Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:16:57 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 = 772.0130 (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)= 12.699203 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.466985 celldm(5)= -0.466985 celldm(6)= -0.466985 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.466985 0.884265 0.000000 ) a(3) = ( -0.466985 -0.774723 0.426297 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.528105 2.055186 ) b(2) = ( 0.000000 1.130883 2.055186 ) b(3) = ( 0.000000 0.000000 2.345780 ) 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 0.0045406), wk = 0.0031056 k( 3) = ( 0.0213022 -0.0353401 0.0090811), wk = 0.0031056 k( 4) = ( 0.0319533 -0.0530101 0.0136216), wk = 0.0031056 k( 5) = ( 0.0426044 -0.0706802 0.0181621), wk = 0.0031056 k( 6) = ( 0.0532555 -0.0883502 0.0227027), wk = 0.0031056 k( 7) = ( 0.0639066 -0.1060202 0.0272432), wk = 0.0031056 k( 8) = ( 0.0745577 -0.1236903 0.0317837), wk = 0.0031056 k( 9) = ( 0.0852088 -0.1413603 0.0363243), wk = 0.0031056 k( 10) = ( 0.0958599 -0.1590304 0.0408648), wk = 0.0031056 k( 11) = ( 0.1065110 -0.1767004 0.0454053), wk = 0.0031056 k( 12) = ( 0.1171621 -0.1943704 0.0499459), wk = 0.0031056 k( 13) = ( 0.1278131 -0.2120405 0.0544864), wk = 0.0031056 k( 14) = ( 0.1384643 -0.2297105 0.0590270), wk = 0.0031056 k( 15) = ( 0.1491153 -0.2473806 0.0635675), wk = 0.0031056 k( 16) = ( 0.1597664 -0.2650506 0.0681080), wk = 0.0031056 k( 17) = ( 0.1704175 -0.2827206 0.0726486), wk = 0.0031056 k( 18) = ( 0.1810686 -0.3003907 0.0771891), wk = 0.0031056 k( 19) = ( 0.1917197 -0.3180607 0.0817296), wk = 0.0031056 k( 20) = ( 0.2023708 -0.3357308 0.0862701), wk = 0.0031056 k( 21) = ( 0.2130219 -0.3534008 0.0908107), wk = 0.0031056 k( 22) = ( 0.2236730 -0.3710708 0.0953512), wk = 0.0031056 k( 23) = ( 0.2343241 -0.3887409 0.0998917), wk = 0.0031056 k( 24) = ( 0.2449752 -0.4064109 0.1044323), wk = 0.0031056 k( 25) = ( 0.2556263 -0.4240810 0.1089728), wk = 0.0031056 k( 26) = ( 0.2662774 -0.4417510 0.1135134), wk = 0.0031056 k( 27) = ( 0.2769285 -0.4594210 0.1180539), wk = 0.0031056 k( 28) = ( 0.2875796 -0.4770911 0.1225944), wk = 0.0031056 k( 29) = ( 0.2982307 -0.4947611 0.1271350), wk = 0.0031056 k( 30) = ( 0.3088818 -0.5124312 0.1316755), wk = 0.0031056 k( 31) = ( 0.3195329 -0.5301012 0.1362160), wk = 0.0031056 k( 32) = ( 0.3301840 -0.5477712 0.1407566), wk = 0.0031056 k( 33) = ( 0.3408351 -0.5654413 0.1452971), wk = 0.0031056 k( 34) = ( 0.3408351 -0.5654413 0.1452971), wk = 0.0031056 k( 35) = ( 0.3439560 -0.5602638 0.1654460), wk = 0.0031056 k( 36) = ( 0.3470768 -0.5550863 0.1855948), wk = 0.0031056 k( 37) = ( 0.3501977 -0.5499088 0.2057437), wk = 0.0031056 k( 38) = ( 0.3533186 -0.5447313 0.2258926), wk = 0.0031056 k( 39) = ( 0.3564395 -0.5395537 0.2460415), wk = 0.0031056 k( 40) = ( 0.3595604 -0.5343762 0.2661904), wk = 0.0031056 k( 41) = ( 0.3626812 -0.5291987 0.2863393), wk = 0.0031056 k( 42) = ( 0.3658021 -0.5240212 0.3064882), wk = 0.0031056 k( 43) = ( 0.3689230 -0.5188437 0.3266371), wk = 0.0031056 k( 44) = ( 0.3720439 -0.5136662 0.3467859), wk = 0.0031056 k( 45) = ( 0.3751648 -0.5084887 0.3669348), wk = 0.0031056 k( 46) = ( 0.3782856 -0.5033112 0.3870837), wk = 0.0031056 k( 47) = ( 0.3814065 -0.4981337 0.4072326), wk = 0.0031056 k( 48) = ( 0.3845274 -0.4929562 0.4273814), wk = 0.0031056 k( 49) = ( 0.3876483 -0.4877787 0.4475304), wk = 0.0031056 k( 50) = ( 0.3907692 -0.4826012 0.4676793), wk = 0.0031056 k( 51) = ( 0.3938900 -0.4774237 0.4878281), wk = 0.0031056 k( 52) = ( 0.3970109 -0.4722462 0.5079770), wk = 0.0031056 k( 53) = ( 0.4001318 -0.4670687 0.5281259), wk = 0.0031056 k( 54) = ( 0.4032527 -0.4618912 0.5482748), wk = 0.0031056 k( 55) = ( 0.4063736 -0.4567137 0.5684237), wk = 0.0031056 k( 56) = ( 0.4094945 -0.4515362 0.5885725), wk = 0.0031056 k( 57) = ( 0.4126153 -0.4463587 0.6087214), wk = 0.0031056 k( 58) = ( 0.4157362 -0.4411812 0.6288703), wk = 0.0031056 k( 59) = ( 0.4188571 -0.4360037 0.6490192), wk = 0.0031056 k( 60) = ( 0.4219780 -0.4308262 0.6691681), wk = 0.0031056 k( 61) = ( 0.4250989 -0.4256487 0.6893170), wk = 0.0031056 k( 62) = ( 0.4282197 -0.4204712 0.7094659), wk = 0.0031056 k( 63) = ( 0.4313406 -0.4152937 0.7296147), wk = 0.0031056 k( 64) = ( 0.4344615 -0.4101162 0.7497636), wk = 0.0031056 k( 65) = ( 0.4375824 -0.4049386 0.7699125), wk = 0.0031056 k( 66) = ( 0.4407033 -0.3997611 0.7900614), wk = 0.0031056 k( 67) = ( 0.4438241 -0.3945836 0.8102103), wk = 0.0031056 k( 68) = ( 0.4469450 -0.3894061 0.8303591), wk = 0.0031056 k( 69) = ( 0.4500659 -0.3842286 0.8505080), wk = 0.0031056 k( 70) = ( 0.4531868 -0.3790511 0.8706570), wk = 0.0031056 k( 71) = ( 0.4563077 -0.3738736 0.8908058), wk = 0.0031056 k( 72) = ( 0.4594285 -0.3686961 0.9109547), wk = 0.0031056 k( 73) = ( 0.4625494 -0.3635186 0.9311036), wk = 0.0031056 k( 74) = ( 0.4656703 -0.3583411 0.9512525), wk = 0.0031056 k( 75) = ( 0.4687912 -0.3531636 0.9714013), wk = 0.0031056 k( 76) = ( 0.4719121 -0.3479861 0.9915502), wk = 0.0031056 k( 77) = ( 0.4750330 -0.3428086 1.0116991), wk = 0.0031056 k( 78) = ( 0.4781538 -0.3376311 1.0318480), wk = 0.0031056 k( 79) = ( 0.4812747 -0.3324536 1.0519969), wk = 0.0031056 k( 80) = ( 0.4843956 -0.3272761 1.0721458), wk = 0.0031056 k( 81) = ( 0.4875165 -0.3220986 1.0922947), wk = 0.0031056 k( 82) = ( 0.4906374 -0.3169211 1.1124436), wk = 0.0031056 k( 83) = ( 0.4937582 -0.3117436 1.1325924), wk = 0.0031056 k( 84) = ( 0.4968791 -0.3065661 1.1527413), wk = 0.0031056 k( 85) = ( 0.5000000 -0.3013886 1.1728902), wk = 0.0031056 k( 86) = ( 0.5000000 -0.3013886 1.1728902), wk = 0.0031056 k( 87) = ( 0.4900522 -0.2825518 1.1728902), wk = 0.0031056 k( 88) = ( 0.4801044 -0.2637150 1.1728902), wk = 0.0031056 k( 89) = ( 0.4701566 -0.2448782 1.1728902), wk = 0.0031056 k( 90) = ( 0.4602088 -0.2260414 1.1728902), wk = 0.0031056 k( 91) = ( 0.4502610 -0.2072046 1.1728902), wk = 0.0031056 k( 92) = ( 0.4403131 -0.1883679 1.1728902), wk = 0.0031056 k( 93) = ( 0.4303653 -0.1695311 1.1728902), wk = 0.0031056 k( 94) = ( 0.4204175 -0.1506943 1.1728902), wk = 0.0031056 k( 95) = ( 0.4104697 -0.1318575 1.1728902), wk = 0.0031056 k( 96) = ( 0.4005219 -0.1130207 1.1728902), wk = 0.0031056 k( 97) = ( 0.3905741 -0.0941839 1.1728902), wk = 0.0031056 k( 98) = ( 0.3806263 -0.0753471 1.1728902), wk = 0.0031056 k( 99) = ( 0.3706785 -0.0565103 1.1728902), wk = 0.0031056 k( 100) = ( 0.3607307 -0.0376736 1.1728902), wk = 0.0031056 k( 101) = ( 0.3507829 -0.0188368 1.1728902), wk = 0.0031056 k( 102) = ( 0.3408351 -0.0000000 1.1728902), wk = 0.0031056 k( 103) = ( 0.3308873 0.0188368 1.1728902), wk = 0.0031056 k( 104) = ( 0.3209395 0.0376736 1.1728902), wk = 0.0031056 k( 105) = ( 0.3109917 0.0565104 1.1728902), wk = 0.0031056 k( 106) = ( 0.3010438 0.0753471 1.1728902), wk = 0.0031056 k( 107) = ( 0.2910960 0.0941839 1.1728902), wk = 0.0031056 k( 108) = ( 0.2811482 0.1130207 1.1728902), wk = 0.0031056 k( 109) = ( 0.2712004 0.1318575 1.1728902), wk = 0.0031056 k( 110) = ( 0.2612526 0.1506943 1.1728902), wk = 0.0031056 k( 111) = ( 0.2513048 0.1695311 1.1728902), wk = 0.0031056 k( 112) = ( 0.2413570 0.1883679 1.1728902), wk = 0.0031056 k( 113) = ( 0.2314092 0.2072046 1.1728902), wk = 0.0031056 k( 114) = ( 0.2214614 0.2260414 1.1728902), wk = 0.0031056 k( 115) = ( 0.2115136 0.2448782 1.1728902), wk = 0.0031056 k( 116) = ( 0.2015658 0.2637150 1.1728902), wk = 0.0031056 k( 117) = ( 0.1916180 0.2825518 1.1728902), wk = 0.0031056 k( 118) = ( 0.1816701 0.3013886 1.1728902), wk = 0.0031056 k( 119) = ( 0.1816701 0.3013886 1.1728902), wk = 0.0031056 k( 120) = ( 0.1785379 0.2961922 1.1526680), wk = 0.0031056 k( 121) = ( 0.1754056 0.2909959 1.1324457), wk = 0.0031056 k( 122) = ( 0.1722734 0.2857995 1.1122234), wk = 0.0031056 k( 123) = ( 0.1691412 0.2806032 1.0920012), wk = 0.0031056 k( 124) = ( 0.1660089 0.2754068 1.0717789), wk = 0.0031056 k( 125) = ( 0.1628767 0.2702104 1.0515567), wk = 0.0031056 k( 126) = ( 0.1597444 0.2650141 1.0313345), wk = 0.0031056 k( 127) = ( 0.1566122 0.2598177 1.0111122), wk = 0.0031056 k( 128) = ( 0.1534800 0.2546214 0.9908900), wk = 0.0031056 k( 129) = ( 0.1503477 0.2494250 0.9706677), wk = 0.0031056 k( 130) = ( 0.1472155 0.2442287 0.9504455), wk = 0.0031056 k( 131) = ( 0.1440832 0.2390323 0.9302233), wk = 0.0031056 k( 132) = ( 0.1409510 0.2338360 0.9100010), wk = 0.0031056 k( 133) = ( 0.1378187 0.2286396 0.8897788), wk = 0.0031056 k( 134) = ( 0.1346865 0.2234432 0.8695565), wk = 0.0031056 k( 135) = ( 0.1315542 0.2182469 0.8493343), wk = 0.0031056 k( 136) = ( 0.1284220 0.2130505 0.8291120), wk = 0.0031056 k( 137) = ( 0.1252898 0.2078542 0.8088898), wk = 0.0031056 k( 138) = ( 0.1221575 0.2026578 0.7886675), wk = 0.0031056 k( 139) = ( 0.1190253 0.1974615 0.7684453), wk = 0.0031056 k( 140) = ( 0.1158930 0.1922651 0.7482230), wk = 0.0031056 k( 141) = ( 0.1127608 0.1870688 0.7280008), wk = 0.0031056 k( 142) = ( 0.1096285 0.1818724 0.7077785), wk = 0.0031056 k( 143) = ( 0.1064963 0.1766761 0.6875563), wk = 0.0031056 k( 144) = ( 0.1033640 0.1714797 0.6673341), wk = 0.0031056 k( 145) = ( 0.1002318 0.1662833 0.6471118), wk = 0.0031056 k( 146) = ( 0.0970996 0.1610870 0.6268896), wk = 0.0031056 k( 147) = ( 0.0939673 0.1558906 0.6066673), wk = 0.0031056 k( 148) = ( 0.0908351 0.1506943 0.5864451), wk = 0.0031056 k( 149) = ( 0.0877028 0.1454979 0.5662229), wk = 0.0031056 k( 150) = ( 0.0845706 0.1403016 0.5460006), wk = 0.0031056 k( 151) = ( 0.0814383 0.1351052 0.5257784), wk = 0.0031056 k( 152) = ( 0.0783061 0.1299089 0.5055561), wk = 0.0031056 k( 153) = ( 0.0751739 0.1247125 0.4853339), wk = 0.0031056 k( 154) = ( 0.0720416 0.1195162 0.4651116), wk = 0.0031056 k( 155) = ( 0.0689094 0.1143198 0.4448894), wk = 0.0031056 k( 156) = ( 0.0657771 0.1091234 0.4246671), wk = 0.0031056 k( 157) = ( 0.0626449 0.1039271 0.4044449), wk = 0.0031056 k( 158) = ( 0.0595126 0.0987307 0.3842226), wk = 0.0031056 k( 159) = ( 0.0563804 0.0935344 0.3640004), wk = 0.0031056 k( 160) = ( 0.0532482 0.0883380 0.3437782), wk = 0.0031056 k( 161) = ( 0.0501159 0.0831417 0.3235559), wk = 0.0031056 k( 162) = ( 0.0469837 0.0779453 0.3033337), wk = 0.0031056 k( 163) = ( 0.0438514 0.0727490 0.2831114), wk = 0.0031056 k( 164) = ( 0.0407192 0.0675526 0.2628892), wk = 0.0031056 k( 165) = ( 0.0375869 0.0623563 0.2426670), wk = 0.0031056 k( 166) = ( 0.0344547 0.0571599 0.2224447), wk = 0.0031056 k( 167) = ( 0.0313224 0.0519635 0.2022225), wk = 0.0031056 k( 168) = ( 0.0281902 0.0467672 0.1820002), wk = 0.0031056 k( 169) = ( 0.0250579 0.0415708 0.1617780), wk = 0.0031056 k( 170) = ( 0.0219257 0.0363745 0.1415557), wk = 0.0031056 k( 171) = ( 0.0187935 0.0311781 0.1213334), wk = 0.0031056 k( 172) = ( 0.0156612 0.0259818 0.1011112), wk = 0.0031056 k( 173) = ( 0.0125290 0.0207854 0.0808890), wk = 0.0031056 k( 174) = ( 0.0093967 0.0155891 0.0606667), wk = 0.0031056 k( 175) = ( 0.0062645 0.0103927 0.0404445), wk = 0.0031056 k( 176) = ( 0.0031322 0.0051963 0.0202222), 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 -0.0215278 -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 -0.0538194 -0.0000000), wk = 0.0031056 k( 184) = ( 0.1071429 -0.0645833 -0.0000000), wk = 0.0031056 k( 185) = ( 0.1250000 -0.0753471 -0.0000000), wk = 0.0031056 k( 186) = ( 0.1428571 -0.0861110 -0.0000000), wk = 0.0031056 k( 187) = ( 0.1607143 -0.0968749 -0.0000000), wk = 0.0031056 k( 188) = ( 0.1785714 -0.1076388 -0.0000000), wk = 0.0031056 k( 189) = ( 0.1964286 -0.1184027 -0.0000000), wk = 0.0031056 k( 190) = ( 0.2142857 -0.1291665 -0.0000000), wk = 0.0031056 k( 191) = ( 0.2321429 -0.1399304 -0.0000000), wk = 0.0031056 k( 192) = ( 0.2500000 -0.1506943 -0.0000000), wk = 0.0031056 k( 193) = ( 0.2678571 -0.1614582 -0.0000000), wk = 0.0031056 k( 194) = ( 0.2857143 -0.1722220 -0.0000000), wk = 0.0031056 k( 195) = ( 0.3035714 -0.1829859 -0.0000000), wk = 0.0031056 k( 196) = ( 0.3214286 -0.1937498 -0.0000000), wk = 0.0031056 k( 197) = ( 0.3392857 -0.2045137 -0.0000000), wk = 0.0031056 k( 198) = ( 0.3571429 -0.2152776 -0.0000000), wk = 0.0031056 k( 199) = ( 0.3750000 -0.2260414 -0.0000000), wk = 0.0031056 k( 200) = ( 0.3928571 -0.2368053 -0.0000000), wk = 0.0031056 k( 201) = ( 0.4107143 -0.2475692 -0.0000000), wk = 0.0031056 k( 202) = ( 0.4285714 -0.2583331 -0.0000000), wk = 0.0031056 k( 203) = ( 0.4464286 -0.2690969 -0.0000000), wk = 0.0031056 k( 204) = ( 0.4642857 -0.2798608 -0.0000000), wk = 0.0031056 k( 205) = ( 0.4821429 -0.2906247 -0.0000000), wk = 0.0031056 k( 206) = ( 0.5000000 -0.3013886 -0.0000000), wk = 0.0031056 k( 207) = ( 0.5000000 -0.3013886 -0.0000000), wk = 0.0031056 k( 208) = ( 0.5099478 -0.2848853 -0.0090811), wk = 0.0031056 k( 209) = ( 0.5198956 -0.2683820 -0.0181621), wk = 0.0031056 k( 210) = ( 0.5298434 -0.2518787 -0.0272432), wk = 0.0031056 k( 211) = ( 0.5397912 -0.2353754 -0.0363243), wk = 0.0031056 k( 212) = ( 0.5497390 -0.2188721 -0.0454053), wk = 0.0031056 k( 213) = ( 0.5596868 -0.2023688 -0.0544864), wk = 0.0031056 k( 214) = ( 0.5696347 -0.1858655 -0.0635675), wk = 0.0031056 k( 215) = ( 0.5795825 -0.1693622 -0.0726486), wk = 0.0031056 k( 216) = ( 0.5895303 -0.1528589 -0.0817296), wk = 0.0031056 k( 217) = ( 0.5994781 -0.1363556 -0.0908107), wk = 0.0031056 k( 218) = ( 0.6094259 -0.1198523 -0.0998917), wk = 0.0031056 k( 219) = ( 0.6193737 -0.1033490 -0.1089728), wk = 0.0031056 k( 220) = ( 0.6293215 -0.0868458 -0.1180539), wk = 0.0031056 k( 221) = ( 0.6392693 -0.0703425 -0.1271350), wk = 0.0031056 k( 222) = ( 0.6492171 -0.0538392 -0.1362160), wk = 0.0031056 k( 223) = ( 0.6591649 -0.0373359 -0.1452971), wk = 0.0031056 k( 224) = ( 0.6591649 -0.0373359 -0.1452971), wk = 0.0031056 k( 225) = ( 0.6622858 -0.0321584 -0.1251482), wk = 0.0031056 k( 226) = ( 0.6654067 -0.0269809 -0.1049993), wk = 0.0031056 k( 227) = ( 0.6685276 -0.0218034 -0.0848505), wk = 0.0031056 k( 228) = ( 0.6716484 -0.0166259 -0.0647016), wk = 0.0031056 k( 229) = ( 0.6747693 -0.0114484 -0.0445527), wk = 0.0031056 k( 230) = ( 0.6778902 -0.0062709 -0.0244038), wk = 0.0031056 k( 231) = ( 0.6810111 -0.0010933 -0.0042549), wk = 0.0031056 k( 232) = ( 0.6841320 0.0040842 0.0158940), wk = 0.0031056 k( 233) = ( 0.6872529 0.0092617 0.0360429), wk = 0.0031056 k( 234) = ( 0.6903737 0.0144392 0.0561918), wk = 0.0031056 k( 235) = ( 0.6934946 0.0196167 0.0763406), wk = 0.0031056 k( 236) = ( 0.6966155 0.0247942 0.0964895), wk = 0.0031056 k( 237) = ( 0.6997364 0.0299717 0.1166384), wk = 0.0031056 k( 238) = ( 0.7028573 0.0351492 0.1367873), wk = 0.0031056 k( 239) = ( 0.7059781 0.0403267 0.1569361), wk = 0.0031056 k( 240) = ( 0.7090990 0.0455042 0.1770850), wk = 0.0031056 k( 241) = ( 0.7122199 0.0506817 0.1972340), wk = 0.0031056 k( 242) = ( 0.7153408 0.0558592 0.2173828), wk = 0.0031056 k( 243) = ( 0.7184617 0.0610367 0.2375317), wk = 0.0031056 k( 244) = ( 0.7215826 0.0662142 0.2576806), wk = 0.0031056 k( 245) = ( 0.7247034 0.0713917 0.2778295), wk = 0.0031056 k( 246) = ( 0.7278243 0.0765692 0.2979784), wk = 0.0031056 k( 247) = ( 0.7309452 0.0817467 0.3181272), wk = 0.0031056 k( 248) = ( 0.7340661 0.0869242 0.3382761), wk = 0.0031056 k( 249) = ( 0.7371870 0.0921017 0.3584250), wk = 0.0031056 k( 250) = ( 0.7403078 0.0972792 0.3785739), wk = 0.0031056 k( 251) = ( 0.7434287 0.1024567 0.3987227), wk = 0.0031056 k( 252) = ( 0.7465496 0.1076342 0.4188717), wk = 0.0031056 k( 253) = ( 0.7496705 0.1128117 0.4390206), wk = 0.0031056 k( 254) = ( 0.7527914 0.1179892 0.4591694), wk = 0.0031056 k( 255) = ( 0.7559122 0.1231667 0.4793183), wk = 0.0031056 k( 256) = ( 0.7590331 0.1283442 0.4994672), wk = 0.0031056 k( 257) = ( 0.7621540 0.1335217 0.5196161), wk = 0.0031056 k( 258) = ( 0.7652749 0.1386993 0.5397650), wk = 0.0031056 k( 259) = ( 0.7683958 0.1438768 0.5599138), wk = 0.0031056 k( 260) = ( 0.7715166 0.1490543 0.5800627), wk = 0.0031056 k( 261) = ( 0.7746375 0.1542318 0.6002116), wk = 0.0031056 k( 262) = ( 0.7777584 0.1594093 0.6203605), wk = 0.0031056 k( 263) = ( 0.7808793 0.1645868 0.6405094), wk = 0.0031056 k( 264) = ( 0.7840002 0.1697643 0.6606583), wk = 0.0031056 k( 265) = ( 0.7871210 0.1749418 0.6808072), wk = 0.0031056 k( 266) = ( 0.7902419 0.1801193 0.7009560), wk = 0.0031056 k( 267) = ( 0.7933628 0.1852968 0.7211049), wk = 0.0031056 k( 268) = ( 0.7964837 0.1904743 0.7412538), wk = 0.0031056 k( 269) = ( 0.7996046 0.1956518 0.7614027), wk = 0.0031056 k( 270) = ( 0.8027254 0.2008293 0.7815516), wk = 0.0031056 k( 271) = ( 0.8058463 0.2060068 0.8017004), wk = 0.0031056 k( 272) = ( 0.8089672 0.2111843 0.8218494), wk = 0.0031056 k( 273) = ( 0.8120881 0.2163618 0.8419983), wk = 0.0031056 k( 274) = ( 0.8152090 0.2215393 0.8621471), wk = 0.0031056 k( 275) = ( 0.8183299 0.2267168 0.8822960), wk = 0.0031056 k( 276) = ( 0.8183299 0.2267168 0.8822960), wk = 0.0031056 k( 277) = ( 0.7996046 0.2289130 0.8908429), wk = 0.0031056 k( 278) = ( 0.7808793 0.2311093 0.8993898), wk = 0.0031056 k( 279) = ( 0.7621540 0.2333055 0.9079366), wk = 0.0031056 k( 280) = ( 0.7434287 0.2355017 0.9164835), wk = 0.0031056 k( 281) = ( 0.7247034 0.2376980 0.9250304), wk = 0.0031056 k( 282) = ( 0.7059781 0.2398942 0.9335773), wk = 0.0031056 k( 283) = ( 0.6872529 0.2420904 0.9421242), wk = 0.0031056 k( 284) = ( 0.6685276 0.2442866 0.9506711), wk = 0.0031056 k( 285) = ( 0.6498023 0.2464829 0.9592180), wk = 0.0031056 k( 286) = ( 0.6310770 0.2486791 0.9677649), wk = 0.0031056 k( 287) = ( 0.6123517 0.2508753 0.9763118), wk = 0.0031056 k( 288) = ( 0.5936264 0.2530716 0.9848587), wk = 0.0031056 k( 289) = ( 0.5749011 0.2552678 0.9934055), wk = 0.0031056 k( 290) = ( 0.5561759 0.2574640 1.0019524), wk = 0.0031056 k( 291) = ( 0.5374506 0.2596602 1.0104993), wk = 0.0031056 k( 292) = ( 0.5187253 0.2618565 1.0190462), wk = 0.0031056 k( 293) = ( 0.5000000 0.2640527 1.0275931), wk = 0.0031056 k( 294) = ( 0.5000000 0.2640527 1.0275931), wk = 0.0031056 k( 295) = ( 0.5000000 0.2438584 1.0327823), wk = 0.0031056 k( 296) = ( 0.5000000 0.2236640 1.0379715), wk = 0.0031056 k( 297) = ( 0.5000000 0.2034697 1.0431606), wk = 0.0031056 k( 298) = ( 0.5000000 0.1832754 1.0483498), wk = 0.0031056 k( 299) = ( 0.5000000 0.1630810 1.0535390), wk = 0.0031056 k( 300) = ( 0.5000000 0.1428867 1.0587282), wk = 0.0031056 k( 301) = ( 0.5000000 0.1226924 1.0639174), wk = 0.0031056 k( 302) = ( 0.5000000 0.1024981 1.0691065), wk = 0.0031056 k( 303) = ( 0.5000000 0.0823037 1.0742957), wk = 0.0031056 k( 304) = ( 0.5000000 0.0621094 1.0794849), wk = 0.0031056 k( 305) = ( 0.5000000 0.0419151 1.0846741), wk = 0.0031056 k( 306) = ( 0.5000000 0.0217207 1.0898633), wk = 0.0031056 k( 307) = ( 0.5000000 0.0015264 1.0950525), wk = 0.0031056 k( 308) = ( 0.5000000 -0.0186679 1.1002416), wk = 0.0031056 k( 309) = ( 0.5000000 -0.0388623 1.1054308), wk = 0.0031056 k( 310) = ( 0.5000000 -0.0590566 1.1106200), wk = 0.0031056 k( 311) = ( 0.5000000 -0.0792509 1.1158092), wk = 0.0031056 k( 312) = ( 0.5000000 -0.0994453 1.1209984), wk = 0.0031056 k( 313) = ( 0.5000000 -0.1196396 1.1261875), wk = 0.0031056 k( 314) = ( 0.5000000 -0.1398339 1.1313767), wk = 0.0031056 k( 315) = ( 0.5000000 -0.1600283 1.1365659), wk = 0.0031056 k( 316) = ( 0.5000000 -0.1802226 1.1417551), wk = 0.0031056 k( 317) = ( 0.5000000 -0.2004169 1.1469443), wk = 0.0031056 k( 318) = ( 0.5000000 -0.2206112 1.1521335), wk = 0.0031056 k( 319) = ( 0.5000000 -0.2408056 1.1573226), wk = 0.0031056 k( 320) = ( 0.5000000 -0.2609999 1.1625118), wk = 0.0031056 k( 321) = ( 0.5000000 -0.2811942 1.1677010), wk = 0.0031056 k( 322) = ( 0.5000000 -0.3013886 1.1728902), 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 -0.1029945 0.0532555), wk = 0.0031056 k( 7) = ( 0.0639066 -0.1235934 0.0639066), wk = 0.0031056 k( 8) = ( 0.0745577 -0.1441923 0.0745577), wk = 0.0031056 k( 9) = ( 0.0852088 -0.1647912 0.0852088), wk = 0.0031056 k( 10) = ( 0.0958599 -0.1853901 0.0958599), wk = 0.0031056 k( 11) = ( 0.1065110 -0.2059890 0.1065110), wk = 0.0031056 k( 12) = ( 0.1171621 -0.2265879 0.1171621), wk = 0.0031056 k( 13) = ( 0.1278131 -0.2471868 0.1278131), wk = 0.0031056 k( 14) = ( 0.1384643 -0.2677857 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) = ( 0.1704175 -0.3295825 0.1704175), wk = 0.0031056 k( 18) = ( 0.1810686 -0.3501814 0.1810686), wk = 0.0031056 k( 19) = ( 0.1917197 -0.3707803 0.1917197), wk = 0.0031056 k( 20) = ( 0.2023708 -0.3913792 0.2023708), wk = 0.0031056 k( 21) = ( 0.2130219 -0.4119781 0.2130219), wk = 0.0031056 k( 22) = ( 0.2236730 -0.4325770 0.2236730), wk = 0.0031056 k( 23) = ( 0.2343241 -0.4531759 0.2343241), wk = 0.0031056 k( 24) = ( 0.2449752 -0.4737748 0.2449752), wk = 0.0031056 k( 25) = ( 0.2556263 -0.4943737 0.2556263), wk = 0.0031056 k( 26) = ( 0.2662774 -0.5149726 0.2662774), wk = 0.0031056 k( 27) = ( 0.2769285 -0.5355715 0.2769285), wk = 0.0031056 k( 28) = ( 0.2875796 -0.5561704 0.2875796), wk = 0.0031056 k( 29) = ( 0.2982307 -0.5767693 0.2982307), wk = 0.0031056 k( 30) = ( 0.3088818 -0.5973682 0.3088818), wk = 0.0031056 k( 31) = ( 0.3195329 -0.6179671 0.3195329), wk = 0.0031056 k( 32) = ( 0.3301840 -0.6385660 0.3301840), wk = 0.0031056 k( 33) = ( 0.3408351 -0.6591649 0.3408351), wk = 0.0031056 k( 34) = ( 0.3408351 -0.6591649 0.3408351), wk = 0.0031056 k( 35) = ( 0.3439560 -0.6560440 0.3439560), wk = 0.0031056 k( 36) = ( 0.3470768 -0.6529232 0.3470768), wk = 0.0031056 k( 37) = ( 0.3501977 -0.6498023 0.3501977), wk = 0.0031056 k( 38) = ( 0.3533186 -0.6466814 0.3533186), wk = 0.0031056 k( 39) = ( 0.3564395 -0.6435605 0.3564395), wk = 0.0031056 k( 40) = ( 0.3595604 -0.6404396 0.3595604), wk = 0.0031056 k( 41) = ( 0.3626812 -0.6373188 0.3626812), wk = 0.0031056 k( 42) = ( 0.3658021 -0.6341979 0.3658021), wk = 0.0031056 k( 43) = ( 0.3689230 -0.6310770 0.3689230), wk = 0.0031056 k( 44) = ( 0.3720439 -0.6279561 0.3720439), wk = 0.0031056 k( 45) = ( 0.3751648 -0.6248352 0.3751648), wk = 0.0031056 k( 46) = ( 0.3782856 -0.6217144 0.3782856), wk = 0.0031056 k( 47) = ( 0.3814065 -0.6185935 0.3814065), wk = 0.0031056 k( 48) = ( 0.3845274 -0.6154726 0.3845274), wk = 0.0031056 k( 49) = ( 0.3876483 -0.6123517 0.3876483), wk = 0.0031056 k( 50) = ( 0.3907692 -0.6092308 0.3907692), wk = 0.0031056 k( 51) = ( 0.3938900 -0.6061100 0.3938900), wk = 0.0031056 k( 52) = ( 0.3970109 -0.6029891 0.3970109), wk = 0.0031056 k( 53) = ( 0.4001318 -0.5998682 0.4001318), wk = 0.0031056 k( 54) = ( 0.4032527 -0.5967473 0.4032527), wk = 0.0031056 k( 55) = ( 0.4063736 -0.5936264 0.4063736), wk = 0.0031056 k( 56) = ( 0.4094945 -0.5905056 0.4094945), wk = 0.0031056 k( 57) = ( 0.4126153 -0.5873847 0.4126153), wk = 0.0031056 k( 58) = ( 0.4157362 -0.5842638 0.4157362), wk = 0.0031056 k( 59) = ( 0.4188571 -0.5811429 0.4188571), wk = 0.0031056 k( 60) = ( 0.4219780 -0.5780220 0.4219780), wk = 0.0031056 k( 61) = ( 0.4250989 -0.5749011 0.4250989), wk = 0.0031056 k( 62) = ( 0.4282197 -0.5717803 0.4282197), wk = 0.0031056 k( 63) = ( 0.4313406 -0.5686594 0.4313406), wk = 0.0031056 k( 64) = ( 0.4344615 -0.5655385 0.4344615), wk = 0.0031056 k( 65) = ( 0.4375824 -0.5624176 0.4375824), wk = 0.0031056 k( 66) = ( 0.4407033 -0.5592967 0.4407033), 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) = ( 0.4500659 -0.5499341 0.4500659), wk = 0.0031056 k( 70) = ( 0.4531868 -0.5468132 0.4531868), wk = 0.0031056 k( 71) = ( 0.4563077 -0.5436923 0.4563077), wk = 0.0031056 k( 72) = ( 0.4594285 -0.5405714 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) = ( 0.4687912 -0.5312088 0.4687912), wk = 0.0031056 k( 76) = ( 0.4719121 -0.5280879 0.4719121), wk = 0.0031056 k( 77) = ( 0.4750330 -0.5249670 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 -0.5093626 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) = ( 0.4701566 -0.4360934 0.4701566), wk = 0.0031056 k( 90) = ( 0.4602088 -0.4147912 0.4602088), wk = 0.0031056 k( 91) = ( 0.4502610 -0.3934890 0.4502610), 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) = ( 0.4204175 -0.3295825 0.4204175), wk = 0.0031056 k( 95) = ( 0.4104697 -0.3082803 0.4104697), wk = 0.0031056 k( 96) = ( 0.4005219 -0.2869781 0.4005219), wk = 0.0031056 k( 97) = ( 0.3905741 -0.2656759 0.3905741), wk = 0.0031056 k( 98) = ( 0.3806263 -0.2443737 0.3806263), wk = 0.0031056 k( 99) = ( 0.3706785 -0.2230715 0.3706785), wk = 0.0031056 k( 100) = ( 0.3607307 -0.2017693 0.3607307), wk = 0.0031056 k( 101) = ( 0.3507829 -0.1804671 0.3507829), wk = 0.0031056 k( 102) = ( 0.3408351 -0.1591649 0.3408351), wk = 0.0031056 k( 103) = ( 0.3308873 -0.1378627 0.3308873), wk = 0.0031056 k( 104) = ( 0.3209395 -0.1165605 0.3209394), wk = 0.0031056 k( 105) = ( 0.3109917 -0.0952583 0.3109916), wk = 0.0031056 k( 106) = ( 0.3010438 -0.0739562 0.3010438), wk = 0.0031056 k( 107) = ( 0.2910960 -0.0526540 0.2910960), wk = 0.0031056 k( 108) = ( 0.2811482 -0.0313518 0.2811482), wk = 0.0031056 k( 109) = ( 0.2712004 -0.0100496 0.2712004), wk = 0.0031056 k( 110) = ( 0.2612526 0.0112526 0.2612526), wk = 0.0031056 k( 111) = ( 0.2513048 0.0325548 0.2513048), wk = 0.0031056 k( 112) = ( 0.2413570 0.0538570 0.2413570), wk = 0.0031056 k( 113) = ( 0.2314092 0.0751592 0.2314092), wk = 0.0031056 k( 114) = ( 0.2214614 0.0964614 0.2214614), wk = 0.0031056 k( 115) = ( 0.2115136 0.1177636 0.2115136), wk = 0.0031056 k( 116) = ( 0.2015658 0.1390658 0.2015658), wk = 0.0031056 k( 117) = ( 0.1916180 0.1603679 0.1916179), wk = 0.0031056 k( 118) = ( 0.1816701 0.1816701 0.1816701), wk = 0.0031056 k( 119) = ( 0.1816701 0.1816701 0.1816701), wk = 0.0031056 k( 120) = ( 0.1785379 0.1785379 0.1785379), wk = 0.0031056 k( 121) = ( 0.1754056 0.1754056 0.1754056), wk = 0.0031056 k( 122) = ( 0.1722734 0.1722734 0.1722734), wk = 0.0031056 k( 123) = ( 0.1691412 0.1691412 0.1691412), wk = 0.0031056 k( 124) = ( 0.1660089 0.1660089 0.1660089), wk = 0.0031056 k( 125) = ( 0.1628767 0.1628767 0.1628767), wk = 0.0031056 k( 126) = ( 0.1597444 0.1597444 0.1597444), wk = 0.0031056 k( 127) = ( 0.1566122 0.1566122 0.1566122), wk = 0.0031056 k( 128) = ( 0.1534800 0.1534800 0.1534799), wk = 0.0031056 k( 129) = ( 0.1503477 0.1503477 0.1503477), wk = 0.0031056 k( 130) = ( 0.1472155 0.1472155 0.1472155), wk = 0.0031056 k( 131) = ( 0.1440832 0.1440832 0.1440832), wk = 0.0031056 k( 132) = ( 0.1409510 0.1409510 0.1409510), wk = 0.0031056 k( 133) = ( 0.1378187 0.1378187 0.1378187), wk = 0.0031056 k( 134) = ( 0.1346865 0.1346865 0.1346865), wk = 0.0031056 k( 135) = ( 0.1315542 0.1315542 0.1315542), wk = 0.0031056 k( 136) = ( 0.1284220 0.1284220 0.1284220), wk = 0.0031056 k( 137) = ( 0.1252898 0.1252897 0.1252897), wk = 0.0031056 k( 138) = ( 0.1221575 0.1221575 0.1221575), wk = 0.0031056 k( 139) = ( 0.1190253 0.1190253 0.1190253), wk = 0.0031056 k( 140) = ( 0.1158930 0.1158930 0.1158930), wk = 0.0031056 k( 141) = ( 0.1127608 0.1127608 0.1127608), wk = 0.0031056 k( 142) = ( 0.1096285 0.1096285 0.1096285), wk = 0.0031056 k( 143) = ( 0.1064963 0.1064963 0.1064963), wk = 0.0031056 k( 144) = ( 0.1033640 0.1033640 0.1033640), wk = 0.0031056 k( 145) = ( 0.1002318 0.1002318 0.1002318), wk = 0.0031056 k( 146) = ( 0.0970996 0.0970996 0.0970996), wk = 0.0031056 k( 147) = ( 0.0939673 0.0939673 0.0939673), wk = 0.0031056 k( 148) = ( 0.0908351 0.0908351 0.0908351), wk = 0.0031056 k( 149) = ( 0.0877028 0.0877028 0.0877028), wk = 0.0031056 k( 150) = ( 0.0845706 0.0845706 0.0845706), wk = 0.0031056 k( 151) = ( 0.0814383 0.0814383 0.0814383), wk = 0.0031056 k( 152) = ( 0.0783061 0.0783061 0.0783061), wk = 0.0031056 k( 153) = ( 0.0751739 0.0751739 0.0751739), wk = 0.0031056 k( 154) = ( 0.0720416 0.0720416 0.0720416), wk = 0.0031056 k( 155) = ( 0.0689094 0.0689094 0.0689094), wk = 0.0031056 k( 156) = ( 0.0657771 0.0657771 0.0657771), wk = 0.0031056 k( 157) = ( 0.0626449 0.0626449 0.0626449), wk = 0.0031056 k( 158) = ( 0.0595126 0.0595126 0.0595126), wk = 0.0031056 k( 159) = ( 0.0563804 0.0563804 0.0563804), wk = 0.0031056 k( 160) = ( 0.0532482 0.0532482 0.0532481), wk = 0.0031056 k( 161) = ( 0.0501159 0.0501159 0.0501159), wk = 0.0031056 k( 162) = ( 0.0469837 0.0469837 0.0469837), wk = 0.0031056 k( 163) = ( 0.0438514 0.0438514 0.0438514), wk = 0.0031056 k( 164) = ( 0.0407192 0.0407192 0.0407192), wk = 0.0031056 k( 165) = ( 0.0375869 0.0375869 0.0375869), wk = 0.0031056 k( 166) = ( 0.0344547 0.0344547 0.0344547), wk = 0.0031056 k( 167) = ( 0.0313224 0.0313224 0.0313224), wk = 0.0031056 k( 168) = ( 0.0281902 0.0281902 0.0281902), 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) = ( 0.0187935 0.0187935 0.0187935), 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) = ( 0.5298434 -0.4701566 -0.0639066), wk = 0.0031056 k( 211) = ( 0.5397912 -0.4602088 -0.0852088), wk = 0.0031056 k( 212) = ( 0.5497390 -0.4502610 -0.1065110), wk = 0.0031056 k( 213) = ( 0.5596868 -0.4403131 -0.1278132), wk = 0.0031056 k( 214) = ( 0.5696347 -0.4303653 -0.1491153), wk = 0.0031056 k( 215) = ( 0.5795825 -0.4204175 -0.1704175), wk = 0.0031056 k( 216) = ( 0.5895303 -0.4104697 -0.1917197), wk = 0.0031056 k( 217) = ( 0.5994781 -0.4005219 -0.2130219), wk = 0.0031056 k( 218) = ( 0.6094259 -0.3905741 -0.2343241), wk = 0.0031056 k( 219) = ( 0.6193737 -0.3806263 -0.2556263), wk = 0.0031056 k( 220) = ( 0.6293215 -0.3706785 -0.2769285), wk = 0.0031056 k( 221) = ( 0.6392693 -0.3607307 -0.2982307), wk = 0.0031056 k( 222) = ( 0.6492171 -0.3507829 -0.3195329), wk = 0.0031056 k( 223) = ( 0.6591649 -0.3408351 -0.3408351), wk = 0.0031056 k( 224) = ( 0.6591649 -0.3408351 -0.3408351), wk = 0.0031056 k( 225) = ( 0.6622858 -0.3377142 -0.3377142), wk = 0.0031056 k( 226) = ( 0.6654067 -0.3345933 -0.3345933), wk = 0.0031056 k( 227) = ( 0.6685276 -0.3314724 -0.3314724), wk = 0.0031056 k( 228) = ( 0.6716484 -0.3283515 -0.3283516), wk = 0.0031056 k( 229) = ( 0.6747693 -0.3252307 -0.3252307), wk = 0.0031056 k( 230) = ( 0.6778902 -0.3221098 -0.3221098), wk = 0.0031056 k( 231) = ( 0.6810111 -0.3189889 -0.3189889), wk = 0.0031056 k( 232) = ( 0.6841320 -0.3158680 -0.3158680), wk = 0.0031056 k( 233) = ( 0.6872529 -0.3127471 -0.3127471), wk = 0.0031056 k( 234) = ( 0.6903737 -0.3096263 -0.3096263), wk = 0.0031056 k( 235) = ( 0.6934946 -0.3065054 -0.3065054), wk = 0.0031056 k( 236) = ( 0.6966155 -0.3033845 -0.3033845), wk = 0.0031056 k( 237) = ( 0.6997364 -0.3002636 -0.3002636), wk = 0.0031056 k( 238) = ( 0.7028573 -0.2971427 -0.2971427), wk = 0.0031056 k( 239) = ( 0.7059781 -0.2940219 -0.2940219), wk = 0.0031056 k( 240) = ( 0.7090990 -0.2909010 -0.2909010), wk = 0.0031056 k( 241) = ( 0.7122199 -0.2877801 -0.2877801), wk = 0.0031056 k( 242) = ( 0.7153408 -0.2846592 -0.2846592), wk = 0.0031056 k( 243) = ( 0.7184617 -0.2815383 -0.2815383), wk = 0.0031056 k( 244) = ( 0.7215826 -0.2784175 -0.2784175), wk = 0.0031056 k( 245) = ( 0.7247034 -0.2752966 -0.2752966), wk = 0.0031056 k( 246) = ( 0.7278243 -0.2721757 -0.2721757), wk = 0.0031056 k( 247) = ( 0.7309452 -0.2690548 -0.2690548), wk = 0.0031056 k( 248) = ( 0.7340661 -0.2659339 -0.2659339), wk = 0.0031056 k( 249) = ( 0.7371870 -0.2628130 -0.2628131), wk = 0.0031056 k( 250) = ( 0.7403078 -0.2596922 -0.2596922), wk = 0.0031056 k( 251) = ( 0.7434287 -0.2565713 -0.2565713), wk = 0.0031056 k( 252) = ( 0.7465496 -0.2534504 -0.2534504), wk = 0.0031056 k( 253) = ( 0.7496705 -0.2503295 -0.2503295), wk = 0.0031056 k( 254) = ( 0.7527914 -0.2472086 -0.2472086), wk = 0.0031056 k( 255) = ( 0.7559122 -0.2440878 -0.2440878), wk = 0.0031056 k( 256) = ( 0.7590331 -0.2409669 -0.2409669), wk = 0.0031056 k( 257) = ( 0.7621540 -0.2378460 -0.2378460), wk = 0.0031056 k( 258) = ( 0.7652749 -0.2347251 -0.2347251), wk = 0.0031056 k( 259) = ( 0.7683958 -0.2316042 -0.2316042), wk = 0.0031056 k( 260) = ( 0.7715166 -0.2284834 -0.2284834), wk = 0.0031056 k( 261) = ( 0.7746375 -0.2253625 -0.2253625), wk = 0.0031056 k( 262) = ( 0.7777584 -0.2222416 -0.2222416), wk = 0.0031056 k( 263) = ( 0.7808793 -0.2191207 -0.2191207), wk = 0.0031056 k( 264) = ( 0.7840002 -0.2159998 -0.2159998), wk = 0.0031056 k( 265) = ( 0.7871210 -0.2128789 -0.2128790), wk = 0.0031056 k( 266) = ( 0.7902419 -0.2097581 -0.2097581), wk = 0.0031056 k( 267) = ( 0.7933628 -0.2066372 -0.2066372), wk = 0.0031056 k( 268) = ( 0.7964837 -0.2035163 -0.2035163), wk = 0.0031056 k( 269) = ( 0.7996046 -0.2003954 -0.2003954), wk = 0.0031056 k( 270) = ( 0.8027254 -0.1972745 -0.1972746), wk = 0.0031056 k( 271) = ( 0.8058463 -0.1941537 -0.1941537), wk = 0.0031056 k( 272) = ( 0.8089672 -0.1910328 -0.1910328), wk = 0.0031056 k( 273) = ( 0.8120881 -0.1879119 -0.1879119), wk = 0.0031056 k( 274) = ( 0.8152090 -0.1847910 -0.1847910), wk = 0.0031056 k( 275) = ( 0.8183299 -0.1816701 -0.1816701), wk = 0.0031056 k( 276) = ( 0.8183299 -0.1816701 -0.1816701), wk = 0.0031056 k( 277) = ( 0.7996046 -0.1709837 -0.1709837), wk = 0.0031056 k( 278) = ( 0.7808793 -0.1602972 -0.1602972), wk = 0.0031056 k( 279) = ( 0.7621540 -0.1496107 -0.1496107), wk = 0.0031056 k( 280) = ( 0.7434287 -0.1389242 -0.1389242), wk = 0.0031056 k( 281) = ( 0.7247034 -0.1282377 -0.1282378), wk = 0.0031056 k( 282) = ( 0.7059781 -0.1175513 -0.1175513), wk = 0.0031056 k( 283) = ( 0.6872529 -0.1068648 -0.1068648), wk = 0.0031056 k( 284) = ( 0.6685276 -0.0961783 -0.0961783), wk = 0.0031056 k( 285) = ( 0.6498023 -0.0854918 -0.0854918), wk = 0.0031056 k( 286) = ( 0.6310770 -0.0748053 -0.0748054), wk = 0.0031056 k( 287) = ( 0.6123517 -0.0641189 -0.0641189), wk = 0.0031056 k( 288) = ( 0.5936264 -0.0534324 -0.0534324), wk = 0.0031056 k( 289) = ( 0.5749011 -0.0427459 -0.0427459), wk = 0.0031056 k( 290) = ( 0.5561759 -0.0320594 -0.0320594), wk = 0.0031056 k( 291) = ( 0.5374506 -0.0213730 -0.0213730), 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 5.2 secs Computing kpt #: 2 total cpu time spent up to now is 8.0 secs Computing kpt #: 3 total cpu time spent up to now is 9.4 secs Computing kpt #: 4 total cpu time spent up to now is 11.7 secs Computing kpt #: 5 total cpu time spent up to now is 13.2 secs Computing kpt #: 6 total cpu time spent up to now is 14.6 secs Computing kpt #: 7 total cpu time spent up to now is 15.9 secs Computing kpt #: 8 total cpu time spent up to now is 18.8 secs Computing kpt #: 9 total cpu time spent up to now is 20.1 secs Computing kpt #: 10 total cpu time spent up to now is 21.6 secs Computing kpt #: 11 total cpu time spent up to now is 23.0 secs Computing kpt #: 12 total cpu time spent up to now is 24.4 secs Computing kpt #: 13 total cpu time spent up to now is 25.6 secs Computing kpt #: 14 total cpu time spent up to now is 27.3 secs Computing kpt #: 15 total cpu time spent up to now is 29.2 secs Computing kpt #: 16 total cpu time spent up to now is 31.4 secs Computing kpt #: 17 total cpu time spent up to now is 33.1 secs Computing kpt #: 18 total cpu time spent up to now is 34.5 secs Computing kpt #: 19 total cpu time spent up to now is 36.2 secs Computing kpt #: 20 total cpu time spent up to now is 37.7 secs Computing kpt #: 21 total cpu time spent up to now is 39.3 secs Computing kpt #: 22 total cpu time spent up to now is 42.6 secs Computing kpt #: 23 total cpu time spent up to now is 44.1 secs Computing kpt #: 24 total cpu time spent up to now is 45.4 secs Computing kpt #: 25 total cpu time spent up to now is 46.9 secs Computing kpt #: 26 total cpu time spent up to now is 48.6 secs Computing kpt #: 27 total cpu time spent up to now is 50.1 secs Computing kpt #: 28 total cpu time spent up to now is 51.5 secs Computing kpt #: 29 total cpu time spent up to now is 52.8 secs Computing kpt #: 30 total cpu time spent up to now is 54.4 secs Computing kpt #: 31 total cpu time spent up to now is 56.3 secs Computing kpt #: 32 total cpu time spent up to now is 57.8 secs Computing kpt #: 33 total cpu time spent up to now is 59.3 secs Computing kpt #: 34 total cpu time spent up to now is 60.7 secs Computing kpt #: 35 total cpu time spent up to now is 62.4 secs Computing kpt #: 36 total cpu time spent up to now is 64.0 secs Computing kpt #: 37 total cpu time spent up to now is 66.3 secs Computing kpt #: 38 total cpu time spent up to now is 68.0 secs Computing kpt #: 39 total cpu time spent up to now is 69.7 secs Computing kpt #: 40 total cpu time spent up to now is 71.2 secs Computing kpt #: 41 total cpu time spent up to now is 72.6 secs Computing kpt #: 42 total cpu time spent up to now is 74.2 secs Computing kpt #: 43 total cpu time spent up to now is 77.9 secs Computing kpt #: 44 total cpu time spent up to now is 80.1 secs Computing kpt #: 45 total cpu time spent up to now is 82.0 secs Computing kpt #: 46 total cpu time spent up to now is 83.6 secs Computing kpt #: 47 total cpu time spent up to now is 85.2 secs Computing kpt #: 48 total cpu time spent up to now is 86.8 secs Computing kpt #: 49 total cpu time spent up to now is 89.5 secs Computing kpt #: 50 total cpu time spent up to now is 92.0 secs Computing kpt #: 51 total cpu time spent up to now is 94.4 secs Computing kpt #: 52 total cpu time spent up to now is 96.9 secs Computing kpt #: 53 total cpu time spent up to now is 99.1 secs Computing kpt #: 54 total cpu time spent up to now is 101.3 secs Computing kpt #: 55 total cpu time spent up to now is 103.8 secs Computing kpt #: 56 total cpu time spent up to now is 105.8 secs Computing kpt #: 57 total cpu time spent up to now is 107.9 secs Computing kpt #: 58 total cpu time spent up to now is 111.6 secs Computing kpt #: 59 total cpu time spent up to now is 113.7 secs Computing kpt #: 60 total cpu time spent up to now is 115.7 secs Computing kpt #: 61 total cpu time spent up to now is 117.6 secs Computing kpt #: 62 total cpu time spent up to now is 119.7 secs Computing kpt #: 63 total cpu time spent up to now is 122.1 secs Computing kpt #: 64 total cpu time spent up to now is 124.0 secs Computing kpt #: 65 total cpu time spent up to now is 126.1 secs Computing kpt #: 66 total cpu time spent up to now is 128.6 secs Computing kpt #: 67 total cpu time spent up to now is 131.2 secs Computing kpt #: 68 total cpu time spent up to now is 133.5 secs Computing kpt #: 69 total cpu time spent up to now is 136.0 secs Computing kpt #: 70 total cpu time spent up to now is 138.1 secs Computing kpt #: 71 total cpu time spent up to now is 141.9 secs Computing kpt #: 72 total cpu time spent up to now is 144.1 secs Computing kpt #: 73 total cpu time spent up to now is 147.8 secs Computing kpt #: 74 total cpu time spent up to now is 149.9 secs Computing kpt #: 75 total cpu time spent up to now is 151.7 secs Computing kpt #: 76 total cpu time spent up to now is 153.5 secs Computing kpt #: 77 total cpu time spent up to now is 156.0 secs Computing kpt #: 78 total cpu time spent up to now is 157.9 secs Computing kpt #: 79 total cpu time spent up to now is 159.6 secs Computing kpt #: 80 total cpu time spent up to now is 161.6 secs Computing kpt #: 81 total cpu time spent up to now is 163.5 secs Computing kpt #: 82 total cpu time spent up to now is 165.4 secs Computing kpt #: 83 total cpu time spent up to now is 167.2 secs Computing kpt #: 84 total cpu time spent up to now is 169.0 secs Computing kpt #: 85 total cpu time spent up to now is 170.7 secs Computing kpt #: 86 total cpu time spent up to now is 172.4 secs Computing kpt #: 87 total cpu time spent up to now is 173.8 secs Computing kpt #: 88 total cpu time spent up to now is 175.3 secs Computing kpt #: 89 total cpu time spent up to now is 176.7 secs Computing kpt #: 90 total cpu time spent up to now is 178.5 secs Computing kpt #: 91 total cpu time spent up to now is 180.2 secs Computing kpt #: 92 total cpu time spent up to now is 182.8 secs Computing kpt #: 93 total cpu time spent up to now is 184.7 secs Computing kpt #: 94 total cpu time spent up to now is 187.1 secs Computing kpt #: 95 total cpu time spent up to now is 188.8 secs Computing kpt #: 96 total cpu time spent up to now is 190.5 secs Computing kpt #: 97 total cpu time spent up to now is 192.3 secs Computing kpt #: 98 total cpu time spent up to now is 194.1 secs Computing kpt #: 99 total cpu time spent up to now is 195.8 secs Computing kpt #: 100 total cpu time spent up to now is 197.7 secs Computing kpt #: 101 total cpu time spent up to now is 199.9 secs Computing kpt #: 102 total cpu time spent up to now is 201.6 secs Computing kpt #: 103 total cpu time spent up to now is 203.5 secs Computing kpt #: 104 total cpu time spent up to now is 205.5 secs Computing kpt #: 105 total cpu time spent up to now is 207.6 secs Computing kpt #: 106 total cpu time spent up to now is 209.3 secs Computing kpt #: 107 total cpu time spent up to now is 211.1 secs Computing kpt #: 108 total cpu time spent up to now is 213.1 secs Computing kpt #: 109 total cpu time spent up to now is 214.9 secs Computing kpt #: 110 total cpu time spent up to now is 218.5 secs Computing kpt #: 111 total cpu time spent up to now is 220.2 secs Computing kpt #: 112 total cpu time spent up to now is 222.1 secs Computing kpt #: 113 total cpu time spent up to now is 224.2 secs Computing kpt #: 114 total cpu time spent up to now is 225.9 secs Computing kpt #: 115 total cpu time spent up to now is 227.7 secs Computing kpt #: 116 total cpu time spent up to now is 229.6 secs Computing kpt #: 117 total cpu time spent up to now is 231.5 secs Computing kpt #: 118 total cpu time spent up to now is 233.3 secs Computing kpt #: 119 total cpu time spent up to now is 235.0 secs Computing kpt #: 120 total cpu time spent up to now is 236.6 secs Computing kpt #: 121 total cpu time spent up to now is 238.4 secs Computing kpt #: 122 total cpu time spent up to now is 240.0 secs Computing kpt #: 123 total cpu time spent up to now is 241.6 secs Computing kpt #: 124 total cpu time spent up to now is 243.0 secs Computing kpt #: 125 total cpu time spent up to now is 244.3 secs Computing kpt #: 126 total cpu time spent up to now is 245.7 secs Computing kpt #: 127 total cpu time spent up to now is 248.5 secs Computing kpt #: 128 total cpu time spent up to now is 250.1 secs Computing kpt #: 129 total cpu time spent up to now is 252.1 secs Computing kpt #: 130 total cpu time spent up to now is 254.0 secs Computing kpt #: 131 total cpu time spent up to now is 255.6 secs Computing kpt #: 132 total cpu time spent up to now is 257.3 secs Computing kpt #: 133 total cpu time spent up to now is 259.3 secs Computing kpt #: 134 total cpu time spent up to now is 261.2 secs Computing kpt #: 135 total cpu time spent up to now is 263.2 secs Computing kpt #: 136 total cpu time spent up to now is 265.2 secs Computing kpt #: 137 total cpu time spent up to now is 267.2 secs Computing kpt #: 138 total cpu time spent up to now is 269.0 secs Computing kpt #: 139 total cpu time spent up to now is 270.8 secs Computing kpt #: 140 total cpu time spent up to now is 272.6 secs Computing kpt #: 141 total cpu time spent up to now is 274.5 secs Computing kpt #: 142 total cpu time spent up to now is 276.3 secs Computing kpt #: 143 total cpu time spent up to now is 278.2 secs Computing kpt #: 144 total cpu time spent up to now is 280.1 secs Computing kpt #: 145 total cpu time spent up to now is 282.1 secs Computing kpt #: 146 total cpu time spent up to now is 284.1 secs Computing kpt #: 147 total cpu time spent up to now is 288.3 secs Computing kpt #: 148 total cpu time spent up to now is 290.2 secs Computing kpt #: 149 total cpu time spent up to now is 292.1 secs Computing kpt #: 150 total cpu time spent up to now is 294.1 secs Computing kpt #: 151 total cpu time spent up to now is 296.1 secs Computing kpt #: 152 total cpu time spent up to now is 298.1 secs Computing kpt #: 153 total cpu time spent up to now is 300.0 secs Computing kpt #: 154 total cpu time spent up to now is 302.6 secs Computing kpt #: 155 total cpu time spent up to now is 304.8 secs Computing kpt #: 156 total cpu time spent up to now is 306.9 secs Computing kpt #: 157 total cpu time spent up to now is 309.5 secs Computing kpt #: 158 total cpu time spent up to now is 311.7 secs Computing kpt #: 159 total cpu time spent up to now is 313.6 secs Computing kpt #: 160 total cpu time spent up to now is 315.5 secs Computing kpt #: 161 total cpu time spent up to now is 317.7 secs Computing kpt #: 162 total cpu time spent up to now is 319.7 secs Computing kpt #: 163 total cpu time spent up to now is 323.0 secs Computing kpt #: 164 total cpu time spent up to now is 325.0 secs Computing kpt #: 165 total cpu time spent up to now is 326.8 secs Computing kpt #: 166 total cpu time spent up to now is 328.3 secs Computing kpt #: 167 total cpu time spent up to now is 329.8 secs Computing kpt #: 168 total cpu time spent up to now is 331.2 secs Computing kpt #: 169 total cpu time spent up to now is 332.9 secs Computing kpt #: 170 total cpu time spent up to now is 335.1 secs Computing kpt #: 171 total cpu time spent up to now is 336.6 secs Computing kpt #: 172 total cpu time spent up to now is 338.0 secs Computing kpt #: 173 total cpu time spent up to now is 339.3 secs Computing kpt #: 174 total cpu time spent up to now is 340.9 secs Computing kpt #: 175 total cpu time spent up to now is 342.3 secs Computing kpt #: 176 total cpu time spent up to now is 343.6 secs Computing kpt #: 177 total cpu time spent up to now is 344.9 secs Computing kpt #: 178 total cpu time spent up to now is 346.5 secs Computing kpt #: 179 total cpu time spent up to now is 348.0 secs Computing kpt #: 180 total cpu time spent up to now is 349.5 secs Computing kpt #: 181 total cpu time spent up to now is 350.9 secs Computing kpt #: 182 total cpu time spent up to now is 352.2 secs Computing kpt #: 183 total cpu time spent up to now is 353.8 secs Computing kpt #: 184 total cpu time spent up to now is 354.9 secs Computing kpt #: 185 total cpu time spent up to now is 359.0 secs Computing kpt #: 186 total cpu time spent up to now is 361.0 secs Computing kpt #: 187 total cpu time spent up to now is 363.1 secs Computing kpt #: 188 total cpu time spent up to now is 365.1 secs Computing kpt #: 189 total cpu time spent up to now is 366.6 secs Computing kpt #: 190 total cpu time spent up to now is 367.9 secs Computing kpt #: 191 total cpu time spent up to now is 369.6 secs Computing kpt #: 192 total cpu time spent up to now is 372.3 secs Computing kpt #: 193 total cpu time spent up to now is 373.7 secs Computing kpt #: 194 total cpu time spent up to now is 375.2 secs Computing kpt #: 195 total cpu time spent up to now is 376.4 secs Computing kpt #: 196 total cpu time spent up to now is 377.7 secs Computing kpt #: 197 total cpu time spent up to now is 379.2 secs Computing kpt #: 198 total cpu time spent up to now is 380.6 secs Computing kpt #: 199 total cpu time spent up to now is 382.3 secs Computing kpt #: 200 total cpu time spent up to now is 383.8 secs Computing kpt #: 201 total cpu time spent up to now is 385.3 secs Computing kpt #: 202 total cpu time spent up to now is 386.7 secs Computing kpt #: 203 total cpu time spent up to now is 388.1 secs Computing kpt #: 204 total cpu time spent up to now is 389.7 secs Computing kpt #: 205 total cpu time spent up to now is 390.8 secs Computing kpt #: 206 total cpu time spent up to now is 392.8 secs Computing kpt #: 207 total cpu time spent up to now is 394.1 secs Computing kpt #: 208 total cpu time spent up to now is 395.6 secs Computing kpt #: 209 total cpu time spent up to now is 397.2 secs Computing kpt #: 210 total cpu time spent up to now is 398.6 secs Computing kpt #: 211 total cpu time spent up to now is 399.9 secs Computing kpt #: 212 total cpu time spent up to now is 402.3 secs Computing kpt #: 213 total cpu time spent up to now is 403.6 secs Computing kpt #: 214 total cpu time spent up to now is 405.0 secs Computing kpt #: 215 total cpu time spent up to now is 406.5 secs Computing kpt #: 216 total cpu time spent up to now is 408.0 secs Computing kpt #: 217 total cpu time spent up to now is 409.5 secs Computing kpt #: 218 total cpu time spent up to now is 411.0 secs Computing kpt #: 219 total cpu time spent up to now is 412.3 secs Computing kpt #: 220 total cpu time spent up to now is 414.0 secs Computing kpt #: 221 total cpu time spent up to now is 415.5 secs Computing kpt #: 222 total cpu time spent up to now is 416.9 secs Computing kpt #: 223 total cpu time spent up to now is 418.5 secs Computing kpt #: 224 total cpu time spent up to now is 420.2 secs Computing kpt #: 225 total cpu time spent up to now is 421.8 secs Computing kpt #: 226 total cpu time spent up to now is 423.0 secs Computing kpt #: 227 total cpu time spent up to now is 424.5 secs Computing kpt #: 228 total cpu time spent up to now is 425.9 secs Computing kpt #: 229 total cpu time spent up to now is 428.0 secs Computing kpt #: 230 total cpu time spent up to now is 429.6 secs Computing kpt #: 231 total cpu time spent up to now is 431.2 secs Computing kpt #: 232 total cpu time spent up to now is 433.2 secs Computing kpt #: 233 total cpu time spent up to now is 434.7 secs Computing kpt #: 234 total cpu time spent up to now is 436.2 secs Computing kpt #: 235 total cpu time spent up to now is 437.6 secs Computing kpt #: 236 total cpu time spent up to now is 439.0 secs Computing kpt #: 237 total cpu time spent up to now is 440.5 secs Computing kpt #: 238 total cpu time spent up to now is 442.1 secs Computing kpt #: 239 total cpu time spent up to now is 443.8 secs Computing kpt #: 240 total cpu time spent up to now is 445.5 secs Computing kpt #: 241 total cpu time spent up to now is 447.4 secs Computing kpt #: 242 total cpu time spent up to now is 449.1 secs Computing kpt #: 243 total cpu time spent up to now is 451.0 secs Computing kpt #: 244 total cpu time spent up to now is 452.9 secs Computing kpt #: 245 total cpu time spent up to now is 454.6 secs Computing kpt #: 246 total cpu time spent up to now is 456.4 secs Computing kpt #: 247 total cpu time spent up to now is 458.3 secs Computing kpt #: 248 total cpu time spent up to now is 460.0 secs Computing kpt #: 249 total cpu time spent up to now is 462.5 secs Computing kpt #: 250 total cpu time spent up to now is 464.4 secs Computing kpt #: 251 total cpu time spent up to now is 466.2 secs Computing kpt #: 252 total cpu time spent up to now is 468.0 secs Computing kpt #: 253 total cpu time spent up to now is 470.1 secs Computing kpt #: 254 total cpu time spent up to now is 471.8 secs Computing kpt #: 255 total cpu time spent up to now is 473.6 secs Computing kpt #: 256 total cpu time spent up to now is 475.5 secs Computing kpt #: 257 total cpu time spent up to now is 477.4 secs Computing kpt #: 258 total cpu time spent up to now is 479.3 secs Computing kpt #: 259 total cpu time spent up to now is 481.5 secs Computing kpt #: 260 total cpu time spent up to now is 483.7 secs Computing kpt #: 261 total cpu time spent up to now is 485.8 secs Computing kpt #: 262 total cpu time spent up to now is 487.9 secs Computing kpt #: 263 total cpu time spent up to now is 490.0 secs Computing kpt #: 264 total cpu time spent up to now is 492.0 secs Computing kpt #: 265 total cpu time spent up to now is 494.0 secs Computing kpt #: 266 total cpu time spent up to now is 498.2 secs Computing kpt #: 267 total cpu time spent up to now is 500.2 secs Computing kpt #: 268 total cpu time spent up to now is 502.4 secs Computing kpt #: 269 total cpu time spent up to now is 504.1 secs Computing kpt #: 270 total cpu time spent up to now is 505.9 secs Computing kpt #: 271 total cpu time spent up to now is 507.9 secs Computing kpt #: 272 total cpu time spent up to now is 509.7 secs Computing kpt #: 273 total cpu time spent up to now is 511.6 secs Computing kpt #: 274 total cpu time spent up to now is 513.4 secs Computing kpt #: 275 total cpu time spent up to now is 515.0 secs Computing kpt #: 276 total cpu time spent up to now is 516.7 secs Computing kpt #: 277 total cpu time spent up to now is 518.6 secs Computing kpt #: 278 total cpu time spent up to now is 520.5 secs Computing kpt #: 279 total cpu time spent up to now is 522.3 secs Computing kpt #: 280 total cpu time spent up to now is 523.8 secs Computing kpt #: 281 total cpu time spent up to now is 525.5 secs Computing kpt #: 282 total cpu time spent up to now is 528.5 secs Computing kpt #: 283 total cpu time spent up to now is 530.1 secs Computing kpt #: 284 total cpu time spent up to now is 533.1 secs Computing kpt #: 285 total cpu time spent up to now is 534.7 secs Computing kpt #: 286 total cpu time spent up to now is 536.3 secs Computing kpt #: 287 total cpu time spent up to now is 537.9 secs Computing kpt #: 288 total cpu time spent up to now is 539.7 secs Computing kpt #: 289 total cpu time spent up to now is 541.0 secs Computing kpt #: 290 total cpu time spent up to now is 542.5 secs Computing kpt #: 291 total cpu time spent up to now is 543.7 secs Computing kpt #: 292 total cpu time spent up to now is 545.4 secs Computing kpt #: 293 total cpu time spent up to now is 547.0 secs Computing kpt #: 294 total cpu time spent up to now is 548.6 secs Computing kpt #: 295 total cpu time spent up to now is 550.0 secs Computing kpt #: 296 total cpu time spent up to now is 551.5 secs Computing kpt #: 297 total cpu time spent up to now is 553.0 secs Computing kpt #: 298 total cpu time spent up to now is 554.5 secs Computing kpt #: 299 total cpu time spent up to now is 556.2 secs Computing kpt #: 300 total cpu time spent up to now is 558.1 secs Computing kpt #: 301 total cpu time spent up to now is 559.6 secs Computing kpt #: 302 total cpu time spent up to now is 561.0 secs Computing kpt #: 303 total cpu time spent up to now is 562.3 secs Computing kpt #: 304 total cpu time spent up to now is 563.7 secs Computing kpt #: 305 total cpu time spent up to now is 565.4 secs Computing kpt #: 306 total cpu time spent up to now is 568.1 secs Computing kpt #: 307 total cpu time spent up to now is 570.0 secs Computing kpt #: 308 total cpu time spent up to now is 572.0 secs Computing kpt #: 309 total cpu time spent up to now is 573.6 secs Computing kpt #: 310 total cpu time spent up to now is 575.3 secs Computing kpt #: 311 total cpu time spent up to now is 576.9 secs Computing kpt #: 312 total cpu time spent up to now is 578.5 secs Computing kpt #: 313 total cpu time spent up to now is 580.4 secs Computing kpt #: 314 total cpu time spent up to now is 581.8 secs Computing kpt #: 315 total cpu time spent up to now is 583.4 secs Computing kpt #: 316 total cpu time spent up to now is 585.2 secs Computing kpt #: 317 total cpu time spent up to now is 586.9 secs Computing kpt #: 318 total cpu time spent up to now is 589.6 secs Computing kpt #: 319 total cpu time spent up to now is 591.0 secs Computing kpt #: 320 total cpu time spent up to now is 592.6 secs Computing kpt #: 321 total cpu time spent up to now is 594.3 secs Computing kpt #: 322 total cpu time spent up to now is 595.9 secs ethr = 3.33E-08, avg # of iterations = 20.2 total cpu time spent up to now is 595.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8449 -10.8449 -9.2607 -9.2607 -9.2480 -9.2480 -2.1045 -2.1045 -0.7359 -0.7359 -0.7175 -0.7175 1.5899 1.5899 1.6027 1.6027 1.6638 1.6638 1.7586 1.7586 1.7883 1.7883 3.4618 3.4618 3.8583 3.8583 6.1928 6.1928 6.2046 6.2046 k = 0.0107-0.0177 0.0045 ( 9280 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8447 -10.8447 -9.2609 -9.2609 -9.2481 -9.2481 -2.1041 -2.1041 -0.7358 -0.7357 -0.7174 -0.7173 1.5899 1.5900 1.6022 1.6031 1.6649 1.6650 1.7577 1.7577 1.7869 1.7880 3.4616 3.4616 3.8583 3.8583 6.1917 6.1918 6.2035 6.2036 k = 0.0213-0.0353 0.0091 ( 9280 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8443 -10.8443 -9.2613 -9.2613 -9.2485 -9.2485 -2.1028 -2.1028 -0.7356 -0.7353 -0.7167 -0.7167 1.5901 1.5904 1.6016 1.6035 1.6681 1.6683 1.7549 1.7550 1.7839 1.7861 3.4610 3.4611 3.8582 3.8583 6.1884 6.1887 6.2005 6.2006 k = 0.0320-0.0530 0.0136 ( 9288 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8435 -10.8435 -9.2620 -9.2620 -9.2491 -9.2491 -2.1007 -2.1007 -0.7356 -0.7352 -0.7153 -0.7153 1.5904 1.5908 1.6008 1.6038 1.6735 1.6738 1.7497 1.7501 1.7799 1.7832 3.4601 3.4603 3.8581 3.8581 6.1830 6.1834 6.1958 6.1958 k = 0.0426-0.0707 0.0182 ( 9287 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.8424 -10.8424 -9.2629 -9.2629 -9.2500 -9.2500 -2.0977 -2.0977 -0.7362 -0.7358 -0.7126 -0.7125 1.5907 1.5912 1.5999 1.6040 1.6809 1.6814 1.7417 1.7427 1.7758 1.7799 3.4589 3.4592 3.8579 3.8580 6.1755 6.1760 6.1894 6.1895 k = 0.0533-0.0884 0.0227 ( 9290 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.8410 -10.8410 -9.2642 -9.2642 -9.2511 -9.2511 -2.0940 -2.0940 -0.7377 -0.7373 -0.7085 -0.7084 1.5909 1.5915 1.5987 1.6042 1.6900 1.6908 1.7306 1.7328 1.7722 1.7770 3.4574 3.4577 3.8576 3.8577 6.1661 6.1667 6.1817 6.1817 k = 0.0639-0.1060 0.0272 ( 9287 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.8394 -10.8394 -9.2658 -9.2658 -9.2523 -9.2523 -2.0895 -2.0894 -0.7401 -0.7396 -0.7031 -0.7029 1.5908 1.5913 1.5973 1.6043 1.6994 1.7006 1.7176 1.7215 1.7694 1.7747 3.4555 3.4560 3.8571 3.8572 6.1549 6.1556 6.1727 6.1727 k = 0.0746-0.1237 0.0318 ( 9281 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.8375 -10.8375 -9.2677 -9.2676 -9.2536 -9.2536 -2.0842 -2.0842 -0.7430 -0.7425 -0.6966 -0.6963 1.5903 1.5904 1.5957 1.6044 1.6972 1.7001 1.7160 1.7179 1.7682 1.7739 3.4534 3.4539 3.8565 3.8566 6.1424 6.1432 6.1624 6.1625 k = 0.0852-0.1414 0.0363 ( 9279 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.8354 -10.8354 -9.2698 -9.2698 -9.2550 -9.2550 -2.0782 -2.0782 -0.7464 -0.7458 -0.6892 -0.6889 1.5874 1.5892 1.5945 1.6043 1.6802 1.6872 1.7248 1.7259 1.7705 1.7761 3.4509 3.4515 3.8556 3.8558 6.1288 6.1297 6.1511 6.1512 k = 0.0959-0.1590 0.0409 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5266 -29.4224 -29.4224 -10.8330 -10.8330 -9.2723 -9.2723 -9.2564 -9.2564 -2.0715 -2.0715 -0.7500 -0.7494 -0.6813 -0.6809 1.5821 1.5871 1.5936 1.6041 1.6618 1.6726 1.7299 1.7322 1.7786 1.7833 3.4482 3.4489 3.8545 3.8548 6.1145 6.1154 6.1388 6.1389 k = 0.1065-0.1767 0.0454 ( 9287 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5266 -29.5266 -29.4224 -29.4224 -10.8305 -10.8305 -9.2750 -9.2750 -9.2580 -9.2580 -2.0642 -2.0642 -0.7538 -0.7531 -0.6730 -0.6725 1.5737 1.5829 1.5927 1.6036 1.6442 1.6593 1.7301 1.7342 1.7930 1.7965 3.4452 3.4460 3.8531 3.8535 6.0998 6.1008 6.1256 6.1257 k = 0.1172-0.1944 0.0499 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5266 -29.5266 -29.4224 -29.4224 -10.8278 -10.8278 -9.2779 -9.2779 -9.2595 -9.2595 -2.0564 -2.0564 -0.7576 -0.7569 -0.6645 -0.6640 1.5618 1.5749 1.5916 1.6025 1.6298 1.6485 1.7273 1.7330 1.8114 1.8140 3.4420 3.4428 3.8515 3.8519 6.0848 6.0859 6.1117 6.1119 k = 0.1278-0.2120 0.0545 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5266 -29.5266 -29.4224 -29.4224 -10.8250 -10.8250 -9.2809 -9.2809 -9.2611 -9.2611 -2.0480 -2.0480 -0.7613 -0.7606 -0.6561 -0.6555 1.5464 1.5618 1.5902 1.6009 1.6208 1.6407 1.7229 1.7300 1.8321 1.8342 3.4385 3.4394 3.8496 3.8501 6.0698 6.0710 6.0973 6.0974 k = 0.1385-0.2297 0.0590 ( 9291 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5266 -29.5266 -29.4225 -29.4225 -10.8221 -10.8221 -9.2840 -9.2840 -9.2628 -9.2628 -2.0392 -2.0392 -0.7648 -0.7640 -0.6480 -0.6474 1.5287 1.5442 1.5883 1.5988 1.6165 1.6355 1.7175 1.7260 1.8542 1.8559 3.4347 3.4358 3.8474 3.8480 6.0551 6.0564 6.0825 6.0826 k = 0.1491-0.2474 0.0636 ( 9303 PWs) bands (ev): -53.3425 -53.3425 -30.1289 -30.1289 -29.5266 -29.5266 -29.4225 -29.4225 -10.8191 -10.8191 -9.2871 -9.2871 -9.2646 -9.2646 -2.0301 -2.0300 -0.7680 -0.7671 -0.6405 -0.6399 1.5096 1.5245 1.5860 1.5965 1.6147 1.6322 1.7116 1.7216 1.8770 1.8785 3.4308 3.4319 3.8451 3.8457 6.0406 6.0420 6.0675 6.0676 k = 0.1598-0.2651 0.0681 ( 9305 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4226 -29.4226 -10.8161 -10.8161 -9.2902 -9.2902 -9.2663 -9.2663 -2.0206 -2.0206 -0.7707 -0.7698 -0.6338 -0.6331 1.4902 1.5045 1.5832 1.5941 1.6140 1.6301 1.7053 1.7169 1.9002 1.9015 3.4266 3.4279 3.8425 3.8432 6.0266 6.0281 6.0525 6.0526 k = 0.1704-0.2827 0.0726 ( 9309 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4226 -29.4226 -10.8131 -10.8131 -9.2933 -9.2933 -9.2682 -9.2682 -2.0109 -2.0109 -0.7729 -0.7720 -0.6281 -0.6274 1.4713 1.4851 1.5798 1.5914 1.6140 1.6290 1.6989 1.7121 1.9233 1.9245 3.4222 3.4236 3.8397 3.8406 6.0130 6.0148 6.0378 6.0379 k = 0.1811-0.3004 0.0772 ( 9315 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4227 -29.4227 -10.8101 -10.8101 -9.2961 -9.2961 -9.2700 -9.2700 -2.0011 -2.0010 -0.7746 -0.7736 -0.6237 -0.6228 1.4536 1.4669 1.5757 1.5884 1.6143 1.6285 1.6925 1.7074 1.9462 1.9473 3.4177 3.4191 3.8369 3.8379 6.0001 6.0020 6.0234 6.0235 k = 0.1917-0.3181 0.0817 ( 9319 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4227 -29.4227 -10.8071 -10.8071 -9.2988 -9.2988 -9.2719 -9.2719 -1.9912 -1.9912 -0.7756 -0.7746 -0.6205 -0.6196 1.4374 1.4505 1.5709 1.5847 1.6148 1.6285 1.6862 1.7028 1.9685 1.9695 3.4130 3.4145 3.8341 3.8351 5.9877 5.9898 6.0097 6.0097 k = 0.2024-0.3357 0.0863 ( 9317 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4228 -29.4228 -10.8043 -10.8043 -9.3013 -9.3013 -9.2739 -9.2739 -1.9814 -1.9814 -0.7759 -0.7748 -0.6189 -0.6180 1.4232 1.4362 1.5653 1.5804 1.6154 1.6289 1.6802 1.6986 1.9899 1.9908 3.4081 3.4096 3.8314 3.8324 5.9759 5.9782 5.9967 5.9968 k = 0.2130-0.3534 0.0908 ( 9310 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4228 -29.4228 -10.8015 -10.8015 -9.3035 -9.3035 -9.2758 -9.2758 -1.9718 -1.9717 -0.7755 -0.7743 -0.6188 -0.6178 1.4112 1.4242 1.5588 1.5752 1.6163 1.6295 1.6746 1.6948 2.0103 2.0111 3.4030 3.4046 3.8288 3.8299 5.9647 5.9672 5.9846 5.9848 k = 0.2237-0.3711 0.0954 ( 9318 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5265 -29.4229 -29.4229 -10.7989 -10.7989 -9.3054 -9.3054 -9.2778 -9.2778 -1.9624 -1.9624 -0.7742 -0.7731 -0.6204 -0.6193 1.4015 1.4146 1.5515 1.5691 1.6172 1.6304 1.6696 1.6914 2.0294 2.0302 3.3978 3.3995 3.8264 3.8275 5.9543 5.9569 5.9737 5.9739 k = 0.2343-0.3887 0.0999 ( 9318 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4229 -29.4229 -10.7964 -10.7964 -9.3070 -9.3070 -9.2798 -9.2798 -1.9534 -1.9533 -0.7722 -0.7710 -0.6235 -0.6224 1.3942 1.4075 1.5433 1.5620 1.6184 1.6316 1.6651 1.6885 2.0470 2.0478 3.3925 3.3941 3.8243 3.8255 5.9445 5.9473 5.9638 5.9640 k = 0.2450-0.4064 0.1044 ( 9322 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4230 -29.4230 -10.7942 -10.7941 -9.3083 -9.3083 -9.2818 -9.2818 -1.9448 -1.9448 -0.7693 -0.7680 -0.6281 -0.6270 1.3894 1.4029 1.5343 1.5539 1.6197 1.6330 1.6613 1.6860 2.0631 2.0638 3.3871 3.3887 3.8226 3.8238 5.9356 5.9385 5.9551 5.9553 k = 0.2556-0.4241 0.1090 ( 9316 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4231 -29.4231 -10.7921 -10.7921 -9.3092 -9.3092 -9.2838 -9.2838 -1.9368 -1.9368 -0.7655 -0.7642 -0.6341 -0.6330 1.3869 1.4007 1.5245 1.5449 1.6212 1.6346 1.6582 1.6841 2.0775 2.0781 3.3816 3.3831 3.8214 3.8226 5.9276 5.9306 5.9476 5.9477 k = 0.2663-0.4418 0.1135 ( 9306 PWs) bands (ev): -53.3425 -53.3425 -30.1291 -30.1291 -29.5265 -29.5265 -29.4231 -29.4231 -10.7902 -10.7902 -9.3097 -9.3097 -9.2857 -9.2857 -1.9295 -1.9294 -0.7610 -0.7596 -0.6414 -0.6402 1.3865 1.4006 1.5139 1.5350 1.6229 1.6365 1.6557 1.6827 2.0901 2.0907 3.3760 3.3775 3.8207 3.8219 5.9207 5.9237 5.9410 5.9411 k = 0.2769-0.4594 0.1181 ( 9306 PWs) bands (ev): -53.3425 -53.3425 -30.1291 -30.1291 -29.5265 -29.5265 -29.4232 -29.4232 -10.7885 -10.7885 -9.3099 -9.3099 -9.2876 -9.2875 -1.9229 -1.9229 -0.7557 -0.7542 -0.6496 -0.6484 1.3882 1.4025 1.5026 1.5244 1.6248 1.6385 1.6537 1.6818 2.1009 2.1014 3.3703 3.3717 3.8207 3.8217 5.9148 5.9179 5.9355 5.9356 k = 0.2876-0.4771 0.1226 ( 9308 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5265 -29.5265 -29.4233 -29.4233 -10.7870 -10.7870 -9.3098 -9.3098 -9.2893 -9.2893 -1.9172 -1.9171 -0.7495 -0.7481 -0.6586 -0.6575 1.3916 1.4061 1.4907 1.5131 1.6269 1.6407 1.6523 1.6813 2.1099 2.1104 3.3646 3.3659 3.8213 3.8222 5.9100 5.9132 5.9309 5.9309 k = 0.2982-0.4948 0.1271 ( 9311 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4234 -29.4234 -10.7857 -10.7857 -9.3094 -9.3094 -9.2910 -9.2910 -1.9123 -1.9122 -0.7427 -0.7412 -0.6682 -0.6670 1.3964 1.4109 1.4782 1.5014 1.6293 1.6431 1.6513 1.6814 2.1171 2.1175 3.3589 3.3600 3.8226 3.8234 5.9063 5.9096 5.9272 5.9272 k = 0.3089-0.5124 0.1317 ( 9309 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4235 -29.4235 -10.7847 -10.7847 -9.3088 -9.3088 -9.2924 -9.2924 -1.9084 -1.9083 -0.7353 -0.7336 -0.6780 -0.6768 1.4024 1.4165 1.4653 1.4895 1.6319 1.6457 1.6509 1.6819 2.1226 2.1229 3.3532 3.3540 3.8246 3.8253 5.9035 5.9070 5.9244 5.9245 k = 0.3195-0.5301 0.1362 ( 9307 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4235 -29.4235 -10.7838 -10.7838 -9.3081 -9.3081 -9.2936 -9.2936 -1.9054 -1.9054 -0.7275 -0.7256 -0.6876 -0.6866 1.4091 1.4221 1.4519 1.4779 1.6347 1.6483 1.6510 1.6830 2.1265 2.1267 3.3474 3.3480 3.8275 3.8279 5.9017 5.9053 5.9225 5.9225 k = 0.3302-0.5478 0.1408 ( 9302 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4236 -29.4236 -10.7831 -10.7831 -9.3075 -9.3075 -9.2944 -9.2944 -1.9034 -1.9034 -0.7198 -0.7175 -0.6965 -0.6958 1.4163 1.4264 1.4383 1.4678 1.6373 1.6510 1.6518 1.6847 2.1288 2.1289 3.3416 3.3420 3.8311 3.8313 5.9008 5.9045 5.9214 5.9215 k = 0.3408-0.5654 0.1453 ( 9300 PWs) bands (ev): -53.3424 -53.3424 -30.1292 -30.1292 -29.5264 -29.5264 -29.4237 -29.4237 -10.7826 -10.7826 -9.3071 -9.3071 -9.2945 -9.2945 -1.9024 -1.9024 -0.7153 -0.7123 -0.7013 -0.7013 1.4217 1.4266 1.4266 1.4618 1.6397 1.6536 1.6536 1.6870 2.1298 2.1298 3.3359 3.3359 3.8354 3.8354 5.9006 5.9044 5.9212 5.9212 k = 0.3408-0.5654 0.1453 ( 9300 PWs) bands (ev): -53.3424 -53.3424 -30.1292 -30.1292 -29.5264 -29.5264 -29.4237 -29.4237 -10.7826 -10.7826 -9.3071 -9.3071 -9.2945 -9.2945 -1.9024 -1.9024 -0.7153 -0.7123 -0.7013 -0.7013 1.4217 1.4266 1.4266 1.4618 1.6397 1.6536 1.6536 1.6870 2.1298 2.1298 3.3359 3.3359 3.8354 3.8354 5.9006 5.9044 5.9212 5.9212 k = 0.3440-0.5603 0.1654 ( 9291 PWs) bands (ev): -53.3422 -53.3422 -30.1294 -30.1294 -29.5261 -29.5260 -29.4252 -29.4252 -10.7756 -10.7756 -9.3041 -9.3041 -9.2915 -9.2915 -1.8938 -1.8938 -0.7151 -0.7108 -0.7002 -0.7002 1.3781 1.3830 1.3830 1.4191 1.6697 1.6858 1.6858 1.7209 2.1342 2.1342 3.2504 3.2504 3.8989 3.8989 5.9025 5.9080 5.9237 5.9237 k = 0.3471-0.5551 0.1856 ( 9288 PWs) bands (ev): -53.3420 -53.3420 -30.1298 -30.1298 -29.5256 -29.5256 -29.4272 -29.4272 -10.7663 -10.7663 -9.3000 -9.3000 -9.2875 -9.2875 -1.8823 -1.8823 -0.7147 -0.7091 -0.6988 -0.6988 1.3330 1.3370 1.3370 1.3733 1.6993 1.7166 1.7166 1.7527 2.1399 2.1399 3.1553 3.1553 3.9644 3.9644 5.9055 5.9126 5.9271 5.9271 k = 0.3502-0.5499 0.2057 ( 9288 PWs) bands (ev): -53.3416 -53.3416 -30.1302 -30.1302 -29.5251 -29.5251 -29.4297 -29.4297 -10.7545 -10.7545 -9.2949 -9.2949 -9.2824 -9.2824 -1.8679 -1.8679 -0.7143 -0.7073 -0.6973 -0.6973 1.2871 1.2899 1.2899 1.3260 1.7266 1.7450 1.7450 1.7817 2.1471 2.1471 3.0531 3.0531 4.0296 4.0296 5.9096 5.9182 5.9314 5.9314 k = 0.3533-0.5447 0.2259 ( 9288 PWs) bands (ev): -53.3413 -53.3413 -30.1308 -30.1308 -29.5244 -29.5244 -29.4327 -29.4327 -10.7405 -10.7405 -9.2888 -9.2888 -9.2764 -9.2763 -1.8506 -1.8506 -0.7138 -0.7054 -0.6956 -0.6956 1.2411 1.2423 1.2423 1.2782 1.7510 1.7702 1.7702 1.8073 2.1556 2.1556 2.9451 2.9451 4.0936 4.0936 5.9147 5.9247 5.9366 5.9366 k = 0.3564-0.5396 0.2460 ( 9294 PWs) bands (ev): -53.3408 -53.3408 -30.1314 -30.1314 -29.5237 -29.5237 -29.4361 -29.4361 -10.7241 -10.7241 -9.2816 -9.2816 -9.2693 -9.2693 -1.8305 -1.8305 -0.7135 -0.7036 -0.6939 -0.6939 1.1947 1.1947 1.1953 1.2304 1.7719 1.7918 1.7918 1.8292 2.1654 2.1654 2.8322 2.8322 4.1560 4.1560 5.9207 5.9321 5.9427 5.9427 k = 0.3596-0.5344 0.2662 ( 9300 PWs) bands (ev): -53.3403 -53.3403 -30.1322 -30.1322 -29.5229 -29.5228 -29.4399 -29.4399 -10.7055 -10.7055 -9.2734 -9.2734 -9.2613 -9.2612 -1.8077 -1.8077 -0.7134 -0.7020 -0.6924 -0.6924 1.1477 1.1477 1.1501 1.1830 1.7891 1.8094 1.8095 1.8471 2.1766 2.1766 2.7148 2.7148 4.2170 4.2170 5.9277 5.9404 5.9496 5.9496 k = 0.3627-0.5292 0.2863 ( 9300 PWs) bands (ev): -53.3398 -53.3398 -30.1330 -30.1330 -29.5219 -29.5219 -29.4442 -29.4442 -10.6846 -10.6846 -9.2643 -9.2643 -9.2523 -9.2522 -1.7821 -1.7821 -0.7138 -0.7008 -0.6913 -0.6913 1.1016 1.1016 1.1060 1.1366 1.8022 1.8229 1.8229 1.8607 2.1891 2.1891 2.5934 2.5934 4.2766 4.2766 5.9356 5.9495 5.9573 5.9573 k = 0.3658-0.5240 0.3065 ( 9297 PWs) bands (ev): -53.3392 -53.3392 -30.1340 -30.1340 -29.5209 -29.5208 -29.4489 -29.4489 -10.6615 -10.6615 -9.2542 -9.2542 -9.2423 -9.2423 -1.7538 -1.7538 -0.7148 -0.7000 -0.6906 -0.6906 1.0569 1.0569 1.0634 1.0914 1.8110 1.8319 1.8320 1.8699 2.2028 2.2028 2.4685 2.4685 4.3351 4.3351 5.9443 5.9593 5.9657 5.9657 k = 0.3689-0.5188 0.3266 ( 9315 PWs) bands (ev): -53.3385 -53.3385 -30.1351 -30.1351 -29.5197 -29.5197 -29.4539 -29.4539 -10.6362 -10.6362 -9.2432 -9.2432 -9.2315 -9.2315 -1.7230 -1.7229 -0.7166 -0.7000 -0.6907 -0.6907 1.0138 1.0138 1.0226 1.0479 1.8155 1.8364 1.8364 1.8745 2.2177 2.2177 2.3405 2.3405 4.3926 4.3926 5.9537 5.9696 5.9748 5.9748 k = 0.3720-0.5137 0.3468 ( 9309 PWs) bands (ev): -53.3378 -53.3378 -30.1363 -30.1363 -29.5185 -29.5184 -29.4593 -29.4593 -10.6088 -10.6088 -9.2313 -9.2313 -9.2198 -9.2197 -1.6896 -1.6896 -0.7194 -0.7009 -0.6916 -0.6916 0.9727 0.9727 0.9839 1.0063 1.8155 1.8359 1.8359 1.8745 2.2086 2.2087 2.2350 2.2350 4.4493 4.4493 5.9638 5.9804 5.9843 5.9843 k = 0.3752-0.5085 0.3669 ( 9303 PWs) bands (ev): -53.3370 -53.3370 -30.1377 -30.1377 -29.5172 -29.5171 -29.4649 -29.4649 -10.5794 -10.5794 -9.2185 -9.2185 -9.2072 -9.2071 -1.6537 -1.6537 -0.7234 -0.7028 -0.6937 -0.6937 0.9340 0.9340 0.9477 0.9669 1.8111 1.8302 1.8302 1.8697 2.0767 2.0768 2.2517 2.2517 4.5054 4.5054 5.9742 5.9915 5.9942 5.9942 k = 0.3783-0.5033 0.3871 ( 9303 PWs) bands (ev): -53.3362 -53.3362 -30.1392 -30.1392 -29.5158 -29.5157 -29.4709 -29.4709 -10.5480 -10.5480 -9.2049 -9.2049 -9.1938 -9.1937 -1.6155 -1.6155 -0.7288 -0.7061 -0.6971 -0.6971 0.8980 0.8980 0.9141 0.9301 1.8022 1.8174 1.8174 1.8603 1.9444 1.9445 2.2703 2.2703 4.5612 4.5612 5.9848 6.0025 6.0043 6.0043 k = 0.3814-0.4981 0.4072 ( 9312 PWs) bands (ev): -53.3354 -53.3354 -30.1408 -30.1408 -29.5144 -29.5143 -29.4771 -29.4771 -10.5146 -10.5146 -9.1904 -9.1904 -9.1795 -9.1795 -1.5751 -1.5751 -0.7356 -0.7109 -0.7021 -0.7021 0.8650 0.8650 0.8836 0.8961 1.7748 1.7750 1.7892 1.8355 1.8357 1.8463 2.2899 2.2900 4.6169 4.6169 5.9952 6.0131 6.0141 6.0141 k = 0.3845-0.4930 0.4274 ( 9312 PWs) bands (ev): -53.3345 -53.3345 -30.1426 -30.1426 -29.5128 -29.5128 -29.4835 -29.4835 -10.4793 -10.4793 -9.1752 -9.1752 -9.1646 -9.1645 -1.5326 -1.5326 -0.7442 -0.7172 -0.7088 -0.7088 0.8350 0.8350 0.8562 0.8649 1.6535 1.6536 1.7720 1.7997 1.7998 1.8280 2.3107 2.3107 4.6724 4.6724 6.0051 6.0230 6.0233 6.0233 k = 0.3876-0.4878 0.4475 ( 9324 PWs) bands (ev): -53.3335 -53.3335 -30.1445 -30.1445 -29.5113 -29.5112 -29.4900 -29.4900 -10.4423 -10.4423 -9.1593 -9.1593 -9.1489 -9.1488 -1.4880 -1.4880 -0.7546 -0.7254 -0.7173 -0.7173 0.8083 0.8084 0.8319 0.8368 1.5160 1.5160 1.7511 1.7750 1.7751 1.8056 2.3326 2.3326 4.7281 4.7281 6.0139 6.0315 6.0316 6.0316 k = 0.3908-0.4826 0.4677 ( 9330 PWs) bands (ev): -53.3326 -53.3326 -30.1466 -30.1466 -29.5096 -29.5095 -29.4967 -29.4967 -10.4035 -10.4035 -9.1427 -9.1427 -9.1326 -9.1325 -1.4416 -1.4416 -0.7669 -0.7355 -0.7279 -0.7279 0.7849 0.7850 0.8109 0.8117 1.3760 1.3760 1.7269 1.7485 1.7485 1.7796 2.3554 2.3554 4.7840 4.7840 6.0211 6.0382 6.0382 6.0382 k = 0.3939-0.4774 0.4878 ( 9312 PWs) bands (ev): -53.3316 -53.3316 -30.1488 -30.1488 -29.5079 -29.5078 -29.5035 -29.5035 -10.3630 -10.3630 -9.1254 -9.1254 -9.1156 -9.1155 -1.3936 -1.3935 -0.7810 -0.7475 -0.7404 -0.7404 0.7647 0.7648 0.7894 0.7930 1.2352 1.2352 1.6998 1.7192 1.7193 1.7503 2.3791 2.3791 4.8401 4.8401 6.0260 6.0424 6.0425 6.0425 k = 0.3970-0.4722 0.5080 ( 9318 PWs) bands (ev): -53.3306 -53.3306 -30.1512 -30.1512 -29.5104 -29.5104 -29.5062 -29.5060 -10.3211 -10.3211 -9.1076 -9.1076 -9.0981 -9.0980 -1.3440 -1.3440 -0.7970 -0.7614 -0.7550 -0.7550 0.7475 0.7475 0.7698 0.7779 1.0942 1.0943 1.6705 1.6876 1.6876 1.7184 2.4037 2.4037 4.8966 4.8966 6.0278 6.0433 6.0438 6.0438 k = 0.4001-0.4671 0.5281 ( 9312 PWs) bands (ev): -53.3295 -53.3295 -30.1538 -30.1538 -29.5173 -29.5173 -29.5044 -29.5042 -10.2776 -10.2776 -9.0892 -9.0892 -9.0800 -9.0799 -1.2932 -1.2932 -0.8148 -0.7772 -0.7716 -0.7716 0.7328 0.7328 0.7524 0.7652 0.9538 0.9539 1.6397 1.6541 1.6541 1.6845 2.4292 2.4292 4.9535 4.9535 6.0258 6.0402 6.0414 6.0414 k = 0.4033-0.4619 0.5483 ( 9318 PWs) bands (ev): -53.3285 -53.3285 -30.1565 -30.1565 -29.5242 -29.5242 -29.5025 -29.5024 -10.2328 -10.2328 -9.0704 -9.0704 -9.0615 -9.0613 -1.2413 -1.2413 -0.8343 -0.7947 -0.7901 -0.7901 0.7195 0.7195 0.7366 0.7545 0.8150 0.8150 1.6083 1.6195 1.6195 1.6496 2.4553 2.4553 5.0109 5.0109 6.0194 6.0326 6.0346 6.0346 k = 0.4064-0.4567 0.5684 ( 9324 PWs) bands (ev): -53.3274 -53.3274 -30.1594 -30.1594 -29.5311 -29.5311 -29.5007 -29.5006 -10.1867 -10.1867 -9.0511 -9.0511 -9.0425 -9.0424 -1.1889 -1.1889 -0.8552 -0.8139 -0.8103 -0.8103 0.6704 0.6705 0.7147 0.7148 0.7217 0.7449 1.5772 1.5847 1.5847 1.6145 2.4822 2.4822 5.0686 5.0686 6.0079 6.0198 6.0227 6.0227 k = 0.4095-0.4515 0.5886 ( 9339 PWs) bands (ev): -53.3263 -53.3263 -30.1624 -30.1624 -29.5379 -29.5379 -29.4988 -29.4987 -10.1395 -10.1395 -9.0314 -9.0314 -9.0232 -9.0230 -1.1362 -1.1361 -0.8773 -0.8345 -0.8319 -0.8319 0.5370 0.5370 0.7014 0.7014 0.7069 0.7356 1.5475 1.5508 1.5508 1.5804 2.5097 2.5097 5.1267 5.1267 5.9909 6.0016 6.0055 6.0055 k = 0.4126-0.4464 0.6087 ( 9345 PWs) bands (ev): -53.3252 -53.3252 -30.1656 -30.1656 -29.5446 -29.5446 -29.4969 -29.4968 -10.0913 -10.0913 -9.0115 -9.0115 -9.0036 -9.0034 -1.0838 -1.0838 -0.9005 -0.8563 -0.8548 -0.8548 0.4034 0.4034 0.6903 0.6903 0.6911 0.7254 1.5190 1.5190 1.5205 1.5485 2.5376 2.5376 5.1852 5.1852 5.9685 5.9778 5.9828 5.9828 k = 0.4157-0.4412 0.6289 ( 9357 PWs) bands (ev): -53.3241 -53.3241 -30.1690 -30.1690 -29.5512 -29.5512 -29.4950 -29.4949 -10.0421 -10.0421 -8.9913 -8.9913 -8.9838 -8.9836 -1.0326 -1.0326 -0.9245 -0.8790 -0.8786 -0.8786 0.2730 0.2730 0.6733 0.6780 0.6780 0.7133 1.4906 1.4906 1.4974 1.5202 2.5661 2.5661 5.2440 5.2440 5.9404 5.9486 5.9546 5.9546 k = 0.4189-0.4360 0.6490 ( 9357 PWs) bands (ev): -53.3229 -53.3229 -30.1724 -30.1724 -29.5577 -29.5577 -29.4931 -29.4930 -9.9922 -9.9922 -8.9709 -8.9709 -8.9638 -8.9635 -0.9838 -0.9838 -0.9489 -0.9030 -0.9030 -0.9024 0.1472 0.1472 0.6523 0.6630 0.6630 0.6980 1.4669 1.4669 1.4792 1.4969 2.5948 2.5948 5.3030 5.3030 5.9071 5.9142 5.9210 5.9210 k = 0.4220-0.4308 0.6692 ( 9339 PWs) bands (ev): -53.3218 -53.3218 -30.1760 -30.1760 -29.5639 -29.5639 -29.4912 -29.4911 -9.9417 -9.9417 -8.9504 -8.9504 -8.9437 -8.9434 -0.9736 -0.9423 -0.9422 -0.9263 -0.9247 -0.9246 0.0280 0.0280 0.6275 0.6442 0.6442 0.6783 1.4491 1.4491 1.4671 1.4798 2.6239 2.6239 5.3621 5.3621 5.8688 5.8749 5.8825 5.8825 k = 0.4251-0.4256 0.6893 ( 9351 PWs) bands (ev): -53.3207 -53.3207 -30.1797 -30.1797 -29.5700 -29.5700 -29.4893 -29.4892 -9.8907 -9.8907 -8.9298 -8.9298 -8.9235 -8.9232 -0.9983 -0.9552 -0.9552 -0.9503 -0.8988 -0.8988 -0.0818 -0.0818 0.5982 0.6207 0.6207 0.6536 1.4382 1.4382 1.4616 1.4697 2.6530 2.6530 5.4213 5.4213 5.8258 5.8311 5.8395 5.8395 k = 0.4282-0.4205 0.7095 ( 9375 PWs) bands (ev): -53.3196 -53.3196 -30.1835 -30.1835 -29.5759 -29.5759 -29.4874 -29.4873 -9.8393 -9.8393 -8.9093 -8.9093 -8.9034 -8.9031 -1.0228 -0.9800 -0.9800 -0.9742 -0.8726 -0.8725 -0.1775 -0.1775 0.5643 0.5921 0.5921 0.6233 1.4346 1.4347 1.4631 1.4673 2.6823 2.6823 5.4803 5.4803 5.7786 5.7832 5.7922 5.7922 k = 0.4313-0.4153 0.7296 ( 9357 PWs) bands (ev): -53.3186 -53.3186 -30.1874 -30.1874 -29.5816 -29.5816 -29.4855 -29.4854 -9.7878 -9.7878 -8.8889 -8.8889 -8.8834 -8.8831 -1.0467 -1.0048 -1.0048 -0.9978 -0.8642 -0.8642 -0.2522 -0.2522 0.5258 0.5584 0.5584 0.5876 1.4386 1.4386 1.4714 1.4725 2.7115 2.7115 5.5391 5.5391 5.7277 5.7317 5.7413 5.7413 k = 0.4345-0.4101 0.7498 ( 9369 PWs) bands (ev): -53.3175 -53.3175 -30.1913 -30.1913 -29.5870 -29.5870 -29.4837 -29.4836 -9.7363 -9.7363 -8.8687 -8.8687 -8.8636 -8.8633 -1.0700 -1.0292 -1.0292 -1.0208 -0.8811 -0.8811 -0.2987 -0.2987 0.4832 0.5198 0.5198 0.5469 1.4498 1.4498 1.4849 1.4863 2.7406 2.7406 5.5973 5.5973 5.6735 5.6769 5.6872 5.6872 k = 0.4376-0.4049 0.7699 ( 9351 PWs) bands (ev): -53.3165 -53.3165 -30.1953 -30.1953 -29.5921 -29.5921 -29.4819 -29.4818 -9.6851 -9.6851 -8.8487 -8.8487 -8.8440 -8.8437 -1.0924 -1.0529 -1.0529 -1.0432 -0.9258 -0.9258 -0.3147 -0.3147 0.4372 0.4771 0.4771 0.5019 1.4676 1.4676 1.5040 1.5071 2.7694 2.7694 5.6164 5.6193 5.6287 5.6287 5.6565 5.6565 k = 0.4407-0.3998 0.7901 ( 9369 PWs) bands (ev): -53.3154 -53.3154 -30.1993 -30.1993 -29.5970 -29.5970 -29.4802 -29.4801 -9.6342 -9.6342 -8.8291 -8.8291 -8.8247 -8.8244 -1.1137 -1.0757 -1.0757 -1.0647 -0.9929 -0.9929 -0.3054 -0.3054 0.3885 0.4310 0.4310 0.4534 1.4912 1.4912 1.5290 1.5332 2.7979 2.7979 5.5568 5.5593 5.5700 5.5700 5.7127 5.7127 k = 0.4438-0.3946 0.8102 ( 9378 PWs) bands (ev): -53.3145 -53.3145 -30.2033 -30.2033 -29.6017 -29.6017 -29.4785 -29.4784 -9.5839 -9.5839 -8.8099 -8.8099 -8.8059 -8.8056 -1.1339 -1.0976 -1.0975 -1.0851 -1.0741 -1.0741 -0.2791 -0.2791 0.3378 0.3824 0.3825 0.4023 1.5198 1.5198 1.5588 1.5637 2.8259 2.8259 5.4952 5.4974 5.5086 5.5086 5.7687 5.7687 k = 0.4469-0.3894 0.8304 ( 9366 PWs) bands (ev): -53.3135 -53.3135 -30.2073 -30.2073 -29.6060 -29.6060 -29.4768 -29.4767 -9.5344 -9.5344 -8.7911 -8.7911 -8.7875 -8.7872 -1.1626 -1.1626 -1.1526 -1.1180 -1.1180 -1.1043 -0.2428 -0.2428 0.2858 0.3322 0.3322 0.3496 1.5527 1.5527 1.5929 1.5981 2.8533 2.8533 5.4320 5.4339 5.4456 5.4456 5.8235 5.8235 k = 0.4501-0.3842 0.8505 ( 9384 PWs) bands (ev): -53.3126 -53.3126 -30.2112 -30.2112 -29.6101 -29.6101 -29.4753 -29.4752 -9.4859 -9.4859 -8.7729 -8.7729 -8.7697 -8.7694 -1.2536 -1.2536 -1.1700 -1.1374 -1.1373 -1.1223 -0.2010 -0.2010 0.2333 0.2811 0.2811 0.2958 1.5889 1.5889 1.6303 1.6357 2.8799 2.8799 5.3677 5.3693 5.3816 5.3816 5.8769 5.8769 k = 0.4532-0.3791 0.8707 ( 9384 PWs) bands (ev): -53.3117 -53.3117 -30.2151 -30.2151 -29.6139 -29.6139 -29.4737 -29.4737 -9.4387 -9.4387 -8.7554 -8.7554 -8.7526 -8.7522 -1.3445 -1.3445 -1.1858 -1.1553 -1.1553 -1.1390 -0.1564 -0.1564 0.1810 0.2297 0.2297 0.2419 1.6278 1.6278 1.6703 1.6756 2.9058 2.9058 5.3028 5.3042 5.3169 5.3169 5.9286 5.9286 k = 0.4563-0.3739 0.8908 ( 9369 PWs) bands (ev): -53.3109 -53.3109 -30.2188 -30.2188 -29.6175 -29.6175 -29.4723 -29.4722 -9.3930 -9.3930 -8.7386 -8.7386 -8.7361 -8.7358 -1.4334 -1.4334 -1.2000 -1.1717 -1.1717 -1.1542 -0.1109 -0.1109 0.1292 0.1788 0.1789 0.1882 1.6687 1.6687 1.7123 1.7175 2.9306 2.9306 5.2378 5.2389 5.2522 5.2522 5.9785 5.9785 k = 0.4594-0.3687 0.9110 ( 9351 PWs) bands (ev): -53.3101 -53.3101 -30.2224 -30.2224 -29.6208 -29.6208 -29.4709 -29.4708 -9.3490 -9.3490 -8.7225 -8.7225 -8.7204 -8.7201 -1.5192 -1.5192 -1.2126 -1.1867 -1.1867 -1.1681 -0.0656 -0.0656 0.0787 0.1290 0.1290 0.1355 1.7109 1.7109 1.7555 1.7605 2.9544 2.9544 5.1731 5.1740 5.1878 5.1878 6.0262 6.0262 k = 0.4625-0.3635 0.9311 ( 9351 PWs) bands (ev): -53.3093 -53.3093 -30.2259 -30.2259 -29.6238 -29.6238 -29.4696 -29.4696 -9.3069 -9.3069 -8.7074 -8.7074 -8.7056 -8.7053 -1.6010 -1.6010 -1.2235 -1.2002 -1.2002 -1.1806 -0.0214 -0.0214 0.0299 0.0806 0.0806 0.0842 1.7537 1.7537 1.7995 1.8041 2.9770 2.9770 5.1093 5.1101 5.1245 5.1245 6.0714 6.0715 k = 0.4657-0.3583 0.9513 ( 9351 PWs) bands (ev): -53.3086 -53.3086 -30.2291 -30.2291 -29.6265 -29.6265 -29.4684 -29.4684 -9.2671 -9.2671 -8.6931 -8.6931 -8.6916 -8.6913 -1.6782 -1.6782 -1.2328 -1.2122 -1.2122 -1.1917 -0.0167 0.0208 0.0209 0.0346 0.0346 0.0348 1.7966 1.7966 1.8435 1.8478 2.9983 2.9983 5.0470 5.0476 5.0627 5.0627 6.1141 6.1141 k = 0.4688-0.3532 0.9714 ( 9339 PWs) bands (ev): -53.3080 -53.3080 -30.2322 -30.2322 -29.6290 -29.6290 -29.4673 -29.4672 -9.2297 -9.2297 -8.6799 -8.6799 -8.6786 -8.6784 -1.7502 -1.7502 -1.2405 -1.2227 -1.2227 -1.2015 -0.0607 -0.0124 -0.0098 -0.0098 0.0617 0.0617 1.8390 1.8390 1.8869 1.8909 3.0182 3.0182 4.9868 4.9873 5.0031 5.0031 6.1539 6.1539 k = 0.4719-0.3480 0.9916 ( 9339 PWs) bands (ev): -53.3074 -53.3074 -30.2351 -30.2351 -29.6312 -29.6312 -29.4663 -29.4662 -9.1950 -9.1949 -8.6677 -8.6677 -8.6667 -8.6665 -1.8166 -1.8166 -1.2466 -1.2318 -1.2318 -1.2101 -0.1018 -0.0568 -0.0509 -0.0509 0.0994 0.0994 1.8801 1.8801 1.9291 1.9327 3.0365 3.0365 4.9293 4.9297 4.9462 4.9462 6.1906 6.1906 k = 0.4750-0.3428 1.0117 ( 9339 PWs) bands (ev): -53.3068 -53.3068 -30.2377 -30.2377 -29.6332 -29.6332 -29.4654 -29.4653 -9.1632 -9.1631 -8.6566 -8.6566 -8.6559 -8.6556 -1.8771 -1.8771 -1.2513 -1.2396 -1.2396 -1.2175 -0.1394 -0.0981 -0.0889 -0.0889 0.1340 0.1340 1.9193 1.9193 1.9694 1.9727 3.0532 3.0532 4.8752 4.8755 4.8927 4.8927 6.2240 6.2240 k = 0.4782-0.3376 1.0318 ( 9339 PWs) bands (ev): -53.3064 -53.3064 -30.2401 -30.2401 -29.6349 -29.6349 -29.4645 -29.4645 -9.1345 -9.1345 -8.6467 -8.6467 -8.6462 -8.6460 -1.9312 -1.9312 -1.2546 -1.2460 -1.2460 -1.2240 -0.1732 -0.1360 -0.1233 -0.1233 0.1654 0.1654 1.9561 1.9561 2.0072 2.0101 3.0682 3.0682 4.8252 4.8254 4.8433 4.8433 6.2539 6.2539 k = 0.4813-0.3325 1.0520 ( 9345 PWs) bands (ev): -53.3060 -53.3060 -30.2422 -30.2422 -29.6364 -29.6364 -29.4638 -29.4638 -9.1092 -9.1092 -8.6381 -8.6381 -8.6376 -8.6375 -1.9787 -1.9787 -1.2567 -1.2514 -1.2514 -1.2296 -0.2029 -0.1702 -0.1539 -0.1539 0.1932 0.1932 1.9897 1.9897 2.0418 2.0443 3.0813 3.0813 4.7799 4.7800 4.7987 4.7987 6.2802 6.2802 k = 0.4844-0.3273 1.0721 ( 9357 PWs) bands (ev): -53.3056 -53.3056 -30.2439 -30.2439 -29.6377 -29.6377 -29.4632 -29.4632 -9.0874 -9.0874 -8.6307 -8.6306 -8.6303 -8.6302 -2.0193 -2.0193 -1.2577 -1.2556 -1.2556 -1.2344 -0.2281 -0.2002 -0.1803 -0.1803 0.2171 0.2171 2.0195 2.0195 2.0726 2.0747 3.0926 3.0926 4.7401 4.7402 4.7595 4.7595 6.3027 6.3027 k = 0.4875-0.3221 1.0923 ( 9348 PWs) bands (ev): -53.3053 -53.3053 -30.2454 -30.2454 -29.6387 -29.6387 -29.4627 -29.4627 -9.0694 -9.0694 -8.6246 -8.6245 -8.6243 -8.6242 -2.0529 -2.0529 -1.2589 -1.2589 -1.2578 -1.2387 -0.2486 -0.2258 -0.2023 -0.2023 0.2369 0.2369 2.0449 2.0449 2.0989 2.1005 3.1019 3.1019 4.7065 4.7065 4.7265 4.7265 6.3212 6.3212 k = 0.4906-0.3169 1.1124 ( 9354 PWs) bands (ev): -53.3051 -53.3051 -30.2466 -30.2466 -29.6395 -29.6395 -29.4623 -29.4623 -9.0552 -9.0552 -8.6198 -8.6198 -8.6195 -8.6195 -2.0792 -2.0792 -1.2614 -1.2614 -1.2570 -1.2424 -0.2641 -0.2467 -0.2197 -0.2197 0.2525 0.2525 2.0653 2.0653 2.1201 2.1213 3.1093 3.1093 4.6796 4.6796 4.7000 4.7000 6.3358 6.3358 k = 0.4938-0.3117 1.1326 ( 9366 PWs) bands (ev): -53.3049 -53.3049 -30.2474 -30.2474 -29.6401 -29.6401 -29.4620 -29.4620 -9.0449 -9.0449 -8.6164 -8.6164 -8.6161 -8.6161 -2.0981 -2.0981 -1.2630 -1.2630 -1.2557 -1.2458 -0.2744 -0.2627 -0.2322 -0.2322 0.2638 0.2638 2.0803 2.0803 2.1356 2.1365 3.1145 3.1145 4.6599 4.6599 4.6808 4.6808 6.3462 6.3462 k = 0.4969-0.3066 1.1527 ( 9366 PWs) bands (ev): -53.3048 -53.3048 -30.2479 -30.2479 -29.6404 -29.6404 -29.4618 -29.4618 -9.0387 -9.0387 -8.6144 -8.6144 -8.6141 -8.6141 -2.1095 -2.1095 -1.2640 -1.2640 -1.2538 -1.2488 -0.2795 -0.2736 -0.2398 -0.2398 0.2705 0.2705 2.0894 2.0894 2.1452 2.1457 3.1177 3.1177 4.6480 4.6480 4.6690 4.6690 6.3525 6.3525 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0367 -9.0367 -8.6137 -8.6137 -8.6134 -8.6134 -2.1133 -2.1133 -1.2643 -1.2643 -1.2514 -1.2514 -0.2792 -0.2792 -0.2423 -0.2423 0.2728 0.2728 2.0924 2.0924 2.1486 2.1486 3.1187 3.1187 4.6440 4.6440 4.6651 4.6651 6.3546 6.3546 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0367 -9.0367 -8.6137 -8.6137 -8.6134 -8.6134 -2.1133 -2.1133 -1.2643 -1.2643 -1.2514 -1.2514 -0.2792 -0.2792 -0.2423 -0.2423 0.2728 0.2728 2.0924 2.0924 2.1486 2.1486 3.1187 3.1187 4.6440 4.6440 4.6651 4.6651 6.3546 6.3546 k = 0.4901-0.2826 1.1729 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0368 -9.0368 -8.6137 -8.6137 -8.6133 -8.6133 -2.1133 -2.1133 -1.2642 -1.2642 -1.2517 -1.2510 -0.2797 -0.2788 -0.2424 -0.2424 0.2724 0.2725 2.0929 2.0929 2.1490 2.1491 3.1182 3.1183 4.6443 4.6443 4.6654 4.6655 6.3545 6.3545 k = 0.4801-0.2637 1.1729 ( 9376 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0372 -9.0372 -8.6137 -8.6137 -8.6131 -8.6131 -2.1135 -2.1135 -1.2639 -1.2639 -1.2518 -1.2503 -0.2804 -0.2786 -0.2426 -0.2426 0.2714 0.2715 2.0942 2.0942 2.1504 2.1505 3.1168 3.1169 4.6453 4.6453 4.6663 4.6665 6.3544 6.3544 k = 0.4702-0.2449 1.1729 ( 9376 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0378 -9.0378 -8.6137 -8.6137 -8.6127 -8.6127 -2.1139 -2.1138 -1.2634 -1.2634 -1.2517 -1.2494 -0.2813 -0.2786 -0.2430 -0.2429 0.2697 0.2699 2.0962 2.0963 2.1528 2.1529 3.1144 3.1146 4.6469 4.6469 4.6679 4.6682 6.3542 6.3543 k = 0.4602-0.2260 1.1729 ( 9370 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6405 -29.6405 -29.4618 -29.4618 -9.0387 -9.0387 -8.6137 -8.6137 -8.6122 -8.6122 -2.1143 -2.1143 -1.2628 -1.2627 -1.2514 -1.2483 -0.2823 -0.2788 -0.2434 -0.2433 0.2674 0.2677 2.0987 2.0988 2.1563 2.1565 3.1112 3.1114 4.6491 4.6491 4.6701 4.6705 6.3539 6.3540 k = 0.4503-0.2072 1.1729 ( 9364 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6405 -29.6404 -29.4618 -29.4618 -9.0398 -9.0398 -8.6137 -8.6137 -8.6116 -8.6116 -2.1148 -2.1148 -1.2620 -1.2619 -1.2509 -1.2471 -0.2837 -0.2792 -0.2437 -0.2437 0.2645 0.2649 2.1016 2.1016 2.1610 2.1612 3.1072 3.1074 4.6520 4.6520 4.6729 4.6734 6.3535 6.3536 k = 0.4403-0.1884 1.1729 ( 9362 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6404 -29.6404 -29.4618 -29.4618 -9.0411 -9.0411 -8.6138 -8.6138 -8.6109 -8.6109 -2.1154 -2.1154 -1.2610 -1.2609 -1.2502 -1.2456 -0.2852 -0.2799 -0.2440 -0.2439 0.2612 0.2616 2.1045 2.1045 2.1670 2.1672 3.1023 3.1026 4.6554 4.6555 4.6763 4.6769 6.3531 6.3532 k = 0.4304-0.1695 1.1729 ( 9356 PWs) bands (ev): -53.3048 -53.3048 -30.2479 -30.2479 -29.6404 -29.6404 -29.4618 -29.4618 -9.0426 -9.0426 -8.6138 -8.6138 -8.6101 -8.6101 -2.1161 -2.1160 -1.2599 -1.2598 -1.2494 -1.2441 -0.2871 -0.2809 -0.2442 -0.2440 0.2574 0.2579 2.1073 2.1073 2.1742 2.1744 3.0968 3.0972 4.6594 4.6595 4.6803 4.6809 6.3525 6.3527 k = 0.4204-0.1507 1.1729 ( 9357 PWs) bands (ev): -53.3048 -53.3048 -30.2479 -30.2479 -29.6404 -29.6404 -29.4619 -29.4619 -9.0443 -9.0443 -8.6138 -8.6138 -8.6092 -8.6092 -2.1168 -2.1167 -1.2588 -1.2587 -1.2484 -1.2423 -0.2892 -0.2822 -0.2442 -0.2439 0.2533 0.2539 2.1099 2.1100 2.1826 2.1828 3.0907 3.0911 4.6640 4.6641 4.6848 4.6855 6.3519 6.3521 k = 0.4105-0.1319 1.1729 ( 9349 PWs) bands (ev): -53.3048 -53.3048 -30.2478 -30.2478 -29.6403 -29.6403 -29.4619 -29.4619 -9.0462 -9.0462 -8.6139 -8.6138 -8.6083 -8.6083 -2.1174 -2.1174 -1.2576 -1.2574 -1.2473 -1.2405 -0.2915 -0.2837 -0.2440 -0.2435 0.2489 0.2495 2.1122 2.1124 2.1919 2.1921 3.0840 3.0844 4.6690 4.6692 4.6899 4.6906 6.3512 6.3514 k = 0.4005-0.1130 1.1729 ( 9345 PWs) bands (ev): -53.3049 -53.3049 -30.2477 -30.2477 -29.6403 -29.6403 -29.4619 -29.4619 -9.0482 -9.0482 -8.6139 -8.6139 -8.6074 -8.6073 -2.1181 -2.1180 -1.2564 -1.2561 -1.2461 -1.2387 -0.2939 -0.2855 -0.2437 -0.2429 0.2444 0.2450 2.1144 2.1146 2.2018 2.2020 3.0769 3.0774 4.6745 4.6747 4.6954 4.6961 6.3504 6.3506 k = 0.3906-0.0942 1.1729 ( 9347 PWs) bands (ev): -53.3049 -53.3049 -30.2476 -30.2476 -29.6402 -29.6402 -29.4619 -29.4619 -9.0504 -9.0504 -8.6140 -8.6139 -8.6064 -8.6064 -2.1186 -2.1186 -1.2551 -1.2547 -1.2449 -1.2367 -0.2965 -0.2873 -0.2431 -0.2421 0.2396 0.2403 2.1163 2.1167 2.2121 2.2122 3.0695 3.0700 4.6804 4.6807 4.7013 4.7021 6.3495 6.3498 k = 0.3806-0.0753 1.1729 ( 9353 PWs) bands (ev): -53.3049 -53.3049 -30.2476 -30.2475 -29.6401 -29.6401 -29.4620 -29.4620 -9.0526 -9.0526 -8.6140 -8.6140 -8.6055 -8.6055 -2.1191 -2.1191 -1.2539 -1.2533 -1.2437 -1.2348 -0.2990 -0.2892 -0.2424 -0.2410 0.2348 0.2355 2.1182 2.1186 2.2224 2.2226 3.0619 3.0624 4.6868 4.6871 4.7077 4.7084 6.3485 6.3488 k = 0.3707-0.0565 1.1729 ( 9349 PWs) bands (ev): -53.3049 -53.3049 -30.2475 -30.2475 -29.6401 -29.6401 -29.4620 -29.4620 -9.0550 -9.0550 -8.6141 -8.6140 -8.6047 -8.6046 -2.1195 -2.1194 -1.2526 -1.2519 -1.2424 -1.2329 -0.3014 -0.2910 -0.2415 -0.2398 0.2300 0.2306 2.1200 2.1205 2.2325 2.2327 3.0541 3.0546 4.6935 4.6939 4.7144 4.7152 6.3473 6.3477 k = 0.3607-0.0377 1.1729 ( 9345 PWs) bands (ev): -53.3049 -53.3049 -30.2474 -30.2474 -29.6400 -29.6400 -29.4620 -29.4620 -9.0574 -9.0574 -8.6141 -8.6141 -8.6039 -8.6038 -2.1197 -2.1196 -1.2513 -1.2505 -1.2412 -1.2310 -0.3036 -0.2926 -0.2405 -0.2385 0.2251 0.2258 2.1218 2.1224 2.2420 2.2423 3.0463 3.0469 4.7006 4.7011 4.7215 4.7222 6.3461 6.3465 k = 0.3508-0.0188 1.1729 ( 9346 PWs) bands (ev): -53.3050 -53.3050 -30.2472 -30.2472 -29.6399 -29.6399 -29.4621 -29.4621 -9.0599 -9.0599 -8.6142 -8.6141 -8.6032 -8.6031 -2.1197 -2.1197 -1.2501 -1.2491 -1.2401 -1.2292 -0.3055 -0.2939 -0.2395 -0.2371 0.2204 0.2210 2.1236 2.1242 2.2508 2.2511 3.0386 3.0392 4.7079 4.7085 4.7288 4.7295 6.3448 6.3452 k = 0.3408-0.0000 1.1729 ( 9353 PWs) bands (ev): -53.3050 -53.3050 -30.2471 -30.2471 -29.6399 -29.6399 -29.4621 -29.4621 -9.0625 -9.0625 -8.6142 -8.6142 -8.6026 -8.6025 -2.1196 -2.1195 -1.2489 -1.2478 -1.2391 -1.2275 -0.3070 -0.2948 -0.2384 -0.2357 0.2157 0.2163 2.1254 2.1260 2.2586 2.2590 3.0311 3.0317 4.7156 4.7163 4.7365 4.7372 6.3433 6.3437 k = 0.3309 0.0188 1.1729 ( 9337 PWs) bands (ev): -53.3050 -53.3050 -30.2470 -30.2470 -29.6398 -29.6398 -29.4622 -29.4621 -9.0650 -9.0650 -8.6143 -8.6142 -8.6022 -8.6021 -2.1192 -2.1191 -1.2477 -1.2464 -1.2381 -1.2258 -0.3080 -0.2952 -0.2373 -0.2342 0.2111 0.2117 2.1272 2.1279 2.2651 2.2656 3.0238 3.0244 4.7235 4.7242 4.7444 4.7450 6.3418 6.3422 k = 0.3209 0.0377 1.1729 ( 9334 PWs) bands (ev): -53.3050 -53.3050 -30.2469 -30.2469 -29.6397 -29.6397 -29.4622 -29.4622 -9.0676 -9.0676 -8.6143 -8.6143 -8.6019 -8.6018 -2.1185 -2.1185 -1.2465 -1.2451 -1.2373 -1.2243 -0.3085 -0.2951 -0.2362 -0.2328 0.2066 0.2072 2.1291 2.1298 2.2703 2.2708 3.0169 3.0175 4.7316 4.7325 4.7525 4.7531 6.3401 6.3405 k = 0.3110 0.0565 1.1729 ( 9338 PWs) bands (ev): -53.3051 -53.3051 -30.2467 -30.2467 -29.6396 -29.6396 -29.4623 -29.4622 -9.0702 -9.0702 -8.6144 -8.6143 -8.6017 -8.6016 -2.1176 -2.1175 -1.2454 -1.2439 -1.2366 -1.2229 -0.3085 -0.2944 -0.2351 -0.2314 0.2023 0.2028 2.1310 2.1317 2.2739 2.2745 3.0104 3.0110 4.7399 4.7408 4.7607 4.7613 6.3383 6.3387 k = 0.3010 0.0753 1.1729 ( 9350 PWs) bands (ev): -53.3051 -53.3051 -30.2466 -30.2466 -29.6395 -29.6395 -29.4623 -29.4623 -9.0728 -9.0728 -8.6145 -8.6144 -8.6018 -8.6017 -2.1164 -2.1164 -1.2443 -1.2427 -1.2360 -1.2216 -0.3078 -0.2930 -0.2341 -0.2301 0.1981 0.1986 2.1329 2.1337 2.2758 2.2766 3.0044 3.0049 4.7483 4.7494 4.7692 4.7697 6.3364 6.3368 k = 0.2911 0.0942 1.1729 ( 9357 PWs) bands (ev): -53.3051 -53.3051 -30.2464 -30.2464 -29.6394 -29.6394 -29.4624 -29.4623 -9.0754 -9.0754 -8.6145 -8.6145 -8.6020 -8.6019 -2.1149 -2.1149 -1.2433 -1.2416 -1.2356 -1.2204 -0.3064 -0.2909 -0.2331 -0.2288 0.1940 0.1945 2.1350 2.1357 2.2761 2.2769 2.9989 2.9994 4.7568 4.7580 4.7777 4.7781 6.3343 6.3347 k = 0.2811 0.1130 1.1729 ( 9356 PWs) bands (ev): -53.3051 -53.3051 -30.2463 -30.2463 -29.6393 -29.6393 -29.4624 -29.4624 -9.0779 -9.0779 -8.6146 -8.6145 -8.6024 -8.6023 -2.1131 -2.1131 -1.2423 -1.2406 -1.2352 -1.2194 -0.3044 -0.2882 -0.2321 -0.2277 0.1901 0.1905 2.1370 2.1378 2.2746 2.2756 2.9939 2.9944 4.7654 4.7667 4.7862 4.7867 6.3322 6.3325 k = 0.2712 0.1319 1.1729 ( 9360 PWs) bands (ev): -53.3052 -53.3052 -30.2461 -30.2461 -29.6392 -29.6392 -29.4625 -29.4624 -9.0805 -9.0805 -8.6147 -8.6146 -8.6030 -8.6029 -2.1110 -2.1110 -1.2414 -1.2397 -1.2350 -1.2184 -0.3018 -0.2847 -0.2311 -0.2266 0.1863 0.1867 2.1391 2.1398 2.2713 2.2725 2.9896 2.9900 4.7740 4.7753 4.7948 4.7952 6.3299 6.3303 k = 0.2613 0.1507 1.1729 ( 9352 PWs) bands (ev): -53.3052 -53.3052 -30.2459 -30.2459 -29.6390 -29.6390 -29.4625 -29.4625 -9.0830 -9.0830 -8.6148 -8.6147 -8.6037 -8.6036 -2.1085 -2.1085 -1.2405 -1.2388 -1.2348 -1.2175 -0.2986 -0.2806 -0.2301 -0.2256 0.1827 0.1831 2.1412 2.1419 2.2664 2.2677 2.9858 2.9861 4.7826 4.7840 4.8033 4.8037 6.3276 6.3279 k = 0.2513 0.1695 1.1729 ( 9345 PWs) bands (ev): -53.3052 -53.3052 -30.2457 -30.2457 -29.6389 -29.6389 -29.4626 -29.4626 -9.0856 -9.0856 -8.6149 -8.6148 -8.6047 -8.6046 -2.1058 -2.1057 -1.2398 -1.2380 -1.2347 -1.2167 -0.2948 -0.2759 -0.2291 -0.2247 0.1792 0.1795 2.1432 2.1439 2.2599 2.2614 2.9826 2.9829 4.7911 4.7926 4.8118 4.8120 6.3251 6.3254 k = 0.2414 0.1884 1.1729 ( 9343 PWs) bands (ev): -53.3053 -53.3053 -30.2455 -30.2455 -29.6388 -29.6388 -29.4627 -29.4626 -9.0881 -9.0881 -8.6150 -8.6149 -8.6058 -8.6057 -2.1026 -2.1026 -1.2390 -1.2373 -1.2347 -1.2160 -0.2906 -0.2705 -0.2281 -0.2239 0.1758 0.1761 2.1452 2.1458 2.2520 2.2537 2.9799 2.9802 4.7995 4.8010 4.8200 4.8202 6.3226 6.3228 k = 0.2314 0.2072 1.1729 ( 9341 PWs) bands (ev): -53.3053 -53.3053 -30.2453 -30.2453 -29.6387 -29.6387 -29.4627 -29.4627 -9.0906 -9.0906 -8.6151 -8.6150 -8.6071 -8.6070 -2.0992 -2.0992 -1.2384 -1.2366 -1.2347 -1.2153 -0.2860 -0.2646 -0.2268 -0.2231 0.1726 0.1728 2.1469 2.1475 2.2430 2.2448 2.9778 2.9780 4.8077 4.8093 4.8280 4.8282 6.3200 6.3202 k = 0.2215 0.2260 1.1729 ( 9335 PWs) bands (ev): -53.3054 -53.3054 -30.2451 -30.2451 -29.6385 -29.6385 -29.4628 -29.4628 -9.0931 -9.0931 -8.6152 -8.6151 -8.6086 -8.6085 -2.0954 -2.0953 -1.2378 -1.2360 -1.2348 -1.2147 -0.2812 -0.2583 -0.2253 -0.2222 0.1694 0.1697 2.1484 2.1488 2.2330 2.2351 2.9761 2.9763 4.8157 4.8173 4.8357 4.8358 6.3173 6.3174 k = 0.2115 0.2449 1.1729 ( 9337 PWs) bands (ev): -53.3054 -53.3054 -30.2449 -30.2449 -29.6384 -29.6384 -29.4629 -29.4628 -9.0957 -9.0957 -8.6154 -8.6153 -8.6102 -8.6101 -2.0912 -2.0912 -1.2374 -1.2355 -1.2348 -1.2141 -0.2762 -0.2518 -0.2235 -0.2212 0.1664 0.1666 2.1492 2.1496 2.2227 2.2249 2.9749 2.9750 4.8234 4.8250 4.8431 4.8432 6.3145 6.3146 k = 0.2016 0.2637 1.1729 ( 9340 PWs) bands (ev): -53.3054 -53.3054 -30.2447 -30.2447 -29.6382 -29.6382 -29.4629 -29.4629 -9.0982 -9.0982 -8.6155 -8.6154 -8.6119 -8.6118 -2.0867 -2.0867 -1.2372 -1.2351 -1.2348 -1.2136 -0.2714 -0.2452 -0.2212 -0.2199 0.1635 0.1636 2.1491 2.1493 2.2124 2.2150 2.9740 2.9741 4.8308 4.8324 4.8500 4.8501 6.3117 6.3118 k = 0.1916 0.2826 1.1729 ( 9346 PWs) bands (ev): -53.3055 -53.3055 -30.2445 -30.2445 -29.6381 -29.6381 -29.4630 -29.4630 -9.1008 -9.1008 -8.6157 -8.6156 -8.6137 -8.6136 -2.0819 -2.0819 -1.2371 -1.2347 -1.2346 -1.2132 -0.2669 -0.2390 -0.2183 -0.2179 0.1606 0.1607 2.1473 2.1474 2.2033 2.2060 2.9734 2.9735 4.8378 4.8394 4.8566 4.8567 6.3088 6.3089 k = 0.1817 0.3014 1.1729 ( 9359 PWs) bands (ev): -53.3055 -53.3055 -30.2443 -30.2443 -29.6379 -29.6379 -29.4631 -29.4631 -9.1035 -9.1035 -8.6159 -8.6159 -8.6156 -8.6155 -2.0767 -2.0767 -1.2372 -1.2343 -1.2343 -1.2127 -0.2628 -0.2338 -0.2147 -0.2147 0.1579 0.1579 2.1431 2.1431 2.1962 2.1991 2.9730 2.9730 4.8443 4.8459 4.8629 4.8629 6.3059 6.3059 k = 0.1817 0.3014 1.1729 ( 9359 PWs) bands (ev): -53.3055 -53.3055 -30.2443 -30.2443 -29.6379 -29.6379 -29.4631 -29.4631 -9.1035 -9.1035 -8.6159 -8.6159 -8.6156 -8.6155 -2.0767 -2.0767 -1.2372 -1.2343 -1.2343 -1.2127 -0.2628 -0.2338 -0.2147 -0.2147 0.1579 0.1579 2.1431 2.1431 2.1962 2.1991 2.9730 2.9730 4.8443 4.8459 4.8629 4.8629 6.3059 6.3059 k = 0.1785 0.2962 1.1527 ( 9356 PWs) bands (ev): -53.3053 -53.3053 -30.2457 -30.2457 -29.6389 -29.6389 -29.4626 -29.4626 -9.0875 -9.0875 -8.6093 -8.6093 -8.6090 -8.6090 -2.1086 -2.1086 -1.2361 -1.2361 -1.2355 -1.2154 -0.2857 -0.2619 -0.2390 -0.2390 0.1742 0.1742 2.1787 2.1787 2.2328 2.2354 2.9743 2.9743 4.8057 4.8074 4.8251 4.8251 6.3237 6.3237 k = 0.1754 0.2910 1.1324 ( 9347 PWs) bands (ev): -53.3050 -53.3050 -30.2468 -30.2468 -29.6396 -29.6396 -29.4622 -29.4622 -9.0754 -9.0754 -8.6041 -8.6040 -8.6038 -8.6037 -2.1330 -2.1330 -1.2372 -1.2372 -1.2332 -1.2179 -0.3035 -0.2853 -0.2587 -0.2587 0.1861 0.1861 2.2099 2.2099 2.2651 2.2673 2.9733 2.9733 4.7731 4.7749 4.7933 4.7933 6.3375 6.3375 k = 0.1723 0.2858 1.1122 ( 9329 PWs) bands (ev): -53.3049 -53.3049 -30.2476 -30.2476 -29.6402 -29.6402 -29.4620 -29.4620 -9.0673 -9.0673 -8.6001 -8.6001 -8.5998 -8.5998 -2.1498 -2.1498 -1.2377 -1.2377 -1.2305 -1.2201 -0.3159 -0.3037 -0.2735 -0.2735 0.1935 0.1935 2.2362 2.2362 2.2924 2.2942 2.9699 2.9699 4.7472 4.7491 4.7681 4.7681 6.3473 6.3473 k = 0.1691 0.2806 1.0920 ( 9323 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6404 -29.6404 -29.4618 -29.4618 -9.0634 -9.0634 -8.5975 -8.5975 -8.5972 -8.5972 -2.1591 -2.1591 -1.2377 -1.2377 -1.2275 -1.2224 -0.3228 -0.3168 -0.2831 -0.2831 0.1963 0.1963 2.2571 2.2571 2.3142 2.3155 2.9642 2.9642 4.7285 4.7306 4.7500 4.7500 6.3531 6.3531 k = 0.1660 0.2754 1.0718 ( 9323 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0636 -9.0636 -8.5963 -8.5963 -8.5960 -8.5959 -2.1606 -2.1606 -1.2374 -1.2374 -1.2247 -1.2243 -0.3244 -0.3240 -0.2874 -0.2874 0.1945 0.1945 2.2722 2.2722 2.3300 2.3309 2.9561 2.9561 4.7176 4.7196 4.7394 4.7394 6.3549 6.3549 k = 0.1629 0.2702 1.0516 ( 9323 PWs) bands (ev): -53.3048 -53.3048 -30.2478 -30.2478 -29.6403 -29.6403 -29.4619 -29.4619 -9.0681 -9.0681 -8.5964 -8.5964 -8.5961 -8.5961 -2.1545 -2.1545 -1.2368 -1.2368 -1.2270 -1.2212 -0.3264 -0.3197 -0.2865 -0.2865 0.1880 0.1880 2.2813 2.2813 2.3395 2.3400 2.9457 2.9457 4.7146 4.7167 4.7366 4.7366 6.3526 6.3526 k = 0.1597 0.2650 1.0313 ( 9311 PWs) bands (ev): -53.3049 -53.3049 -30.2473 -30.2473 -29.6400 -29.6400 -29.4621 -29.4620 -9.0766 -9.0766 -8.5979 -8.5978 -8.5976 -8.5975 -2.1407 -2.1407 -1.2359 -1.2359 -1.2293 -1.2182 -0.3228 -0.3098 -0.2802 -0.2802 0.1771 0.1771 2.2843 2.2843 2.3428 2.3428 2.9330 2.9330 4.7196 4.7218 4.7417 4.7417 6.3464 6.3464 k = 0.1566 0.2598 1.0111 ( 9311 PWs) bands (ev): -53.3051 -53.3051 -30.2464 -30.2464 -29.6393 -29.6393 -29.4624 -29.4624 -9.0892 -9.0892 -8.6007 -8.6006 -8.6004 -8.6004 -2.1195 -2.1195 -1.2347 -1.2347 -1.2315 -1.2152 -0.3136 -0.2945 -0.2687 -0.2687 0.1617 0.1617 2.2811 2.2811 2.3393 2.3398 2.9180 2.9180 4.7327 4.7349 4.7546 4.7546 6.3361 6.3361 k = 0.1535 0.2546 0.9909 ( 9314 PWs) bands (ev): -53.3054 -53.3054 -30.2451 -30.2451 -29.6385 -29.6385 -29.4628 -29.4628 -9.1058 -9.1058 -8.6048 -8.6048 -8.6046 -8.6045 -2.0908 -2.0908 -1.2334 -1.2330 -1.2330 -1.2122 -0.2988 -0.2740 -0.2521 -0.2521 0.1420 0.1420 2.2721 2.2721 2.3297 2.3307 2.9008 2.9008 4.7536 4.7558 4.7752 4.7752 6.3220 6.3220 k = 0.1503 0.2494 0.9707 ( 9326 PWs) bands (ev): -53.3057 -53.3057 -30.2436 -30.2436 -29.6374 -29.6374 -29.4633 -29.4633 -9.1262 -9.1262 -8.6103 -8.6103 -8.6100 -8.6099 -2.0550 -2.0550 -1.2348 -1.2309 -1.2309 -1.2092 -0.2788 -0.2486 -0.2307 -0.2307 0.1181 0.1181 2.2576 2.2576 2.3145 2.3160 2.8815 2.8815 4.7819 4.7840 4.8029 4.8029 6.3040 6.3040 k = 0.1472 0.2442 0.9504 ( 9332 PWs) bands (ev): -53.3060 -53.3060 -30.2417 -30.2417 -29.6361 -29.6361 -29.4640 -29.4639 -9.1503 -9.1503 -8.6171 -8.6171 -8.6167 -8.6165 -2.0122 -2.0122 -1.2356 -1.2282 -1.2282 -1.2060 -0.2538 -0.2186 -0.2045 -0.2045 0.0904 0.0904 2.2381 2.2381 2.2941 2.2961 2.8601 2.8601 4.8170 4.8192 4.8374 4.8374 6.2823 6.2823 k = 0.1441 0.2390 0.9302 ( 9344 PWs) bands (ev): -53.3065 -53.3065 -30.2395 -30.2395 -29.6346 -29.6346 -29.4647 -29.4647 -9.1779 -9.1779 -8.6252 -8.6252 -8.6246 -8.6244 -1.9626 -1.9626 -1.2356 -1.2247 -1.2247 -1.2024 -0.2240 -0.1843 -0.1740 -0.1740 0.0590 0.0590 2.2142 2.2142 2.2692 2.2717 2.8369 2.8369 4.8583 4.8605 4.8781 4.8781 6.2570 6.2570 k = 0.1410 0.2338 0.9100 ( 9332 PWs) bands (ev): -53.3070 -53.3070 -30.2371 -30.2371 -29.6328 -29.6328 -29.4656 -29.4655 -9.2087 -9.2087 -8.6344 -8.6344 -8.6336 -8.6334 -1.9067 -1.9067 -1.2346 -1.2203 -1.2203 -1.1983 -0.1898 -0.1460 -0.1395 -0.1395 0.0244 0.0244 2.1864 2.1864 2.2404 2.2434 2.8118 2.8118 4.9051 4.9074 4.9242 4.9242 6.2282 6.2282 k = 0.1378 0.2286 0.8898 ( 9332 PWs) bands (ev): -53.3075 -53.3075 -30.2344 -30.2344 -29.6307 -29.6307 -29.4665 -29.4665 -9.2426 -9.2426 -8.6449 -8.6449 -8.6438 -8.6436 -1.8448 -1.8448 -1.2325 -1.2150 -1.2150 -1.1934 -0.1517 -0.1041 -0.1012 -0.1012 -0.0133 -0.0133 2.1555 2.1555 2.2084 2.2119 2.7850 2.7850 4.9568 4.9591 4.9751 4.9751 6.1961 6.1961 k = 0.1347 0.2234 0.8696 ( 9314 PWs) bands (ev): -53.3081 -53.3081 -30.2315 -30.2315 -29.6284 -29.6284 -29.4676 -29.4675 -9.2794 -9.2794 -8.6564 -8.6564 -8.6551 -8.6549 -1.7772 -1.7772 -1.2290 -1.2085 -1.2085 -1.1876 -0.1099 -0.0603 -0.0602 -0.0590 -0.0528 -0.0527 2.1221 2.1221 2.1739 2.1779 2.7567 2.7567 5.0127 5.0150 5.0302 5.0302 6.1608 6.1608 k = 0.1316 0.2182 0.8493 ( 9311 PWs) bands (ev): -53.3088 -53.3088 -30.2283 -30.2283 -29.6258 -29.6258 -29.4687 -29.4686 -9.3187 -9.3187 -8.6690 -8.6690 -8.6674 -8.6672 -1.7045 -1.7045 -1.2243 -1.2008 -1.2008 -1.1809 -0.0959 -0.0959 -0.0649 -0.0147 -0.0147 -0.0111 2.0869 2.0869 2.1375 2.1420 2.7269 2.7269 5.0719 5.0744 5.0887 5.0887 6.1226 6.1226 k = 0.1284 0.2131 0.8291 ( 9311 PWs) bands (ev): -53.3095 -53.3095 -30.2250 -30.2250 -29.6230 -29.6230 -29.4699 -29.4699 -9.3604 -9.3604 -8.6826 -8.6826 -8.6807 -8.6804 -1.6274 -1.6274 -1.2180 -1.1919 -1.1919 -1.1730 -0.1395 -0.1395 -0.0171 0.0326 0.0326 0.0394 2.0504 2.0504 2.0999 2.1048 2.6958 2.6958 5.1340 5.1365 5.1501 5.1501 6.0816 6.0816 k = 0.1253 0.2079 0.8089 ( 9317 PWs) bands (ev): -53.3103 -53.3103 -30.2215 -30.2215 -29.6199 -29.6199 -29.4713 -29.4712 -9.4042 -9.4042 -8.6971 -8.6971 -8.6949 -8.6946 -1.5465 -1.5465 -1.2103 -1.1816 -1.1816 -1.1640 -0.1839 -0.1839 0.0332 0.0822 0.0822 0.0920 2.0134 2.0134 2.0616 2.0670 2.6635 2.6635 5.1982 5.2009 5.2136 5.2136 6.0381 6.0381 k = 0.1222 0.2027 0.7887 ( 9299 PWs) bands (ev): -53.3111 -53.3111 -30.2178 -30.2178 -29.6166 -29.6166 -29.4727 -29.4726 -9.4499 -9.4499 -8.7125 -8.7125 -8.7099 -8.7096 -1.4628 -1.4628 -1.2011 -1.1701 -1.1701 -1.1537 -0.2280 -0.2280 0.0855 0.1338 0.1338 0.1463 1.9762 1.9762 2.0233 2.0291 2.6302 2.6302 5.2640 5.2668 5.2788 5.2788 5.9922 5.9922 k = 0.1190 0.1975 0.7684 ( 9302 PWs) bands (ev): -53.3119 -53.3119 -30.2140 -30.2140 -29.6129 -29.6129 -29.4741 -29.4740 -9.4971 -9.4971 -8.7287 -8.7286 -8.7257 -8.7254 -1.3778 -1.3778 -1.1904 -1.1572 -1.1572 -1.1422 -0.2704 -0.2704 0.1394 0.1868 0.1868 0.2020 1.9396 1.9396 1.9856 1.9918 2.5959 2.5959 5.3308 5.3338 5.3451 5.3451 5.9443 5.9443 k = 0.1159 0.1923 0.7482 ( 9296 PWs) bands (ev): -53.3128 -53.3128 -30.2102 -30.2102 -29.6090 -29.6090 -29.4757 -29.4756 -9.5457 -9.5457 -8.7455 -8.7455 -8.7422 -8.7419 -1.2935 -1.2935 -1.1782 -1.1430 -1.1430 -1.1294 -0.3092 -0.3092 0.1946 0.2410 0.2410 0.2586 1.9040 1.9040 1.9488 1.9553 2.5610 2.5610 5.3981 5.4013 5.4118 5.4118 5.8945 5.8945 k = 0.1128 0.1871 0.7280 ( 9296 PWs) bands (ev): -53.3138 -53.3138 -30.2062 -30.2062 -29.6049 -29.6049 -29.4773 -29.4772 -9.5955 -9.5955 -8.7630 -8.7630 -8.7593 -8.7590 -1.2127 -1.2127 -1.1646 -1.1276 -1.1276 -1.1154 -0.3413 -0.3413 0.2505 0.2958 0.2958 0.3157 1.8700 1.8700 1.9136 1.9204 2.5254 2.5254 5.4655 5.4689 5.4787 5.4787 5.8431 5.8431 k = 0.1096 0.1819 0.7078 ( 9323 PWs) bands (ev): -53.3147 -53.3147 -30.2022 -30.2022 -29.6004 -29.6004 -29.4789 -29.4788 -9.6462 -9.6462 -8.7811 -8.7811 -8.7770 -8.7767 -1.1496 -1.1399 -1.1399 -1.1109 -1.1109 -1.1003 -0.3624 -0.3624 0.3068 0.3507 0.3507 0.3730 1.8379 1.8379 1.8805 1.8874 2.4893 2.4893 5.5324 5.5360 5.5451 5.5451 5.7903 5.7903 k = 0.1065 0.1767 0.6876 ( 9326 PWs) bands (ev): -53.3157 -53.3157 -30.1982 -30.1982 -29.5957 -29.5957 -29.4807 -29.4806 -9.6975 -9.6975 -8.7997 -8.7997 -8.7952 -8.7949 -1.1334 -1.0935 -1.0935 -1.0840 -1.0808 -1.0807 -0.3667 -0.3666 0.3630 0.4055 0.4055 0.4298 1.8085 1.8085 1.8499 1.8568 2.4529 2.4529 5.5984 5.6023 5.6106 5.6106 5.7363 5.7363 k = 0.1034 0.1715 0.6673 ( 9338 PWs) bands (ev): -53.3168 -53.3168 -30.1942 -30.1942 -29.5907 -29.5907 -29.4824 -29.4823 -9.7494 -9.7494 -8.8186 -8.8186 -8.8137 -8.8135 -1.1161 -1.0749 -1.0749 -1.0668 -1.0419 -1.0419 -0.3479 -0.3479 0.4188 0.4595 0.4595 0.4858 1.7820 1.7820 1.8222 1.8289 2.4162 2.4162 5.6631 5.6674 5.6724 5.6724 5.6838 5.6838 k = 0.1002 0.1663 0.6471 ( 9338 PWs) bands (ev): -53.3178 -53.3178 -30.1902 -30.1902 -29.5854 -29.5854 -29.4842 -29.4841 -9.8015 -9.8015 -8.8379 -8.8379 -8.8326 -8.8324 -1.0977 -1.0558 -1.0557 -1.0488 -1.0262 -1.0261 -0.3026 -0.3026 0.4735 0.5122 0.5122 0.5405 1.7589 1.7589 1.7980 1.8043 2.3794 2.3794 5.6250 5.6250 5.7260 5.7308 5.7380 5.7380 k = 0.0971 0.1611 0.6269 ( 9350 PWs) bands (ev): -53.3189 -53.3189 -30.1863 -30.1863 -29.5799 -29.5799 -29.4861 -29.4860 -9.8538 -9.8538 -8.8575 -8.8575 -8.8518 -8.8515 -1.0785 -1.0401 -1.0399 -1.0300 -1.0285 -1.0283 -0.2324 -0.2324 0.5269 0.5633 0.5633 0.5933 1.7398 1.7398 1.7778 1.7833 2.3427 2.3427 5.5687 5.5687 5.7869 5.7921 5.7985 5.7985 k = 0.0940 0.1559 0.6067 ( 9362 PWs) bands (ev): -53.3200 -53.3200 -30.1824 -30.1824 -29.5742 -29.5742 -29.4879 -29.4878 -9.9060 -9.9059 -8.8772 -8.8772 -8.8711 -8.8709 -1.0587 -1.0584 -1.0583 -1.0131 -1.0130 -1.0107 -0.1423 -0.1423 0.5785 0.6123 0.6123 0.6438 1.7249 1.7249 1.7617 1.7663 2.3061 2.3061 5.5118 5.5118 5.8452 5.8511 5.8565 5.8565 k = 0.0908 0.1507 0.5864 ( 9350 PWs) bands (ev): -53.3211 -53.3211 -30.1786 -30.1786 -29.5682 -29.5682 -29.4898 -29.4897 -9.9579 -9.9579 -8.8970 -8.8970 -8.8906 -8.8903 -1.0934 -1.0934 -1.0382 -0.9925 -0.9924 -0.9910 -0.0376 -0.0376 0.6279 0.6587 0.6587 0.6916 1.7145 1.7145 1.7503 1.7534 2.2697 2.2697 5.4546 5.4546 5.9006 5.9071 5.9115 5.9115 k = 0.0877 0.1455 0.5662 ( 9362 PWs) bands (ev): -53.3222 -53.3222 -30.1749 -30.1749 -29.5621 -29.5621 -29.4917 -29.4916 -10.0094 -10.0094 -8.9169 -8.9169 -8.9100 -8.9098 -1.1364 -1.1364 -1.0174 -0.9713 -0.9713 -0.9711 0.0776 0.0776 0.6749 0.7023 0.7023 0.7364 1.7088 1.7088 1.7436 1.7448 2.2337 2.2337 5.3973 5.3973 5.9526 5.9599 5.9633 5.9633 k = 0.0846 0.1403 0.5460 ( 9356 PWs) bands (ev): -53.3233 -53.3233 -30.1714 -30.1714 -29.5557 -29.5557 -29.4937 -29.4935 -10.0603 -10.0603 -8.9367 -8.9367 -8.9295 -8.9293 -1.1843 -1.1843 -0.9965 -0.9512 -0.9502 -0.9502 0.2003 0.2003 0.7192 0.7429 0.7429 0.7779 1.7079 1.7079 1.7407 1.7419 2.1981 2.1981 5.3399 5.3399 6.0008 6.0090 6.0112 6.0112 k = 0.0814 0.1351 0.5258 ( 9350 PWs) bands (ev): -53.3244 -53.3244 -30.1679 -30.1679 -29.5492 -29.5492 -29.4956 -29.4955 -10.1105 -10.1105 -8.9565 -8.9565 -8.9488 -8.9486 -1.2351 -1.2351 -0.9756 -0.9314 -0.9292 -0.9292 0.3285 0.3285 0.7608 0.7805 0.7805 0.8161 1.7116 1.7116 1.7409 1.7449 2.1631 2.1631 5.2826 5.2826 6.0447 6.0539 6.0548 6.0548 k = 0.0783 0.1299 0.5056 ( 9332 PWs) bands (ev): -53.3255 -53.3255 -30.1646 -30.1646 -29.5425 -29.5425 -29.4975 -29.4974 -10.1599 -10.1599 -8.9760 -8.9760 -8.9680 -8.9678 -1.2876 -1.2875 -0.9549 -0.9120 -0.9086 -0.9086 0.4610 0.4610 0.7998 0.8153 0.8153 0.8511 1.7197 1.7197 1.7452 1.7524 2.1288 2.1288 5.2255 5.2255 6.0840 6.0938 6.0938 6.0943 k = 0.0752 0.1247 0.4853 ( 9341 PWs) bands (ev): -53.3266 -53.3266 -30.1615 -30.1615 -29.5358 -29.5358 -29.4994 -29.4993 -10.2083 -10.2083 -8.9953 -8.9953 -8.9870 -8.9868 -1.3408 -1.3408 -0.9346 -0.8932 -0.8886 -0.8886 0.5966 0.5966 0.8363 0.8475 0.8475 0.8832 1.7316 1.7316 1.7533 1.7639 2.0952 2.0952 5.1686 5.1686 6.1181 6.1278 6.1278 6.1298 k = 0.0720 0.1195 0.4651 ( 9335 PWs) bands (ev): -53.3277 -53.3277 -30.1585 -30.1585 -29.5289 -29.5289 -29.5013 -29.5011 -10.2556 -10.2556 -9.0143 -9.0143 -9.0056 -9.0055 -1.3941 -1.3941 -0.9150 -0.8750 -0.8694 -0.8694 0.7346 0.7346 0.8707 0.8776 0.8776 0.9129 1.7466 1.7466 1.7645 1.7787 2.0624 2.0624 5.1120 5.1120 6.1470 6.1565 6.1565 6.1600 k = 0.0689 0.1143 0.4449 ( 9335 PWs) bands (ev): -53.3288 -53.3288 -30.1556 -30.1556 -29.5220 -29.5220 -29.5031 -29.5030 -10.3016 -10.3016 -9.0330 -9.0330 -9.0239 -9.0238 -1.4470 -1.4470 -0.8960 -0.8577 -0.8510 -0.8510 0.8738 0.8738 0.9034 0.9068 0.9068 0.9406 1.7641 1.7641 1.7782 1.7961 2.0305 2.0305 5.0557 5.0557 6.1706 6.1800 6.1800 6.1849 k = 0.0658 0.1091 0.4247 ( 9329 PWs) bands (ev): -53.3299 -53.3299 -30.1529 -30.1529 -29.5151 -29.5151 -29.5049 -29.5048 -10.3464 -10.3464 -9.0512 -9.0512 -9.0418 -9.0417 -1.4991 -1.4991 -0.8780 -0.8414 -0.8338 -0.8338 0.9329 0.9329 0.9349 0.9671 1.0163 1.0164 1.7832 1.7832 1.7938 1.8152 1.9996 1.9996 4.9998 4.9998 6.1891 6.1985 6.1985 6.2046 k = 0.0626 0.1039 0.4044 ( 9329 PWs) bands (ev): -53.3309 -53.3309 -30.1504 -30.1504 -29.5081 -29.5081 -29.5067 -29.5066 -10.3897 -10.3897 -9.0689 -9.0689 -9.0593 -9.0591 -1.5501 -1.5501 -0.8610 -0.8262 -0.8178 -0.8178 0.9601 0.9601 0.9657 0.9929 1.1581 1.1581 1.8031 1.8031 1.8104 1.8353 1.9699 1.9699 4.9443 4.9443 6.2028 6.2123 6.2123 6.2194 k = 0.0595 0.0987 0.3842 ( 9335 PWs) bands (ev): -53.3319 -53.3319 -30.1481 -30.1481 -29.5085 -29.5084 -29.5013 -29.5013 -10.4315 -10.4315 -9.0861 -9.0861 -9.0762 -9.0761 -1.5998 -1.5998 -0.8452 -0.8122 -0.8030 -0.8030 0.9872 0.9873 0.9963 1.0185 1.3002 1.3003 1.8229 1.8229 1.8273 1.8553 1.9414 1.9414 4.8891 4.8891 6.2123 6.2220 6.2220 6.2299 k = 0.0564 0.0935 0.3640 ( 9341 PWs) bands (ev): -53.3329 -53.3329 -30.1459 -30.1459 -29.5102 -29.5101 -29.4945 -29.4945 -10.4716 -10.4716 -9.1028 -9.1028 -9.0925 -9.0924 -1.6478 -1.6478 -0.8306 -0.7995 -0.7896 -0.7896 1.0149 1.0149 1.0271 1.0444 1.4422 1.4422 1.8418 1.8418 1.8438 1.8747 1.9144 1.9144 4.8342 4.8342 6.2184 6.2284 6.2284 6.2366 k = 0.0532 0.0883 0.3438 ( 9329 PWs) bands (ev): -53.3339 -53.3339 -30.1438 -30.1438 -29.5118 -29.5117 -29.4878 -29.4878 -10.5101 -10.5101 -9.1188 -9.1188 -9.1082 -9.1082 -1.6942 -1.6942 -0.8172 -0.7881 -0.7775 -0.7775 1.0434 1.0434 1.0584 1.0711 1.5830 1.5831 1.8578 1.8578 1.8592 1.8908 1.8909 1.8927 4.7795 4.7795 6.2216 6.2321 6.2321 6.2402 k = 0.0501 0.0831 0.3236 ( 9329 PWs) bands (ev): -53.3348 -53.3348 -30.1419 -30.1419 -29.5134 -29.5133 -29.4812 -29.4812 -10.5468 -10.5468 -9.1341 -9.1341 -9.1233 -9.1232 -1.7385 -1.7385 -0.8052 -0.7780 -0.7668 -0.7668 1.0731 1.0731 1.0905 1.0989 1.7207 1.7208 1.8563 1.8563 1.8731 1.8865 1.8865 1.9087 4.7250 4.7250 6.2226 6.2336 6.2336 6.2415 k = 0.0470 0.0779 0.3033 ( 9329 PWs) bands (ev): -53.3357 -53.3357 -30.1402 -30.1402 -29.5149 -29.5148 -29.4749 -29.4749 -10.5816 -10.5816 -9.1487 -9.1487 -9.1377 -9.1376 -1.7808 -1.7808 -0.7944 -0.7692 -0.7575 -0.7575 1.1041 1.1041 1.1237 1.1278 1.8264 1.8265 1.8521 1.8522 1.8848 1.9144 1.9145 1.9223 4.6705 4.6705 6.2221 6.2336 6.2336 6.2408 k = 0.0439 0.0727 0.2831 ( 9311 PWs) bands (ev): -53.3365 -53.3365 -30.1386 -30.1386 -29.5163 -29.5162 -29.4688 -29.4688 -10.6145 -10.6145 -9.1625 -9.1625 -9.1513 -9.1512 -1.8209 -1.8209 -0.7849 -0.7616 -0.7495 -0.7495 1.1365 1.1365 1.1579 1.1581 1.8114 1.8114 1.8900 1.8900 1.8940 1.9331 2.0182 2.0183 4.6159 4.6159 6.2204 6.2325 6.2325 6.2389 k = 0.0407 0.0676 0.2629 ( 9305 PWs) bands (ev): -53.3373 -53.3373 -30.1372 -30.1372 -29.5177 -29.5176 -29.4629 -29.4629 -10.6454 -10.6454 -9.1756 -9.1756 -9.1641 -9.1641 -1.8587 -1.8587 -0.7765 -0.7552 -0.7426 -0.7426 1.1702 1.1702 1.1898 1.1932 1.7911 1.7911 1.9004 1.9013 1.9014 1.9407 2.1501 2.1502 4.5610 4.5611 6.2179 6.2306 6.2306 6.2359 k = 0.0376 0.0624 0.2427 ( 9305 PWs) bands (ev): -53.3381 -53.3381 -30.1359 -30.1359 -29.5190 -29.5189 -29.4573 -29.4573 -10.6743 -10.6743 -9.1878 -9.1878 -9.1761 -9.1761 -1.8941 -1.8941 -0.7693 -0.7499 -0.7369 -0.7369 1.2053 1.2053 1.2227 1.2297 1.7716 1.7717 1.9039 1.9066 1.9066 1.9450 2.2831 2.2831 4.5058 4.5058 6.2150 6.2282 6.2282 6.2323 k = 0.0345 0.0572 0.2224 ( 9299 PWs) bands (ev): -53.3388 -53.3388 -30.1347 -30.1347 -29.5201 -29.5201 -29.4520 -29.4520 -10.7010 -10.7010 -9.1992 -9.1992 -9.1873 -9.1873 -1.9269 -1.9269 -0.7631 -0.7456 -0.7322 -0.7322 1.2415 1.2415 1.2569 1.2670 1.7536 1.7536 1.9042 1.9077 1.9077 1.9459 2.4141 2.4141 4.4500 4.4500 6.2118 6.2255 6.2255 6.2282 k = 0.0313 0.0520 0.2022 ( 9284 PWs) bands (ev): -53.3394 -53.3394 -30.1336 -30.1336 -29.5213 -29.5212 -29.4471 -29.4471 -10.7256 -10.7256 -9.2096 -9.2096 -9.1976 -9.1976 -1.9572 -1.9572 -0.7578 -0.7421 -0.7284 -0.7284 1.2787 1.2787 1.2920 1.3051 1.7369 1.7369 1.9013 1.9050 1.9051 1.9433 2.5424 2.5424 4.3935 4.3935 6.2086 6.2227 6.2227 6.2239 k = 0.0282 0.0468 0.1820 ( 9284 PWs) bands (ev): -53.3400 -53.3400 -30.1327 -30.1327 -29.5223 -29.5222 -29.4426 -29.4426 -10.7480 -10.7480 -9.2192 -9.2192 -9.2070 -9.2070 -1.9847 -1.9847 -0.7534 -0.7394 -0.7254 -0.7254 1.3166 1.3166 1.3280 1.3438 1.7217 1.7218 1.8952 1.8989 1.8989 1.9372 2.6672 2.6672 4.3360 4.3360 6.2054 6.2196 6.2198 6.2198 k = 0.0251 0.0416 0.1618 ( 9302 PWs) bands (ev): -53.3405 -53.3405 -30.1319 -30.1319 -29.5232 -29.5231 -29.4384 -29.4384 -10.7681 -10.7681 -9.2278 -9.2278 -9.2155 -9.2155 -2.0096 -2.0096 -0.7497 -0.7375 -0.7231 -0.7231 1.3549 1.3549 1.3644 1.3827 1.7082 1.7082 1.8861 1.8893 1.8893 1.9277 2.7882 2.7882 4.2774 4.2774 6.2024 6.2153 6.2170 6.2170 k = 0.0219 0.0364 0.1416 ( 9296 PWs) bands (ev): -53.3410 -53.3410 -30.1311 -30.1311 -29.5240 -29.5239 -29.4347 -29.4347 -10.7860 -10.7860 -9.2354 -9.2354 -9.2230 -9.2230 -2.0316 -2.0316 -0.7467 -0.7361 -0.7213 -0.7213 1.3934 1.3934 1.4011 1.4214 1.6962 1.6962 1.8742 1.8765 1.8765 1.9150 2.9047 2.9047 4.2176 4.2176 6.1996 6.2112 6.2143 6.2143 k = 0.0188 0.0312 0.1213 ( 9266 PWs) bands (ev): -53.3414 -53.3414 -30.1305 -30.1305 -29.5247 -29.5247 -29.4315 -29.4315 -10.8015 -10.8015 -9.2421 -9.2421 -9.2296 -9.2296 -2.0508 -2.0508 -0.7441 -0.7351 -0.7200 -0.7200 1.4315 1.4315 1.4375 1.4596 1.6858 1.6858 1.8598 1.8607 1.8608 1.8994 3.0162 3.0162 4.1567 4.1567 6.1972 6.2073 6.2119 6.2119 k = 0.0157 0.0260 0.1011 ( 9272 PWs) bands (ev): -53.3418 -53.3418 -30.1300 -30.1300 -29.5253 -29.5253 -29.4287 -29.4287 -10.8147 -10.8147 -9.2478 -9.2478 -9.2352 -9.2352 -2.0672 -2.0672 -0.7420 -0.7346 -0.7191 -0.7191 1.4686 1.4686 1.4733 1.4964 1.6772 1.6773 1.8425 1.8425 1.8434 1.8813 3.1218 3.1218 4.0949 4.0949 6.1952 6.2037 6.2098 6.2098 k = 0.0125 0.0208 0.0809 ( 9260 PWs) bands (ev): -53.3421 -53.3421 -30.1296 -30.1296 -29.5258 -29.5258 -29.4264 -29.4264 -10.8256 -10.8256 -9.2524 -9.2524 -9.2398 -9.2398 -2.0806 -2.0806 -0.7403 -0.7344 -0.7184 -0.7184 1.5041 1.5041 1.5077 1.5311 1.6705 1.6705 1.8223 1.8223 1.8259 1.8611 3.2204 3.2204 4.0329 4.0329 6.1937 6.2006 6.2079 6.2079 k = 0.0094 0.0156 0.0607 ( 9260 PWs) bands (ev): -53.3423 -53.3423 -30.1293 -30.1293 -29.5262 -29.5262 -29.4246 -29.4246 -10.8340 -10.8340 -9.2561 -9.2561 -9.2433 -9.2433 -2.0910 -2.0910 -0.7389 -0.7345 -0.7180 -0.7180 1.5365 1.5366 1.5398 1.5621 1.6658 1.6658 1.8012 1.8012 1.8087 1.8398 3.3098 3.3098 3.9724 3.9724 6.1927 6.1979 6.2065 6.2065 k = 0.0063 0.0104 0.0404 ( 9263 PWs) bands (ev): -53.3425 -53.3425 -30.1291 -30.1291 -29.5265 -29.5264 -29.4233 -29.4233 -10.8401 -10.8401 -9.2587 -9.2587 -9.2459 -9.2459 -2.0985 -2.0985 -0.7377 -0.7348 -0.7177 -0.7177 1.5640 1.5640 1.5681 1.5868 1.6634 1.6635 1.7810 1.7810 1.7942 1.8188 3.3860 3.3860 3.9172 3.9172 6.1922 6.1956 6.2054 6.2054 k = 0.0031 0.0052 0.0202 ( 9269 PWs) bands (ev): -53.3425 -53.3425 -30.1289 -30.1289 -29.5266 -29.5266 -29.4225 -29.4225 -10.8437 -10.8437 -9.2602 -9.2602 -9.2474 -9.2474 -2.1030 -2.1030 -0.7367 -0.7353 -0.7176 -0.7176 1.5830 1.5830 1.5904 1.6016 1.6633 1.6633 1.7650 1.7650 1.7862 1.8004 3.4409 3.4409 3.8750 3.8750 6.1922 6.1939 6.2048 6.2048 k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8449 -10.8449 -9.2607 -9.2607 -9.2480 -9.2480 -2.1045 -2.1045 -0.7359 -0.7359 -0.7175 -0.7175 1.5899 1.5899 1.6027 1.6027 1.6638 1.6638 1.7586 1.7586 1.7883 1.7883 3.4618 3.4618 3.8583 3.8583 6.1928 6.1928 6.2046 6.2046 k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8449 -10.8449 -9.2607 -9.2607 -9.2480 -9.2480 -2.1045 -2.1045 -0.7359 -0.7359 -0.7175 -0.7175 1.5899 1.5899 1.6027 1.6027 1.6638 1.6638 1.7586 1.7586 1.7883 1.7883 3.4618 3.4618 3.8583 3.8583 6.1928 6.1928 6.2046 6.2046 k = 0.0179-0.0108-0.0000 ( 9285 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8447 -10.8447 -9.2609 -9.2609 -9.2481 -9.2481 -2.1041 -2.1041 -0.7358 -0.7358 -0.7174 -0.7173 1.5899 1.5901 1.6027 1.6027 1.6649 1.6650 1.7577 1.7577 1.7874 1.7874 3.4617 3.4617 3.8582 3.8582 6.1917 6.1918 6.2035 6.2036 k = 0.0357-0.0215-0.0000 ( 9281 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8443 -10.8443 -9.2613 -9.2613 -9.2485 -9.2485 -2.1028 -2.1028 -0.7355 -0.7354 -0.7168 -0.7167 1.5903 1.5905 1.6027 1.6027 1.6681 1.6682 1.7548 1.7549 1.7849 1.7850 3.4615 3.4616 3.8579 3.8579 6.1886 6.1887 6.2006 6.2007 k = 0.0536-0.0323-0.0000 ( 9285 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8436 -10.8436 -9.2620 -9.2620 -9.2491 -9.2491 -2.1008 -2.1008 -0.7354 -0.7354 -0.7154 -0.7153 1.5908 1.5911 1.6027 1.6027 1.6734 1.6736 1.7495 1.7499 1.7813 1.7816 3.4612 3.4614 3.8573 3.8573 6.1833 6.1835 6.1958 6.1961 k = 0.0714-0.0431-0.0000 ( 9283 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8426 -10.8426 -9.2629 -9.2629 -9.2500 -9.2500 -2.0980 -2.0980 -0.7361 -0.7359 -0.7128 -0.7126 1.5915 1.5919 1.6026 1.6026 1.6807 1.6811 1.7413 1.7423 1.7773 1.7779 3.4609 3.4611 3.8564 3.8564 6.1759 6.1764 6.1894 6.1900 k = 0.0893-0.0538-0.0000 ( 9287 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8413 -10.8413 -9.2642 -9.2642 -9.2511 -9.2510 -2.0944 -2.0944 -0.7376 -0.7373 -0.7088 -0.7085 1.5923 1.5927 1.6025 1.6026 1.6892 1.6904 1.7299 1.7322 1.7735 1.7745 3.4605 3.4607 3.8552 3.8553 6.1665 6.1673 6.1816 6.1825 k = 0.1071-0.0646-0.0000 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8398 -10.8398 -9.2658 -9.2658 -9.2523 -9.2522 -2.0901 -2.0901 -0.7398 -0.7395 -0.7035 -0.7031 1.5930 1.5934 1.6023 1.6025 1.6966 1.7013 1.7157 1.7221 1.7702 1.7718 3.4599 3.4603 3.8538 3.8538 6.1555 6.1566 6.1725 6.1738 k = 0.1250-0.0753-0.0000 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8380 -10.8380 -9.2678 -9.2677 -9.2536 -9.2535 -2.0850 -2.0850 -0.7427 -0.7423 -0.6971 -0.6967 1.5937 1.5941 1.6020 1.6023 1.6924 1.6986 1.7131 1.7219 1.7679 1.7704 3.4594 3.4597 3.8520 3.8520 6.1430 6.1445 6.1622 6.1639 k = 0.1429-0.0861-0.0000 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8360 -10.8360 -9.2700 -9.2699 -9.2549 -9.2548 -2.0793 -2.0793 -0.7460 -0.7455 -0.6899 -0.6894 1.5944 1.5947 1.6014 1.6020 1.6768 1.6799 1.7236 1.7302 1.7684 1.7717 3.4587 3.4591 3.8498 3.8498 6.1296 6.1315 6.1508 6.1529 k = 0.1607-0.0969-0.0000 ( 9301 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8338 -10.8338 -9.2726 -9.2725 -9.2563 -9.2562 -2.0729 -2.0729 -0.7496 -0.7490 -0.6820 -0.6814 1.5950 1.5951 1.6002 1.6015 1.6578 1.6600 1.7303 1.7359 1.7749 1.7783 3.4580 3.4584 3.8472 3.8473 6.1154 6.1176 6.1384 6.1409 k = 0.1786-0.1076-0.0000 ( 9297 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8315 -10.8315 -9.2754 -9.2753 -9.2578 -9.2576 -2.0660 -2.0660 -0.7533 -0.7527 -0.6737 -0.6730 1.5951 1.5955 1.5978 1.6002 1.6376 1.6403 1.7318 1.7361 1.7886 1.7912 3.4573 3.4577 3.8443 3.8443 6.1008 6.1034 6.1251 6.1281 k = 0.1964-0.1184-0.0000 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8290 -10.8290 -9.2785 -9.2784 -9.2592 -9.2590 -2.0586 -2.0586 -0.7570 -0.7563 -0.6651 -0.6644 1.5899 1.5944 1.5961 1.5976 1.6193 1.6241 1.7297 1.7329 1.8068 1.8086 3.4565 3.4569 3.8409 3.8410 6.0859 6.0890 6.1111 6.1145 k = 0.2143-0.1292-0.0000 ( 9303 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8264 -10.8264 -9.2818 -9.2816 -9.2606 -9.2604 -2.0508 -2.0508 -0.7606 -0.7599 -0.6565 -0.6557 1.5754 1.5809 1.5965 1.5972 1.6097 1.6151 1.7256 1.7281 1.8272 1.8286 3.4557 3.4561 3.8372 3.8373 6.0711 6.0747 6.0965 6.1004 k = 0.2321-0.1399-0.0000 ( 9307 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8237 -10.8237 -9.2852 -9.2850 -9.2620 -9.2618 -2.0427 -2.0426 -0.7640 -0.7633 -0.6480 -0.6472 1.5553 1.5598 1.5969 1.5975 1.6069 1.6114 1.7204 1.7225 1.8490 1.8500 3.4548 3.4553 3.8332 3.8332 6.0565 6.0607 6.0814 6.0860 k = 0.2500-0.1507-0.0000 ( 9307 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8209 -10.8209 -9.2887 -9.2886 -9.2633 -9.2632 -2.0343 -2.0342 -0.7671 -0.7663 -0.6399 -0.6389 1.5333 1.5371 1.5972 1.5978 1.6059 1.6099 1.7145 1.7163 1.8715 1.8723 3.4540 3.4545 3.8289 3.8289 6.0422 6.0470 6.0661 6.0714 k = 0.2679-0.1615-0.0000 ( 9289 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8182 -10.8182 -9.2923 -9.2921 -9.2647 -9.2645 -2.0257 -2.0257 -0.7699 -0.7691 -0.6321 -0.6312 1.5110 1.5144 1.5976 1.5981 1.6054 1.6091 1.7081 1.7098 1.8942 1.8949 3.4532 3.4536 3.8243 3.8244 6.0283 6.0340 6.0508 6.0569 k = 0.2857-0.1722-0.0000 ( 9297 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8155 -10.8155 -9.2959 -9.2957 -9.2659 -9.2658 -2.0172 -2.0171 -0.7722 -0.7714 -0.6250 -0.6240 1.4892 1.4923 1.5979 1.5983 1.6051 1.6086 1.7014 1.7030 1.9170 1.9175 3.4523 3.4528 3.8196 3.8197 6.0149 6.0215 6.0356 6.0427 k = 0.3036-0.1830-0.0000 ( 9301 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8128 -10.8128 -9.2994 -9.2992 -9.2672 -9.2670 -2.0087 -2.0087 -0.7740 -0.7732 -0.6186 -0.6176 1.4684 1.4712 1.5981 1.5986 1.6049 1.6083 1.6946 1.6962 1.9393 1.9397 3.4515 3.4520 3.8148 3.8149 6.0020 6.0096 6.0210 6.0290 k = 0.3214-0.1937-0.0000 ( 9297 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8102 -10.8102 -9.3028 -9.3026 -9.2683 -9.2682 -2.0004 -2.0004 -0.7754 -0.7745 -0.6130 -0.6120 1.4488 1.4514 1.5984 1.5988 1.6046 1.6081 1.6877 1.6894 1.9609 1.9613 3.4508 3.4512 3.8100 3.8101 5.9897 5.9981 6.0072 6.0161 k = 0.3393-0.2045-0.0000 ( 9297 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8078 -10.8078 -9.3060 -9.3059 -9.2694 -9.2693 -1.9925 -1.9924 -0.7762 -0.7754 -0.6082 -0.6072 1.4308 1.4332 1.5986 1.5990 1.6044 1.6079 1.6810 1.6827 1.9814 1.9818 3.4500 3.4504 3.8053 3.8054 5.9780 5.9866 5.9951 6.0041 k = 0.3571-0.2153-0.0000 ( 9297 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8055 -10.8055 -9.3091 -9.3089 -9.2704 -9.2703 -1.9850 -1.9849 -0.7766 -0.7758 -0.6043 -0.6033 1.4144 1.4166 1.5988 1.5992 1.6042 1.6076 1.6745 1.6763 2.0007 2.0010 3.4494 3.4497 3.8008 3.8008 5.9670 5.9749 5.9850 5.9933 k = 0.3750-0.2260-0.0000 ( 9311 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8034 -10.8034 -9.3119 -9.3118 -9.2713 -9.2712 -1.9780 -1.9780 -0.7766 -0.7759 -0.6012 -0.6003 1.3999 1.4019 1.5989 1.5994 1.6039 1.6073 1.6684 1.6702 2.0184 2.0187 3.4487 3.4490 3.7966 3.7966 5.9567 5.9635 5.9766 5.9838 k = 0.3929-0.2368-0.0000 ( 9307 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.8015 -10.8015 -9.3144 -9.3143 -9.2722 -9.2720 -1.9717 -1.9717 -0.7762 -0.7756 -0.5989 -0.5980 1.3874 1.3891 1.5991 1.5995 1.6037 1.6070 1.6629 1.6647 2.0343 2.0345 3.4482 3.4485 3.7927 3.7927 5.9473 5.9529 5.9696 5.9755 k = 0.4107-0.2476-0.0000 ( 9303 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7998 -10.7998 -9.3166 -9.3165 -9.2728 -9.2727 -1.9662 -1.9662 -0.7757 -0.7751 -0.5972 -0.5965 1.3767 1.3782 1.5992 1.5996 1.6035 1.6065 1.6581 1.6599 2.0482 2.0484 3.4477 3.4480 3.7892 3.7893 5.9391 5.9435 5.9638 5.9686 k = 0.4286-0.2583-0.0000 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7985 -10.7985 -9.3184 -9.3183 -9.2734 -9.2733 -1.9616 -1.9616 -0.7749 -0.7744 -0.5961 -0.5954 1.3681 1.3693 1.5993 1.5996 1.6033 1.6060 1.6541 1.6557 2.0598 2.0600 3.4473 3.4475 3.7863 3.7863 5.9321 5.9355 5.9592 5.9629 k = 0.4464-0.2691-0.0000 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7974 -10.7974 -9.3198 -9.3198 -9.2739 -9.2738 -1.9579 -1.9579 -0.7742 -0.7738 -0.5954 -0.5949 1.3615 1.3624 1.5993 1.5996 1.6033 1.6054 1.6510 1.6523 2.0690 2.0691 3.4470 3.4472 3.7840 3.7840 5.9266 5.9291 5.9557 5.9584 k = 0.4643-0.2799-0.0000 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7966 -10.7966 -9.3209 -9.3209 -9.2742 -9.2742 -1.9552 -1.9552 -0.7735 -0.7733 -0.5949 -0.5946 1.3568 1.3574 1.5994 1.5996 1.6033 1.6048 1.6488 1.6498 2.0757 2.0758 3.4468 3.4469 3.7823 3.7823 5.9227 5.9243 5.9533 5.9551 k = 0.4821-0.2906-0.0000 ( 9311 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7961 -10.7961 -9.3215 -9.3215 -9.2744 -9.2744 -1.9536 -1.9536 -0.7731 -0.7729 -0.5947 -0.5945 1.3541 1.3544 1.5994 1.5995 1.6035 1.6043 1.6476 1.6481 2.0798 2.0798 3.4467 3.4468 3.7812 3.7812 5.9204 5.9212 5.9521 5.9529 k = 0.5000-0.3014-0.0000 ( 9302 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7959 -10.7959 -9.3217 -9.3217 -9.2744 -9.2744 -1.9530 -1.9530 -0.7729 -0.7729 -0.5945 -0.5945 1.3533 1.3533 1.5995 1.5995 1.6038 1.6038 1.6474 1.6474 2.0812 2.0812 3.4467 3.4467 3.7809 3.7809 5.9199 5.9199 5.9519 5.9519 k = 0.5000-0.3014-0.0000 ( 9302 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7959 -10.7959 -9.3217 -9.3217 -9.2744 -9.2744 -1.9530 -1.9530 -0.7729 -0.7729 -0.5945 -0.5945 1.3533 1.3533 1.5995 1.5995 1.6038 1.6038 1.6474 1.6474 2.0812 2.0812 3.4467 3.4467 3.7809 3.7809 5.9199 5.9199 5.9519 5.9519 k = 0.5099-0.2849-0.0091 ( 9310 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4222 -29.4222 -10.7958 -10.7958 -9.3216 -9.3216 -9.2746 -9.2746 -1.9526 -1.9526 -0.7728 -0.7727 -0.5952 -0.5951 1.3531 1.3545 1.5972 1.5998 1.6043 1.6047 1.6448 1.6497 2.0815 2.0816 3.4460 3.4464 3.7808 3.7811 5.9197 5.9199 5.9516 5.9517 k = 0.5199-0.2684-0.0182 ( 9314 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.7956 -10.7956 -9.3214 -9.3214 -9.2751 -9.2751 -1.9514 -1.9514 -0.7724 -0.7722 -0.5971 -0.5970 1.3540 1.3569 1.5935 1.5989 1.6054 1.6059 1.6419 1.6516 2.0826 2.0827 3.4444 3.4451 3.7809 3.7815 5.9191 5.9195 5.9508 5.9509 k = 0.5298-0.2519-0.0272 ( 9308 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.7952 -10.7952 -9.3210 -9.3210 -9.2758 -9.2758 -1.9494 -1.9494 -0.7716 -0.7713 -0.6003 -0.6000 1.3560 1.3603 1.5887 1.5973 1.6068 1.6070 1.6390 1.6533 2.0844 2.0846 3.4418 3.4428 3.7812 3.7821 5.9182 5.9188 5.9495 5.9497 k = 0.5398-0.2354-0.0363 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.7947 -10.7947 -9.3204 -9.3204 -9.2769 -9.2769 -1.9467 -1.9467 -0.7705 -0.7701 -0.6046 -0.6043 1.3589 1.3647 1.5827 1.5949 1.6073 1.6089 1.6365 1.6548 2.0869 2.0871 3.4383 3.4396 3.7818 3.7829 5.9170 5.9178 5.9477 5.9479 k = 0.5497-0.2189-0.0454 ( 9305 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4224 -29.4224 -10.7940 -10.7940 -9.3197 -9.3197 -9.2782 -9.2782 -1.9434 -1.9433 -0.7690 -0.7685 -0.6100 -0.6096 1.3627 1.3699 1.5755 1.5910 1.6076 1.6110 1.6346 1.6562 2.0899 2.0903 3.4338 3.4353 3.7827 3.7840 5.9155 5.9165 5.9455 5.9458 k = 0.5597-0.2024-0.0545 ( 9303 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5266 -29.5266 -29.4224 -29.4224 -10.7932 -10.7932 -9.3189 -9.3189 -9.2797 -9.2797 -1.9396 -1.9395 -0.7669 -0.7664 -0.6163 -0.6159 1.3673 1.3759 1.5671 1.5851 1.6081 1.6135 1.6336 1.6577 2.0935 2.0939 3.4285 3.4301 3.7840 3.7854 5.9139 5.9151 5.9429 5.9432 k = 0.5696-0.1859-0.0636 ( 9304 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4225 -29.4225 -10.7923 -10.7923 -9.3179 -9.3179 -9.2814 -9.2814 -1.9353 -1.9352 -0.7644 -0.7637 -0.6236 -0.6231 1.3724 1.3824 1.5575 1.5772 1.6090 1.6162 1.6334 1.6592 2.0976 2.0980 3.4223 3.4240 3.7858 3.7873 5.9122 5.9136 5.9400 5.9404 k = 0.5796-0.1694-0.0726 ( 9304 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4226 -29.4226 -10.7913 -10.7913 -9.3167 -9.3167 -9.2833 -9.2833 -1.9308 -1.9307 -0.7612 -0.7605 -0.6316 -0.6310 1.3781 1.3894 1.5465 1.5674 1.6104 1.6193 1.6340 1.6610 2.1019 2.1024 3.4152 3.4170 3.7883 3.7898 5.9103 5.9120 5.9370 5.9374 k = 0.5895-0.1529-0.0817 ( 9293 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4227 -29.4227 -10.7902 -10.7902 -9.3155 -9.3155 -9.2852 -9.2852 -1.9261 -1.9260 -0.7574 -0.7565 -0.6403 -0.6396 1.3841 1.3965 1.5343 1.5560 1.6124 1.6227 1.6350 1.6630 2.1065 2.1069 3.4074 3.4091 3.7913 3.7928 5.9085 5.9104 5.9340 5.9344 k = 0.5995-0.1364-0.0908 ( 9297 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4228 -29.4228 -10.7891 -10.7891 -9.3141 -9.3141 -9.2872 -9.2872 -1.9215 -1.9214 -0.7529 -0.7519 -0.6494 -0.6486 1.3902 1.4037 1.5209 1.5432 1.6149 1.6265 1.6365 1.6652 2.1111 2.1115 3.3988 3.4004 3.7951 3.7965 5.9067 5.9089 5.9309 5.9313 k = 0.6094-0.1199-0.0999 ( 9293 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4229 -29.4229 -10.7879 -10.7879 -9.3127 -9.3127 -9.2892 -9.2891 -1.9170 -1.9169 -0.7476 -0.7464 -0.6589 -0.6581 1.3964 1.4107 1.5065 1.5292 1.6180 1.6305 1.6382 1.6678 2.1155 2.1159 3.3896 3.3910 3.7997 3.8009 5.9050 5.9075 5.9281 5.9284 k = 0.6194-0.1033-0.1090 ( 9293 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4231 -29.4231 -10.7868 -10.7868 -9.3113 -9.3113 -9.2910 -9.2910 -1.9129 -1.9128 -0.7415 -0.7402 -0.6686 -0.6677 1.4025 1.4172 1.4912 1.5145 1.6217 1.6348 1.6403 1.6707 2.1197 2.1200 3.3798 3.3810 3.8051 3.8061 5.9035 5.9063 5.9256 5.9259 k = 0.6293-0.0868-0.1181 ( 9297 PWs) bands (ev): -53.3425 -53.3425 -30.1291 -30.1291 -29.5265 -29.5265 -29.4232 -29.4232 -10.7856 -10.7856 -9.3099 -9.3099 -9.2926 -9.2926 -1.9093 -1.9092 -0.7346 -0.7332 -0.6783 -0.6774 1.4084 1.4230 1.4751 1.4993 1.6259 1.6394 1.6427 1.6740 2.1234 2.1237 3.3695 3.3704 3.8114 3.8122 5.9022 5.9053 5.9236 5.9237 k = 0.6393-0.0703-0.1271 ( 9297 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4234 -29.4234 -10.7845 -10.7845 -9.3087 -9.3087 -9.2938 -9.2938 -1.9062 -1.9062 -0.7272 -0.7255 -0.6878 -0.6870 1.4140 1.4275 1.4584 1.4843 1.6305 1.6441 1.6456 1.6778 2.1264 2.1266 3.3586 3.3593 3.8185 3.8190 5.9012 5.9046 5.9221 5.9222 k = 0.6492-0.0538-0.1362 ( 9298 PWs) bands (ev): -53.3424 -53.3424 -30.1291 -30.1291 -29.5264 -29.5264 -29.4235 -29.4235 -10.7835 -10.7835 -9.3077 -9.3077 -9.2945 -9.2945 -1.9039 -1.9039 -0.7197 -0.7175 -0.6965 -0.6959 1.4191 1.4296 1.4415 1.4709 1.6352 1.6488 1.6491 1.6821 2.1286 2.1287 3.3474 3.3477 3.8265 3.8268 5.9006 5.9043 5.9213 5.9213 k = 0.6592-0.0373-0.1453 ( 9300 PWs) bands (ev): -53.3424 -53.3424 -30.1292 -30.1292 -29.5264 -29.5264 -29.4237 -29.4237 -10.7826 -10.7826 -9.3071 -9.3071 -9.2945 -9.2945 -1.9024 -1.9024 -0.7153 -0.7123 -0.7013 -0.7013 1.4217 1.4266 1.4266 1.4618 1.6397 1.6536 1.6536 1.6870 2.1298 2.1298 3.3359 3.3359 3.8354 3.8354 5.9006 5.9044 5.9212 5.9212 k = 0.6592-0.0373-0.1453 ( 9300 PWs) bands (ev): -53.3424 -53.3424 -30.1292 -30.1292 -29.5264 -29.5264 -29.4237 -29.4237 -10.7826 -10.7826 -9.3071 -9.3071 -9.2945 -9.2945 -1.9024 -1.9024 -0.7153 -0.7123 -0.7013 -0.7013 1.4217 1.4266 1.4266 1.4618 1.6397 1.6536 1.6536 1.6870 2.1298 2.1298 3.3359 3.3359 3.8354 3.8354 5.9006 5.9044 5.9212 5.9212 k = 0.6623-0.0322-0.1251 ( 9300 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5266 -29.5266 -29.4227 -29.4227 -10.7872 -10.7872 -9.3091 -9.3091 -9.2964 -9.2964 -1.9081 -1.9081 -0.7153 -0.7135 -0.7020 -0.7020 1.4622 1.4649 1.4649 1.4961 1.6144 1.6228 1.6228 1.6525 2.1268 2.1268 3.4051 3.4051 3.7801 3.7801 5.8996 5.9019 5.9197 5.9197 k = 0.6654-0.0270-0.1050 ( 9294 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.7894 -10.7894 -9.3100 -9.3100 -9.2973 -9.2973 -1.9108 -1.9108 -0.7149 -0.7144 -0.7024 -0.7024 1.4893 1.4893 1.4953 1.5066 1.6023 1.6023 1.6093 1.6217 2.1253 2.1253 3.4429 3.4429 3.7481 3.7481 5.8998 5.9004 5.9191 5.9191 k = 0.6685-0.0218-0.0849 ( 9264 PWs) bands (ev): -53.3426 -53.3426 -30.1289 -30.1289 -29.5267 -29.5267 -29.4223 -29.4223 -10.7892 -10.7892 -9.3099 -9.3099 -9.2972 -9.2972 -1.9105 -1.9105 -0.7150 -0.7143 -0.7023 -0.7023 1.4837 1.4837 1.4852 1.5074 1.6080 1.6081 1.6083 1.6323 2.1251 2.1251 3.4309 3.4309 3.7576 3.7576 5.8999 5.9010 5.9194 5.9194 k = 0.6716-0.0166-0.0647 ( 9264 PWs) bands (ev): -53.3425 -53.3425 -30.1290 -30.1290 -29.5265 -29.5265 -29.4229 -29.4229 -10.7866 -10.7866 -9.3087 -9.3087 -9.2960 -9.2960 -1.9074 -1.9074 -0.7153 -0.7134 -0.7019 -0.7019 1.4492 1.4533 1.4533 1.4866 1.6239 1.6348 1.6348 1.6662 2.1264 2.1264 3.3758 3.3758 3.8019 3.8019 5.9005 5.9032 5.9207 5.9207 k = 0.6748-0.0114-0.0446 ( 9264 PWs) bands (ev): -53.3424 -53.3424 -30.1292 -30.1292 -29.5263 -29.5263 -29.4240 -29.4240 -10.7817 -10.7817 -9.3064 -9.3064 -9.2938 -9.2938 -1.9012 -1.9012 -0.7153 -0.7121 -0.7011 -0.7011 1.4079 1.4131 1.4131 1.4489 1.6530 1.6675 1.6676 1.7017 2.1291 2.1291 3.2973 3.2973 3.8614 3.8614 5.9022 5.9065 5.9230 5.9230 k = 0.6779-0.0063-0.0244 ( 9273 PWs) bands (ev): -53.3422 -53.3422 -30.1295 -30.1295 -29.5260 -29.5260 -29.4256 -29.4256 -10.7743 -10.7743 -9.3031 -9.3031 -9.2905 -9.2905 -1.8922 -1.8922 -0.7151 -0.7106 -0.7000 -0.7000 1.3642 1.3690 1.3690 1.4053 1.6841 1.7005 1.7005 1.7360 2.1331 2.1331 3.2062 3.2062 3.9257 3.9257 5.9049 5.9109 5.9262 5.9262 k = 0.6810-0.0011-0.0043 ( 9264 PWs) bands (ev): -53.3419 -53.3419 -30.1299 -30.1299 -29.5255 -29.5255 -29.4277 -29.4277 -10.7646 -10.7646 -9.2987 -9.2987 -9.2862 -9.2862 -1.8802 -1.8802 -0.7147 -0.7089 -0.6986 -0.6986 1.3192 1.3230 1.3230 1.3593 1.7141 1.7316 1.7316 1.7680 2.1386 2.1386 3.1068 3.1068 3.9907 3.9907 5.9088 5.9163 5.9304 5.9304 k = 0.6841 0.0041 0.0159 ( 9266 PWs) bands (ev): -53.3416 -53.3416 -30.1303 -30.1303 -29.5250 -29.5249 -29.4302 -29.4302 -10.7525 -10.7525 -9.2933 -9.2933 -9.2809 -9.2809 -1.8653 -1.8653 -0.7143 -0.7071 -0.6970 -0.6970 1.2736 1.2761 1.2761 1.3122 1.7416 1.7601 1.7601 1.7970 2.1454 2.1454 3.0010 3.0010 4.0549 4.0549 5.9136 5.9227 5.9355 5.9355 k = 0.6873 0.0093 0.0360 ( 9290 PWs) bands (ev): -53.3412 -53.3412 -30.1309 -30.1309 -29.5243 -29.5243 -29.4333 -29.4333 -10.7381 -10.7381 -9.2869 -9.2869 -9.2745 -9.2745 -1.8476 -1.8476 -0.7138 -0.7053 -0.6954 -0.6954 1.2279 1.2288 1.2288 1.2647 1.7660 1.7853 1.7853 1.8226 2.1535 2.1535 2.8897 2.8897 4.1177 4.1177 5.9196 5.9301 5.9416 5.9416 k = 0.6904 0.0144 0.0562 ( 9290 PWs) bands (ev): -53.3407 -53.3407 -30.1315 -30.1315 -29.5235 -29.5235 -29.4368 -29.4368 -10.7214 -10.7213 -9.2794 -9.2794 -9.2672 -9.2672 -1.8271 -1.8271 -0.7136 -0.7036 -0.6938 -0.6938 1.1817 1.1817 1.1826 1.2173 1.7869 1.8069 1.8069 1.8444 2.1630 2.1630 2.7737 2.7737 4.1790 4.1790 5.9266 5.9385 5.9486 5.9486 k = 0.6935 0.0196 0.0763 ( 9284 PWs) bands (ev): -53.3402 -53.3402 -30.1323 -30.1323 -29.5227 -29.5226 -29.4407 -29.4407 -10.7024 -10.7024 -9.2710 -9.2710 -9.2589 -9.2588 -1.8038 -1.8038 -0.7137 -0.7021 -0.6924 -0.6924 1.1352 1.1352 1.1380 1.1705 1.8040 1.8244 1.8245 1.8622 2.1738 2.1738 2.6534 2.6534 4.2389 4.2389 5.9346 5.9479 5.9565 5.9565 k = 0.6966 0.0248 0.0965 ( 9299 PWs) bands (ev): -53.3397 -53.3397 -30.1332 -30.1332 -29.5217 -29.5217 -29.4451 -29.4451 -10.6811 -10.6811 -9.2616 -9.2616 -9.2496 -9.2496 -1.7777 -1.7777 -0.7142 -0.7009 -0.6913 -0.6913 1.0897 1.0897 1.0945 1.1247 1.8170 1.8378 1.8378 1.8758 2.1858 2.1858 2.5292 2.5292 4.2976 4.2976 5.9437 5.9581 5.9653 5.9653 k = 0.6997 0.0300 0.1166 ( 9302 PWs) bands (ev): -53.3390 -53.3390 -30.1342 -30.1342 -29.5207 -29.5206 -29.4498 -29.4498 -10.6577 -10.6577 -9.2512 -9.2512 -9.2394 -9.2393 -1.7491 -1.7491 -0.7154 -0.7004 -0.6908 -0.6908 1.0456 1.0456 1.0526 1.0802 1.8258 1.8467 1.8467 1.8849 2.1991 2.1991 2.4016 2.4016 4.3551 4.3551 5.9536 5.9691 5.9749 5.9749 k = 0.7029 0.0351 0.1368 ( 9302 PWs) bands (ev): -53.3384 -53.3384 -30.1353 -30.1353 -29.5195 -29.5194 -29.4549 -29.4549 -10.6322 -10.6322 -9.2399 -9.2399 -9.2283 -9.2282 -1.7178 -1.7178 -0.7175 -0.7006 -0.6911 -0.6911 1.0033 1.0033 1.0125 1.0374 1.8302 1.8509 1.8509 1.8894 2.2133 2.2133 2.2712 2.2713 4.4119 4.4119 5.9644 5.9809 5.9853 5.9853 k = 0.7060 0.0403 0.1569 ( 9302 PWs) bands (ev): -53.3376 -53.3376 -30.1366 -30.1366 -29.5183 -29.5182 -29.4603 -29.4603 -10.6045 -10.6045 -9.2277 -9.2277 -9.2162 -9.2162 -1.6840 -1.6840 -0.7205 -0.7017 -0.6923 -0.6923 0.9630 0.9630 0.9747 0.9966 1.8302 1.8500 1.8500 1.8892 2.1377 2.1378 2.2296 2.2296 4.4679 4.4679 5.9760 5.9932 5.9963 5.9963 k = 0.7091 0.0455 0.1771 ( 9290 PWs) bands (ev): -53.3369 -53.3369 -30.1380 -30.1380 -29.5170 -29.5169 -29.4661 -29.4661 -10.5748 -10.5748 -9.2147 -9.2147 -9.2034 -9.2033 -1.6478 -1.6478 -0.7248 -0.7040 -0.6947 -0.6947 0.9252 0.9252 0.9393 0.9581 1.8257 1.8429 1.8430 1.8844 2.0040 2.0041 2.2463 2.2463 4.5235 4.5235 5.9881 6.0060 6.0079 6.0079 k = 0.7122 0.0507 0.1972 ( 9296 PWs) bands (ev): -53.3361 -53.3361 -30.1395 -30.1395 -29.5156 -29.5155 -29.4721 -29.4721 -10.5431 -10.5431 -9.2008 -9.2008 -9.1897 -9.1896 -1.6092 -1.6092 -0.7305 -0.7076 -0.6985 -0.6985 0.8901 0.8902 0.9068 0.9222 1.8169 1.8184 1.8186 1.8750 1.8810 1.8812 2.2642 2.2642 4.5788 4.5788 6.0006 6.0189 6.0198 6.0198 k = 0.7153 0.0559 0.2174 ( 9311 PWs) bands (ev): -53.3352 -53.3352 -30.1411 -30.1411 -29.5141 -29.5140 -29.4783 -29.4783 -10.5095 -10.5095 -9.1861 -9.1861 -9.1752 -9.1751 -1.5684 -1.5684 -0.7378 -0.7127 -0.7038 -0.7038 0.8580 0.8580 0.8772 0.8891 1.7122 1.7123 1.8039 1.8338 1.8339 1.8611 2.2832 2.2832 4.6341 4.6341 6.0132 6.0317 6.0317 6.0318 k = 0.7185 0.0610 0.2375 ( 9305 PWs) bands (ev): -53.3343 -53.3343 -30.1429 -30.1429 -29.5125 -29.5125 -29.4847 -29.4847 -10.4740 -10.4740 -9.1706 -9.1706 -9.1600 -9.1599 -1.5255 -1.5255 -0.7468 -0.7195 -0.7109 -0.7109 0.8291 0.8291 0.8507 0.8589 1.5747 1.5748 1.7869 1.8122 1.8122 1.8429 2.3032 2.3032 4.6893 4.6893 6.0256 6.0434 6.0434 6.0442 k = 0.7216 0.0662 0.2577 ( 9311 PWs) bands (ev): -53.3334 -53.3334 -30.1449 -30.1449 -29.5109 -29.5108 -29.4913 -29.4913 -10.4368 -10.4368 -9.1544 -9.1544 -9.1441 -9.1440 -1.4806 -1.4806 -0.7576 -0.7281 -0.7198 -0.7198 0.8034 0.8034 0.8274 0.8317 1.4336 1.4336 1.7663 1.7893 1.7894 1.8208 2.3242 2.3242 4.7448 4.7448 6.0372 6.0544 6.0544 6.0556 k = 0.7247 0.0714 0.2778 ( 9317 PWs) bands (ev): -53.3324 -53.3324 -30.1470 -30.1470 -29.5093 -29.5092 -29.4980 -29.4980 -10.3978 -10.3978 -9.1375 -9.1375 -9.1275 -9.1273 -1.4338 -1.4338 -0.7702 -0.7385 -0.7308 -0.7308 0.7809 0.7809 0.8073 0.8075 1.2912 1.2912 1.7424 1.7636 1.7636 1.7950 2.3461 2.3461 4.8004 4.8004 6.0476 6.0641 6.0641 6.0655 k = 0.7278 0.0766 0.2980 ( 9323 PWs) bands (ev): -53.3314 -53.3314 -30.1493 -30.1493 -29.5076 -29.5075 -29.5049 -29.5049 -10.3573 -10.3573 -9.1200 -9.1200 -9.1102 -9.1101 -1.3854 -1.3854 -0.7847 -0.7509 -0.7437 -0.7437 0.7615 0.7615 0.7861 0.7902 1.1483 1.1483 1.7159 1.7350 1.7350 1.7662 2.3688 2.3688 4.8564 4.8564 6.0560 6.0719 6.0719 6.0732 k = 0.7309 0.0817 0.3181 ( 9329 PWs) bands (ev): -53.3304 -53.3304 -30.1517 -30.1517 -29.5117 -29.5117 -29.5058 -29.5057 -10.3152 -10.3152 -9.1019 -9.1019 -9.0924 -9.0923 -1.3354 -1.3354 -0.8011 -0.7652 -0.7587 -0.7587 0.7450 0.7450 0.7672 0.7759 1.0055 1.0056 1.6873 1.7041 1.7041 1.7349 2.3924 2.3924 4.9129 4.9129 6.0617 6.0770 6.0770 6.0781 k = 0.7341 0.0869 0.3383 ( 9329 PWs) bands (ev): -53.3293 -53.3293 -30.1543 -30.1543 -29.5187 -29.5187 -29.5040 -29.5039 -10.2717 -10.2717 -9.0832 -9.0832 -9.0741 -9.0739 -1.2842 -1.2842 -0.8191 -0.7813 -0.7756 -0.7756 0.7305 0.7305 0.7503 0.7638 0.8637 0.8637 1.6573 1.6714 1.6714 1.7019 2.4166 2.4166 4.9697 4.9697 6.0641 6.0789 6.0789 6.0794 k = 0.7372 0.0921 0.3584 ( 9317 PWs) bands (ev): -53.3282 -53.3282 -30.1571 -30.1571 -29.5256 -29.5256 -29.5022 -29.5021 -10.2268 -10.2268 -9.0641 -9.0641 -9.0553 -9.0551 -1.2319 -1.2319 -0.8388 -0.7991 -0.7943 -0.7943 0.7068 0.7069 0.7338 0.7339 0.7349 0.7535 1.6270 1.6379 1.6379 1.6679 2.4415 2.4415 5.0269 5.0269 6.0622 6.0763 6.0766 6.0766 k = 0.7403 0.0973 0.3786 ( 9299 PWs) bands (ev): -53.3272 -53.3272 -30.1600 -30.1600 -29.5324 -29.5324 -29.5003 -29.5002 -10.1807 -10.1807 -9.0446 -9.0446 -9.0361 -9.0359 -1.1790 -1.1790 -0.8598 -0.8184 -0.8146 -0.8146 0.5789 0.5789 0.7109 0.7109 0.7203 0.7440 1.5972 1.6044 1.6044 1.6341 2.4670 2.4670 5.0846 5.0846 6.0556 6.0684 6.0696 6.0696 k = 0.7434 0.1025 0.3987 ( 9296 PWs) bands (ev): -53.3261 -53.3261 -30.1630 -30.1630 -29.5392 -29.5392 -29.4984 -29.4983 -10.1336 -10.1336 -9.0246 -9.0246 -9.0165 -9.0163 -1.1257 -1.1257 -0.8820 -0.8391 -0.8363 -0.8363 0.4412 0.4412 0.7000 0.7000 0.7054 0.7346 1.5691 1.5721 1.5721 1.6015 2.4929 2.4929 5.1427 5.1427 6.0437 6.0551 6.0573 6.0573 k = 0.7465 0.1076 0.4189 ( 9305 PWs) bands (ev): -53.3250 -53.3250 -30.1663 -30.1663 -29.5459 -29.5459 -29.4965 -29.4964 -10.0854 -10.0854 -9.0044 -9.0044 -8.9966 -8.9964 -1.0727 -1.0727 -0.9052 -0.8609 -0.8592 -0.8592 0.3055 0.3055 0.6888 0.6888 0.6892 0.7241 1.5421 1.5421 1.5439 1.5715 2.5192 2.5192 5.2012 5.2012 6.0263 6.0364 6.0396 6.0396 k = 0.7497 0.1128 0.4390 ( 9305 PWs) bands (ev): -53.3238 -53.3238 -30.1696 -30.1696 -29.5525 -29.5525 -29.4946 -29.4945 -10.0364 -10.0364 -8.9839 -8.9839 -8.9765 -8.9763 -1.0209 -1.0208 -0.9290 -0.8835 -0.8829 -0.8829 0.1732 0.1732 0.6708 0.6759 0.6759 0.7114 1.5159 1.5159 1.5228 1.5453 2.5458 2.5458 5.2599 5.2599 6.0034 6.0121 6.0164 6.0164 k = 0.7528 0.1180 0.4592 ( 9323 PWs) bands (ev): -53.3227 -53.3227 -30.1731 -30.1731 -29.5589 -29.5589 -29.4927 -29.4926 -9.9866 -9.9866 -8.9633 -8.9633 -8.9562 -8.9560 -0.9716 -0.9715 -0.9533 -0.9069 -0.9069 -0.9067 0.0455 0.0455 0.6491 0.6601 0.6601 0.6951 1.4946 1.4946 1.5070 1.5244 2.5726 2.5726 5.3189 5.3189 5.9750 5.9826 5.9878 5.9878 k = 0.7559 0.1232 0.4793 ( 9299 PWs) bands (ev): -53.3216 -53.3216 -30.1767 -30.1767 -29.5651 -29.5651 -29.4908 -29.4907 -9.9363 -9.9363 -8.9425 -8.9425 -8.9359 -8.9356 -0.9776 -0.9374 -0.9373 -0.9302 -0.9203 -0.9201 -0.0755 -0.0755 0.6234 0.6402 0.6402 0.6745 1.4794 1.4794 1.4973 1.5098 2.5995 2.5995 5.3779 5.3779 5.9415 5.9480 5.9541 5.9541 k = 0.7590 0.1283 0.4995 ( 9299 PWs) bands (ev): -53.3205 -53.3205 -30.1805 -30.1805 -29.5712 -29.5712 -29.4889 -29.4888 -9.8856 -9.8856 -8.9217 -8.9217 -8.9154 -8.9152 -1.0019 -0.9584 -0.9583 -0.9538 -0.8860 -0.8860 -0.1862 -0.1862 0.5931 0.6156 0.6156 0.6486 1.4712 1.4712 1.4944 1.5024 2.6264 2.6264 5.4370 5.4370 5.9033 5.9089 5.9157 5.9157 k = 0.7622 0.1335 0.5196 ( 9317 PWs) bands (ev): -53.3194 -53.3194 -30.1843 -30.1843 -29.5770 -29.5770 -29.4870 -29.4869 -9.8346 -9.8346 -8.9009 -8.9009 -8.8950 -8.8948 -1.0259 -0.9828 -0.9827 -0.9772 -0.8618 -0.8618 -0.2808 -0.2808 0.5581 0.5858 0.5858 0.6171 1.4704 1.4704 1.4985 1.5027 2.6532 2.6532 5.4959 5.4959 5.8607 5.8654 5.8729 5.8729 k = 0.7653 0.1387 0.5398 ( 9329 PWs) bands (ev): -53.3184 -53.3184 -30.1882 -30.1882 -29.5826 -29.5826 -29.4852 -29.4851 -9.7835 -9.7835 -8.8802 -8.8802 -8.8748 -8.8745 -1.0492 -1.0070 -1.0070 -1.0002 -0.8602 -0.8602 -0.3499 -0.3498 0.5185 0.5508 0.5508 0.5803 1.4772 1.4772 1.5095 1.5107 2.6797 2.6797 5.5545 5.5545 5.8142 5.8182 5.8263 5.8263 k = 0.7684 0.1439 0.5599 ( 9341 PWs) bands (ev): -53.3173 -53.3173 -30.1921 -30.1921 -29.5880 -29.5880 -29.4834 -29.4833 -9.7325 -9.7325 -8.8597 -8.8597 -8.8546 -8.8543 -1.0718 -1.0307 -1.0306 -1.0225 -0.8899 -0.8899 -0.3848 -0.3848 0.4749 0.5111 0.5111 0.5385 1.4912 1.4912 1.5259 1.5270 2.7059 2.7059 5.6126 5.6126 5.7642 5.7676 5.7763 5.7763 k = 0.7715 0.1491 0.5801 ( 9335 PWs) bands (ev): -53.3163 -53.3163 -30.1961 -30.1961 -29.5931 -29.5931 -29.4816 -29.4815 -9.6818 -9.6818 -8.8395 -8.8395 -8.8348 -8.8345 -1.0934 -1.0535 -1.0535 -1.0440 -0.9500 -0.9500 -0.3864 -0.3864 0.4279 0.4673 0.4673 0.4924 1.5118 1.5118 1.5478 1.5506 2.7316 2.7316 5.6697 5.6697 5.7111 5.7139 5.7235 5.7235 k = 0.7746 0.1542 0.6002 ( 9341 PWs) bands (ev): -53.3153 -53.3153 -30.2001 -30.2001 -29.5979 -29.5979 -29.4799 -29.4798 -9.6315 -9.6315 -8.8195 -8.8195 -8.8153 -8.8149 -1.1139 -1.0754 -1.0754 -1.0645 -1.0305 -1.0305 -0.3648 -0.3648 0.3781 0.4201 0.4201 0.4429 1.5383 1.5383 1.5755 1.5795 2.7567 2.7567 5.6554 5.6577 5.6666 5.6666 5.7275 5.7275 k = 0.7778 0.1594 0.6204 ( 9341 PWs) bands (ev): -53.3143 -53.3143 -30.2041 -30.2041 -29.6025 -29.6025 -29.4782 -29.4781 -9.5819 -9.5819 -8.8000 -8.8000 -8.7961 -8.7958 -1.1330 -1.1216 -1.1215 -1.0961 -1.0961 -1.0839 -0.3299 -0.3299 0.3263 0.3705 0.3705 0.3909 1.5699 1.5699 1.6083 1.6131 2.7811 2.7811 5.5973 5.5992 5.6089 5.6089 5.7828 5.7828 k = 0.7809 0.1646 0.6405 ( 9344 PWs) bands (ev): -53.3133 -53.3133 -30.2081 -30.2081 -29.6068 -29.6068 -29.4765 -29.4764 -9.5333 -9.5332 -8.7810 -8.7810 -8.7774 -8.7771 -1.2165 -1.2165 -1.1507 -1.1156 -1.1156 -1.1020 -0.2882 -0.2882 0.2732 0.3191 0.3191 0.3371 1.6059 1.6059 1.6455 1.6506 2.8046 2.8046 5.5375 5.5389 5.5492 5.5492 5.8371 5.8371 k = 0.7840 0.1698 0.6607 ( 9362 PWs) bands (ev): -53.3124 -53.3124 -30.2120 -30.2120 -29.6109 -29.6109 -29.4750 -29.4749 -9.4857 -9.4857 -8.7625 -8.7625 -8.7593 -8.7590 -1.3118 -1.3118 -1.1669 -1.1337 -1.1337 -1.1188 -0.2432 -0.2432 0.2195 0.2668 0.2668 0.2823 1.6455 1.6455 1.6862 1.6916 2.8271 2.8271 5.4762 5.4773 5.4880 5.4880 5.8899 5.8899 k = 0.7871 0.1749 0.6808 ( 9356 PWs) bands (ev): -53.3115 -53.3115 -30.2158 -30.2158 -29.6146 -29.6146 -29.4735 -29.4734 -9.4394 -9.4394 -8.7446 -8.7446 -8.7418 -8.7415 -1.4055 -1.4055 -1.1815 -1.1503 -1.1503 -1.1341 -0.1971 -0.1971 0.1658 0.2142 0.2142 0.2271 1.6881 1.6881 1.7298 1.7352 2.8484 2.8484 5.4139 5.4146 5.4259 5.4259 5.9410 5.9410 k = 0.7902 0.1801 0.7010 ( 9338 PWs) bands (ev): -53.3107 -53.3107 -30.2195 -30.2195 -29.6181 -29.6181 -29.4720 -29.4719 -9.3948 -9.3948 -8.7275 -8.7275 -8.7250 -8.7247 -1.4962 -1.4962 -1.1944 -1.1654 -1.1654 -1.1480 -0.1511 -0.1511 0.1127 0.1620 0.1620 0.1722 1.7329 1.7329 1.7757 1.7811 2.8685 2.8685 5.3511 5.3515 5.3633 5.3633 5.9901 5.9901 k = 0.7934 0.1853 0.7211 ( 9338 PWs) bands (ev): -53.3099 -53.3099 -30.2231 -30.2231 -29.6214 -29.6214 -29.4707 -29.4706 -9.3520 -9.3519 -8.7111 -8.7111 -8.7090 -8.7087 -1.5830 -1.5830 -1.2055 -1.1789 -1.1789 -1.1603 -0.1061 -0.1061 0.0606 0.1106 0.1106 0.1180 1.7794 1.7794 1.8233 1.8285 2.8873 2.8873 5.2881 5.2882 5.3006 5.3006 6.0370 6.0370 k = 0.7965 0.1905 0.7413 ( 9338 PWs) bands (ev): -53.3092 -53.3092 -30.2265 -30.2265 -29.6243 -29.6243 -29.4694 -29.4693 -9.3112 -9.3112 -8.6956 -8.6956 -8.6938 -8.6935 -1.6652 -1.6652 -1.2150 -1.1908 -1.1908 -1.1712 -0.0628 -0.0628 0.0101 0.0607 0.0607 0.0652 1.8270 1.8270 1.8720 1.8770 2.9045 2.9045 5.2254 5.2256 5.2384 5.2384 6.0815 6.0815 k = 0.7996 0.1957 0.7614 ( 9338 PWs) bands (ev): -53.3085 -53.3085 -30.2298 -30.2298 -29.6270 -29.6270 -29.4682 -29.4681 -9.2727 -9.2727 -8.6809 -8.6809 -8.6795 -8.6792 -1.7423 -1.7423 -1.2227 -1.2012 -1.2012 -1.1806 -0.0383 -0.0219 -0.0219 0.0127 0.0127 0.0140 1.8752 1.8752 1.9213 1.9260 2.9200 2.9200 5.1635 5.1640 5.1772 5.1772 6.1232 6.1232 k = 0.8027 0.2008 0.7816 ( 9341 PWs) bands (ev): -53.3079 -53.3079 -30.2328 -30.2328 -29.6294 -29.6294 -29.4671 -29.4670 -9.2368 -9.2368 -8.6673 -8.6673 -8.6661 -8.6658 -1.8138 -1.8138 -1.2287 -1.2100 -1.2100 -1.1887 -0.0843 -0.0349 -0.0334 -0.0334 0.0168 0.0168 1.9234 1.9234 1.9706 1.9751 2.9338 2.9338 5.1031 5.1038 5.1176 5.1176 6.1620 6.1620 k = 0.8058 0.2060 0.8017 ( 9365 PWs) bands (ev): -53.3073 -53.3073 -30.2356 -30.2356 -29.6316 -29.6316 -29.4661 -29.4660 -9.2037 -9.2037 -8.6547 -8.6547 -8.6538 -8.6535 -1.8795 -1.8795 -1.2332 -1.2174 -1.2174 -1.1955 -0.1274 -0.0813 -0.0765 -0.0765 0.0522 0.0522 1.9709 1.9709 2.0193 2.0235 2.9458 2.9458 5.0447 5.0456 5.0600 5.0600 6.1977 6.1977 k = 0.8090 0.2112 0.8218 ( 9359 PWs) bands (ev): -53.3068 -53.3068 -30.2382 -30.2382 -29.6336 -29.6336 -29.4652 -29.4651 -9.1736 -9.1736 -8.6432 -8.6432 -8.6425 -8.6423 -1.9389 -1.9389 -1.2361 -1.2234 -1.2234 -1.2011 -0.1672 -0.1248 -0.1165 -0.1165 0.0843 0.0843 2.0173 2.0173 2.0668 2.0707 2.9557 2.9558 4.9890 4.9901 5.0051 5.0051 6.2301 6.2301 k = 0.8121 0.2164 0.8420 ( 9353 PWs) bands (ev): -53.3063 -53.3063 -30.2405 -30.2405 -29.6352 -29.6352 -29.4644 -29.4643 -9.1467 -9.1467 -8.6329 -8.6329 -8.6324 -8.6322 -1.9917 -1.9917 -1.2376 -1.2281 -1.2281 -1.2057 -0.2033 -0.1649 -0.1531 -0.1531 0.1127 0.1127 2.0619 2.0619 2.1126 2.1161 2.9637 2.9637 4.9366 4.9379 4.9535 4.9535 6.2591 6.2591 k = 0.8152 0.2215 0.8621 ( 9353 PWs) bands (ev): -53.3059 -53.3059 -30.2425 -30.2425 -29.6367 -29.6367 -29.4637 -29.4637 -9.1233 -9.1233 -8.6238 -8.6238 -8.6234 -8.6232 -2.0377 -2.0377 -1.2379 -1.2317 -1.2317 -1.2095 -0.2353 -0.2014 -0.1859 -0.1859 0.1373 0.1373 2.1040 2.1040 2.1559 2.1591 2.9695 2.9695 4.8881 4.8896 4.9059 4.9059 6.2844 6.2844 k = 0.8183 0.2267 0.8823 ( 9359 PWs) bands (ev): -53.3055 -53.3055 -30.2443 -30.2443 -29.6379 -29.6379 -29.4631 -29.4631 -9.1035 -9.1035 -8.6159 -8.6159 -8.6156 -8.6155 -2.0767 -2.0767 -1.2372 -1.2343 -1.2343 -1.2127 -0.2628 -0.2338 -0.2147 -0.2147 0.1579 0.1579 2.1431 2.1431 2.1962 2.1991 2.9730 2.9730 4.8443 4.8459 4.8629 4.8629 6.3059 6.3059 k = 0.8183 0.2267 0.8823 ( 9359 PWs) bands (ev): -53.3055 -53.3055 -30.2443 -30.2443 -29.6379 -29.6379 -29.4631 -29.4631 -9.1035 -9.1035 -8.6159 -8.6159 -8.6156 -8.6155 -2.0767 -2.0767 -1.2372 -1.2343 -1.2343 -1.2127 -0.2628 -0.2338 -0.2147 -0.2147 0.1579 0.1579 2.1431 2.1431 2.1962 2.1991 2.9730 2.9730 4.8443 4.8459 4.8629 4.8629 6.3059 6.3059 k = 0.7996 0.2289 0.8908 ( 9347 PWs) bands (ev): -53.3055 -53.3055 -30.2447 -30.2447 -29.6382 -29.6382 -29.4629 -29.4629 -9.0986 -9.0986 -8.6146 -8.6146 -8.6129 -8.6128 -2.0864 -2.0864 -1.2369 -1.2350 -1.2348 -1.2135 -0.2701 -0.2428 -0.2217 -0.2214 0.1630 0.1630 2.1523 2.1524 2.2081 2.2108 2.9737 2.9737 4.8325 4.8341 4.8515 4.8515 6.3113 6.3113 k = 0.7809 0.2311 0.8994 ( 9334 PWs) bands (ev): -53.3054 -53.3054 -30.2451 -30.2451 -29.6385 -29.6385 -29.4628 -29.4628 -9.0940 -9.0940 -8.6136 -8.6135 -8.6103 -8.6102 -2.0953 -2.0953 -1.2370 -1.2356 -1.2349 -1.2143 -0.2775 -0.2525 -0.2278 -0.2268 0.1678 0.1679 2.1594 2.1596 2.2217 2.2241 2.9743 2.9743 4.8204 4.8221 4.8404 4.8404 6.3164 6.3165 k = 0.7622 0.2333 0.9079 ( 9337 PWs) bands (ev): -53.3053 -53.3053 -30.2455 -30.2455 -29.6387 -29.6387 -29.4627 -29.4626 -9.0896 -9.0896 -8.6126 -8.6125 -8.6078 -8.6077 -2.1036 -2.1036 -1.2375 -1.2362 -1.2345 -1.2151 -0.2849 -0.2623 -0.2331 -0.2313 0.1724 0.1726 2.1649 2.1653 2.2360 2.2382 2.9748 2.9749 4.8080 4.8096 4.8298 4.8298 6.3213 6.3214 k = 0.7434 0.2355 0.9165 ( 9337 PWs) bands (ev): -53.3052 -53.3052 -30.2458 -30.2458 -29.6390 -29.6390 -29.4626 -29.4625 -9.0856 -9.0856 -8.6117 -8.6116 -8.6054 -8.6053 -2.1111 -2.1111 -1.2383 -1.2369 -1.2338 -1.2158 -0.2924 -0.2719 -0.2376 -0.2351 0.1768 0.1769 2.1696 2.1701 2.2505 2.2525 2.9753 2.9754 4.7953 4.7968 4.8197 4.8197 6.3259 6.3260 k = 0.7247 0.2377 0.9250 ( 9343 PWs) bands (ev): -53.3052 -53.3052 -30.2462 -30.2462 -29.6392 -29.6392 -29.4624 -29.4624 -9.0818 -9.0818 -8.6109 -8.6108 -8.6032 -8.6031 -2.1180 -2.1180 -1.2392 -1.2376 -1.2330 -1.2165 -0.2997 -0.2813 -0.2415 -0.2386 0.1808 0.1810 2.1737 2.1743 2.2647 2.2665 2.9757 2.9759 4.7824 4.7839 4.8103 4.8103 6.3301 6.3303 k = 0.7060 0.2399 0.9336 ( 9350 PWs) bands (ev): -53.3051 -53.3051 -30.2465 -30.2465 -29.6394 -29.6394 -29.4623 -29.4623 -9.0784 -9.0784 -8.6101 -8.6101 -8.6011 -8.6011 -2.1243 -2.1243 -1.2401 -1.2384 -1.2320 -1.2170 -0.3067 -0.2902 -0.2448 -0.2416 0.1846 0.1848 2.1775 2.1781 2.2784 2.2800 2.9761 2.9763 4.7696 4.7709 4.8015 4.8016 6.3341 6.3342 k = 0.6873 0.2421 0.9421 ( 9356 PWs) bands (ev): -53.3050 -53.3050 -30.2468 -30.2468 -29.6396 -29.6396 -29.4622 -29.4622 -9.0753 -9.0752 -8.6094 -8.6094 -8.5992 -8.5992 -2.1299 -2.1299 -1.2411 -1.2393 -1.2310 -1.2175 -0.3133 -0.2986 -0.2475 -0.2442 0.1880 0.1883 2.1810 2.1817 2.2913 2.2928 2.9765 2.9766 4.7569 4.7581 4.7935 4.7936 6.3378 6.3379 k = 0.6685 0.2443 0.9507 ( 9348 PWs) bands (ev): -53.3050 -53.3050 -30.2470 -30.2470 -29.6398 -29.6398 -29.4622 -29.4621 -9.0724 -9.0724 -8.6089 -8.6088 -8.5975 -8.5975 -2.1349 -2.1349 -1.2420 -1.2401 -1.2300 -1.2180 -0.3195 -0.3064 -0.2499 -0.2466 0.1912 0.1914 2.1844 2.1850 2.3034 2.3046 2.9768 2.9770 4.7446 4.7457 4.7861 4.7863 6.3411 6.3412 k = 0.6498 0.2465 0.9592 ( 9345 PWs) bands (ev): -53.3050 -53.3050 -30.2472 -30.2472 -29.6399 -29.6399 -29.4621 -29.4621 -9.0699 -9.0699 -8.6083 -8.6083 -8.5959 -8.5959 -2.1394 -2.1393 -1.2429 -1.2411 -1.2289 -1.2184 -0.3251 -0.3136 -0.2518 -0.2487 0.1940 0.1942 2.1875 2.1881 2.3144 2.3155 2.9770 2.9772 4.7330 4.7340 4.7795 4.7796 6.3441 6.3442 k = 0.6311 0.2487 0.9678 ( 9344 PWs) bands (ev): -53.3049 -53.3049 -30.2474 -30.2474 -29.6401 -29.6401 -29.4620 -29.4620 -9.0676 -9.0676 -8.6079 -8.6078 -8.5945 -8.5945 -2.1432 -2.1432 -1.2438 -1.2420 -1.2278 -1.2187 -0.3301 -0.3202 -0.2534 -0.2505 0.1965 0.1967 2.1904 2.1910 2.3243 2.3253 2.9773 2.9774 4.7222 4.7231 4.7735 4.7737 6.3468 6.3469 k = 0.6124 0.2509 0.9763 ( 9346 PWs) bands (ev): -53.3049 -53.3049 -30.2476 -30.2476 -29.6402 -29.6402 -29.4619 -29.4619 -9.0657 -9.0657 -8.6075 -8.6074 -8.5933 -8.5933 -2.1465 -2.1465 -1.2445 -1.2429 -1.2268 -1.2190 -0.3345 -0.3260 -0.2547 -0.2521 0.1986 0.1989 2.1931 2.1936 2.3330 2.3339 2.9774 2.9776 4.7124 4.7132 4.7683 4.7685 6.3491 6.3492 k = 0.5936 0.2531 0.9849 ( 9340 PWs) bands (ev): -53.3049 -53.3049 -30.2478 -30.2478 -29.6403 -29.6403 -29.4619 -29.4619 -9.0641 -9.0640 -8.6071 -8.6071 -8.5923 -8.5923 -2.1492 -2.1492 -1.2452 -1.2437 -1.2258 -1.2194 -0.3381 -0.3311 -0.2557 -0.2535 0.2005 0.2007 2.1955 2.1959 2.3406 2.3412 2.9776 2.9777 4.7039 4.7045 4.7639 4.7640 6.3511 6.3512 k = 0.5749 0.2553 0.9934 ( 9344 PWs) bands (ev): -53.3048 -53.3048 -30.2479 -30.2479 -29.6404 -29.6404 -29.4619 -29.4618 -9.0627 -9.0627 -8.6069 -8.6068 -8.5915 -8.5914 -2.1515 -2.1515 -1.2457 -1.2445 -1.2248 -1.2197 -0.3410 -0.3355 -0.2564 -0.2546 0.2020 0.2021 2.1975 2.1979 2.3468 2.3473 2.9777 2.9778 4.6966 4.6971 4.7602 4.7603 6.3527 6.3528 k = 0.5562 0.2575 1.0020 ( 9330 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6404 -29.6404 -29.4618 -29.4618 -9.0617 -9.0617 -8.6066 -8.6066 -8.5908 -8.5908 -2.1532 -2.1532 -1.2461 -1.2452 -1.2239 -1.2201 -0.3432 -0.3390 -0.2569 -0.2555 0.2032 0.2033 2.1991 2.1994 2.3517 2.3521 2.9778 2.9779 4.6909 4.6913 4.7574 4.7575 6.3540 6.3541 k = 0.5375 0.2597 1.0105 ( 9324 PWs) bands (ev): -53.3048 -53.3048 -30.2480 -30.2480 -29.6405 -29.6405 -29.4618 -29.4618 -9.0609 -9.0609 -8.6065 -8.6065 -8.5903 -8.5903 -2.1544 -2.1544 -1.2464 -1.2457 -1.2231 -1.2206 -0.3445 -0.3418 -0.2572 -0.2563 0.2040 0.2041 2.2003 2.2005 2.3552 2.3555 2.9779 2.9780 4.6867 4.6870 4.7553 4.7554 6.3549 6.3550 k = 0.5187 0.2619 1.0190 ( 9326 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0605 -9.0605 -8.6064 -8.6064 -8.5900 -8.5900 -2.1551 -2.1551 -1.2465 -1.2461 -1.2223 -1.2211 -0.3451 -0.3437 -0.2573 -0.2568 0.2045 0.2046 2.2011 2.2012 2.3574 2.3575 2.9780 2.9780 4.6842 4.6843 4.7541 4.7541 6.3555 6.3555 k = 0.5000 0.2641 1.0276 ( 9338 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0603 -9.0603 -8.6064 -8.6064 -8.5899 -8.5899 -2.1554 -2.1554 -1.2464 -1.2464 -1.2217 -1.2217 -0.3448 -0.3448 -0.2571 -0.2571 0.2047 0.2047 2.2014 2.2014 2.3581 2.3581 2.9780 2.9780 4.6834 4.6834 4.7537 4.7537 6.3557 6.3557 k = 0.5000 0.2641 1.0276 ( 9338 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0603 -9.0603 -8.6064 -8.6064 -8.5899 -8.5899 -2.1554 -2.1554 -1.2464 -1.2464 -1.2217 -1.2217 -0.3448 -0.3448 -0.2571 -0.2571 0.2047 0.2047 2.2014 2.2014 2.3581 2.3581 2.9780 2.9780 4.6834 4.6834 4.7537 4.7537 6.3557 6.3557 k = 0.5000 0.2439 1.0328 ( 9336 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0603 -9.0603 -8.6064 -8.6064 -8.5900 -8.5900 -2.1553 -2.1552 -1.2465 -1.2464 -1.2218 -1.2217 -0.3447 -0.3444 -0.2573 -0.2569 0.2048 0.2049 2.2010 2.2011 2.3574 2.3576 2.9784 2.9785 4.6833 4.6834 4.7534 4.7535 6.3557 6.3557 k = 0.5000 0.2237 1.0380 ( 9336 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0600 -9.0600 -8.6065 -8.6065 -8.5902 -8.5902 -2.1549 -2.1549 -1.2467 -1.2464 -1.2221 -1.2218 -0.3442 -0.3436 -0.2575 -0.2568 0.2053 0.2054 2.2000 2.2003 2.3553 2.3556 2.9797 2.9798 4.6830 4.6832 4.7526 4.7527 6.3556 6.3557 k = 0.5000 0.2035 1.0432 ( 9336 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0597 -9.0597 -8.6066 -8.6066 -8.5906 -8.5906 -2.1543 -2.1543 -1.2469 -1.2465 -1.2225 -1.2221 -0.3432 -0.3423 -0.2576 -0.2566 0.2060 0.2062 2.1984 2.1988 2.3518 2.3523 2.9819 2.9821 4.6826 4.6829 4.7513 4.7514 6.3556 6.3557 k = 0.5000 0.1833 1.0483 ( 9340 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0592 -9.0592 -8.6067 -8.6067 -8.5910 -8.5910 -2.1535 -2.1535 -1.2473 -1.2468 -1.2231 -1.2226 -0.3418 -0.3406 -0.2577 -0.2563 0.2071 0.2074 2.1962 2.1968 2.3471 2.3478 2.9849 2.9851 4.6821 4.6825 4.7495 4.7495 6.3556 6.3558 k = 0.5000 0.1631 1.0535 ( 9342 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0586 -9.0586 -8.6069 -8.6069 -8.5917 -8.5917 -2.1525 -2.1525 -1.2477 -1.2471 -1.2238 -1.2232 -0.3400 -0.3384 -0.2578 -0.2561 0.2085 0.2088 2.1935 2.1942 2.3412 2.3420 2.9887 2.9890 4.6814 4.6819 4.7471 4.7472 6.3556 6.3558 k = 0.5000 0.1429 1.0587 ( 9348 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0579 -9.0579 -8.6072 -8.6072 -8.5924 -8.5924 -2.1513 -2.1512 -1.2482 -1.2475 -1.2246 -1.2239 -0.3377 -0.3359 -0.2578 -0.2559 0.2102 0.2106 2.1903 2.1911 2.3341 2.3350 2.9933 2.9936 4.6806 4.6812 4.7443 4.7444 6.3556 6.3558 k = 0.5000 0.1227 1.0639 ( 9344 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0570 -9.0570 -8.6074 -8.6074 -8.5932 -8.5932 -2.1498 -2.1498 -1.2487 -1.2479 -1.2256 -1.2248 -0.3351 -0.3331 -0.2578 -0.2556 0.2122 0.2126 2.1866 2.1875 2.3259 2.3269 2.9985 2.9990 4.6796 4.6803 4.7411 4.7412 6.3556 6.3558 k = 0.5000 0.1025 1.0691 ( 9354 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0561 -9.0561 -8.6077 -8.6077 -8.5942 -8.5942 -2.1482 -2.1482 -1.2493 -1.2485 -1.2267 -1.2259 -0.3321 -0.3299 -0.2577 -0.2554 0.2145 0.2149 2.1825 2.1835 2.3168 2.3178 3.0044 3.0049 4.6785 4.6793 4.7374 4.7375 6.3556 6.3559 k = 0.5000 0.0823 1.0743 ( 9354 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0550 -9.0550 -8.6081 -8.6081 -8.5952 -8.5952 -2.1464 -2.1464 -1.2500 -1.2491 -1.2279 -1.2271 -0.3289 -0.3265 -0.2576 -0.2551 0.2171 0.2176 2.1780 2.1790 2.3067 2.3079 3.0109 3.0114 4.6772 4.6781 4.7333 4.7335 6.3556 6.3559 k = 0.5000 0.0621 1.0795 ( 9354 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0539 -9.0539 -8.6084 -8.6084 -8.5963 -8.5963 -2.1445 -2.1444 -1.2507 -1.2498 -1.2293 -1.2284 -0.3254 -0.3229 -0.2574 -0.2547 0.2199 0.2205 2.1733 2.1743 2.2960 2.2972 3.0178 3.0183 4.6758 4.6767 4.7289 4.7291 6.3556 6.3559 k = 0.5000 0.0419 1.0847 ( 9354 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0527 -9.0527 -8.6088 -8.6088 -8.5975 -8.5975 -2.1424 -2.1423 -1.2514 -1.2505 -1.2308 -1.2299 -0.3216 -0.3191 -0.2571 -0.2544 0.2230 0.2236 2.1682 2.1693 2.2847 2.2858 3.0251 3.0256 4.6743 4.6752 4.7242 4.7244 6.3555 6.3558 k = 0.5000 0.0217 1.0899 ( 9346 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0515 -9.0514 -8.6092 -8.6092 -8.5988 -8.5988 -2.1402 -2.1402 -1.2522 -1.2513 -1.2324 -1.2315 -0.3178 -0.3152 -0.2567 -0.2540 0.2264 0.2269 2.1630 2.1640 2.2729 2.2740 3.0327 3.0332 4.6726 4.6735 4.7192 4.7195 6.3555 6.3558 k = 0.5000 0.0015 1.0951 ( 9348 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0502 -9.0501 -8.6096 -8.6096 -8.6001 -8.6001 -2.1380 -2.1379 -1.2531 -1.2522 -1.2340 -1.2331 -0.3138 -0.3113 -0.2561 -0.2535 0.2299 0.2305 2.1576 2.1586 2.2608 2.2619 3.0405 3.0410 4.6708 4.6717 4.7141 4.7144 6.3554 6.3557 k = 0.5000-0.0187 1.1002 ( 9336 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0488 -9.0488 -8.6100 -8.6100 -8.6014 -8.6014 -2.1356 -2.1356 -1.2540 -1.2531 -1.2357 -1.2349 -0.3098 -0.3074 -0.2555 -0.2530 0.2336 0.2342 2.1521 2.1531 2.2486 2.2497 3.0484 3.0489 4.6689 4.6698 4.7089 4.7092 6.3554 6.3557 k = 0.5000-0.0389 1.1054 ( 9340 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0475 -9.0475 -8.6104 -8.6104 -8.6027 -8.6027 -2.1333 -2.1332 -1.2549 -1.2541 -1.2375 -1.2367 -0.3059 -0.3036 -0.2548 -0.2524 0.2374 0.2380 2.1465 2.1474 2.2365 2.2374 3.0563 3.0568 4.6668 4.6677 4.7037 4.7040 6.3553 6.3556 k = 0.5000-0.0591 1.1106 ( 9340 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0462 -9.0462 -8.6108 -8.6108 -8.6040 -8.6040 -2.1309 -2.1308 -1.2558 -1.2551 -1.2392 -1.2385 -0.3021 -0.3000 -0.2539 -0.2517 0.2413 0.2419 2.1409 2.1417 2.2246 2.2255 3.0640 3.0645 4.6647 4.6655 4.6986 4.6989 6.3552 6.3555 k = 0.5000-0.0793 1.1158 ( 9346 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0449 -9.0449 -8.6112 -8.6112 -8.6053 -8.6053 -2.1285 -2.1285 -1.2568 -1.2561 -1.2409 -1.2403 -0.2984 -0.2966 -0.2529 -0.2510 0.2452 0.2458 2.1353 2.1360 2.2131 2.2139 3.0716 3.0721 4.6625 4.6632 4.6936 4.6939 6.3552 6.3554 k = 0.5000-0.0994 1.1210 ( 9348 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0437 -9.0436 -8.6115 -8.6115 -8.6065 -8.6065 -2.1263 -2.1262 -1.2577 -1.2572 -1.2426 -1.2421 -0.2950 -0.2934 -0.2517 -0.2501 0.2491 0.2497 2.1297 2.1303 2.2022 2.2029 3.0789 3.0793 4.6602 4.6608 4.6888 4.6891 6.3551 6.3553 k = 0.5000-0.1196 1.1262 ( 9348 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0425 -9.0424 -8.6119 -8.6119 -8.6077 -8.6077 -2.1241 -2.1240 -1.2587 -1.2583 -1.2441 -1.2437 -0.2918 -0.2906 -0.2505 -0.2492 0.2529 0.2535 2.1242 2.1246 2.1921 2.1926 3.0858 3.0862 4.6579 4.6584 4.6843 4.6847 6.3550 6.3552 k = 0.5000-0.1398 1.1314 ( 9358 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0414 -9.0413 -8.6122 -8.6122 -8.6088 -8.6088 -2.1220 -2.1220 -1.2596 -1.2593 -1.2456 -1.2453 -0.2890 -0.2881 -0.2492 -0.2482 0.2565 0.2571 2.1188 2.1191 2.1829 2.1833 3.0922 3.0926 4.6556 4.6560 4.6803 4.6807 6.3549 6.3551 k = 0.5000-0.1600 1.1366 ( 9352 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0403 -9.0403 -8.6125 -8.6125 -8.6099 -8.6099 -2.1201 -2.1201 -1.2606 -1.2603 -1.2469 -1.2467 -0.2866 -0.2859 -0.2479 -0.2472 0.2600 0.2605 2.1135 2.1138 2.1747 2.1751 3.0981 3.0984 4.6534 4.6536 4.6766 4.6770 6.3548 6.3550 k = 0.5000-0.1802 1.1418 ( 9358 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0394 -9.0394 -8.6128 -8.6128 -8.6108 -8.6108 -2.1184 -2.1184 -1.2614 -1.2613 -1.2481 -1.2479 -0.2845 -0.2841 -0.2466 -0.2462 0.2631 0.2635 2.1086 2.1088 2.1677 2.1679 3.1033 3.1036 4.6512 4.6514 4.6735 4.6739 6.3548 6.3549 k = 0.5000-0.2004 1.1469 ( 9364 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0386 -9.0386 -8.6130 -8.6130 -8.6116 -8.6116 -2.1169 -2.1169 -1.2622 -1.2621 -1.2491 -1.2490 -0.2828 -0.2825 -0.2454 -0.2451 0.2659 0.2663 2.1041 2.1042 2.1618 2.1619 3.1079 3.1081 4.6492 4.6493 4.6708 4.6712 6.3547 6.3548 k = 0.5000-0.2206 1.1521 ( 9370 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0379 -9.0379 -8.6132 -8.6132 -8.6122 -8.6122 -2.1156 -2.1156 -1.2629 -1.2629 -1.2499 -1.2499 -0.2815 -0.2813 -0.2444 -0.2442 0.2683 0.2686 2.1001 2.1002 2.1570 2.1570 3.1117 3.1119 4.6474 4.6475 4.6687 4.6690 6.3546 6.3547 k = 0.5000-0.2408 1.1573 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0374 -9.0374 -8.6134 -8.6134 -8.6128 -8.6128 -2.1146 -2.1146 -1.2635 -1.2635 -1.2506 -1.2506 -0.2805 -0.2804 -0.2435 -0.2434 0.2702 0.2704 2.0969 2.0970 2.1533 2.1533 3.1147 3.1149 4.6460 4.6460 4.6671 4.6673 6.3546 6.3547 k = 0.5000-0.2610 1.1625 ( 9382 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0370 -9.0370 -8.6135 -8.6135 -8.6131 -8.6131 -2.1139 -2.1139 -1.2640 -1.2640 -1.2511 -1.2511 -0.2798 -0.2797 -0.2429 -0.2428 0.2716 0.2718 2.0944 2.0945 2.1507 2.1507 3.1169 3.1170 4.6449 4.6449 4.6659 4.6661 6.3546 6.3546 k = 0.5000-0.2812 1.1677 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0368 -9.0368 -8.6137 -8.6137 -8.6133 -8.6133 -2.1134 -2.1134 -1.2642 -1.2642 -1.2513 -1.2513 -0.2793 -0.2793 -0.2425 -0.2425 0.2725 0.2726 2.0929 2.0930 2.1491 2.1491 3.1183 3.1183 4.6442 4.6442 4.6653 4.6654 6.3546 6.3546 k = 0.5000-0.3014 1.1729 ( 9378 PWs) bands (ev): -53.3048 -53.3048 -30.2481 -30.2481 -29.6405 -29.6405 -29.4618 -29.4618 -9.0367 -9.0367 -8.6137 -8.6137 -8.6134 -8.6134 -2.1133 -2.1133 -1.2643 -1.2643 -1.2514 -1.2514 -0.2792 -0.2792 -0.2423 -0.2423 0.2728 0.2728 2.0924 2.0924 2.1486 2.1486 3.1187 3.1187 4.6440 4.6440 4.6651 4.6651 6.3546 6.3546 Writing output data file TiS3.save init_run : 0.88s CPU 0.61s WALL ( 1 calls) electrons : 762.84s CPU 591.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.29s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 762.84s CPU 591.95s 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 : 0.21s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.35s WALL ( 322 calls) cegterg : 653.74s CPU 516.42s WALL ( 489 calls) Called by sum_band: Called by *egterg: h_psi : 584.00s CPU 420.87s WALL ( 7310 calls) s_psi : 4.96s CPU 4.54s WALL ( 7310 calls) g_psi : 0.27s CPU 0.28s WALL ( 6499 calls) cdiaghg : 100.24s CPU 95.81s WALL ( 6821 calls) cegterg:over : 13.99s CPU 13.42s WALL ( 6499 calls) cegterg:upda : 8.27s CPU 7.55s WALL ( 6499 calls) cegterg:last : 4.70s CPU 4.88s WALL ( 1694 calls) cdiaghg:chol : 4.20s CPU 4.02s WALL ( 6821 calls) cdiaghg:inve : 1.48s CPU 1.40s WALL ( 6821 calls) cdiaghg:para : 7.79s CPU 7.63s WALL ( 13642 calls) Called by h_psi: h_psi:vloc : 566.64s CPU 406.18s WALL ( 7310 calls) h_psi:vnl : 17.08s CPU 14.45s WALL ( 7310 calls) add_vuspsi : 8.71s CPU 7.15s WALL ( 7310 calls) General routines calbec : 8.35s CPU 7.28s WALL ( 7310 calls) fft : 0.09s CPU 0.05s WALL ( 15 calls) fftw : 552.16s CPU 394.33s WALL ( 768940 calls) davcio : 0.46s CPU 2.10s WALL ( 644 calls) Parallel routines fft_scatter : 311.94s CPU 265.64s WALL ( 768955 calls) PWSCF : 13m27.04s CPU 15m23.32s WALL This run was terminated on: 17:32:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=