Program PWSCF v.5.4.0 starts on 28Mar2017 at 17: 7:26 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./TiS3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 1035 1035 158 Max 51 51 15 1037 1037 161 Sum 3629 3629 1043 74573 74573 11471 bravais-lattice index = 14 lattice parameter (alat) = 12.6992 a.u. unit-cell volume = 772.0027 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.699200 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.466986 celldm(5)= -0.466986 celldm(6)= -0.466986 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.466986 0.884265 0.000000 ) a(3) = ( -0.466986 -0.774725 0.426292 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.528107 2.055218 ) b(2) = ( 0.000000 1.130883 2.055218 ) b(3) = ( 0.000000 0.000000 2.345808 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0106511 -0.0176700 0.0045405), wk = 0.0031056 k( 3) = ( 0.0213022 -0.0353401 0.0090810), wk = 0.0031056 k( 4) = ( 0.0319533 -0.0530101 0.0136214), wk = 0.0031056 k( 5) = ( 0.0426044 -0.0706802 0.0181619), wk = 0.0031056 k( 6) = ( 0.0532555 -0.0883502 0.0227024), wk = 0.0031056 k( 7) = ( 0.0639065 -0.1060203 0.0272429), wk = 0.0031056 k( 8) = ( 0.0745576 -0.1236903 0.0317834), wk = 0.0031056 k( 9) = ( 0.0852087 -0.1413604 0.0363238), wk = 0.0031056 k( 10) = ( 0.0958598 -0.1590304 0.0408643), wk = 0.0031056 k( 11) = ( 0.1065109 -0.1767005 0.0454048), wk = 0.0031056 k( 12) = ( 0.1171620 -0.1943705 0.0499453), wk = 0.0031056 k( 13) = ( 0.1278131 -0.2120406 0.0544857), wk = 0.0031056 k( 14) = ( 0.1384642 -0.2297106 0.0590262), wk = 0.0031056 k( 15) = ( 0.1491153 -0.2473807 0.0635667), wk = 0.0031056 k( 16) = ( 0.1597664 -0.2650507 0.0681072), wk = 0.0031056 k( 17) = ( 0.1704174 -0.2827208 0.0726477), wk = 0.0031056 k( 18) = ( 0.1810685 -0.3003908 0.0771881), wk = 0.0031056 k( 19) = ( 0.1917196 -0.3180609 0.0817286), wk = 0.0031056 k( 20) = ( 0.2023707 -0.3357309 0.0862690), wk = 0.0031056 k( 21) = ( 0.2130218 -0.3534010 0.0908095), wk = 0.0031056 k( 22) = ( 0.2236729 -0.3710710 0.0953500), wk = 0.0031056 k( 23) = ( 0.2343240 -0.3887411 0.0998905), wk = 0.0031056 k( 24) = ( 0.2449751 -0.4064111 0.1044310), wk = 0.0031056 k( 25) = ( 0.2556261 -0.4240812 0.1089714), wk = 0.0031056 k( 26) = ( 0.2662772 -0.4417512 0.1135119), wk = 0.0031056 k( 27) = ( 0.2769283 -0.4594213 0.1180524), wk = 0.0031056 k( 28) = ( 0.2875794 -0.4770913 0.1225929), wk = 0.0031056 k( 29) = ( 0.2982305 -0.4947614 0.1271333), wk = 0.0031056 k( 30) = ( 0.3088816 -0.5124314 0.1316738), wk = 0.0031056 k( 31) = ( 0.3195327 -0.5301015 0.1362143), wk = 0.0031056 k( 32) = ( 0.3301838 -0.5477715 0.1407548), wk = 0.0031056 k( 33) = ( 0.3408349 -0.5654416 0.1452953), wk = 0.0031056 k( 34) = ( 0.3408349 -0.5654416 0.1452953), wk = 0.0031056 k( 35) = ( 0.3439558 -0.5602640 0.1654445), wk = 0.0031056 k( 36) = ( 0.3470766 -0.5550865 0.1855937), wk = 0.0031056 k( 37) = ( 0.3501975 -0.5499090 0.2057429), wk = 0.0031056 k( 38) = ( 0.3533184 -0.5447315 0.2258920), wk = 0.0031056 k( 39) = ( 0.3564393 -0.5395540 0.2460412), wk = 0.0031056 k( 40) = ( 0.3595602 -0.5343765 0.2661904), wk = 0.0031056 k( 41) = ( 0.3626811 -0.5291990 0.2863396), wk = 0.0031056 k( 42) = ( 0.3658019 -0.5240214 0.3064888), wk = 0.0031056 k( 43) = ( 0.3689228 -0.5188439 0.3266380), wk = 0.0031056 k( 44) = ( 0.3720437 -0.5136664 0.3467872), wk = 0.0031056 k( 45) = ( 0.3751646 -0.5084889 0.3669364), wk = 0.0031056 k( 46) = ( 0.3782855 -0.5033114 0.3870856), wk = 0.0031056 k( 47) = ( 0.3814064 -0.4981339 0.4072348), wk = 0.0031056 k( 48) = ( 0.3845273 -0.4929563 0.4273840), wk = 0.0031056 k( 49) = ( 0.3876481 -0.4877788 0.4475332), wk = 0.0031056 k( 50) = ( 0.3907690 -0.4826013 0.4676824), wk = 0.0031056 k( 51) = ( 0.3938899 -0.4774238 0.4878316), wk = 0.0031056 k( 52) = ( 0.3970108 -0.4722463 0.5079808), wk = 0.0031056 k( 53) = ( 0.4001317 -0.4670688 0.5281300), wk = 0.0031056 k( 54) = ( 0.4032526 -0.4618912 0.5482792), wk = 0.0031056 k( 55) = ( 0.4063735 -0.4567137 0.5684284), wk = 0.0031056 k( 56) = ( 0.4094943 -0.4515362 0.5885776), wk = 0.0031056 k( 57) = ( 0.4126152 -0.4463587 0.6087267), wk = 0.0031056 k( 58) = ( 0.4157361 -0.4411812 0.6288760), wk = 0.0031056 k( 59) = ( 0.4188570 -0.4360037 0.6490251), wk = 0.0031056 k( 60) = ( 0.4219779 -0.4308261 0.6691744), wk = 0.0031056 k( 61) = ( 0.4250988 -0.4256486 0.6893235), wk = 0.0031056 k( 62) = ( 0.4282197 -0.4204711 0.7094728), wk = 0.0031056 k( 63) = ( 0.4313405 -0.4152936 0.7296219), wk = 0.0031056 k( 64) = ( 0.4344614 -0.4101161 0.7497711), wk = 0.0031056 k( 65) = ( 0.4375823 -0.4049386 0.7699203), wk = 0.0031056 k( 66) = ( 0.4407032 -0.3997610 0.7900695), wk = 0.0031056 k( 67) = ( 0.4438241 -0.3945835 0.8102187), wk = 0.0031056 k( 68) = ( 0.4469450 -0.3894060 0.8303679), wk = 0.0031056 k( 69) = ( 0.4500658 -0.3842285 0.8505171), wk = 0.0031056 k( 70) = ( 0.4531867 -0.3790510 0.8706663), wk = 0.0031056 k( 71) = ( 0.4563076 -0.3738735 0.8908155), wk = 0.0031056 k( 72) = ( 0.4594285 -0.3686959 0.9109647), wk = 0.0031056 k( 73) = ( 0.4625494 -0.3635184 0.9311139), wk = 0.0031056 k( 74) = ( 0.4656703 -0.3583409 0.9512631), wk = 0.0031056 k( 75) = ( 0.4687911 -0.3531634 0.9714123), wk = 0.0031056 k( 76) = ( 0.4719120 -0.3479859 0.9915615), wk = 0.0031056 k( 77) = ( 0.4750329 -0.3428084 1.0117107), wk = 0.0031056 k( 78) = ( 0.4781538 -0.3376308 1.0318599), wk = 0.0031056 k( 79) = ( 0.4812747 -0.3324533 1.0520091), wk = 0.0031056 k( 80) = ( 0.4843956 -0.3272758 1.0721583), wk = 0.0031056 k( 81) = ( 0.4875165 -0.3220983 1.0923074), wk = 0.0031056 k( 82) = ( 0.4906374 -0.3169208 1.1124567), wk = 0.0031056 k( 83) = ( 0.4937582 -0.3117433 1.1326058), wk = 0.0031056 k( 84) = ( 0.4968791 -0.3065657 1.1527551), wk = 0.0031056 k( 85) = ( 0.5000000 -0.3013882 1.1729042), wk = 0.0031056 k( 86) = ( 0.5000000 -0.3013882 1.1729042), wk = 0.0031056 k( 87) = ( 0.4900522 -0.2825515 1.1729042), wk = 0.0031056 k( 88) = ( 0.4801044 -0.2637147 1.1729042), wk = 0.0031056 k( 89) = ( 0.4701565 -0.2448779 1.1729042), wk = 0.0031056 k( 90) = ( 0.4602087 -0.2260412 1.1729042), wk = 0.0031056 k( 91) = ( 0.4502609 -0.2072044 1.1729043), wk = 0.0031056 k( 92) = ( 0.4403131 -0.1883676 1.1729043), wk = 0.0031056 k( 93) = ( 0.4303653 -0.1695309 1.1729043), wk = 0.0031056 k( 94) = ( 0.4204174 -0.1506941 1.1729043), wk = 0.0031056 k( 95) = ( 0.4104696 -0.1318574 1.1729042), wk = 0.0031056 k( 96) = ( 0.4005218 -0.1130206 1.1729042), wk = 0.0031056 k( 97) = ( 0.3905740 -0.0941838 1.1729042), wk = 0.0031056 k( 98) = ( 0.3806261 -0.0753471 1.1729042), wk = 0.0031056 k( 99) = ( 0.3706783 -0.0565103 1.1729042), wk = 0.0031056 k( 100) = ( 0.3607305 -0.0376735 1.1729042), wk = 0.0031056 k( 101) = ( 0.3507827 -0.0188368 1.1729042), wk = 0.0031056 k( 102) = ( 0.3408349 -0.0000000 1.1729042), wk = 0.0031056 k( 103) = ( 0.3308871 0.0188368 1.1729042), wk = 0.0031056 k( 104) = ( 0.3209392 0.0376735 1.1729042), wk = 0.0031056 k( 105) = ( 0.3109914 0.0565103 1.1729042), wk = 0.0031056 k( 106) = ( 0.3010436 0.0753471 1.1729042), wk = 0.0031056 k( 107) = ( 0.2910958 0.0941838 1.1729042), wk = 0.0031056 k( 108) = ( 0.2811479 0.1130206 1.1729043), wk = 0.0031056 k( 109) = ( 0.2712001 0.1318574 1.1729043), wk = 0.0031056 k( 110) = ( 0.2612523 0.1506941 1.1729043), wk = 0.0031056 k( 111) = ( 0.2513045 0.1695309 1.1729043), wk = 0.0031056 k( 112) = ( 0.2413567 0.1883676 1.1729042), wk = 0.0031056 k( 113) = ( 0.2314088 0.2072044 1.1729042), wk = 0.0031056 k( 114) = ( 0.2214610 0.2260412 1.1729042), wk = 0.0031056 k( 115) = ( 0.2115132 0.2448779 1.1729042), wk = 0.0031056 k( 116) = ( 0.2015654 0.2637147 1.1729042), wk = 0.0031056 k( 117) = ( 0.1916176 0.2825515 1.1729042), wk = 0.0031056 k( 118) = ( 0.1816697 0.3013882 1.1729042), wk = 0.0031056 k( 119) = ( 0.1816697 0.3013882 1.1729042), wk = 0.0031056 k( 120) = ( 0.1785375 0.2961919 1.1526817), wk = 0.0031056 k( 121) = ( 0.1754053 0.2909955 1.1324593), wk = 0.0031056 k( 122) = ( 0.1722730 0.2857992 1.1122368), wk = 0.0031056 k( 123) = ( 0.1691408 0.2806028 1.0920143), wk = 0.0031056 k( 124) = ( 0.1660086 0.2754065 1.0717918), wk = 0.0031056 k( 125) = ( 0.1628763 0.2702101 1.0515693), wk = 0.0031056 k( 126) = ( 0.1597441 0.2650138 1.0313468), wk = 0.0031056 k( 127) = ( 0.1566118 0.2598175 1.0111244), wk = 0.0031056 k( 128) = ( 0.1534796 0.2546211 0.9909019), wk = 0.0031056 k( 129) = ( 0.1503474 0.2494247 0.9706794), wk = 0.0031056 k( 130) = ( 0.1472151 0.2442284 0.9504568), wk = 0.0031056 k( 131) = ( 0.1440829 0.2390321 0.9302344), wk = 0.0031056 k( 132) = ( 0.1409507 0.2338357 0.9100119), wk = 0.0031056 k( 133) = ( 0.1378184 0.2286393 0.8897894), wk = 0.0031056 k( 134) = ( 0.1346862 0.2234430 0.8695669), wk = 0.0031056 k( 135) = ( 0.1315540 0.2182467 0.8493444), wk = 0.0031056 k( 136) = ( 0.1284217 0.2130503 0.8291219), wk = 0.0031056 k( 137) = ( 0.1252895 0.2078540 0.8088995), wk = 0.0031056 k( 138) = ( 0.1221572 0.2026576 0.7886770), wk = 0.0031056 k( 139) = ( 0.1190250 0.1974613 0.7684545), wk = 0.0031056 k( 140) = ( 0.1158928 0.1922649 0.7482320), wk = 0.0031056 k( 141) = ( 0.1127605 0.1870686 0.7280095), wk = 0.0031056 k( 142) = ( 0.1096283 0.1818722 0.7077870), wk = 0.0031056 k( 143) = ( 0.1064960 0.1766759 0.6875645), wk = 0.0031056 k( 144) = ( 0.1033638 0.1714795 0.6673421), wk = 0.0031056 k( 145) = ( 0.1002316 0.1662832 0.6471196), wk = 0.0031056 k( 146) = ( 0.0970993 0.1610868 0.6268971), wk = 0.0031056 k( 147) = ( 0.0939671 0.1558905 0.6066746), wk = 0.0031056 k( 148) = ( 0.0908349 0.1506941 0.5864521), wk = 0.0031056 k( 149) = ( 0.0877026 0.1454978 0.5662296), wk = 0.0031056 k( 150) = ( 0.0845704 0.1403014 0.5460072), wk = 0.0031056 k( 151) = ( 0.0814382 0.1351051 0.5257847), wk = 0.0031056 k( 152) = ( 0.0783059 0.1299087 0.5055622), wk = 0.0031056 k( 153) = ( 0.0751737 0.1247124 0.4853397), wk = 0.0031056 k( 154) = ( 0.0720415 0.1195160 0.4651172), wk = 0.0031056 k( 155) = ( 0.0689092 0.1143197 0.4448947), wk = 0.0031056 k( 156) = ( 0.0657770 0.1091233 0.4246723), wk = 0.0031056 k( 157) = ( 0.0626447 0.1039270 0.4044497), wk = 0.0031056 k( 158) = ( 0.0595125 0.0987306 0.3842272), wk = 0.0031056 k( 159) = ( 0.0563803 0.0935343 0.3640047), wk = 0.0031056 k( 160) = ( 0.0532480 0.0883379 0.3437823), wk = 0.0031056 k( 161) = ( 0.0501158 0.0831416 0.3235598), wk = 0.0031056 k( 162) = ( 0.0469835 0.0779452 0.3033373), wk = 0.0031056 k( 163) = ( 0.0438513 0.0727489 0.2831148), wk = 0.0031056 k( 164) = ( 0.0407191 0.0675525 0.2628923), wk = 0.0031056 k( 165) = ( 0.0375868 0.0623562 0.2426698), wk = 0.0031056 k( 166) = ( 0.0344546 0.0571598 0.2224474), wk = 0.0031056 k( 167) = ( 0.0313224 0.0519635 0.2022249), wk = 0.0031056 k( 168) = ( 0.0281901 0.0467671 0.1820024), wk = 0.0031056 k( 169) = ( 0.0250579 0.0415708 0.1617799), wk = 0.0031056 k( 170) = ( 0.0219257 0.0363744 0.1415574), wk = 0.0031056 k( 171) = ( 0.0187934 0.0311781 0.1213349), wk = 0.0031056 k( 172) = ( 0.0156612 0.0259817 0.1011124), wk = 0.0031056 k( 173) = ( 0.0125290 0.0207854 0.0808900), wk = 0.0031056 k( 174) = ( 0.0093967 0.0155890 0.0606675), wk = 0.0031056 k( 175) = ( 0.0062645 0.0103927 0.0404449), wk = 0.0031056 k( 176) = ( 0.0031322 0.0051964 0.0202225), wk = 0.0031056 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 179) = ( 0.0178571 -0.0107639 0.0000000), wk = 0.0031056 k( 180) = ( 0.0357143 -0.0215277 0.0000000), wk = 0.0031056 k( 181) = ( 0.0535714 -0.0322916 0.0000000), wk = 0.0031056 k( 182) = ( 0.0714286 -0.0430555 0.0000000), wk = 0.0031056 k( 183) = ( 0.0892857 -0.0538193 0.0000000), wk = 0.0031056 k( 184) = ( 0.1071429 -0.0645832 0.0000000), wk = 0.0031056 k( 185) = ( 0.1250000 -0.0753471 0.0000000), wk = 0.0031056 k( 186) = ( 0.1428571 -0.0861109 0.0000000), wk = 0.0031056 k( 187) = ( 0.1607143 -0.0968748 0.0000000), wk = 0.0031056 k( 188) = ( 0.1785714 -0.1076387 0.0000000), wk = 0.0031056 k( 189) = ( 0.1964286 -0.1184025 0.0000000), wk = 0.0031056 k( 190) = ( 0.2142857 -0.1291664 0.0000000), wk = 0.0031056 k( 191) = ( 0.2321429 -0.1399303 0.0000000), wk = 0.0031056 k( 192) = ( 0.2500000 -0.1506941 0.0000000), wk = 0.0031056 k( 193) = ( 0.2678571 -0.1614580 0.0000000), wk = 0.0031056 k( 194) = ( 0.2857143 -0.1722219 0.0000000), wk = 0.0031056 k( 195) = ( 0.3035714 -0.1829857 0.0000000), wk = 0.0031056 k( 196) = ( 0.3214286 -0.1937496 0.0000000), wk = 0.0031056 k( 197) = ( 0.3392857 -0.2045134 0.0000000), wk = 0.0031056 k( 198) = ( 0.3571429 -0.2152773 0.0000000), wk = 0.0031056 k( 199) = ( 0.3750000 -0.2260412 0.0000000), wk = 0.0031056 k( 200) = ( 0.3928571 -0.2368050 0.0000000), wk = 0.0031056 k( 201) = ( 0.4107143 -0.2475689 0.0000000), wk = 0.0031056 k( 202) = ( 0.4285714 -0.2583328 0.0000000), wk = 0.0031056 k( 203) = ( 0.4464286 -0.2690966 0.0000000), wk = 0.0031056 k( 204) = ( 0.4642857 -0.2798605 0.0000000), wk = 0.0031056 k( 205) = ( 0.4821429 -0.2906244 0.0000000), wk = 0.0031056 k( 206) = ( 0.5000000 -0.3013882 0.0000000), wk = 0.0031056 k( 207) = ( 0.5000000 -0.3013882 0.0000000), wk = 0.0031056 k( 208) = ( 0.5099478 -0.2848849 -0.0090810), wk = 0.0031056 k( 209) = ( 0.5198956 -0.2683816 -0.0181619), wk = 0.0031056 k( 210) = ( 0.5298435 -0.2518782 -0.0272429), wk = 0.0031056 k( 211) = ( 0.5397913 -0.2353749 -0.0363238), wk = 0.0031056 k( 212) = ( 0.5497391 -0.2188716 -0.0454048), wk = 0.0031056 k( 213) = ( 0.5596869 -0.2023682 -0.0544857), wk = 0.0031056 k( 214) = ( 0.5696347 -0.1858649 -0.0635667), wk = 0.0031056 k( 215) = ( 0.5795826 -0.1693616 -0.0726477), wk = 0.0031056 k( 216) = ( 0.5895304 -0.1528582 -0.0817286), wk = 0.0031056 k( 217) = ( 0.5994782 -0.1363549 -0.0908095), wk = 0.0031056 k( 218) = ( 0.6094260 -0.1198516 -0.0998905), wk = 0.0031056 k( 219) = ( 0.6193739 -0.1033482 -0.1089714), wk = 0.0031056 k( 220) = ( 0.6293217 -0.0868449 -0.1180524), wk = 0.0031056 k( 221) = ( 0.6392695 -0.0703416 -0.1271333), wk = 0.0031056 k( 222) = ( 0.6492173 -0.0538383 -0.1362143), wk = 0.0031056 k( 223) = ( 0.6591651 -0.0373349 -0.1452953), wk = 0.0031056 k( 224) = ( 0.6591651 -0.0373349 -0.1452953), wk = 0.0031056 k( 225) = ( 0.6622860 -0.0321574 -0.1251461), wk = 0.0031056 k( 226) = ( 0.6654069 -0.0269799 -0.1049969), wk = 0.0031056 k( 227) = ( 0.6685278 -0.0218024 -0.0848477), wk = 0.0031056 k( 228) = ( 0.6716487 -0.0166249 -0.0646985), wk = 0.0031056 k( 229) = ( 0.6747696 -0.0114473 -0.0445493), wk = 0.0031056 k( 230) = ( 0.6778904 -0.0062698 -0.0244001), wk = 0.0031056 k( 231) = ( 0.6810113 -0.0010923 -0.0042509), wk = 0.0031056 k( 232) = ( 0.6841322 0.0040852 0.0158983), wk = 0.0031056 k( 233) = ( 0.6872531 0.0092627 0.0360475), wk = 0.0031056 k( 234) = ( 0.6903740 0.0144402 0.0561967), wk = 0.0031056 k( 235) = ( 0.6934949 0.0196178 0.0763459), wk = 0.0031056 k( 236) = ( 0.6966157 0.0247953 0.0964951), wk = 0.0031056 k( 237) = ( 0.6997366 0.0299728 0.1166443), wk = 0.0031056 k( 238) = ( 0.7028575 0.0351503 0.1367935), wk = 0.0031056 k( 239) = ( 0.7059784 0.0403278 0.1569426), wk = 0.0031056 k( 240) = ( 0.7090993 0.0455053 0.1770919), wk = 0.0031056 k( 241) = ( 0.7122202 0.0506828 0.1972410), wk = 0.0031056 k( 242) = ( 0.7153411 0.0558604 0.2173903), wk = 0.0031056 k( 243) = ( 0.7184619 0.0610379 0.2375394), wk = 0.0031056 k( 244) = ( 0.7215828 0.0662154 0.2576887), wk = 0.0031056 k( 245) = ( 0.7247037 0.0713929 0.2778378), wk = 0.0031056 k( 246) = ( 0.7278246 0.0765704 0.2979870), wk = 0.0031056 k( 247) = ( 0.7309455 0.0817479 0.3181362), wk = 0.0031056 k( 248) = ( 0.7340664 0.0869255 0.3382854), wk = 0.0031056 k( 249) = ( 0.7371872 0.0921030 0.3584346), wk = 0.0031056 k( 250) = ( 0.7403081 0.0972805 0.3785838), wk = 0.0031056 k( 251) = ( 0.7434290 0.1024580 0.3987330), wk = 0.0031056 k( 252) = ( 0.7465499 0.1076355 0.4188822), wk = 0.0031056 k( 253) = ( 0.7496708 0.1128130 0.4390314), wk = 0.0031056 k( 254) = ( 0.7527917 0.1179906 0.4591806), wk = 0.0031056 k( 255) = ( 0.7559126 0.1231681 0.4793298), wk = 0.0031056 k( 256) = ( 0.7590334 0.1283456 0.4994790), wk = 0.0031056 k( 257) = ( 0.7621543 0.1335231 0.5196282), wk = 0.0031056 k( 258) = ( 0.7652752 0.1387006 0.5397774), wk = 0.0031056 k( 259) = ( 0.7683961 0.1438781 0.5599266), wk = 0.0031056 k( 260) = ( 0.7715170 0.1490557 0.5800758), wk = 0.0031056 k( 261) = ( 0.7746379 0.1542332 0.6002250), wk = 0.0031056 k( 262) = ( 0.7777588 0.1594107 0.6203742), wk = 0.0031056 k( 263) = ( 0.7808796 0.1645882 0.6405233), wk = 0.0031056 k( 264) = ( 0.7840005 0.1697657 0.6606726), wk = 0.0031056 k( 265) = ( 0.7871214 0.1749432 0.6808217), wk = 0.0031056 k( 266) = ( 0.7902423 0.1801208 0.7009710), wk = 0.0031056 k( 267) = ( 0.7933632 0.1852983 0.7211201), wk = 0.0031056 k( 268) = ( 0.7964841 0.1904758 0.7412693), wk = 0.0031056 k( 269) = ( 0.7996049 0.1956533 0.7614185), wk = 0.0031056 k( 270) = ( 0.8027258 0.2008308 0.7815677), wk = 0.0031056 k( 271) = ( 0.8058467 0.2060083 0.8017169), wk = 0.0031056 k( 272) = ( 0.8089676 0.2111858 0.8218661), wk = 0.0031056 k( 273) = ( 0.8120885 0.2163634 0.8420153), wk = 0.0031056 k( 274) = ( 0.8152094 0.2215409 0.8621645), wk = 0.0031056 k( 275) = ( 0.8183303 0.2267184 0.8823137), wk = 0.0031056 k( 276) = ( 0.8183303 0.2267184 0.8823137), wk = 0.0031056 k( 277) = ( 0.7996049 0.2289146 0.8908605), wk = 0.0031056 k( 278) = ( 0.7808796 0.2311107 0.8994073), wk = 0.0031056 k( 279) = ( 0.7621543 0.2333069 0.9079541), wk = 0.0031056 k( 280) = ( 0.7434290 0.2355031 0.9165008), wk = 0.0031056 k( 281) = ( 0.7247037 0.2376993 0.9250476), wk = 0.0031056 k( 282) = ( 0.7059784 0.2398954 0.9335944), wk = 0.0031056 k( 283) = ( 0.6872531 0.2420916 0.9421412), wk = 0.0031056 k( 284) = ( 0.6685278 0.2442878 0.9506879), wk = 0.0031056 k( 285) = ( 0.6498025 0.2464839 0.9592347), wk = 0.0031056 k( 286) = ( 0.6310772 0.2486801 0.9677815), wk = 0.0031056 k( 287) = ( 0.6123519 0.2508763 0.9763283), wk = 0.0031056 k( 288) = ( 0.5936265 0.2530725 0.9848751), wk = 0.0031056 k( 289) = ( 0.5749012 0.2552686 0.9934219), wk = 0.0031056 k( 290) = ( 0.5561759 0.2574648 1.0019686), wk = 0.0031056 k( 291) = ( 0.5374506 0.2596610 1.0105154), wk = 0.0031056 k( 292) = ( 0.5187253 0.2618571 1.0190622), wk = 0.0031056 k( 293) = ( 0.5000000 0.2640533 1.0276090), wk = 0.0031056 k( 294) = ( 0.5000000 0.2640533 1.0276090), wk = 0.0031056 k( 295) = ( 0.5000000 0.2438590 1.0327981), wk = 0.0031056 k( 296) = ( 0.5000000 0.2236646 1.0379872), wk = 0.0031056 k( 297) = ( 0.5000000 0.2034703 1.0431763), wk = 0.0031056 k( 298) = ( 0.5000000 0.1832760 1.0483654), wk = 0.0031056 k( 299) = ( 0.5000000 0.1630816 1.0535545), wk = 0.0031056 k( 300) = ( 0.5000000 0.1428873 1.0587437), wk = 0.0031056 k( 301) = ( 0.5000000 0.1226929 1.0639328), wk = 0.0031056 k( 302) = ( 0.5000000 0.1024986 1.0691219), wk = 0.0031056 k( 303) = ( 0.5000000 0.0823042 1.0743110), wk = 0.0031056 k( 304) = ( 0.5000000 0.0621099 1.0795001), wk = 0.0031056 k( 305) = ( 0.5000000 0.0419156 1.0846892), wk = 0.0031056 k( 306) = ( 0.5000000 0.0217212 1.0898784), wk = 0.0031056 k( 307) = ( 0.5000000 0.0015269 1.0950675), wk = 0.0031056 k( 308) = ( 0.5000000 -0.0186675 1.1002566), wk = 0.0031056 k( 309) = ( 0.5000000 -0.0388618 1.1054457), wk = 0.0031056 k( 310) = ( 0.5000000 -0.0590561 1.1106348), wk = 0.0031056 k( 311) = ( 0.5000000 -0.0792505 1.1158239), wk = 0.0031056 k( 312) = ( 0.5000000 -0.0994448 1.1210131), wk = 0.0031056 k( 313) = ( 0.5000000 -0.1196392 1.1262022), wk = 0.0031056 k( 314) = ( 0.5000000 -0.1398335 1.1313913), wk = 0.0031056 k( 315) = ( 0.5000000 -0.1600278 1.1365804), wk = 0.0031056 k( 316) = ( 0.5000000 -0.1802222 1.1417695), wk = 0.0031056 k( 317) = ( 0.5000000 -0.2004165 1.1469587), wk = 0.0031056 k( 318) = ( 0.5000000 -0.2206109 1.1521478), wk = 0.0031056 k( 319) = ( 0.5000000 -0.2408052 1.1573369), wk = 0.0031056 k( 320) = ( 0.5000000 -0.2609996 1.1625260), wk = 0.0031056 k( 321) = ( 0.5000000 -0.2811939 1.1677151), wk = 0.0031056 k( 322) = ( 0.5000000 -0.3013882 1.1729042), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0106511 -0.0205989 0.0106511), wk = 0.0031056 k( 3) = ( 0.0213022 -0.0411978 0.0213022), wk = 0.0031056 k( 4) = ( 0.0319533 -0.0617967 0.0319533), wk = 0.0031056 k( 5) = ( 0.0426044 -0.0823956 0.0426044), wk = 0.0031056 k( 6) = ( 0.0532555 -0.1029946 0.0532555), wk = 0.0031056 k( 7) = ( 0.0639065 -0.1235935 0.0639065), wk = 0.0031056 k( 8) = ( 0.0745576 -0.1441924 0.0745576), wk = 0.0031056 k( 9) = ( 0.0852087 -0.1647913 0.0852087), wk = 0.0031056 k( 10) = ( 0.0958598 -0.1853902 0.0958598), wk = 0.0031056 k( 11) = ( 0.1065109 -0.2059891 0.1065109), wk = 0.0031056 k( 12) = ( 0.1171620 -0.2265880 0.1171620), wk = 0.0031056 k( 13) = ( 0.1278131 -0.2471869 0.1278131), wk = 0.0031056 k( 14) = ( 0.1384642 -0.2677858 0.1384642), wk = 0.0031056 k( 15) = ( 0.1491153 -0.2883847 0.1491153), wk = 0.0031056 k( 16) = ( 0.1597664 -0.3089836 0.1597664), wk = 0.0031056 k( 17) = ( 0.1704174 -0.3295826 0.1704174), wk = 0.0031056 k( 18) = ( 0.1810685 -0.3501815 0.1810685), wk = 0.0031056 k( 19) = ( 0.1917196 -0.3707804 0.1917196), wk = 0.0031056 k( 20) = ( 0.2023707 -0.3913793 0.2023707), wk = 0.0031056 k( 21) = ( 0.2130218 -0.4119782 0.2130218), wk = 0.0031056 k( 22) = ( 0.2236729 -0.4325771 0.2236729), wk = 0.0031056 k( 23) = ( 0.2343240 -0.4531760 0.2343240), wk = 0.0031056 k( 24) = ( 0.2449751 -0.4737749 0.2449751), wk = 0.0031056 k( 25) = ( 0.2556261 -0.4943739 0.2556261), wk = 0.0031056 k( 26) = ( 0.2662772 -0.5149728 0.2662772), wk = 0.0031056 k( 27) = ( 0.2769283 -0.5355717 0.2769283), wk = 0.0031056 k( 28) = ( 0.2875794 -0.5561706 0.2875794), wk = 0.0031056 k( 29) = ( 0.2982305 -0.5767695 0.2982305), wk = 0.0031056 k( 30) = ( 0.3088816 -0.5973684 0.3088816), wk = 0.0031056 k( 31) = ( 0.3195327 -0.6179673 0.3195327), wk = 0.0031056 k( 32) = ( 0.3301838 -0.6385662 0.3301838), wk = 0.0031056 k( 33) = ( 0.3408349 -0.6591651 0.3408349), wk = 0.0031056 k( 34) = ( 0.3408349 -0.6591651 0.3408349), wk = 0.0031056 k( 35) = ( 0.3439558 -0.6560442 0.3439558), wk = 0.0031056 k( 36) = ( 0.3470766 -0.6529234 0.3470766), wk = 0.0031056 k( 37) = ( 0.3501975 -0.6498025 0.3501975), wk = 0.0031056 k( 38) = ( 0.3533184 -0.6466816 0.3533184), wk = 0.0031056 k( 39) = ( 0.3564393 -0.6435607 0.3564393), wk = 0.0031056 k( 40) = ( 0.3595602 -0.6404398 0.3595602), wk = 0.0031056 k( 41) = ( 0.3626811 -0.6373189 0.3626811), wk = 0.0031056 k( 42) = ( 0.3658019 -0.6341980 0.3658020), wk = 0.0031056 k( 43) = ( 0.3689228 -0.6310772 0.3689228), wk = 0.0031056 k( 44) = ( 0.3720437 -0.6279563 0.3720437), wk = 0.0031056 k( 45) = ( 0.3751646 -0.6248354 0.3751646), wk = 0.0031056 k( 46) = ( 0.3782855 -0.6217145 0.3782855), wk = 0.0031056 k( 47) = ( 0.3814064 -0.6185936 0.3814064), wk = 0.0031056 k( 48) = ( 0.3845273 -0.6154727 0.3845273), wk = 0.0031056 k( 49) = ( 0.3876481 -0.6123519 0.3876481), wk = 0.0031056 k( 50) = ( 0.3907690 -0.6092310 0.3907690), wk = 0.0031056 k( 51) = ( 0.3938899 -0.6061101 0.3938899), wk = 0.0031056 k( 52) = ( 0.3970108 -0.6029892 0.3970108), wk = 0.0031056 k( 53) = ( 0.4001317 -0.5998683 0.4001317), wk = 0.0031056 k( 54) = ( 0.4032526 -0.5967474 0.4032526), wk = 0.0031056 k( 55) = ( 0.4063735 -0.5936265 0.4063735), wk = 0.0031056 k( 56) = ( 0.4094943 -0.5905057 0.4094943), wk = 0.0031056 k( 57) = ( 0.4126152 -0.5873848 0.4126152), wk = 0.0031056 k( 58) = ( 0.4157361 -0.5842639 0.4157361), wk = 0.0031056 k( 59) = ( 0.4188570 -0.5811430 0.4188570), wk = 0.0031056 k( 60) = ( 0.4219779 -0.5780221 0.4219779), wk = 0.0031056 k( 61) = ( 0.4250988 -0.5749012 0.4250988), wk = 0.0031056 k( 62) = ( 0.4282197 -0.5717804 0.4282197), wk = 0.0031056 k( 63) = ( 0.4313405 -0.5686595 0.4313405), wk = 0.0031056 k( 64) = ( 0.4344614 -0.5655386 0.4344614), wk = 0.0031056 k( 65) = ( 0.4375823 -0.5624177 0.4375823), wk = 0.0031056 k( 66) = ( 0.4407032 -0.5592968 0.4407032), wk = 0.0031056 k( 67) = ( 0.4438241 -0.5561759 0.4438241), wk = 0.0031056 k( 68) = ( 0.4469450 -0.5530550 0.4469450), wk = 0.0031056 k( 69) = ( 0.4500658 -0.5499342 0.4500658), wk = 0.0031056 k( 70) = ( 0.4531867 -0.5468133 0.4531867), wk = 0.0031056 k( 71) = ( 0.4563076 -0.5436924 0.4563076), wk = 0.0031056 k( 72) = ( 0.4594285 -0.5405715 0.4594285), wk = 0.0031056 k( 73) = ( 0.4625494 -0.5374506 0.4625494), wk = 0.0031056 k( 74) = ( 0.4656703 -0.5343297 0.4656703), wk = 0.0031056 k( 75) = ( 0.4687911 -0.5312088 0.4687912), wk = 0.0031056 k( 76) = ( 0.4719120 -0.5280880 0.4719120), wk = 0.0031056 k( 77) = ( 0.4750329 -0.5249671 0.4750329), wk = 0.0031056 k( 78) = ( 0.4781538 -0.5218462 0.4781538), wk = 0.0031056 k( 79) = ( 0.4812747 -0.5187253 0.4812747), wk = 0.0031056 k( 80) = ( 0.4843956 -0.5156044 0.4843956), wk = 0.0031056 k( 81) = ( 0.4875165 -0.5124835 0.4875165), wk = 0.0031056 k( 82) = ( 0.4906374 -0.5093627 0.4906374), wk = 0.0031056 k( 83) = ( 0.4937582 -0.5062418 0.4937582), wk = 0.0031056 k( 84) = ( 0.4968791 -0.5031209 0.4968791), wk = 0.0031056 k( 85) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0031056 k( 86) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0031056 k( 87) = ( 0.4900522 -0.4786978 0.4900522), wk = 0.0031056 k( 88) = ( 0.4801044 -0.4573956 0.4801044), wk = 0.0031056 k( 89) = ( 0.4701565 -0.4360935 0.4701565), wk = 0.0031056 k( 90) = ( 0.4602087 -0.4147913 0.4602087), wk = 0.0031056 k( 91) = ( 0.4502609 -0.3934891 0.4502609), wk = 0.0031056 k( 92) = ( 0.4403131 -0.3721869 0.4403131), wk = 0.0031056 k( 93) = ( 0.4303653 -0.3508847 0.4303653), wk = 0.0031056 k( 94) = ( 0.4204174 -0.3295826 0.4204174), wk = 0.0031056 k( 95) = ( 0.4104696 -0.3082804 0.4104696), wk = 0.0031056 k( 96) = ( 0.4005218 -0.2869782 0.4005218), wk = 0.0031056 k( 97) = ( 0.3905740 -0.2656760 0.3905740), wk = 0.0031056 k( 98) = ( 0.3806261 -0.2443739 0.3806262), wk = 0.0031056 k( 99) = ( 0.3706783 -0.2230717 0.3706783), wk = 0.0031056 k( 100) = ( 0.3607305 -0.2017695 0.3607305), wk = 0.0031056 k( 101) = ( 0.3507827 -0.1804673 0.3507827), wk = 0.0031056 k( 102) = ( 0.3408349 -0.1591651 0.3408349), wk = 0.0031056 k( 103) = ( 0.3308871 -0.1378630 0.3308871), wk = 0.0031056 k( 104) = ( 0.3209392 -0.1165608 0.3209392), wk = 0.0031056 k( 105) = ( 0.3109914 -0.0952586 0.3109914), wk = 0.0031056 k( 106) = ( 0.3010436 -0.0739564 0.3010436), wk = 0.0031056 k( 107) = ( 0.2910958 -0.0526542 0.2910958), wk = 0.0031056 k( 108) = ( 0.2811479 -0.0313521 0.2811479), wk = 0.0031056 k( 109) = ( 0.2712001 -0.0100499 0.2712001), wk = 0.0031056 k( 110) = ( 0.2612523 0.0112523 0.2612523), wk = 0.0031056 k( 111) = ( 0.2513045 0.0325545 0.2513045), wk = 0.0031056 k( 112) = ( 0.2413567 0.0538567 0.2413567), wk = 0.0031056 k( 113) = ( 0.2314088 0.0751588 0.2314088), wk = 0.0031056 k( 114) = ( 0.2214610 0.0964610 0.2214610), wk = 0.0031056 k( 115) = ( 0.2115132 0.1177632 0.2115132), wk = 0.0031056 k( 116) = ( 0.2015654 0.1390654 0.2015654), wk = 0.0031056 k( 117) = ( 0.1916176 0.1603676 0.1916176), wk = 0.0031056 k( 118) = ( 0.1816697 0.1816697 0.1816697), wk = 0.0031056 k( 119) = ( 0.1816697 0.1816697 0.1816697), wk = 0.0031056 k( 120) = ( 0.1785375 0.1785375 0.1785375), wk = 0.0031056 k( 121) = ( 0.1754053 0.1754053 0.1754053), wk = 0.0031056 k( 122) = ( 0.1722730 0.1722730 0.1722730), wk = 0.0031056 k( 123) = ( 0.1691408 0.1691408 0.1691408), wk = 0.0031056 k( 124) = ( 0.1660086 0.1660086 0.1660086), wk = 0.0031056 k( 125) = ( 0.1628763 0.1628763 0.1628763), wk = 0.0031056 k( 126) = ( 0.1597441 0.1597441 0.1597441), wk = 0.0031056 k( 127) = ( 0.1566118 0.1566119 0.1566118), wk = 0.0031056 k( 128) = ( 0.1534796 0.1534796 0.1534796), wk = 0.0031056 k( 129) = ( 0.1503474 0.1503474 0.1503474), wk = 0.0031056 k( 130) = ( 0.1472151 0.1472151 0.1472151), wk = 0.0031056 k( 131) = ( 0.1440829 0.1440829 0.1440829), wk = 0.0031056 k( 132) = ( 0.1409507 0.1409507 0.1409507), wk = 0.0031056 k( 133) = ( 0.1378184 0.1378184 0.1378184), wk = 0.0031056 k( 134) = ( 0.1346862 0.1346862 0.1346862), wk = 0.0031056 k( 135) = ( 0.1315540 0.1315540 0.1315539), wk = 0.0031056 k( 136) = ( 0.1284217 0.1284217 0.1284217), wk = 0.0031056 k( 137) = ( 0.1252895 0.1252895 0.1252895), wk = 0.0031056 k( 138) = ( 0.1221572 0.1221572 0.1221572), wk = 0.0031056 k( 139) = ( 0.1190250 0.1190250 0.1190250), wk = 0.0031056 k( 140) = ( 0.1158928 0.1158928 0.1158928), wk = 0.0031056 k( 141) = ( 0.1127605 0.1127605 0.1127605), wk = 0.0031056 k( 142) = ( 0.1096283 0.1096283 0.1096283), wk = 0.0031056 k( 143) = ( 0.1064960 0.1064960 0.1064961), wk = 0.0031056 k( 144) = ( 0.1033638 0.1033638 0.1033638), wk = 0.0031056 k( 145) = ( 0.1002316 0.1002316 0.1002316), wk = 0.0031056 k( 146) = ( 0.0970993 0.0970993 0.0970993), wk = 0.0031056 k( 147) = ( 0.0939671 0.0939671 0.0939671), wk = 0.0031056 k( 148) = ( 0.0908349 0.0908349 0.0908349), wk = 0.0031056 k( 149) = ( 0.0877026 0.0877026 0.0877026), wk = 0.0031056 k( 150) = ( 0.0845704 0.0845704 0.0845704), wk = 0.0031056 k( 151) = ( 0.0814382 0.0814382 0.0814382), wk = 0.0031056 k( 152) = ( 0.0783059 0.0783059 0.0783059), wk = 0.0031056 k( 153) = ( 0.0751737 0.0751737 0.0751737), wk = 0.0031056 k( 154) = ( 0.0720415 0.0720415 0.0720415), wk = 0.0031056 k( 155) = ( 0.0689092 0.0689092 0.0689092), wk = 0.0031056 k( 156) = ( 0.0657770 0.0657770 0.0657770), wk = 0.0031056 k( 157) = ( 0.0626447 0.0626447 0.0626447), wk = 0.0031056 k( 158) = ( 0.0595125 0.0595125 0.0595125), wk = 0.0031056 k( 159) = ( 0.0563803 0.0563803 0.0563803), wk = 0.0031056 k( 160) = ( 0.0532480 0.0532480 0.0532480), wk = 0.0031056 k( 161) = ( 0.0501158 0.0501158 0.0501158), wk = 0.0031056 k( 162) = ( 0.0469835 0.0469835 0.0469836), wk = 0.0031056 k( 163) = ( 0.0438513 0.0438513 0.0438513), wk = 0.0031056 k( 164) = ( 0.0407191 0.0407191 0.0407191), wk = 0.0031056 k( 165) = ( 0.0375868 0.0375868 0.0375868), wk = 0.0031056 k( 166) = ( 0.0344546 0.0344546 0.0344546), wk = 0.0031056 k( 167) = ( 0.0313224 0.0313224 0.0313224), wk = 0.0031056 k( 168) = ( 0.0281901 0.0281901 0.0281901), wk = 0.0031056 k( 169) = ( 0.0250579 0.0250579 0.0250579), wk = 0.0031056 k( 170) = ( 0.0219257 0.0219257 0.0219257), wk = 0.0031056 k( 171) = ( 0.0187934 0.0187934 0.0187934), wk = 0.0031056 k( 172) = ( 0.0156612 0.0156612 0.0156612), wk = 0.0031056 k( 173) = ( 0.0125290 0.0125290 0.0125290), wk = 0.0031056 k( 174) = ( 0.0093967 0.0093967 0.0093967), wk = 0.0031056 k( 175) = ( 0.0062645 0.0062645 0.0062645), wk = 0.0031056 k( 176) = ( 0.0031322 0.0031322 0.0031322), wk = 0.0031056 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 179) = ( 0.0178571 -0.0178571 -0.0000000), wk = 0.0031056 k( 180) = ( 0.0357143 -0.0357143 -0.0000000), wk = 0.0031056 k( 181) = ( 0.0535714 -0.0535714 0.0000000), wk = 0.0031056 k( 182) = ( 0.0714286 -0.0714286 0.0000000), wk = 0.0031056 k( 183) = ( 0.0892857 -0.0892857 -0.0000000), wk = 0.0031056 k( 184) = ( 0.1071429 -0.1071429 0.0000000), wk = 0.0031056 k( 185) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0031056 k( 186) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0031056 k( 187) = ( 0.1607143 -0.1607143 0.0000000), wk = 0.0031056 k( 188) = ( 0.1785714 -0.1785714 -0.0000000), wk = 0.0031056 k( 189) = ( 0.1964286 -0.1964286 0.0000000), wk = 0.0031056 k( 190) = ( 0.2142857 -0.2142857 0.0000000), wk = 0.0031056 k( 191) = ( 0.2321429 -0.2321429 -0.0000000), wk = 0.0031056 k( 192) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0031056 k( 193) = ( 0.2678571 -0.2678571 0.0000000), wk = 0.0031056 k( 194) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0031056 k( 195) = ( 0.3035714 -0.3035714 0.0000000), wk = 0.0031056 k( 196) = ( 0.3214286 -0.3214286 -0.0000000), wk = 0.0031056 k( 197) = ( 0.3392857 -0.3392857 -0.0000000), wk = 0.0031056 k( 198) = ( 0.3571429 -0.3571429 -0.0000000), wk = 0.0031056 k( 199) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0031056 k( 200) = ( 0.3928571 -0.3928571 0.0000000), wk = 0.0031056 k( 201) = ( 0.4107143 -0.4107143 0.0000000), wk = 0.0031056 k( 202) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0031056 k( 203) = ( 0.4464286 -0.4464286 0.0000000), wk = 0.0031056 k( 204) = ( 0.4642857 -0.4642857 0.0000000), wk = 0.0031056 k( 205) = ( 0.4821429 -0.4821429 -0.0000000), wk = 0.0031056 k( 206) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0031056 k( 207) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0031056 k( 208) = ( 0.5099478 -0.4900522 -0.0213022), wk = 0.0031056 k( 209) = ( 0.5198956 -0.4801044 -0.0426044), wk = 0.0031056 k( 210) = ( 0.5298435 -0.4701565 -0.0639065), wk = 0.0031056 k( 211) = ( 0.5397913 -0.4602087 -0.0852087), wk = 0.0031056 k( 212) = ( 0.5497391 -0.4502609 -0.1065109), wk = 0.0031056 k( 213) = ( 0.5596869 -0.4403131 -0.1278131), wk = 0.0031056 k( 214) = ( 0.5696347 -0.4303653 -0.1491153), wk = 0.0031056 k( 215) = ( 0.5795826 -0.4204174 -0.1704174), wk = 0.0031056 k( 216) = ( 0.5895304 -0.4104696 -0.1917196), wk = 0.0031056 k( 217) = ( 0.5994782 -0.4005218 -0.2130218), wk = 0.0031056 k( 218) = ( 0.6094260 -0.3905740 -0.2343240), wk = 0.0031056 k( 219) = ( 0.6193739 -0.3806261 -0.2556261), wk = 0.0031056 k( 220) = ( 0.6293217 -0.3706783 -0.2769283), wk = 0.0031056 k( 221) = ( 0.6392695 -0.3607305 -0.2982305), wk = 0.0031056 k( 222) = ( 0.6492173 -0.3507827 -0.3195327), wk = 0.0031056 k( 223) = ( 0.6591651 -0.3408349 -0.3408349), wk = 0.0031056 k( 224) = ( 0.6591651 -0.3408349 -0.3408349), wk = 0.0031056 k( 225) = ( 0.6622860 -0.3377140 -0.3377140), wk = 0.0031056 k( 226) = ( 0.6654069 -0.3345931 -0.3345931), wk = 0.0031056 k( 227) = ( 0.6685278 -0.3314722 -0.3314722), wk = 0.0031056 k( 228) = ( 0.6716487 -0.3283513 -0.3283513), wk = 0.0031056 k( 229) = ( 0.6747696 -0.3252305 -0.3252305), wk = 0.0031056 k( 230) = ( 0.6778904 -0.3221096 -0.3221096), wk = 0.0031056 k( 231) = ( 0.6810113 -0.3189887 -0.3189887), wk = 0.0031056 k( 232) = ( 0.6841322 -0.3158678 -0.3158678), wk = 0.0031056 k( 233) = ( 0.6872531 -0.3127469 -0.3127469), wk = 0.0031056 k( 234) = ( 0.6903740 -0.3096260 -0.3096260), wk = 0.0031056 k( 235) = ( 0.6934949 -0.3065051 -0.3065051), wk = 0.0031056 k( 236) = ( 0.6966157 -0.3033843 -0.3033843), wk = 0.0031056 k( 237) = ( 0.6997366 -0.3002634 -0.3002634), wk = 0.0031056 k( 238) = ( 0.7028575 -0.2971425 -0.2971425), wk = 0.0031056 k( 239) = ( 0.7059784 -0.2940216 -0.2940216), wk = 0.0031056 k( 240) = ( 0.7090993 -0.2909007 -0.2909007), wk = 0.0031056 k( 241) = ( 0.7122202 -0.2877798 -0.2877798), wk = 0.0031056 k( 242) = ( 0.7153411 -0.2846589 -0.2846589), wk = 0.0031056 k( 243) = ( 0.7184619 -0.2815381 -0.2815381), wk = 0.0031056 k( 244) = ( 0.7215828 -0.2784172 -0.2784172), wk = 0.0031056 k( 245) = ( 0.7247037 -0.2752963 -0.2752963), wk = 0.0031056 k( 246) = ( 0.7278246 -0.2721754 -0.2721754), wk = 0.0031056 k( 247) = ( 0.7309455 -0.2690545 -0.2690545), wk = 0.0031056 k( 248) = ( 0.7340664 -0.2659336 -0.2659336), wk = 0.0031056 k( 249) = ( 0.7371872 -0.2628127 -0.2628127), wk = 0.0031056 k( 250) = ( 0.7403081 -0.2596919 -0.2596919), wk = 0.0031056 k( 251) = ( 0.7434290 -0.2565710 -0.2565710), wk = 0.0031056 k( 252) = ( 0.7465499 -0.2534501 -0.2534501), wk = 0.0031056 k( 253) = ( 0.7496708 -0.2503292 -0.2503292), wk = 0.0031056 k( 254) = ( 0.7527917 -0.2472083 -0.2472083), wk = 0.0031056 k( 255) = ( 0.7559126 -0.2440874 -0.2440874), wk = 0.0031056 k( 256) = ( 0.7590334 -0.2409666 -0.2409666), wk = 0.0031056 k( 257) = ( 0.7621543 -0.2378457 -0.2378457), wk = 0.0031056 k( 258) = ( 0.7652752 -0.2347248 -0.2347248), wk = 0.0031056 k( 259) = ( 0.7683961 -0.2316039 -0.2316039), wk = 0.0031056 k( 260) = ( 0.7715170 -0.2284830 -0.2284830), wk = 0.0031056 k( 261) = ( 0.7746379 -0.2253621 -0.2253621), wk = 0.0031056 k( 262) = ( 0.7777588 -0.2222412 -0.2222412), wk = 0.0031056 k( 263) = ( 0.7808796 -0.2191204 -0.2191204), wk = 0.0031056 k( 264) = ( 0.7840005 -0.2159995 -0.2159995), wk = 0.0031056 k( 265) = ( 0.7871214 -0.2128786 -0.2128786), wk = 0.0031056 k( 266) = ( 0.7902423 -0.2097577 -0.2097577), wk = 0.0031056 k( 267) = ( 0.7933632 -0.2066368 -0.2066368), wk = 0.0031056 k( 268) = ( 0.7964841 -0.2035159 -0.2035159), wk = 0.0031056 k( 269) = ( 0.7996049 -0.2003951 -0.2003951), wk = 0.0031056 k( 270) = ( 0.8027258 -0.1972742 -0.1972742), wk = 0.0031056 k( 271) = ( 0.8058467 -0.1941533 -0.1941533), wk = 0.0031056 k( 272) = ( 0.8089676 -0.1910324 -0.1910324), wk = 0.0031056 k( 273) = ( 0.8120885 -0.1879115 -0.1879115), wk = 0.0031056 k( 274) = ( 0.8152094 -0.1847906 -0.1847906), wk = 0.0031056 k( 275) = ( 0.8183303 -0.1816697 -0.1816697), wk = 0.0031056 k( 276) = ( 0.8183303 -0.1816697 -0.1816697), wk = 0.0031056 k( 277) = ( 0.7996049 -0.1709833 -0.1709833), wk = 0.0031056 k( 278) = ( 0.7808796 -0.1602968 -0.1602968), wk = 0.0031056 k( 279) = ( 0.7621543 -0.1496104 -0.1496104), wk = 0.0031056 k( 280) = ( 0.7434290 -0.1389239 -0.1389239), wk = 0.0031056 k( 281) = ( 0.7247037 -0.1282375 -0.1282375), wk = 0.0031056 k( 282) = ( 0.7059784 -0.1175510 -0.1175510), wk = 0.0031056 k( 283) = ( 0.6872531 -0.1068646 -0.1068646), wk = 0.0031056 k( 284) = ( 0.6685278 -0.0961781 -0.0961781), wk = 0.0031056 k( 285) = ( 0.6498025 -0.0854916 -0.0854916), wk = 0.0031056 k( 286) = ( 0.6310772 -0.0748052 -0.0748052), wk = 0.0031056 k( 287) = ( 0.6123519 -0.0641187 -0.0641187), wk = 0.0031056 k( 288) = ( 0.5936265 -0.0534323 -0.0534323), wk = 0.0031056 k( 289) = ( 0.5749012 -0.0427458 -0.0427458), wk = 0.0031056 k( 290) = ( 0.5561759 -0.0320594 -0.0320594), wk = 0.0031056 k( 291) = ( 0.5374506 -0.0213729 -0.0213729), wk = 0.0031056 k( 292) = ( 0.5187253 -0.0106865 -0.0106865), wk = 0.0031056 k( 293) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031056 k( 294) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031056 k( 295) = ( 0.5000000 -0.0178571 0.0178571), wk = 0.0031056 k( 296) = ( 0.5000000 -0.0357143 0.0357143), wk = 0.0031056 k( 297) = ( 0.5000000 -0.0535714 0.0535714), wk = 0.0031056 k( 298) = ( 0.5000000 -0.0714286 0.0714286), wk = 0.0031056 k( 299) = ( 0.5000000 -0.0892857 0.0892857), wk = 0.0031056 k( 300) = ( 0.5000000 -0.1071429 0.1071429), wk = 0.0031056 k( 301) = ( 0.5000000 -0.1250000 0.1250000), wk = 0.0031056 k( 302) = ( 0.5000000 -0.1428571 0.1428571), wk = 0.0031056 k( 303) = ( 0.5000000 -0.1607143 0.1607143), wk = 0.0031056 k( 304) = ( 0.5000000 -0.1785714 0.1785714), wk = 0.0031056 k( 305) = ( 0.5000000 -0.1964286 0.1964286), wk = 0.0031056 k( 306) = ( 0.5000000 -0.2142857 0.2142857), wk = 0.0031056 k( 307) = ( 0.5000000 -0.2321429 0.2321429), wk = 0.0031056 k( 308) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0031056 k( 309) = ( 0.5000000 -0.2678571 0.2678571), wk = 0.0031056 k( 310) = ( 0.5000000 -0.2857143 0.2857143), wk = 0.0031056 k( 311) = ( 0.5000000 -0.3035714 0.3035714), wk = 0.0031056 k( 312) = ( 0.5000000 -0.3214286 0.3214286), wk = 0.0031056 k( 313) = ( 0.5000000 -0.3392857 0.3392857), wk = 0.0031056 k( 314) = ( 0.5000000 -0.3571429 0.3571429), wk = 0.0031056 k( 315) = ( 0.5000000 -0.3750000 0.3750000), wk = 0.0031056 k( 316) = ( 0.5000000 -0.3928571 0.3928571), wk = 0.0031056 k( 317) = ( 0.5000000 -0.4107143 0.4107143), wk = 0.0031056 k( 318) = ( 0.5000000 -0.4285714 0.4285714), wk = 0.0031056 k( 319) = ( 0.5000000 -0.4464286 0.4464286), wk = 0.0031056 k( 320) = ( 0.5000000 -0.4642857 0.4642857), wk = 0.0031056 k( 321) = ( 0.5000000 -0.4821429 0.4821429), wk = 0.0031056 k( 322) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0031056 Dense grid: 74573 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 272, 38) NL pseudopotentials 0.28 Mb ( 136, 136) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1036) G-vector shells 0.01 Mb ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 272, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.16 Mb ( 136, 2, 38) The potential is recalculated from file : ./TiS3.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 14 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 6.9 secs Computing kpt #: 4 total cpu time spent up to now is 8.0 secs Computing kpt #: 5 total cpu time spent up to now is 9.0 secs Computing kpt #: 6 total cpu time spent up to now is 10.0 secs Computing kpt #: 7 total cpu time spent up to now is 11.0 secs Computing kpt #: 8 total cpu time spent up to now is 12.0 secs Computing kpt #: 9 total cpu time spent up to now is 13.1 secs Computing kpt #: 10 total cpu time spent up to now is 14.1 secs Computing kpt #: 11 total cpu time spent up to now is 15.1 secs Computing kpt #: 12 total cpu time spent up to now is 16.1 secs Computing kpt #: 13 total cpu time spent up to now is 17.2 secs Computing kpt #: 14 total cpu time spent up to now is 18.2 secs Computing kpt #: 15 total cpu time spent up to now is 19.2 secs Computing kpt #: 16 total cpu time spent up to now is 20.3 secs Computing kpt #: 17 total cpu time spent up to now is 21.4 secs Computing kpt #: 18 total cpu time spent up to now is 22.4 secs Computing kpt #: 19 total cpu time spent up to now is 23.4 secs Computing kpt #: 20 total cpu time spent up to now is 24.5 secs Computing kpt #: 21 total cpu time spent up to now is 25.6 secs Computing kpt #: 22 total cpu time spent up to now is 26.6 secs Computing kpt #: 23 total cpu time spent up to now is 27.6 secs Computing kpt #: 24 total cpu time spent up to now is 28.6 secs Computing kpt #: 25 total cpu time spent up to now is 29.6 secs Computing kpt #: 26 total cpu time spent up to now is 30.7 secs Computing kpt #: 27 total cpu time spent up to now is 32.0 secs Computing kpt #: 28 total cpu time spent up to now is 33.0 secs Computing kpt #: 29 total cpu time spent up to now is 34.0 secs Computing kpt #: 30 total cpu time spent up to now is 35.1 secs Computing kpt #: 31 total cpu time spent up to now is 36.3 secs Computing kpt #: 32 total cpu time spent up to now is 37.5 secs Computing kpt #: 33 total cpu time spent up to now is 38.7 secs Computing kpt #: 34 total cpu time spent up to now is 39.8 secs Computing kpt #: 35 total cpu time spent up to now is 40.8 secs Computing kpt #: 36 total cpu time spent up to now is 41.8 secs Computing kpt #: 37 total cpu time spent up to now is 42.8 secs Computing kpt #: 38 total cpu time spent up to now is 43.9 secs Computing kpt #: 39 total cpu time spent up to now is 45.0 secs Computing kpt #: 40 total cpu time spent up to now is 46.1 secs Computing kpt #: 41 total cpu time spent up to now is 47.4 secs Computing kpt #: 42 total cpu time spent up to now is 48.6 secs Computing kpt #: 43 total cpu time spent up to now is 49.8 secs Computing kpt #: 44 total cpu time spent up to now is 51.0 secs Computing kpt #: 45 total cpu time spent up to now is 52.3 secs Computing kpt #: 46 total cpu time spent up to now is 53.6 secs Computing kpt #: 47 total cpu time spent up to now is 54.9 secs Computing kpt #: 48 total cpu time spent up to now is 56.2 secs Computing kpt #: 49 total cpu time spent up to now is 57.5 secs Computing kpt #: 50 total cpu time spent up to now is 58.9 secs Computing kpt #: 51 total cpu time spent up to now is 60.2 secs Computing kpt #: 52 total cpu time spent up to now is 61.6 secs Computing kpt #: 53 total cpu time spent up to now is 62.9 secs Computing kpt #: 54 total cpu time spent up to now is 64.2 secs Computing kpt #: 55 total cpu time spent up to now is 65.6 secs Computing kpt #: 56 total cpu time spent up to now is 67.0 secs Computing kpt #: 57 total cpu time spent up to now is 69.7 secs Computing kpt #: 58 total cpu time spent up to now is 71.1 secs Computing kpt #: 59 total cpu time spent up to now is 72.5 secs Computing kpt #: 60 total cpu time spent up to now is 76.8 secs Computing kpt #: 61 total cpu time spent up to now is 78.2 secs Computing kpt #: 62 total cpu time spent up to now is 79.6 secs Computing kpt #: 63 total cpu time spent up to now is 81.0 secs Computing kpt #: 64 total cpu time spent up to now is 82.4 secs Computing kpt #: 65 total cpu time spent up to now is 84.0 secs Computing kpt #: 66 total cpu time spent up to now is 85.5 secs Computing kpt #: 67 total cpu time spent up to now is 87.0 secs Computing kpt #: 68 total cpu time spent up to now is 88.4 secs Computing kpt #: 69 total cpu time spent up to now is 89.9 secs Computing kpt #: 70 total cpu time spent up to now is 91.4 secs Computing kpt #: 71 total cpu time spent up to now is 92.9 secs Computing kpt #: 72 total cpu time spent up to now is 94.4 secs Computing kpt #: 73 total cpu time spent up to now is 95.9 secs Computing kpt #: 74 total cpu time spent up to now is 97.2 secs Computing kpt #: 75 total cpu time spent up to now is 99.3 secs Computing kpt #: 76 total cpu time spent up to now is 100.7 secs Computing kpt #: 77 total cpu time spent up to now is 101.9 secs Computing kpt #: 78 total cpu time spent up to now is 103.3 secs Computing kpt #: 79 total cpu time spent up to now is 104.6 secs Computing kpt #: 80 total cpu time spent up to 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Computing kpt #: 96 total cpu time spent up to now is 125.5 secs Computing kpt #: 97 total cpu time spent up to now is 126.8 secs Computing kpt #: 98 total cpu time spent up to now is 128.0 secs Computing kpt #: 99 total cpu time spent up to now is 129.3 secs Computing kpt #: 100 total cpu time spent up to now is 130.6 secs Computing kpt #: 101 total cpu time spent up to now is 131.9 secs Computing kpt #: 102 total cpu time spent up to now is 133.2 secs Computing kpt #: 103 total cpu time spent up to now is 134.4 secs Computing kpt #: 104 total cpu time spent up to now is 135.7 secs Computing kpt #: 105 total cpu time spent up to now is 137.1 secs Computing kpt #: 106 total cpu time spent up to now is 138.3 secs Computing kpt #: 107 total cpu time spent up to now is 139.6 secs Computing kpt #: 108 total cpu time spent up to now is 140.9 secs Computing kpt #: 109 total cpu time spent up to now is 142.2 secs Computing kpt #: 110 total cpu time spent up to now is 143.5 secs Computing kpt #: 111 total cpu time spent up to now is 144.8 secs Computing kpt #: 112 total cpu time spent up to now is 146.1 secs Computing kpt #: 113 total cpu time spent up to now is 147.4 secs Computing kpt #: 114 total cpu time spent up to now is 148.6 secs Computing kpt #: 115 total cpu time spent up to now is 149.9 secs Computing kpt #: 116 total cpu time spent up to now is 151.3 secs Computing kpt #: 117 total cpu time spent up to now is 152.6 secs Computing kpt #: 118 total cpu time spent up to now is 153.9 secs Computing kpt #: 119 total cpu time spent up to now is 155.3 secs Computing kpt #: 120 total cpu time spent up to now is 156.5 secs Computing kpt #: 121 total cpu time spent up to now is 157.8 secs Computing kpt #: 122 total cpu time spent up to now is 160.5 secs Computing kpt #: 123 total cpu time spent up to now is 161.6 secs Computing kpt #: 124 total cpu time spent up to now is 162.7 secs Computing kpt #: 125 total cpu time spent up to now is 163.8 secs Computing kpt #: 126 total cpu time spent up to now is 164.9 secs Computing kpt #: 127 total cpu time spent up to now is 166.1 secs Computing kpt #: 128 total cpu time spent up to now is 167.2 secs Computing kpt #: 129 total cpu time spent up to now is 168.5 secs Computing kpt #: 130 total cpu time spent up to now is 169.7 secs Computing kpt #: 131 total cpu time spent up to now is 171.1 secs Computing kpt #: 132 total cpu time spent up to now is 172.3 secs Computing kpt #: 133 total cpu time spent up to now is 173.8 secs Computing kpt #: 134 total cpu time spent up to now is 175.7 secs Computing kpt #: 135 total cpu time spent up to now is 177.1 secs Computing kpt #: 136 total cpu time spent up to now is 178.6 secs Computing kpt #: 137 total cpu time spent up to now is 180.1 secs Computing kpt #: 138 total cpu time spent up to now is 181.5 secs Computing kpt #: 139 total cpu time spent up to now is 182.9 secs Computing kpt #: 140 total cpu time spent up to now is 184.4 secs Computing kpt #: 141 total cpu time spent up to now is 185.9 secs Computing kpt #: 142 total cpu time spent up to now is 187.4 secs Computing kpt #: 143 total cpu time spent up to now is 188.9 secs Computing kpt #: 144 total cpu time spent up to now is 190.4 secs Computing kpt #: 145 total cpu time spent up to now is 191.9 secs Computing kpt #: 146 total cpu time spent up to now is 193.4 secs Computing kpt #: 147 total cpu time spent up to now is 195.0 secs Computing kpt #: 148 total cpu time spent up to now is 196.5 secs Computing kpt #: 149 total cpu time spent up to now is 197.8 secs Computing kpt #: 150 total cpu time spent up to now is 199.2 secs Computing kpt #: 151 total cpu time spent up to now is 200.6 secs Computing kpt #: 152 total cpu time spent up to now is 202.0 secs Computing kpt #: 153 total cpu time spent up to now is 203.4 secs Computing kpt #: 154 total cpu time spent up to now is 204.8 secs Computing kpt #: 155 total cpu time spent up to now is 206.2 secs Computing kpt #: 156 total cpu time spent up to now is 207.6 secs Computing kpt #: 157 total cpu time spent up to now is 208.9 secs Computing kpt #: 158 total cpu time spent up to now is 210.6 secs Computing kpt #: 159 total cpu time spent up to now is 212.0 secs Computing kpt #: 160 total cpu time spent up to now is 213.3 secs Computing kpt #: 161 total cpu time spent up to now is 214.5 secs Computing kpt #: 162 total cpu time spent up to now is 215.8 secs Computing kpt #: 163 total cpu time spent up to now is 217.0 secs Computing kpt #: 164 total cpu time spent up to now is 218.3 secs Computing kpt #: 165 total cpu time spent up to now is 219.5 secs Computing kpt #: 166 total cpu time spent up to now is 220.7 secs Computing kpt #: 167 total cpu time spent up to now is 221.7 secs Computing kpt #: 168 total cpu time spent up to now is 223.2 secs Computing kpt #: 169 total cpu time spent up to now is 224.3 secs Computing kpt #: 170 total cpu time spent up to now is 225.4 secs Computing kpt #: 171 total cpu time spent up to now is 226.5 secs Computing kpt #: 172 total cpu time spent up to now is 227.5 secs Computing kpt #: 173 total cpu time spent up to now is 228.5 secs Computing kpt #: 174 total cpu time spent up to now is 229.5 secs Computing kpt #: 175 total cpu time spent up to now is 230.6 secs Computing kpt #: 176 total cpu time spent up to now is 231.6 secs Computing kpt #: 177 total cpu time spent up to now is 232.6 secs Computing kpt #: 178 total cpu time spent up to now is 233.7 secs Computing kpt #: 179 total cpu time spent up to now is 234.7 secs Computing kpt #: 180 total cpu time spent up to now is 235.7 secs Computing kpt #: 181 total cpu time spent up to now is 236.7 secs Computing kpt #: 182 total cpu time spent up to now is 237.7 secs Computing kpt #: 183 total cpu time spent up to now is 238.7 secs Computing kpt #: 184 total cpu time spent up to now is 239.8 secs Computing kpt #: 185 total cpu time spent up to now is 240.8 secs Computing kpt #: 186 total cpu time spent up to now is 241.8 secs Computing kpt #: 187 total cpu time spent up to now is 242.9 secs Computing kpt #: 188 total cpu time spent up to now is 243.9 secs Computing kpt #: 189 total cpu time spent up to now is 244.9 secs Computing kpt #: 190 total cpu time spent up to now is 245.9 secs Computing kpt #: 191 total cpu time spent up to now is 246.9 secs Computing kpt #: 192 total cpu time spent up to now is 247.9 secs Computing kpt #: 193 total cpu time spent up to now is 248.9 secs Computing kpt #: 194 total cpu time spent up to now is 249.9 secs Computing kpt #: 195 total cpu time spent up to now is 250.9 secs Computing kpt #: 196 total cpu time spent up to now is 251.8 secs Computing kpt #: 197 total cpu time spent up to now is 253.2 secs Computing kpt #: 198 total cpu time spent up to now is 254.2 secs Computing kpt #: 199 total cpu time spent up to now is 255.2 secs Computing kpt #: 200 total cpu time spent up to now is 256.2 secs Computing kpt #: 201 total cpu time spent up to now is 257.3 secs Computing kpt #: 202 total cpu time spent up to now is 258.3 secs Computing kpt #: 203 total cpu time spent up to now is 259.3 secs Computing kpt #: 204 total cpu time spent up to now is 260.3 secs Computing kpt #: 205 total cpu time spent up to now is 261.4 secs Computing kpt #: 206 total cpu time spent up to now is 262.4 secs Computing kpt #: 207 total cpu time spent up to now is 263.4 secs Computing kpt #: 208 total cpu time spent up to now is 264.5 secs Computing kpt #: 209 total cpu time spent up to now is 265.5 secs Computing kpt #: 210 total cpu time spent up to now is 266.4 secs Computing kpt #: 211 total cpu time spent up to now is 267.5 secs Computing kpt #: 212 total cpu time spent up to now is 268.5 secs Computing kpt #: 213 total cpu time spent up to now is 269.5 secs Computing kpt #: 214 total cpu time spent up to now is 270.5 secs Computing kpt #: 215 total cpu time spent up to now is 271.6 secs Computing kpt #: 216 total cpu time spent up to now is 272.6 secs Computing kpt #: 217 total cpu time spent up to now is 273.6 secs Computing kpt #: 218 total cpu time spent up to now is 274.7 secs Computing kpt #: 219 total cpu time spent up to now is 275.7 secs Computing kpt #: 220 total cpu time spent up to now is 276.7 secs Computing kpt #: 221 total cpu time spent up to now is 277.8 secs Computing kpt #: 222 total cpu time spent up to now is 278.8 secs Computing kpt #: 223 total cpu time spent up to now is 279.9 secs Computing kpt #: 224 total cpu time spent up to now is 281.0 secs Computing kpt #: 225 total cpu time spent up to now is 282.0 secs Computing kpt #: 226 total cpu time spent up to now is 283.2 secs Computing kpt #: 227 total cpu time spent up to now is 284.2 secs Computing kpt #: 228 total cpu time spent up to now is 285.2 secs Computing kpt #: 229 total cpu time spent up to now is 286.2 secs Computing kpt #: 230 total cpu time spent up to now is 287.3 secs Computing kpt #: 231 total cpu time spent up to now is 288.4 secs Computing kpt #: 232 total cpu time spent up to now is 289.4 secs Computing kpt #: 233 total cpu time spent up to now is 290.6 secs Computing kpt #: 234 total cpu time spent up to now is 291.6 secs Computing kpt #: 235 total cpu time spent up to now is 292.7 secs Computing kpt #: 236 total cpu time spent up to now is 293.8 secs Computing kpt #: 237 total cpu time spent up to now is 294.9 secs Computing kpt #: 238 total cpu time spent up to now is 296.0 secs Computing kpt #: 239 total cpu time spent up to now is 297.3 secs Computing kpt #: 240 total cpu time spent up to now is 298.5 secs Computing kpt #: 241 total cpu time spent up to now is 299.9 secs Computing kpt #: 242 total cpu time spent up to now is 301.1 secs Computing kpt #: 243 total cpu time spent up to now is 302.4 secs Computing kpt #: 244 total cpu time spent up to now is 303.7 secs Computing kpt #: 245 total cpu time spent up to now is 304.9 secs Computing kpt #: 246 total cpu time spent up to now is 306.3 secs Computing kpt #: 247 total cpu time spent up to now is 307.6 secs Computing kpt #: 248 total cpu time spent up to now is 308.9 secs Computing kpt #: 249 total cpu time spent up to now is 310.2 secs Computing kpt #: 250 total cpu time spent up to now is 311.6 secs Computing kpt #: 251 total cpu time spent up to now is 312.9 secs Computing kpt #: 252 total cpu time spent up to now is 314.6 secs Computing kpt #: 253 total cpu time spent up to now is 316.0 secs Computing kpt #: 254 total cpu time spent up to now is 317.3 secs Computing kpt #: 255 total cpu time spent up to now is 318.7 secs Computing kpt #: 256 total cpu time spent up to now is 320.1 secs Computing kpt #: 257 total cpu time spent up to now is 321.5 secs Computing kpt #: 258 total cpu time spent up to now is 322.9 secs Computing kpt #: 259 total cpu time spent up to now is 324.4 secs Computing kpt #: 260 total cpu time spent up to now is 325.9 secs Computing kpt #: 261 total cpu time spent up to now is 327.4 secs Computing kpt #: 262 total cpu time spent up to now is 328.9 secs Computing kpt #: 263 total cpu time spent up to now is 330.4 secs Computing kpt #: 264 total cpu time spent up to now is 331.9 secs Computing kpt #: 265 total cpu time spent up to now is 333.4 secs Computing kpt #: 266 total cpu time spent up to now is 334.9 secs Computing kpt #: 267 total cpu time spent up to now is 336.5 secs Computing kpt #: 268 total cpu time spent up to now is 338.1 secs Computing kpt #: 269 total cpu time spent up to now is 339.6 secs Computing kpt #: 270 total cpu time spent up to now is 340.9 secs Computing kpt #: 271 total cpu time spent up to now is 342.2 secs Computing kpt #: 272 total cpu time spent up to now is 343.6 secs Computing kpt #: 273 total cpu time spent up to now is 344.9 secs Computing kpt #: 274 total cpu time spent up to now is 346.3 secs Computing kpt #: 275 total cpu time spent up to now is 347.6 secs Computing kpt #: 276 total cpu time spent up to now is 348.9 secs Computing kpt #: 277 total cpu time spent up to now is 350.2 secs Computing kpt #: 278 total cpu time spent up to now is 351.6 secs Computing kpt #: 279 total cpu time spent up to now is 352.8 secs Computing kpt #: 280 total cpu time spent up to now is 354.2 secs Computing kpt #: 281 total cpu time spent up to now is 355.4 secs Computing kpt #: 282 total cpu time spent up to now is 356.7 secs Computing kpt #: 283 total cpu time spent up to now is 358.0 secs Computing kpt #: 284 total cpu time spent up to now is 359.3 secs Computing kpt #: 285 total cpu time spent up to now is 360.5 secs Computing kpt #: 286 total cpu time spent up to now is 361.8 secs Computing kpt #: 287 total cpu time spent up to now is 363.1 secs Computing kpt #: 288 total cpu time spent up to now is 364.2 secs Computing kpt #: 289 total cpu time spent up to now is 365.5 secs Computing kpt #: 290 total cpu time spent up to now is 366.5 secs Computing kpt #: 291 total cpu time spent up to now is 367.6 secs Computing kpt #: 292 total cpu time spent up to now is 368.7 secs Computing kpt #: 293 total cpu time spent up to now is 369.8 secs Computing kpt #: 294 total cpu time spent up to now is 370.9 secs Computing kpt #: 295 total cpu time spent up to now is 372.0 secs Computing kpt #: 296 total cpu time spent up to now is 373.2 secs Computing kpt #: 297 total cpu time spent up to now is 374.3 secs Computing kpt #: 298 total cpu time spent up to now is 376.2 secs Computing kpt #: 299 total cpu time spent up to now is 377.3 secs Computing kpt #: 300 total cpu time spent up to now is 378.4 secs Computing kpt #: 301 total cpu time spent up to now is 379.5 secs Computing kpt #: 302 total cpu time spent up to now is 380.6 secs Computing kpt #: 303 total cpu time spent up to now is 381.6 secs Computing kpt #: 304 total cpu time spent up to now is 382.7 secs Computing kpt #: 305 total cpu time spent up to now is 383.8 secs Computing kpt #: 306 total cpu time spent up to now is 384.9 secs Computing kpt #: 307 total cpu time spent up to now is 386.0 secs Computing kpt #: 308 total cpu time spent up to now is 387.1 secs Computing kpt #: 309 total cpu time spent up to now is 388.1 secs Computing kpt #: 310 total cpu time spent up to now is 389.2 secs Computing kpt #: 311 total cpu time spent up to now is 390.3 secs Computing kpt #: 312 total cpu time spent up to now is 391.4 secs Computing kpt #: 313 total cpu time spent up to now is 392.6 secs Computing kpt #: 314 total cpu time spent up to now is 393.7 secs Computing kpt #: 315 total cpu time spent up to now is 394.8 secs Computing kpt #: 316 total cpu time spent up to now is 395.9 secs Computing kpt #: 317 total cpu time spent up to now is 397.1 secs Computing kpt #: 318 total cpu time spent up to now is 398.2 secs Computing kpt #: 319 total cpu time spent up to now is 399.3 secs Computing kpt #: 320 total cpu time spent up to now is 400.4 secs Computing kpt #: 321 total cpu time spent up to now is 401.4 secs Computing kpt #: 322 total cpu time spent up to now is 402.5 secs ethr = 3.33E-08, avg # of iterations = 20.2 total cpu time spent up to now is 402.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8447 -10.8447 -9.2607 -9.2607 -9.2479 -9.2479 -2.1041 -2.1041 -0.7357 -0.7357 -0.7173 -0.7173 1.5906 1.5906 1.6036 1.6036 1.6639 1.6639 1.7588 1.7588 1.7886 1.7886 3.4621 3.4621 3.8594 3.8594 6.1940 6.1940 6.2058 6.2058 k = 0.0107-0.0177 0.0045 ( 9280 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8445 -10.8445 -9.2608 -9.2608 -9.2480 -9.2480 -2.1037 -2.1037 -0.7356 -0.7355 -0.7172 -0.7172 1.5907 1.5908 1.6031 1.6040 1.6649 1.6650 1.7579 1.7580 1.7871 1.7883 3.4619 3.4620 3.8593 3.8593 6.1929 6.1930 6.2047 6.2048 k = 0.0213-0.0353 0.0091 ( 9280 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8441 -10.8441 -9.2612 -9.2612 -9.2484 -9.2484 -2.1024 -2.1024 -0.7354 -0.7352 -0.7165 -0.7165 1.5909 1.5911 1.6025 1.6043 1.6682 1.6684 1.7551 1.7552 1.7841 1.7864 3.4614 3.4615 3.8593 3.8593 6.1896 6.1899 6.2017 6.2018 k = 0.0320-0.0530 0.0136 ( 9286 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8433 -10.8433 -9.2619 -9.2619 -9.2491 -9.2491 -2.1003 -2.1003 -0.7354 -0.7351 -0.7151 -0.7150 1.5912 1.5916 1.6017 1.6046 1.6735 1.6739 1.7499 1.7503 1.7802 1.7835 3.4605 3.4607 3.8591 3.8592 6.1842 6.1846 6.1970 6.1970 k = 0.0426-0.0707 0.0182 ( 9287 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8422 -10.8422 -9.2629 -9.2629 -9.2499 -9.2499 -2.0974 -2.0974 -0.7361 -0.7357 -0.7123 -0.7123 1.5916 1.5920 1.6008 1.6049 1.6809 1.6814 1.7418 1.7428 1.7761 1.7803 3.4593 3.4595 3.8589 3.8590 6.1767 6.1772 6.1906 6.1907 k = 0.0533-0.0884 0.0227 ( 9288 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8409 -10.8409 -9.2642 -9.2642 -9.2510 -9.2510 -2.0936 -2.0936 -0.7377 -0.7372 -0.7082 -0.7081 1.5917 1.5923 1.5996 1.6050 1.6900 1.6908 1.7307 1.7329 1.7725 1.7773 3.4577 3.4581 3.8586 3.8587 6.1673 6.1679 6.1829 6.1829 k = 0.0639-0.1060 0.0272 ( 9287 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8392 -10.8392 -9.2658 -9.2658 -9.2521 -9.2521 -2.0891 -2.0891 -0.7400 -0.7395 -0.7028 -0.7026 1.5917 1.5921 1.5981 1.6052 1.6995 1.7006 1.7177 1.7217 1.7697 1.7751 3.4559 3.4563 3.8581 3.8583 6.1562 6.1568 6.1738 6.1739 k = 0.0746-0.1237 0.0318 ( 9281 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8373 -10.8373 -9.2677 -9.2677 -9.2534 -9.2534 -2.0838 -2.0838 -0.7429 -0.7424 -0.6963 -0.6960 1.5910 1.5912 1.5967 1.6053 1.6973 1.7002 1.7160 1.7180 1.7685 1.7742 3.4537 3.4542 3.8575 3.8576 6.1436 6.1444 6.1636 6.1636 k = 0.0852-0.1414 0.0363 ( 9279 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.8352 -10.8352 -9.2699 -9.2699 -9.2548 -9.2548 -2.0778 -2.0778 -0.7463 -0.7457 -0.6889 -0.6886 1.5881 1.5901 1.5955 1.6052 1.6804 1.6874 1.7249 1.7260 1.7707 1.7763 3.4513 3.4519 3.8566 3.8568 6.1301 6.1309 6.1523 6.1523 k = 0.0959-0.1590 0.0409 ( 9287 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.8329 -10.8329 -9.2724 -9.2724 -9.2563 -9.2563 -2.0712 -2.0712 -0.7500 -0.7493 -0.6810 -0.6806 1.5827 1.5879 1.5946 1.6050 1.6620 1.6728 1.7301 1.7324 1.7787 1.7835 3.4486 3.4492 3.8555 3.8558 6.1158 6.1167 6.1400 6.1400 k = 0.1065-0.1767 0.0454 ( 9287 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.8303 -10.8303 -9.2751 -9.2751 -9.2578 -9.2578 -2.0639 -2.0639 -0.7538 -0.7531 -0.6726 -0.6722 1.5742 1.5836 1.5937 1.6045 1.6444 1.6595 1.7304 1.7345 1.7930 1.7966 3.4456 3.4463 3.8542 3.8545 6.1010 6.1020 6.1268 6.1269 k = 0.1172-0.1944 0.0499 ( 9287 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.8276 -10.8276 -9.2780 -9.2780 -9.2593 -9.2593 -2.0560 -2.0560 -0.7576 -0.7568 -0.6642 -0.6637 1.5622 1.5755 1.5926 1.6035 1.6301 1.6488 1.7276 1.7333 1.8114 1.8140 3.4423 3.4432 3.8525 3.8529 6.0860 6.0871 6.1129 6.1130 k = 0.1278-0.2120 0.0545 ( 9289 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5245 -29.4203 -29.4203 -10.8248 -10.8248 -9.2810 -9.2810 -9.2610 -9.2610 -2.0477 -2.0477 -0.7613 -0.7605 -0.6558 -0.6552 1.5468 1.5622 1.5911 1.6018 1.6213 1.6411 1.7232 1.7304 1.8321 1.8342 3.4388 3.4398 3.8506 3.8511 6.0711 6.0723 6.0984 6.0986 k = 0.1385-0.2297 0.0590 ( 9291 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5245 -29.5245 -29.4203 -29.4203 -10.8219 -10.8219 -9.2841 -9.2841 -9.2626 -9.2626 -2.0389 -2.0389 -0.7647 -0.7639 -0.6477 -0.6471 1.5290 1.5445 1.5893 1.5997 1.6170 1.6360 1.7179 1.7264 1.8541 1.8559 3.4351 3.4362 3.8484 3.8490 6.0563 6.0576 6.0836 6.0838 k = 0.1491-0.2474 0.0636 ( 9301 PWs) bands (ev): -53.3402 -53.3402 -30.1268 -30.1268 -29.5245 -29.5245 -29.4204 -29.4204 -10.8189 -10.8189 -9.2872 -9.2872 -9.2643 -9.2643 -2.0297 -2.0297 -0.7679 -0.7671 -0.6402 -0.6395 1.5098 1.5247 1.5870 1.5974 1.6153 1.6327 1.7120 1.7220 1.8769 1.8785 3.4311 3.4323 3.8460 3.8467 6.0418 6.0433 6.0686 6.0688 k = 0.1598-0.2651 0.0681 ( 9305 PWs) bands (ev): -53.3402 -53.3402 -30.1268 -30.1268 -29.5245 -29.5245 -29.4204 -29.4204 -10.8159 -10.8159 -9.2904 -9.2903 -9.2661 -9.2661 -2.0202 -2.0202 -0.7706 -0.7698 -0.6335 -0.6328 1.4904 1.5046 1.5841 1.5950 1.6147 1.6307 1.7057 1.7173 1.9001 1.9015 3.4270 3.4282 3.8435 3.8442 6.0278 6.0294 6.0537 6.0538 k = 0.1704-0.2827 0.0726 ( 9309 PWs) bands (ev): -53.3402 -53.3402 -30.1268 -30.1268 -29.5245 -29.5245 -29.4204 -29.4204 -10.8129 -10.8129 -9.2934 -9.2934 -9.2679 -9.2679 -2.0105 -2.0105 -0.7729 -0.7720 -0.6278 -0.6270 1.4715 1.4852 1.5807 1.5924 1.6147 1.6296 1.6993 1.7125 1.9233 1.9245 3.4226 3.4240 3.8407 3.8415 6.0143 6.0160 6.0389 6.0390 k = 0.1811-0.3004 0.0772 ( 9315 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4205 -29.4205 -10.8099 -10.8099 -9.2963 -9.2963 -9.2698 -9.2698 -2.0007 -2.0007 -0.7745 -0.7736 -0.6233 -0.6225 1.4537 1.4670 1.5766 1.5893 1.6149 1.6291 1.6929 1.7078 1.9461 1.9472 3.4181 3.4195 3.8379 3.8388 6.0013 6.0032 6.0246 6.0246 k = 0.1917-0.3181 0.0817 ( 9319 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4205 -29.4205 -10.8069 -10.8069 -9.2990 -9.2990 -9.2717 -9.2717 -1.9909 -1.9908 -0.7756 -0.7745 -0.6202 -0.6193 1.4376 1.4506 1.5717 1.5856 1.6154 1.6291 1.6866 1.7033 1.9684 1.9694 3.4133 3.4148 3.8351 3.8361 5.9889 5.9910 6.0108 6.0109 k = 0.2024-0.3357 0.0863 ( 9317 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4206 -29.4206 -10.8041 -10.8041 -9.3014 -9.3014 -9.2737 -9.2737 -1.9811 -1.9810 -0.7759 -0.7748 -0.6186 -0.6176 1.4233 1.4363 1.5661 1.5812 1.6161 1.6295 1.6807 1.6991 1.9898 1.9908 3.4084 3.4100 3.8323 3.8334 5.9771 5.9794 5.9978 5.9979 k = 0.2130-0.3534 0.0908 ( 9310 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4207 -29.4207 -10.8013 -10.8013 -9.3037 -9.3036 -9.2756 -9.2756 -1.9714 -1.9714 -0.7754 -0.7743 -0.6185 -0.6175 1.4113 1.4243 1.5596 1.5760 1.6170 1.6302 1.6751 1.6953 2.0102 2.0111 3.4034 3.4050 3.8297 3.8308 5.9659 5.9684 5.9858 5.9859 k = 0.2237-0.3711 0.0953 ( 9318 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4207 -29.4207 -10.7987 -10.7987 -9.3056 -9.3056 -9.2776 -9.2776 -1.9621 -1.9620 -0.7742 -0.7730 -0.6200 -0.6190 1.4016 1.4147 1.5523 1.5699 1.6179 1.6311 1.6701 1.6919 2.0293 2.0301 3.3982 3.3998 3.8273 3.8285 5.9554 5.9581 5.9748 5.9750 k = 0.2343-0.3887 0.0999 ( 9318 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5244 -29.4208 -29.4208 -10.7962 -10.7962 -9.3072 -9.3072 -9.2796 -9.2796 -1.9530 -1.9530 -0.7721 -0.7709 -0.6232 -0.6221 1.3944 1.4076 1.5441 1.5627 1.6191 1.6323 1.6657 1.6890 2.0470 2.0477 3.3929 3.3945 3.8252 3.8264 5.9457 5.9485 5.9650 5.9652 k = 0.2450-0.4064 0.1044 ( 9322 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5244 -29.5244 -29.4208 -29.4208 -10.7940 -10.7940 -9.3084 -9.3084 -9.2816 -9.2816 -1.9445 -1.9444 -0.7692 -0.7680 -0.6278 -0.6267 1.3895 1.4030 1.5350 1.5546 1.6204 1.6336 1.6619 1.6866 2.0630 2.0637 3.3875 3.3891 3.8235 3.8247 5.9368 5.9397 5.9563 5.9565 k = 0.2556-0.4241 0.1090 ( 9316 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5244 -29.5244 -29.4209 -29.4209 -10.7919 -10.7919 -9.3093 -9.3093 -9.2835 -9.2835 -1.9365 -1.9364 -0.7655 -0.7642 -0.6338 -0.6327 1.3870 1.4008 1.5252 1.5456 1.6219 1.6353 1.6588 1.6847 2.0774 2.0781 3.3820 3.3835 3.8223 3.8235 5.9288 5.9318 5.9488 5.9489 k = 0.2663-0.4418 0.1135 ( 9306 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5244 -29.5244 -29.4210 -29.4210 -10.7900 -10.7900 -9.3098 -9.3098 -9.2855 -9.2855 -1.9291 -1.9291 -0.7609 -0.7596 -0.6411 -0.6399 1.3867 1.4008 1.5146 1.5357 1.6235 1.6371 1.6563 1.6833 2.0901 2.0906 3.3764 3.3779 3.8216 3.8228 5.9219 5.9249 5.9422 5.9423 k = 0.2769-0.4594 0.1181 ( 9306 PWs) bands (ev): -53.3402 -53.3402 -30.1270 -30.1270 -29.5244 -29.5244 -29.4211 -29.4211 -10.7883 -10.7883 -9.3100 -9.3100 -9.2873 -9.2873 -1.9226 -1.9225 -0.7556 -0.7542 -0.6493 -0.6481 1.3884 1.4027 1.5033 1.5250 1.6255 1.6391 1.6544 1.6824 2.1009 2.1014 3.3707 3.3721 3.8216 3.8226 5.9160 5.9191 5.9367 5.9368 k = 0.2876-0.4771 0.1226 ( 9308 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5244 -29.5244 -29.4211 -29.4211 -10.7868 -10.7868 -9.3099 -9.3099 -9.2891 -9.2891 -1.9168 -1.9167 -0.7495 -0.7480 -0.6583 -0.6571 1.3918 1.4063 1.4913 1.5137 1.6276 1.6414 1.6530 1.6820 2.1099 2.1103 3.3650 3.3663 3.8222 3.8231 5.9112 5.9144 5.9321 5.9321 k = 0.2982-0.4948 0.1271 ( 9311 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5244 -29.5243 -29.4212 -29.4212 -10.7855 -10.7855 -9.3095 -9.3095 -9.2908 -9.2908 -1.9119 -1.9119 -0.7427 -0.7411 -0.6679 -0.6667 1.3966 1.4111 1.4788 1.5020 1.6300 1.6438 1.6521 1.6820 2.1171 2.1175 3.3593 3.3604 3.8235 3.8243 5.9074 5.9108 5.9284 5.9284 k = 0.3089-0.5124 0.1317 ( 9309 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4213 -29.4213 -10.7845 -10.7845 -9.3089 -9.3089 -9.2923 -9.2923 -1.9080 -1.9079 -0.7353 -0.7336 -0.6777 -0.6765 1.4026 1.4167 1.4659 1.4900 1.6326 1.6463 1.6516 1.6826 2.1226 2.1229 3.3536 3.3544 3.8255 3.8262 5.9047 5.9082 5.9256 5.9256 k = 0.3195-0.5301 0.1362 ( 9307 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4214 -29.4214 -10.7836 -10.7836 -9.3082 -9.3082 -9.2935 -9.2935 -1.9050 -1.9050 -0.7274 -0.7256 -0.6873 -0.6863 1.4094 1.4224 1.4525 1.4784 1.6353 1.6490 1.6517 1.6837 2.1265 2.1267 3.3478 3.3484 3.8284 3.8288 5.9029 5.9065 5.9237 5.9237 k = 0.3302-0.5478 0.1408 ( 9302 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4215 -29.4215 -10.7829 -10.7829 -9.3075 -9.3075 -9.2943 -9.2943 -1.9031 -1.9030 -0.7197 -0.7174 -0.6962 -0.6955 1.4166 1.4267 1.4389 1.4683 1.6380 1.6516 1.6525 1.6854 2.1288 2.1289 3.3421 3.3424 3.8319 3.8322 5.9020 5.9057 5.9226 5.9227 k = 0.3408-0.5654 0.1453 ( 9300 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4216 -29.4216 -10.7824 -10.7824 -9.3071 -9.3071 -9.2944 -9.2944 -1.9020 -1.9020 -0.7151 -0.7121 -0.7011 -0.7011 1.4221 1.4270 1.4270 1.4622 1.6404 1.6542 1.6542 1.6877 2.1298 2.1298 3.3363 3.3363 3.8363 3.8363 5.9017 5.9056 5.9224 5.9224 k = 0.3408-0.5654 0.1453 ( 9300 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4216 -29.4216 -10.7824 -10.7824 -9.3071 -9.3071 -9.2944 -9.2944 -1.9020 -1.9020 -0.7151 -0.7121 -0.7011 -0.7011 1.4221 1.4270 1.4270 1.4622 1.6404 1.6542 1.6542 1.6877 2.1298 2.1298 3.3363 3.3363 3.8363 3.8363 5.9017 5.9056 5.9224 5.9224 k = 0.3440-0.5603 0.1654 ( 9291 PWs) bands (ev): -53.3399 -53.3399 -30.1273 -30.1273 -29.5240 -29.5239 -29.4231 -29.4231 -10.7754 -10.7754 -9.3041 -9.3041 -9.2914 -9.2914 -1.8934 -1.8934 -0.7149 -0.7106 -0.7000 -0.7000 1.3786 1.3834 1.3834 1.4195 1.6703 1.6864 1.6864 1.7215 2.1341 2.1341 3.2509 3.2509 3.8998 3.8998 5.9037 5.9092 5.9249 5.9249 k = 0.3471-0.5551 0.1856 ( 9288 PWs) bands (ev): -53.3397 -53.3397 -30.1277 -30.1277 -29.5235 -29.5235 -29.4251 -29.4251 -10.7661 -10.7661 -9.3000 -9.3000 -9.2874 -9.2874 -1.8819 -1.8819 -0.7145 -0.7089 -0.6986 -0.6986 1.3335 1.3375 1.3375 1.3737 1.6998 1.7172 1.7172 1.7533 2.1399 2.1399 3.1557 3.1557 3.9653 3.9653 5.9067 5.9138 5.9283 5.9283 k = 0.3502-0.5499 0.2057 ( 9288 PWs) bands (ev): -53.3393 -53.3393 -30.1281 -30.1281 -29.5230 -29.5230 -29.4275 -29.4275 -10.7543 -10.7543 -9.2949 -9.2949 -9.2824 -9.2824 -1.8675 -1.8675 -0.7141 -0.7071 -0.6971 -0.6971 1.2876 1.2904 1.2904 1.3265 1.7272 1.7455 1.7455 1.7822 2.1470 2.1470 3.0535 3.0535 4.0304 4.0304 5.9108 5.9194 5.9326 5.9326 k = 0.3533-0.5447 0.2259 ( 9288 PWs) bands (ev): -53.3390 -53.3390 -30.1286 -30.1286 -29.5224 -29.5223 -29.4305 -29.4305 -10.7403 -10.7403 -9.2887 -9.2887 -9.2763 -9.2763 -1.8503 -1.8503 -0.7136 -0.7052 -0.6954 -0.6954 1.2416 1.2428 1.2428 1.2787 1.7515 1.7707 1.7707 1.8078 2.1555 2.1555 2.9456 2.9456 4.0944 4.0944 5.9159 5.9259 5.9378 5.9378 k = 0.3564-0.5396 0.2460 ( 9294 PWs) bands (ev): -53.3385 -53.3385 -30.1293 -30.1293 -29.5216 -29.5216 -29.4339 -29.4339 -10.7239 -10.7239 -9.2815 -9.2815 -9.2693 -9.2692 -1.8302 -1.8302 -0.7133 -0.7034 -0.6937 -0.6937 1.1952 1.1953 1.1958 1.2309 1.7724 1.7922 1.7922 1.8297 2.1654 2.1654 2.8326 2.8326 4.1569 4.1569 5.9219 5.9333 5.9439 5.9439 k = 0.3596-0.5344 0.2662 ( 9300 PWs) bands (ev): -53.3380 -53.3380 -30.1300 -30.1300 -29.5208 -29.5207 -29.4378 -29.4378 -10.7053 -10.7053 -9.2734 -9.2734 -9.2612 -9.2612 -1.8073 -1.8073 -0.7132 -0.7018 -0.6922 -0.6922 1.1482 1.1482 1.1506 1.1836 1.7895 1.8099 1.8099 1.8476 2.1766 2.1766 2.7152 2.7152 4.2179 4.2179 5.9289 5.9416 5.9508 5.9508 k = 0.3627-0.5292 0.2863 ( 9300 PWs) bands (ev): -53.3375 -53.3375 -30.1309 -30.1309 -29.5198 -29.5198 -29.4420 -29.4420 -10.6844 -10.6844 -9.2642 -9.2642 -9.2522 -9.2522 -1.7817 -1.7817 -0.7136 -0.7005 -0.6911 -0.6911 1.1021 1.1022 1.1066 1.1371 1.8026 1.8233 1.8233 1.8612 2.1890 2.1890 2.5938 2.5939 4.2775 4.2775 5.9368 5.9507 5.9585 5.9585 k = 0.3658-0.5240 0.3065 ( 9297 PWs) bands (ev): -53.3369 -53.3369 -30.1319 -30.1319 -29.5188 -29.5187 -29.4467 -29.4467 -10.6613 -10.6613 -9.2542 -9.2542 -9.2423 -9.2423 -1.7535 -1.7534 -0.7146 -0.6998 -0.6904 -0.6904 1.0574 1.0574 1.0639 1.0919 1.8114 1.8324 1.8324 1.8704 2.2028 2.2028 2.4689 2.4689 4.3360 4.3360 5.9455 5.9605 5.9670 5.9670 k = 0.3689-0.5188 0.3266 ( 9315 PWs) bands (ev): -53.3362 -53.3362 -30.1330 -30.1330 -29.5177 -29.5176 -29.4517 -29.4517 -10.6360 -10.6360 -9.2431 -9.2431 -9.2314 -9.2314 -1.7226 -1.7226 -0.7164 -0.6998 -0.6904 -0.6904 1.0143 1.0143 1.0231 1.0484 1.8159 1.8367 1.8368 1.8749 2.2177 2.2177 2.3409 2.3409 4.3935 4.3935 5.9550 5.9709 5.9760 5.9760 k = 0.3720-0.5137 0.3468 ( 9309 PWs) bands (ev): -53.3355 -53.3355 -30.1342 -30.1342 -29.5164 -29.5164 -29.4571 -29.4571 -10.6086 -10.6086 -9.2312 -9.2312 -9.2197 -9.2197 -1.6892 -1.6892 -0.7192 -0.7006 -0.6914 -0.6914 0.9732 0.9732 0.9844 1.0068 1.8159 1.8363 1.8363 1.8748 2.2090 2.2090 2.2350 2.2350 4.4502 4.4502 5.9650 5.9817 5.9856 5.9856 k = 0.3752-0.5085 0.3669 ( 9303 PWs) bands (ev): -53.3347 -53.3347 -30.1356 -30.1356 -29.5151 -29.5150 -29.4628 -29.4628 -10.5792 -10.5792 -9.2184 -9.2184 -9.2071 -9.2071 -1.6534 -1.6534 -0.7232 -0.7026 -0.6935 -0.6935 0.9345 0.9345 0.9481 0.9674 1.8114 1.8305 1.8306 1.8701 2.0771 2.0771 2.2517 2.2517 4.5064 4.5064 5.9754 5.9927 5.9955 5.9955 k = 0.3783-0.5033 0.3871 ( 9303 PWs) bands (ev): -53.3339 -53.3339 -30.1370 -30.1370 -29.5137 -29.5137 -29.4687 -29.4687 -10.5478 -10.5478 -9.2048 -9.2048 -9.1937 -9.1936 -1.6152 -1.6152 -0.7285 -0.7059 -0.6969 -0.6969 0.8985 0.8985 0.9146 0.9306 1.8026 1.8177 1.8178 1.8606 1.9448 1.9448 2.2702 2.2702 4.5622 4.5622 5.9860 6.0037 6.0055 6.0055 k = 0.3814-0.4981 0.4072 ( 9312 PWs) bands (ev): -53.3331 -53.3331 -30.1387 -30.1387 -29.5123 -29.5122 -29.4749 -29.4749 -10.5144 -10.5144 -9.1904 -9.1904 -9.1795 -9.1794 -1.5748 -1.5748 -0.7354 -0.7106 -0.7018 -0.7018 0.8654 0.8654 0.8840 0.8965 1.7751 1.7753 1.7895 1.8358 1.8360 1.8466 2.2899 2.2899 4.6179 4.6179 5.9965 6.0143 6.0153 6.0153 k = 0.3845-0.4930 0.4274 ( 9312 PWs) bands (ev): -53.3322 -53.3322 -30.1405 -30.1405 -29.5108 -29.5107 -29.4813 -29.4813 -10.4791 -10.4791 -9.1752 -9.1752 -9.1645 -9.1644 -1.5322 -1.5322 -0.7439 -0.7170 -0.7085 -0.7085 0.8355 0.8355 0.8566 0.8654 1.6538 1.6539 1.7723 1.8000 1.8001 1.8283 2.3107 2.3107 4.6735 4.6735 6.0063 6.0242 6.0246 6.0246 k = 0.3876-0.4878 0.4475 ( 9324 PWs) bands (ev): -53.3312 -53.3312 -30.1424 -30.1424 -29.5092 -29.5091 -29.4879 -29.4879 -10.4421 -10.4421 -9.1592 -9.1592 -9.1489 -9.1488 -1.4877 -1.4877 -0.7543 -0.7251 -0.7170 -0.7170 0.8088 0.8088 0.8323 0.8372 1.5163 1.5164 1.7514 1.7753 1.7754 1.8059 2.3325 2.3325 4.7291 4.7291 6.0152 6.0328 6.0328 6.0328 k = 0.3908-0.4826 0.4677 ( 9330 PWs) bands (ev): -53.3303 -53.3303 -30.1445 -30.1445 -29.5075 -29.5074 -29.4946 -29.4946 -10.4033 -10.4033 -9.1426 -9.1426 -9.1325 -9.1324 -1.4413 -1.4413 -0.7666 -0.7352 -0.7276 -0.7276 0.7853 0.7854 0.8113 0.8121 1.3763 1.3763 1.7272 1.7488 1.7488 1.7799 2.3553 2.3553 4.7850 4.7850 6.0224 6.0394 6.0394 6.0395 k = 0.3939-0.4774 0.4878 ( 9312 PWs) bands (ev): -53.3293 -53.3293 -30.1467 -30.1467 -29.5058 -29.5057 -29.5014 -29.5014 -10.3628 -10.3628 -9.1254 -9.1254 -9.1156 -9.1154 -1.3932 -1.3932 -0.7807 -0.7471 -0.7401 -0.7401 0.7651 0.7651 0.7898 0.7934 1.2355 1.2355 1.7001 1.7195 1.7195 1.7506 2.3791 2.3791 4.8412 4.8412 6.0272 6.0436 6.0437 6.0437 k = 0.3970-0.4722 0.5080 ( 9318 PWs) bands (ev): -53.3283 -53.3283 -30.1491 -30.1491 -29.5083 -29.5083 -29.5041 -29.5040 -10.3209 -10.3209 -9.1075 -9.1075 -9.0980 -9.0979 -1.3436 -1.3436 -0.7967 -0.7610 -0.7547 -0.7547 0.7479 0.7479 0.7702 0.7782 1.0946 1.0946 1.6708 1.6879 1.6879 1.7187 2.4037 2.4037 4.8978 4.8978 6.0290 6.0445 6.0451 6.0451 k = 0.4001-0.4671 0.5281 ( 9312 PWs) bands (ev): -53.3272 -53.3272 -30.1517 -30.1517 -29.5152 -29.5152 -29.5023 -29.5022 -10.2774 -10.2774 -9.0892 -9.0892 -9.0800 -9.0798 -1.2928 -1.2928 -0.8145 -0.7768 -0.7713 -0.7713 0.7331 0.7332 0.7527 0.7656 0.9541 0.9542 1.6400 1.6544 1.6544 1.6848 2.4291 2.4291 4.9547 4.9547 6.0271 6.0415 6.0426 6.0426 k = 0.4033-0.4619 0.5483 ( 9318 PWs) bands (ev): -53.3262 -53.3262 -30.1544 -30.1544 -29.5221 -29.5221 -29.5004 -29.5003 -10.2326 -10.2326 -9.0703 -9.0703 -9.0614 -9.0613 -1.2410 -1.2410 -0.8339 -0.7944 -0.7897 -0.7897 0.7198 0.7198 0.7369 0.7548 0.8153 0.8153 1.6086 1.6198 1.6198 1.6499 2.4553 2.4553 5.0120 5.0120 6.0206 6.0338 6.0358 6.0358 k = 0.4064-0.4567 0.5684 ( 9324 PWs) bands (ev): -53.3251 -53.3251 -30.1573 -30.1573 -29.5290 -29.5290 -29.4986 -29.4985 -10.1865 -10.1865 -9.0510 -9.0510 -9.0425 -9.0423 -1.1885 -1.1885 -0.8548 -0.8135 -0.8099 -0.8099 0.6707 0.6708 0.7150 0.7150 0.7220 0.7452 1.5775 1.5850 1.5850 1.6148 2.4822 2.4822 5.0698 5.0698 6.0091 6.0210 6.0239 6.0239 k = 0.4095-0.4515 0.5886 ( 9339 PWs) bands (ev): -53.3240 -53.3240 -30.1603 -30.1603 -29.5358 -29.5358 -29.4967 -29.4966 -10.1393 -10.1393 -9.0313 -9.0313 -9.0232 -9.0230 -1.1358 -1.1358 -0.8770 -0.8341 -0.8315 -0.8315 0.5373 0.5373 0.7016 0.7016 0.7072 0.7358 1.5478 1.5511 1.5511 1.5807 2.5096 2.5096 5.1279 5.1279 5.9922 6.0028 6.0067 6.0067 k = 0.4126-0.4464 0.6087 ( 9345 PWs) bands (ev): -53.3229 -53.3229 -30.1635 -30.1635 -29.5425 -29.5425 -29.4948 -29.4947 -10.0911 -10.0910 -9.0114 -9.0114 -9.0035 -9.0033 -1.0834 -1.0834 -0.9001 -0.8559 -0.8544 -0.8544 0.4037 0.4037 0.6905 0.6905 0.6913 0.7257 1.5193 1.5193 1.5208 1.5488 2.5376 2.5376 5.1864 5.1864 5.9697 5.9790 5.9840 5.9840 k = 0.4157-0.4412 0.6289 ( 9357 PWs) bands (ev): -53.3218 -53.3218 -30.1668 -30.1668 -29.5491 -29.5491 -29.4929 -29.4928 -10.0419 -10.0419 -8.9912 -8.9912 -8.9837 -8.9835 -1.0322 -1.0322 -0.9241 -0.8786 -0.8783 -0.8782 0.2733 0.2733 0.6735 0.6782 0.6782 0.7135 1.4909 1.4909 1.4977 1.5205 2.5660 2.5660 5.2452 5.2452 5.9417 5.9498 5.9558 5.9558 k = 0.4189-0.4360 0.6490 ( 9357 PWs) bands (ev): -53.3206 -53.3206 -30.1703 -30.1703 -29.5555 -29.5555 -29.4910 -29.4909 -9.9920 -9.9920 -8.9708 -8.9708 -8.9637 -8.9634 -0.9834 -0.9834 -0.9485 -0.9026 -0.9026 -0.9020 0.1475 0.1475 0.6525 0.6632 0.6632 0.6981 1.4672 1.4673 1.4796 1.4972 2.5948 2.5948 5.3043 5.3043 5.9083 5.9154 5.9222 5.9222 k = 0.4220-0.4308 0.6692 ( 9339 PWs) bands (ev): -53.3195 -53.3195 -30.1739 -30.1739 -29.5618 -29.5618 -29.4891 -29.4890 -9.9414 -9.9414 -8.9503 -8.9503 -8.9436 -8.9433 -0.9732 -0.9419 -0.9418 -0.9259 -0.9243 -0.9242 0.0282 0.0282 0.6277 0.6443 0.6443 0.6785 1.4495 1.4495 1.4674 1.4801 2.6238 2.6238 5.3634 5.3634 5.8700 5.8761 5.8837 5.8838 k = 0.4251-0.4256 0.6893 ( 9351 PWs) bands (ev): -53.3184 -53.3184 -30.1776 -30.1776 -29.5679 -29.5679 -29.4872 -29.4871 -9.8904 -9.8904 -8.9297 -8.9297 -8.9234 -8.9231 -0.9979 -0.9548 -0.9548 -0.9499 -0.8984 -0.8984 -0.0816 -0.0816 0.5984 0.6209 0.6209 0.6537 1.4385 1.4385 1.4619 1.4700 2.6530 2.6530 5.4226 5.4226 5.8270 5.8323 5.8407 5.8407 k = 0.4282-0.4205 0.7095 ( 9375 PWs) bands (ev): -53.3173 -53.3173 -30.1814 -30.1814 -29.5738 -29.5738 -29.4853 -29.4852 -9.8391 -9.8391 -8.9092 -8.9092 -8.9033 -8.9030 -1.0224 -0.9796 -0.9796 -0.9738 -0.8722 -0.8722 -0.1773 -0.1773 0.5644 0.5923 0.5923 0.6235 1.4350 1.4350 1.4634 1.4676 2.6823 2.6823 5.4817 5.4817 5.7798 5.7844 5.7934 5.7934 k = 0.4313-0.4153 0.7296 ( 9357 PWs) bands (ev): -53.3163 -53.3163 -30.1853 -30.1853 -29.5794 -29.5794 -29.4835 -29.4833 -9.7876 -9.7876 -8.8888 -8.8888 -8.8833 -8.8830 -1.0464 -1.0044 -1.0044 -0.9974 -0.8638 -0.8638 -0.2520 -0.2519 0.5259 0.5585 0.5585 0.5878 1.4389 1.4389 1.4718 1.4728 2.7115 2.7115 5.5405 5.5405 5.7289 5.7329 5.7425 5.7425 k = 0.4345-0.4101 0.7498 ( 9369 PWs) bands (ev): -53.3152 -53.3152 -30.1892 -30.1892 -29.5848 -29.5848 -29.4816 -29.4815 -9.7361 -9.7361 -8.8686 -8.8686 -8.8634 -8.8631 -1.0696 -1.0288 -1.0288 -1.0205 -0.8808 -0.8808 -0.2985 -0.2985 0.4834 0.5200 0.5200 0.5470 1.4501 1.4501 1.4853 1.4866 2.7406 2.7406 5.5988 5.5988 5.6747 5.6781 5.6884 5.6884 k = 0.4376-0.4049 0.7699 ( 9351 PWs) bands (ev): -53.3142 -53.3142 -30.1932 -30.1932 -29.5900 -29.5900 -29.4798 -29.4797 -9.6848 -9.6848 -8.8486 -8.8486 -8.8439 -8.8436 -1.0920 -1.0525 -1.0525 -1.0428 -0.9255 -0.9255 -0.3145 -0.3145 0.4373 0.4772 0.4772 0.5020 1.4679 1.4679 1.5044 1.5074 2.7694 2.7694 5.6175 5.6205 5.6299 5.6299 5.6579 5.6579 k = 0.4407-0.3998 0.7901 ( 9369 PWs) bands (ev): -53.3131 -53.3131 -30.1972 -30.1972 -29.5949 -29.5949 -29.4781 -29.4780 -9.6339 -9.6339 -8.8290 -8.8290 -8.8246 -8.8243 -1.1134 -1.0754 -1.0754 -1.0643 -0.9926 -0.9926 -0.3051 -0.3051 0.3886 0.4312 0.4312 0.4535 1.4915 1.4915 1.5293 1.5335 2.7979 2.7979 5.5579 5.5605 5.5712 5.5712 5.7142 5.7142 k = 0.4438-0.3946 0.8102 ( 9378 PWs) bands (ev): -53.3122 -53.3122 -30.2012 -30.2012 -29.5995 -29.5995 -29.4764 -29.4763 -9.5836 -9.5836 -8.8097 -8.8097 -8.8058 -8.8055 -1.1335 -1.0972 -1.0972 -1.0847 -1.0739 -1.0739 -0.2788 -0.2788 0.3379 0.3826 0.3826 0.4025 1.5201 1.5201 1.5592 1.5640 2.8259 2.8259 5.4963 5.4985 5.5098 5.5098 5.7702 5.7702 k = 0.4469-0.3894 0.8304 ( 9366 PWs) bands (ev): -53.3112 -53.3112 -30.2052 -30.2052 -29.6039 -29.6039 -29.4747 -29.4746 -9.5342 -9.5341 -8.7910 -8.7910 -8.7874 -8.7871 -1.1624 -1.1623 -1.1523 -1.1177 -1.1177 -1.1040 -0.2425 -0.2425 0.2860 0.3324 0.3324 0.3497 1.5530 1.5530 1.5932 1.5984 2.8533 2.8533 5.4332 5.4351 5.4468 5.4468 5.8250 5.8250 k = 0.4501-0.3842 0.8505 ( 9384 PWs) bands (ev): -53.3103 -53.3103 -30.2091 -30.2091 -29.6080 -29.6080 -29.4732 -29.4731 -9.4857 -9.4857 -8.7728 -8.7728 -8.7696 -8.7693 -1.2534 -1.2534 -1.1696 -1.1370 -1.1370 -1.1220 -0.2007 -0.2007 0.2335 0.2812 0.2812 0.2960 1.5892 1.5892 1.6306 1.6359 2.8799 2.8799 5.3689 5.3705 5.3827 5.3827 5.8785 5.8785 k = 0.4532-0.3791 0.8707 ( 9384 PWs) bands (ev): -53.3094 -53.3094 -30.2129 -30.2129 -29.6118 -29.6118 -29.4716 -29.4716 -9.4385 -9.4385 -8.7553 -8.7553 -8.7524 -8.7521 -1.3442 -1.3442 -1.1855 -1.1549 -1.1549 -1.1386 -0.1562 -0.1562 0.1811 0.2299 0.2299 0.2420 1.6281 1.6281 1.6706 1.6759 2.9058 2.9058 5.3040 5.3053 5.3181 5.3181 5.9302 5.9302 k = 0.4563-0.3739 0.8908 ( 9369 PWs) bands (ev): -53.3086 -53.3086 -30.2167 -30.2167 -29.6154 -29.6154 -29.4702 -29.4701 -9.3927 -9.3927 -8.7384 -8.7384 -8.7360 -8.7356 -1.4331 -1.4331 -1.1997 -1.1714 -1.1714 -1.1539 -0.1106 -0.1106 0.1294 0.1790 0.1790 0.1884 1.6690 1.6690 1.7125 1.7177 2.9306 2.9306 5.2389 5.2401 5.2533 5.2533 5.9801 5.9801 k = 0.4594-0.3687 0.9110 ( 9351 PWs) bands (ev): -53.3078 -53.3078 -30.2203 -30.2203 -29.6187 -29.6187 -29.4688 -29.4687 -9.3487 -9.3487 -8.7224 -8.7224 -8.7203 -8.7200 -1.5189 -1.5189 -1.2123 -1.1864 -1.1864 -1.1678 -0.0653 -0.0653 0.0789 0.1292 0.1292 0.1357 1.7111 1.7111 1.7558 1.7607 2.9544 2.9544 5.1742 5.1752 5.1890 5.1890 6.0278 6.0278 k = 0.4625-0.3635 0.9311 ( 9351 PWs) bands (ev): -53.3070 -53.3070 -30.2238 -30.2237 -29.6217 -29.6217 -29.4675 -29.4675 -9.3067 -9.3067 -8.7072 -8.7072 -8.7054 -8.7051 -1.6008 -1.6008 -1.2232 -1.1999 -1.1999 -1.1803 -0.0211 -0.0211 0.0301 0.0809 0.0809 0.0844 1.7540 1.7540 1.7997 1.8044 2.9770 2.9770 5.1104 5.1112 5.1257 5.1257 6.0732 6.0732 k = 0.4657-0.3583 0.9513 ( 9351 PWs) bands (ev): -53.3063 -53.3063 -30.2270 -30.2270 -29.6244 -29.6244 -29.4663 -29.4663 -9.2668 -9.2668 -8.6930 -8.6930 -8.6915 -8.6912 -1.6779 -1.6779 -1.2325 -1.2119 -1.2119 -1.1914 -0.0165 0.0211 0.0211 0.0348 0.0349 0.0350 1.7969 1.7969 1.8437 1.8480 2.9983 2.9983 5.0481 5.0488 5.0639 5.0639 6.1159 6.1159 k = 0.4688-0.3532 0.9714 ( 9339 PWs) bands (ev): -53.3057 -53.3057 -30.2301 -30.2301 -29.6269 -29.6269 -29.4652 -29.4651 -9.2294 -9.2294 -8.6797 -8.6797 -8.6785 -8.6782 -1.7500 -1.7500 -1.2402 -1.2224 -1.2224 -1.2012 -0.0605 -0.0121 -0.0096 -0.0096 0.0620 0.0620 1.8392 1.8392 1.8871 1.8911 3.0182 3.0182 4.9879 4.9884 5.0042 5.0042 6.1557 6.1557 k = 0.4719-0.3480 0.9916 ( 9339 PWs) bands (ev): -53.3051 -53.3051 -30.2330 -30.2330 -29.6291 -29.6291 -29.4642 -29.4641 -9.1947 -9.1947 -8.6675 -8.6675 -8.6666 -8.6663 -1.8164 -1.8164 -1.2464 -1.2316 -1.2316 -1.2098 -0.1015 -0.0565 -0.0507 -0.0507 0.0996 0.0996 1.8803 1.8803 1.9293 1.9329 3.0365 3.0365 4.9305 4.9308 4.9473 4.9473 6.1924 6.1924 k = 0.4750-0.3428 1.0117 ( 9339 PWs) bands (ev): -53.3045 -53.3045 -30.2356 -30.2356 -29.6311 -29.6311 -29.4633 -29.4632 -9.1629 -9.1629 -8.6565 -8.6565 -8.6557 -8.6555 -1.8769 -1.8769 -1.2511 -1.2393 -1.2393 -1.2173 -0.1391 -0.0979 -0.0886 -0.0886 0.1343 0.1343 1.9195 1.9195 1.9696 1.9729 3.0532 3.0532 4.8764 4.8766 4.8939 4.8939 6.2258 6.2258 k = 0.4782-0.3376 1.0319 ( 9339 PWs) bands (ev): -53.3041 -53.3041 -30.2380 -30.2380 -29.6328 -29.6328 -29.4624 -29.4624 -9.1342 -9.1342 -8.6466 -8.6466 -8.6460 -8.6458 -1.9310 -1.9310 -1.2544 -1.2458 -1.2458 -1.2238 -0.1729 -0.1358 -0.1230 -0.1230 0.1657 0.1657 1.9563 1.9563 2.0074 2.0103 3.0682 3.0682 4.8263 4.8265 4.8445 4.8445 6.2558 6.2558 k = 0.4813-0.3325 1.0520 ( 9345 PWs) bands (ev): -53.3036 -53.3036 -30.2400 -30.2400 -29.6343 -29.6343 -29.4617 -29.4617 -9.1089 -9.1089 -8.6379 -8.6379 -8.6375 -8.6373 -1.9785 -1.9785 -1.2565 -1.2512 -1.2512 -1.2294 -0.2026 -0.1699 -0.1536 -0.1536 0.1934 0.1934 1.9899 1.9899 2.0420 2.0445 3.0813 3.0814 4.7811 4.7812 4.7999 4.7999 6.2821 6.2821 k = 0.4844-0.3273 1.0722 ( 9357 PWs) bands (ev): -53.3033 -53.3033 -30.2418 -30.2418 -29.6356 -29.6356 -29.4611 -29.4611 -9.0871 -9.0871 -8.6305 -8.6305 -8.6302 -8.6301 -2.0192 -2.0192 -1.2575 -1.2554 -1.2554 -1.2342 -0.2278 -0.1999 -0.1800 -0.1800 0.2173 0.2173 2.0197 2.0197 2.0728 2.0749 3.0926 3.0926 4.7413 4.7414 4.7607 4.7607 6.3046 6.3046 k = 0.4875-0.3221 1.0923 ( 9348 PWs) bands (ev): -53.3030 -53.3030 -30.2433 -30.2433 -29.6366 -29.6366 -29.4606 -29.4606 -9.0691 -9.0691 -8.6244 -8.6244 -8.6242 -8.6241 -2.0527 -2.0527 -1.2587 -1.2587 -1.2576 -1.2385 -0.2483 -0.2255 -0.2020 -0.2020 0.2372 0.2372 2.0451 2.0451 2.0990 2.1007 3.1020 3.1020 4.7077 4.7077 4.7276 4.7276 6.3231 6.3231 k = 0.4906-0.3169 1.1125 ( 9354 PWs) bands (ev): -53.3028 -53.3028 -30.2445 -30.2445 -29.6374 -29.6374 -29.4602 -29.4602 -9.0549 -9.0549 -8.6196 -8.6196 -8.6194 -8.6194 -2.0790 -2.0790 -1.2612 -1.2612 -1.2569 -1.2422 -0.2638 -0.2464 -0.2193 -0.2193 0.2528 0.2528 2.0655 2.0655 2.1202 2.1215 3.1093 3.1093 4.6807 4.6808 4.7012 4.7012 6.3377 6.3377 k = 0.4938-0.3117 1.1326 ( 9366 PWs) bands (ev): -53.3026 -53.3026 -30.2453 -30.2453 -29.6380 -29.6380 -29.4599 -29.4599 -9.0446 -9.0446 -8.6162 -8.6162 -8.6160 -8.6160 -2.0979 -2.0979 -1.2629 -1.2629 -1.2555 -1.2456 -0.2741 -0.2624 -0.2319 -0.2319 0.2640 0.2640 2.0804 2.0804 2.1358 2.1366 3.1145 3.1145 4.6611 4.6611 4.6819 4.6819 6.3481 6.3481 k = 0.4969-0.3066 1.1528 ( 9366 PWs) bands (ev): -53.3025 -53.3025 -30.2458 -30.2458 -29.6383 -29.6383 -29.4597 -29.4597 -9.0385 -9.0385 -8.6142 -8.6142 -8.6139 -8.6139 -2.1093 -2.1093 -1.2638 -1.2638 -1.2536 -1.2486 -0.2792 -0.2733 -0.2395 -0.2395 0.2708 0.2708 2.0895 2.0895 2.1454 2.1458 3.1177 3.1177 4.6492 4.6492 4.6702 4.6702 6.3544 6.3544 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0364 -9.0364 -8.6135 -8.6135 -8.6132 -8.6132 -2.1131 -2.1131 -1.2642 -1.2642 -1.2513 -1.2513 -0.2789 -0.2789 -0.2420 -0.2420 0.2731 0.2731 2.0926 2.0926 2.1488 2.1488 3.1187 3.1187 4.6451 4.6451 4.6663 4.6663 6.3565 6.3565 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0364 -9.0364 -8.6135 -8.6135 -8.6132 -8.6132 -2.1131 -2.1131 -1.2642 -1.2642 -1.2513 -1.2513 -0.2789 -0.2789 -0.2420 -0.2420 0.2731 0.2731 2.0926 2.0926 2.1488 2.1488 3.1187 3.1187 4.6451 4.6451 4.6663 4.6663 6.3565 6.3565 k = 0.4901-0.2826 1.1729 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0365 -9.0365 -8.6135 -8.6135 -8.6132 -8.6132 -2.1132 -2.1132 -1.2641 -1.2641 -1.2515 -1.2508 -0.2794 -0.2785 -0.2421 -0.2421 0.2727 0.2728 2.0930 2.0931 2.1492 2.1492 3.1182 3.1183 4.6455 4.6455 4.6666 4.6667 6.3565 6.3565 k = 0.4801-0.2637 1.1729 ( 9376 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0369 -9.0369 -8.6134 -8.6134 -8.6131 -8.6131 -2.1134 -2.1133 -1.2638 -1.2637 -1.2516 -1.2501 -0.2801 -0.2783 -0.2423 -0.2423 0.2716 0.2718 2.0943 2.0944 2.1505 2.1507 3.1168 3.1169 4.6465 4.6465 4.6675 4.6677 6.3563 6.3564 k = 0.4702-0.2449 1.1729 ( 9376 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0375 -9.0375 -8.6134 -8.6134 -8.6127 -8.6127 -2.1137 -2.1137 -1.2633 -1.2632 -1.2515 -1.2492 -0.2810 -0.2783 -0.2426 -0.2426 0.2699 0.2702 2.0963 2.0964 2.1529 2.1531 3.1145 3.1146 4.6481 4.6481 4.6691 4.6694 6.3561 6.3562 k = 0.4602-0.2260 1.1729 ( 9370 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6384 -29.6384 -29.4597 -29.4597 -9.0384 -9.0384 -8.6134 -8.6134 -8.6122 -8.6122 -2.1141 -2.1141 -1.2626 -1.2626 -1.2512 -1.2482 -0.2820 -0.2784 -0.2430 -0.2430 0.2676 0.2680 2.0989 2.0990 2.1564 2.1566 3.1112 3.1114 4.6503 4.6503 4.6713 4.6717 6.3558 6.3559 k = 0.4503-0.2072 1.1729 ( 9364 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6383 -29.6383 -29.4597 -29.4597 -9.0395 -9.0395 -8.6134 -8.6134 -8.6116 -8.6116 -2.1146 -2.1146 -1.2618 -1.2617 -1.2507 -1.2469 -0.2833 -0.2789 -0.2434 -0.2433 0.2648 0.2652 2.1017 2.1018 2.1612 2.1614 3.1072 3.1074 4.6532 4.6532 4.6741 4.6746 6.3555 6.3556 k = 0.4403-0.1884 1.1729 ( 9362 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6383 -29.6383 -29.4597 -29.4597 -9.0408 -9.0408 -8.6134 -8.6134 -8.6109 -8.6109 -2.1152 -2.1152 -1.2608 -1.2607 -1.2500 -1.2455 -0.2849 -0.2795 -0.2437 -0.2436 0.2615 0.2619 2.1046 2.1046 2.1672 2.1674 3.1023 3.1027 4.6566 4.6567 4.6775 4.6781 6.3550 6.3552 k = 0.4304-0.1695 1.1729 ( 9356 PWs) bands (ev): -53.3025 -53.3025 -30.2458 -30.2458 -29.6383 -29.6383 -29.4597 -29.4597 -9.0423 -9.0423 -8.6135 -8.6134 -8.6101 -8.6101 -2.1159 -2.1159 -1.2597 -1.2596 -1.2492 -1.2439 -0.2868 -0.2805 -0.2439 -0.2437 0.2577 0.2582 2.1074 2.1074 2.1744 2.1746 3.0968 3.0972 4.6606 4.6607 4.6815 4.6821 6.3545 6.3547 k = 0.4204-0.1507 1.1729 ( 9357 PWs) bands (ev): -53.3025 -53.3025 -30.2457 -30.2457 -29.6383 -29.6383 -29.4598 -29.4598 -9.0441 -9.0440 -8.6135 -8.6135 -8.6092 -8.6092 -2.1166 -2.1165 -1.2586 -1.2584 -1.2483 -1.2422 -0.2889 -0.2818 -0.2439 -0.2436 0.2536 0.2541 2.1100 2.1101 2.1828 2.1830 3.0907 3.0911 4.6652 4.6653 4.6860 4.6867 6.3538 6.3541 k = 0.4105-0.1319 1.1729 ( 9349 PWs) bands (ev): -53.3025 -53.3025 -30.2457 -30.2457 -29.6382 -29.6382 -29.4598 -29.4598 -9.0459 -9.0459 -8.6135 -8.6135 -8.6083 -8.6083 -2.1172 -2.1172 -1.2574 -1.2572 -1.2472 -1.2404 -0.2912 -0.2834 -0.2437 -0.2432 0.2492 0.2498 2.1123 2.1125 2.1921 2.1922 3.0840 3.0845 4.6702 4.6704 4.6911 4.6918 6.3531 6.3534 k = 0.4005-0.1130 1.1729 ( 9345 PWs) bands (ev): -53.3026 -53.3026 -30.2456 -30.2456 -29.6382 -29.6382 -29.4598 -29.4598 -9.0479 -9.0479 -8.6136 -8.6135 -8.6074 -8.6074 -2.1179 -2.1178 -1.2561 -1.2558 -1.2460 -1.2385 -0.2936 -0.2852 -0.2433 -0.2426 0.2446 0.2452 2.1145 2.1147 2.2020 2.2021 3.0769 3.0774 4.6757 4.6759 4.6966 4.6973 6.3523 6.3526 k = 0.3906-0.0942 1.1729 ( 9347 PWs) bands (ev): -53.3026 -53.3026 -30.2455 -30.2455 -29.6381 -29.6381 -29.4598 -29.4598 -9.0501 -9.0501 -8.6136 -8.6136 -8.6064 -8.6064 -2.1185 -2.1184 -1.2549 -1.2545 -1.2448 -1.2366 -0.2962 -0.2871 -0.2428 -0.2417 0.2399 0.2405 2.1165 2.1168 2.2123 2.2124 3.0695 3.0700 4.6816 4.6819 4.7025 4.7033 6.3514 6.3517 k = 0.3806-0.0753 1.1729 ( 9353 PWs) bands (ev): -53.3026 -53.3026 -30.2454 -30.2454 -29.6380 -29.6380 -29.4599 -29.4599 -9.0524 -9.0523 -8.6137 -8.6136 -8.6055 -8.6055 -2.1189 -2.1189 -1.2536 -1.2531 -1.2436 -1.2347 -0.2987 -0.2889 -0.2420 -0.2407 0.2351 0.2357 2.1183 2.1188 2.2226 2.2228 3.0619 3.0624 4.6880 4.6883 4.7089 4.7096 6.3504 6.3507 k = 0.3707-0.0565 1.1729 ( 9349 PWs) bands (ev): -53.3026 -53.3026 -30.2453 -30.2453 -29.6380 -29.6380 -29.4599 -29.4599 -9.0547 -9.0547 -8.6137 -8.6137 -8.6047 -8.6046 -2.1193 -2.1192 -1.2523 -1.2517 -1.2424 -1.2328 -0.3011 -0.2907 -0.2412 -0.2395 0.2303 0.2309 2.1202 2.1206 2.2327 2.2329 3.0541 3.0547 4.6947 4.6951 4.7156 4.7164 6.3493 6.3496 k = 0.3607-0.0377 1.1729 ( 9345 PWs) bands (ev): -53.3026 -53.3026 -30.2452 -30.2452 -29.6379 -29.6379 -29.4599 -29.4599 -9.0572 -9.0571 -8.6138 -8.6137 -8.6039 -8.6038 -2.1195 -2.1195 -1.2510 -1.2503 -1.2412 -1.2309 -0.3033 -0.2923 -0.2402 -0.2382 0.2254 0.2261 2.1219 2.1225 2.2422 2.2425 3.0463 3.0469 4.7017 4.7023 4.7227 4.7234 6.3481 6.3484 k = 0.3508-0.0188 1.1729 ( 9346 PWs) bands (ev): -53.3026 -53.3026 -30.2451 -30.2451 -29.6378 -29.6378 -29.4600 -29.4600 -9.0597 -9.0596 -8.6138 -8.6138 -8.6032 -8.6032 -2.1195 -2.1195 -1.2498 -1.2489 -1.2401 -1.2291 -0.3052 -0.2936 -0.2392 -0.2368 0.2207 0.2213 2.1237 2.1243 2.2510 2.2513 3.0386 3.0392 4.7091 4.7097 4.7300 4.7307 6.3467 6.3471 k = 0.3408-0.0000 1.1729 ( 9353 PWs) bands (ev): -53.3027 -53.3027 -30.2450 -30.2450 -29.6378 -29.6378 -29.4600 -29.4600 -9.0622 -9.0622 -8.6139 -8.6138 -8.6026 -8.6026 -2.1194 -2.1193 -1.2486 -1.2475 -1.2390 -1.2273 -0.3067 -0.2945 -0.2381 -0.2353 0.2160 0.2166 2.1255 2.1261 2.2588 2.2592 3.0311 3.0317 4.7168 4.7174 4.7377 4.7384 6.3453 6.3457 k = 0.3309 0.0188 1.1729 ( 9337 PWs) bands (ev): -53.3027 -53.3027 -30.2449 -30.2449 -29.6377 -29.6377 -29.4601 -29.4600 -9.0648 -9.0648 -8.6139 -8.6139 -8.6022 -8.6021 -2.1190 -2.1189 -1.2474 -1.2462 -1.2381 -1.2257 -0.3078 -0.2949 -0.2370 -0.2339 0.2114 0.2120 2.1273 2.1280 2.2653 2.2658 3.0239 3.0244 4.7247 4.7254 4.7456 4.7462 6.3437 6.3441 k = 0.3209 0.0377 1.1729 ( 9334 PWs) bands (ev): -53.3027 -53.3027 -30.2448 -30.2448 -29.6376 -29.6376 -29.4601 -29.4601 -9.0673 -9.0673 -8.6140 -8.6139 -8.6019 -8.6018 -2.1183 -2.1183 -1.2462 -1.2449 -1.2373 -1.2242 -0.3083 -0.2948 -0.2359 -0.2325 0.2069 0.2075 2.1292 2.1299 2.2705 2.2710 3.0170 3.0175 4.7328 4.7336 4.7537 4.7543 6.3420 6.3424 k = 0.3110 0.0565 1.1729 ( 9338 PWs) bands (ev): -53.3027 -53.3027 -30.2446 -30.2446 -29.6375 -29.6375 -29.4601 -29.4601 -9.0699 -9.0699 -8.6141 -8.6140 -8.6017 -8.6017 -2.1174 -2.1174 -1.2451 -1.2437 -1.2366 -1.2228 -0.3082 -0.2941 -0.2348 -0.2311 0.2026 0.2031 2.1311 2.1318 2.2741 2.2747 3.0105 3.0110 4.7411 4.7420 4.7620 4.7625 6.3402 6.3406 k = 0.3010 0.0753 1.1729 ( 9350 PWs) bands (ev): -53.3028 -53.3028 -30.2445 -30.2445 -29.6374 -29.6374 -29.4602 -29.4602 -9.0725 -9.0725 -8.6141 -8.6141 -8.6018 -8.6017 -2.1162 -2.1162 -1.2440 -1.2425 -1.2360 -1.2215 -0.3075 -0.2927 -0.2338 -0.2298 0.1984 0.1989 2.1331 2.1338 2.2760 2.2768 3.0044 3.0049 4.7495 4.7505 4.7704 4.7709 6.3383 6.3387 k = 0.2911 0.0942 1.1729 ( 9357 PWs) bands (ev): -53.3028 -53.3028 -30.2443 -30.2443 -29.6373 -29.6373 -29.4603 -29.4602 -9.0751 -9.0751 -8.6142 -8.6141 -8.6020 -8.6019 -2.1147 -2.1147 -1.2430 -1.2414 -1.2355 -1.2203 -0.3062 -0.2906 -0.2327 -0.2285 0.1943 0.1948 2.1351 2.1358 2.2763 2.2771 2.9989 2.9994 4.7580 4.7592 4.7789 4.7793 6.3363 6.3366 k = 0.2811 0.1130 1.1729 ( 9356 PWs) bands (ev): -53.3028 -53.3028 -30.2442 -30.2442 -29.6372 -29.6372 -29.4603 -29.4603 -9.0777 -9.0777 -8.6143 -8.6142 -8.6024 -8.6023 -2.1129 -2.1129 -1.2420 -1.2404 -1.2352 -1.2192 -0.3042 -0.2879 -0.2317 -0.2274 0.1904 0.1908 2.1371 2.1379 2.2748 2.2758 2.9940 2.9944 4.7666 4.7678 4.7875 4.7879 6.3341 6.3345 k = 0.2712 0.1319 1.1729 ( 9358 PWs) bands (ev): -53.3029 -53.3029 -30.2440 -30.2440 -29.6371 -29.6371 -29.4604 -29.4603 -9.0802 -9.0802 -8.6143 -8.6143 -8.6030 -8.6029 -2.1108 -2.1108 -1.2411 -1.2394 -1.2349 -1.2182 -0.3016 -0.2845 -0.2308 -0.2263 0.1866 0.1870 2.1392 2.1400 2.2715 2.2727 2.9896 2.9900 4.7752 4.7765 4.7960 4.7964 6.3319 6.3322 k = 0.2613 0.1507 1.1729 ( 9352 PWs) bands (ev): -53.3029 -53.3029 -30.2438 -30.2438 -29.6369 -29.6369 -29.4604 -29.4604 -9.0828 -9.0828 -8.6144 -8.6144 -8.6037 -8.6037 -2.1084 -2.1083 -1.2402 -1.2385 -1.2348 -1.2173 -0.2983 -0.2804 -0.2298 -0.2253 0.1830 0.1834 2.1413 2.1420 2.2666 2.2679 2.9858 2.9862 4.7838 4.7852 4.8046 4.8049 6.3295 6.3298 k = 0.2513 0.1695 1.1729 ( 9345 PWs) bands (ev): -53.3029 -53.3029 -30.2436 -30.2436 -29.6368 -29.6368 -29.4605 -29.4605 -9.0853 -9.0853 -8.6145 -8.6145 -8.6047 -8.6046 -2.1056 -2.1056 -1.2394 -1.2377 -1.2347 -1.2165 -0.2946 -0.2756 -0.2288 -0.2244 0.1795 0.1798 2.1433 2.1440 2.2601 2.2616 2.9826 2.9829 4.7923 4.7937 4.8130 4.8132 6.3270 6.3273 k = 0.2414 0.1884 1.1729 ( 9343 PWs) bands (ev): -53.3030 -53.3030 -30.2434 -30.2434 -29.6367 -29.6367 -29.4606 -29.4605 -9.0878 -9.0878 -8.6146 -8.6146 -8.6058 -8.6057 -2.1025 -2.1024 -1.2387 -1.2370 -1.2347 -1.2158 -0.2903 -0.2702 -0.2277 -0.2236 0.1761 0.1764 2.1453 2.1459 2.2523 2.2539 2.9799 2.9802 4.8007 4.8022 4.8212 4.8214 6.3245 6.3247 k = 0.2314 0.2072 1.1729 ( 9341 PWs) bands (ev): -53.3030 -53.3030 -30.2432 -30.2432 -29.6366 -29.6366 -29.4606 -29.4606 -9.0903 -9.0903 -8.6148 -8.6147 -8.6071 -8.6070 -2.0990 -2.0990 -1.2380 -1.2364 -1.2347 -1.2151 -0.2857 -0.2644 -0.2265 -0.2228 0.1729 0.1731 2.1471 2.1476 2.2432 2.2450 2.9778 2.9780 4.8089 4.8104 4.8292 4.8294 6.3219 6.3221 k = 0.2215 0.2260 1.1729 ( 9335 PWs) bands (ev): -53.3031 -53.3031 -30.2430 -30.2430 -29.6364 -29.6364 -29.4607 -29.4607 -9.0929 -9.0929 -8.6149 -8.6148 -8.6086 -8.6085 -2.0952 -2.0952 -1.2375 -1.2358 -1.2347 -1.2145 -0.2809 -0.2581 -0.2250 -0.2219 0.1697 0.1699 2.1485 2.1490 2.2333 2.2353 2.9761 2.9763 4.8169 4.8185 4.8369 4.8370 6.3192 6.3193 k = 0.2115 0.2449 1.1729 ( 9337 PWs) bands (ev): -53.3031 -53.3031 -30.2428 -30.2428 -29.6363 -29.6363 -29.4608 -29.4607 -9.0954 -9.0954 -8.6150 -8.6149 -8.6102 -8.6101 -2.0910 -2.0910 -1.2371 -1.2353 -1.2347 -1.2140 -0.2760 -0.2515 -0.2232 -0.2209 0.1667 0.1669 2.1494 2.1497 2.2229 2.2251 2.9749 2.9751 4.8246 4.8262 4.8443 4.8444 6.3164 6.3165 k = 0.2016 0.2637 1.1729 ( 9340 PWs) bands (ev): -53.3031 -53.3031 -30.2426 -30.2426 -29.6361 -29.6361 -29.4608 -29.4608 -9.0980 -9.0980 -8.6152 -8.6151 -8.6119 -8.6118 -2.0865 -2.0865 -1.2369 -1.2349 -1.2347 -1.2134 -0.2711 -0.2449 -0.2209 -0.2196 0.1638 0.1639 2.1493 2.1495 2.2127 2.2152 2.9740 2.9741 4.8320 4.8336 4.8512 4.8513 6.3136 6.3137 k = 0.1916 0.2826 1.1729 ( 9346 PWs) bands (ev): -53.3032 -53.3032 -30.2424 -30.2424 -29.6360 -29.6360 -29.4609 -29.4609 -9.1006 -9.1006 -8.6154 -8.6153 -8.6137 -8.6136 -2.0817 -2.0817 -1.2368 -1.2345 -1.2344 -1.2130 -0.2666 -0.2387 -0.2180 -0.2176 0.1609 0.1610 2.1475 2.1476 2.2035 2.2062 2.9734 2.9735 4.8390 4.8406 4.8578 4.8579 6.3107 6.3108 k = 0.1817 0.3014 1.1729 ( 9359 PWs) bands (ev): -53.3032 -53.3032 -30.2421 -30.2421 -29.6358 -29.6358 -29.4610 -29.4610 -9.1032 -9.1032 -8.6157 -8.6157 -8.6155 -8.6153 -2.0765 -2.0765 -1.2370 -1.2341 -1.2341 -1.2125 -0.2626 -0.2335 -0.2144 -0.2144 0.1581 0.1581 2.1433 2.1433 2.1964 2.1993 2.9730 2.9730 4.8455 4.8471 4.8641 4.8641 6.3078 6.3078 k = 0.1817 0.3014 1.1729 ( 9359 PWs) bands (ev): -53.3032 -53.3032 -30.2421 -30.2421 -29.6358 -29.6358 -29.4610 -29.4610 -9.1032 -9.1032 -8.6157 -8.6157 -8.6155 -8.6153 -2.0765 -2.0765 -1.2370 -1.2341 -1.2341 -1.2125 -0.2626 -0.2335 -0.2144 -0.2144 0.1581 0.1581 2.1433 2.1433 2.1964 2.1993 2.9730 2.9730 4.8455 4.8471 4.8641 4.8641 6.3078 6.3078 k = 0.1785 0.2962 1.1527 ( 9356 PWs) bands (ev): -53.3030 -53.3030 -30.2436 -30.2436 -29.6368 -29.6368 -29.4605 -29.4605 -9.0872 -9.0872 -8.6091 -8.6091 -8.6089 -8.6088 -2.1084 -2.1084 -1.2359 -1.2359 -1.2353 -1.2152 -0.2854 -0.2616 -0.2387 -0.2387 0.1745 0.1745 2.1788 2.1788 2.2330 2.2356 2.9743 2.9743 4.8069 4.8086 4.8263 4.8263 6.3256 6.3256 k = 0.1754 0.2910 1.1325 ( 9347 PWs) bands (ev): -53.3027 -53.3027 -30.2447 -30.2447 -29.6375 -29.6375 -29.4601 -29.4601 -9.0751 -9.0751 -8.6039 -8.6038 -8.6036 -8.6036 -2.1328 -2.1328 -1.2370 -1.2370 -1.2331 -1.2177 -0.3032 -0.2850 -0.2584 -0.2584 0.1864 0.1864 2.2101 2.2101 2.2653 2.2675 2.9733 2.9733 4.7743 4.7761 4.7945 4.7945 6.3394 6.3394 k = 0.1723 0.2858 1.1122 ( 9329 PWs) bands (ev): -53.3026 -53.3026 -30.2454 -30.2454 -29.6381 -29.6381 -29.4599 -29.4599 -9.0670 -9.0670 -8.5999 -8.5999 -8.5997 -8.5997 -2.1497 -2.1497 -1.2375 -1.2375 -1.2303 -1.2200 -0.3156 -0.3034 -0.2731 -0.2731 0.1938 0.1938 2.2364 2.2364 2.2926 2.2943 2.9700 2.9700 4.7484 4.7504 4.7693 4.7693 6.3493 6.3493 k = 0.1691 0.2806 1.0920 ( 9323 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6383 -29.6383 -29.4597 -29.4597 -9.0631 -9.0631 -8.5973 -8.5973 -8.5971 -8.5971 -2.1589 -2.1589 -1.2375 -1.2375 -1.2273 -1.2222 -0.3224 -0.3165 -0.2827 -0.2827 0.1966 0.1966 2.2573 2.2573 2.3143 2.3157 2.9642 2.9642 4.7298 4.7318 4.7512 4.7512 6.3551 6.3551 k = 0.1660 0.2754 1.0718 ( 9323 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0634 -9.0634 -8.5961 -8.5961 -8.5958 -8.5958 -2.1604 -2.1604 -1.2372 -1.2372 -1.2245 -1.2241 -0.3241 -0.3237 -0.2871 -0.2871 0.1947 0.1947 2.2724 2.2724 2.3301 2.3311 2.9561 2.9561 4.7188 4.7209 4.7406 4.7406 6.3568 6.3568 k = 0.1629 0.2702 1.0516 ( 9323 PWs) bands (ev): -53.3025 -53.3025 -30.2457 -30.2457 -29.6382 -29.6382 -29.4598 -29.4598 -9.0678 -9.0678 -8.5962 -8.5962 -8.5960 -8.5959 -2.1543 -2.1543 -1.2366 -1.2366 -1.2268 -1.2210 -0.3261 -0.3194 -0.2861 -0.2861 0.1883 0.1883 2.2815 2.2815 2.3397 2.3402 2.9457 2.9457 4.7158 4.7179 4.7378 4.7378 6.3546 6.3546 k = 0.1597 0.2650 1.0313 ( 9311 PWs) bands (ev): -53.3026 -53.3026 -30.2452 -30.2452 -29.6379 -29.6379 -29.4600 -29.4599 -9.0763 -9.0763 -8.5977 -8.5976 -8.5974 -8.5974 -2.1406 -2.1406 -1.2357 -1.2357 -1.2291 -1.2180 -0.3225 -0.3095 -0.2799 -0.2799 0.1773 0.1773 2.2844 2.2844 2.3430 2.3430 2.9330 2.9330 4.7209 4.7230 4.7429 4.7429 6.3483 6.3483 k = 0.1566 0.2598 1.0111 ( 9311 PWs) bands (ev): -53.3028 -53.3028 -30.2442 -30.2442 -29.6372 -29.6372 -29.4603 -29.4603 -9.0890 -9.0890 -8.6005 -8.6004 -8.6003 -8.6002 -2.1193 -2.1193 -1.2345 -1.2345 -1.2313 -1.2150 -0.3133 -0.2942 -0.2684 -0.2684 0.1619 0.1619 2.2813 2.2813 2.3395 2.3399 2.9180 2.9180 4.7339 4.7361 4.7558 4.7558 6.3381 6.3381 k = 0.1535 0.2546 0.9909 ( 9314 PWs) bands (ev): -53.3031 -53.3031 -30.2430 -30.2430 -29.6364 -29.6364 -29.4607 -29.4607 -9.1055 -9.1055 -8.6046 -8.6046 -8.6044 -8.6044 -2.0906 -2.0906 -1.2332 -1.2328 -1.2328 -1.2121 -0.2985 -0.2737 -0.2518 -0.2518 0.1422 0.1422 2.2723 2.2723 2.3299 2.3309 2.9008 2.9008 4.7548 4.7570 4.7764 4.7764 6.3239 6.3239 k = 0.1503 0.2494 0.9707 ( 9326 PWs) bands (ev): -53.3034 -53.3034 -30.2414 -30.2414 -29.6353 -29.6353 -29.4612 -29.4612 -9.1260 -9.1260 -8.6101 -8.6101 -8.6099 -8.6097 -2.0548 -2.0548 -1.2346 -1.2307 -1.2307 -1.2090 -0.2785 -0.2483 -0.2304 -0.2304 0.1184 0.1184 2.2578 2.2578 2.3147 2.3161 2.8815 2.8815 4.7831 4.7853 4.8041 4.8041 6.3059 6.3059 k = 0.1472 0.2442 0.9505 ( 9332 PWs) bands (ev): -53.3037 -53.3037 -30.2396 -30.2396 -29.6340 -29.6340 -29.4619 -29.4618 -9.1500 -9.1500 -8.6169 -8.6169 -8.6165 -8.6164 -2.0120 -2.0120 -1.2354 -1.2280 -1.2280 -1.2058 -0.2535 -0.2183 -0.2043 -0.2043 0.0907 0.0907 2.2383 2.2383 2.2943 2.2963 2.8601 2.8601 4.8182 4.8204 4.8386 4.8386 6.2842 6.2842 k = 0.1441 0.2390 0.9302 ( 9344 PWs) bands (ev): -53.3042 -53.3042 -30.2374 -30.2374 -29.6325 -29.6325 -29.4626 -29.4626 -9.1776 -9.1776 -8.6250 -8.6250 -8.6244 -8.6242 -1.9624 -1.9624 -1.2354 -1.2245 -1.2245 -1.2022 -0.2237 -0.1840 -0.1738 -0.1738 0.0593 0.0593 2.2144 2.2144 2.2694 2.2719 2.8369 2.8369 4.8595 4.8617 4.8793 4.8793 6.2589 6.2589 k = 0.1410 0.2338 0.9100 ( 9332 PWs) bands (ev): -53.3047 -53.3047 -30.2350 -30.2350 -29.6307 -29.6307 -29.4635 -29.4634 -9.2085 -9.2085 -8.6343 -8.6343 -8.6335 -8.6333 -1.9065 -1.9065 -1.2344 -1.2201 -1.2201 -1.1980 -0.1896 -0.1457 -0.1392 -0.1392 0.0246 0.0246 2.1866 2.1866 2.2406 2.2436 2.8118 2.8118 4.9063 4.9086 4.9254 4.9254 6.2300 6.2300 k = 0.1378 0.2286 0.8898 ( 9332 PWs) bands (ev): -53.3052 -53.3052 -30.2323 -30.2323 -29.6286 -29.6286 -29.4644 -29.4644 -9.2424 -9.2424 -8.6447 -8.6447 -8.6437 -8.6434 -1.8445 -1.8445 -1.2322 -1.2147 -1.2147 -1.1931 -0.1514 -0.1039 -0.1010 -0.1010 -0.0130 -0.0130 2.1558 2.1558 2.2087 2.2121 2.7850 2.7850 4.9580 4.9603 4.9763 4.9763 6.1979 6.1979 k = 0.1347 0.2234 0.8696 ( 9314 PWs) bands (ev): -53.3058 -53.3058 -30.2294 -30.2294 -29.6263 -29.6263 -29.4655 -29.4654 -9.2791 -9.2791 -8.6563 -8.6563 -8.6550 -8.6547 -1.7770 -1.7770 -1.2288 -1.2082 -1.2082 -1.1874 -0.1097 -0.0601 -0.0600 -0.0588 -0.0525 -0.0525 2.1224 2.1224 2.1741 2.1781 2.7567 2.7567 5.0138 5.0162 5.0314 5.0314 6.1626 6.1626 k = 0.1316 0.2182 0.8493 ( 9311 PWs) bands (ev): -53.3065 -53.3065 -30.2262 -30.2262 -29.6237 -29.6237 -29.4666 -29.4665 -9.3185 -9.3185 -8.6689 -8.6689 -8.6673 -8.6670 -1.7043 -1.7043 -1.2240 -1.2005 -1.2005 -1.1806 -0.0956 -0.0956 -0.0647 -0.0145 -0.0145 -0.0109 2.0871 2.0872 2.1377 2.1422 2.7269 2.7269 5.0731 5.0756 5.0899 5.0899 6.1244 6.1244 k = 0.1284 0.2131 0.8291 ( 9311 PWs) bands (ev): -53.3072 -53.3072 -30.2229 -30.2229 -29.6209 -29.6209 -29.4678 -29.4678 -9.3602 -9.3602 -8.6825 -8.6825 -8.6806 -8.6803 -1.6271 -1.6271 -1.2178 -1.1916 -1.1916 -1.1728 -0.1393 -0.1393 -0.0169 0.0328 0.0328 0.0396 2.0507 2.0507 2.1001 2.1051 2.6957 2.6958 5.1352 5.1377 5.1513 5.1513 6.0833 6.0834 k = 0.1253 0.2079 0.8089 ( 9317 PWs) bands (ev): -53.3080 -53.3080 -30.2194 -30.2194 -29.6178 -29.6178 -29.4692 -29.4691 -9.4040 -9.4040 -8.6970 -8.6970 -8.6948 -8.6945 -1.5462 -1.5462 -1.2100 -1.1813 -1.1813 -1.1637 -0.1837 -0.1836 0.0334 0.0824 0.0824 0.0922 2.0136 2.0136 2.0619 2.0673 2.6635 2.6635 5.1994 5.2021 5.2148 5.2148 6.0398 6.0398 k = 0.1222 0.2027 0.7887 ( 9299 PWs) bands (ev): -53.3088 -53.3088 -30.2157 -30.2157 -29.6145 -29.6145 -29.4706 -29.4705 -9.4496 -9.4496 -8.7124 -8.7124 -8.7098 -8.7095 -1.4626 -1.4626 -1.2008 -1.1698 -1.1698 -1.1534 -0.2277 -0.2277 0.0857 0.1340 0.1340 0.1465 1.9765 1.9765 2.0236 2.0294 2.6301 2.6301 5.2652 5.2680 5.2800 5.2800 5.9939 5.9939 k = 0.1190 0.1975 0.7685 ( 9302 PWs) bands (ev): -53.3096 -53.3096 -30.2119 -30.2119 -29.6108 -29.6108 -29.4720 -29.4719 -9.4969 -9.4969 -8.7285 -8.7285 -8.7256 -8.7253 -1.3776 -1.3776 -1.1901 -1.1569 -1.1568 -1.1419 -0.2702 -0.2701 0.1396 0.1870 0.1870 0.2021 1.9399 1.9399 1.9859 1.9921 2.5959 2.5959 5.3320 5.3350 5.3462 5.3462 5.9460 5.9460 k = 0.1159 0.1923 0.7482 ( 9296 PWs) bands (ev): -53.3105 -53.3105 -30.2080 -30.2080 -29.6069 -29.6069 -29.4736 -29.4735 -9.5455 -9.5455 -8.7454 -8.7454 -8.7421 -8.7418 -1.2932 -1.2932 -1.1779 -1.1427 -1.1427 -1.1291 -0.3089 -0.3089 0.1947 0.2411 0.2411 0.2588 1.9043 1.9043 1.9491 1.9557 2.5610 2.5610 5.3993 5.4025 5.4130 5.4130 5.8962 5.8962 k = 0.1128 0.1871 0.7280 ( 9296 PWs) bands (ev): -53.3115 -53.3115 -30.2041 -30.2041 -29.6027 -29.6027 -29.4752 -29.4751 -9.5953 -9.5953 -8.7629 -8.7629 -8.7592 -8.7589 -1.2124 -1.2124 -1.1642 -1.1272 -1.1272 -1.1151 -0.3410 -0.3410 0.2507 0.2959 0.2959 0.3159 1.8703 1.8703 1.9140 1.9207 2.5254 2.5254 5.4666 5.4700 5.4798 5.4798 5.8447 5.8447 k = 0.1096 0.1819 0.7078 ( 9323 PWs) bands (ev): -53.3124 -53.3124 -30.2001 -30.2001 -29.5983 -29.5983 -29.4768 -29.4767 -9.6459 -9.6459 -8.7810 -8.7810 -8.7769 -8.7766 -1.1493 -1.1396 -1.1396 -1.1106 -1.1106 -1.0999 -0.3621 -0.3621 0.3070 0.3509 0.3509 0.3731 1.8383 1.8383 1.8808 1.8877 2.4893 2.4893 5.5335 5.5372 5.5463 5.5463 5.7919 5.7919 k = 0.1065 0.1767 0.6876 ( 9326 PWs) bands (ev): -53.3134 -53.3134 -30.1961 -30.1961 -29.5936 -29.5936 -29.4786 -29.4785 -9.6973 -9.6973 -8.7995 -8.7995 -8.7951 -8.7948 -1.1331 -1.0932 -1.0931 -1.0837 -1.0805 -1.0804 -0.3664 -0.3664 0.3632 0.4056 0.4056 0.4300 1.8088 1.8088 1.8502 1.8571 2.4528 2.4528 5.5995 5.6035 5.6118 5.6118 5.7379 5.7379 k = 0.1034 0.1715 0.6673 ( 9338 PWs) bands (ev): -53.3145 -53.3145 -30.1921 -30.1921 -29.5886 -29.5886 -29.4803 -29.4802 -9.7492 -9.7492 -8.8185 -8.8185 -8.8136 -8.8133 -1.1157 -1.0745 -1.0745 -1.0665 -1.0416 -1.0415 -0.3476 -0.3476 0.4189 0.4596 0.4596 0.4860 1.7823 1.7823 1.8226 1.8293 2.4162 2.4162 5.6642 5.6686 5.6736 5.6736 5.6853 5.6853 k = 0.1002 0.1663 0.6471 ( 9338 PWs) bands (ev): -53.3155 -53.3155 -30.1881 -30.1881 -29.5833 -29.5833 -29.4821 -29.4820 -9.8013 -9.8013 -8.8378 -8.8378 -8.8325 -8.8322 -1.0974 -1.0554 -1.0554 -1.0484 -1.0258 -1.0258 -0.3024 -0.3024 0.4737 0.5124 0.5124 0.5406 1.7593 1.7593 1.7984 1.8047 2.3794 2.3794 5.6265 5.6265 5.7272 5.7320 5.7392 5.7392 k = 0.0971 0.1611 0.6269 ( 9350 PWs) bands (ev): -53.3166 -53.3166 -30.1841 -30.1841 -29.5778 -29.5778 -29.4840 -29.4839 -9.8536 -9.8536 -8.8574 -8.8574 -8.8517 -8.8514 -1.0782 -1.0397 -1.0396 -1.0297 -1.0281 -1.0280 -0.2322 -0.2322 0.5270 0.5635 0.5635 0.5934 1.7401 1.7401 1.7781 1.7837 2.3427 2.3427 5.5701 5.5701 5.7881 5.7933 5.7996 5.7996 k = 0.0940 0.1559 0.6067 ( 9362 PWs) bands (ev): -53.3177 -53.3177 -30.1803 -30.1803 -29.5721 -29.5721 -29.4859 -29.4857 -9.9057 -9.9057 -8.8771 -8.8771 -8.8710 -8.8708 -1.0583 -1.0580 -1.0580 -1.0127 -1.0127 -1.0104 -0.1421 -0.1421 0.5786 0.6124 0.6124 0.6440 1.7252 1.7252 1.7621 1.7666 2.3060 2.3060 5.5132 5.5132 5.8464 5.8522 5.8576 5.8576 k = 0.0908 0.1507 0.5865 ( 9350 PWs) bands (ev): -53.3188 -53.3188 -30.1765 -30.1765 -29.5661 -29.5661 -29.4877 -29.4876 -9.9576 -9.9576 -8.8969 -8.8969 -8.8905 -8.8902 -1.0931 -1.0931 -1.0378 -0.9921 -0.9921 -0.9907 -0.0373 -0.0373 0.6280 0.6589 0.6589 0.6918 1.7148 1.7148 1.7507 1.7537 2.2697 2.2697 5.4560 5.4560 5.9018 5.9083 5.9127 5.9127 k = 0.0877 0.1455 0.5662 ( 9362 PWs) bands (ev): -53.3199 -53.3199 -30.1728 -30.1728 -29.5599 -29.5599 -29.4897 -29.4895 -10.0092 -10.0091 -8.9168 -8.9168 -8.9099 -8.9097 -1.1361 -1.1360 -1.0171 -0.9710 -0.9710 -0.9708 0.0778 0.0778 0.6750 0.7025 0.7025 0.7366 1.7092 1.7092 1.7440 1.7452 2.2337 2.2337 5.3986 5.3986 5.9538 5.9611 5.9644 5.9644 k = 0.0846 0.1403 0.5460 ( 9356 PWs) bands (ev): -53.3210 -53.3210 -30.1692 -30.1692 -29.5536 -29.5536 -29.4916 -29.4914 -10.0601 -10.0601 -8.9366 -8.9366 -8.9294 -8.9292 -1.1839 -1.1839 -0.9961 -0.9508 -0.9498 -0.9498 0.2005 0.2005 0.7194 0.7431 0.7431 0.7781 1.7082 1.7083 1.7411 1.7422 2.1981 2.1981 5.3412 5.3412 6.0020 6.0102 6.0124 6.0124 k = 0.0814 0.1351 0.5258 ( 9350 PWs) bands (ev): -53.3221 -53.3221 -30.1658 -30.1658 -29.5471 -29.5471 -29.4935 -29.4934 -10.1103 -10.1103 -8.9564 -8.9564 -8.9488 -8.9485 -1.2347 -1.2347 -0.9752 -0.9311 -0.9288 -0.9288 0.3288 0.3288 0.7610 0.7808 0.7808 0.8163 1.7120 1.7120 1.7413 1.7453 2.1631 2.1631 5.2839 5.2839 6.0459 6.0551 6.0560 6.0560 k = 0.0783 0.1299 0.5056 ( 9332 PWs) bands (ev): -53.3232 -53.3232 -30.1625 -30.1625 -29.5404 -29.5404 -29.4954 -29.4953 -10.1597 -10.1597 -8.9759 -8.9759 -8.9679 -8.9677 -1.2872 -1.2872 -0.9545 -0.9117 -0.9082 -0.9082 0.4612 0.4612 0.8000 0.8155 0.8155 0.8513 1.7200 1.7200 1.7456 1.7527 2.1288 2.1288 5.2268 5.2268 6.0851 6.0950 6.0950 6.0955 k = 0.0752 0.1247 0.4853 ( 9341 PWs) bands (ev): -53.3243 -53.3243 -30.1593 -30.1593 -29.5336 -29.5336 -29.4973 -29.4972 -10.2081 -10.2081 -8.9952 -8.9952 -8.9869 -8.9867 -1.3404 -1.3404 -0.9343 -0.8928 -0.8882 -0.8882 0.5969 0.5969 0.8366 0.8477 0.8477 0.8835 1.7319 1.7319 1.7536 1.7642 2.0951 2.0951 5.1698 5.1698 6.1193 6.1290 6.1290 6.1310 k = 0.0720 0.1195 0.4651 ( 9335 PWs) bands (ev): -53.3254 -53.3254 -30.1563 -30.1563 -29.5268 -29.5268 -29.4992 -29.4991 -10.2554 -10.2554 -9.0142 -9.0142 -9.0056 -9.0054 -1.3937 -1.3937 -0.9146 -0.8746 -0.8690 -0.8690 0.7349 0.7349 0.8710 0.8779 0.8779 0.9132 1.7470 1.7470 1.7648 1.7790 2.0623 2.0623 5.1132 5.1132 6.1482 6.1577 6.1577 6.1612 k = 0.0689 0.1143 0.4449 ( 9335 PWs) bands (ev): -53.3265 -53.3265 -30.1535 -30.1535 -29.5199 -29.5199 -29.5010 -29.5009 -10.3014 -10.3014 -9.0329 -9.0329 -9.0239 -9.0237 -1.4466 -1.4466 -0.8957 -0.8574 -0.8507 -0.8507 0.8741 0.8741 0.9037 0.9071 0.9071 0.9410 1.7645 1.7645 1.7786 1.7964 2.0305 2.0305 5.0570 5.0570 6.1718 6.1813 6.1813 6.1861 k = 0.0658 0.1091 0.4247 ( 9329 PWs) bands (ev): -53.3276 -53.3276 -30.1508 -30.1508 -29.5129 -29.5129 -29.5029 -29.5027 -10.3462 -10.3462 -9.0511 -9.0511 -9.0418 -9.0416 -1.4987 -1.4987 -0.8777 -0.8411 -0.8335 -0.8335 0.9332 0.9332 0.9353 0.9675 1.0166 1.0167 1.7835 1.7835 1.7941 1.8156 1.9996 1.9996 5.0010 5.0010 6.1903 6.1997 6.1997 6.2058 k = 0.0626 0.1039 0.4044 ( 9329 PWs) bands (ev): -53.3286 -53.3286 -30.1483 -30.1483 -29.5060 -29.5060 -29.5046 -29.5045 -10.3895 -10.3895 -9.0689 -9.0689 -9.0592 -9.0591 -1.5497 -1.5497 -0.8607 -0.8259 -0.8174 -0.8174 0.9605 0.9605 0.9661 0.9932 1.1584 1.1584 1.8034 1.8034 1.8107 1.8356 1.9698 1.9698 4.9455 4.9455 6.2040 6.2135 6.2135 6.2207 k = 0.0595 0.0987 0.3842 ( 9335 PWs) bands (ev): -53.3296 -53.3296 -30.1459 -30.1459 -29.5064 -29.5063 -29.4991 -29.4991 -10.4313 -10.4313 -9.0861 -9.0861 -9.0761 -9.0760 -1.5994 -1.5994 -0.8449 -0.8119 -0.8027 -0.8027 0.9877 0.9877 0.9967 1.0189 1.3006 1.3006 1.8232 1.8232 1.8276 1.8557 1.9413 1.9413 4.8903 4.8903 6.2135 6.2233 6.2233 6.2311 k = 0.0564 0.0935 0.3640 ( 9341 PWs) bands (ev): -53.3306 -53.3306 -30.1437 -30.1437 -29.5081 -29.5080 -29.4923 -29.4923 -10.4714 -10.4714 -9.1027 -9.1027 -9.0924 -9.0924 -1.6475 -1.6475 -0.8303 -0.7992 -0.7893 -0.7893 1.0153 1.0154 1.0275 1.0449 1.4425 1.4425 1.8421 1.8421 1.8441 1.8750 1.9144 1.9144 4.8353 4.8353 6.2196 6.2296 6.2296 6.2378 k = 0.0532 0.0883 0.3438 ( 9329 PWs) bands (ev): -53.3316 -53.3316 -30.1417 -30.1417 -29.5097 -29.5096 -29.4856 -29.4856 -10.5099 -10.5099 -9.1187 -9.1187 -9.1082 -9.1081 -1.6938 -1.6938 -0.8170 -0.7878 -0.7772 -0.7772 1.0439 1.0439 1.0589 1.0716 1.5834 1.5834 1.8581 1.8581 1.8596 1.8909 1.8909 1.8930 4.7806 4.7806 6.2228 6.2333 6.2333 6.2415 k = 0.0501 0.0831 0.3236 ( 9329 PWs) bands (ev): -53.3325 -53.3325 -30.1398 -30.1398 -29.5113 -29.5112 -29.4791 -29.4791 -10.5466 -10.5466 -9.1340 -9.1340 -9.1232 -9.1232 -1.7382 -1.7382 -0.8049 -0.7777 -0.7666 -0.7666 1.0736 1.0736 1.0910 1.0994 1.7211 1.7211 1.8563 1.8563 1.8734 1.8867 1.8868 1.9091 4.7261 4.7261 6.2239 6.2349 6.2349 6.2427 k = 0.0470 0.0779 0.3033 ( 9329 PWs) bands (ev): -53.3334 -53.3334 -30.1381 -30.1381 -29.5128 -29.5127 -29.4727 -29.4727 -10.5814 -10.5814 -9.1486 -9.1486 -9.1376 -9.1375 -1.7805 -1.7805 -0.7941 -0.7689 -0.7572 -0.7572 1.1046 1.1046 1.1242 1.1284 1.8266 1.8266 1.8523 1.8524 1.8851 1.9147 1.9148 1.9226 4.6715 4.6715 6.2233 6.2349 6.2349 6.2421 k = 0.0439 0.0727 0.2831 ( 9311 PWs) bands (ev): -53.3342 -53.3342 -30.1365 -30.1365 -29.5142 -29.5141 -29.4666 -29.4666 -10.6143 -10.6143 -9.1625 -9.1625 -9.1512 -9.1512 -1.8206 -1.8206 -0.7846 -0.7614 -0.7492 -0.7492 1.1370 1.1370 1.1585 1.1587 1.8114 1.8114 1.8903 1.8903 1.8943 1.9334 2.0186 2.0186 4.6169 4.6169 6.2216 6.2338 6.2338 6.2401 k = 0.0407 0.0676 0.2629 ( 9305 PWs) bands (ev): -53.3350 -53.3350 -30.1350 -30.1350 -29.5156 -29.5155 -29.4607 -29.4607 -10.6452 -10.6452 -9.1755 -9.1755 -9.1641 -9.1640 -1.8584 -1.8584 -0.7763 -0.7550 -0.7424 -0.7424 1.1708 1.1708 1.1903 1.1938 1.7910 1.7910 1.9008 1.9017 1.9017 1.9411 2.1505 2.1506 4.5621 4.5621 6.2192 6.2319 6.2319 6.2371 k = 0.0376 0.0624 0.2427 ( 9305 PWs) bands (ev): -53.3358 -53.3358 -30.1337 -30.1337 -29.5169 -29.5168 -29.4551 -29.4551 -10.6741 -10.6741 -9.1877 -9.1877 -9.1761 -9.1761 -1.8937 -1.8937 -0.7690 -0.7497 -0.7367 -0.7367 1.2058 1.2059 1.2233 1.2303 1.7716 1.7716 1.9042 1.9069 1.9069 1.9454 2.2835 2.2835 4.5069 4.5069 6.2162 6.2295 6.2295 6.2335 k = 0.0345 0.0572 0.2224 ( 9299 PWs) bands (ev): -53.3365 -53.3365 -30.1326 -30.1326 -29.5181 -29.5180 -29.4499 -29.4499 -10.7008 -10.7008 -9.1991 -9.1991 -9.1873 -9.1872 -1.9266 -1.9266 -0.7629 -0.7453 -0.7320 -0.7320 1.2421 1.2421 1.2575 1.2676 1.7535 1.7535 1.9045 1.9080 1.9080 1.9462 2.4145 2.4145 4.4510 4.4510 6.2130 6.2268 6.2268 6.2294 k = 0.0313 0.0520 0.2022 ( 9284 PWs) bands (ev): -53.3371 -53.3371 -30.1315 -30.1315 -29.5192 -29.5191 -29.4450 -29.4450 -10.7254 -10.7254 -9.2096 -9.2096 -9.1976 -9.1975 -1.9568 -1.9568 -0.7576 -0.7419 -0.7282 -0.7282 1.2793 1.2793 1.2927 1.3058 1.7368 1.7369 1.9016 1.9054 1.9054 1.9436 2.5428 2.5428 4.3945 4.3945 6.2098 6.2239 6.2239 6.2252 k = 0.0282 0.0468 0.1820 ( 9284 PWs) bands (ev): -53.3377 -53.3377 -30.1306 -30.1306 -29.5202 -29.5201 -29.4404 -29.4404 -10.7478 -10.7478 -9.2191 -9.2191 -9.2070 -9.2070 -1.9844 -1.9844 -0.7532 -0.7392 -0.7252 -0.7252 1.3172 1.3172 1.3286 1.3445 1.7217 1.7217 1.8956 1.8992 1.8992 1.9375 2.6677 2.6677 4.3370 4.3370 6.2066 6.2208 6.2210 6.2210 k = 0.0251 0.0416 0.1618 ( 9302 PWs) bands (ev): -53.3382 -53.3382 -30.1297 -30.1297 -29.5211 -29.5210 -29.4363 -29.4363 -10.7679 -10.7679 -9.2277 -9.2277 -9.2155 -9.2154 -2.0092 -2.0092 -0.7495 -0.7373 -0.7229 -0.7229 1.3556 1.3556 1.3651 1.3834 1.7081 1.7081 1.8865 1.8896 1.8896 1.9281 2.7886 2.7886 4.2784 4.2784 6.2036 6.2165 6.2182 6.2182 k = 0.0219 0.0364 0.1416 ( 9296 PWs) bands (ev): -53.3387 -53.3387 -30.1290 -30.1290 -29.5219 -29.5219 -29.4326 -29.4326 -10.7858 -10.7858 -9.2354 -9.2354 -9.2230 -9.2230 -2.0313 -2.0313 -0.7465 -0.7359 -0.7211 -0.7211 1.3940 1.3941 1.4018 1.4221 1.6961 1.6961 1.8746 1.8768 1.8768 1.9154 2.9052 2.9052 4.2186 4.2186 6.2008 6.2124 6.2156 6.2156 k = 0.0188 0.0312 0.1213 ( 9266 PWs) bands (ev): -53.3391 -53.3391 -30.1284 -30.1284 -29.5226 -29.5226 -29.4293 -29.4293 -10.8013 -10.8013 -9.2421 -9.2421 -9.2295 -9.2295 -2.0505 -2.0505 -0.7439 -0.7349 -0.7198 -0.7198 1.4321 1.4322 1.4382 1.4603 1.6858 1.6858 1.8601 1.8611 1.8611 1.8998 3.0167 3.0167 4.1577 4.1577 6.1984 6.2085 6.2131 6.2131 k = 0.0157 0.0260 0.1011 ( 9272 PWs) bands (ev): -53.3395 -53.3395 -30.1279 -30.1279 -29.5232 -29.5232 -29.4265 -29.4265 -10.8145 -10.8145 -9.2477 -9.2477 -9.2351 -9.2351 -2.0668 -2.0668 -0.7418 -0.7344 -0.7189 -0.7189 1.4693 1.4693 1.4740 1.4972 1.6772 1.6772 1.8428 1.8428 1.8437 1.8816 3.1223 3.1223 4.0959 4.0959 6.1964 6.2049 6.2110 6.2110 k = 0.0125 0.0208 0.0809 ( 9260 PWs) bands (ev): -53.3398 -53.3398 -30.1275 -30.1275 -29.5237 -29.5237 -29.4242 -29.4242 -10.8254 -10.8254 -9.2524 -9.2524 -9.2397 -9.2397 -2.0802 -2.0802 -0.7401 -0.7342 -0.7182 -0.7182 1.5048 1.5048 1.5084 1.5319 1.6705 1.6705 1.8227 1.8227 1.8262 1.8615 3.2209 3.2209 4.0339 4.0339 6.1949 6.2018 6.2092 6.2092 k = 0.0094 0.0156 0.0607 ( 9260 PWs) bands (ev): -53.3400 -53.3400 -30.1272 -30.1272 -29.5241 -29.5241 -29.4224 -29.4224 -10.8338 -10.8338 -9.2560 -9.2560 -9.2433 -9.2433 -2.0906 -2.0906 -0.7387 -0.7343 -0.7178 -0.7178 1.5373 1.5373 1.5405 1.5629 1.6658 1.6658 1.8016 1.8016 1.8089 1.8401 3.3102 3.3103 3.9734 3.9734 6.1939 6.1991 6.2077 6.2077 k = 0.0063 0.0104 0.0404 ( 9263 PWs) bands (ev): -53.3402 -53.3402 -30.1270 -30.1270 -29.5244 -29.5244 -29.4211 -29.4211 -10.8399 -10.8399 -9.2586 -9.2586 -9.2458 -9.2458 -2.0981 -2.0981 -0.7375 -0.7346 -0.7175 -0.7175 1.5647 1.5647 1.5689 1.5877 1.6634 1.6634 1.7813 1.7813 1.7944 1.8191 3.3864 3.3864 3.9182 3.9182 6.1933 6.1968 6.2066 6.2066 k = 0.0031 0.0052 0.0202 ( 9269 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5245 -29.5245 -29.4203 -29.4203 -10.8435 -10.8435 -9.2602 -9.2602 -9.2474 -9.2474 -2.1026 -2.1026 -0.7365 -0.7351 -0.7174 -0.7174 1.5837 1.5837 1.5912 1.6024 1.6633 1.6633 1.7653 1.7653 1.7865 1.8007 3.4412 3.4412 3.8760 3.8760 6.1934 6.1951 6.2060 6.2060 k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8447 -10.8447 -9.2607 -9.2607 -9.2479 -9.2479 -2.1041 -2.1041 -0.7357 -0.7357 -0.7173 -0.7173 1.5906 1.5906 1.6036 1.6036 1.6639 1.6639 1.7588 1.7588 1.7886 1.7886 3.4621 3.4621 3.8594 3.8594 6.1940 6.1940 6.2058 6.2058 k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8447 -10.8447 -9.2607 -9.2607 -9.2479 -9.2479 -2.1041 -2.1041 -0.7357 -0.7357 -0.7173 -0.7173 1.5906 1.5906 1.6036 1.6036 1.6639 1.6639 1.7588 1.7588 1.7886 1.7886 3.4621 3.4621 3.8594 3.8594 6.1940 6.1940 6.2058 6.2058 k = 0.0179-0.0108 0.0000 ( 9285 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8446 -10.8446 -9.2608 -9.2608 -9.2480 -9.2480 -2.1037 -2.1037 -0.7356 -0.7356 -0.7172 -0.7172 1.5907 1.5908 1.6036 1.6036 1.6649 1.6650 1.7579 1.7579 1.7877 1.7877 3.4620 3.4621 3.8592 3.8592 6.1929 6.1930 6.2047 6.2048 k = 0.0357-0.0215 0.0000 ( 9281 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8441 -10.8441 -9.2612 -9.2612 -9.2484 -9.2484 -2.1025 -2.1025 -0.7353 -0.7353 -0.7166 -0.7165 1.5911 1.5913 1.6035 1.6036 1.6681 1.6683 1.7550 1.7551 1.7852 1.7853 3.4618 3.4620 3.8589 3.8589 6.1898 6.1899 6.2018 6.2019 k = 0.0536-0.0323 0.0000 ( 9285 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8434 -10.8434 -9.2619 -9.2619 -9.2491 -9.2491 -2.1005 -2.1005 -0.7353 -0.7352 -0.7151 -0.7151 1.5916 1.5919 1.6035 1.6035 1.6734 1.6736 1.7497 1.7501 1.7816 1.7819 3.4616 3.4618 3.8583 3.8583 6.1845 6.1847 6.1970 6.1973 k = 0.0714-0.0431 0.0000 ( 9283 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8424 -10.8424 -9.2629 -9.2629 -9.2499 -9.2499 -2.0976 -2.0976 -0.7360 -0.7358 -0.7125 -0.7123 1.5923 1.5927 1.6035 1.6035 1.6807 1.6811 1.7415 1.7424 1.7776 1.7782 3.4612 3.4615 3.8574 3.8575 6.1771 6.1776 6.1906 6.1911 k = 0.0893-0.0538 0.0000 ( 9283 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8411 -10.8411 -9.2642 -9.2642 -9.2510 -9.2509 -2.0940 -2.0940 -0.7375 -0.7372 -0.7085 -0.7082 1.5931 1.5935 1.6033 1.6034 1.6893 1.6904 1.7301 1.7323 1.7738 1.7748 3.4608 3.4611 3.8563 3.8563 6.1677 6.1685 6.1828 6.1837 k = 0.1071-0.0646 0.0000 ( 9289 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8396 -10.8396 -9.2658 -9.2658 -9.2521 -9.2521 -2.0897 -2.0897 -0.7398 -0.7394 -0.7032 -0.7028 1.5939 1.5942 1.6031 1.6034 1.6967 1.7013 1.7158 1.7221 1.7705 1.7721 3.4603 3.4606 3.8548 3.8548 6.1567 6.1578 6.1737 6.1749 k = 0.1250-0.0753 0.0000 ( 9289 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8378 -10.8378 -9.2678 -9.2677 -9.2534 -9.2534 -2.0846 -2.0846 -0.7426 -0.7422 -0.6968 -0.6964 1.5946 1.5949 1.6028 1.6032 1.6925 1.6987 1.7132 1.7219 1.7683 1.7707 3.4597 3.4601 3.8530 3.8530 6.1443 6.1458 6.1634 6.1650 k = 0.1429-0.0861 0.0000 ( 9289 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8358 -10.8358 -9.2701 -9.2700 -9.2548 -9.2547 -2.0789 -2.0789 -0.7459 -0.7455 -0.6896 -0.6891 1.5952 1.5955 1.6022 1.6029 1.6769 1.6800 1.7237 1.7302 1.7687 1.7720 3.4591 3.4595 3.8508 3.8509 6.1308 6.1327 6.1520 6.1540 k = 0.1607-0.0969 0.0000 ( 9301 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8336 -10.8336 -9.2726 -9.2725 -9.2562 -9.2561 -2.0726 -2.0726 -0.7495 -0.7490 -0.6817 -0.6811 1.5959 1.5960 1.6010 1.6023 1.6579 1.6601 1.7305 1.7360 1.7751 1.7784 3.4584 3.4588 3.8482 3.8483 6.1166 6.1189 6.1396 6.1420 k = 0.1786-0.1076 0.0000 ( 9295 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8313 -10.8313 -9.2755 -9.2754 -9.2576 -9.2574 -2.0657 -2.0657 -0.7532 -0.7526 -0.6734 -0.6727 1.5958 1.5964 1.5986 1.6010 1.6377 1.6405 1.7321 1.7363 1.7887 1.7912 3.4576 3.4581 3.8453 3.8453 6.1020 6.1046 6.1263 6.1292 k = 0.1964-0.1184 0.0000 ( 9305 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8288 -10.8288 -9.2786 -9.2785 -9.2590 -9.2588 -2.0583 -2.0583 -0.7569 -0.7563 -0.6648 -0.6641 1.5904 1.5950 1.5969 1.5985 1.6196 1.6245 1.7300 1.7332 1.8068 1.8086 3.4568 3.4573 3.8419 3.8420 6.0871 6.0903 6.1123 6.1157 k = 0.2143-0.1292 0.0000 ( 9303 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8262 -10.8262 -9.2819 -9.2817 -9.2604 -9.2602 -2.0504 -2.0504 -0.7605 -0.7599 -0.6562 -0.6554 1.5757 1.5811 1.5974 1.5982 1.6104 1.6157 1.7260 1.7285 1.8272 1.8285 3.4560 3.4565 3.8382 3.8383 6.0723 6.0759 6.0976 6.1016 k = 0.2321-0.1399 0.0000 ( 9307 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8235 -10.8235 -9.2853 -9.2852 -9.2617 -9.2616 -2.0423 -2.0423 -0.7640 -0.7632 -0.6477 -0.6468 1.5554 1.5599 1.5978 1.5984 1.6077 1.6122 1.7208 1.7229 1.8489 1.8500 3.4552 3.4556 3.8342 3.8343 6.0577 6.0619 6.0826 6.0872 k = 0.2500-0.1507 0.0000 ( 9307 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8208 -10.8208 -9.2889 -9.2887 -9.2631 -9.2629 -2.0339 -2.0339 -0.7671 -0.7663 -0.6395 -0.6386 1.5334 1.5372 1.5981 1.5987 1.6067 1.6107 1.7148 1.7167 1.8714 1.8723 3.4543 3.4548 3.8299 3.8299 6.0434 6.0483 6.0673 6.0726 k = 0.2679-0.1615 0.0000 ( 9289 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8180 -10.8180 -9.2924 -9.2923 -9.2644 -9.2643 -2.0254 -2.0253 -0.7698 -0.7690 -0.6318 -0.6308 1.5111 1.5144 1.5985 1.5990 1.6062 1.6099 1.7085 1.7102 1.8942 1.8949 3.4535 3.4540 3.8253 3.8254 6.0295 6.0352 6.0519 6.0581 k = 0.2857-0.1722 0.0000 ( 9297 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8153 -10.8153 -9.2960 -9.2959 -9.2657 -9.2655 -2.0168 -2.0168 -0.7721 -0.7713 -0.6247 -0.6237 1.4893 1.4923 1.5988 1.5992 1.6059 1.6094 1.7018 1.7034 1.9169 1.9175 3.4527 3.4531 3.8206 3.8207 6.0161 6.0227 6.0368 6.0438 k = 0.3036-0.1830 0.0000 ( 9301 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8126 -10.8126 -9.2995 -9.2994 -9.2669 -9.2668 -2.0083 -2.0083 -0.7740 -0.7732 -0.6182 -0.6172 1.4684 1.4712 1.5990 1.5995 1.6057 1.6091 1.6950 1.6966 1.9392 1.9397 3.4519 3.4523 3.8158 3.8159 6.0032 6.0108 6.0221 6.0301 k = 0.3214-0.1937 0.0000 ( 9297 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8100 -10.8100 -9.3029 -9.3028 -9.2681 -9.2679 -2.0001 -2.0000 -0.7753 -0.7745 -0.6126 -0.6116 1.4489 1.4514 1.5993 1.5997 1.6054 1.6089 1.6881 1.6897 1.9608 1.9612 3.4511 3.4515 3.8110 3.8111 5.9909 5.9993 6.0084 6.0172 k = 0.3393-0.2045 0.0000 ( 9297 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8076 -10.8076 -9.3062 -9.3060 -9.2692 -9.2690 -1.9921 -1.9921 -0.7762 -0.7754 -0.6079 -0.6069 1.4308 1.4332 1.5995 1.5999 1.6052 1.6087 1.6814 1.6831 1.9814 1.9817 3.4504 3.4507 3.8063 3.8064 5.9792 5.9877 5.9963 6.0053 k = 0.3571-0.2153 0.0000 ( 9297 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8053 -10.8053 -9.3092 -9.3091 -9.2702 -9.2701 -1.9846 -1.9846 -0.7766 -0.7758 -0.6040 -0.6030 1.4145 1.4166 1.5997 1.6001 1.6050 1.6084 1.6749 1.6767 2.0007 2.0010 3.4497 3.4500 3.8018 3.8018 5.9682 5.9760 5.9862 5.9945 k = 0.3750-0.2260 0.0000 ( 9311 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8032 -10.8032 -9.3120 -9.3119 -9.2711 -9.2710 -1.9776 -1.9776 -0.7766 -0.7758 -0.6009 -0.5999 1.4000 1.4019 1.5999 1.6003 1.6047 1.6081 1.6688 1.6706 2.0184 2.0186 3.4491 3.4494 3.7975 3.7976 5.9579 5.9646 5.9778 5.9850 k = 0.3929-0.2368 0.0000 ( 9307 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.8013 -10.8013 -9.3145 -9.3144 -9.2719 -9.2718 -1.9714 -1.9713 -0.7762 -0.7755 -0.5985 -0.5977 1.3874 1.3891 1.6000 1.6004 1.6045 1.6077 1.6633 1.6651 2.0343 2.0345 3.4485 3.4488 3.7937 3.7937 5.9485 5.9540 5.9708 5.9768 k = 0.4107-0.2476 0.0000 ( 9303 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7996 -10.7996 -9.3167 -9.3166 -9.2726 -9.2725 -1.9659 -1.9658 -0.7756 -0.7750 -0.5969 -0.5961 1.3768 1.3782 1.6001 1.6005 1.6042 1.6073 1.6585 1.6603 2.0481 2.0483 3.4481 3.4483 3.7902 3.7903 5.9402 5.9446 5.9651 5.9698 k = 0.4286-0.2583 0.0000 ( 9305 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7983 -10.7983 -9.3185 -9.3185 -9.2732 -9.2731 -1.9612 -1.9612 -0.7749 -0.7744 -0.5957 -0.5951 1.3681 1.3693 1.6002 1.6005 1.6041 1.6067 1.6545 1.6561 2.0598 2.0599 3.4477 3.4479 3.7873 3.7873 5.9333 5.9366 5.9604 5.9641 k = 0.4464-0.2691 0.0000 ( 9305 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7972 -10.7972 -9.3200 -9.3199 -9.2736 -9.2736 -1.9575 -1.9575 -0.7742 -0.7738 -0.5950 -0.5945 1.3615 1.3624 1.6003 1.6006 1.6040 1.6061 1.6514 1.6527 2.0690 2.0691 3.4474 3.4475 3.7850 3.7850 5.9277 5.9302 5.9570 5.9596 k = 0.4643-0.2799 0.0000 ( 9305 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7964 -10.7964 -9.3210 -9.3210 -9.2740 -9.2739 -1.9548 -1.9548 -0.7735 -0.7732 -0.5946 -0.5942 1.3568 1.3574 1.6003 1.6005 1.6040 1.6055 1.6492 1.6502 2.0757 2.0758 3.4472 3.4473 3.7833 3.7833 5.9238 5.9254 5.9546 5.9563 k = 0.4821-0.2906 0.0000 ( 9311 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7959 -10.7959 -9.3217 -9.3217 -9.2742 -9.2741 -1.9532 -1.9532 -0.7731 -0.7729 -0.5943 -0.5941 1.3541 1.3544 1.6004 1.6005 1.6042 1.6050 1.6481 1.6486 2.0798 2.0798 3.4470 3.4471 3.7822 3.7822 5.9215 5.9223 5.9533 5.9542 k = 0.5000-0.3014 0.0000 ( 9302 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7957 -10.7957 -9.3219 -9.3219 -9.2742 -9.2742 -1.9527 -1.9527 -0.7729 -0.7729 -0.5942 -0.5942 1.3533 1.3533 1.6004 1.6004 1.6045 1.6045 1.6478 1.6478 2.0811 2.0811 3.4470 3.4470 3.7819 3.7819 5.9210 5.9210 5.9532 5.9532 k = 0.5000-0.3014 0.0000 ( 9302 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7957 -10.7957 -9.3219 -9.3219 -9.2742 -9.2742 -1.9527 -1.9527 -0.7729 -0.7729 -0.5942 -0.5942 1.3533 1.3533 1.6004 1.6004 1.6045 1.6045 1.6478 1.6478 2.0811 2.0811 3.4470 3.4470 3.7819 3.7819 5.9210 5.9210 5.9532 5.9532 k = 0.5099-0.2849-0.0091 ( 9310 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7957 -10.7957 -9.3218 -9.3218 -9.2744 -9.2744 -1.9523 -1.9523 -0.7727 -0.7727 -0.5949 -0.5948 1.3531 1.3545 1.5982 1.6007 1.6050 1.6055 1.6452 1.6501 2.0815 2.0815 3.4464 3.4467 3.7818 3.7821 5.9208 5.9210 5.9529 5.9530 k = 0.5199-0.2684-0.0182 ( 9314 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7954 -10.7954 -9.3216 -9.3216 -9.2748 -9.2748 -1.9511 -1.9510 -0.7723 -0.7722 -0.5968 -0.5966 1.3540 1.3569 1.5944 1.5997 1.6062 1.6068 1.6423 1.6521 2.0825 2.0827 3.4447 3.4454 3.7819 3.7825 5.9202 5.9206 5.9520 5.9522 k = 0.5298-0.2519-0.0272 ( 9308 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7950 -10.7950 -9.3211 -9.3211 -9.2756 -9.2756 -1.9491 -1.9490 -0.7716 -0.7713 -0.5999 -0.5997 1.3560 1.3603 1.5895 1.5982 1.6077 1.6077 1.6394 1.6538 2.0843 2.0846 3.4421 3.4432 3.7822 3.7831 5.9193 5.9199 5.9507 5.9509 k = 0.5398-0.2354-0.0363 ( 9303 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.7945 -10.7945 -9.3206 -9.3206 -9.2766 -9.2766 -1.9464 -1.9463 -0.7705 -0.7701 -0.6042 -0.6039 1.3589 1.3647 1.5835 1.5957 1.6081 1.6096 1.6369 1.6553 2.0868 2.0871 3.4386 3.4399 3.7828 3.7839 5.9181 5.9189 5.9489 5.9492 k = 0.5497-0.2189-0.0454 ( 9305 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.7938 -10.7938 -9.3199 -9.3199 -9.2779 -9.2779 -1.9430 -1.9430 -0.7689 -0.7685 -0.6096 -0.6092 1.3627 1.3700 1.5763 1.5918 1.6084 1.6117 1.6351 1.6568 2.0899 2.0902 3.4342 3.4357 3.7837 3.7850 5.9166 5.9177 5.9467 5.9470 k = 0.5597-0.2024-0.0545 ( 9303 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4203 -29.4203 -10.7930 -10.7930 -9.3190 -9.3190 -9.2795 -9.2795 -1.9392 -1.9391 -0.7669 -0.7664 -0.6160 -0.6155 1.3673 1.3759 1.5679 1.5859 1.6089 1.6142 1.6341 1.6583 2.0935 2.0939 3.4288 3.4305 3.7850 3.7864 5.9150 5.9163 5.9441 5.9445 k = 0.5696-0.1859-0.0636 ( 9304 PWs) bands (ev): -53.3402 -53.3402 -30.1268 -30.1268 -29.5245 -29.5245 -29.4204 -29.4204 -10.7921 -10.7921 -9.3180 -9.3180 -9.2812 -9.2812 -1.9349 -1.9348 -0.7644 -0.7637 -0.6233 -0.6227 1.3725 1.3825 1.5582 1.5779 1.6098 1.6169 1.6340 1.6599 2.0975 2.0979 3.4226 3.4244 3.7868 3.7883 5.9133 5.9147 5.9413 5.9417 k = 0.5796-0.1694-0.0726 ( 9304 PWs) bands (ev): -53.3402 -53.3402 -30.1268 -30.1268 -29.5245 -29.5245 -29.4204 -29.4204 -10.7911 -10.7911 -9.3169 -9.3169 -9.2830 -9.2830 -1.9304 -1.9303 -0.7612 -0.7605 -0.6313 -0.6306 1.3782 1.3894 1.5472 1.5681 1.6111 1.6200 1.6346 1.6616 2.1019 2.1023 3.4156 3.4174 3.7892 3.7907 5.9115 5.9132 5.9383 5.9387 k = 0.5895-0.1529-0.0817 ( 9293 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4205 -29.4205 -10.7900 -10.7900 -9.3156 -9.3156 -9.2850 -9.2850 -1.9257 -1.9256 -0.7574 -0.7565 -0.6399 -0.6392 1.3842 1.3966 1.5350 1.5566 1.6131 1.6234 1.6357 1.6636 2.1064 2.1069 3.4078 3.4095 3.7923 3.7937 5.9097 5.9116 5.9352 5.9356 k = 0.5995-0.1364-0.0908 ( 9297 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4207 -29.4207 -10.7889 -10.7889 -9.3143 -9.3143 -9.2870 -9.2870 -1.9211 -1.9210 -0.7528 -0.7518 -0.6491 -0.6483 1.3903 1.4038 1.5216 1.5437 1.6156 1.6271 1.6372 1.6659 2.1110 2.1114 3.3992 3.4008 3.7961 3.7974 5.9079 5.9101 5.9322 5.9325 k = 0.6094-0.1199-0.0999 ( 9293 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5244 -29.4208 -29.4208 -10.7877 -10.7877 -9.3129 -9.3129 -9.2889 -9.2889 -1.9167 -1.9166 -0.7475 -0.7464 -0.6586 -0.6577 1.3966 1.4108 1.5071 1.5298 1.6187 1.6312 1.6390 1.6685 2.1155 2.1159 3.3900 3.3914 3.8006 3.8018 5.9062 5.9087 5.9293 5.9296 k = 0.6194-0.1033-0.1090 ( 9293 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5244 -29.5244 -29.4209 -29.4209 -10.7866 -10.7866 -9.3114 -9.3114 -9.2908 -9.2908 -1.9125 -1.9125 -0.7414 -0.7402 -0.6683 -0.6674 1.4027 1.4174 1.4918 1.5150 1.6224 1.6355 1.6411 1.6714 2.1197 2.1200 3.3802 3.3814 3.8060 3.8070 5.9047 5.9074 5.9268 5.9271 k = 0.6293-0.0868-0.1181 ( 9297 PWs) bands (ev): -53.3402 -53.3402 -30.1270 -30.1270 -29.5244 -29.5244 -29.4211 -29.4211 -10.7854 -10.7854 -9.3100 -9.3100 -9.2924 -9.2924 -1.9089 -1.9088 -0.7346 -0.7331 -0.6780 -0.6771 1.4086 1.4232 1.4756 1.4998 1.6265 1.6400 1.6435 1.6747 2.1234 2.1236 3.3699 3.3708 3.8123 3.8131 5.9034 5.9065 5.9248 5.9249 k = 0.6393-0.0703-0.1271 ( 9297 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5244 -29.5243 -29.4212 -29.4212 -10.7844 -10.7844 -9.3087 -9.3087 -9.2937 -9.2937 -1.9059 -1.9058 -0.7272 -0.7255 -0.6875 -0.6866 1.4142 1.4278 1.4590 1.4848 1.6311 1.6447 1.6463 1.6785 2.1264 2.1266 3.3591 3.3597 3.8194 3.8199 5.9024 5.9058 5.9233 5.9234 k = 0.6492-0.0538-0.1362 ( 9298 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4214 -29.4214 -10.7833 -10.7833 -9.3077 -9.3077 -9.2944 -9.2944 -1.9036 -1.9035 -0.7197 -0.7175 -0.6962 -0.6956 1.4194 1.4299 1.4420 1.4714 1.6358 1.6495 1.6498 1.6828 2.1286 2.1287 3.3479 3.3482 3.8274 3.8277 5.9018 5.9054 5.9225 5.9225 k = 0.6592-0.0373-0.1453 ( 9300 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4216 -29.4216 -10.7824 -10.7824 -9.3071 -9.3071 -9.2944 -9.2944 -1.9020 -1.9020 -0.7151 -0.7121 -0.7011 -0.7011 1.4221 1.4270 1.4270 1.4622 1.6404 1.6542 1.6542 1.6877 2.1298 2.1298 3.3363 3.3363 3.8363 3.8363 5.9017 5.9056 5.9224 5.9224 k = 0.6592-0.0373-0.1453 ( 9300 PWs) bands (ev): -53.3401 -53.3401 -30.1270 -30.1270 -29.5243 -29.5243 -29.4216 -29.4216 -10.7824 -10.7824 -9.3071 -9.3071 -9.2944 -9.2944 -1.9020 -1.9020 -0.7151 -0.7121 -0.7011 -0.7011 1.4221 1.4270 1.4270 1.4622 1.6404 1.6542 1.6542 1.6877 2.1298 2.1298 3.3363 3.3363 3.8363 3.8363 5.9017 5.9056 5.9224 5.9224 k = 0.6623-0.0322-0.1251 ( 9300 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4206 -29.4206 -10.7870 -10.7870 -9.3091 -9.3091 -9.2964 -9.2964 -1.9077 -1.9077 -0.7151 -0.7133 -0.7018 -0.7018 1.4626 1.4652 1.4652 1.4964 1.6152 1.6236 1.6236 1.6532 2.1268 2.1268 3.4055 3.4055 3.7810 3.7810 5.9008 5.9031 5.9209 5.9209 k = 0.6654-0.0270-0.1050 ( 9294 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4201 -29.4201 -10.7892 -10.7892 -9.3100 -9.3100 -9.2973 -9.2973 -1.9104 -1.9104 -0.7147 -0.7142 -0.7022 -0.7022 1.4895 1.4895 1.4956 1.5068 1.6032 1.6032 1.6101 1.6225 2.1252 2.1252 3.4432 3.4432 3.7490 3.7490 5.9010 5.9016 5.9203 5.9203 k = 0.6685-0.0218-0.0848 ( 9264 PWs) bands (ev): -53.3403 -53.3403 -30.1268 -30.1268 -29.5246 -29.5246 -29.4202 -29.4202 -10.7890 -10.7890 -9.3099 -9.3099 -9.2972 -9.2972 -1.9102 -1.9102 -0.7148 -0.7141 -0.7022 -0.7022 1.4839 1.4839 1.4855 1.5076 1.6089 1.6089 1.6091 1.6330 2.1251 2.1251 3.4312 3.4312 3.7585 3.7585 5.9011 5.9021 5.9206 5.9206 k = 0.6716-0.0166-0.0647 ( 9264 PWs) bands (ev): -53.3402 -53.3402 -30.1269 -30.1269 -29.5245 -29.5245 -29.4207 -29.4207 -10.7864 -10.7864 -9.3087 -9.3087 -9.2960 -9.2960 -1.9070 -1.9070 -0.7151 -0.7132 -0.7017 -0.7017 1.4496 1.4536 1.4536 1.4869 1.6247 1.6355 1.6355 1.6669 2.1264 2.1264 3.3762 3.3762 3.8028 3.8028 5.9017 5.9044 5.9219 5.9219 k = 0.6748-0.0114-0.0445 ( 9264 PWs) bands (ev): -53.3401 -53.3401 -30.1271 -30.1271 -29.5242 -29.5242 -29.4218 -29.4218 -10.7815 -10.7815 -9.3064 -9.3064 -9.2937 -9.2937 -1.9009 -1.9009 -0.7151 -0.7119 -0.7009 -0.7009 1.4083 1.4135 1.4135 1.4492 1.6536 1.6682 1.6682 1.7023 2.1290 2.1290 3.2978 3.2978 3.8623 3.8623 5.9034 5.9077 5.9242 5.9242 k = 0.6779-0.0063-0.0244 ( 9273 PWs) bands (ev): -53.3399 -53.3399 -30.1274 -30.1274 -29.5239 -29.5239 -29.4234 -29.4234 -10.7741 -10.7741 -9.3031 -9.3031 -9.2905 -9.2904 -1.8918 -1.8918 -0.7149 -0.7104 -0.6998 -0.6998 1.3647 1.3695 1.3695 1.4057 1.6847 1.7011 1.7011 1.7366 2.1331 2.1331 3.2067 3.2067 3.9265 3.9265 5.9061 5.9121 5.9274 5.9274 k = 0.6810-0.0011-0.0043 ( 9264 PWs) bands (ev): -53.3396 -53.3396 -30.1277 -30.1277 -29.5234 -29.5234 -29.4255 -29.4255 -10.7644 -10.7644 -9.2987 -9.2987 -9.2861 -9.2861 -1.8798 -1.8798 -0.7145 -0.7087 -0.6984 -0.6984 1.3197 1.3235 1.3235 1.3598 1.7146 1.7322 1.7322 1.7685 2.1385 2.1385 3.1073 3.1073 3.9915 3.9915 5.9099 5.9175 5.9316 5.9316 k = 0.6841 0.0041 0.0159 ( 9266 PWs) bands (ev): -53.3393 -53.3393 -30.1282 -30.1282 -29.5229 -29.5229 -29.4281 -29.4281 -10.7523 -10.7523 -9.2933 -9.2933 -9.2808 -9.2808 -1.8650 -1.8650 -0.7141 -0.7069 -0.6968 -0.6968 1.2741 1.2765 1.2765 1.3127 1.7421 1.7606 1.7606 1.7975 2.1453 2.1453 3.0014 3.0014 4.0557 4.0557 5.9148 5.9239 5.9367 5.9367 k = 0.6873 0.0093 0.0360 ( 9290 PWs) bands (ev): -53.3389 -53.3389 -30.1288 -30.1288 -29.5222 -29.5222 -29.4311 -29.4311 -10.7379 -10.7379 -9.2868 -9.2868 -9.2745 -9.2745 -1.8472 -1.8472 -0.7136 -0.7051 -0.6952 -0.6952 1.2284 1.2293 1.2293 1.2652 1.7665 1.7858 1.7858 1.8231 2.1535 2.1535 2.8902 2.8902 4.1186 4.1186 5.9208 5.9313 5.9428 5.9428 k = 0.6904 0.0144 0.0562 ( 9290 PWs) bands (ev): -53.3384 -53.3384 -30.1294 -30.1294 -29.5215 -29.5214 -29.4346 -29.4346 -10.7212 -10.7212 -9.2794 -9.2794 -9.2671 -9.2671 -1.8267 -1.8267 -0.7134 -0.7034 -0.6936 -0.6936 1.1822 1.1822 1.1831 1.2178 1.7874 1.8073 1.8073 1.8449 2.1630 2.1630 2.7741 2.7741 4.1799 4.1799 5.9278 5.9397 5.9498 5.9498 k = 0.6935 0.0196 0.0763 ( 9284 PWs) bands (ev): -53.3379 -53.3379 -30.1302 -30.1302 -29.5206 -29.5205 -29.4386 -29.4386 -10.7022 -10.7022 -9.2710 -9.2710 -9.2588 -9.2588 -1.8034 -1.8034 -0.7135 -0.7019 -0.6922 -0.6922 1.1357 1.1357 1.1385 1.1710 1.8044 1.8249 1.8249 1.8627 2.1738 2.1738 2.6538 2.6538 4.2398 4.2398 5.9359 5.9491 5.9577 5.9577 k = 0.6966 0.0248 0.0965 ( 9299 PWs) bands (ev): -53.3374 -53.3374 -30.1311 -30.1311 -29.5196 -29.5196 -29.4429 -29.4429 -10.6809 -10.6809 -9.2615 -9.2615 -9.2495 -9.2495 -1.7774 -1.7774 -0.7140 -0.7007 -0.6911 -0.6911 1.0902 1.0902 1.0950 1.1252 1.8174 1.8382 1.8382 1.8762 2.1858 2.1858 2.5296 2.5296 4.2985 4.2985 5.9449 5.9593 5.9665 5.9665 k = 0.6997 0.0300 0.1166 ( 9302 PWs) bands (ev): -53.3367 -53.3367 -30.1321 -30.1321 -29.5186 -29.5185 -29.4477 -29.4477 -10.6575 -10.6575 -9.2512 -9.2512 -9.2393 -9.2393 -1.7487 -1.7487 -0.7152 -0.7002 -0.6906 -0.6906 1.0461 1.0461 1.0531 1.0807 1.8262 1.8471 1.8471 1.8853 2.1990 2.1991 2.4020 2.4020 4.3561 4.3561 5.9548 5.9703 5.9761 5.9761 k = 0.7029 0.0352 0.1368 ( 9302 PWs) bands (ev): -53.3361 -53.3361 -30.1332 -30.1332 -29.5174 -29.5174 -29.4528 -29.4528 -10.6320 -10.6320 -9.2399 -9.2399 -9.2282 -9.2282 -1.7174 -1.7174 -0.7172 -0.7004 -0.6909 -0.6909 1.0038 1.0038 1.0130 1.0379 1.8306 1.8512 1.8513 1.8898 2.2133 2.2133 2.2716 2.2717 4.4128 4.4128 5.9657 5.9821 5.9865 5.9865 k = 0.7060 0.0403 0.1569 ( 9302 PWs) bands (ev): -53.3353 -53.3353 -30.1345 -30.1345 -29.5162 -29.5161 -29.4582 -29.4582 -10.6043 -10.6043 -9.2277 -9.2277 -9.2162 -9.2161 -1.6836 -1.6836 -0.7203 -0.7015 -0.6921 -0.6921 0.9635 0.9635 0.9752 0.9971 1.8305 1.8504 1.8504 1.8896 2.1381 2.1381 2.2296 2.2296 4.4689 4.4689 5.9772 5.9945 5.9976 5.9976 k = 0.7091 0.0455 0.1771 ( 9290 PWs) bands (ev): -53.3346 -53.3346 -30.1358 -30.1358 -29.5149 -29.5148 -29.4639 -29.4639 -10.5746 -10.5746 -9.2146 -9.2146 -9.2033 -9.2033 -1.6474 -1.6474 -0.7246 -0.7038 -0.6944 -0.6944 0.9257 0.9257 0.9398 0.9586 1.8261 1.8433 1.8433 1.8848 2.0044 2.0045 2.2463 2.2463 4.5245 4.5245 5.9894 6.0072 6.0092 6.0092 k = 0.7122 0.0507 0.1972 ( 9296 PWs) bands (ev): -53.3338 -53.3338 -30.1373 -30.1373 -29.5135 -29.5134 -29.4699 -29.4699 -10.5429 -10.5429 -9.2007 -9.2007 -9.1896 -9.1896 -1.6088 -1.6088 -0.7303 -0.7074 -0.6982 -0.6982 0.8906 0.8906 0.9072 0.9227 1.8172 1.8188 1.8189 1.8753 1.8814 1.8815 2.2642 2.2642 4.5798 4.5798 6.0019 6.0202 6.0210 6.0210 k = 0.7153 0.0559 0.2174 ( 9311 PWs) bands (ev): -53.3329 -53.3329 -30.1390 -30.1390 -29.5120 -29.5119 -29.4761 -29.4761 -10.5093 -10.5093 -9.1860 -9.1860 -9.1752 -9.1751 -1.5680 -1.5680 -0.7375 -0.7125 -0.7035 -0.7035 0.8585 0.8585 0.8776 0.8895 1.7126 1.7126 1.8042 1.8341 1.8342 1.8614 2.2832 2.2832 4.6351 4.6351 6.0145 6.0330 6.0330 6.0330 k = 0.7185 0.0610 0.2375 ( 9305 PWs) bands (ev): -53.3320 -53.3320 -30.1408 -30.1408 -29.5105 -29.5104 -29.4826 -29.4826 -10.4738 -10.4738 -9.1705 -9.1705 -9.1599 -9.1598 -1.5251 -1.5251 -0.7465 -0.7192 -0.7106 -0.7106 0.8295 0.8295 0.8511 0.8593 1.5751 1.5751 1.7872 1.8125 1.8125 1.8432 2.3032 2.3032 4.6904 4.6904 6.0268 6.0447 6.0447 6.0454 k = 0.7216 0.0662 0.2577 ( 9311 PWs) bands (ev): -53.3311 -53.3311 -30.1428 -30.1428 -29.5089 -29.5088 -29.4892 -29.4892 -10.4366 -10.4366 -9.1543 -9.1543 -9.1440 -9.1439 -1.4802 -1.4802 -0.7573 -0.7278 -0.7195 -0.7195 0.8038 0.8038 0.8278 0.8321 1.4339 1.4339 1.7666 1.7896 1.7896 1.8211 2.3242 2.3242 4.7458 4.7458 6.0385 6.0556 6.0556 6.0568 k = 0.7247 0.0714 0.2778 ( 9317 PWs) bands (ev): -53.3301 -53.3301 -30.1449 -30.1449 -29.5072 -29.5071 -29.4959 -29.4959 -10.3976 -10.3976 -9.1374 -9.1374 -9.1274 -9.1273 -1.4334 -1.4334 -0.7699 -0.7382 -0.7305 -0.7305 0.7813 0.7813 0.8077 0.8079 1.2915 1.2915 1.7427 1.7639 1.7639 1.7953 2.3461 2.3461 4.8015 4.8015 6.0488 6.0653 6.0653 6.0667 k = 0.7278 0.0766 0.2980 ( 9323 PWs) bands (ev): -53.3291 -53.3291 -30.1472 -30.1472 -29.5055 -29.5054 -29.5027 -29.5027 -10.3571 -10.3571 -9.1199 -9.1199 -9.1101 -9.1100 -1.3850 -1.3850 -0.7844 -0.7506 -0.7434 -0.7434 0.7619 0.7619 0.7865 0.7906 1.1486 1.1486 1.7162 1.7353 1.7353 1.7665 2.3688 2.3688 4.8576 4.8576 6.0572 6.0731 6.0731 6.0745 k = 0.7309 0.0817 0.3181 ( 9329 PWs) bands (ev): -53.3281 -53.3281 -30.1496 -30.1496 -29.5096 -29.5096 -29.5037 -29.5036 -10.3150 -10.3150 -9.1018 -9.1018 -9.0923 -9.0922 -1.3350 -1.3350 -0.8007 -0.7649 -0.7584 -0.7584 0.7453 0.7453 0.7675 0.7762 1.0058 1.0059 1.6876 1.7043 1.7043 1.7352 2.3923 2.3923 4.9140 4.9140 6.0630 6.0783 6.0783 6.0794 k = 0.7341 0.0869 0.3383 ( 9329 PWs) bands (ev): -53.3270 -53.3270 -30.1522 -30.1522 -29.5165 -29.5165 -29.5019 -29.5018 -10.2714 -10.2714 -9.0832 -9.0832 -9.0740 -9.0739 -1.2838 -1.2838 -0.8188 -0.7809 -0.7752 -0.7752 0.7308 0.7308 0.7506 0.7641 0.8640 0.8640 1.6576 1.6717 1.6717 1.7022 2.4166 2.4166 4.9708 4.9708 6.0653 6.0801 6.0801 6.0806 k = 0.7372 0.0921 0.3584 ( 9317 PWs) bands (ev): -53.3259 -53.3259 -30.1549 -30.1549 -29.5234 -29.5234 -29.5001 -29.5000 -10.2266 -10.2266 -9.0640 -9.0640 -9.0552 -9.0550 -1.2316 -1.2315 -0.8384 -0.7987 -0.7939 -0.7939 0.7071 0.7072 0.7341 0.7342 0.7352 0.7537 1.6273 1.6382 1.6382 1.6682 2.4415 2.4415 5.0281 5.0281 6.0635 6.0775 6.0778 6.0778 k = 0.7403 0.0973 0.3786 ( 9299 PWs) bands (ev): -53.3249 -53.3249 -30.1579 -30.1579 -29.5303 -29.5303 -29.4982 -29.4981 -10.1805 -10.1805 -9.0445 -9.0445 -9.0360 -9.0358 -1.1786 -1.1786 -0.8595 -0.8181 -0.8143 -0.8142 0.5792 0.5792 0.7112 0.7112 0.7205 0.7443 1.5975 1.6047 1.6047 1.6344 2.4669 2.4669 5.0858 5.0858 6.0568 6.0696 6.0708 6.0708 k = 0.7434 0.1025 0.3987 ( 9296 PWs) bands (ev): -53.3238 -53.3238 -30.1609 -30.1609 -29.5371 -29.5371 -29.4963 -29.4962 -10.1333 -10.1333 -9.0246 -9.0246 -9.0164 -9.0162 -1.1253 -1.1253 -0.8817 -0.8387 -0.8360 -0.8360 0.4414 0.4414 0.7002 0.7002 0.7056 0.7349 1.5694 1.5724 1.5724 1.6018 2.4929 2.4929 5.1439 5.1439 6.0449 6.0563 6.0586 6.0586 k = 0.7465 0.1076 0.4189 ( 9305 PWs) bands (ev): -53.3227 -53.3227 -30.1641 -30.1641 -29.5438 -29.5438 -29.4944 -29.4943 -10.0852 -10.0852 -9.0043 -9.0043 -8.9965 -8.9963 -1.0724 -1.0724 -0.9048 -0.8605 -0.8588 -0.8588 0.3058 0.3058 0.6890 0.6890 0.6894 0.7243 1.5424 1.5424 1.5442 1.5718 2.5192 2.5192 5.2024 5.2024 6.0275 6.0376 6.0408 6.0408 k = 0.7497 0.1128 0.4390 ( 9305 PWs) bands (ev): -53.3215 -53.3215 -30.1675 -30.1675 -29.5504 -29.5504 -29.4925 -29.4924 -10.0361 -10.0361 -8.9838 -8.9838 -8.9764 -8.9762 -1.0205 -1.0205 -0.9286 -0.8831 -0.8825 -0.8825 0.1734 0.1734 0.6710 0.6761 0.6761 0.7116 1.5162 1.5162 1.5231 1.5457 2.5458 2.5458 5.2612 5.2612 6.0046 6.0133 6.0176 6.0176 k = 0.7528 0.1180 0.4592 ( 9323 PWs) bands (ev): -53.3204 -53.3204 -30.1710 -30.1710 -29.5568 -29.5568 -29.4906 -29.4905 -9.9864 -9.9864 -8.9632 -8.9632 -8.9561 -8.9559 -0.9712 -0.9711 -0.9529 -0.9065 -0.9065 -0.9063 0.0457 0.0457 0.6493 0.6603 0.6603 0.6953 1.4949 1.4949 1.5073 1.5247 2.5726 2.5726 5.3202 5.3202 5.9762 5.9838 5.9890 5.9890 k = 0.7559 0.1232 0.4793 ( 9299 PWs) bands (ev): -53.3193 -53.3193 -30.1746 -30.1746 -29.5630 -29.5630 -29.4887 -29.4886 -9.9361 -9.9361 -8.9424 -8.9424 -8.9358 -8.9355 -0.9773 -0.9370 -0.9369 -0.9298 -0.9199 -0.9198 -0.0752 -0.0752 0.6236 0.6404 0.6404 0.6746 1.4797 1.4797 1.4976 1.5101 2.5995 2.5995 5.3793 5.3793 5.9427 5.9492 5.9553 5.9553 k = 0.7590 0.1283 0.4995 ( 9299 PWs) bands (ev): -53.3182 -53.3182 -30.1783 -30.1783 -29.5691 -29.5691 -29.4868 -29.4867 -9.8854 -9.8854 -8.9216 -8.9216 -8.9153 -8.9151 -1.0016 -0.9580 -0.9580 -0.9534 -0.8857 -0.8856 -0.1860 -0.1860 0.5932 0.6157 0.6158 0.6487 1.4715 1.4715 1.4947 1.5028 2.6264 2.6264 5.4383 5.4383 5.9045 5.9101 5.9169 5.9169 k = 0.7622 0.1335 0.5196 ( 9317 PWs) bands (ev): -53.3171 -53.3171 -30.1821 -30.1821 -29.5749 -29.5749 -29.4849 -29.4848 -9.8344 -9.8344 -8.9008 -8.9008 -8.8949 -8.8947 -1.0255 -0.9824 -0.9824 -0.9768 -0.8615 -0.8615 -0.2806 -0.2806 0.5582 0.5859 0.5859 0.6173 1.4708 1.4708 1.4988 1.5031 2.6532 2.6532 5.4973 5.4973 5.8619 5.8666 5.8741 5.8741 k = 0.7653 0.1387 0.5398 ( 9329 PWs) bands (ev): -53.3161 -53.3161 -30.1860 -30.1860 -29.5805 -29.5805 -29.4831 -29.4830 -9.7833 -9.7833 -8.8801 -8.8801 -8.8746 -8.8744 -1.0489 -1.0066 -1.0066 -0.9998 -0.8598 -0.8598 -0.3496 -0.3496 0.5187 0.5510 0.5510 0.5804 1.4775 1.4775 1.5098 1.5110 2.6797 2.6797 5.5559 5.5559 5.8154 5.8194 5.8275 5.8275 k = 0.7684 0.1439 0.5599 ( 9341 PWs) bands (ev): -53.3150 -53.3150 -30.1900 -30.1900 -29.5859 -29.5859 -29.4813 -29.4812 -9.7323 -9.7323 -8.8596 -8.8596 -8.8545 -8.8542 -1.0715 -1.0303 -1.0303 -1.0221 -0.8895 -0.8895 -0.3845 -0.3845 0.4751 0.5112 0.5112 0.5386 1.4915 1.4915 1.5262 1.5274 2.7059 2.7059 5.6140 5.6140 5.7654 5.7687 5.7774 5.7774 k = 0.7715 0.1491 0.5801 ( 9335 PWs) bands (ev): -53.3140 -53.3140 -30.1940 -30.1940 -29.5910 -29.5910 -29.4795 -29.4794 -9.6815 -9.6815 -8.8394 -8.8394 -8.8347 -8.8344 -1.0931 -1.0532 -1.0532 -1.0436 -0.9497 -0.9497 -0.3861 -0.3861 0.4280 0.4674 0.4674 0.4925 1.5121 1.5121 1.5481 1.5509 2.7316 2.7316 5.6712 5.6712 5.7123 5.7151 5.7247 5.7247 k = 0.7746 0.1542 0.6002 ( 9341 PWs) bands (ev): -53.3130 -53.3130 -30.1980 -30.1980 -29.5958 -29.5958 -29.4778 -29.4777 -9.6313 -9.6313 -8.8194 -8.8194 -8.8151 -8.8148 -1.1135 -1.0751 -1.0751 -1.0642 -1.0302 -1.0302 -0.3645 -0.3645 0.3782 0.4203 0.4203 0.4431 1.5386 1.5386 1.5758 1.5798 2.7567 2.7567 5.6565 5.6588 5.6678 5.6678 5.7290 5.7290 k = 0.7778 0.1594 0.6204 ( 9341 PWs) bands (ev): -53.3120 -53.3120 -30.2020 -30.2020 -29.6004 -29.6004 -29.4761 -29.4760 -9.5817 -9.5817 -8.7999 -8.7999 -8.7960 -8.7957 -1.1327 -1.1213 -1.1213 -1.0957 -1.0957 -1.0835 -0.3297 -0.3297 0.3264 0.3706 0.3706 0.3910 1.5703 1.5703 1.6087 1.6134 2.7811 2.7811 5.5985 5.6004 5.6101 5.6101 5.7843 5.7843 k = 0.7809 0.1646 0.6405 ( 9344 PWs) bands (ev): -53.3110 -53.3110 -30.2059 -30.2059 -29.6047 -29.6047 -29.4744 -29.4743 -9.5330 -9.5330 -8.7808 -8.7808 -8.7773 -8.7770 -1.2162 -1.2162 -1.1504 -1.1153 -1.1152 -1.1017 -0.2879 -0.2879 0.2734 0.3192 0.3193 0.3372 1.6062 1.6062 1.6458 1.6510 2.8046 2.8046 5.5387 5.5401 5.5503 5.5503 5.8386 5.8386 k = 0.7840 0.1698 0.6607 ( 9362 PWs) bands (ev): -53.3101 -53.3101 -30.2098 -30.2098 -29.6088 -29.6088 -29.4729 -29.4728 -9.4854 -9.4854 -8.7623 -8.7623 -8.7592 -8.7589 -1.3116 -1.3116 -1.1666 -1.1334 -1.1333 -1.1184 -0.2430 -0.2430 0.2197 0.2669 0.2669 0.2824 1.6458 1.6458 1.6865 1.6919 2.8271 2.8271 5.4774 5.4784 5.4892 5.4892 5.8915 5.8915 k = 0.7871 0.1749 0.6808 ( 9356 PWs) bands (ev): -53.3092 -53.3092 -30.2137 -30.2137 -29.6125 -29.6125 -29.4714 -29.4713 -9.4392 -9.4392 -8.7445 -8.7445 -8.7417 -8.7414 -1.4053 -1.4053 -1.1812 -1.1500 -1.1500 -1.1338 -0.1968 -0.1968 0.1660 0.2144 0.2144 0.2273 1.6883 1.6883 1.7301 1.7355 2.8484 2.8484 5.4151 5.4158 5.4271 5.4271 5.9426 5.9426 k = 0.7902 0.1801 0.7010 ( 9338 PWs) bands (ev): -53.3084 -53.3084 -30.2174 -30.2174 -29.6160 -29.6160 -29.4699 -29.4698 -9.3945 -9.3945 -8.7273 -8.7273 -8.7249 -8.7246 -1.4960 -1.4960 -1.1941 -1.1651 -1.1651 -1.1476 -0.1508 -0.1508 0.1128 0.1621 0.1621 0.1723 1.7332 1.7332 1.7760 1.7813 2.8685 2.8685 5.3522 5.3526 5.3644 5.3644 5.9918 5.9918 k = 0.7934 0.1853 0.7211 ( 9338 PWs) bands (ev): -53.3076 -53.3076 -30.2210 -30.2210 -29.6193 -29.6193 -29.4686 -29.4685 -9.3517 -9.3517 -8.7109 -8.7109 -8.7089 -8.7085 -1.5828 -1.5828 -1.2052 -1.1786 -1.1786 -1.1600 -0.1058 -0.1058 0.0608 0.1108 0.1108 0.1182 1.7797 1.7797 1.8236 1.8288 2.8873 2.8873 5.2893 5.2894 5.3018 5.3018 6.0387 6.0387 k = 0.7965 0.1905 0.7413 ( 9338 PWs) bands (ev): -53.3069 -53.3069 -30.2244 -30.2244 -29.6222 -29.6222 -29.4673 -29.4672 -9.3109 -9.3109 -8.6954 -8.6954 -8.6936 -8.6933 -1.6650 -1.6650 -1.2147 -1.1905 -1.1905 -1.1709 -0.0626 -0.0626 0.0103 0.0609 0.0609 0.0654 1.8273 1.8273 1.8723 1.8773 2.9045 2.9045 5.2266 5.2267 5.2396 5.2396 6.0832 6.0832 k = 0.7996 0.1957 0.7614 ( 9338 PWs) bands (ev): -53.3062 -53.3062 -30.2276 -30.2276 -29.6249 -29.6249 -29.4661 -29.4660 -9.2724 -9.2724 -8.6808 -8.6808 -8.6793 -8.6790 -1.7421 -1.7421 -1.2224 -1.2009 -1.2009 -1.1803 -0.0381 -0.0216 -0.0216 0.0129 0.0129 0.0143 1.8755 1.8755 1.9216 1.9263 2.9200 2.9200 5.1647 5.1651 5.1784 5.1784 6.1250 6.1250 k = 0.8027 0.2008 0.7816 ( 9341 PWs) bands (ev): -53.3056 -53.3056 -30.2307 -30.2307 -29.6273 -29.6273 -29.4650 -29.4649 -9.2365 -9.2365 -8.6672 -8.6672 -8.6660 -8.6657 -1.8136 -1.8136 -1.2285 -1.2098 -1.2098 -1.1884 -0.0841 -0.0347 -0.0332 -0.0332 0.0171 0.0171 1.9236 1.9236 1.9708 1.9753 2.9338 2.9338 5.1043 5.1049 5.1187 5.1187 6.1638 6.1638 k = 0.8058 0.2060 0.8017 ( 9365 PWs) bands (ev): -53.3050 -53.3050 -30.2335 -30.2335 -29.6295 -29.6295 -29.4640 -29.4639 -9.2034 -9.2034 -8.6546 -8.6546 -8.6536 -8.6534 -1.8793 -1.8793 -1.2329 -1.2171 -1.2171 -1.1952 -0.1272 -0.0811 -0.0762 -0.0762 0.0525 0.0525 1.9711 1.9711 2.0195 2.0237 2.9458 2.9458 5.0459 5.0468 5.0611 5.0611 6.1996 6.1996 k = 0.8090 0.2112 0.8219 ( 9359 PWs) bands (ev): -53.3044 -53.3044 -30.2361 -30.2361 -29.6315 -29.6315 -29.4631 -29.4630 -9.1733 -9.1733 -8.6431 -8.6431 -8.6424 -8.6421 -1.9387 -1.9387 -1.2359 -1.2232 -1.2232 -1.2009 -0.1669 -0.1245 -0.1162 -0.1162 0.0845 0.0845 2.0175 2.0175 2.0670 2.0709 2.9558 2.9558 4.9902 4.9913 5.0062 5.0062 6.2320 6.2320 k = 0.8121 0.2164 0.8420 ( 9353 PWs) bands (ev): -53.3040 -53.3040 -30.2384 -30.2384 -29.6331 -29.6331 -29.4623 -29.4622 -9.1464 -9.1464 -8.6327 -8.6327 -8.6322 -8.6320 -1.9915 -1.9915 -1.2374 -1.2279 -1.2279 -1.2055 -0.2030 -0.1646 -0.1528 -0.1528 0.1130 0.1130 2.0621 2.0621 2.1128 2.1163 2.9637 2.9637 4.9378 4.9390 4.9547 4.9547 6.2609 6.2609 k = 0.8152 0.2215 0.8622 ( 9353 PWs) bands (ev): -53.3036 -53.3036 -30.2404 -30.2404 -29.6346 -29.6346 -29.4616 -29.4615 -9.1230 -9.1230 -8.6236 -8.6236 -8.6233 -8.6231 -2.0375 -2.0375 -1.2377 -1.2315 -1.2315 -1.2093 -0.2350 -0.2011 -0.1857 -0.1857 0.1376 0.1376 2.1042 2.1042 2.1561 2.1593 2.9695 2.9695 4.8893 4.8908 4.9071 4.9071 6.2862 6.2862 k = 0.8183 0.2267 0.8823 ( 9359 PWs) bands (ev): -53.3032 -53.3032 -30.2421 -30.2421 -29.6358 -29.6358 -29.4610 -29.4610 -9.1032 -9.1032 -8.6157 -8.6157 -8.6155 -8.6153 -2.0765 -2.0765 -1.2370 -1.2341 -1.2341 -1.2125 -0.2626 -0.2335 -0.2144 -0.2144 0.1581 0.1581 2.1433 2.1433 2.1964 2.1993 2.9730 2.9730 4.8455 4.8471 4.8641 4.8641 6.3078 6.3078 k = 0.8183 0.2267 0.8823 ( 9359 PWs) bands (ev): -53.3032 -53.3032 -30.2421 -30.2421 -29.6358 -29.6358 -29.4610 -29.4610 -9.1032 -9.1032 -8.6157 -8.6157 -8.6155 -8.6153 -2.0765 -2.0765 -1.2370 -1.2341 -1.2341 -1.2125 -0.2626 -0.2335 -0.2144 -0.2144 0.1581 0.1581 2.1433 2.1433 2.1964 2.1993 2.9730 2.9730 4.8455 4.8471 4.8641 4.8641 6.3078 6.3078 k = 0.7996 0.2289 0.8909 ( 9347 PWs) bands (ev): -53.3031 -53.3031 -30.2426 -30.2426 -29.6361 -29.6361 -29.4608 -29.4608 -9.0983 -9.0983 -8.6145 -8.6144 -8.6128 -8.6127 -2.0862 -2.0862 -1.2367 -1.2348 -1.2346 -1.2133 -0.2698 -0.2425 -0.2214 -0.2211 0.1632 0.1633 2.1525 2.1526 2.2083 2.2110 2.9737 2.9737 4.8337 4.8353 4.8527 4.8527 6.3132 6.3133 k = 0.7809 0.2311 0.8994 ( 9334 PWs) bands (ev): -53.3031 -53.3031 -30.2430 -30.2430 -29.6364 -29.6364 -29.4607 -29.4607 -9.0937 -9.0937 -8.6134 -8.6134 -8.6101 -8.6100 -2.0951 -2.0951 -1.2368 -1.2354 -1.2347 -1.2141 -0.2772 -0.2522 -0.2275 -0.2265 0.1681 0.1682 2.1595 2.1598 2.2218 2.2243 2.9743 2.9744 4.8216 4.8232 4.8416 4.8416 6.3184 6.3184 k = 0.7622 0.2333 0.9080 ( 9337 PWs) bands (ev): -53.3030 -53.3030 -30.2434 -30.2434 -29.6366 -29.6366 -29.4606 -29.4605 -9.0893 -9.0893 -8.6124 -8.6124 -8.6076 -8.6075 -2.1034 -2.1034 -1.2373 -1.2360 -1.2343 -1.2149 -0.2847 -0.2620 -0.2328 -0.2310 0.1727 0.1728 2.1651 2.1655 2.2362 2.2384 2.9748 2.9749 4.8092 4.8108 4.8310 4.8310 6.3232 6.3233 k = 0.7434 0.2355 0.9165 ( 9337 PWs) bands (ev): -53.3029 -53.3029 -30.2437 -30.2437 -29.6369 -29.6369 -29.4605 -29.4604 -9.0853 -9.0853 -8.6115 -8.6115 -8.6052 -8.6052 -2.1110 -2.1110 -1.2381 -1.2367 -1.2336 -1.2156 -0.2921 -0.2717 -0.2373 -0.2348 0.1770 0.1772 2.1698 2.1703 2.2507 2.2527 2.9753 2.9754 4.7965 4.7980 4.8209 4.8209 6.3278 6.3279 k = 0.7247 0.2377 0.9250 ( 9343 PWs) bands (ev): -53.3029 -53.3029 -30.2441 -30.2441 -29.6371 -29.6371 -29.4603 -29.4603 -9.0816 -9.0816 -8.6107 -8.6107 -8.6030 -8.6030 -2.1179 -2.1179 -1.2390 -1.2374 -1.2328 -1.2163 -0.2994 -0.2810 -0.2412 -0.2382 0.1811 0.1813 2.1739 2.1745 2.2649 2.2667 2.9758 2.9759 4.7836 4.7851 4.8115 4.8115 6.3321 6.3322 k = 0.7060 0.2399 0.9336 ( 9350 PWs) bands (ev): -53.3028 -53.3028 -30.2444 -30.2444 -29.6373 -29.6373 -29.4602 -29.4602 -9.0781 -9.0781 -8.6100 -8.6099 -8.6010 -8.6009 -2.1241 -2.1241 -1.2400 -1.2382 -1.2318 -1.2168 -0.3064 -0.2899 -0.2445 -0.2413 0.1848 0.1851 2.1777 2.1783 2.2786 2.2802 2.9761 2.9763 4.7708 4.7721 4.8027 4.8028 6.3360 6.3362 k = 0.6873 0.2421 0.9421 ( 9356 PWs) bands (ev): -53.3027 -53.3027 -30.2446 -30.2446 -29.6375 -29.6375 -29.4601 -29.4601 -9.0750 -9.0750 -8.6093 -8.6093 -8.5991 -8.5990 -2.1297 -2.1297 -1.2409 -1.2391 -1.2308 -1.2174 -0.3130 -0.2983 -0.2472 -0.2439 0.1883 0.1885 2.1812 2.1819 2.2915 2.2929 2.9765 2.9767 4.7581 4.7593 4.7947 4.7948 6.3397 6.3398 k = 0.6685 0.2443 0.9507 ( 9348 PWs) bands (ev): -53.3027 -53.3027 -30.2449 -30.2449 -29.6377 -29.6377 -29.4601 -29.4600 -9.0721 -9.0721 -8.6087 -8.6087 -8.5973 -8.5973 -2.1348 -2.1347 -1.2419 -1.2400 -1.2298 -1.2178 -0.3192 -0.3061 -0.2495 -0.2463 0.1914 0.1917 2.1846 2.1852 2.3035 2.3048 2.9768 2.9770 4.7458 4.7470 4.7873 4.7875 6.3430 6.3432 k = 0.6498 0.2465 0.9592 ( 9345 PWs) bands (ev): -53.3026 -53.3026 -30.2451 -30.2451 -29.6378 -29.6378 -29.4600 -29.4600 -9.0696 -9.0696 -8.6082 -8.6082 -8.5958 -8.5957 -2.1392 -2.1392 -1.2428 -1.2409 -1.2287 -1.2182 -0.3248 -0.3133 -0.2515 -0.2484 0.1943 0.1945 2.1877 2.1883 2.3146 2.3157 2.9771 2.9772 4.7342 4.7352 4.7807 4.7808 6.3460 6.3462 k = 0.6311 0.2487 0.9678 ( 9344 PWs) bands (ev): -53.3026 -53.3026 -30.2453 -30.2453 -29.6380 -29.6380 -29.4599 -29.4599 -9.0674 -9.0674 -8.6077 -8.6077 -8.5944 -8.5943 -2.1430 -2.1430 -1.2436 -1.2418 -1.2276 -1.2185 -0.3298 -0.3199 -0.2531 -0.2502 0.1967 0.1970 2.1906 2.1912 2.3245 2.3254 2.9773 2.9774 4.7234 4.7243 4.7747 4.7749 6.3487 6.3488 k = 0.6124 0.2509 0.9763 ( 9346 PWs) bands (ev): -53.3026 -53.3026 -30.2455 -30.2455 -29.6381 -29.6381 -29.4598 -29.4598 -9.0654 -9.0654 -8.6073 -8.6073 -8.5932 -8.5931 -2.1463 -2.1463 -1.2444 -1.2427 -1.2266 -1.2189 -0.3342 -0.3257 -0.2544 -0.2518 0.1989 0.1991 2.1933 2.1938 2.3332 2.3340 2.9775 2.9776 4.7136 4.7144 4.7695 4.7697 6.3511 6.3512 k = 0.5936 0.2531 0.9849 ( 9340 PWs) bands (ev): -53.3025 -53.3025 -30.2457 -30.2457 -29.6382 -29.6382 -29.4598 -29.4598 -9.0638 -9.0638 -8.6070 -8.6070 -8.5921 -8.5921 -2.1491 -2.1491 -1.2450 -1.2436 -1.2256 -1.2192 -0.3378 -0.3308 -0.2553 -0.2531 0.2007 0.2009 2.1956 2.1961 2.3407 2.3414 2.9776 2.9777 4.7051 4.7057 4.7651 4.7652 6.3530 6.3531 k = 0.5749 0.2553 0.9934 ( 9344 PWs) bands (ev): -53.3025 -53.3025 -30.2458 -30.2458 -29.6383 -29.6383 -29.4598 -29.4597 -9.0624 -9.0624 -8.6067 -8.6067 -8.5913 -8.5913 -2.1513 -2.1513 -1.2456 -1.2444 -1.2246 -1.2195 -0.3407 -0.3352 -0.2561 -0.2543 0.2023 0.2024 2.1977 2.1980 2.3469 2.3475 2.9777 2.9779 4.6978 4.6983 4.7615 4.7616 6.3547 6.3548 k = 0.5562 0.2575 1.0020 ( 9330 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6383 -29.6383 -29.4597 -29.4597 -9.0614 -9.0614 -8.6065 -8.6065 -8.5906 -8.5906 -2.1530 -2.1530 -1.2460 -1.2450 -1.2237 -1.2199 -0.3429 -0.3387 -0.2566 -0.2552 0.2034 0.2035 2.1993 2.1996 2.3518 2.3522 2.9778 2.9779 4.6921 4.6925 4.7586 4.7587 6.3559 6.3560 k = 0.5375 0.2597 1.0105 ( 9324 PWs) bands (ev): -53.3025 -53.3025 -30.2459 -30.2459 -29.6384 -29.6384 -29.4597 -29.4597 -9.0607 -9.0606 -8.6063 -8.6063 -8.5901 -8.5901 -2.1542 -2.1542 -1.2462 -1.2456 -1.2229 -1.2204 -0.3442 -0.3415 -0.2569 -0.2559 0.2043 0.2044 2.2005 2.2007 2.3554 2.3556 2.9779 2.9780 4.6879 4.6882 4.7566 4.7566 6.3569 6.3569 k = 0.5187 0.2619 1.0191 ( 9324 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0602 -9.0602 -8.6063 -8.6063 -8.5899 -8.5899 -2.1549 -2.1549 -1.2463 -1.2460 -1.2221 -1.2209 -0.3448 -0.3434 -0.2569 -0.2565 0.2048 0.2048 2.2012 2.2013 2.3575 2.3577 2.9780 2.9780 4.6854 4.6855 4.7553 4.7554 6.3574 6.3574 k = 0.5000 0.2641 1.0276 ( 9338 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0601 -9.0601 -8.6062 -8.6062 -8.5898 -8.5898 -2.1552 -2.1552 -1.2462 -1.2462 -1.2215 -1.2215 -0.3445 -0.3445 -0.2568 -0.2568 0.2050 0.2050 2.2015 2.2015 2.3583 2.3583 2.9780 2.9780 4.6846 4.6846 4.7549 4.7549 6.3576 6.3576 k = 0.5000 0.2641 1.0276 ( 9338 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0601 -9.0601 -8.6062 -8.6062 -8.5898 -8.5898 -2.1552 -2.1552 -1.2462 -1.2462 -1.2215 -1.2215 -0.3445 -0.3445 -0.2568 -0.2568 0.2050 0.2050 2.2015 2.2015 2.3583 2.3583 2.9780 2.9780 4.6846 4.6846 4.7549 4.7549 6.3576 6.3576 k = 0.5000 0.2439 1.0328 ( 9336 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0600 -9.0600 -8.6062 -8.6062 -8.5898 -8.5898 -2.1551 -2.1551 -1.2463 -1.2462 -1.2216 -1.2215 -0.3444 -0.3441 -0.2570 -0.2566 0.2051 0.2052 2.2011 2.2013 2.3575 2.3577 2.9784 2.9785 4.6845 4.6846 4.7546 4.7547 6.3576 6.3576 k = 0.5000 0.2237 1.0380 ( 9336 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0598 -9.0598 -8.6063 -8.6063 -8.5900 -8.5900 -2.1547 -2.1547 -1.2465 -1.2463 -1.2219 -1.2216 -0.3439 -0.3433 -0.2571 -0.2564 0.2055 0.2057 2.2001 2.2005 2.3554 2.3558 2.9797 2.9798 4.6842 4.6844 4.7538 4.7539 6.3576 6.3577 k = 0.5000 0.2035 1.0432 ( 9336 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0594 -9.0594 -8.6064 -8.6064 -8.5904 -8.5904 -2.1542 -2.1541 -1.2468 -1.2464 -1.2223 -1.2219 -0.3429 -0.3420 -0.2573 -0.2562 0.2063 0.2065 2.1985 2.1990 2.3520 2.3525 2.9819 2.9821 4.6838 4.6842 4.7525 4.7526 6.3576 6.3577 k = 0.5000 0.1833 1.0484 ( 9340 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0589 -9.0589 -8.6066 -8.6066 -8.5909 -8.5909 -2.1533 -2.1533 -1.2471 -1.2466 -1.2229 -1.2224 -0.3415 -0.3402 -0.2574 -0.2560 0.2074 0.2076 2.1964 2.1970 2.3473 2.3479 2.9849 2.9852 4.6833 4.6837 4.7507 4.7508 6.3576 6.3577 k = 0.5000 0.1631 1.0536 ( 9342 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0583 -9.0583 -8.6068 -8.6068 -8.5915 -8.5915 -2.1523 -2.1523 -1.2475 -1.2469 -1.2236 -1.2230 -0.3397 -0.3381 -0.2574 -0.2558 0.2088 0.2091 2.1936 2.1944 2.3413 2.3421 2.9887 2.9890 4.6826 4.6832 4.7483 4.7484 6.3576 6.3577 k = 0.5000 0.1429 1.0587 ( 9348 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0576 -9.0576 -8.6070 -8.6070 -8.5922 -8.5922 -2.1511 -2.1510 -1.2480 -1.2473 -1.2244 -1.2237 -0.3374 -0.3356 -0.2575 -0.2556 0.2105 0.2108 2.1904 2.1912 2.3342 2.3352 2.9933 2.9937 4.6818 4.6824 4.7455 4.7456 6.3576 6.3578 k = 0.5000 0.1227 1.0639 ( 9344 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0568 -9.0567 -8.6073 -8.6073 -8.5931 -8.5930 -2.1497 -2.1496 -1.2485 -1.2478 -1.2254 -1.2246 -0.3348 -0.3328 -0.2575 -0.2553 0.2125 0.2129 2.1867 2.1876 2.3260 2.3271 2.9986 2.9990 4.6808 4.6816 4.7423 4.7424 6.3576 6.3578 k = 0.5000 0.1025 1.0691 ( 9354 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0558 -9.0558 -8.6076 -8.6076 -8.5940 -8.5940 -2.1480 -2.1480 -1.2491 -1.2483 -1.2265 -1.2257 -0.3318 -0.3296 -0.2574 -0.2550 0.2148 0.2152 2.1826 2.1836 2.3169 2.3180 3.0045 3.0049 4.6797 4.6805 4.7386 4.7387 6.3576 6.3578 k = 0.5000 0.0823 1.0743 ( 9354 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0548 -9.0547 -8.6079 -8.6079 -8.5950 -8.5950 -2.1463 -2.1462 -1.2498 -1.2489 -1.2278 -1.2269 -0.3286 -0.3262 -0.2572 -0.2547 0.2173 0.2178 2.1782 2.1792 2.3069 2.3080 3.0109 3.0114 4.6784 4.6793 4.7345 4.7347 6.3575 6.3578 k = 0.5000 0.0621 1.0795 ( 9354 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0536 -9.0536 -8.6083 -8.6083 -8.5962 -8.5962 -2.1443 -2.1442 -1.2505 -1.2496 -1.2291 -1.2282 -0.3251 -0.3226 -0.2570 -0.2544 0.2202 0.2207 2.1734 2.1745 2.2962 2.2973 3.0178 3.0183 4.6770 4.6779 4.7301 4.7303 6.3575 6.3578 k = 0.5000 0.0419 1.0847 ( 9354 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0524 -9.0524 -8.6087 -8.6086 -8.5974 -8.5973 -2.1422 -2.1422 -1.2513 -1.2504 -1.2306 -1.2297 -0.3213 -0.3188 -0.2567 -0.2541 0.2233 0.2238 2.1684 2.1694 2.2848 2.2860 3.0251 3.0257 4.6755 4.6764 4.7254 4.7256 6.3575 6.3578 k = 0.5000 0.0217 1.0899 ( 9346 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0512 -9.0512 -8.6090 -8.6090 -8.5986 -8.5986 -2.1400 -2.1400 -1.2521 -1.2512 -1.2322 -1.2313 -0.3175 -0.3149 -0.2563 -0.2537 0.2266 0.2272 2.1632 2.1642 2.2730 2.2742 3.0327 3.0333 4.6738 4.6748 4.7204 4.7207 6.3574 6.3577 k = 0.5000 0.0015 1.0951 ( 9348 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0499 -9.0499 -8.6094 -8.6094 -8.5999 -8.5999 -2.1378 -2.1377 -1.2529 -1.2520 -1.2338 -1.2329 -0.3135 -0.3110 -0.2558 -0.2532 0.2301 0.2307 2.1578 2.1588 2.2610 2.2621 3.0405 3.0411 4.6720 4.6729 4.7153 4.7156 6.3574 6.3577 k = 0.5000-0.0187 1.1003 ( 9336 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0486 -9.0485 -8.6098 -8.6098 -8.6012 -8.6012 -2.1354 -2.1354 -1.2538 -1.2530 -1.2355 -1.2347 -0.3095 -0.3071 -0.2552 -0.2527 0.2338 0.2344 2.1523 2.1532 2.2488 2.2498 3.0484 3.0489 4.6701 4.6710 4.7101 4.7104 6.3573 6.3576 k = 0.5000-0.0389 1.1054 ( 9340 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0472 -9.0472 -8.6102 -8.6102 -8.6025 -8.6025 -2.1331 -2.1330 -1.2547 -1.2539 -1.2373 -1.2365 -0.3056 -0.3033 -0.2544 -0.2521 0.2376 0.2383 2.1467 2.1476 2.2366 2.2376 3.0563 3.0568 4.6680 4.6689 4.7049 4.7052 6.3573 6.3575 k = 0.5000-0.0591 1.1106 ( 9340 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0459 -9.0459 -8.6106 -8.6106 -8.6038 -8.6038 -2.1307 -2.1306 -1.2556 -1.2549 -1.2390 -1.2383 -0.3017 -0.2997 -0.2535 -0.2514 0.2415 0.2422 2.1411 2.1419 2.2247 2.2256 3.0641 3.0646 4.6659 4.6667 4.6998 4.7001 6.3572 6.3575 k = 0.5000-0.0793 1.1158 ( 9346 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0446 -9.0446 -8.6110 -8.6110 -8.6051 -8.6051 -2.1284 -2.1283 -1.2566 -1.2560 -1.2407 -1.2401 -0.2981 -0.2963 -0.2525 -0.2507 0.2455 0.2461 2.1354 2.1361 2.2132 2.2140 3.0716 3.0721 4.6637 4.6644 4.6948 4.6951 6.3571 6.3574 k = 0.5000-0.0994 1.1210 ( 9348 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0434 -9.0434 -8.6114 -8.6114 -8.6064 -8.6064 -2.1261 -2.1260 -1.2576 -1.2570 -1.2424 -1.2419 -0.2947 -0.2931 -0.2514 -0.2498 0.2493 0.2499 2.1298 2.1304 2.2024 2.2030 3.0789 3.0794 4.6614 4.6620 4.6900 4.6903 6.3570 6.3573 k = 0.5000-0.1196 1.1262 ( 9348 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0422 -9.0422 -8.6118 -8.6117 -8.6076 -8.6075 -2.1239 -2.1238 -1.2585 -1.2581 -1.2440 -1.2435 -0.2915 -0.2903 -0.2502 -0.2489 0.2531 0.2537 2.1243 2.1248 2.1922 2.1928 3.0858 3.0862 4.6591 4.6596 4.6855 4.6859 6.3569 6.3572 k = 0.5000-0.1398 1.1314 ( 9358 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0411 -9.0411 -8.6121 -8.6121 -8.6087 -8.6087 -2.1218 -2.1218 -1.2595 -1.2591 -1.2454 -1.2451 -0.2887 -0.2878 -0.2489 -0.2479 0.2568 0.2573 2.1189 2.1193 2.1831 2.1835 3.0922 3.0926 4.6568 4.6572 4.6815 4.6819 6.3569 6.3571 k = 0.5000-0.1600 1.1366 ( 9352 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0401 -9.0400 -8.6124 -8.6124 -8.6097 -8.6097 -2.1199 -2.1199 -1.2604 -1.2601 -1.2468 -1.2465 -0.2863 -0.2856 -0.2476 -0.2469 0.2602 0.2607 2.1137 2.1140 2.1749 2.1752 3.0981 3.0984 4.6546 4.6548 4.6778 4.6782 6.3568 6.3570 k = 0.5000-0.1802 1.1418 ( 9358 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0391 -9.0391 -8.6127 -8.6126 -8.6106 -8.6106 -2.1182 -2.1182 -1.2613 -1.2611 -1.2479 -1.2478 -0.2842 -0.2837 -0.2463 -0.2458 0.2634 0.2638 2.1088 2.1090 2.1678 2.1680 3.1033 3.1036 4.6524 4.6526 4.6747 4.6751 6.3567 6.3569 k = 0.5000-0.2004 1.1470 ( 9364 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0383 -9.0383 -8.6129 -8.6129 -8.6114 -8.6114 -2.1167 -2.1167 -1.2621 -1.2620 -1.2489 -1.2488 -0.2825 -0.2822 -0.2451 -0.2448 0.2661 0.2665 2.1042 2.1044 2.1619 2.1620 3.1079 3.1082 4.6504 4.6505 4.6720 4.6724 6.3566 6.3568 k = 0.5000-0.2206 1.1521 ( 9370 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0377 -9.0376 -8.6131 -8.6131 -8.6121 -8.6121 -2.1154 -2.1154 -1.2628 -1.2627 -1.2498 -1.2497 -0.2812 -0.2810 -0.2441 -0.2439 0.2685 0.2688 2.1003 2.1004 2.1571 2.1572 3.1117 3.1119 4.6486 4.6487 4.6699 4.6702 6.3566 6.3567 k = 0.5000-0.2408 1.1573 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0371 -9.0371 -8.6132 -8.6132 -8.6126 -8.6126 -2.1144 -2.1144 -1.2634 -1.2633 -1.2504 -1.2504 -0.2801 -0.2801 -0.2432 -0.2431 0.2704 0.2707 2.0970 2.0971 2.1534 2.1535 3.1147 3.1149 4.6472 4.6472 4.6683 4.6685 6.3565 6.3566 k = 0.5000-0.2610 1.1625 ( 9382 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0367 -9.0367 -8.6134 -8.6134 -8.6130 -8.6130 -2.1137 -2.1137 -1.2638 -1.2638 -1.2509 -1.2509 -0.2794 -0.2794 -0.2425 -0.2425 0.2719 0.2720 2.0946 2.0946 2.1508 2.1508 3.1169 3.1170 4.6461 4.6461 4.6671 4.6673 6.3565 6.3566 k = 0.5000-0.2812 1.1677 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0365 -9.0365 -8.6135 -8.6135 -8.6132 -8.6132 -2.1132 -2.1132 -1.2641 -1.2641 -1.2512 -1.2512 -0.2790 -0.2790 -0.2421 -0.2421 0.2727 0.2728 2.0931 2.0931 2.1493 2.1493 3.1183 3.1183 4.6454 4.6454 4.6665 4.6666 6.3565 6.3565 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3025 -53.3025 -30.2460 -30.2460 -29.6384 -29.6384 -29.4597 -29.4597 -9.0364 -9.0364 -8.6135 -8.6135 -8.6132 -8.6132 -2.1131 -2.1131 -1.2642 -1.2642 -1.2513 -1.2513 -0.2789 -0.2789 -0.2420 -0.2420 0.2731 0.2731 2.0926 2.0926 2.1488 2.1488 3.1187 3.1187 4.6451 4.6451 4.6663 4.6663 6.3565 6.3565 Writing output data file TiS3.save init_run : 0.87s CPU 0.56s WALL ( 1 calls) electrons : 558.96s CPU 399.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.26s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 558.95s CPU 399.56s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.26s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.35s WALL ( 322 calls) cegterg : 498.20s CPU 359.15s WALL ( 488 calls) Called by sum_band: Called by *egterg: h_psi : 447.27s CPU 294.55s WALL ( 7314 calls) s_psi : 5.82s CPU 4.67s WALL ( 7314 calls) g_psi : 0.28s CPU 0.28s WALL ( 6504 calls) cdiaghg : 69.22s CPU 62.77s WALL ( 6826 calls) cegterg:over : 9.94s CPU 9.09s WALL ( 6504 calls) cegterg:upda : 6.88s CPU 6.30s WALL ( 6504 calls) cegterg:last : 3.72s CPU 3.80s WALL ( 1698 calls) cdiaghg:chol : 3.28s CPU 2.91s WALL ( 6826 calls) cdiaghg:inve : 0.86s CPU 0.90s WALL ( 6826 calls) cdiaghg:para : 3.59s CPU 3.45s WALL ( 13652 calls) Called by h_psi: h_psi:vloc : 429.69s CPU 280.45s WALL ( 7314 calls) h_psi:vnl : 17.31s CPU 13.87s WALL ( 7314 calls) add_vuspsi : 9.36s CPU 7.30s WALL ( 7314 calls) General routines calbec : 7.90s CPU 6.54s WALL ( 7314 calls) fft : 0.09s CPU 0.04s WALL ( 15 calls) fftw : 414.14s CPU 268.45s WALL ( 768748 calls) davcio : 0.42s CPU 0.75s WALL ( 644 calls) Parallel routines fft_scatter : 173.54s CPU 139.64s WALL ( 768763 calls) PWSCF : 9m48.38s CPU 9m50.91s WALL This run was terminated on: 17:17:17 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=