0.2866 0.2158 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2367 -5.2366 0.0496 0.0516 4.3945 4.4011 4.9060 4.9061 9.0624 9.0672 10.4095 10.4141 10.4773 10.4775 13.7879 13.8005 k = 0.4929 0.2846 0.2275 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2345 -5.2345 0.0520 0.0559 4.3766 4.3900 4.8899 4.8903 9.0819 9.0914 10.4068 10.4165 10.4839 10.4851 13.7966 13.8219 k = 0.4893 0.2825 0.2391 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.2309 -5.2308 0.0566 0.0625 4.3485 4.3690 4.8640 4.8651 9.1149 9.1287 10.4000 10.4145 10.5003 10.5026 13.8145 13.8524 k = 0.4857 0.2804 0.2508 ( 2922 PWs) bands (ev): -94.5534 -94.5534 -5.2259 -5.2258 0.0634 0.0713 4.3098 4.3377 4.8297 4.8322 9.1596 9.1772 10.3890 10.4071 10.5286 10.5313 13.8405 13.8909 k = 0.4821 0.2784 0.2624 ( 2923 PWs) bands (ev): -94.5534 -94.5534 -5.2195 -5.2193 0.0724 0.0824 4.2603 4.2958 4.7890 4.7933 9.2134 9.2340 10.3766 10.3971 10.5680 10.5706 13.8729 13.9358 k = 0.4786 0.2763 0.2741 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.2116 -5.2115 0.0836 0.0958 4.1996 4.2429 4.7437 4.7502 9.2729 9.2955 10.3667 10.3882 10.6173 10.6197 13.9097 13.9850 k = 0.4750 0.2742 0.2858 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.2025 -5.2023 0.0969 0.1114 4.1281 4.1789 4.6956 4.7044 9.3336 9.3567 10.3638 10.3849 10.6757 10.6779 13.9484 14.0360 k = 0.4714 0.2722 0.2974 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1919 -5.1918 0.1123 0.1292 4.0461 4.1040 4.6462 4.6572 9.3903 9.4119 10.3734 10.3920 10.7427 10.7446 13.9860 14.0858 k = 0.4679 0.2701 0.3091 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1802 -5.1800 0.1298 0.1492 3.9548 4.0192 4.5964 4.6092 9.4373 9.4553 10.4011 10.4150 10.8179 10.8195 14.0192 14.1309 k = 0.4643 0.2681 0.3208 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -5.1671 -5.1669 0.1494 0.1714 3.8552 3.9256 4.5467 4.5608 9.4694 9.4820 10.4511 10.4584 10.9007 10.9021 14.0444 14.1674 k = 0.4607 0.2660 0.3324 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.1529 -5.1527 0.1709 0.1958 3.7486 3.8245 4.4972 4.5122 9.4840 9.4902 10.5247 10.5251 10.9909 10.9921 14.0578 14.1911 k = 0.4571 0.2639 0.3441 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.1376 -5.1373 0.1944 0.2224 3.6363 3.7174 4.4480 4.4635 9.4811 9.4813 10.6132 10.6215 11.0880 11.0890 14.0556 14.1974 k = 0.4536 0.2619 0.3558 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.1211 -5.1209 0.2198 0.2511 3.5195 3.6056 4.3989 4.4148 9.4578 9.4636 10.7214 10.7367 11.1916 11.1924 14.0347 14.1826 k = 0.4500 0.2598 0.3674 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -5.1037 -5.1035 0.2470 0.2819 3.3994 3.4903 4.3500 4.3660 9.4238 9.4343 10.8454 10.8670 11.3015 11.3021 13.9931 14.1443 k = 0.4464 0.2577 0.3791 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -5.0854 -5.0851 0.2759 0.3148 3.2770 3.3728 4.3013 4.3173 9.3823 9.3965 10.9821 11.0090 11.4172 11.4176 13.9303 14.0818 k = 0.4429 0.2557 0.3908 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -5.0663 -5.0660 0.3064 0.3497 3.1531 3.2540 4.2529 4.2687 9.3357 9.3526 11.1284 11.1600 11.5384 11.5385 13.8474 13.9970 k = 0.4393 0.2536 0.4024 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.0464 -5.0461 0.3385 0.3866 3.0285 3.1349 4.2046 4.2204 9.2856 9.3047 11.2822 11.3180 11.6646 11.6647 13.7468 13.8929 k = 0.4357 0.2516 0.4141 ( 2924 PWs) bands (ev): -94.5534 -94.5534 -5.0259 -5.0256 0.3719 0.4254 2.9040 3.0162 4.1568 4.1723 9.2334 9.2543 11.4417 11.4812 11.7955 11.7957 13.6318 13.7734 k = 0.4321 0.2495 0.4257 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -5.0049 -5.0046 0.4065 0.4660 2.7803 2.8989 4.1095 4.1248 9.1802 9.2024 11.6053 11.6482 11.9309 11.9312 13.5054 13.6423 k = 0.4286 0.2474 0.4374 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.9835 -4.9832 0.4420 0.5084 2.6579 2.7837 4.0627 4.0779 9.1266 9.1498 11.7716 11.8175 12.0705 12.0706 13.3708 13.5032 k = 0.4250 0.2454 0.4491 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.9618 -4.9615 0.4783 0.5524 2.5375 2.6712 4.0167 4.0317 9.0733 9.0972 11.9395 11.9879 12.2131 12.2141 13.2311 13.3592 k = 0.4214 0.2433 0.4607 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.9400 -4.9398 0.5150 0.5979 2.4197 2.5624 3.9715 3.9864 9.0206 9.0451 12.1075 12.1575 12.3574 12.3606 13.0898 13.2135 k = 0.4179 0.2412 0.4724 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.9183 -4.9181 0.5518 0.6447 2.3050 2.4579 3.9274 3.9421 8.9689 8.9939 12.2739 12.3238 12.4982 12.5078 12.9542 13.0716 k = 0.4143 0.2392 0.4841 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8968 -4.8965 0.5882 0.6926 2.1940 2.3586 3.8843 3.8990 8.9185 8.9438 12.4340 12.4803 12.6072 12.6436 12.8572 12.9519 k = 0.4107 0.2371 0.4957 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8756 -4.8754 0.6236 0.7412 2.0875 2.2655 3.8425 3.8571 8.8697 8.8952 12.5256 12.5826 12.6407 12.7271 12.9041 12.9395 k = 0.4071 0.2351 0.5074 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.8550 -4.8548 0.6574 0.7900 1.9863 2.1794 3.8020 3.8165 8.8225 8.8481 12.4210 12.5142 12.7767 12.8427 13.0442 13.0655 k = 0.4036 0.2330 0.5191 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.8352 -4.8350 0.6888 0.8384 1.8914 2.1017 3.7630 3.7775 8.7772 8.8029 12.2802 12.3804 12.9273 12.9863 13.2038 13.2278 k = 0.4000 0.2309 0.5307 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.8163 -4.8161 0.7169 0.8853 1.8041 2.0334 3.7256 3.7400 8.7339 8.7596 12.1336 12.2351 13.0744 13.1298 13.3692 13.3990 k = 0.3964 0.2289 0.5424 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7986 -4.7984 0.7407 0.9293 1.7261 1.9757 3.6897 3.7042 8.6926 8.7183 11.9860 12.0873 13.2157 13.2689 13.5358 13.5722 k = 0.3929 0.2268 0.5541 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.7822 -4.7821 0.7594 0.9680 1.6601 1.9300 3.6557 3.6702 8.6535 8.6792 11.8390 11.9396 13.3497 13.4018 13.7000 13.7438 k = 0.3893 0.2248 0.5657 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -4.7674 -4.7673 0.7722 0.9984 1.6094 1.8970 3.6234 3.6380 8.6166 8.6422 11.6936 11.7933 13.4753 13.5272 13.8584 13.9098 k = 0.3857 0.2227 0.5774 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.7544 -4.7544 0.7789 1.0168 1.5779 1.8775 3.5931 3.6077 8.5820 8.6075 11.5501 11.6489 13.5913 13.6439 14.0059 14.0654 k = 0.3821 0.2206 0.5890 ( 2930 PWs) bands (ev): -94.5534 -94.5534 -4.7435 -4.7434 0.7797 1.0208 1.5682 1.8712 3.5647 3.5795 8.5496 8.5750 11.4090 11.5069 13.6965 13.7504 14.1364 14.2038 k = 0.3786 0.2186 0.6007 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7347 -4.7346 0.7754 1.0109 1.5801 1.8777 3.5383 3.5533 8.5196 8.5448 11.2707 11.3676 13.7896 13.8458 14.2429 14.3166 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7283 -4.7283 0.7673 0.9907 1.6101 1.8959 3.5141 3.5293 8.4919 8.5170 11.1353 11.2313 13.8697 13.9290 14.3208 14.3968 k = 0.6188-0.0830 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7202 -4.7202 0.7498 0.9492 1.6789 1.9412 3.4746 3.4902 8.4462 8.4710 10.9033 10.9977 13.9978 14.0635 14.4320 14.5071 k = 0.6125-0.0938 0.4082 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7137 -4.7136 0.7310 0.9085 1.7532 1.9941 3.4371 3.4531 8.4019 8.4263 10.6763 10.7690 14.1248 14.1974 14.5443 14.6172 k = 0.6062-0.1046 0.4082 ( 2940 PWs) bands (ev): -94.5534 -94.5534 -4.7084 -4.7084 0.7112 0.8691 1.8321 2.0537 3.4016 3.4181 8.3588 8.3829 10.4549 10.5458 14.2502 14.3301 14.6575 14.7269 k = 0.6000-0.1155 0.4082 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.7045 -4.7045 0.6909 0.8313 1.9146 2.1189 3.3684 3.3854 8.3169 8.3406 10.2398 10.3288 14.3737 14.4613 14.7713 14.8359 k = 0.5938-0.1263 0.4082 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.7016 -4.7016 0.6705 0.7953 1.9999 2.1886 3.3376 3.3551 8.2759 8.2992 10.0319 10.1189 14.4949 14.5903 14.8852 14.9440 k = 0.5875-0.1371 0.4082 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.6996 -4.6996 0.6504 0.7612 2.0870 2.2618 3.3093 3.3273 8.2358 8.2585 9.8322 9.9168 14.6134 14.7165 14.9988 15.0509 k = 0.5813-0.1479 0.4082 ( 2928 PWs) bands (ev): -94.5534 -94.5534 -4.6984 -4.6984 0.6308 0.7291 2.1751 2.3370 3.2836 3.3022 8.1961 8.2182 9.6416 9.7235 14.7288 14.8393 15.1115 15.1561 k = 0.5750-0.1588 0.4082 ( 2926 PWs) bands (ev): -94.5534 -94.5534 -4.6979 -4.6979 0.6120 0.6990 2.2631 2.4131 3.2610 3.2799 8.1566 8.1779 9.4614 9.5402 14.8407 14.9577 15.2227 15.2594 k = 0.5687-0.1696 0.4082 ( 2936 PWs) bands (ev): -94.5534 -94.5534 -4.6979 -4.6979 0.5942 0.6711 2.3498 2.4885 3.2417 3.2609 8.1169 8.1371 9.2930 9.3681 14.9487 15.0708 15.3314 15.3603 k = 0.5625-0.1804 0.4082 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6983 -4.6983 0.5778 0.6453 2.4340 2.5616 3.2262 3.2454 8.0766 8.0952 9.1378 9.2086 15.0524 15.1778 15.4368 15.4582 k = 0.5563-0.1912 0.4082 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.6991 -4.6990 0.5627 0.6216 2.5141 2.6306 3.2150 3.2337 8.0352 8.0518 8.9975 9.0631 15.1512 15.2775 15.5378 15.5523 k = 0.5500-0.2021 0.4082 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.7000 -4.7000 0.5492 0.6002 2.5887 2.6936 3.2088 3.2263 7.9924 8.0066 8.8735 8.9330 15.2444 15.3690 15.6333 15.6419 k = 0.5437-0.2129 0.4082 ( 2934 PWs) bands (ev): -94.5534 -94.5534 -4.7010 -4.7010 0.5374 0.5809 2.6560 2.7485 3.2082 3.2236 7.9484 7.9596 8.7670 8.8195 15.3316 15.4511 15.7219 15.7258 k = 0.5375-0.2237 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7021 -4.7021 0.5273 0.5639 2.7147 2.7936 3.2133 3.2257 7.9038 7.9118 8.6785 8.7232 15.4117 15.5229 15.8024 15.8029 k = 0.5312-0.2345 0.4082 ( 2932 PWs) bands (ev): -94.5534 -94.5534 -4.7031 -4.7031 0.5190 0.5490 2.7635 2.8282 3.2236 3.2323 7.8598 7.8649 8.6075 8.6441 15.4840 15.5835 15.8717 15.8735 k = 0.5250-0.2454 0.4082 ( 2942 PWs) bands (ev): -94.5534 -94.5534 -4.7040 -4.7040 0.5127 0.5364 2.8023 2.8526 3.2374 3.2424 7.8187 7.8213 8.5529 8.5815 15.5475 15.6318 15.9308 15.9337 k = 0.5188-0.2562 0.4082 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.7048 -4.7047 0.5084 0.5259 2.8316 2.8680 3.2519 3.2541 7.7829 7.7838 8.5134 8.5342 15.6012 15.6674 15.9788 15.9819 k = 0.5125-0.2670 0.4082 ( 2946 PWs) bands (ev): -94.5534 -94.5534 -4.7053 -4.7053 0.5060 0.5177 2.8526 2.8760 3.2645 3.2650 7.7550 7.7551 8.4873 8.5009 15.6439 15.6896 16.0145 16.0169 k = 0.5062-0.2778 0.4082 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7057 -4.7057 0.5058 0.5115 2.8667 2.8781 3.2728 3.2728 7.7370 7.7372 8.4734 8.4801 15.6748 15.6981 16.0366 16.0380 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -94.5534 -94.5534 -4.7058 -4.7058 0.5076 0.5076 2.8750 2.8750 3.2757 3.2757 7.7310 7.7310 8.4711 8.4711 15.6931 15.6931 16.0446 16.0446 Writing output data file BeTe.save init_run : 2.99s CPU 13.36s WALL ( 1 calls) electrons : 98.24s CPU 102.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.52s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 98.17s CPU 102.07s WALL ( 1 calls) v_of_rho : 0.30s CPU 0.89s WALL ( 1 calls) v_h : 0.00s CPU 0.08s WALL ( 1 calls) v_xc : 0.30s CPU 0.52s WALL ( 1 calls) newd : 0.26s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 375 calls) cegterg : 88.27s CPU 88.87s WALL ( 457 calls) Called by sum_band: Called by *egterg: h_psi : 55.80s CPU 59.20s WALL ( 8100 calls) s_psi : 2.24s CPU 2.94s WALL ( 8100 calls) g_psi : 0.08s CPU 0.17s WALL ( 7268 calls) cdiaghg : 17.93s CPU 16.75s WALL ( 7643 calls) cegterg:over : 7.73s CPU 6.01s WALL ( 7268 calls) cegterg:upda : 0.34s CPU 1.25s WALL ( 7268 calls) cegterg:last : 0.36s CPU 0.95s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 49.01s CPU 52.42s WALL ( 8100 calls) h_psi:vnl : 6.78s CPU 6.67s WALL ( 8100 calls) add_vuspsi : 0.83s CPU 2.19s WALL ( 8100 calls) General routines calbec : 5.92s CPU 4.32s WALL ( 8100 calls) fft : 0.35s CPU 1.39s WALL ( 19 calls) ffts : 0.02s CPU 0.06s WALL ( 4 calls) fftw : 45.85s CPU 47.57s WALL ( 384644 calls) interpolate : 0.07s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 1.42s WALL ( 750 calls) Parallel routines fft_scatter : 31.86s CPU 32.57s WALL ( 384667 calls) PWSCF : 2m 3.68s CPU 3m 3.03s WALL This run was terminated on: 9:14:46 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=