Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:18:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./S.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 47 13 1118 920 146 Max 53 48 14 1122 933 148 Sum 1905 1699 497 40331 33371 5297 bravais-lattice index = 14 lattice parameter (alat) = 12.1068 a.u. unit-cell volume = 975.7613 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.106801 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.425617 celldm(5)= -0.425617 celldm(6)= -0.425617 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.425617 0.904904 0.000000 ) a(3) = ( -0.425617 -0.670532 0.607649 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.470345 1.219450 ) b(2) = ( 0.000000 1.105090 1.219450 ) b(3) = ( 0.000000 0.000000 1.645686 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 286 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0103155 -0.0162513 0.0062682), wk = 0.0034965 k( 3) = ( 0.0206309 -0.0325026 0.0125364), wk = 0.0034965 k( 4) = ( 0.0309464 -0.0487540 0.0188045), wk = 0.0034965 k( 5) = ( 0.0412618 -0.0650053 0.0250727), wk = 0.0034965 k( 6) = ( 0.0515773 -0.0812566 0.0313409), wk = 0.0034965 k( 7) = ( 0.0618927 -0.0975080 0.0376091), wk = 0.0034965 k( 8) = ( 0.0722082 -0.1137593 0.0438773), wk = 0.0034965 k( 9) = ( 0.0825236 -0.1300106 0.0501454), wk = 0.0034965 k( 10) = ( 0.0928391 -0.1462619 0.0564136), wk = 0.0034965 k( 11) = ( 0.1031545 -0.1625133 0.0626818), wk = 0.0034965 k( 12) = ( 0.1134700 -0.1787646 0.0689500), wk = 0.0034965 k( 13) = ( 0.1237854 -0.1950159 0.0752181), wk = 0.0034965 k( 14) = ( 0.1341009 -0.2112672 0.0814863), wk = 0.0034965 k( 15) = ( 0.1444163 -0.2275186 0.0877545), wk = 0.0034965 k( 16) = ( 0.1547318 -0.2437699 0.0940227), wk = 0.0034965 k( 17) = ( 0.1650472 -0.2600212 0.1002908), wk = 0.0034965 k( 18) = ( 0.1753627 -0.2762725 0.1065590), wk = 0.0034965 k( 19) = ( 0.1856781 -0.2925239 0.1128272), wk = 0.0034965 k( 20) = ( 0.1959936 -0.3087752 0.1190954), wk = 0.0034965 k( 21) = ( 0.2063091 -0.3250265 0.1253636), wk = 0.0034965 k( 22) = ( 0.2166245 -0.3412779 0.1316318), wk = 0.0034965 k( 23) = ( 0.2269400 -0.3575292 0.1378999), wk = 0.0034965 k( 24) = ( 0.2372554 -0.3737805 0.1441681), wk = 0.0034965 k( 25) = ( 0.2475709 -0.3900318 0.1504363), wk = 0.0034965 k( 26) = ( 0.2578863 -0.4062832 0.1567045), wk = 0.0034965 k( 27) = ( 0.2682018 -0.4225345 0.1629726), wk = 0.0034965 k( 28) = ( 0.2785172 -0.4387858 0.1692408), wk = 0.0034965 k( 29) = ( 0.2888327 -0.4550371 0.1755090), wk = 0.0034965 k( 30) = ( 0.2991481 -0.4712885 0.1817772), wk = 0.0034965 k( 31) = ( 0.3094636 -0.4875398 0.1880453), wk = 0.0034965 k( 32) = ( 0.3197790 -0.5037911 0.1943135), wk = 0.0034965 k( 33) = ( 0.3300945 -0.5200424 0.2005817), wk = 0.0034965 k( 34) = ( 0.3404099 -0.5362938 0.2068499), wk = 0.0034965 k( 35) = ( 0.3507254 -0.5525451 0.2131181), wk = 0.0034965 k( 36) = ( 0.3507254 -0.5525451 0.2131181), wk = 0.0034965 k( 37) = ( 0.3552489 -0.5454187 0.2315946), wk = 0.0034965 k( 38) = ( 0.3597723 -0.5382922 0.2500711), wk = 0.0034965 k( 39) = ( 0.3642958 -0.5311658 0.2685476), wk = 0.0034965 k( 40) = ( 0.3688193 -0.5240393 0.2870241), wk = 0.0034965 k( 41) = ( 0.3733428 -0.5169129 0.3055006), wk = 0.0034965 k( 42) = ( 0.3778662 -0.5097865 0.3239771), wk = 0.0034965 k( 43) = ( 0.3823897 -0.5026600 0.3424537), wk = 0.0034965 k( 44) = ( 0.3869132 -0.4955336 0.3609302), wk = 0.0034965 k( 45) = ( 0.3914366 -0.4884072 0.3794067), wk = 0.0034965 k( 46) = ( 0.3959601 -0.4812807 0.3978832), wk = 0.0034965 k( 47) = ( 0.4004836 -0.4741543 0.4163597), wk = 0.0034965 k( 48) = ( 0.4050071 -0.4670278 0.4348362), wk = 0.0034965 k( 49) = ( 0.4095305 -0.4599014 0.4533127), wk = 0.0034965 k( 50) = ( 0.4140540 -0.4527750 0.4717892), wk = 0.0034965 k( 51) = ( 0.4185775 -0.4456485 0.4902657), wk = 0.0034965 k( 52) = ( 0.4231010 -0.4385221 0.5087422), wk = 0.0034965 k( 53) = ( 0.4276244 -0.4313957 0.5272187), wk = 0.0034965 k( 54) = ( 0.4321479 -0.4242692 0.5456953), wk = 0.0034965 k( 55) = ( 0.4366714 -0.4171428 0.5641718), wk = 0.0034965 k( 56) = ( 0.4411949 -0.4100163 0.5826483), wk = 0.0034965 k( 57) = ( 0.4457183 -0.4028899 0.6011248), wk = 0.0034965 k( 58) = ( 0.4502418 -0.3957635 0.6196013), wk = 0.0034965 k( 59) = ( 0.4547653 -0.3886370 0.6380778), wk = 0.0034965 k( 60) = ( 0.4592887 -0.3815106 0.6565543), wk = 0.0034965 k( 61) = ( 0.4638122 -0.3743841 0.6750308), wk = 0.0034965 k( 62) = ( 0.4683357 -0.3672577 0.6935073), wk = 0.0034965 k( 63) = ( 0.4728592 -0.3601313 0.7119838), wk = 0.0034965 k( 64) = ( 0.4773826 -0.3530048 0.7304604), wk = 0.0034965 k( 65) = ( 0.4819061 -0.3458784 0.7489369), wk = 0.0034965 k( 66) = ( 0.4864296 -0.3387520 0.7674134), wk = 0.0034965 k( 67) = ( 0.4909531 -0.3316255 0.7858899), wk = 0.0034965 k( 68) = ( 0.4954765 -0.3244991 0.8043664), wk = 0.0034965 k( 69) = ( 0.5000000 -0.3173726 0.8228429), wk = 0.0034965 k( 70) = ( 0.5000000 -0.3173726 0.8228429), wk = 0.0034965 k( 71) = ( 0.4914700 -0.2992371 0.8228429), wk = 0.0034965 k( 72) = ( 0.4829401 -0.2811015 0.8228429), wk = 0.0034965 k( 73) = ( 0.4744101 -0.2629659 0.8228429), wk = 0.0034965 k( 74) = ( 0.4658801 -0.2448303 0.8228429), wk = 0.0034965 k( 75) = ( 0.4573501 -0.2266947 0.8228429), wk = 0.0034965 k( 76) = ( 0.4488201 -0.2085592 0.8228429), wk = 0.0034965 k( 77) = ( 0.4402902 -0.1904236 0.8228429), wk = 0.0034965 k( 78) = ( 0.4317602 -0.1722880 0.8228429), wk = 0.0034965 k( 79) = ( 0.4232302 -0.1541524 0.8228429), wk = 0.0034965 k( 80) = ( 0.4147002 -0.1360168 0.8228429), wk = 0.0034965 k( 81) = ( 0.4061703 -0.1178813 0.8228429), wk = 0.0034965 k( 82) = ( 0.3976403 -0.0997457 0.8228429), wk = 0.0034965 k( 83) = ( 0.3891103 -0.0816101 0.8228429), wk = 0.0034965 k( 84) = ( 0.3805803 -0.0634745 0.8228429), wk = 0.0034965 k( 85) = ( 0.3720503 -0.0453389 0.8228429), wk = 0.0034965 k( 86) = ( 0.3635204 -0.0272034 0.8228429), wk = 0.0034965 k( 87) = ( 0.3549904 -0.0090678 0.8228429), wk = 0.0034965 k( 88) = ( 0.3464604 0.0090678 0.8228429), wk = 0.0034965 k( 89) = ( 0.3379304 0.0272034 0.8228429), wk = 0.0034965 k( 90) = ( 0.3294005 0.0453389 0.8228429), wk = 0.0034965 k( 91) = ( 0.3208705 0.0634745 0.8228429), wk = 0.0034965 k( 92) = ( 0.3123405 0.0816101 0.8228429), wk = 0.0034965 k( 93) = ( 0.3038105 0.0997457 0.8228429), wk = 0.0034965 k( 94) = ( 0.2952805 0.1178813 0.8228429), wk = 0.0034965 k( 95) = ( 0.2867506 0.1360168 0.8228429), wk = 0.0034965 k( 96) = ( 0.2782206 0.1541524 0.8228429), wk = 0.0034965 k( 97) = ( 0.2696906 0.1722880 0.8228429), wk = 0.0034965 k( 98) = ( 0.2611606 0.1904236 0.8228429), wk = 0.0034965 k( 99) = ( 0.2526307 0.2085592 0.8228429), wk = 0.0034965 k( 100) = ( 0.2441007 0.2266947 0.8228429), wk = 0.0034965 k( 101) = ( 0.2355707 0.2448303 0.8228429), wk = 0.0034965 k( 102) = ( 0.2270407 0.2629659 0.8228429), wk = 0.0034965 k( 103) = ( 0.2185108 0.2811015 0.8228429), wk = 0.0034965 k( 104) = ( 0.2099808 0.2992371 0.8228429), wk = 0.0034965 k( 105) = ( 0.2014508 0.3173726 0.8228429), wk = 0.0034965 k( 106) = ( 0.2014508 0.3173726 0.8228429), wk = 0.0034965 k( 107) = ( 0.1969741 0.3103199 0.8045575), wk = 0.0034965 k( 108) = ( 0.1924974 0.3032672 0.7862721), wk = 0.0034965 k( 109) = ( 0.1880207 0.2962145 0.7679867), wk = 0.0034965 k( 110) = ( 0.1835440 0.2891617 0.7497013), wk = 0.0034965 k( 111) = ( 0.1790674 0.2821090 0.7314159), wk = 0.0034965 k( 112) = ( 0.1745907 0.2750563 0.7131305), wk = 0.0034965 k( 113) = ( 0.1701140 0.2680036 0.6948451), wk = 0.0034965 k( 114) = ( 0.1656373 0.2609508 0.6765597), wk = 0.0034965 k( 115) = ( 0.1611606 0.2538981 0.6582743), wk = 0.0034965 k( 116) = ( 0.1566839 0.2468454 0.6399889), wk = 0.0034965 k( 117) = ( 0.1522073 0.2397927 0.6217035), wk = 0.0034965 k( 118) = ( 0.1477306 0.2327399 0.6034181), wk = 0.0034965 k( 119) = ( 0.1432539 0.2256872 0.5851328), wk = 0.0034965 k( 120) = ( 0.1387772 0.2186345 0.5668473), wk = 0.0034965 k( 121) = ( 0.1343005 0.2115818 0.5485620), wk = 0.0034965 k( 122) = ( 0.1298238 0.2045290 0.5302765), wk = 0.0034965 k( 123) = ( 0.1253472 0.1974763 0.5119912), wk = 0.0034965 k( 124) = ( 0.1208705 0.1904236 0.4937057), wk = 0.0034965 k( 125) = ( 0.1163938 0.1833709 0.4754203), wk = 0.0034965 k( 126) = ( 0.1119171 0.1763181 0.4571350), wk = 0.0034965 k( 127) = ( 0.1074404 0.1692654 0.4388495), wk = 0.0034965 k( 128) = ( 0.1029637 0.1622127 0.4205642), wk = 0.0034965 k( 129) = ( 0.0984871 0.1551600 0.4022787), wk = 0.0034965 k( 130) = ( 0.0940104 0.1481072 0.3839934), wk = 0.0034965 k( 131) = ( 0.0895337 0.1410545 0.3657079), wk = 0.0034965 k( 132) = ( 0.0850570 0.1340018 0.3474226), wk = 0.0034965 k( 133) = ( 0.0805803 0.1269491 0.3291372), wk = 0.0034965 k( 134) = ( 0.0761036 0.1198963 0.3108518), wk = 0.0034965 k( 135) = ( 0.0716269 0.1128436 0.2925664), wk = 0.0034965 k( 136) = ( 0.0671503 0.1057909 0.2742810), wk = 0.0034965 k( 137) = ( 0.0626736 0.0987382 0.2559956), wk = 0.0034965 k( 138) = ( 0.0581969 0.0916854 0.2377102), wk = 0.0034965 k( 139) = ( 0.0537202 0.0846327 0.2194248), wk = 0.0034965 k( 140) = ( 0.0492435 0.0775800 0.2011394), wk = 0.0034965 k( 141) = ( 0.0447668 0.0705273 0.1828540), wk = 0.0034965 k( 142) = ( 0.0402902 0.0634745 0.1645686), wk = 0.0034965 k( 143) = ( 0.0358135 0.0564218 0.1462832), wk = 0.0034965 k( 144) = ( 0.0313368 0.0493691 0.1279978), wk = 0.0034965 k( 145) = ( 0.0268601 0.0423164 0.1097124), wk = 0.0034965 k( 146) = ( 0.0223834 0.0352636 0.0914270), wk = 0.0034965 k( 147) = ( 0.0179067 0.0282109 0.0731416), wk = 0.0034965 k( 148) = ( 0.0134301 0.0211582 0.0548562), wk = 0.0034965 k( 149) = ( 0.0089534 0.0141055 0.0365708), wk = 0.0034965 k( 150) = ( 0.0044767 0.0070527 0.0182854), wk = 0.0034965 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 153) = ( 0.0166667 -0.0105791 0.0000000), wk = 0.0034965 k( 154) = ( 0.0333333 -0.0211582 0.0000000), wk = 0.0034965 k( 155) = ( 0.0500000 -0.0317373 0.0000000), wk = 0.0034965 k( 156) = ( 0.0666667 -0.0423164 0.0000000), wk = 0.0034965 k( 157) = ( 0.0833333 -0.0528954 0.0000000), wk = 0.0034965 k( 158) = ( 0.1000000 -0.0634745 0.0000000), wk = 0.0034965 k( 159) = ( 0.1166667 -0.0740536 0.0000000), wk = 0.0034965 k( 160) = ( 0.1333333 -0.0846327 0.0000000), wk = 0.0034965 k( 161) = ( 0.1500000 -0.0952118 0.0000000), wk = 0.0034965 k( 162) = ( 0.1666667 -0.1057909 0.0000000), wk = 0.0034965 k( 163) = ( 0.1833333 -0.1163700 0.0000000), wk = 0.0034965 k( 164) = ( 0.2000000 -0.1269491 0.0000000), wk = 0.0034965 k( 165) = ( 0.2166667 -0.1375281 0.0000000), wk = 0.0034965 k( 166) = ( 0.2333333 -0.1481072 0.0000000), wk = 0.0034965 k( 167) = ( 0.2500000 -0.1586863 0.0000000), wk = 0.0034965 k( 168) = ( 0.2666667 -0.1692654 0.0000000), wk = 0.0034965 k( 169) = ( 0.2833333 -0.1798445 0.0000000), wk = 0.0034965 k( 170) = ( 0.3000000 -0.1904236 0.0000000), wk = 0.0034965 k( 171) = ( 0.3166667 -0.2010027 0.0000000), wk = 0.0034965 k( 172) = ( 0.3333333 -0.2115818 0.0000000), wk = 0.0034965 k( 173) = ( 0.3500000 -0.2221609 0.0000000), wk = 0.0034965 k( 174) = ( 0.3666667 -0.2327399 0.0000000), wk = 0.0034965 k( 175) = ( 0.3833333 -0.2433190 0.0000000), wk = 0.0034965 k( 176) = ( 0.4000000 -0.2538981 0.0000000), wk = 0.0034965 k( 177) = ( 0.4166667 -0.2644772 0.0000000), wk = 0.0034965 k( 178) = ( 0.4333333 -0.2750563 0.0000000), wk = 0.0034965 k( 179) = ( 0.4500000 -0.2856354 0.0000000), wk = 0.0034965 k( 180) = ( 0.4666667 -0.2962145 0.0000000), wk = 0.0034965 k( 181) = ( 0.4833333 -0.3067936 0.0000000), wk = 0.0034965 k( 182) = ( 0.5000000 -0.3173726 0.0000000), wk = 0.0034965 k( 183) = ( 0.5000000 -0.3173726 0.0000000), wk = 0.0034965 k( 184) = ( 0.5082930 -0.3043075 -0.0118399), wk = 0.0034965 k( 185) = ( 0.5165861 -0.2912424 -0.0236798), wk = 0.0034965 k( 186) = ( 0.5248791 -0.2781772 -0.0355197), wk = 0.0034965 k( 187) = ( 0.5331721 -0.2651121 -0.0473596), wk = 0.0034965 k( 188) = ( 0.5414652 -0.2520470 -0.0591995), wk = 0.0034965 k( 189) = ( 0.5497582 -0.2389818 -0.0710394), wk = 0.0034965 k( 190) = ( 0.5580512 -0.2259167 -0.0828792), wk = 0.0034965 k( 191) = ( 0.5663443 -0.2128516 -0.0947191), wk = 0.0034965 k( 192) = ( 0.5746373 -0.1997864 -0.1065590), wk = 0.0034965 k( 193) = ( 0.5829303 -0.1867213 -0.1183989), wk = 0.0034965 k( 194) = ( 0.5912234 -0.1736561 -0.1302388), wk = 0.0034965 k( 195) = ( 0.5995164 -0.1605910 -0.1420787), wk = 0.0034965 k( 196) = ( 0.6078094 -0.1475259 -0.1539186), wk = 0.0034965 k( 197) = ( 0.6161025 -0.1344607 -0.1657585), wk = 0.0034965 k( 198) = ( 0.6243955 -0.1213956 -0.1775984), wk = 0.0034965 k( 199) = ( 0.6326885 -0.1083305 -0.1894383), wk = 0.0034965 k( 200) = ( 0.6409816 -0.0952653 -0.2012782), wk = 0.0034965 k( 201) = ( 0.6492746 -0.0822002 -0.2131181), wk = 0.0034965 k( 202) = ( 0.6492746 -0.0822002 -0.2131181), wk = 0.0034965 k( 203) = ( 0.6537981 -0.0750738 -0.1946416), wk = 0.0034965 k( 204) = ( 0.6583216 -0.0679473 -0.1761651), wk = 0.0034965 k( 205) = ( 0.6628450 -0.0608209 -0.1576886), wk = 0.0034965 k( 206) = ( 0.6673685 -0.0536944 -0.1392120), wk = 0.0034965 k( 207) = ( 0.6718920 -0.0465680 -0.1207355), wk = 0.0034965 k( 208) = ( 0.6764154 -0.0394416 -0.1022590), wk = 0.0034965 k( 209) = ( 0.6809389 -0.0323151 -0.0837825), wk = 0.0034965 k( 210) = ( 0.6854624 -0.0251887 -0.0653060), wk = 0.0034965 k( 211) = ( 0.6899859 -0.0180623 -0.0468295), wk = 0.0034965 k( 212) = ( 0.6945093 -0.0109358 -0.0283530), wk = 0.0034965 k( 213) = ( 0.6990328 -0.0038094 -0.0098764), wk = 0.0034965 k( 214) = ( 0.7035563 0.0033171 0.0086001), wk = 0.0034965 k( 215) = ( 0.7080798 0.0104435 0.0270765), wk = 0.0034965 k( 216) = ( 0.7126032 0.0175699 0.0455530), wk = 0.0034965 k( 217) = ( 0.7171267 0.0246964 0.0640296), wk = 0.0034965 k( 218) = ( 0.7216502 0.0318228 0.0825061), wk = 0.0034965 k( 219) = ( 0.7261736 0.0389492 0.1009826), wk = 0.0034965 k( 220) = ( 0.7306971 0.0460757 0.1194591), wk = 0.0034965 k( 221) = ( 0.7352206 0.0532021 0.1379356), wk = 0.0034965 k( 222) = ( 0.7397441 0.0603286 0.1564121), wk = 0.0034965 k( 223) = ( 0.7442675 0.0674550 0.1748886), wk = 0.0034965 k( 224) = ( 0.7487910 0.0745814 0.1933652), wk = 0.0034965 k( 225) = ( 0.7533145 0.0817079 0.2118417), wk = 0.0034965 k( 226) = ( 0.7578379 0.0888343 0.2303182), wk = 0.0034965 k( 227) = ( 0.7623614 0.0959608 0.2487947), wk = 0.0034965 k( 228) = ( 0.7668849 0.1030872 0.2672712), wk = 0.0034965 k( 229) = ( 0.7714084 0.1102136 0.2857477), wk = 0.0034965 k( 230) = ( 0.7759318 0.1173401 0.3042242), wk = 0.0034965 k( 231) = ( 0.7804553 0.1244665 0.3227007), wk = 0.0034965 k( 232) = ( 0.7849788 0.1315929 0.3411772), wk = 0.0034965 k( 233) = ( 0.7895023 0.1387194 0.3596537), wk = 0.0034965 k( 234) = ( 0.7940257 0.1458458 0.3781303), wk = 0.0034965 k( 235) = ( 0.7985492 0.1529723 0.3966068), wk = 0.0034965 k( 236) = ( 0.7985492 0.1529723 0.3966068), wk = 0.0034965 k( 237) = ( 0.7828361 0.1572986 0.4078235), wk = 0.0034965 k( 238) = ( 0.7671230 0.1616249 0.4190403), wk = 0.0034965 k( 239) = ( 0.7514099 0.1659512 0.4302570), wk = 0.0034965 k( 240) = ( 0.7356967 0.1702776 0.4414737), wk = 0.0034965 k( 241) = ( 0.7199836 0.1746039 0.4526905), wk = 0.0034965 k( 242) = ( 0.7042705 0.1789302 0.4639072), wk = 0.0034965 k( 243) = ( 0.6885574 0.1832565 0.4751239), wk = 0.0034965 k( 244) = ( 0.6728443 0.1875829 0.4863407), wk = 0.0034965 k( 245) = ( 0.6571312 0.1919092 0.4975574), wk = 0.0034965 k( 246) = ( 0.6414180 0.1962355 0.5087742), wk = 0.0034965 k( 247) = ( 0.6257049 0.2005618 0.5199909), wk = 0.0034965 k( 248) = ( 0.6099918 0.2048882 0.5312077), wk = 0.0034965 k( 249) = ( 0.5942787 0.2092145 0.5424244), wk = 0.0034965 k( 250) = ( 0.5785656 0.2135408 0.5536411), wk = 0.0034965 k( 251) = ( 0.5628525 0.2178672 0.5648579), wk = 0.0034965 k( 252) = ( 0.5471394 0.2221935 0.5760746), wk = 0.0034965 k( 253) = ( 0.5314262 0.2265198 0.5872913), wk = 0.0034965 k( 254) = ( 0.5157131 0.2308461 0.5985081), wk = 0.0034965 k( 255) = ( 0.5000000 0.2351725 0.6097248), wk = 0.0034965 k( 256) = ( 0.5000000 0.2351725 0.6097248), wk = 0.0034965 k( 257) = ( 0.5000000 0.2167543 0.6168288), wk = 0.0034965 k( 258) = ( 0.5000000 0.1983361 0.6239327), wk = 0.0034965 k( 259) = ( 0.5000000 0.1799179 0.6310366), wk = 0.0034965 k( 260) = ( 0.5000000 0.1614998 0.6381406), wk = 0.0034965 k( 261) = ( 0.5000000 0.1430816 0.6452445), wk = 0.0034965 k( 262) = ( 0.5000000 0.1246634 0.6523485), wk = 0.0034965 k( 263) = ( 0.5000000 0.1062453 0.6594524), wk = 0.0034965 k( 264) = ( 0.5000000 0.0878271 0.6665563), wk = 0.0034965 k( 265) = ( 0.5000000 0.0694089 0.6736603), wk = 0.0034965 k( 266) = ( 0.5000000 0.0509907 0.6807642), wk = 0.0034965 k( 267) = ( 0.5000000 0.0325726 0.6878681), wk = 0.0034965 k( 268) = ( 0.5000000 0.0141544 0.6949721), wk = 0.0034965 k( 269) = ( 0.5000000 -0.0042638 0.7020760), wk = 0.0034965 k( 270) = ( 0.5000000 -0.0226819 0.7091799), wk = 0.0034965 k( 271) = ( 0.5000000 -0.0411001 0.7162839), wk = 0.0034965 k( 272) = ( 0.5000000 -0.0595183 0.7233878), wk = 0.0034965 k( 273) = ( 0.5000000 -0.0779364 0.7304917), wk = 0.0034965 k( 274) = ( 0.5000000 -0.0963546 0.7375957), wk = 0.0034965 k( 275) = ( 0.5000000 -0.1147728 0.7446996), wk = 0.0034965 k( 276) = ( 0.5000000 -0.1331909 0.7518036), wk = 0.0034965 k( 277) = ( 0.5000000 -0.1516091 0.7589075), wk = 0.0034965 k( 278) = ( 0.5000000 -0.1700273 0.7660114), wk = 0.0034965 k( 279) = ( 0.5000000 -0.1884455 0.7731154), wk = 0.0034965 k( 280) = ( 0.5000000 -0.2068636 0.7802193), wk = 0.0034965 k( 281) = ( 0.5000000 -0.2252818 0.7873232), wk = 0.0034965 k( 282) = ( 0.5000000 -0.2437000 0.7944272), wk = 0.0034965 k( 283) = ( 0.5000000 -0.2621181 0.8015311), wk = 0.0034965 k( 284) = ( 0.5000000 -0.2805363 0.8086350), wk = 0.0034965 k( 285) = ( 0.5000000 -0.2989545 0.8157390), wk = 0.0034965 k( 286) = ( 0.5000000 -0.3173726 0.8228429), wk = 0.0034965 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0103155 -0.0190963 0.0103154), wk = 0.0034965 k( 3) = ( 0.0206309 -0.0381926 0.0206309), wk = 0.0034965 k( 4) = ( 0.0309464 -0.0572889 0.0309464), wk = 0.0034965 k( 5) = ( 0.0412618 -0.0763852 0.0412618), wk = 0.0034965 k( 6) = ( 0.0515773 -0.0954816 0.0515773), wk = 0.0034965 k( 7) = ( 0.0618927 -0.1145779 0.0618927), wk = 0.0034965 k( 8) = ( 0.0722082 -0.1336742 0.0722082), wk = 0.0034965 k( 9) = ( 0.0825236 -0.1527705 0.0825236), wk = 0.0034965 k( 10) = ( 0.0928391 -0.1718668 0.0928391), wk = 0.0034965 k( 11) = ( 0.1031545 -0.1909631 0.1031545), wk = 0.0034965 k( 12) = ( 0.1134700 -0.2100594 0.1134700), wk = 0.0034965 k( 13) = ( 0.1237854 -0.2291557 0.1237854), wk = 0.0034965 k( 14) = ( 0.1341009 -0.2482520 0.1341009), wk = 0.0034965 k( 15) = ( 0.1444163 -0.2673484 0.1444163), wk = 0.0034965 k( 16) = ( 0.1547318 -0.2864447 0.1547318), wk = 0.0034965 k( 17) = ( 0.1650472 -0.3055410 0.1650472), wk = 0.0034965 k( 18) = ( 0.1753627 -0.3246373 0.1753627), wk = 0.0034965 k( 19) = ( 0.1856781 -0.3437336 0.1856781), wk = 0.0034965 k( 20) = ( 0.1959936 -0.3628299 0.1959936), wk = 0.0034965 k( 21) = ( 0.2063091 -0.3819262 0.2063091), wk = 0.0034965 k( 22) = ( 0.2166245 -0.4010225 0.2166245), wk = 0.0034965 k( 23) = ( 0.2269400 -0.4201189 0.2269400), wk = 0.0034965 k( 24) = ( 0.2372554 -0.4392152 0.2372554), wk = 0.0034965 k( 25) = ( 0.2475709 -0.4583115 0.2475709), wk = 0.0034965 k( 26) = ( 0.2578863 -0.4774078 0.2578863), wk = 0.0034965 k( 27) = ( 0.2682018 -0.4965041 0.2682018), wk = 0.0034965 k( 28) = ( 0.2785172 -0.5156004 0.2785172), wk = 0.0034965 k( 29) = ( 0.2888327 -0.5346967 0.2888327), wk = 0.0034965 k( 30) = ( 0.2991481 -0.5537930 0.2991481), wk = 0.0034965 k( 31) = ( 0.3094636 -0.5728894 0.3094636), wk = 0.0034965 k( 32) = ( 0.3197790 -0.5919857 0.3197790), wk = 0.0034965 k( 33) = ( 0.3300945 -0.6110820 0.3300945), wk = 0.0034965 k( 34) = ( 0.3404099 -0.6301783 0.3404099), wk = 0.0034965 k( 35) = ( 0.3507254 -0.6492746 0.3507254), wk = 0.0034965 k( 36) = ( 0.3507254 -0.6492746 0.3507254), wk = 0.0034965 k( 37) = ( 0.3552489 -0.6447511 0.3552489), wk = 0.0034965 k( 38) = ( 0.3597723 -0.6402277 0.3597723), wk = 0.0034965 k( 39) = ( 0.3642958 -0.6357042 0.3642958), wk = 0.0034965 k( 40) = ( 0.3688193 -0.6311807 0.3688193), wk = 0.0034965 k( 41) = ( 0.3733428 -0.6266572 0.3733428), wk = 0.0034965 k( 42) = ( 0.3778662 -0.6221338 0.3778662), wk = 0.0034965 k( 43) = ( 0.3823897 -0.6176103 0.3823897), wk = 0.0034965 k( 44) = ( 0.3869132 -0.6130868 0.3869132), wk = 0.0034965 k( 45) = ( 0.3914366 -0.6085633 0.3914366), wk = 0.0034965 k( 46) = ( 0.3959601 -0.6040399 0.3959601), wk = 0.0034965 k( 47) = ( 0.4004836 -0.5995164 0.4004836), wk = 0.0034965 k( 48) = ( 0.4050071 -0.5949929 0.4050071), wk = 0.0034965 k( 49) = ( 0.4095305 -0.5904695 0.4095305), wk = 0.0034965 k( 50) = ( 0.4140540 -0.5859460 0.4140540), wk = 0.0034965 k( 51) = ( 0.4185775 -0.5814225 0.4185775), wk = 0.0034965 k( 52) = ( 0.4231010 -0.5768990 0.4231010), wk = 0.0034965 k( 53) = ( 0.4276244 -0.5723756 0.4276244), wk = 0.0034965 k( 54) = ( 0.4321479 -0.5678521 0.4321479), wk = 0.0034965 k( 55) = ( 0.4366714 -0.5633286 0.4366714), wk = 0.0034965 k( 56) = ( 0.4411949 -0.5588051 0.4411948), wk = 0.0034965 k( 57) = ( 0.4457183 -0.5542817 0.4457183), wk = 0.0034965 k( 58) = ( 0.4502418 -0.5497582 0.4502418), wk = 0.0034965 k( 59) = ( 0.4547653 -0.5452347 0.4547653), wk = 0.0034965 k( 60) = ( 0.4592887 -0.5407113 0.4592887), wk = 0.0034965 k( 61) = ( 0.4638122 -0.5361878 0.4638122), wk = 0.0034965 k( 62) = ( 0.4683357 -0.5316643 0.4683357), wk = 0.0034965 k( 63) = ( 0.4728592 -0.5271408 0.4728592), wk = 0.0034965 k( 64) = ( 0.4773826 -0.5226174 0.4773826), wk = 0.0034965 k( 65) = ( 0.4819061 -0.5180939 0.4819061), wk = 0.0034965 k( 66) = ( 0.4864296 -0.5135704 0.4864296), wk = 0.0034965 k( 67) = ( 0.4909531 -0.5090469 0.4909530), wk = 0.0034965 k( 68) = ( 0.4954765 -0.5045235 0.4954765), wk = 0.0034965 k( 69) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 k( 70) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 k( 71) = ( 0.4914700 -0.4799585 0.4914700), wk = 0.0034965 k( 72) = ( 0.4829401 -0.4599171 0.4829400), wk = 0.0034965 k( 73) = ( 0.4744101 -0.4398756 0.4744101), wk = 0.0034965 k( 74) = ( 0.4658801 -0.4198342 0.4658801), wk = 0.0034965 k( 75) = ( 0.4573501 -0.3997927 0.4573501), wk = 0.0034965 k( 76) = ( 0.4488201 -0.3797513 0.4488201), wk = 0.0034965 k( 77) = ( 0.4402902 -0.3597098 0.4402902), wk = 0.0034965 k( 78) = ( 0.4317602 -0.3396684 0.4317602), wk = 0.0034965 k( 79) = ( 0.4232302 -0.3196269 0.4232302), wk = 0.0034965 k( 80) = ( 0.4147002 -0.2995855 0.4147002), wk = 0.0034965 k( 81) = ( 0.4061703 -0.2795440 0.4061702), wk = 0.0034965 k( 82) = ( 0.3976403 -0.2595026 0.3976403), wk = 0.0034965 k( 83) = ( 0.3891103 -0.2394611 0.3891103), wk = 0.0034965 k( 84) = ( 0.3805803 -0.2194197 0.3805803), wk = 0.0034965 k( 85) = ( 0.3720503 -0.1993782 0.3720503), wk = 0.0034965 k( 86) = ( 0.3635204 -0.1793368 0.3635204), wk = 0.0034965 k( 87) = ( 0.3549904 -0.1592953 0.3549904), wk = 0.0034965 k( 88) = ( 0.3464604 -0.1392539 0.3464604), wk = 0.0034965 k( 89) = ( 0.3379304 -0.1192124 0.3379304), wk = 0.0034965 k( 90) = ( 0.3294005 -0.0991710 0.3294004), wk = 0.0034965 k( 91) = ( 0.3208705 -0.0791295 0.3208705), wk = 0.0034965 k( 92) = ( 0.3123405 -0.0590881 0.3123405), wk = 0.0034965 k( 93) = ( 0.3038105 -0.0390466 0.3038105), wk = 0.0034965 k( 94) = ( 0.2952805 -0.0190052 0.2952805), wk = 0.0034965 k( 95) = ( 0.2867506 0.0010363 0.2867506), wk = 0.0034965 k( 96) = ( 0.2782206 0.0210777 0.2782206), wk = 0.0034965 k( 97) = ( 0.2696906 0.0411192 0.2696906), wk = 0.0034965 k( 98) = ( 0.2611606 0.0611606 0.2611606), wk = 0.0034965 k( 99) = ( 0.2526307 0.0812021 0.2526307), wk = 0.0034965 k( 100) = ( 0.2441007 0.1012435 0.2441007), wk = 0.0034965 k( 101) = ( 0.2355707 0.1212850 0.2355707), wk = 0.0034965 k( 102) = ( 0.2270407 0.1413264 0.2270407), wk = 0.0034965 k( 103) = ( 0.2185108 0.1613679 0.2185107), wk = 0.0034965 k( 104) = ( 0.2099808 0.1814093 0.2099808), wk = 0.0034965 k( 105) = ( 0.2014508 0.2014508 0.2014508), wk = 0.0034965 k( 106) = ( 0.2014508 0.2014508 0.2014508), wk = 0.0034965 k( 107) = ( 0.1969741 0.1969741 0.1969741), wk = 0.0034965 k( 108) = ( 0.1924974 0.1924974 0.1924974), wk = 0.0034965 k( 109) = ( 0.1880207 0.1880207 0.1880207), wk = 0.0034965 k( 110) = ( 0.1835440 0.1835440 0.1835440), wk = 0.0034965 k( 111) = ( 0.1790674 0.1790674 0.1790674), wk = 0.0034965 k( 112) = ( 0.1745907 0.1745907 0.1745907), wk = 0.0034965 k( 113) = ( 0.1701140 0.1701140 0.1701140), wk = 0.0034965 k( 114) = ( 0.1656373 0.1656373 0.1656373), wk = 0.0034965 k( 115) = ( 0.1611606 0.1611606 0.1611606), wk = 0.0034965 k( 116) = ( 0.1566839 0.1566839 0.1566839), wk = 0.0034965 k( 117) = ( 0.1522073 0.1522073 0.1522073), wk = 0.0034965 k( 118) = ( 0.1477306 0.1477306 0.1477306), wk = 0.0034965 k( 119) = ( 0.1432539 0.1432539 0.1432539), wk = 0.0034965 k( 120) = ( 0.1387772 0.1387772 0.1387772), wk = 0.0034965 k( 121) = ( 0.1343005 0.1343005 0.1343005), wk = 0.0034965 k( 122) = ( 0.1298238 0.1298238 0.1298238), wk = 0.0034965 k( 123) = ( 0.1253472 0.1253472 0.1253472), wk = 0.0034965 k( 124) = ( 0.1208705 0.1208705 0.1208705), wk = 0.0034965 k( 125) = ( 0.1163938 0.1163938 0.1163938), wk = 0.0034965 k( 126) = ( 0.1119171 0.1119171 0.1119171), wk = 0.0034965 k( 127) = ( 0.1074404 0.1074404 0.1074404), wk = 0.0034965 k( 128) = ( 0.1029637 0.1029637 0.1029637), wk = 0.0034965 k( 129) = ( 0.0984871 0.0984870 0.0984871), wk = 0.0034965 k( 130) = ( 0.0940104 0.0940104 0.0940104), wk = 0.0034965 k( 131) = ( 0.0895337 0.0895337 0.0895337), wk = 0.0034965 k( 132) = ( 0.0850570 0.0850570 0.0850570), wk = 0.0034965 k( 133) = ( 0.0805803 0.0805803 0.0805803), wk = 0.0034965 k( 134) = ( 0.0761036 0.0761036 0.0761036), wk = 0.0034965 k( 135) = ( 0.0716269 0.0716269 0.0716269), wk = 0.0034965 k( 136) = ( 0.0671503 0.0671503 0.0671503), wk = 0.0034965 k( 137) = ( 0.0626736 0.0626736 0.0626736), wk = 0.0034965 k( 138) = ( 0.0581969 0.0581969 0.0581969), wk = 0.0034965 k( 139) = ( 0.0537202 0.0537202 0.0537202), wk = 0.0034965 k( 140) = ( 0.0492435 0.0492435 0.0492435), wk = 0.0034965 k( 141) = ( 0.0447668 0.0447668 0.0447668), wk = 0.0034965 k( 142) = ( 0.0402902 0.0402902 0.0402902), wk = 0.0034965 k( 143) = ( 0.0358135 0.0358135 0.0358135), wk = 0.0034965 k( 144) = ( 0.0313368 0.0313368 0.0313368), wk = 0.0034965 k( 145) = ( 0.0268601 0.0268601 0.0268601), wk = 0.0034965 k( 146) = ( 0.0223834 0.0223834 0.0223834), wk = 0.0034965 k( 147) = ( 0.0179067 0.0179067 0.0179067), wk = 0.0034965 k( 148) = ( 0.0134301 0.0134301 0.0134300), wk = 0.0034965 k( 149) = ( 0.0089534 0.0089534 0.0089534), wk = 0.0034965 k( 150) = ( 0.0044767 0.0044767 0.0044767), wk = 0.0034965 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 153) = ( 0.0166667 -0.0166667 -0.0000000), wk = 0.0034965 k( 154) = ( 0.0333333 -0.0333333 -0.0000000), wk = 0.0034965 k( 155) = ( 0.0500000 -0.0500000 -0.0000000), wk = 0.0034965 k( 156) = ( 0.0666667 -0.0666667 -0.0000000), wk = 0.0034965 k( 157) = ( 0.0833333 -0.0833333 -0.0000000), wk = 0.0034965 k( 158) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0034965 k( 159) = ( 0.1166667 -0.1166667 -0.0000000), wk = 0.0034965 k( 160) = ( 0.1333333 -0.1333333 -0.0000000), wk = 0.0034965 k( 161) = ( 0.1500000 -0.1500000 -0.0000000), wk = 0.0034965 k( 162) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0034965 k( 163) = ( 0.1833333 -0.1833333 -0.0000000), wk = 0.0034965 k( 164) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0034965 k( 165) = ( 0.2166667 -0.2166667 -0.0000000), wk = 0.0034965 k( 166) = ( 0.2333333 -0.2333333 -0.0000000), wk = 0.0034965 k( 167) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0034965 k( 168) = ( 0.2666667 -0.2666667 -0.0000000), wk = 0.0034965 k( 169) = ( 0.2833333 -0.2833333 -0.0000000), wk = 0.0034965 k( 170) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0034965 k( 171) = ( 0.3166667 -0.3166667 -0.0000000), wk = 0.0034965 k( 172) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0034965 k( 173) = ( 0.3500000 -0.3500000 -0.0000000), wk = 0.0034965 k( 174) = ( 0.3666667 -0.3666667 -0.0000000), wk = 0.0034965 k( 175) = ( 0.3833333 -0.3833333 -0.0000000), wk = 0.0034965 k( 176) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0034965 k( 177) = ( 0.4166667 -0.4166667 -0.0000000), wk = 0.0034965 k( 178) = ( 0.4333333 -0.4333333 -0.0000000), wk = 0.0034965 k( 179) = ( 0.4500000 -0.4500000 -0.0000000), wk = 0.0034965 k( 180) = ( 0.4666667 -0.4666667 -0.0000000), wk = 0.0034965 k( 181) = ( 0.4833333 -0.4833333 -0.0000000), wk = 0.0034965 k( 182) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0034965 k( 183) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0034965 k( 184) = ( 0.5082930 -0.4917070 -0.0194847), wk = 0.0034965 k( 185) = ( 0.5165861 -0.4834139 -0.0389695), wk = 0.0034965 k( 186) = ( 0.5248791 -0.4751209 -0.0584542), wk = 0.0034965 k( 187) = ( 0.5331721 -0.4668279 -0.0779390), wk = 0.0034965 k( 188) = ( 0.5414652 -0.4585348 -0.0974237), wk = 0.0034965 k( 189) = ( 0.5497582 -0.4502418 -0.1169085), wk = 0.0034965 k( 190) = ( 0.5580512 -0.4419488 -0.1363932), wk = 0.0034965 k( 191) = ( 0.5663443 -0.4336557 -0.1558780), wk = 0.0034965 k( 192) = ( 0.5746373 -0.4253627 -0.1753627), wk = 0.0034965 k( 193) = ( 0.5829303 -0.4170697 -0.1948474), wk = 0.0034965 k( 194) = ( 0.5912234 -0.4087766 -0.2143322), wk = 0.0034965 k( 195) = ( 0.5995164 -0.4004836 -0.2338169), wk = 0.0034965 k( 196) = ( 0.6078094 -0.3921906 -0.2533017), wk = 0.0034965 k( 197) = ( 0.6161025 -0.3838975 -0.2727864), wk = 0.0034965 k( 198) = ( 0.6243955 -0.3756045 -0.2922712), wk = 0.0034965 k( 199) = ( 0.6326885 -0.3673115 -0.3117559), wk = 0.0034965 k( 200) = ( 0.6409816 -0.3590184 -0.3312407), wk = 0.0034965 k( 201) = ( 0.6492746 -0.3507254 -0.3507254), wk = 0.0034965 k( 202) = ( 0.6492746 -0.3507254 -0.3507254), wk = 0.0034965 k( 203) = ( 0.6537981 -0.3462019 -0.3462019), wk = 0.0034965 k( 204) = ( 0.6583216 -0.3416785 -0.3416785), wk = 0.0034965 k( 205) = ( 0.6628450 -0.3371550 -0.3371550), wk = 0.0034965 k( 206) = ( 0.6673685 -0.3326315 -0.3326315), wk = 0.0034965 k( 207) = ( 0.6718920 -0.3281080 -0.3281080), wk = 0.0034965 k( 208) = ( 0.6764154 -0.3235846 -0.3235846), wk = 0.0034965 k( 209) = ( 0.6809389 -0.3190611 -0.3190611), wk = 0.0034965 k( 210) = ( 0.6854624 -0.3145376 -0.3145376), wk = 0.0034965 k( 211) = ( 0.6899859 -0.3100141 -0.3100141), wk = 0.0034965 k( 212) = ( 0.6945093 -0.3054907 -0.3054907), wk = 0.0034965 k( 213) = ( 0.6990328 -0.3009672 -0.3009672), wk = 0.0034965 k( 214) = ( 0.7035563 -0.2964437 -0.2964437), wk = 0.0034965 k( 215) = ( 0.7080798 -0.2919202 -0.2919203), wk = 0.0034965 k( 216) = ( 0.7126032 -0.2873968 -0.2873968), wk = 0.0034965 k( 217) = ( 0.7171267 -0.2828733 -0.2828733), wk = 0.0034965 k( 218) = ( 0.7216502 -0.2783498 -0.2783498), wk = 0.0034965 k( 219) = ( 0.7261736 -0.2738264 -0.2738264), wk = 0.0034965 k( 220) = ( 0.7306971 -0.2693029 -0.2693029), wk = 0.0034965 k( 221) = ( 0.7352206 -0.2647794 -0.2647794), wk = 0.0034965 k( 222) = ( 0.7397441 -0.2602559 -0.2602559), wk = 0.0034965 k( 223) = ( 0.7442675 -0.2557325 -0.2557325), wk = 0.0034965 k( 224) = ( 0.7487910 -0.2512090 -0.2512090), wk = 0.0034965 k( 225) = ( 0.7533145 -0.2466855 -0.2466855), wk = 0.0034965 k( 226) = ( 0.7578379 -0.2421620 -0.2421621), wk = 0.0034965 k( 227) = ( 0.7623614 -0.2376386 -0.2376386), wk = 0.0034965 k( 228) = ( 0.7668849 -0.2331151 -0.2331151), wk = 0.0034965 k( 229) = ( 0.7714084 -0.2285916 -0.2285916), wk = 0.0034965 k( 230) = ( 0.7759318 -0.2240681 -0.2240682), wk = 0.0034965 k( 231) = ( 0.7804553 -0.2195447 -0.2195447), wk = 0.0034965 k( 232) = ( 0.7849788 -0.2150212 -0.2150212), wk = 0.0034965 k( 233) = ( 0.7895023 -0.2104977 -0.2104977), wk = 0.0034965 k( 234) = ( 0.7940257 -0.2059743 -0.2059743), wk = 0.0034965 k( 235) = ( 0.7985492 -0.2014508 -0.2014508), wk = 0.0034965 k( 236) = ( 0.7985492 -0.2014508 -0.2014508), wk = 0.0034965 k( 237) = ( 0.7828361 -0.1908481 -0.1908481), wk = 0.0034965 k( 238) = ( 0.7671230 -0.1802454 -0.1802454), wk = 0.0034965 k( 239) = ( 0.7514099 -0.1696428 -0.1696428), wk = 0.0034965 k( 240) = ( 0.7356967 -0.1590401 -0.1590401), wk = 0.0034965 k( 241) = ( 0.7199836 -0.1484374 -0.1484374), wk = 0.0034965 k( 242) = ( 0.7042705 -0.1378348 -0.1378348), wk = 0.0034965 k( 243) = ( 0.6885574 -0.1272321 -0.1272321), wk = 0.0034965 k( 244) = ( 0.6728443 -0.1166294 -0.1166294), wk = 0.0034965 k( 245) = ( 0.6571312 -0.1060267 -0.1060267), wk = 0.0034965 k( 246) = ( 0.6414180 -0.0954241 -0.0954241), wk = 0.0034965 k( 247) = ( 0.6257049 -0.0848214 -0.0848214), wk = 0.0034965 k( 248) = ( 0.6099918 -0.0742187 -0.0742187), wk = 0.0034965 k( 249) = ( 0.5942787 -0.0636160 -0.0636160), wk = 0.0034965 k( 250) = ( 0.5785656 -0.0530134 -0.0530134), wk = 0.0034965 k( 251) = ( 0.5628525 -0.0424107 -0.0424107), wk = 0.0034965 k( 252) = ( 0.5471394 -0.0318080 -0.0318080), wk = 0.0034965 k( 253) = ( 0.5314262 -0.0212054 -0.0212054), wk = 0.0034965 k( 254) = ( 0.5157131 -0.0106027 -0.0106027), wk = 0.0034965 k( 255) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034965 k( 256) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034965 k( 257) = ( 0.5000000 -0.0166667 0.0166667), wk = 0.0034965 k( 258) = ( 0.5000000 -0.0333333 0.0333333), wk = 0.0034965 k( 259) = ( 0.5000000 -0.0500000 0.0500000), wk = 0.0034965 k( 260) = ( 0.5000000 -0.0666667 0.0666667), wk = 0.0034965 k( 261) = ( 0.5000000 -0.0833333 0.0833333), wk = 0.0034965 k( 262) = ( 0.5000000 -0.1000000 0.1000000), wk = 0.0034965 k( 263) = ( 0.5000000 -0.1166667 0.1166667), wk = 0.0034965 k( 264) = ( 0.5000000 -0.1333333 0.1333333), wk = 0.0034965 k( 265) = ( 0.5000000 -0.1500000 0.1500000), wk = 0.0034965 k( 266) = ( 0.5000000 -0.1666667 0.1666667), wk = 0.0034965 k( 267) = ( 0.5000000 -0.1833333 0.1833333), wk = 0.0034965 k( 268) = ( 0.5000000 -0.2000000 0.2000000), wk = 0.0034965 k( 269) = ( 0.5000000 -0.2166667 0.2166667), wk = 0.0034965 k( 270) = ( 0.5000000 -0.2333333 0.2333333), wk = 0.0034965 k( 271) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0034965 k( 272) = ( 0.5000000 -0.2666667 0.2666667), wk = 0.0034965 k( 273) = ( 0.5000000 -0.2833333 0.2833333), wk = 0.0034965 k( 274) = ( 0.5000000 -0.3000000 0.3000000), wk = 0.0034965 k( 275) = ( 0.5000000 -0.3166667 0.3166667), wk = 0.0034965 k( 276) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0034965 k( 277) = ( 0.5000000 -0.3500000 0.3500000), wk = 0.0034965 k( 278) = ( 0.5000000 -0.3666667 0.3666667), wk = 0.0034965 k( 279) = ( 0.5000000 -0.3833333 0.3833333), wk = 0.0034965 k( 280) = ( 0.5000000 -0.4000000 0.4000000), wk = 0.0034965 k( 281) = ( 0.5000000 -0.4166667 0.4166667), wk = 0.0034965 k( 282) = ( 0.5000000 -0.4333333 0.4333333), wk = 0.0034965 k( 283) = ( 0.5000000 -0.4500000 0.4500000), wk = 0.0034965 k( 284) = ( 0.5000000 -0.4666667 0.4666667), wk = 0.0034965 k( 285) = ( 0.5000000 -0.4833333 0.4833333), wk = 0.0034965 k( 286) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0034965 Dense grid: 40331 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 33371 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 232, 44) NL pseudopotentials 0.36 Mb ( 116, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1122) G-vector shells 0.01 Mb ( 898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 232, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) The potential is recalculated from file : ./S.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.6 secs Computing kpt #: 6 total cpu time spent up to now is 6.1 secs Computing kpt #: 7 total cpu time spent up to now is 6.6 secs Computing kpt #: 8 total cpu time spent up to now is 7.1 secs Computing kpt #: 9 total cpu time spent up to now is 7.6 secs Computing kpt #: 10 total cpu time spent up to now is 8.1 secs Computing kpt #: 11 total cpu time spent up to now is 8.7 secs Computing kpt #: 12 total cpu time spent up to now is 9.2 secs Computing kpt #: 13 total cpu time spent up to now is 9.7 secs Computing kpt #: 14 total cpu time spent up to now is 10.2 secs Computing kpt #: 15 total cpu time spent up to now is 10.7 secs Computing kpt #: 16 total cpu time spent up to now is 11.2 secs Computing kpt #: 17 total cpu time spent up to now is 11.7 secs Computing kpt #: 18 total cpu time spent up to now is 12.2 secs Computing kpt #: 19 total cpu time spent up to now is 12.8 secs Computing kpt #: 20 total cpu time spent up to now is 13.3 secs Computing kpt #: 21 total cpu time spent up to now is 13.8 secs Computing kpt #: 22 total cpu time spent up to now is 14.3 secs Computing kpt #: 23 total cpu time spent up to now is 14.9 secs Computing kpt #: 24 total cpu time spent up to now is 15.4 secs Computing kpt #: 25 total cpu time spent up to now is 15.9 secs Computing kpt #: 26 total cpu time spent up to now is 16.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.0 secs Computing kpt #: 28 total cpu time spent up to now is 17.7 secs Computing kpt #: 29 total cpu time spent up to now is 18.3 secs Computing kpt #: 30 total cpu time spent up to now is 18.8 secs Computing kpt #: 31 total cpu time spent up to now is 19.4 secs Computing kpt #: 32 total cpu time spent up to now is 19.9 secs Computing kpt #: 33 total cpu time spent up to now is 20.4 secs Computing kpt #: 34 total cpu time spent up to now is 21.0 secs Computing kpt #: 35 total cpu time spent up to now is 21.6 secs Computing kpt #: 36 total cpu time spent up to now is 22.2 secs Computing kpt #: 37 total cpu time spent up to now is 22.7 secs Computing kpt #: 38 total cpu time spent up to now is 23.3 secs Computing kpt #: 39 total cpu time spent up to now is 23.9 secs Computing kpt #: 40 total cpu time spent up to now is 24.5 secs Computing kpt #: 41 total cpu time spent up to now is 25.1 secs Computing kpt #: 42 total cpu time spent up to now is 25.7 secs Computing kpt #: 43 total cpu time spent up to now is 26.3 secs Computing kpt #: 44 total cpu time spent up to now is 26.9 secs Computing kpt #: 45 total cpu time spent up to now is 27.5 secs Computing kpt #: 46 total cpu time spent up to now is 28.0 secs Computing kpt #: 47 total cpu time spent up to now is 28.6 secs Computing kpt #: 48 total cpu time spent up to now is 29.2 secs Computing kpt #: 49 total cpu time spent up to now is 29.9 secs Computing kpt #: 50 total cpu time spent up to now is 30.5 secs Computing kpt #: 51 total cpu time spent up to now is 31.1 secs Computing kpt #: 52 total cpu time spent up to now is 31.6 secs Computing kpt #: 53 total cpu time spent up to now is 32.2 secs Computing kpt #: 54 total cpu time spent up to now is 32.7 secs Computing kpt #: 55 total cpu time spent up to now is 33.2 secs Computing kpt #: 56 total cpu time spent up to now is 33.8 secs Computing kpt #: 57 total cpu time spent up to now is 34.3 secs Computing kpt #: 58 total cpu time spent up to now is 34.9 secs Computing kpt #: 59 total cpu time spent up to now is 35.5 secs Computing kpt #: 60 total cpu time spent up to now is 36.0 secs Computing kpt #: 61 total cpu time spent up to now is 36.5 secs Computing kpt #: 62 total cpu time spent up to now is 37.0 secs Computing kpt #: 63 total cpu time spent up to now is 37.6 secs Computing kpt #: 64 total cpu time spent up to now is 38.1 secs Computing kpt #: 65 total cpu time spent up to now is 38.6 secs Computing kpt #: 66 total cpu time spent up to now is 39.1 secs Computing kpt #: 67 total cpu time spent up to now is 39.6 secs Computing kpt #: 68 total cpu time spent up to now is 40.0 secs Computing kpt #: 69 total cpu time spent up to now is 40.5 secs Computing kpt #: 70 total cpu time spent up to now is 41.0 secs Computing kpt #: 71 total cpu time spent up to now is 41.5 secs Computing kpt #: 72 total cpu time spent up to now is 42.0 secs Computing kpt #: 73 total cpu time spent up to now is 42.5 secs Computing kpt #: 74 total cpu time spent up to now is 43.0 secs Computing kpt #: 75 total cpu time spent up to now is 43.5 secs Computing kpt #: 76 total cpu time spent up to now is 44.0 secs Computing kpt #: 77 total cpu time spent up to now is 44.5 secs Computing kpt #: 78 total cpu time spent up to now is 45.1 secs Computing kpt #: 79 total cpu time spent up to now is 45.6 secs Computing kpt #: 80 total cpu time spent up to now is 46.1 secs Computing kpt #: 81 total cpu time spent up to now is 46.6 secs Computing kpt #: 82 total cpu time spent up to now is 47.1 secs Computing kpt #: 83 total cpu time spent up to now is 47.6 secs Computing kpt #: 84 total cpu time spent up to now is 48.2 secs Computing kpt #: 85 total cpu time spent up to now is 48.6 secs Computing kpt #: 86 total cpu time spent up to now is 49.1 secs Computing kpt #: 87 total cpu time spent up to now is 49.7 secs Computing kpt #: 88 total cpu time spent up to now is 50.2 secs Computing kpt #: 89 total cpu time spent up to now is 50.7 secs Computing kpt #: 90 total cpu time spent up to now is 51.2 secs Computing kpt #: 91 total cpu time spent up to now is 51.6 secs Computing kpt #: 92 total cpu time spent up to now is 52.1 secs Computing kpt #: 93 total cpu time spent up to now is 52.6 secs Computing kpt #: 94 total cpu time spent up to now is 53.1 secs Computing kpt #: 95 total cpu time spent up to now is 53.7 secs Computing kpt #: 96 total cpu time spent up to now is 54.2 secs Computing kpt #: 97 total cpu time spent up to now is 54.7 secs Computing kpt #: 98 total cpu time spent up to now is 55.2 secs Computing kpt #: 99 total cpu time spent up to now is 55.7 secs Computing kpt #: 100 total cpu time spent up to now is 56.2 secs Computing kpt #: 101 total cpu time spent up to now is 56.8 secs Computing kpt #: 102 total cpu time spent up to now is 57.4 secs Computing kpt #: 103 total cpu time spent up to now is 58.0 secs Computing kpt #: 104 total cpu time spent up to now is 58.6 secs Computing kpt #: 105 total cpu time spent up to now is 59.2 secs Computing kpt #: 106 total cpu time spent up to now is 59.8 secs Computing kpt #: 107 total cpu time spent up to now is 60.4 secs Computing kpt #: 108 total cpu time spent up to now is 60.9 secs Computing kpt #: 109 total cpu time spent up to now is 61.4 secs Computing kpt #: 110 total cpu time spent up to now is 61.9 secs Computing kpt #: 111 total cpu time spent up to now is 62.5 secs Computing kpt #: 112 total cpu time spent up to now is 63.1 secs Computing kpt #: 113 total cpu time spent up to now is 63.7 secs Computing kpt #: 114 total cpu time spent up to now is 64.3 secs Computing kpt #: 115 total cpu time spent up to now is 64.8 secs Computing kpt #: 116 total cpu time spent up to now is 65.4 secs Computing kpt #: 117 total cpu time spent up to now is 65.9 secs Computing kpt #: 118 total cpu time spent up to now is 66.5 secs Computing kpt #: 119 total cpu time spent up to now is 67.0 secs Computing kpt #: 120 total cpu time spent up to now is 67.5 secs Computing kpt #: 121 total cpu time spent up to now is 68.1 secs Computing kpt #: 122 total cpu time spent up to now is 68.6 secs Computing kpt #: 123 total cpu time spent up to now is 69.1 secs Computing kpt #: 124 total cpu time spent up to now is 69.7 secs Computing kpt #: 125 total cpu time spent up to now is 70.2 secs Computing kpt #: 126 total cpu time spent up to now is 70.8 secs Computing kpt #: 127 total cpu time spent up to now is 71.4 secs Computing kpt #: 128 total cpu time spent up to now is 71.9 secs Computing kpt #: 129 total cpu time spent up to now is 72.5 secs Computing kpt #: 130 total cpu time spent up to now is 73.1 secs Computing kpt #: 131 total cpu time spent up to now is 73.7 secs Computing kpt #: 132 total cpu time spent up to now is 74.3 secs Computing kpt #: 133 total cpu time spent up to now is 74.8 secs Computing kpt #: 134 total cpu time spent up to now is 75.4 secs Computing kpt #: 135 total cpu time spent up to now is 76.0 secs Computing kpt #: 136 total cpu time spent up to now is 76.6 secs Computing kpt #: 137 total cpu time spent up to now is 77.2 secs Computing kpt #: 138 total cpu time spent up to now is 77.7 secs Computing kpt #: 139 total cpu time spent up to now is 78.3 secs Computing kpt #: 140 total cpu time spent up to now is 78.9 secs Computing kpt #: 141 total cpu time spent up to now is 79.5 secs Computing kpt #: 142 total cpu time spent up to now is 80.1 secs Computing kpt #: 143 total cpu time spent up to now is 80.6 secs Computing kpt #: 144 total cpu time spent up to now is 81.1 secs Computing kpt #: 145 total cpu time spent up to now is 81.6 secs Computing kpt #: 146 total cpu time spent up to now is 82.2 secs Computing kpt #: 147 total cpu time spent up to now is 82.7 secs Computing kpt #: 148 total cpu time spent up to now is 83.2 secs Computing kpt #: 149 total cpu time spent up to now is 83.8 secs Computing kpt #: 150 total cpu time spent up to now is 84.3 secs Computing kpt #: 151 total cpu time spent up to now is 84.8 secs Computing kpt #: 152 total cpu time spent up to now is 85.4 secs Computing kpt #: 153 total cpu time spent up to now is 85.9 secs Computing kpt #: 154 total cpu time spent up to now is 86.4 secs Computing kpt #: 155 total cpu time spent up to now is 86.9 secs Computing kpt #: 156 total cpu time spent up to now is 87.5 secs Computing kpt #: 157 total cpu time spent up to now is 88.0 secs Computing kpt #: 158 total cpu time spent up to now is 88.5 secs Computing kpt #: 159 total cpu time spent up to now is 89.0 secs Computing kpt #: 160 total cpu time spent up to now is 89.5 secs Computing kpt #: 161 total cpu time spent up to now is 90.0 secs Computing kpt #: 162 total cpu time spent up to now is 90.6 secs Computing kpt #: 163 total cpu time spent up to now is 91.1 secs Computing kpt #: 164 total cpu time spent up to now is 91.6 secs Computing kpt #: 165 total cpu time spent up to now is 92.1 secs Computing kpt #: 166 total cpu time spent up to now is 92.6 secs Computing kpt #: 167 total cpu time spent up to now is 93.1 secs Computing kpt #: 168 total cpu time spent up to now is 93.6 secs Computing kpt #: 169 total cpu time spent up to now is 94.1 secs Computing kpt #: 170 total cpu time spent up to now is 94.6 secs Computing kpt #: 171 total cpu time spent up to now is 95.1 secs Computing kpt #: 172 total cpu time spent up to now is 95.5 secs Computing kpt #: 173 total cpu time spent up to now is 96.0 secs Computing kpt #: 174 total cpu time spent up to now is 96.5 secs Computing kpt #: 175 total cpu time spent up to now is 97.0 secs Computing kpt #: 176 total cpu time spent up to now is 97.5 secs Computing kpt #: 177 total cpu time spent up to now is 98.0 secs Computing kpt #: 178 total cpu time spent up to now is 98.5 secs Computing kpt #: 179 total cpu time spent up to now is 98.9 secs Computing kpt #: 180 total cpu time spent up to now is 99.4 secs Computing kpt #: 181 total cpu time spent up to now is 100.0 secs Computing kpt #: 182 total cpu time spent up to now is 100.5 secs Computing kpt #: 183 total cpu time spent up to now is 100.9 secs Computing kpt #: 184 total cpu time spent up to now is 101.4 secs Computing kpt #: 185 total cpu time spent up to now is 101.9 secs Computing kpt #: 186 total cpu time spent up to now is 102.4 secs Computing kpt #: 187 total cpu time spent up to now is 102.9 secs Computing kpt #: 188 total cpu time spent up to now is 103.3 secs Computing kpt #: 189 total cpu time spent up to now is 103.8 secs Computing kpt #: 190 total cpu time spent up to now is 104.3 secs Computing kpt #: 191 total cpu time spent up to now is 104.8 secs Computing kpt #: 192 total cpu time spent up to now is 105.3 secs Computing kpt #: 193 total cpu time spent up to now is 105.8 secs Computing kpt #: 194 total cpu time spent up to now is 106.3 secs Computing kpt #: 195 total cpu time spent up to now is 106.8 secs Computing kpt #: 196 total cpu time spent up to now is 107.4 secs Computing kpt #: 197 total cpu time spent up to now is 107.9 secs Computing kpt #: 198 total cpu time spent up to now is 108.4 secs Computing kpt #: 199 total cpu time spent up to now is 108.9 secs Computing kpt #: 200 total cpu time spent up to now is 109.4 secs Computing kpt #: 201 total cpu time spent up to now is 110.0 secs Computing kpt #: 202 total cpu time spent up to now is 110.6 secs Computing kpt #: 203 total cpu time spent up to now is 111.2 secs Computing kpt #: 204 total cpu time spent up to now is 111.7 secs Computing kpt #: 205 total cpu time spent up to now is 112.3 secs Computing kpt #: 206 total cpu time spent up to now is 112.9 secs Computing kpt #: 207 total cpu time spent up to now is 113.4 secs Computing kpt #: 208 total cpu time spent up to now is 114.0 secs Computing kpt #: 209 total cpu time spent up to now is 114.6 secs Computing kpt #: 210 total cpu time spent up to now is 115.2 secs Computing kpt #: 211 total cpu time spent up to now is 115.8 secs Computing kpt #: 212 total cpu time spent up to now is 116.4 secs Computing kpt #: 213 total cpu time spent up to now is 117.0 secs Computing kpt #: 214 total cpu time spent up to now is 117.5 secs Computing kpt #: 215 total cpu time spent up to now is 118.1 secs Computing kpt #: 216 total cpu time spent up to now is 118.7 secs Computing kpt #: 217 total cpu time spent up to now is 119.3 secs Computing kpt #: 218 total cpu time spent up to now is 119.9 secs Computing kpt #: 219 total cpu time spent up to now is 120.5 secs Computing kpt #: 220 total cpu time spent up to now is 121.2 secs Computing kpt #: 221 total cpu time spent up to now is 121.8 secs Computing kpt #: 222 total cpu time spent up to now is 122.4 secs Computing kpt #: 223 total cpu time spent up to now is 123.0 secs Computing kpt #: 224 total cpu time spent up to now is 123.6 secs Computing kpt #: 225 total cpu time spent up to now is 124.1 secs Computing kpt #: 226 total cpu time spent up to now is 124.7 secs Computing kpt #: 227 total cpu time spent up to now is 125.3 secs Computing kpt #: 228 total cpu time spent up to now is 125.9 secs Computing kpt #: 229 total cpu time spent up to now is 126.5 secs Computing kpt #: 230 total cpu time spent up to now is 127.0 secs Computing kpt #: 231 total cpu time spent up to now is 127.6 secs Computing kpt #: 232 total cpu time spent up to now is 128.2 secs Computing kpt #: 233 total cpu time spent up to now is 128.8 secs Computing kpt #: 234 total cpu time spent up to now is 129.4 secs Computing kpt #: 235 total cpu time spent up to now is 129.9 secs Computing kpt #: 236 total cpu time spent up to now is 130.5 secs Computing kpt #: 237 total cpu time spent up to now is 131.0 secs Computing kpt #: 238 total cpu time spent up to now is 131.6 secs Computing kpt #: 239 total cpu time spent up to now is 132.2 secs Computing kpt #: 240 total cpu time spent up to now is 132.8 secs Computing kpt #: 241 total cpu time spent up to now is 133.4 secs Computing kpt #: 242 total cpu time spent up to now is 133.9 secs Computing kpt #: 243 total cpu time spent up to now is 134.5 secs Computing kpt #: 244 total cpu time spent up to now is 135.1 secs Computing kpt #: 245 total cpu time spent up to now is 135.6 secs Computing kpt #: 246 total cpu time spent up to now is 136.1 secs Computing kpt #: 247 total cpu time spent up to now is 136.6 secs Computing kpt #: 248 total cpu time spent up to now is 137.1 secs Computing kpt #: 249 total cpu time spent up to now is 137.6 secs Computing kpt #: 250 total cpu time spent up to now is 138.1 secs Computing kpt #: 251 total cpu time spent up to now is 138.6 secs Computing kpt #: 252 total cpu time spent up to now is 139.2 secs Computing kpt #: 253 total cpu time spent up to now is 139.7 secs Computing kpt #: 254 total cpu time spent up to now is 140.2 secs Computing kpt #: 255 total cpu time spent up to now is 140.7 secs Computing kpt #: 256 total cpu time spent up to now is 141.2 secs Computing kpt #: 257 total cpu time spent up to now is 141.8 secs Computing kpt #: 258 total cpu time spent up to now is 142.3 secs Computing kpt #: 259 total cpu time spent up to now is 142.8 secs Computing kpt #: 260 total cpu time spent up to now is 143.3 secs Computing kpt #: 261 total cpu time spent up to now is 143.8 secs Computing kpt #: 262 total cpu time spent up to now is 144.3 secs Computing kpt #: 263 total cpu time spent up to now is 144.8 secs Computing kpt #: 264 total cpu time spent up to now is 145.3 secs Computing kpt #: 265 total cpu time spent up to now is 145.8 secs Computing kpt #: 266 total cpu time spent up to now is 146.3 secs Computing kpt #: 267 total cpu time spent up to now is 146.8 secs Computing kpt #: 268 total cpu time spent up to now is 147.3 secs Computing kpt #: 269 total cpu time spent up to now is 147.8 secs Computing kpt #: 270 total cpu time spent up to now is 148.3 secs Computing kpt #: 271 total cpu time spent up to now is 148.8 secs Computing kpt #: 272 total cpu time spent up to now is 149.3 secs Computing kpt #: 273 total cpu time spent up to now is 149.8 secs Computing kpt #: 274 total cpu time spent up to now is 150.3 secs Computing kpt #: 275 total cpu time spent up to now is 150.8 secs Computing kpt #: 276 total cpu time spent up to now is 151.3 secs Computing kpt #: 277 total cpu time spent up to now is 151.8 secs Computing kpt #: 278 total cpu time spent up to now is 152.3 secs Computing kpt #: 279 total cpu time spent up to now is 152.8 secs Computing kpt #: 280 total cpu time spent up to now is 153.3 secs Computing kpt #: 281 total cpu time spent up to now is 153.8 secs Computing kpt #: 282 total cpu time spent up to now is 154.3 secs Computing kpt #: 283 total cpu time spent up to now is 154.8 secs Computing kpt #: 284 total cpu time spent up to now is 155.3 secs Computing kpt #: 285 total cpu time spent up to now is 155.8 secs Computing kpt #: 286 total cpu time spent up to now is 156.3 secs ethr = 2.78E-08, avg # of iterations = 19.8 total cpu time spent up to now is 156.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4127 PWs) bands (ev): -13.1849 -13.1849 -11.2161 -11.2161 -11.2117 -11.2117 -7.9316 -7.9316 -7.9307 -7.9307 -5.0105 -5.0105 -2.4804 -2.4804 -2.4448 -2.4448 -1.0622 -1.0622 -1.0513 -1.0513 0.5872 0.5872 0.6597 0.6597 0.6927 0.6927 2.4636 2.4636 2.7856 2.7856 2.8171 2.8171 2.8353 2.8353 2.8581 2.8581 6.0600 6.0600 6.0849 6.0849 7.0569 7.0569 7.0697 7.0697 k = 0.0103-0.0163 0.0063 ( 4139 PWs) bands (ev): -13.1845 -13.1845 -11.2166 -11.2166 -11.2122 -11.2122 -7.9315 -7.9315 -7.9301 -7.9301 -5.0099 -5.0099 -2.4811 -2.4811 -2.4429 -2.4429 -1.0619 -1.0619 -1.0510 -1.0510 0.5866 0.5866 0.6579 0.6579 0.6910 0.6910 2.4640 2.4640 2.7830 2.7830 2.8085 2.8085 2.8433 2.8433 2.8604 2.8604 6.0584 6.0584 6.0836 6.0836 7.0565 7.0565 7.0694 7.0694 k = 0.0206-0.0325 0.0125 ( 4127 PWs) bands (ev): -13.1833 -13.1833 -11.2185 -11.2185 -11.2135 -11.2135 -7.9319 -7.9319 -7.9277 -7.9277 -5.0080 -5.0080 -2.4832 -2.4832 -2.4373 -2.4373 -1.0611 -1.0611 -1.0499 -1.0499 0.5849 0.5849 0.6523 0.6523 0.6861 0.6861 2.4653 2.4653 2.7756 2.7756 2.7950 2.7950 2.8534 2.8534 2.8687 2.8687 6.0523 6.0523 6.0811 6.0811 7.0544 7.0544 7.0696 7.0696 k = 0.0309-0.0488 0.0188 ( 4128 PWs) bands (ev): -13.1813 -13.1813 -11.2221 -11.2221 -11.2151 -11.2151 -7.9328 -7.9328 -7.9235 -7.9235 -5.0049 -5.0049 -2.4865 -2.4865 -2.4280 -2.4280 -1.0601 -1.0601 -1.0478 -1.0478 0.5814 0.5814 0.6427 0.6427 0.6791 0.6791 2.4672 2.4672 2.7643 2.7643 2.7815 2.7815 2.8603 2.8603 2.8823 2.8823 6.0398 6.0398 6.0801 6.0801 7.0490 7.0490 7.0717 7.0717 k = 0.0413-0.0650 0.0251 ( 4136 PWs) bands (ev): -13.1785 -13.1785 -11.2273 -11.2273 -11.2170 -11.2170 -7.9339 -7.9339 -7.9178 -7.9178 -5.0007 -5.0007 -2.4911 -2.4911 -2.4150 -2.4150 -1.0591 -1.0591 -1.0445 -1.0445 0.5753 0.5753 0.6291 0.6291 0.6712 0.6712 2.4695 2.4695 2.7509 2.7509 2.7677 2.7677 2.8658 2.8658 2.8978 2.8978 6.0217 6.0217 6.0813 6.0813 7.0404 7.0404 7.0757 7.0757 k = 0.0516-0.0813 0.0313 ( 4142 PWs) bands (ev): -13.1750 -13.1750 -11.2342 -11.2342 -11.2192 -11.2192 -7.9354 -7.9354 -7.9106 -7.9106 -4.9954 -4.9954 -2.4969 -2.4969 -2.3983 -2.3983 -1.0583 -1.0583 -1.0399 -1.0399 0.5648 0.5648 0.6126 0.6126 0.6635 0.6635 2.4717 2.4717 2.7366 2.7366 2.7530 2.7530 2.8707 2.8707 2.9135 2.9135 5.9999 5.9999 6.0843 6.0843 7.0292 7.0292 7.0811 7.0811 k = 0.0619-0.0975 0.0376 ( 4146 PWs) bands (ev): -13.1708 -13.1708 -11.2424 -11.2424 -11.2219 -11.2219 -7.9370 -7.9370 -7.9020 -7.9020 -4.9890 -4.9890 -2.5038 -2.5038 -2.3780 -2.3780 -1.0577 -1.0577 -1.0342 -1.0342 0.5477 0.5477 0.5952 0.5952 0.6568 0.6568 2.4736 2.4736 2.7221 2.7221 2.7373 2.7373 2.8748 2.8748 2.9291 2.9291 5.9762 5.9762 6.0889 6.0889 7.0161 7.0161 7.0878 7.0878 k = 0.0722-0.1138 0.0439 ( 4147 PWs) bands (ev): -13.1658 -13.1658 -11.2519 -11.2519 -11.2249 -11.2249 -7.9388 -7.9388 -7.8922 -7.8922 -4.9818 -4.9818 -2.5116 -2.5116 -2.3541 -2.3541 -1.0571 -1.0571 -1.0275 -1.0275 0.5230 0.5230 0.5781 0.5781 0.6516 0.6516 2.4745 2.4745 2.7073 2.7073 2.7210 2.7210 2.8778 2.8778 2.9442 2.9442 5.9522 5.9522 6.0954 6.0954 7.0013 7.0013 7.0955 7.0955 k = 0.0825-0.1300 0.0501 ( 4151 PWs) bands (ev): -13.1602 -13.1602 -11.2626 -11.2626 -11.2284 -11.2284 -7.9406 -7.9406 -7.8813 -7.8813 -4.9738 -4.9738 -2.5203 -2.5203 -2.3266 -2.3266 -1.0565 -1.0565 -1.0199 -1.0199 0.4920 0.4920 0.5606 0.5606 0.6479 0.6479 2.4743 2.4743 2.6911 2.6911 2.7054 2.7054 2.8794 2.8794 2.9587 2.9587 5.9292 5.9292 6.1037 6.1037 6.9854 6.9854 7.1042 7.1042 k = 0.0928-0.1463 0.0564 ( 4157 PWs) bands (ev): -13.1540 -13.1540 -11.2743 -11.2743 -11.2324 -11.2324 -7.9424 -7.9424 -7.8695 -7.8695 -4.9652 -4.9652 -2.5297 -2.5297 -2.2956 -2.2956 -1.0559 -1.0559 -1.0118 -1.0118 0.4563 0.4563 0.5416 0.5416 0.6456 0.6456 2.4724 2.4724 2.6722 2.6722 2.6921 2.6921 2.8794 2.8794 2.9723 2.9723 5.9084 5.9084 6.1144 6.1144 6.9687 6.9687 7.1141 7.1141 k = 0.1032-0.1625 0.0627 ( 4150 PWs) bands (ev): -13.1472 -13.1472 -11.2867 -11.2867 -11.2368 -11.2368 -7.9441 -7.9441 -7.8570 -7.8570 -4.9561 -4.9561 -2.5398 -2.5398 -2.2611 -2.2611 -1.0552 -1.0552 -1.0033 -1.0033 0.4174 0.4174 0.5209 0.5209 0.6442 0.6442 2.4688 2.4688 2.6511 2.6511 2.6809 2.6809 2.8774 2.8774 2.9850 2.9850 5.8906 5.8906 6.1276 6.1276 6.9515 6.9515 7.1250 7.1250 k = 0.1135-0.1788 0.0689 ( 4142 PWs) bands (ev): -13.1400 -13.1400 -11.2998 -11.2998 -11.2416 -11.2416 -7.9456 -7.9456 -7.8440 -7.8440 -4.9465 -4.9465 -2.5504 -2.5504 -2.2232 -2.2232 -1.0544 -1.0544 -0.9945 -0.9945 0.3760 0.3760 0.4985 0.4985 0.6434 0.6434 2.4634 2.4634 2.6284 2.6284 2.6711 2.6711 2.8735 2.8735 2.9966 2.9966 5.8763 5.8763 6.1436 6.1436 6.9340 6.9340 7.1370 7.1370 k = 0.1238-0.1950 0.0752 ( 4142 PWs) bands (ev): -13.1322 -13.1322 -11.3135 -11.3135 -11.2469 -11.2469 -7.9467 -7.9467 -7.8306 -7.8306 -4.9368 -4.9368 -2.5614 -2.5614 -2.1820 -2.1820 -1.0534 -1.0534 -0.9855 -0.9855 0.3327 0.3327 0.4747 0.4747 0.6428 0.6428 2.4561 2.4561 2.6048 2.6048 2.6623 2.6623 2.8675 2.8675 3.0069 3.0069 5.8661 5.8661 6.1630 6.1630 6.9164 6.9164 7.1502 7.1502 k = 0.1341-0.2113 0.0815 ( 4148 PWs) bands (ev): -13.1241 -13.1241 -11.3274 -11.3274 -11.2525 -11.2525 -7.9475 -7.9475 -7.8172 -7.8172 -4.9269 -4.9269 -2.5727 -2.5727 -2.1376 -2.1376 -1.0522 -1.0522 -0.9767 -0.9767 0.2881 0.2881 0.4495 0.4495 0.6422 0.6422 2.4472 2.4472 2.5806 2.5806 2.6541 2.6541 2.8597 2.8597 3.0158 3.0158 5.8599 5.8599 6.1859 6.1859 6.8989 6.8989 7.1644 7.1644 k = 0.1444-0.2275 0.0878 ( 4152 PWs) bands (ev): -13.1157 -13.1157 -11.3414 -11.3414 -11.2586 -11.2586 -7.9479 -7.9479 -7.8038 -7.8038 -4.9170 -4.9170 -2.5842 -2.5842 -2.0900 -2.0900 -1.0508 -1.0508 -0.9680 -0.9680 0.2426 0.2426 0.4232 0.4232 0.6414 0.6414 2.4369 2.4369 2.5560 2.5560 2.6461 2.6461 2.8502 2.8502 3.0232 3.0232 5.8578 5.8578 6.2125 6.2125 6.8816 6.8816 7.1796 7.1796 k = 0.1547-0.2438 0.0940 ( 4151 PWs) bands (ev): -13.1070 -13.1070 -11.3554 -11.3554 -11.2651 -11.2651 -7.9477 -7.9477 -7.7908 -7.7908 -4.9072 -4.9072 -2.5957 -2.5957 -2.0394 -2.0394 -1.0492 -1.0492 -0.9597 -0.9597 0.1966 0.1966 0.3961 0.3961 0.6400 0.6400 2.4255 2.4255 2.5316 2.5316 2.6381 2.6381 2.8393 2.8393 3.0291 3.0291 5.8596 5.8596 6.2431 6.2431 6.8645 6.8645 7.1958 7.1958 k = 0.1650-0.2600 0.1003 ( 4157 PWs) bands (ev): -13.0982 -13.0982 -11.3692 -11.3692 -11.2720 -11.2720 -7.9468 -7.9468 -7.7783 -7.7783 -4.8976 -4.8976 -2.6072 -2.6072 -1.9860 -1.9860 -1.0474 -1.0474 -0.9519 -0.9519 0.1503 0.1503 0.3681 0.3681 0.6380 0.6380 2.4131 2.4131 2.5075 2.5075 2.6299 2.6299 2.8275 2.8275 3.0333 3.0333 5.8650 5.8650 6.2777 6.2777 6.8477 6.8477 7.2127 7.2127 k = 0.1754-0.2763 0.1066 ( 4161 PWs) bands (ev): -13.0893 -13.0893 -11.3825 -11.3825 -11.2793 -11.2793 -7.9453 -7.9453 -7.7665 -7.7665 -4.8883 -4.8883 -2.6185 -2.6185 -1.9298 -1.9298 -1.0453 -1.0453 -0.9447 -0.9447 0.1041 0.1041 0.3395 0.3395 0.6351 0.6351 2.4000 2.4000 2.4842 2.4842 2.6213 2.6213 2.8151 2.8151 3.0358 3.0358 5.8738 5.8738 6.3161 6.3161 6.8314 6.8314 7.2304 7.2304 k = 0.1857-0.2925 0.1128 ( 4162 PWs) bands (ev): -13.0804 -13.0804 -11.3953 -11.3953 -11.2869 -11.2869 -7.9430 -7.9430 -7.7556 -7.7556 -4.8794 -4.8794 -2.6296 -2.6296 -1.8711 -1.8711 -1.0429 -1.0429 -0.9383 -0.9383 0.0582 0.0582 0.3103 0.3103 0.6312 0.6312 2.3864 2.3864 2.4621 2.4621 2.6121 2.6121 2.8027 2.8027 3.0365 3.0365 5.8856 5.8856 6.3581 6.3581 6.8156 6.8156 7.2485 7.2485 k = 0.1960-0.3088 0.1191 ( 4172 PWs) bands (ev): -13.0716 -13.0716 -11.4073 -11.4073 -11.2948 -11.2948 -7.9399 -7.9399 -7.7459 -7.7459 -4.8708 -4.8708 -2.6404 -2.6404 -1.8102 -1.8102 -1.0403 -1.0403 -0.9327 -0.9327 0.0129 0.0129 0.2806 0.2806 0.6264 0.6264 2.3725 2.3725 2.4414 2.4414 2.6025 2.6025 2.7906 2.7906 3.0354 3.0354 5.9001 5.9001 6.4029 6.4029 6.8005 6.8005 7.2670 7.2670 k = 0.2063-0.3250 0.1254 ( 4166 PWs) bands (ev): -13.0630 -13.0630 -11.4185 -11.4185 -11.3031 -11.3031 -7.9360 -7.9360 -7.7374 -7.7374 -4.8626 -4.8626 -2.6509 -2.6509 -1.7472 -1.7472 -1.0375 -1.0375 -0.9282 -0.9282 -0.0316 -0.0316 0.2504 0.2504 0.6205 0.6205 2.3582 2.3582 2.4225 2.4225 2.5925 2.5925 2.7792 2.7792 3.0325 3.0325 5.9171 5.9171 6.4496 6.4496 6.7868 6.7868 7.2857 7.2857 k = 0.2166-0.3413 0.1316 ( 4170 PWs) bands (ev): -13.0547 -13.0547 -11.4286 -11.4286 -11.3116 -11.3116 -7.9312 -7.9312 -7.7304 -7.7304 -4.8549 -4.8549 -2.6609 -2.6609 -1.6825 -1.6825 -1.0345 -1.0345 -0.9248 -0.9248 -0.0749 -0.0749 0.2197 0.2197 0.6136 0.6136 2.3438 2.3438 2.4058 2.4058 2.5822 2.5822 2.7690 2.7690 3.0278 3.0278 5.9362 5.9362 6.4964 6.4964 6.7756 6.7756 7.3042 7.3042 k = 0.2269-0.3575 0.1379 ( 4172 PWs) bands (ev): -13.0468 -13.0468 -11.4375 -11.4375 -11.3203 -11.3203 -7.9255 -7.9255 -7.7249 -7.7249 -4.8477 -4.8477 -2.6704 -2.6704 -1.6164 -1.6164 -1.0313 -1.0313 -0.9225 -0.9225 -0.1169 -0.1169 0.1883 0.1883 0.6058 0.6058 2.3294 2.3294 2.3911 2.3911 2.5718 2.5718 2.7602 2.7602 3.0213 3.0213 5.9574 5.9574 6.5398 6.5398 6.7696 6.7696 7.3224 7.3224 k = 0.2373-0.3738 0.1442 ( 4175 PWs) bands (ev): -13.0392 -13.0392 -11.4451 -11.4451 -11.3293 -11.3293 -7.9189 -7.9189 -7.7211 -7.7211 -4.8409 -4.8409 -2.6793 -2.6793 -1.5495 -1.5495 -1.0279 -1.0279 -0.9215 -0.9215 -0.1570 -0.1570 0.1563 0.1563 0.5974 0.5974 2.3154 2.3154 2.3785 2.3785 2.5617 2.5617 2.7532 2.7532 3.0132 3.0132 5.9804 5.9804 6.5740 6.5740 6.7740 6.7740 7.3400 7.3400 k = 0.2476-0.3900 0.1504 ( 4169 PWs) bands (ev): -13.0322 -13.0322 -11.4514 -11.4514 -11.3384 -11.3384 -7.9114 -7.9114 -7.7191 -7.7191 -4.8345 -4.8345 -2.6877 -2.6877 -1.4823 -1.4823 -1.0244 -1.0244 -0.9218 -0.9218 -0.1948 -0.1948 0.1236 0.1236 0.5885 0.5885 2.3021 2.3021 2.3675 2.3675 2.5521 2.5521 2.7483 2.7483 3.0033 3.0033 6.0051 6.0051 6.5920 6.5920 6.7947 6.7947 7.3566 7.3566 k = 0.2579-0.4063 0.1567 ( 4175 PWs) bands (ev): -13.0257 -13.0257 -11.4561 -11.4561 -11.3476 -11.3476 -7.9031 -7.9031 -7.7188 -7.7188 -4.8286 -4.8286 -2.6953 -2.6953 -1.4156 -1.4156 -1.0208 -1.0208 -0.9235 -0.9235 -0.2297 -0.2297 0.0901 0.0901 0.5794 0.5794 2.2898 2.2898 2.3577 2.3577 2.5433 2.5433 2.7455 2.7455 2.9919 2.9919 6.0313 6.0313 6.5924 6.5924 6.8324 6.8324 7.3718 7.3718 k = 0.2682-0.4225 0.1630 ( 4179 PWs) bands (ev): -13.0199 -13.0199 -11.4594 -11.4594 -11.3570 -11.3570 -7.8938 -7.8938 -7.7205 -7.7205 -4.8232 -4.8232 -2.7023 -2.7023 -1.3501 -1.3501 -1.0172 -1.0172 -0.9264 -0.9264 -0.2611 -0.2611 0.0557 0.0557 0.5704 0.5704 2.2790 2.2790 2.3486 2.3486 2.5358 2.5358 2.7452 2.7452 2.9791 2.9791 6.0590 6.0590 6.5802 6.5802 6.8812 6.8812 7.3790 7.3790 k = 0.2785-0.4388 0.1692 ( 4171 PWs) bands (ev): -13.0147 -13.0147 -11.4611 -11.4611 -11.3664 -11.3664 -7.8838 -7.8838 -7.7240 -7.7240 -4.8182 -4.8182 -2.7086 -2.7086 -1.2872 -1.2872 -1.0135 -1.0135 -0.9306 -0.9306 -0.2879 -0.2879 0.0205 0.0205 0.5616 0.5616 2.2699 2.2699 2.3396 2.3396 2.5298 2.5298 2.7475 2.7475 2.9649 2.9649 6.0880 6.0880 6.5602 6.5602 6.9355 6.9355 7.3630 7.3630 k = 0.2888-0.4550 0.1755 ( 4171 PWs) bands (ev): -13.0103 -13.0103 -11.4611 -11.4611 -11.3759 -11.3759 -7.8730 -7.8730 -7.7293 -7.7293 -4.8136 -4.8136 -2.7141 -2.7141 -1.2281 -1.2281 -1.0098 -1.0098 -0.9361 -0.9361 -0.3089 -0.3089 -0.0155 -0.0155 0.5534 0.5534 2.2628 2.2628 2.3305 2.3305 2.5254 2.5254 2.7524 2.7524 2.9494 2.9494 6.1183 6.1183 6.5350 6.5350 6.9916 6.9916 7.3475 7.3475 k = 0.2991-0.4713 0.1818 ( 4171 PWs) bands (ev): -13.0065 -13.0065 -11.4597 -11.4597 -11.3853 -11.3853 -7.8614 -7.8614 -7.7365 -7.7365 -4.8095 -4.8095 -2.7188 -2.7188 -1.1746 -1.1746 -1.0062 -1.0062 -0.9427 -0.9427 -0.3228 -0.3228 -0.0523 -0.0523 0.5458 0.5458 2.2577 2.2577 2.3211 2.3211 2.5226 2.5226 2.7600 2.7600 2.9328 2.9328 6.1497 6.1497 6.5059 6.5059 7.0471 7.0471 7.3339 7.3339 k = 0.3095-0.4875 0.1880 ( 4167 PWs) bands (ev): -13.0034 -13.0034 -11.4567 -11.4567 -11.3946 -11.3946 -7.8492 -7.8492 -7.7453 -7.7453 -4.8058 -4.8058 -2.7226 -2.7226 -1.1285 -1.1285 -1.0027 -1.0027 -0.9504 -0.9504 -0.3278 -0.3278 -0.0897 -0.0897 0.5391 0.5391 2.2547 2.2547 2.3114 2.3114 2.5214 2.5214 2.7703 2.7703 2.9153 2.9153 6.1821 6.1821 6.4739 6.4739 7.0998 7.0998 7.3232 7.3232 k = 0.3198-0.5038 0.1943 ( 4169 PWs) bands (ev): -13.0011 -13.0011 -11.4522 -11.4522 -11.4038 -11.4038 -7.8364 -7.8364 -7.7558 -7.7558 -4.8026 -4.8026 -2.7257 -2.7257 -1.0915 -1.0915 -0.9993 -0.9993 -0.9590 -0.9590 -0.3227 -0.3227 -0.1274 -0.1274 0.5332 0.5332 2.2538 2.2538 2.3015 2.3015 2.5214 2.5214 2.7831 2.7831 2.8971 2.8971 6.2155 6.2155 6.4394 6.4394 7.1468 7.1468 7.3171 7.3171 k = 0.3301-0.5200 0.2006 ( 4172 PWs) bands (ev): -12.9994 -12.9994 -11.4464 -11.4464 -11.4129 -11.4129 -7.8231 -7.8231 -7.7677 -7.7677 -4.8000 -4.8000 -2.7279 -2.7279 -1.0649 -1.0649 -0.9963 -0.9963 -0.9680 -0.9680 -0.3066 -0.3066 -0.1652 -0.1652 0.5283 0.5283 2.2547 2.2547 2.2921 2.2921 2.5225 2.5225 2.7980 2.7980 2.8785 2.8785 6.2494 6.2494 6.4031 6.4031 7.1833 7.1833 7.3195 7.3195 k = 0.3404-0.5363 0.2068 ( 4168 PWs) bands (ev): -12.9983 -12.9983 -11.4393 -11.4393 -11.4217 -11.4217 -7.8093 -7.8093 -7.7809 -7.7809 -4.7979 -4.7979 -2.7292 -2.7292 -1.0493 -1.0493 -0.9942 -0.9942 -0.9764 -0.9764 -0.2800 -0.2800 -0.2025 -0.2025 0.5243 0.5243 2.2565 2.2565 2.2841 2.2841 2.5244 2.5244 2.8141 2.8141 2.8604 2.8604 6.2831 6.2831 6.3662 6.3662 7.2040 7.2040 7.3345 7.3345 k = 0.3507-0.5525 0.2131 ( 4161 PWs) bands (ev): -12.9979 -12.9979 -11.4326 -11.4326 -11.4289 -11.4289 -7.7956 -7.7956 -7.7948 -7.7948 -4.7963 -4.7963 -2.7297 -2.7297 -1.0443 -1.0443 -0.9948 -0.9948 -0.9817 -0.9817 -0.2518 -0.2518 -0.2312 -0.2312 0.5213 0.5213 2.2571 2.2571 2.2798 2.2798 2.5269 2.5269 2.8249 2.8249 2.8491 2.8491 6.3059 6.3059 6.3397 6.3397 7.2094 7.2094 7.3578 7.3578 k = 0.3507-0.5525 0.2131 ( 4161 PWs) bands (ev): -12.9979 -12.9979 -11.4326 -11.4326 -11.4289 -11.4289 -7.7956 -7.7956 -7.7948 -7.7948 -4.7963 -4.7963 -2.7297 -2.7297 -1.0443 -1.0443 -0.9948 -0.9948 -0.9817 -0.9817 -0.2518 -0.2518 -0.2312 -0.2312 0.5213 0.5213 2.2571 2.2571 2.2798 2.2798 2.5269 2.5269 2.8249 2.8249 2.8491 2.8491 6.3059 6.3059 6.3397 6.3397 7.2094 7.2094 7.3578 7.3578 k = 0.3552-0.5454 0.2316 ( 4161 PWs) bands (ev): -12.9962 -12.9962 -11.4312 -11.4312 -11.4275 -11.4275 -7.7985 -7.7985 -7.7977 -7.7977 -4.7862 -4.7862 -2.7301 -2.7301 -1.0472 -1.0472 -1.0187 -1.0187 -1.0079 -1.0079 -0.2341 -0.2341 -0.2137 -0.2137 0.4975 0.4975 2.2462 2.2462 2.2687 2.2687 2.5535 2.5535 2.8251 2.8251 2.8492 2.8492 6.2890 6.2890 6.3230 6.3230 7.2019 7.2019 7.3813 7.3814 k = 0.3598-0.5383 0.2501 ( 4173 PWs) bands (ev): -12.9943 -12.9943 -11.4294 -11.4294 -11.4257 -11.4257 -7.8013 -7.8013 -7.8005 -7.8005 -4.7772 -4.7772 -2.7301 -2.7301 -1.0587 -1.0587 -1.0365 -1.0365 -1.0361 -1.0361 -0.2162 -0.2162 -0.1960 -0.1960 0.4710 0.4710 2.2352 2.2352 2.2575 2.2575 2.5853 2.5853 2.8241 2.8241 2.8479 2.8479 6.2729 6.2729 6.3070 6.3070 7.1894 7.1894 7.4074 7.4075 k = 0.3643-0.5312 0.2685 ( 4188 PWs) bands (ev): -12.9922 -12.9922 -11.4273 -11.4273 -11.4236 -11.4236 -7.8041 -7.8041 -7.8033 -7.8033 -4.7695 -4.7695 -2.7299 -2.7299 -1.0838 -1.0838 -1.0659 -1.0659 -1.0429 -1.0429 -0.1983 -0.1983 -0.1783 -0.1783 0.4421 0.4421 2.2241 2.2241 2.2461 2.2461 2.6215 2.6215 2.8219 2.8219 2.8453 2.8453 6.2573 6.2573 6.2915 6.2915 7.1725 7.1725 7.4360 7.4360 k = 0.3688-0.5240 0.2870 ( 4170 PWs) bands (ev): -12.9899 -12.9899 -11.4249 -11.4249 -11.4212 -11.4212 -7.8069 -7.8069 -7.8060 -7.8060 -4.7631 -4.7631 -2.7292 -2.7292 -1.1135 -1.1135 -1.0969 -1.0969 -1.0464 -1.0464 -0.1806 -0.1806 -0.1607 -0.1607 0.4114 0.4114 2.2129 2.2129 2.2347 2.2347 2.6615 2.6615 2.8188 2.8188 2.8414 2.8414 6.2421 6.2421 6.2764 6.2764 7.1520 7.1520 7.4673 7.4673 k = 0.3733-0.5169 0.3055 ( 4158 PWs) bands (ev): -12.9874 -12.9874 -11.4222 -11.4222 -11.4184 -11.4184 -7.8096 -7.8096 -7.8087 -7.8087 -4.7578 -4.7578 -2.7281 -2.7281 -1.1449 -1.1449 -1.1289 -1.1289 -1.0497 -1.0497 -0.1633 -0.1633 -0.1436 -0.1436 0.3794 0.3794 2.2017 2.2017 2.2233 2.2233 2.7039 2.7039 2.8154 2.8154 2.8362 2.8362 6.2271 6.2271 6.2615 6.2615 7.1285 7.1285 7.5012 7.5012 k = 0.3779-0.5098 0.3240 ( 4179 PWs) bands (ev): -12.9847 -12.9847 -11.4191 -11.4191 -11.4154 -11.4154 -7.8123 -7.8123 -7.8114 -7.8114 -4.7538 -4.7538 -2.7267 -2.7267 -1.1774 -1.1774 -1.1618 -1.1618 -1.0532 -1.0532 -0.1464 -0.1464 -0.1269 -0.1269 0.3463 0.3463 2.1905 2.1905 2.2119 2.2119 2.7457 2.7457 2.8142 2.8142 2.8298 2.8298 6.2122 6.2122 6.2467 6.2467 7.1026 7.1026 7.5376 7.5376 k = 0.3824-0.5027 0.3425 ( 4179 PWs) bands (ev): -12.9819 -12.9819 -11.4159 -11.4159 -11.4121 -11.4121 -7.8149 -7.8149 -7.8140 -7.8140 -4.7510 -4.7510 -2.7250 -2.7250 -1.2104 -1.2104 -1.1951 -1.1951 -1.0569 -1.0569 -0.1301 -0.1301 -0.1107 -0.1107 0.3128 0.3128 2.1794 2.1794 2.2005 2.2005 2.7742 2.7742 2.8224 2.8224 2.8275 2.8275 6.1973 6.1973 6.2318 6.2318 7.0748 7.0748 7.5764 7.5765 k = 0.3869-0.4955 0.3609 ( 4179 PWs) bands (ev): -12.9789 -12.9789 -11.4123 -11.4123 -11.4086 -11.4086 -7.8175 -7.8175 -7.8166 -7.8166 -4.7493 -4.7493 -2.7228 -2.7228 -1.2439 -1.2439 -1.2288 -1.2288 -1.0609 -1.0609 -0.1145 -0.1145 -0.0952 -0.0952 0.2790 0.2790 2.1685 2.1685 2.1893 2.1893 2.7776 2.7776 2.8140 2.8140 2.8667 2.8667 6.1822 6.1822 6.2167 6.2167 7.0457 7.0457 7.6175 7.6175 k = 0.3914-0.4884 0.3794 ( 4191 PWs) bands (ev): -12.9758 -12.9758 -11.4086 -11.4086 -11.4048 -11.4048 -7.8200 -7.8200 -7.8191 -7.8191 -4.7488 -4.7488 -2.7203 -2.7203 -1.2775 -1.2775 -1.2626 -1.2626 -1.0651 -1.0651 -0.0995 -0.0995 -0.0805 -0.0805 0.2453 0.2453 2.1576 2.1576 2.1782 2.1782 2.7715 2.7715 2.8047 2.8047 2.9157 2.9157 6.1670 6.1670 6.2015 6.2015 7.0157 7.0157 7.6608 7.6608 k = 0.3960-0.4813 0.3979 ( 4191 PWs) bands (ev): -12.9725 -12.9725 -11.4047 -11.4047 -11.4009 -11.4009 -7.8225 -7.8225 -7.8216 -7.8216 -4.7492 -4.7492 -2.7174 -2.7174 -1.3111 -1.3111 -1.2964 -1.2964 -1.0694 -1.0694 -0.0854 -0.0854 -0.0665 -0.0665 0.2121 0.2121 2.1470 2.1470 2.1673 2.1673 2.7627 2.7627 2.7947 2.7947 2.9675 2.9675 6.1515 6.1515 6.1860 6.1860 6.9851 6.9851 7.7059 7.7059 k = 0.4005-0.4742 0.4164 ( 4191 PWs) bands (ev): -12.9692 -12.9692 -11.4006 -11.4006 -11.3968 -11.3968 -7.8249 -7.8249 -7.8240 -7.8240 -4.7507 -4.7507 -2.7142 -2.7142 -1.3445 -1.3445 -1.3299 -1.3299 -1.0739 -1.0739 -0.0719 -0.0719 -0.0533 -0.0533 0.1794 0.1794 2.1367 2.1367 2.1567 2.1567 2.7525 2.7525 2.7841 2.7841 3.0202 3.0202 6.1358 6.1358 6.1703 6.1703 6.9542 6.9542 7.7526 7.7526 k = 0.4050-0.4670 0.4348 ( 4197 PWs) bands (ev): -12.9658 -12.9658 -11.3964 -11.3964 -11.3926 -11.3926 -7.8273 -7.8273 -7.8264 -7.8264 -4.7531 -4.7531 -2.7107 -2.7107 -1.3775 -1.3775 -1.3630 -1.3630 -1.0784 -1.0784 -0.0593 -0.0593 -0.0410 -0.0410 0.1476 0.1476 2.1266 2.1266 2.1464 2.1464 2.7416 2.7416 2.7730 2.7730 3.0730 3.0730 6.1199 6.1199 6.1543 6.1543 6.9234 6.9234 7.8005 7.8005 k = 0.4095-0.4599 0.4533 ( 4191 PWs) bands (ev): -12.9623 -12.9623 -11.3921 -11.3921 -11.3883 -11.3883 -7.8296 -7.8296 -7.8287 -7.8287 -4.7563 -4.7563 -2.7068 -2.7068 -1.4099 -1.4099 -1.3956 -1.3956 -1.0829 -1.0829 -0.0475 -0.0475 -0.0297 -0.0297 0.1169 0.1169 2.1168 2.1168 2.1364 2.1364 2.7302 2.7302 2.7617 2.7617 3.1254 3.1254 6.1037 6.1037 6.1381 6.1381 6.8929 6.8929 7.8493 7.8493 k = 0.4141-0.4528 0.4718 ( 4191 PWs) bands (ev): -12.9588 -12.9588 -11.3877 -11.3877 -11.3839 -11.3839 -7.8319 -7.8319 -7.8309 -7.8309 -4.7603 -4.7603 -2.7027 -2.7027 -1.4417 -1.4417 -1.4275 -1.4275 -1.0874 -1.0874 -0.0365 -0.0365 -0.0196 -0.0196 0.0876 0.0876 2.1075 2.1075 2.1267 2.1267 2.7185 2.7185 2.7501 2.7501 3.1771 3.1771 6.0875 6.0875 6.1218 6.1218 6.8629 6.8629 7.8986 7.8986 k = 0.4186-0.4456 0.4903 ( 4191 PWs) bands (ev): -12.9553 -12.9553 -11.3833 -11.3833 -11.3795 -11.3795 -7.8341 -7.8341 -7.8331 -7.8331 -4.7649 -4.7649 -2.6984 -2.6984 -1.4726 -1.4726 -1.4585 -1.4585 -1.0919 -1.0919 -0.0264 -0.0264 -0.0112 -0.0112 0.0603 0.0603 2.0985 2.0985 2.1175 2.1175 2.7067 2.7067 2.7384 2.7384 3.2275 3.2275 6.0712 6.0712 6.1054 6.1054 6.8336 6.8336 7.9043 7.9043 k = 0.4231-0.4385 0.5087 ( 4194 PWs) bands (ev): -12.9518 -12.9518 -11.3789 -11.3789 -11.3750 -11.3750 -7.8362 -7.8362 -7.8352 -7.8352 -4.7701 -4.7701 -2.6938 -2.6938 -1.5025 -1.5025 -1.4885 -1.4885 -1.0963 -1.0963 -0.0170 -0.0170 -0.0066 -0.0066 0.0372 0.0372 2.0899 2.0899 2.1087 2.1087 2.6948 2.6948 2.7268 2.7268 3.2765 3.2765 6.0549 6.0549 6.0890 6.0890 6.8052 6.8052 7.8926 7.8926 k = 0.4276-0.4314 0.5272 ( 4194 PWs) bands (ev): -12.9483 -12.9483 -11.3745 -11.3745 -11.3707 -11.3707 -7.8383 -7.8383 -7.8373 -7.8373 -4.7757 -4.7757 -2.6891 -2.6891 -1.5314 -1.5314 -1.5175 -1.5175 -1.1005 -1.1005 -0.0126 -0.0126 -0.0085 -0.0085 0.0253 0.0253 2.0819 2.0819 2.1004 2.1004 2.6831 2.6831 2.7153 2.7153 3.3237 3.3237 6.0388 6.0388 6.0728 6.0728 6.7778 6.7778 7.8794 7.8794 k = 0.4321-0.4243 0.5457 ( 4182 PWs) bands (ev): -12.9449 -12.9449 -11.3702 -11.3702 -11.3663 -11.3663 -7.8402 -7.8402 -7.8392 -7.8392 -4.7817 -4.7817 -2.6843 -2.6843 -1.5591 -1.5591 -1.5452 -1.5452 -1.1045 -1.1045 -0.0308 -0.0308 -0.0007 -0.0007 0.0261 0.0261 2.0743 2.0743 2.0926 2.0926 2.6716 2.6716 2.7041 2.7041 3.3689 3.3689 6.0229 6.0229 6.0568 6.0568 6.7515 6.7515 7.8650 7.8650 k = 0.4367-0.4171 0.5642 ( 4182 PWs) bands (ev): -12.9416 -12.9416 -11.3659 -11.3659 -11.3621 -11.3621 -7.8421 -7.8421 -7.8411 -7.8411 -4.7880 -4.7880 -2.6794 -2.6794 -1.5854 -1.5854 -1.5717 -1.5717 -1.1084 -1.1084 -0.0522 -0.0522 0.0064 0.0064 0.0308 0.0308 2.0672 2.0672 2.0853 2.0853 2.6605 2.6605 2.6932 2.6932 3.4118 3.4118 6.0073 6.0073 6.0412 6.0412 6.7265 6.7265 7.8497 7.8497 k = 0.4412-0.4100 0.5826 ( 4188 PWs) bands (ev): -12.9384 -12.9384 -11.3619 -11.3619 -11.3580 -11.3580 -7.8439 -7.8439 -7.8429 -7.8429 -4.7943 -4.7943 -2.6745 -2.6745 -1.6104 -1.6104 -1.5967 -1.5967 -1.1121 -1.1121 -0.0734 -0.0734 0.0127 0.0127 0.0361 0.0361 2.0606 2.0606 2.0785 2.0785 2.6497 2.6497 2.6827 2.6827 3.4524 3.4524 5.9922 5.9922 6.0260 6.0260 6.7029 6.7029 7.8339 7.8339 k = 0.4457-0.4029 0.6011 ( 4182 PWs) bands (ev): -12.9354 -12.9354 -11.3579 -11.3579 -11.3541 -11.3541 -7.8456 -7.8456 -7.8446 -7.8446 -4.8007 -4.8007 -2.6696 -2.6696 -1.6338 -1.6338 -1.6202 -1.6202 -1.1155 -1.1155 -0.0935 -0.0935 0.0183 0.0183 0.0411 0.0411 2.0546 2.0546 2.0723 2.0723 2.6395 2.6395 2.6727 2.6727 3.4904 3.4904 5.9777 5.9777 6.0114 6.0114 6.6808 6.6808 7.8178 7.8178 k = 0.4502-0.3958 0.6196 ( 4164 PWs) bands (ev): -12.9325 -12.9325 -11.3542 -11.3542 -11.3503 -11.3503 -7.8472 -7.8472 -7.8462 -7.8462 -4.8071 -4.8071 -2.6649 -2.6649 -1.6557 -1.6557 -1.6421 -1.6421 -1.1187 -1.1187 -0.1124 -0.1124 0.0233 0.0233 0.0458 0.0458 2.0491 2.0491 2.0666 2.0666 2.6298 2.6298 2.6633 2.6633 3.5258 3.5258 5.9639 5.9639 5.9975 5.9975 6.6601 6.6601 7.8018 7.8018 k = 0.4548-0.3886 0.6381 ( 4158 PWs) bands (ev): -12.9297 -12.9297 -11.3507 -11.3507 -11.3468 -11.3468 -7.8487 -7.8487 -7.8477 -7.8477 -4.8132 -4.8132 -2.6603 -2.6603 -1.6759 -1.6759 -1.6623 -1.6623 -1.1217 -1.1217 -0.1298 -0.1298 0.0276 0.0276 0.0499 0.0499 2.0442 2.0442 2.0615 2.0615 2.6208 2.6208 2.6545 2.6545 3.5583 3.5583 5.9508 5.9508 5.9843 5.9843 6.6411 6.6411 7.7862 7.7862 k = 0.4593-0.3815 0.6566 ( 4158 PWs) bands (ev): -12.9272 -12.9272 -11.3474 -11.3474 -11.3435 -11.3435 -7.8501 -7.8501 -7.8490 -7.8490 -4.8191 -4.8191 -2.6560 -2.6560 -1.6943 -1.6943 -1.6808 -1.6808 -1.1243 -1.1243 -0.1458 -0.1458 0.0314 0.0314 0.0535 0.0535 2.0398 2.0398 2.0570 2.0570 2.6125 2.6125 2.6463 2.6463 3.5879 3.5879 5.9387 5.9387 5.9721 5.9721 6.6238 6.6238 7.7711 7.7711 k = 0.4638-0.3744 0.6750 ( 4158 PWs) bands (ev): -12.9249 -12.9249 -11.3444 -11.3444 -11.3405 -11.3405 -7.8513 -7.8513 -7.8503 -7.8503 -4.8247 -4.8247 -2.6519 -2.6519 -1.7110 -1.7110 -1.6976 -1.6976 -1.1267 -1.1267 -0.1601 -0.1601 0.0346 0.0346 0.0567 0.0567 2.0359 2.0359 2.0530 2.0530 2.6049 2.6049 2.6389 2.6389 3.6146 3.6146 5.9276 5.9276 5.9609 5.9609 6.6081 6.6081 7.7569 7.7569 k = 0.4683-0.3673 0.6935 ( 4158 PWs) bands (ev): -12.9228 -12.9228 -11.3416 -11.3416 -11.3378 -11.3378 -7.8524 -7.8524 -7.8514 -7.8514 -4.8297 -4.8297 -2.6481 -2.6481 -1.7259 -1.7259 -1.7125 -1.7125 -1.1289 -1.1289 -0.1728 -0.1728 0.0374 0.0374 0.0593 0.0593 2.0326 2.0326 2.0495 2.0495 2.5981 2.5981 2.6323 2.6323 3.6383 3.6383 5.9175 5.9175 5.9508 5.9508 6.5942 6.5942 7.7438 7.7438 k = 0.4729-0.3601 0.7120 ( 4158 PWs) bands (ev): -12.9209 -12.9209 -11.3393 -11.3393 -11.3354 -11.3354 -7.8534 -7.8534 -7.8524 -7.8524 -4.8343 -4.8343 -2.6448 -2.6448 -1.7389 -1.7389 -1.7254 -1.7254 -1.1307 -1.1307 -0.1839 -0.1839 0.0397 0.0397 0.0616 0.0616 2.0297 2.0297 2.0465 2.0465 2.5921 2.5921 2.6265 2.6265 3.6588 3.6588 5.9086 5.9086 5.9419 5.9419 6.5821 6.5821 7.7320 7.7320 k = 0.4774-0.3530 0.7305 ( 4173 PWs) bands (ev): -12.9194 -12.9194 -11.3372 -11.3372 -11.3333 -11.3333 -7.8543 -7.8543 -7.8532 -7.8532 -4.8383 -4.8383 -2.6419 -2.6419 -1.7499 -1.7499 -1.7365 -1.7365 -1.1323 -1.1323 -0.1934 -0.1934 0.0415 0.0415 0.0634 0.0634 2.0273 2.0273 2.0440 2.0440 2.5870 2.5870 2.6215 2.6215 3.6763 3.6763 5.9010 5.9010 5.9342 5.9342 6.5718 6.5718 7.7217 7.7217 k = 0.4819-0.3459 0.7489 ( 4170 PWs) bands (ev): -12.9180 -12.9180 -11.3355 -11.3355 -11.3316 -11.3316 -7.8549 -7.8549 -7.8539 -7.8539 -4.8417 -4.8417 -2.6394 -2.6394 -1.7590 -1.7590 -1.7456 -1.7456 -1.1336 -1.1336 -0.2011 -0.2011 0.0430 0.0430 0.0649 0.0649 2.0254 2.0254 2.0420 2.0420 2.5828 2.5828 2.6174 2.6174 3.6906 3.6906 5.8946 5.8946 5.9278 5.9278 6.5633 6.5633 7.7131 7.7131 k = 0.4864-0.3388 0.7674 ( 4170 PWs) bands (ev): -12.9170 -12.9170 -11.3341 -11.3341 -11.3303 -11.3303 -7.8555 -7.8555 -7.8544 -7.8544 -4.8443 -4.8443 -2.6375 -2.6375 -1.7661 -1.7661 -1.7527 -1.7527 -1.1345 -1.1345 -0.2072 -0.2072 0.0442 0.0442 0.0660 0.0660 2.0239 2.0239 2.0405 2.0405 2.5795 2.5795 2.6141 2.6141 3.7018 3.7018 5.8897 5.8897 5.9228 5.9228 6.5567 6.5567 7.7062 7.7062 k = 0.4910-0.3316 0.7859 ( 4182 PWs) bands (ev): -12.9163 -12.9163 -11.3332 -11.3332 -11.3293 -11.3293 -7.8559 -7.8559 -7.8548 -7.8548 -4.8462 -4.8462 -2.6361 -2.6361 -1.7711 -1.7711 -1.7578 -1.7578 -1.1353 -1.1353 -0.2115 -0.2115 0.0449 0.0449 0.0668 0.0668 2.0229 2.0229 2.0394 2.0394 2.5771 2.5771 2.6118 2.6118 3.7097 3.7097 5.8861 5.8861 5.9192 5.9192 6.5520 6.5520 7.7012 7.7012 k = 0.4955-0.3245 0.8044 ( 4182 PWs) bands (ev): -12.9158 -12.9158 -11.3326 -11.3326 -11.3287 -11.3287 -7.8561 -7.8561 -7.8551 -7.8551 -4.8474 -4.8474 -2.6352 -2.6352 -1.7742 -1.7742 -1.7608 -1.7608 -1.1357 -1.1357 -0.2141 -0.2141 0.0454 0.0454 0.0672 0.0672 2.0223 2.0223 2.0388 2.0388 2.5757 2.5757 2.6104 2.6104 3.7145 3.7145 5.8839 5.8839 5.9170 5.9170 6.5492 6.5492 7.6982 7.6982 k = 0.5000-0.3174 0.8228 ( 4182 PWs) bands (ev): -12.9157 -12.9157 -11.3324 -11.3324 -11.3285 -11.3285 -7.8562 -7.8562 -7.8551 -7.8551 -4.8478 -4.8478 -2.6349 -2.6349 -1.7752 -1.7752 -1.7619 -1.7619 -1.1358 -1.1358 -0.2149 -0.2149 0.0456 0.0456 0.0674 0.0674 2.0221 2.0221 2.0386 2.0386 2.5752 2.5752 2.6099 2.6099 3.7161 3.7161 5.8832 5.8832 5.9163 5.9163 6.5482 6.5482 7.6972 7.6972 k = 0.5000-0.3174 0.8228 ( 4182 PWs) bands (ev): -12.9157 -12.9157 -11.3324 -11.3324 -11.3285 -11.3285 -7.8562 -7.8562 -7.8551 -7.8551 -4.8478 -4.8478 -2.6349 -2.6349 -1.7752 -1.7752 -1.7619 -1.7619 -1.1358 -1.1358 -0.2149 -0.2149 0.0456 0.0456 0.0674 0.0674 2.0221 2.0221 2.0386 2.0386 2.5752 2.5752 2.6099 2.6099 3.7161 3.7161 5.8832 5.8832 5.9163 5.9163 6.5482 6.5482 7.6972 7.6972 k = 0.4915-0.2992 0.8228 ( 4182 PWs) bands (ev): -12.9159 -12.9159 -11.3322 -11.3322 -11.3283 -11.3283 -7.8561 -7.8561 -7.8549 -7.8549 -4.8493 -4.8493 -2.6348 -2.6348 -1.7747 -1.7747 -1.7613 -1.7613 -1.1382 -1.1382 -0.2149 -0.2149 0.0467 0.0467 0.0688 0.0688 2.0216 2.0216 2.0383 2.0383 2.5760 2.5760 2.6107 2.6107 3.7160 3.7160 5.8838 5.8838 5.9169 5.9169 6.5498 6.5498 7.6975 7.6975 k = 0.4829-0.2811 0.8228 ( 4177 PWs) bands (ev): -12.9166 -12.9166 -11.3318 -11.3318 -11.3276 -11.3276 -7.8564 -7.8564 -7.8535 -7.8535 -4.8538 -4.8538 -2.6346 -2.6346 -1.7737 -1.7737 -1.7592 -1.7592 -1.1451 -1.1451 -0.2147 -0.2147 0.0488 0.0488 0.0743 0.0743 2.0198 2.0198 2.0381 2.0381 2.5783 2.5783 2.6132 2.6132 3.7156 3.7156 5.8855 5.8855 5.9192 5.9192 6.5547 6.5547 7.6982 7.6982 k = 0.4744-0.2630 0.8228 ( 4179 PWs) bands (ev): -12.9178 -12.9178 -11.3315 -11.3315 -11.3259 -11.3259 -7.8572 -7.8572 -7.8509 -7.8509 -4.8611 -4.8611 -2.6342 -2.6342 -1.7731 -1.7731 -1.7547 -1.7547 -1.1561 -1.1561 -0.2147 -0.2147 0.0494 0.0494 0.0859 0.0859 2.0155 2.0155 2.0393 2.0393 2.5816 2.5816 2.6174 2.6174 3.7150 3.7150 5.8876 5.8876 5.9238 5.9238 6.5629 6.5629 7.6992 7.6992 k = 0.4659-0.2448 0.8228 ( 4180 PWs) bands (ev): -12.9194 -12.9194 -11.3315 -11.3315 -11.3233 -11.3233 -7.8584 -7.8584 -7.8472 -7.8472 -4.8713 -4.8713 -2.6336 -2.6336 -1.7734 -1.7734 -1.7475 -1.7475 -1.1704 -1.1704 -0.2152 -0.2152 0.0480 0.0480 0.1038 0.1038 2.0084 2.0084 2.0428 2.0428 2.5857 2.5857 2.6235 2.6235 3.7140 3.7140 5.8894 5.8894 5.9315 5.9315 6.5743 6.5743 7.6999 7.6999 k = 0.4574-0.2267 0.8228 ( 4176 PWs) bands (ev): -12.9214 -12.9214 -11.3317 -11.3317 -11.3198 -11.3198 -7.8598 -7.8598 -7.8426 -7.8426 -4.8842 -4.8842 -2.6328 -2.6328 -1.7746 -1.7746 -1.7381 -1.7381 -1.1871 -1.1871 -0.2162 -0.2162 0.0449 0.0449 0.1266 0.1266 1.9993 1.9993 2.0487 2.0487 2.5902 2.5902 2.6313 2.6313 3.7127 3.7127 5.8906 5.8906 5.9425 5.9425 6.5891 6.5891 7.6999 7.6999 k = 0.4488-0.2086 0.8228 ( 4172 PWs) bands (ev): -12.9238 -12.9238 -11.3320 -11.3320 -11.3156 -11.3156 -7.8614 -7.8614 -7.8370 -7.8370 -4.8996 -4.8996 -2.6317 -2.6317 -1.7762 -1.7762 -1.7272 -1.7272 -1.2051 -1.2051 -0.2180 -0.2180 0.0404 0.0404 0.1532 0.1532 1.9887 1.9887 2.0570 2.0570 2.5948 2.5948 2.6405 2.6405 3.7110 3.7110 5.8915 5.8915 5.9567 5.9567 6.6073 6.6073 7.6984 7.6984 k = 0.4403-0.1904 0.8228 ( 4175 PWs) bands (ev): -12.9266 -12.9266 -11.3324 -11.3324 -11.3107 -11.3107 -7.8632 -7.8632 -7.8306 -7.8306 -4.9174 -4.9174 -2.6302 -2.6302 -1.7783 -1.7783 -1.7154 -1.7154 -1.2235 -1.2235 -0.2203 -0.2203 0.0345 0.0345 0.1824 0.1824 1.9773 1.9773 2.0680 2.0680 2.5995 2.5995 2.6507 2.6507 3.7088 3.7088 5.8926 5.8926 5.9739 5.9739 6.6287 6.6287 7.6947 7.6947 k = 0.4318-0.1723 0.8228 ( 4170 PWs) bands (ev): -12.9296 -12.9296 -11.3328 -11.3328 -11.3053 -11.3053 -7.8651 -7.8651 -7.8235 -7.8235 -4.9372 -4.9372 -2.6284 -2.6284 -1.7807 -1.7807 -1.7034 -1.7034 -1.2411 -1.2411 -0.2230 -0.2230 0.0271 0.0271 0.2130 0.2130 1.9657 1.9657 2.0820 2.0820 2.6044 2.6044 2.6613 2.6613 3.7061 3.7061 5.8942 5.8942 5.9936 5.9936 6.6535 6.6535 7.6880 7.6880 k = 0.4232-0.1542 0.8228 ( 4168 PWs) bands (ev): -12.9329 -12.9329 -11.3333 -11.3333 -11.2995 -11.2995 -7.8670 -7.8670 -7.8156 -7.8156 -4.9590 -4.9590 -2.6261 -2.6261 -1.7832 -1.7832 -1.6919 -1.6919 -1.2569 -1.2569 -0.2260 -0.2260 0.0182 0.0182 0.2439 0.2439 1.9545 1.9545 2.0991 2.0991 2.6095 2.6095 2.6718 2.6718 3.7028 3.7028 5.8968 5.8968 6.0156 6.0156 6.6813 6.6813 7.6775 7.6775 k = 0.4147-0.1360 0.8228 ( 4170 PWs) bands (ev): -12.9364 -12.9364 -11.3338 -11.3338 -11.2934 -11.2934 -7.8689 -7.8689 -7.8072 -7.8072 -4.9824 -4.9824 -2.6235 -2.6235 -1.7860 -1.7860 -1.6817 -1.6817 -1.2700 -1.2700 -0.2291 -0.2291 0.0076 0.0076 0.2740 0.2740 1.9443 1.9443 2.1197 2.1197 2.6150 2.6150 2.6817 2.6817 3.6988 3.6988 5.9004 5.9004 6.0396 6.0396 6.7121 6.7121 7.6625 7.6625 k = 0.4062-0.1179 0.8228 ( 4172 PWs) bands (ev): -12.9400 -12.9400 -11.3342 -11.3342 -11.2871 -11.2871 -7.8707 -7.8707 -7.7983 -7.7983 -5.0071 -5.0071 -2.6205 -2.6205 -1.7888 -1.7888 -1.6733 -1.6733 -1.2793 -1.2793 -0.2319 -0.2319 -0.0046 -0.0046 0.3024 0.3024 1.9355 1.9355 2.1439 2.1439 2.6208 2.6208 2.6906 2.6906 3.6943 3.6943 5.9055 5.9055 6.0654 6.0654 6.7456 6.7456 7.6423 7.6423 k = 0.3976-0.0997 0.8228 ( 4178 PWs) bands (ev): -12.9438 -12.9438 -11.3346 -11.3346 -11.2808 -11.2808 -7.8723 -7.8723 -7.7891 -7.7891 -5.0330 -5.0330 -2.6171 -2.6171 -1.7916 -1.7916 -1.6674 -1.6674 -1.2846 -1.2846 -0.2343 -0.2343 -0.0184 -0.0184 0.3282 0.3282 1.9285 1.9285 2.1717 2.1717 2.6271 2.6271 2.6981 2.6981 3.6890 3.6890 5.9119 5.9119 6.0927 6.0927 6.7815 6.7815 7.6165 7.6165 k = 0.3891-0.0816 0.8228 ( 4176 PWs) bands (ev): -12.9476 -12.9476 -11.3349 -11.3349 -11.2745 -11.2745 -7.8735 -7.8735 -7.7796 -7.7796 -5.0597 -5.0597 -2.6134 -2.6134 -1.7943 -1.7943 -1.6641 -1.6641 -1.2853 -1.2853 -0.2361 -0.2361 -0.0338 -0.0338 0.3508 0.3508 1.9237 1.9237 2.2031 2.2031 2.6339 2.6339 2.7041 2.7041 3.6830 3.6830 5.9199 5.9199 6.1213 6.1213 6.8194 6.8194 7.5849 7.5849 k = 0.3806-0.0635 0.8228 ( 4176 PWs) bands (ev): -12.9514 -12.9514 -11.3352 -11.3352 -11.2684 -11.2684 -7.8744 -7.8744 -7.7700 -7.7700 -5.0869 -5.0869 -2.6095 -2.6095 -1.7970 -1.7970 -1.6632 -1.6632 -1.2820 -1.2820 -0.2373 -0.2373 -0.0505 -0.0505 0.3697 0.3697 1.9215 1.9215 2.2379 2.2379 2.6414 2.6414 2.7083 2.7083 3.6763 3.6763 5.9292 5.9292 6.1510 6.1510 6.8589 6.8589 7.5474 7.5474 k = 0.3721-0.0453 0.8228 ( 4172 PWs) bands (ev): -12.9551 -12.9551 -11.3353 -11.3353 -11.2626 -11.2626 -7.8748 -7.8748 -7.7605 -7.7605 -5.1143 -5.1143 -2.6053 -2.6053 -1.7994 -1.7994 -1.6644 -1.6644 -1.2750 -1.2750 -0.2380 -0.2380 -0.0682 -0.0682 0.3846 0.3846 1.9219 1.9219 2.2756 2.2756 2.6495 2.6495 2.7107 2.7107 3.6690 3.6690 5.9398 5.9398 6.1815 6.1815 6.8996 6.8996 7.5044 7.5044 k = 0.3635-0.0272 0.8228 ( 4170 PWs) bands (ev): -12.9588 -12.9588 -11.3353 -11.3353 -11.2572 -11.2572 -7.8747 -7.8747 -7.7512 -7.7512 -5.1418 -5.1418 -2.6010 -2.6010 -1.8015 -1.8015 -1.6669 -1.6669 -1.2653 -1.2653 -0.2381 -0.2381 -0.0863 -0.0863 0.3950 0.3950 1.9252 1.9252 2.3159 2.3159 2.6582 2.6582 2.7114 2.7114 3.6610 3.6610 5.9514 5.9514 6.2125 6.2125 6.9410 6.9410 7.4564 7.4564 k = 0.3550-0.0091 0.8228 ( 4177 PWs) bands (ev): -12.9623 -12.9623 -11.3351 -11.3351 -11.2523 -11.2523 -7.8739 -7.8739 -7.7422 -7.7422 -5.1690 -5.1690 -2.5967 -2.5967 -1.8032 -1.8032 -1.6701 -1.6701 -1.2538 -1.2538 -0.2381 -0.2381 -0.1040 -0.1040 0.4011 0.4011 1.9314 1.9314 2.3579 2.3579 2.6675 2.6675 2.7108 2.7108 3.6524 3.6524 5.9638 5.9638 6.2436 6.2436 6.9824 6.9824 7.4041 7.4041 k = 0.3465 0.0091 0.8228 ( 4174 PWs) bands (ev): -12.9657 -12.9657 -11.3348 -11.3348 -11.2480 -11.2480 -7.8725 -7.8725 -7.7336 -7.7336 -5.1956 -5.1956 -2.5923 -2.5923 -1.8042 -1.8042 -1.6733 -1.6733 -1.2418 -1.2418 -0.2385 -0.2385 -0.1202 -0.1202 0.4028 0.4028 1.9404 1.9404 2.4009 2.4009 2.6762 2.6762 2.7099 2.7099 3.6433 3.6433 5.9766 5.9766 6.2745 6.2745 7.0233 7.0233 7.3485 7.3485 k = 0.3379 0.0272 0.8228 ( 4174 PWs) bands (ev): -12.9688 -12.9688 -11.3342 -11.3342 -11.2444 -11.2444 -7.8704 -7.8704 -7.7257 -7.7257 -5.2215 -5.2215 -2.5881 -2.5881 -1.8043 -1.8043 -1.6759 -1.6759 -1.2301 -1.2301 -0.2401 -0.2401 -0.1334 -0.1334 0.4002 0.4002 1.9521 1.9521 2.4438 2.4438 2.6815 2.6815 2.7120 2.7120 3.6338 3.6338 5.9896 5.9896 6.3048 6.3048 7.0627 7.0627 7.2909 7.2909 k = 0.3294 0.0453 0.8228 ( 4174 PWs) bands (ev): -12.9717 -12.9717 -11.3335 -11.3335 -11.2415 -11.2415 -7.8674 -7.8674 -7.7184 -7.7184 -5.2465 -5.2465 -2.5841 -2.5841 -1.8034 -1.8034 -1.6777 -1.6777 -1.2199 -1.2199 -0.2439 -0.2439 -0.1423 -0.1423 0.3934 0.3934 1.9664 1.9664 2.4856 2.4856 2.6798 2.6798 2.7209 2.7209 3.6241 3.6241 6.0025 6.0025 6.3340 6.3340 7.0990 7.0990 7.2333 7.2333 k = 0.3209 0.0635 0.8228 ( 4177 PWs) bands (ev): -12.9744 -12.9744 -11.3325 -11.3325 -11.2395 -11.2395 -7.8637 -7.8637 -7.7121 -7.7121 -5.2702 -5.2702 -2.5804 -2.5804 -1.8011 -1.8011 -1.6782 -1.6782 -1.2120 -1.2120 -0.2499 -0.2499 -0.1459 -0.1459 0.3829 0.3829 1.9831 1.9831 2.5253 2.5253 2.6726 2.6726 2.7353 2.7353 3.6142 3.6142 6.0150 6.0150 6.3618 6.3618 7.1226 7.1226 7.1857 7.1857 k = 0.3123 0.0816 0.8228 ( 4173 PWs) bands (ev): -12.9768 -12.9768 -11.3313 -11.3313 -11.2383 -11.2383 -7.8591 -7.8591 -7.7066 -7.7066 -5.2926 -5.2926 -2.5770 -2.5770 -1.7972 -1.7972 -1.6774 -1.6774 -1.2072 -1.2072 -0.2572 -0.2572 -0.1445 -0.1445 0.3687 0.3687 2.0020 2.0020 2.5618 2.5618 2.6625 2.6625 2.7530 2.7530 3.6044 3.6044 6.0269 6.0269 6.3879 6.3879 7.0935 7.0935 7.1887 7.1887 k = 0.3038 0.0997 0.8228 ( 4173 PWs) bands (ev): -12.9790 -12.9790 -11.3299 -11.3299 -11.2380 -11.2380 -7.8537 -7.8537 -7.7023 -7.7023 -5.3134 -5.3134 -2.5741 -2.5741 -1.7914 -1.7914 -1.6751 -1.6751 -1.2064 -1.2064 -0.2642 -0.2642 -0.1393 -0.1393 0.3513 0.3513 2.0229 2.0229 2.5937 2.5937 2.6509 2.6509 2.7728 2.7728 3.5948 3.5948 6.0381 6.0381 6.4120 6.4120 7.0385 7.0385 7.2157 7.2157 k = 0.2953 0.1179 0.8228 ( 4173 PWs) bands (ev): -12.9808 -12.9808 -11.3282 -11.3282 -11.2386 -11.2386 -7.8475 -7.8475 -7.6991 -7.6991 -5.3325 -5.3325 -2.5716 -2.5716 -1.7835 -1.7835 -1.6713 -1.6713 -1.2102 -1.2102 -0.2693 -0.2693 -0.1313 -0.1313 0.3309 0.3309 2.0456 2.0456 2.6151 2.6151 2.6441 2.6441 2.7935 2.7935 3.5856 3.5856 6.0485 6.0485 6.4339 6.4339 6.9816 6.9816 7.2431 7.2431 k = 0.2868 0.1360 0.8228 ( 4169 PWs) bands (ev): -12.9824 -12.9824 -11.3262 -11.3262 -11.2401 -11.2401 -7.8405 -7.8405 -7.6971 -7.6971 -5.3498 -5.3498 -2.5696 -2.5696 -1.7733 -1.7733 -1.6659 -1.6659 -1.2189 -1.2189 -0.2714 -0.2714 -0.1215 -0.1215 0.3079 0.3079 2.0697 2.0697 2.6095 2.6095 2.6590 2.6590 2.8141 2.8141 3.5768 3.5768 6.0582 6.0582 6.4537 6.4537 6.9263 6.9263 7.2683 7.2683 k = 0.2782 0.1542 0.8228 ( 4175 PWs) bands (ev): -12.9836 -12.9836 -11.3240 -11.3240 -11.2425 -11.2425 -7.8328 -7.8328 -7.6963 -7.6963 -5.3652 -5.3652 -2.5682 -2.5682 -1.7606 -1.7606 -1.6590 -1.6590 -1.2327 -1.2327 -0.2698 -0.2698 -0.1104 -0.1104 0.2827 0.2827 2.0951 2.0951 2.5924 2.5924 2.6809 2.6809 2.8331 2.8331 3.5687 3.5687 6.0674 6.0674 6.4715 6.4715 6.8738 6.8738 7.2904 7.2904 k = 0.2697 0.1723 0.8228 ( 4173 PWs) bands (ev): -12.9846 -12.9846 -11.3215 -11.3215 -11.2457 -11.2457 -7.8243 -7.8243 -7.6968 -7.6968 -5.3787 -5.3787 -2.5672 -2.5672 -1.7453 -1.7453 -1.6505 -1.6505 -1.2515 -1.2515 -0.2642 -0.2642 -0.0988 -0.0988 0.2555 0.2555 2.1215 2.1215 2.5719 2.5719 2.7019 2.7019 2.8496 2.8496 3.5611 3.5611 6.0761 6.0761 6.4874 6.4874 6.8247 6.8247 7.3095 7.3095 k = 0.2612 0.1904 0.8228 ( 4174 PWs) bands (ev): -12.9854 -12.9854 -11.3188 -11.3188 -11.2497 -11.2497 -7.8152 -7.8152 -7.6986 -7.6986 -5.3902 -5.3902 -2.5667 -2.5667 -1.7274 -1.7274 -1.6405 -1.6405 -1.2750 -1.2750 -0.2548 -0.2548 -0.0871 -0.0871 0.2271 0.2271 2.1488 2.1488 2.5492 2.5492 2.7217 2.7217 2.8626 2.8626 3.5542 3.5542 6.0845 6.0845 6.5019 6.5019 6.7797 6.7797 7.3255 7.3255 k = 0.2526 0.2086 0.8228 ( 4175 PWs) bands (ev): -12.9858 -12.9858 -11.3158 -11.3158 -11.2545 -11.2545 -7.8056 -7.8056 -7.7017 -7.7017 -5.3996 -5.3996 -2.5667 -2.5667 -1.7069 -1.7069 -1.6290 -1.6290 -1.3027 -1.3027 -0.2417 -0.2417 -0.0762 -0.0762 0.1980 0.1980 2.1768 2.1768 2.5246 2.5246 2.7402 2.7402 2.8716 2.8716 3.5477 3.5477 6.0926 6.0926 6.5153 6.5153 6.7393 6.7393 7.3386 7.3386 k = 0.2441 0.2267 0.8228 ( 4173 PWs) bands (ev): -12.9861 -12.9861 -11.3126 -11.3126 -11.2599 -11.2599 -7.7956 -7.7956 -7.7059 -7.7059 -5.4071 -5.4071 -2.5671 -2.5671 -1.6840 -1.6840 -1.6159 -1.6159 -1.3341 -1.3341 -0.2255 -0.2255 -0.0671 -0.0671 0.1693 0.1693 2.2052 2.2052 2.4984 2.4984 2.7576 2.7576 2.8764 2.8764 3.5418 3.5418 6.1004 6.1004 6.5280 6.5280 6.7040 6.7040 7.3490 7.3490 k = 0.2356 0.2448 0.8228 ( 4173 PWs) bands (ev): -12.9862 -12.9862 -11.3091 -11.3091 -11.2658 -11.2658 -7.7852 -7.7852 -7.7114 -7.7114 -5.4126 -5.4126 -2.5678 -2.5678 -1.6587 -1.6587 -1.6012 -1.6012 -1.3684 -1.3684 -0.2066 -0.2066 -0.0612 -0.0612 0.1425 0.1425 2.2338 2.2338 2.4709 2.4709 2.7739 2.7739 2.8769 2.8769 3.5362 3.5362 6.1078 6.1078 6.5404 6.5404 6.6740 6.6740 7.3570 7.3570 k = 0.2270 0.2630 0.8228 ( 4174 PWs) bands (ev): -12.9862 -12.9862 -11.3054 -11.3054 -11.2722 -11.2722 -7.7746 -7.7746 -7.7179 -7.7179 -5.4162 -5.4162 -2.5688 -2.5688 -1.6316 -1.6316 -1.5849 -1.5849 -1.4048 -1.4048 -0.1856 -0.1856 -0.0609 -0.0609 0.1199 0.1199 2.2625 2.2625 2.4424 2.4424 2.7890 2.7890 2.8732 2.8732 3.5309 3.5309 6.1145 6.1145 6.5529 6.5529 6.6495 6.6495 7.3629 7.3629 k = 0.2185 0.2811 0.8228 ( 4180 PWs) bands (ev): -12.9860 -12.9860 -11.3016 -11.3016 -11.2790 -11.2790 -7.7640 -7.7640 -7.7254 -7.7254 -5.4180 -5.4180 -2.5699 -2.5699 -1.6032 -1.6032 -1.5671 -1.5671 -1.4422 -1.4422 -0.1633 -0.1633 -0.0687 -0.0687 0.1041 0.1041 2.2908 2.2908 2.4137 2.4137 2.8026 2.8026 2.8660 2.8660 3.5260 3.5260 6.1201 6.1201 6.5656 6.5656 6.6306 6.6306 7.3671 7.3671 k = 0.2100 0.2992 0.8228 ( 4178 PWs) bands (ev): -12.9857 -12.9857 -11.2976 -11.2976 -11.2859 -11.2859 -7.7533 -7.7533 -7.7338 -7.7338 -5.4180 -5.4180 -2.5712 -2.5712 -1.5747 -1.5747 -1.5493 -1.5493 -1.4777 -1.4777 -0.1404 -0.1404 -0.0856 -0.0856 0.0966 0.0966 2.3175 2.3175 2.3864 2.3864 2.8137 2.8137 2.8565 2.8565 3.5214 3.5214 6.1246 6.1246 6.5779 6.5779 6.6181 6.6181 7.3701 7.3701 k = 0.2015 0.3174 0.8228 ( 4178 PWs) bands (ev): -12.9855 -12.9855 -11.2951 -11.2951 -11.2912 -11.2912 -7.7431 -7.7431 -7.7426 -7.7426 -5.4165 -5.4165 -2.5725 -2.5725 -1.5503 -1.5503 -1.5445 -1.5445 -1.4939 -1.4939 -0.1245 -0.1245 -0.1036 -0.1036 0.0964 0.0964 2.3335 2.3335 2.3699 2.3699 2.8176 2.8176 2.8495 2.8495 3.5173 3.5173 6.1278 6.1278 6.5862 6.5862 6.6152 6.6152 7.3724 7.3724 k = 0.2015 0.3174 0.8228 ( 4178 PWs) bands (ev): -12.9855 -12.9855 -11.2951 -11.2951 -11.2912 -11.2912 -7.7431 -7.7431 -7.7426 -7.7426 -5.4165 -5.4165 -2.5725 -2.5725 -1.5503 -1.5503 -1.5445 -1.5445 -1.4939 -1.4939 -0.1245 -0.1245 -0.1036 -0.1036 0.0964 0.0964 2.3335 2.3335 2.3699 2.3699 2.8176 2.8176 2.8495 2.8495 3.5173 3.5173 6.1278 6.1278 6.5862 6.5862 6.6152 6.6152 7.3724 7.3724 k = 0.1970 0.3103 0.8046 ( 4175 PWs) bands (ev): -12.9869 -12.9869 -11.2889 -11.2889 -11.2849 -11.2849 -7.7452 -7.7452 -7.7447 -7.7447 -5.4260 -5.4260 -2.5668 -2.5668 -1.5689 -1.5689 -1.5627 -1.5627 -1.5195 -1.5195 -0.1122 -0.1122 -0.0910 -0.0910 0.0850 0.0850 2.3343 2.3343 2.3710 2.3710 2.8297 2.8297 2.8617 2.8617 3.5337 3.5337 6.1175 6.1175 6.5683 6.5683 6.5973 6.5973 7.3636 7.3636 k = 0.1925 0.3033 0.7863 ( 4187 PWs) bands (ev): -12.9886 -12.9886 -11.2827 -11.2827 -11.2788 -11.2788 -7.7477 -7.7477 -7.7472 -7.7472 -5.4341 -5.4341 -2.5614 -2.5614 -1.5859 -1.5859 -1.5790 -1.5790 -1.5453 -1.5453 -0.0994 -0.0994 -0.0780 -0.0780 0.0746 0.0746 2.3356 2.3356 2.3727 2.3727 2.8419 2.8419 2.8741 2.8741 3.5478 3.5478 6.1098 6.1098 6.5502 6.5502 6.5791 6.5791 7.3565 7.3565 k = 0.1880 0.2962 0.7680 ( 4214 PWs) bands (ev): -12.9907 -12.9907 -11.2768 -11.2768 -11.2728 -11.2728 -7.7504 -7.7504 -7.7499 -7.7499 -5.4406 -5.4406 -2.5562 -2.5562 -1.6018 -1.6018 -1.5935 -1.5935 -1.5706 -1.5706 -0.0858 -0.0858 -0.0644 -0.0644 0.0653 0.0653 2.3376 2.3376 2.3749 2.3749 2.8544 2.8544 2.8866 2.8866 3.5596 3.5596 6.1049 6.1049 6.5319 6.5319 6.5608 6.5608 7.3513 7.3513 k = 0.1835 0.2892 0.7497 ( 4202 PWs) bands (ev): -12.9931 -12.9931 -11.2710 -11.2710 -11.2670 -11.2670 -7.7534 -7.7534 -7.7529 -7.7529 -5.4456 -5.4456 -2.5514 -2.5514 -1.6177 -1.6177 -1.6059 -1.6059 -1.5943 -1.5943 -0.0716 -0.0716 -0.0502 -0.0502 0.0572 0.0572 2.3401 2.3401 2.3777 2.3777 2.8669 2.8669 2.8993 2.8993 3.5692 3.5692 6.1027 6.1027 6.5135 6.5135 6.5424 6.5424 7.3480 7.3480 k = 0.1791 0.2821 0.7314 ( 4202 PWs) bands (ev): -12.9958 -12.9958 -11.2654 -11.2654 -11.2615 -11.2615 -7.7568 -7.7568 -7.7562 -7.7562 -5.4490 -5.4490 -2.5469 -2.5469 -1.6370 -1.6370 -1.6164 -1.6164 -1.6129 -1.6129 -0.0567 -0.0567 -0.0354 -0.0354 0.0504 0.0504 2.3431 2.3431 2.3810 2.3810 2.8795 2.8795 2.9119 2.9119 3.5765 3.5765 6.1033 6.1033 6.4950 6.4950 6.5239 6.5239 7.3467 7.3467 k = 0.1746 0.2751 0.7131 ( 4202 PWs) bands (ev): -12.9990 -12.9990 -11.2601 -11.2601 -11.2561 -11.2561 -7.7604 -7.7604 -7.7599 -7.7599 -5.4509 -5.4509 -2.5427 -2.5427 -1.6611 -1.6611 -1.6250 -1.6250 -1.6248 -1.6248 -0.0410 -0.0410 -0.0202 -0.0202 0.0450 0.0450 2.3466 2.3466 2.3847 2.3847 2.8920 2.8920 2.9246 2.9246 3.5817 3.5817 6.1065 6.1065 6.4765 6.4765 6.5055 6.5055 7.3474 7.3474 k = 0.1701 0.2680 0.6948 ( 4193 PWs) bands (ev): -13.0024 -13.0024 -11.2550 -11.2550 -11.2510 -11.2510 -7.7643 -7.7643 -7.7638 -7.7638 -5.4512 -5.4512 -2.5388 -2.5388 -1.6874 -1.6874 -1.6328 -1.6328 -1.6312 -1.6312 -0.0245 -0.0245 -0.0050 -0.0050 0.0415 0.0415 2.3505 2.3505 2.3888 2.3888 2.9045 2.9045 2.9371 2.9371 3.5847 3.5847 6.1123 6.1123 6.4581 6.4581 6.4871 6.4871 7.3502 7.3502 k = 0.1656 0.2610 0.6766 ( 4181 PWs) bands (ev): -13.0062 -13.0062 -11.2502 -11.2502 -11.2462 -11.2462 -7.7685 -7.7685 -7.7679 -7.7679 -5.4500 -5.4500 -2.5353 -2.5353 -1.7146 -1.7146 -1.6379 -1.6379 -1.6354 -1.6354 -0.0072 -0.0072 0.0091 0.0091 0.0412 0.0412 2.3549 2.3549 2.3933 2.3933 2.9169 2.9169 2.9496 2.9496 3.5855 3.5855 6.1208 6.1208 6.4397 6.4397 6.4688 6.4688 7.3550 7.3550 k = 0.1612 0.2539 0.6583 ( 4196 PWs) bands (ev): -13.0103 -13.0103 -11.2457 -11.2457 -11.2416 -11.2416 -7.7729 -7.7729 -7.7724 -7.7724 -5.4472 -5.4472 -2.5322 -2.5322 -1.7421 -1.7421 -1.6406 -1.6406 -1.6376 -1.6376 0.0109 0.0109 0.0187 0.0187 0.0473 0.0473 2.3596 2.3596 2.3981 2.3981 2.9292 2.9292 2.9619 2.9619 3.5840 3.5840 6.1319 6.1319 6.4216 6.4216 6.4507 6.4507 7.3619 7.3619 k = 0.1567 0.2468 0.6400 ( 4208 PWs) bands (ev): -13.0148 -13.0148 -11.2414 -11.2414 -11.2373 -11.2373 -7.7776 -7.7776 -7.7770 -7.7770 -5.4430 -5.4430 -2.5294 -2.5294 -1.7699 -1.7699 -1.6411 -1.6411 -1.6377 -1.6377 0.0228 0.0228 0.0298 0.0298 0.0611 0.0611 2.3646 2.3646 2.4032 2.4032 2.9412 2.9412 2.9740 2.9740 3.5803 3.5803 6.1455 6.1455 6.4036 6.4036 6.4327 6.4327 7.3707 7.3707 k = 0.1522 0.2398 0.6217 ( 4196 PWs) bands (ev): -13.0195 -13.0195 -11.2374 -11.2374 -11.2333 -11.2333 -7.7825 -7.7825 -7.7819 -7.7819 -5.4372 -5.4372 -2.5270 -2.5270 -1.7978 -1.7978 -1.6394 -1.6394 -1.6357 -1.6357 0.0250 0.0250 0.0496 0.0496 0.0789 0.0789 2.3698 2.3698 2.4086 2.4086 2.9531 2.9531 2.9858 2.9858 3.5743 3.5743 6.1617 6.1617 6.3858 6.3858 6.4150 6.4150 7.3814 7.3814 k = 0.1477 0.2327 0.6034 ( 4202 PWs) bands (ev): -13.0246 -13.0246 -11.2337 -11.2337 -11.2296 -11.2296 -7.7876 -7.7876 -7.7871 -7.7871 -5.4301 -5.4301 -2.5249 -2.5249 -1.8257 -1.8257 -1.6357 -1.6357 -1.6317 -1.6317 0.0273 0.0273 0.0701 0.0701 0.0985 0.0985 2.3753 2.3753 2.4142 2.4142 2.9646 2.9646 2.9973 2.9973 3.5660 3.5660 6.1803 6.1803 6.3682 6.3682 6.3974 6.3974 7.3940 7.3940 k = 0.1433 0.2257 0.5851 ( 4205 PWs) bands (ev): -13.0299 -13.0299 -11.2303 -11.2303 -11.2262 -11.2262 -7.7929 -7.7929 -7.7924 -7.7924 -5.4216 -5.4216 -2.5232 -2.5232 -1.8535 -1.8535 -1.6298 -1.6298 -1.6256 -1.6256 0.0306 0.0306 0.0913 0.0913 0.1194 0.1194 2.3811 2.3811 2.4200 2.4200 2.9758 2.9758 3.0085 3.0085 3.5552 3.5552 6.2013 6.2013 6.3509 6.3509 6.3802 6.3802 7.4081 7.4081 k = 0.1388 0.2186 0.5668 ( 4187 PWs) bands (ev): -13.0355 -13.0355 -11.2271 -11.2271 -11.2230 -11.2230 -7.7984 -7.7984 -7.7978 -7.7978 -5.4118 -5.4118 -2.5218 -2.5218 -1.8812 -1.8812 -1.6220 -1.6220 -1.6176 -1.6176 0.0350 0.0350 0.1133 0.1133 0.1413 0.1413 2.3870 2.3870 2.4259 2.4259 2.9866 2.9866 3.0193 3.0193 3.5420 3.5420 6.2246 6.2246 6.3339 6.3339 6.3632 6.3632 7.4239 7.4239 k = 0.1343 0.2116 0.5486 ( 4184 PWs) bands (ev): -13.0413 -13.0413 -11.2243 -11.2243 -11.2202 -11.2202 -7.8041 -7.8041 -7.8035 -7.8035 -5.4008 -5.4008 -2.5206 -2.5206 -1.9087 -1.9087 -1.6122 -1.6122 -1.6076 -1.6076 0.0406 0.0406 0.1360 0.1360 0.1638 0.1638 2.3931 2.3931 2.4320 2.4320 2.9970 2.9970 3.0296 3.0296 3.5263 3.5263 6.2502 6.2502 6.3172 6.3172 6.3465 6.3465 7.4409 7.4409 k = 0.1298 0.2045 0.5303 ( 4178 PWs) bands (ev): -13.0473 -13.0473 -11.2218 -11.2218 -11.2176 -11.2176 -7.8098 -7.8098 -7.8092 -7.8092 -5.3886 -5.3886 -2.5198 -2.5198 -1.9359 -1.9359 -1.6006 -1.6006 -1.5957 -1.5957 0.0476 0.0476 0.1592 0.1592 0.1871 0.1871 2.3994 2.3994 2.4383 2.4383 3.0069 3.0069 3.0394 3.0394 3.5081 3.5081 6.2778 6.2778 6.3007 6.3007 6.3303 6.3303 7.4591 7.4591 k = 0.1253 0.1975 0.5120 ( 4178 PWs) bands (ev): -13.0535 -13.0535 -11.2195 -11.2195 -11.2154 -11.2154 -7.8157 -7.8157 -7.8151 -7.8151 -5.3753 -5.3753 -2.5191 -2.5191 -1.9629 -1.9629 -1.5872 -1.5872 -1.5821 -1.5821 0.0560 0.0560 0.1830 0.1830 0.2109 0.2109 2.4059 2.4059 2.4447 2.4447 3.0162 3.0162 3.0486 3.0486 3.4873 3.4873 6.2846 6.2846 6.3046 6.3046 6.3172 6.3172 7.4782 7.4782 k = 0.1209 0.1904 0.4937 ( 4178 PWs) bands (ev): -13.0599 -13.0599 -11.2175 -11.2175 -11.2134 -11.2134 -7.8217 -7.8217 -7.8210 -7.8210 -5.3611 -5.3611 -2.5187 -2.5187 -1.9896 -1.9896 -1.5720 -1.5720 -1.5667 -1.5667 0.0658 0.0658 0.2072 0.2072 0.2352 0.2352 2.4126 2.4126 2.4512 2.4512 3.0248 3.0248 3.0572 3.0572 3.4638 3.4638 6.2688 6.2688 6.2968 6.2968 6.3412 6.3412 7.4980 7.4980 k = 0.1164 0.1834 0.4754 ( 4178 PWs) bands (ev): -13.0664 -13.0664 -11.2158 -11.2158 -11.2116 -11.2116 -7.8277 -7.8277 -7.8270 -7.8270 -5.3460 -5.3460 -2.5185 -2.5185 -2.0158 -2.0158 -1.5552 -1.5552 -1.5497 -1.5497 0.0771 0.0771 0.2318 0.2318 0.2599 0.2599 2.4194 2.4194 2.4580 2.4580 3.0328 3.0328 3.0650 3.0650 3.4377 3.4377 6.2533 6.2533 6.2816 6.2816 6.3748 6.3748 7.5182 7.5182 k = 0.1119 0.1763 0.4571 ( 4178 PWs) bands (ev): -13.0730 -13.0730 -11.2143 -11.2143 -11.2102 -11.2102 -7.8338 -7.8338 -7.8331 -7.8331 -5.3301 -5.3301 -2.5184 -2.5184 -2.0417 -2.0417 -1.5369 -1.5369 -1.5312 -1.5312 0.0897 0.0897 0.2566 0.2566 0.2849 0.2849 2.4265 2.4265 2.4649 2.4649 3.0399 3.0399 3.0721 3.0721 3.4089 3.4089 6.2382 6.2382 6.2665 6.2665 6.4105 6.4105 7.5385 7.5385 k = 0.1074 0.1693 0.4388 ( 4178 PWs) bands (ev): -13.0796 -13.0796 -11.2131 -11.2131 -11.2089 -11.2089 -7.8398 -7.8398 -7.8391 -7.8391 -5.3136 -5.3136 -2.5184 -2.5184 -2.0670 -2.0670 -1.5172 -1.5172 -1.5112 -1.5112 0.1039 0.1039 0.2817 0.2817 0.3101 0.3101 2.4339 2.4339 2.4721 2.4721 3.0463 3.0463 3.0783 3.0783 3.3776 3.3776 6.2235 6.2235 6.2517 6.2517 6.4479 6.4479 7.5586 7.5586 k = 0.1030 0.1622 0.4206 ( 4184 PWs) bands (ev): -13.0863 -13.0863 -11.2121 -11.2121 -11.2079 -11.2079 -7.8459 -7.8459 -7.8452 -7.8452 -5.2965 -5.2965 -2.5185 -2.5185 -2.0919 -2.0919 -1.4962 -1.4962 -1.4900 -1.4900 0.1194 0.1194 0.3067 0.3067 0.3353 0.3353 2.4416 2.4416 2.4796 2.4796 3.0516 3.0516 3.0836 3.0836 3.3437 3.3437 6.2091 6.2091 6.2372 6.2372 6.4870 6.4870 7.5782 7.5782 k = 0.0985 0.1552 0.4023 ( 4184 PWs) bands (ev): -13.0930 -13.0930 -11.2114 -11.2114 -11.2072 -11.2072 -7.8519 -7.8519 -7.8512 -7.8512 -5.2790 -5.2790 -2.5186 -2.5186 -2.1161 -2.1161 -1.4740 -1.4740 -1.4676 -1.4676 0.1364 0.1364 0.3317 0.3317 0.3604 0.3604 2.4496 2.4496 2.4875 2.4875 3.0559 3.0559 3.0879 3.0879 3.3073 3.3073 6.1953 6.1953 6.2232 6.2232 6.5277 6.5277 7.5968 7.5968 k = 0.0940 0.1481 0.3840 ( 4178 PWs) bands (ev): -13.0997 -13.0997 -11.2108 -11.2108 -11.2066 -11.2066 -7.8579 -7.8579 -7.8571 -7.8571 -5.2612 -5.2612 -2.5187 -2.5187 -2.1398 -2.1398 -1.4508 -1.4508 -1.4442 -1.4442 0.1547 0.1547 0.3566 0.3566 0.3854 0.3854 2.4580 2.4580 2.4957 2.4957 3.0591 3.0591 3.0910 3.0910 3.2686 3.2686 6.1819 6.1819 6.2096 6.2096 6.5696 6.5696 7.6021 7.6021 k = 0.0895 0.1411 0.3657 ( 4193 PWs) bands (ev): -13.1063 -13.1063 -11.2104 -11.2104 -11.2062 -11.2062 -7.8637 -7.8637 -7.8630 -7.8630 -5.2432 -5.2432 -2.5188 -2.5188 -2.1628 -2.1628 -1.4268 -1.4268 -1.4199 -1.4199 0.1744 0.1744 0.3811 0.3811 0.4101 0.4101 2.4669 2.4669 2.5044 2.5044 3.0609 3.0609 3.0930 3.0930 3.2277 3.2277 6.1690 6.1690 6.1965 6.1965 6.6128 6.6128 7.5717 7.5718 k = 0.0851 0.1340 0.3474 ( 4184 PWs) bands (ev): -13.1128 -13.1128 -11.2102 -11.2102 -11.2060 -11.2060 -7.8695 -7.8695 -7.8688 -7.8688 -5.2251 -5.2251 -2.5188 -2.5188 -2.1851 -2.1851 -1.4021 -1.4021 -1.3950 -1.3950 0.1954 0.1954 0.4053 0.4053 0.4344 0.4344 2.4764 2.4764 2.5136 2.5136 3.0612 3.0612 3.0937 3.0937 3.1851 3.1851 6.1566 6.1566 6.1839 6.1839 6.6571 6.6571 7.5386 7.5386 k = 0.0806 0.1269 0.3291 ( 4184 PWs) bands (ev): -13.1192 -13.1192 -11.2101 -11.2101 -11.2059 -11.2059 -7.8751 -7.8751 -7.8744 -7.8744 -5.2071 -5.2071 -2.5187 -2.5187 -2.2068 -2.2068 -1.3769 -1.3769 -1.3695 -1.3695 0.2176 0.2176 0.4289 0.4289 0.4582 0.4582 2.4864 2.4864 2.5233 2.5233 3.0595 3.0595 3.0930 3.0930 3.1412 3.1412 6.1449 6.1449 6.1720 6.1720 6.7023 6.7023 7.5043 7.5044 k = 0.0761 0.1199 0.3109 ( 4190 PWs) bands (ev): -13.1255 -13.1255 -11.2102 -11.2102 -11.2060 -11.2060 -7.8806 -7.8806 -7.8798 -7.8798 -5.1893 -5.1893 -2.5185 -2.5185 -2.2277 -2.2277 -1.3514 -1.3514 -1.3437 -1.3437 0.2410 0.2410 0.4518 0.4518 0.4813 0.4813 2.4971 2.4971 2.5338 2.5338 3.0537 3.0537 3.0910 3.0910 3.0985 3.0985 6.1339 6.1339 6.1607 6.1607 6.7482 6.7482 7.4693 7.4694 k = 0.0716 0.1128 0.2926 ( 4172 PWs) bands (ev): -13.1316 -13.1316 -11.2104 -11.2104 -11.2061 -11.2061 -7.8859 -7.8859 -7.8851 -7.8851 -5.1717 -5.1717 -2.5180 -2.5180 -2.2478 -2.2478 -1.3257 -1.3257 -1.3178 -1.3178 0.2653 0.2653 0.4740 0.4740 0.5036 0.5036 2.5085 2.5085 2.5449 2.5449 3.0318 3.0318 3.0690 3.0690 3.0874 3.0874 6.1235 6.1235 6.1501 6.1501 6.7948 6.7948 7.4339 7.4339 k = 0.0672 0.1058 0.2743 ( 4172 PWs) bands (ev): -13.1375 -13.1375 -11.2107 -11.2107 -11.2064 -11.2064 -7.8910 -7.8910 -7.8902 -7.8902 -5.1546 -5.1546 -2.5174 -2.5174 -2.2671 -2.2671 -1.3001 -1.3001 -1.2919 -1.2919 0.2906 0.2906 0.4952 0.4952 0.5250 0.5250 2.5206 2.5206 2.5568 2.5568 2.9892 2.9892 3.0577 3.0577 3.0824 3.0824 6.1139 6.1139 6.1403 6.1403 6.8417 6.8417 7.3983 7.3983 k = 0.0627 0.0987 0.2560 ( 4160 PWs) bands (ev): -13.1431 -13.1431 -11.2110 -11.2110 -11.2067 -11.2067 -7.8959 -7.8959 -7.8950 -7.8950 -5.1380 -5.1380 -2.5166 -2.5166 -2.2856 -2.2856 -1.2748 -1.2748 -1.2663 -1.2663 0.3166 0.3166 0.5155 0.5155 0.5455 0.5455 2.5335 2.5335 2.5696 2.5696 2.9413 2.9413 3.0496 3.0496 3.0757 3.0757 6.1051 6.1051 6.1313 6.1313 6.8890 6.8890 7.3629 7.3629 k = 0.0582 0.0917 0.2377 ( 4157 PWs) bands (ev): -13.1485 -13.1485 -11.2114 -11.2114 -11.2072 -11.2072 -7.9005 -7.9005 -7.8997 -7.8997 -5.1220 -5.1220 -2.5155 -2.5155 -2.3033 -2.3033 -1.2499 -1.2499 -1.2412 -1.2412 0.3431 0.3431 0.5347 0.5347 0.5649 0.5649 2.5472 2.5472 2.5832 2.5832 2.8923 2.8923 3.0409 3.0409 3.0675 3.0675 6.0972 6.0972 6.1231 6.1231 6.9363 6.9363 7.3280 7.3280 k = 0.0537 0.0846 0.2194 ( 4133 PWs) bands (ev): -13.1535 -13.1535 -11.2119 -11.2119 -11.2076 -11.2076 -7.9048 -7.9048 -7.9040 -7.9040 -5.1068 -5.1068 -2.5142 -2.5142 -2.3201 -2.3201 -1.2258 -1.2258 -1.2168 -1.2168 0.3700 0.3700 0.5527 0.5527 0.5831 0.5831 2.5617 2.5617 2.5977 2.5977 2.8433 2.8433 3.0309 3.0309 3.0577 3.0577 6.0901 6.0901 6.1158 6.1158 6.9835 6.9835 7.2939 7.2939 k = 0.0492 0.0776 0.2011 ( 4133 PWs) bands (ev): -13.1583 -13.1583 -11.2124 -11.2124 -11.2081 -11.2081 -7.9089 -7.9089 -7.9081 -7.9081 -5.0924 -5.0924 -2.5125 -2.5125 -2.3361 -2.3361 -1.2025 -1.2025 -1.1933 -1.1933 0.3968 0.3968 0.5695 0.5695 0.6001 0.6001 2.5769 2.5769 2.6132 2.6132 2.7951 2.7951 3.0195 3.0195 3.0463 3.0463 6.0839 6.0839 6.1094 6.1094 7.0305 7.0305 7.2609 7.2609 k = 0.0448 0.0705 0.1829 ( 4127 PWs) bands (ev): -13.1627 -13.1627 -11.2129 -11.2129 -11.2086 -11.2086 -7.9127 -7.9127 -7.9119 -7.9119 -5.0789 -5.0789 -2.5106 -2.5106 -2.3512 -2.3512 -1.1804 -1.1804 -1.1709 -1.1709 0.4235 0.4235 0.5850 0.5850 0.6157 0.6157 2.5924 2.5924 2.6296 2.6296 2.7487 2.7487 3.0066 3.0066 3.0333 3.0333 6.0785 6.0785 6.1039 6.1039 7.0769 7.0769 7.2294 7.2294 k = 0.0403 0.0635 0.1646 ( 4118 PWs) bands (ev): -13.1668 -13.1668 -11.2134 -11.2134 -11.2091 -11.2091 -7.9162 -7.9162 -7.9153 -7.9153 -5.0665 -5.0665 -2.5083 -2.5083 -2.3655 -2.3655 -1.1597 -1.1597 -1.1499 -1.1499 0.4495 0.4495 0.5991 0.5991 0.6300 0.6300 2.6073 2.6073 2.6469 2.6469 2.7057 2.7057 2.9922 2.9922 3.0189 3.0189 6.0740 6.0740 6.0992 6.0992 7.1226 7.1226 7.1999 7.1999 k = 0.0358 0.0564 0.1463 ( 4118 PWs) bands (ev): -13.1705 -13.1705 -11.2139 -11.2139 -11.2096 -11.2096 -7.9193 -7.9193 -7.9185 -7.9185 -5.0551 -5.0551 -2.5057 -2.5057 -2.3788 -2.3788 -1.1404 -1.1404 -1.1305 -1.1305 0.4745 0.4745 0.6117 0.6117 0.6430 0.6430 2.6161 2.6161 2.6652 2.6652 2.6718 2.6718 2.9765 2.9765 3.0030 3.0030 6.0703 6.0703 6.0954 6.0954 7.1630 7.1630 7.1770 7.1770 k = 0.0313 0.0494 0.1280 ( 4124 PWs) bands (ev): -13.1738 -13.1738 -11.2144 -11.2144 -11.2100 -11.2100 -7.9222 -7.9222 -7.9213 -7.9213 -5.0449 -5.0449 -2.5027 -2.5027 -2.3913 -2.3913 -1.1230 -1.1230 -1.1128 -1.1128 0.4981 0.4981 0.6229 0.6229 0.6544 0.6544 2.6015 2.6015 2.6653 2.6653 2.6843 2.6843 2.9595 2.9595 2.9859 2.9859 6.0673 6.0673 6.0923 6.0923 7.1455 7.1455 7.1568 7.1568 k = 0.0269 0.0423 0.1097 ( 4121 PWs) bands (ev): -13.1767 -13.1767 -11.2148 -11.2148 -11.2105 -11.2105 -7.9246 -7.9246 -7.9237 -7.9237 -5.0360 -5.0360 -2.4994 -2.4994 -2.4029 -2.4029 -1.1074 -1.1074 -1.0970 -1.0970 0.5198 0.5198 0.6327 0.6327 0.6644 0.6644 2.5711 2.5711 2.6791 2.6791 2.7041 2.7041 2.9413 2.9413 2.9676 2.9676 6.0649 6.0649 6.0899 6.0899 7.1232 7.1232 7.1347 7.1347 k = 0.0224 0.0353 0.0914 ( 4121 PWs) bands (ev): -13.1792 -13.1792 -11.2152 -11.2152 -11.2108 -11.2108 -7.9267 -7.9267 -7.9258 -7.9258 -5.0283 -5.0283 -2.4958 -2.4958 -2.4135 -2.4135 -1.0939 -1.0939 -1.0834 -1.0834 0.5392 0.5392 0.6409 0.6409 0.6730 0.6730 2.5407 2.5407 2.6976 2.6976 2.7246 2.7246 2.9221 2.9221 2.9482 2.9482 6.0632 6.0632 6.0881 6.0881 7.1036 7.1036 7.1154 7.1154 k = 0.0179 0.0282 0.0731 ( 4124 PWs) bands (ev): -13.1812 -13.1812 -11.2155 -11.2155 -11.2112 -11.2112 -7.9284 -7.9284 -7.9276 -7.9276 -5.0220 -5.0220 -2.4920 -2.4920 -2.4230 -2.4230 -1.0827 -1.0827 -1.0720 -1.0720 0.5558 0.5558 0.6477 0.6477 0.6800 0.6800 2.5141 2.5141 2.7177 2.7177 2.7456 2.7456 2.9022 2.9022 2.9281 2.9281 6.0619 6.0619 6.0868 6.0868 7.0871 7.0871 7.0993 7.0993 k = 0.0134 0.0212 0.0549 ( 4154 PWs) bands (ev): -13.1828 -13.1828 -11.2157 -11.2157 -11.2114 -11.2114 -7.9298 -7.9298 -7.9289 -7.9289 -5.0170 -5.0170 -2.4881 -2.4881 -2.4314 -2.4314 -1.0738 -1.0738 -1.0630 -1.0630 0.5693 0.5693 0.6529 0.6529 0.6855 0.6855 2.4925 2.4925 2.7384 2.7384 2.7669 2.7669 2.8819 2.8819 2.9075 2.9075 6.0610 6.0610 6.0859 6.0859 7.0741 7.0741 7.0865 7.0865 k = 0.0090 0.0141 0.0366 ( 4139 PWs) bands (ev): -13.1839 -13.1839 -11.2159 -11.2159 -11.2116 -11.2116 -7.9308 -7.9308 -7.9299 -7.9299 -5.0134 -5.0134 -2.4844 -2.4844 -2.4383 -2.4383 -1.0674 -1.0674 -1.0566 -1.0566 0.5791 0.5791 0.6567 0.6567 0.6895 0.6895 2.4766 2.4766 2.7587 2.7587 2.7878 2.7878 2.8619 2.8619 2.8870 2.8870 6.0605 6.0605 6.0853 6.0853 7.0646 7.0646 7.0772 7.0772 k = 0.0045 0.0071 0.0183 ( 4133 PWs) bands (ev): -13.1846 -13.1846 -11.2160 -11.2160 -11.2117 -11.2117 -7.9314 -7.9314 -7.9305 -7.9305 -5.0112 -5.0112 -2.4816 -2.4816 -2.4430 -2.4430 -1.0635 -1.0635 -1.0526 -1.0526 0.5851 0.5851 0.6589 0.6589 0.6919 0.6919 2.4669 2.4669 2.7767 2.7767 2.8070 2.8070 2.8441 2.8441 2.8681 2.8681 6.0601 6.0601 6.0850 6.0850 7.0588 7.0588 7.0716 7.0716 k = 0.0000 0.0000 0.0000 ( 4127 PWs) bands (ev): -13.1849 -13.1849 -11.2161 -11.2161 -11.2117 -11.2117 -7.9316 -7.9316 -7.9307 -7.9307 -5.0105 -5.0105 -2.4804 -2.4804 -2.4448 -2.4448 -1.0622 -1.0622 -1.0513 -1.0513 0.5872 0.5872 0.6597 0.6597 0.6927 0.6927 2.4636 2.4636 2.7856 2.7856 2.8171 2.8171 2.8353 2.8353 2.8581 2.8581 6.0600 6.0600 6.0849 6.0849 7.0569 7.0569 7.0697 7.0697 k = 0.0000 0.0000 0.0000 ( 4127 PWs) bands (ev): -13.1849 -13.1849 -11.2161 -11.2161 -11.2117 -11.2117 -7.9316 -7.9316 -7.9307 -7.9307 -5.0105 -5.0105 -2.4804 -2.4804 -2.4448 -2.4448 -1.0622 -1.0622 -1.0513 -1.0513 0.5872 0.5872 0.6597 0.6597 0.6927 0.6927 2.4636 2.4636 2.7856 2.7856 2.8171 2.8171 2.8353 2.8353 2.8581 2.8581 6.0600 6.0600 6.0849 6.0849 7.0569 7.0569 7.0697 7.0697 k = 0.0167-0.0106 0.0000 ( 4135 PWs) bands (ev): -13.1845 -13.1845 -11.2166 -11.2166 -11.2122 -11.2122 -7.9315 -7.9315 -7.9301 -7.9301 -5.0099 -5.0099 -2.4811 -2.4811 -2.4430 -2.4430 -1.0619 -1.0619 -1.0510 -1.0510 0.5867 0.5867 0.6580 0.6580 0.6910 0.6910 2.4640 2.4640 2.7832 2.7832 2.8087 2.8087 2.8433 2.8433 2.8600 2.8600 6.0585 6.0585 6.0836 6.0836 7.0565 7.0565 7.0694 7.0694 k = 0.0333-0.0212 0.0000 ( 4127 PWs) bands (ev): -13.1833 -13.1833 -11.2184 -11.2184 -11.2135 -11.2135 -7.9319 -7.9319 -7.9277 -7.9277 -5.0081 -5.0081 -2.4831 -2.4831 -2.4377 -2.4377 -1.0610 -1.0610 -1.0500 -1.0500 0.5850 0.5850 0.6527 0.6527 0.6863 0.6863 2.4651 2.4651 2.7768 2.7768 2.7947 2.7947 2.8558 2.8558 2.8655 2.8655 6.0528 6.0528 6.0810 6.0810 7.0543 7.0543 7.0696 7.0696 k = 0.0500-0.0317 0.0000 ( 4129 PWs) bands (ev): -13.1814 -13.1814 -11.2218 -11.2218 -11.2151 -11.2151 -7.9328 -7.9328 -7.9237 -7.9237 -5.0051 -5.0051 -2.4863 -2.4863 -2.4287 -2.4287 -1.0596 -1.0596 -1.0482 -1.0482 0.5817 0.5817 0.6438 0.6438 0.6794 0.6794 2.4668 2.4668 2.7670 2.7670 2.7804 2.7804 2.8666 2.8666 2.8748 2.8748 6.0413 6.0413 6.0795 6.0795 7.0488 7.0488 7.0718 7.0718 k = 0.0667-0.0423 0.0000 ( 4133 PWs) bands (ev): -13.1788 -13.1788 -11.2269 -11.2269 -11.2168 -11.2168 -7.9341 -7.9341 -7.9181 -7.9181 -5.0009 -5.0009 -2.4907 -2.4907 -2.4162 -2.4162 -1.0579 -1.0579 -1.0455 -1.0455 0.5757 0.5757 0.6313 0.6313 0.6715 0.6715 2.4688 2.4688 2.7531 2.7531 2.7679 2.7679 2.8749 2.8749 2.8868 2.8868 6.0246 6.0246 6.0797 6.0797 7.0400 7.0400 7.0760 7.0760 k = 0.0833-0.0529 0.0000 ( 4137 PWs) bands (ev): -13.1754 -13.1754 -11.2336 -11.2336 -11.2189 -11.2189 -7.9357 -7.9357 -7.9109 -7.9109 -4.9957 -4.9957 -2.4963 -2.4963 -2.4002 -2.4002 -1.0560 -1.0560 -1.0418 -1.0418 0.5653 0.5653 0.6159 0.6159 0.6641 0.6641 2.4709 2.4709 2.7354 2.7354 2.7578 2.7578 2.8825 2.8825 2.8989 2.8989 6.0046 6.0046 6.0814 6.0814 7.0285 7.0285 7.0819 7.0819 k = 0.1000-0.0635 0.0000 ( 4145 PWs) bands (ev): -13.1714 -13.1714 -11.2418 -11.2418 -11.2212 -11.2212 -7.9376 -7.9376 -7.9023 -7.9023 -4.9896 -4.9896 -2.5029 -2.5029 -2.3807 -2.3807 -1.0540 -1.0540 -1.0372 -1.0372 0.5483 0.5483 0.5994 0.5994 0.6582 0.6582 2.4728 2.4728 2.7153 2.7153 2.7490 2.7490 2.8897 2.8897 2.9101 2.9101 5.9831 5.9831 6.0842 6.0842 7.0147 7.0147 7.0892 7.0892 k = 0.1167-0.0741 0.0000 ( 4149 PWs) bands (ev): -13.1667 -13.1667 -11.2514 -11.2514 -11.2238 -11.2238 -7.9398 -7.9398 -7.8924 -7.8924 -4.9827 -4.9827 -2.5105 -2.5105 -2.3578 -2.3578 -1.0518 -1.0518 -1.0317 -1.0317 0.5237 0.5237 0.5826 0.5826 0.6543 0.6543 2.4742 2.4742 2.6936 2.6936 2.7411 2.7411 2.8966 2.8966 2.9198 2.9198 5.9617 5.9617 6.0882 6.0882 6.9993 6.9993 7.0975 7.0975 k = 0.1333-0.0846 0.0000 ( 4149 PWs) bands (ev): -13.1613 -13.1613 -11.2621 -11.2621 -11.2268 -11.2268 -7.9423 -7.9423 -7.8811 -7.8811 -4.9750 -4.9750 -2.5189 -2.5189 -2.3314 -2.3314 -1.0495 -1.0495 -1.0254 -1.0254 0.4923 0.4923 0.5655 0.5655 0.6524 0.6524 2.4750 2.4750 2.6705 2.6705 2.7338 2.7338 2.9031 2.9031 2.9277 2.9277 5.9417 5.9417 6.0934 6.0934 6.9825 6.9825 7.1069 7.1069 k = 0.1500-0.0952 0.0000 ( 4147 PWs) bands (ev): -13.1554 -13.1554 -11.2740 -11.2740 -11.2299 -11.2299 -7.9450 -7.9450 -7.8687 -7.8687 -4.9668 -4.9668 -2.5281 -2.5281 -2.3017 -2.3017 -1.0470 -1.0470 -1.0184 -1.0184 0.4554 0.4554 0.5476 0.5476 0.6521 0.6521 2.4749 2.4749 2.6462 2.6462 2.7269 2.7269 2.9086 2.9086 2.9340 2.9340 5.9241 5.9241 6.1001 6.1001 6.9647 6.9647 7.1169 7.1169 k = 0.1667-0.1058 0.0000 ( 4151 PWs) bands (ev): -13.1489 -13.1489 -11.2869 -11.2869 -11.2334 -11.2334 -7.9479 -7.9479 -7.8552 -7.8552 -4.9582 -4.9582 -2.5378 -2.5378 -2.2686 -2.2686 -1.0443 -1.0443 -1.0109 -1.0109 0.4139 0.4139 0.5288 0.5288 0.6531 0.6531 2.4741 2.4741 2.6211 2.6211 2.7201 2.7201 2.9123 2.9123 2.9393 2.9393 5.9098 5.9098 6.1085 6.1085 6.9464 6.9464 7.1275 7.1275 k = 0.1833-0.1164 0.0000 ( 4151 PWs) bands (ev): -13.1419 -13.1419 -11.3007 -11.3007 -11.2370 -11.2370 -7.9510 -7.9510 -7.8409 -7.8409 -4.9493 -4.9493 -2.5480 -2.5480 -2.2324 -2.2324 -1.0414 -1.0414 -1.0029 -1.0029 0.3684 0.3684 0.5095 0.5095 0.6551 0.6551 2.4724 2.4724 2.5954 2.5954 2.7130 2.7130 2.9131 2.9131 2.9446 2.9446 5.8992 5.8992 6.1189 6.1189 6.9277 6.9277 7.1382 7.1382 k = 0.2000-0.1269 0.0000 ( 4155 PWs) bands (ev): -13.1345 -13.1345 -11.3152 -11.3152 -11.2407 -11.2407 -7.9542 -7.9542 -7.8257 -7.8257 -4.9403 -4.9403 -2.5585 -2.5585 -2.1930 -2.1930 -1.0383 -1.0383 -0.9946 -0.9946 0.3195 0.3195 0.4898 0.4898 0.6577 0.6577 2.4699 2.4699 2.5694 2.5694 2.7054 2.7054 2.9101 2.9101 2.9509 2.9509 5.8922 5.8922 6.1319 6.1319 6.9089 6.9089 7.1489 7.1489 k = 0.2167-0.1375 0.0000 ( 4155 PWs) bands (ev): -13.1267 -13.1267 -11.3302 -11.3302 -11.2446 -11.2446 -7.9575 -7.9575 -7.8100 -7.8100 -4.9313 -4.9313 -2.5691 -2.5691 -2.1505 -2.1505 -1.0350 -1.0350 -0.9861 -0.9861 0.2675 0.2675 0.4701 0.4701 0.6607 0.6607 2.4664 2.4664 2.5438 2.5438 2.6970 2.6970 2.9032 2.9032 2.9581 2.9581 5.8889 5.8889 6.1479 6.1479 6.8904 6.8904 7.1591 7.1591 k = 0.2333-0.1481 0.0000 ( 4153 PWs) bands (ev): -13.1187 -13.1187 -11.3457 -11.3457 -11.2485 -11.2485 -7.9608 -7.9608 -7.7937 -7.7937 -4.9225 -4.9225 -2.5798 -2.5798 -2.1052 -2.1052 -1.0315 -1.0315 -0.9773 -0.9773 0.2126 0.2126 0.4507 0.4507 0.6639 0.6639 2.4614 2.4614 2.5193 2.5193 2.6876 2.6876 2.8930 2.8930 2.9661 2.9661 5.8888 5.8888 6.1673 6.1673 6.8724 6.8724 7.1684 7.1684 k = 0.2500-0.1587 0.0000 ( 4155 PWs) bands (ev): -13.1104 -13.1104 -11.3614 -11.3614 -11.2524 -11.2524 -7.9642 -7.9642 -7.7772 -7.7772 -4.9140 -4.9140 -2.5904 -2.5904 -2.0570 -2.0570 -1.0279 -1.0279 -0.9685 -0.9685 0.1551 0.1551 0.4317 0.4317 0.6673 0.6673 2.4536 2.4536 2.4977 2.4977 2.6771 2.6771 2.8800 2.8800 2.9744 2.9744 5.8912 5.8912 6.1903 6.1903 6.8550 6.8550 7.1765 7.1765 k = 0.2667-0.1693 0.0000 ( 4163 PWs) bands (ev): -13.1020 -13.1020 -11.3773 -11.3773 -11.2563 -11.2563 -7.9675 -7.9675 -7.7606 -7.7606 -4.9059 -4.9059 -2.6008 -2.6008 -2.0062 -2.0062 -1.0241 -1.0241 -0.9597 -0.9597 0.0953 0.0953 0.4135 0.4135 0.6707 0.6707 2.4403 2.4403 2.4819 2.4819 2.6656 2.6656 2.8648 2.8648 2.9830 2.9830 5.8955 5.8955 6.2173 6.2173 6.8386 6.8386 7.1829 7.1829 k = 0.2833-0.1798 0.0000 ( 4165 PWs) bands (ev): -13.0936 -13.0936 -11.3930 -11.3930 -11.2602 -11.2602 -7.9708 -7.9708 -7.7441 -7.7441 -4.8983 -4.8983 -2.6109 -2.6109 -1.9529 -1.9529 -1.0202 -1.0202 -0.9509 -0.9509 0.0335 0.0335 0.3960 0.3960 0.6740 0.6740 2.4214 2.4214 2.4724 2.4724 2.6531 2.6531 2.8480 2.8480 2.9916 2.9916 5.9012 5.9012 6.2482 6.2482 6.8234 6.8234 7.1875 7.1875 k = 0.3000-0.1904 0.0000 ( 4176 PWs) bands (ev): -13.0852 -13.0852 -11.4085 -11.4085 -11.2640 -11.2640 -7.9739 -7.9739 -7.7278 -7.7278 -4.8913 -4.8913 -2.6206 -2.6206 -1.8974 -1.8974 -1.0163 -1.0163 -0.9423 -0.9423 -0.0302 -0.0302 0.3796 0.3796 0.6771 0.6771 2.3999 2.3999 2.4665 2.4665 2.6401 2.6401 2.8300 2.8300 3.0000 3.0000 5.9076 5.9076 6.2825 6.2825 6.8099 6.8099 7.1899 7.1899 k = 0.3167-0.2010 0.0000 ( 4184 PWs) bands (ev): -13.0770 -13.0770 -11.4236 -11.4236 -11.2676 -11.2676 -7.9770 -7.9770 -7.7120 -7.7120 -4.8849 -4.8849 -2.6297 -2.6297 -1.8398 -1.8398 -1.0123 -1.0123 -0.9339 -0.9339 -0.0954 -0.0954 0.3642 0.3642 0.6800 0.6800 2.3781 2.3781 2.4620 2.4620 2.6268 2.6268 2.8113 2.8113 3.0082 3.0082 5.9144 5.9144 6.3197 6.3197 6.7983 6.7983 7.1898 7.1898 k = 0.3333-0.2116 0.0000 ( 4186 PWs) bands (ev): -13.0690 -13.0690 -11.4381 -11.4381 -11.2710 -11.2710 -7.9799 -7.9799 -7.6967 -7.6967 -4.8792 -4.8792 -2.6382 -2.6382 -1.7806 -1.7806 -1.0084 -1.0084 -0.9258 -0.9258 -0.1618 -0.1618 0.3500 0.3500 0.6826 0.6826 2.3570 2.3570 2.4580 2.4580 2.6140 2.6140 2.7923 2.7923 3.0159 3.0159 5.9212 5.9212 6.3586 6.3586 6.7894 6.7894 7.1871 7.1871 k = 0.3500-0.2222 0.0000 ( 4182 PWs) bands (ev): -13.0614 -13.0614 -11.4519 -11.4519 -11.2742 -11.2742 -7.9826 -7.9826 -7.6823 -7.6823 -4.8741 -4.8741 -2.6461 -2.6461 -1.7199 -1.7199 -1.0046 -1.0046 -0.9181 -0.9181 -0.2290 -0.2290 0.3371 0.3371 0.6848 0.6848 2.3371 2.3371 2.4539 2.4539 2.6021 2.6021 2.7733 2.7733 3.0232 3.0232 5.9279 5.9279 6.3980 6.3980 6.7840 6.7840 7.1815 7.1815 k = 0.3667-0.2327 0.0000 ( 4174 PWs) bands (ev): -13.0543 -13.0543 -11.4647 -11.4647 -11.2772 -11.2772 -7.9851 -7.9851 -7.6689 -7.6689 -4.8697 -4.8697 -2.6533 -2.6533 -1.6584 -1.6584 -1.0009 -1.0009 -0.9108 -0.9108 -0.2965 -0.2965 0.3253 0.3253 0.6867 0.6867 2.3187 2.3187 2.4493 2.4493 2.5921 2.5921 2.7546 2.7546 3.0298 3.0298 5.9342 5.9342 6.4358 6.4358 6.7832 6.7832 7.1730 7.1730 k = 0.3833-0.2433 0.0000 ( 4172 PWs) bands (ev): -13.0477 -13.0477 -11.4764 -11.4764 -11.2799 -11.2799 -7.9874 -7.9874 -7.6566 -7.6566 -4.8659 -4.8659 -2.6596 -2.6596 -1.5966 -1.5966 -0.9975 -0.9975 -0.9040 -0.9040 -0.3637 -0.3637 0.3149 0.3149 0.6883 0.6883 2.3022 2.3022 2.4442 2.4442 2.5843 2.5843 2.7364 2.7364 3.0359 3.0359 5.9402 5.9402 6.4702 6.4702 6.7884 6.7884 7.1614 7.1614 k = 0.4000-0.2539 0.0000 ( 4174 PWs) bands (ev): -13.0417 -13.0417 -11.4869 -11.4869 -11.2823 -11.2823 -7.9894 -7.9894 -7.6455 -7.6455 -4.8628 -4.8628 -2.6652 -2.6652 -1.5353 -1.5353 -0.9943 -0.9943 -0.8979 -0.8979 -0.4297 -0.4297 0.3058 0.3058 0.6896 0.6896 2.2877 2.2877 2.4384 2.4384 2.5793 2.5793 2.7190 2.7190 3.0412 3.0412 5.9456 5.9456 6.4991 6.4991 6.8008 6.8008 7.1465 7.1465 k = 0.4167-0.2645 0.0000 ( 4174 PWs) bands (ev): -13.0365 -13.0365 -11.4960 -11.4960 -11.2843 -11.2843 -7.9911 -7.9911 -7.6360 -7.6360 -4.8602 -4.8602 -2.6700 -2.6700 -1.4756 -1.4756 -0.9915 -0.9915 -0.8925 -0.8925 -0.4936 -0.4936 0.2980 0.2980 0.6905 0.6905 2.2752 2.2752 2.4323 2.4323 2.5770 2.5770 2.7025 2.7025 3.0457 3.0457 5.9504 5.9504 6.5213 6.5213 6.8209 6.8209 7.1283 7.1283 k = 0.4333-0.2751 0.0000 ( 4172 PWs) bands (ev): -13.0321 -13.0321 -11.5037 -11.5037 -11.2860 -11.2860 -7.9926 -7.9926 -7.6279 -7.6279 -4.8582 -4.8582 -2.6739 -2.6739 -1.4192 -1.4192 -0.9890 -0.9890 -0.8878 -0.8878 -0.5536 -0.5536 0.2916 0.2916 0.6912 0.6912 2.2649 2.2649 2.4263 2.4263 2.5772 2.5772 2.6872 2.6872 3.0495 3.0495 5.9546 5.9546 6.5367 6.5367 6.8480 6.8480 7.1067 7.1067 k = 0.4500-0.2856 0.0000 ( 4178 PWs) bands (ev): -13.0286 -13.0286 -11.5097 -11.5097 -11.2874 -11.2874 -7.9937 -7.9937 -7.6216 -7.6216 -4.8567 -4.8567 -2.6770 -2.6770 -1.3686 -1.3686 -0.9868 -0.9868 -0.8839 -0.8839 -0.6073 -0.6073 0.2866 0.2866 0.6917 0.6917 2.2569 2.2569 2.4210 2.4210 2.5792 2.5792 2.6737 2.6737 3.0525 3.0525 5.9579 5.9579 6.5466 6.5466 6.8802 6.8802 7.0817 7.0817 k = 0.4667-0.2962 0.0000 ( 4174 PWs) bands (ev): -13.0261 -13.0261 -11.5141 -11.5141 -11.2884 -11.2884 -7.9945 -7.9945 -7.6170 -7.6170 -4.8556 -4.8556 -2.6792 -2.6792 -1.3271 -1.3271 -0.9852 -0.9852 -0.8810 -0.8810 -0.6512 -0.6512 0.2830 0.2830 0.6921 0.6921 2.2511 2.2511 2.4168 2.4168 2.5823 2.5823 2.6626 2.6626 3.0546 3.0546 5.9603 5.9603 6.5523 6.5523 6.9152 6.9152 7.0536 7.0536 k = 0.4833-0.3068 0.0000 ( 4176 PWs) bands (ev): -13.0246 -13.0246 -11.5168 -11.5168 -11.2890 -11.2890 -7.9950 -7.9950 -7.6142 -7.6142 -4.8550 -4.8550 -2.6805 -2.6805 -1.2993 -1.2993 -0.9841 -0.9841 -0.8791 -0.8791 -0.6807 -0.6807 0.2809 0.2809 0.6922 0.6922 2.2476 2.2476 2.4141 2.4141 2.5852 2.5852 2.6550 2.6550 3.0559 3.0559 5.9618 5.9618 6.5552 6.5552 6.9508 6.9508 7.0228 7.0228 k = 0.5000-0.3174 0.0000 ( 4174 PWs) bands (ev): -13.0241 -13.0241 -11.5177 -11.5177 -11.2891 -11.2891 -7.9952 -7.9952 -7.6133 -7.6133 -4.8548 -4.8548 -2.6809 -2.6809 -1.2894 -1.2894 -0.9837 -0.9837 -0.8784 -0.8784 -0.6912 -0.6912 0.2802 0.2802 0.6923 0.6923 2.2465 2.2465 2.4132 2.4132 2.5864 2.5864 2.6522 2.6522 3.0563 3.0563 5.9623 5.9623 6.5561 6.5561 6.9784 6.9784 6.9970 6.9970 k = 0.5000-0.3174 0.0000 ( 4174 PWs) bands (ev): -13.0241 -13.0241 -11.5177 -11.5177 -11.2891 -11.2891 -7.9952 -7.9952 -7.6133 -7.6133 -4.8548 -4.8548 -2.6809 -2.6809 -1.2894 -1.2894 -0.9837 -0.9837 -0.8784 -0.8784 -0.6912 -0.6912 0.2802 0.2802 0.6923 0.6923 2.2465 2.2465 2.4132 2.4132 2.5864 2.5864 2.6522 2.6522 3.0563 3.0563 5.9623 5.9623 6.5561 6.5561 6.9784 6.9784 6.9970 6.9970 k = 0.5083-0.3043-0.0118 ( 4169 PWs) bands (ev): -13.0239 -13.0239 -11.5174 -11.5174 -11.2899 -11.2899 -7.9943 -7.9943 -7.6140 -7.6140 -4.8545 -4.8545 -2.6813 -2.6813 -1.2880 -1.2880 -0.9838 -0.9838 -0.8789 -0.8789 -0.6895 -0.6895 0.2788 0.2788 0.6907 0.6907 2.2462 2.2462 2.4133 2.4133 2.5862 2.5862 2.6514 2.6514 3.0558 3.0558 5.9634 5.9634 6.5602 6.5602 6.9582 6.9582 7.0160 7.0160 k = 0.5166-0.2912-0.0237 ( 4167 PWs) bands (ev): -13.0234 -13.0234 -11.5165 -11.5165 -11.2920 -11.2920 -7.9915 -7.9915 -7.6163 -7.6163 -4.8535 -4.8535 -2.6824 -2.6824 -1.2840 -1.2840 -0.9840 -0.9840 -0.8803 -0.8803 -0.6843 -0.6843 0.2745 0.2745 0.6859 0.6859 2.2456 2.2456 2.4137 2.4137 2.5854 2.5854 2.6492 2.6492 3.0541 3.0541 5.9668 5.9668 6.5724 6.5724 6.9298 6.9298 7.0406 7.0406 k = 0.5249-0.2782-0.0355 ( 4167 PWs) bands (ev): -13.0226 -13.0226 -11.5149 -11.5149 -11.2954 -11.2954 -7.9869 -7.9869 -7.6201 -7.6201 -4.8518 -4.8518 -2.6842 -2.6842 -1.2773 -1.2773 -0.9843 -0.9843 -0.8825 -0.8825 -0.6757 -0.6757 0.2673 0.2673 0.6782 0.6782 2.2446 2.2446 2.4140 2.4140 2.5832 2.5832 2.6469 2.6469 3.0511 3.0511 5.9725 5.9725 6.5922 6.5922 6.9000 6.9000 7.0644 7.0644 k = 0.5332-0.2651-0.0474 ( 4162 PWs) bands (ev): -13.0215 -13.0215 -11.5128 -11.5128 -11.3002 -11.3002 -7.9806 -7.9806 -7.6253 -7.6253 -4.8496 -4.8496 -2.6867 -2.6867 -1.2681 -1.2681 -0.9847 -0.9847 -0.8856 -0.8856 -0.6639 -0.6639 0.2567 0.2567 0.6680 0.6680 2.2433 2.2433 2.4142 2.4142 2.5785 2.5785 2.6460 2.6460 3.0468 3.0468 5.9806 5.9806 6.6189 6.6189 6.8694 6.8694 7.0869 7.0869 k = 0.5415-0.2520-0.0592 ( 4160 PWs) bands (ev): -13.0202 -13.0202 -11.5102 -11.5102 -11.3061 -11.3061 -7.9727 -7.9727 -7.6319 -7.6319 -4.8469 -4.8469 -2.6897 -2.6897 -1.2565 -1.2565 -0.9852 -0.9852 -0.8894 -0.8894 -0.6490 -0.6490 0.2425 0.2425 0.6559 0.6559 2.2420 2.2420 2.4138 2.4138 2.5705 2.5705 2.6479 2.6479 3.0411 3.0411 5.9911 5.9911 6.6513 6.6513 6.8388 6.8388 7.1079 7.1079 k = 0.5498-0.2390-0.0710 ( 4168 PWs) bands (ev): -13.0186 -13.0186 -11.5069 -11.5069 -11.3132 -11.3132 -7.9632 -7.9632 -7.6398 -7.6398 -4.8436 -4.8436 -2.6932 -2.6932 -1.2427 -1.2427 -0.9856 -0.9856 -0.8938 -0.8938 -0.6311 -0.6311 0.2243 0.2243 0.6424 0.6424 2.2408 2.2408 2.4124 2.4124 2.5599 2.5599 2.6530 2.6530 3.0337 3.0337 6.0041 6.0041 6.6860 6.6860 6.8107 6.8107 7.1275 7.1275 k = 0.5581-0.2259-0.0829 ( 4171 PWs) bands (ev): -13.0168 -13.0168 -11.5031 -11.5031 -11.3213 -11.3213 -7.9524 -7.9524 -7.6489 -7.6489 -4.8399 -4.8399 -2.6970 -2.6970 -1.2269 -1.2269 -0.9861 -0.9861 -0.8989 -0.8989 -0.6104 -0.6104 0.2018 0.2018 0.6282 0.6282 2.2398 2.2398 2.4094 2.4094 2.5480 2.5480 2.6607 2.6607 3.0247 3.0247 6.0197 6.0197 6.7111 6.7111 6.7964 6.7964 7.1457 7.1457 k = 0.5663-0.2129-0.0947 ( 4171 PWs) bands (ev): -13.0148 -13.0148 -11.4987 -11.4987 -11.3302 -11.3302 -7.9403 -7.9403 -7.6591 -7.6591 -4.8359 -4.8359 -2.7011 -2.7011 -1.2095 -1.2095 -0.9865 -0.9865 -0.9045 -0.9045 -0.5871 -0.5871 0.1748 0.1748 0.6140 0.6140 2.2392 2.2392 2.4042 2.4042 2.5363 2.5363 2.6708 2.6708 3.0140 3.0140 6.0378 6.0378 6.7033 6.7033 6.8184 6.8184 7.1624 7.1624 k = 0.5746-0.1998-0.1066 ( 4166 PWs) bands (ev): -13.0128 -13.0128 -11.4938 -11.4938 -11.3399 -11.3399 -7.9272 -7.9272 -7.6703 -7.6703 -4.8316 -4.8316 -2.7053 -2.7053 -1.1906 -1.1906 -0.9868 -0.9868 -0.9107 -0.9107 -0.5612 -0.5612 0.1431 0.1431 0.6003 0.6003 2.2392 2.2392 2.3961 2.3961 2.5263 2.5263 2.6827 2.6827 3.0015 3.0015 6.0583 6.0583 6.6743 6.6743 6.8638 6.8638 7.1778 7.1778 k = 0.5829-0.1867-0.1184 ( 4166 PWs) bands (ev): -13.0106 -13.0106 -11.4884 -11.4884 -11.3501 -11.3501 -7.9133 -7.9133 -7.6824 -7.6824 -4.8272 -4.8272 -2.7094 -2.7094 -1.1706 -1.1706 -0.9871 -0.9871 -0.9173 -0.9173 -0.5329 -0.5329 0.1069 0.1069 0.5874 0.5874 2.2397 2.2397 2.3850 2.3850 2.5188 2.5188 2.6962 2.6962 2.9873 2.9873 6.0813 6.0813 6.6394 6.6394 6.9167 6.9167 7.1919 7.1919 k = 0.5912-0.1737-0.1302 ( 4164 PWs) bands (ev): -13.0084 -13.0084 -11.4826 -11.4826 -11.3607 -11.3607 -7.8987 -7.8987 -7.6953 -7.6953 -4.8227 -4.8227 -2.7134 -2.7134 -1.1500 -1.1500 -0.9872 -0.9872 -0.9245 -0.9245 -0.5023 -0.5023 0.0667 0.0667 0.5755 0.5755 2.2409 2.2409 2.3714 2.3714 2.5139 2.5139 2.7110 2.7110 2.9715 2.9715 6.1064 6.1064 6.6021 6.6021 6.9721 6.9721 7.2052 7.2052 k = 0.5995-0.1606-0.1421 ( 4168 PWs) bands (ev): -13.0063 -13.0063 -11.4763 -11.4763 -11.3715 -11.3715 -7.8836 -7.8836 -7.7088 -7.7088 -4.8182 -4.8182 -2.7172 -2.7172 -1.1292 -1.1292 -0.9873 -0.9873 -0.9321 -0.9321 -0.4697 -0.4697 0.0232 0.0232 0.5648 0.5648 2.2427 2.2427 2.3561 2.3561 2.5116 2.5116 2.7268 2.7268 2.9544 2.9544 6.1335 6.1335 6.5635 6.5635 7.0277 7.0277 7.2180 7.2180 k = 0.6078-0.1475-0.1539 ( 4166 PWs) bands (ev): -13.0042 -13.0042 -11.4696 -11.4696 -11.3823 -11.3823 -7.8683 -7.8683 -7.7227 -7.7227 -4.8138 -4.8138 -2.7207 -2.7207 -1.1089 -1.1089 -0.9874 -0.9874 -0.9401 -0.9401 -0.4352 -0.4352 -0.0227 -0.0227 0.5552 0.5552 2.2452 2.2452 2.3400 2.3400 2.5112 2.5112 2.7436 2.7436 2.9362 2.9362 6.1623 6.1623 6.5243 6.5243 7.0812 7.0812 7.2312 7.2312 k = 0.6161-0.1345-0.1658 ( 4168 PWs) bands (ev): -13.0024 -13.0024 -11.4625 -11.4625 -11.3929 -11.3929 -7.8530 -7.8530 -7.7370 -7.7370 -4.8096 -4.8096 -2.7236 -2.7236 -1.0896 -1.0896 -0.9876 -0.9876 -0.9485 -0.9485 -0.3990 -0.3990 -0.0699 -0.0699 0.5466 0.5466 2.2482 2.2482 2.3240 2.3240 2.5123 2.5123 2.7610 2.7610 2.9171 2.9171 6.1925 6.1925 6.4845 6.4845 7.1295 7.1295 7.2466 7.2466 k = 0.6244-0.1214-0.1776 ( 4166 PWs) bands (ev): -13.0008 -13.0008 -11.4550 -11.4550 -11.4032 -11.4032 -7.8378 -7.8378 -7.7516 -7.7516 -4.8056 -4.8056 -2.7261 -2.7261 -1.0723 -1.0723 -0.9881 -0.9881 -0.9572 -0.9572 -0.3614 -0.3614 -0.1170 -0.1170 0.5390 0.5390 2.2515 2.2515 2.3090 2.3090 2.5147 2.5147 2.7790 2.7790 2.8975 2.8975 6.2238 6.2238 6.4447 6.4447 7.1681 7.1681 7.2675 7.2675 k = 0.6327-0.1083-0.1894 ( 4171 PWs) bands (ev): -12.9994 -12.9994 -11.4472 -11.4472 -11.4131 -11.4131 -7.8230 -7.8230 -7.7662 -7.7662 -4.8021 -4.8021 -2.7280 -2.7280 -1.0580 -1.0580 -0.9892 -0.9892 -0.9661 -0.9661 -0.3226 -0.3226 -0.1622 -0.1622 0.5323 0.5323 2.2549 2.2549 2.2957 2.2957 2.5180 2.5180 2.7971 2.7971 2.8780 2.8780 6.2555 6.2555 6.4050 6.4050 7.1932 7.1932 7.2959 7.2959 k = 0.6410-0.0953-0.2013 ( 4163 PWs) bands (ev): -12.9984 -12.9984 -11.4393 -11.4393 -11.4221 -11.4221 -7.8088 -7.8088 -7.7808 -7.7808 -4.7989 -4.7989 -2.7292 -2.7292 -1.0480 -1.0480 -0.9912 -0.9912 -0.9746 -0.9746 -0.2834 -0.2834 -0.2035 -0.2035 0.5264 0.5264 2.2574 2.2574 2.2852 2.2852 2.5221 2.5221 2.8144 2.8144 2.8598 2.8598 6.2864 6.2864 6.3666 6.3666 7.2060 7.2060 7.3288 7.3288 k = 0.6493-0.0822-0.2131 ( 4161 PWs) bands (ev): -12.9979 -12.9979 -11.4326 -11.4326 -11.4289 -11.4289 -7.7956 -7.7956 -7.7948 -7.7948 -4.7963 -4.7963 -2.7297 -2.7297 -1.0443 -1.0443 -0.9948 -0.9948 -0.9817 -0.9817 -0.2518 -0.2518 -0.2312 -0.2312 0.5213 0.5213 2.2571 2.2571 2.2798 2.2798 2.5269 2.5269 2.8249 2.8249 2.8491 2.8491 6.3059 6.3059 6.3397 6.3397 7.2094 7.2094 7.3578 7.3578 k = 0.6493-0.0822-0.2131 ( 4161 PWs) bands (ev): -12.9979 -12.9979 -11.4326 -11.4326 -11.4289 -11.4289 -7.7956 -7.7956 -7.7948 -7.7948 -4.7963 -4.7963 -2.7297 -2.7297 -1.0443 -1.0443 -0.9948 -0.9948 -0.9817 -0.9817 -0.2518 -0.2518 -0.2312 -0.2312 0.5213 0.5213 2.2571 2.2571 2.2798 2.2798 2.5269 2.5269 2.8249 2.8249 2.8491 2.8491 6.3059 6.3059 6.3397 6.3397 7.2094 7.2094 7.3578 7.3578 k = 0.6538-0.0751-0.1946 ( 4161 PWs) bands (ev): -12.9993 -12.9993 -11.4336 -11.4336 -11.4299 -11.4299 -7.7928 -7.7928 -7.7920 -7.7920 -4.8077 -4.8077 -2.7289 -2.7289 -1.0436 -1.0436 -0.9717 -0.9717 -0.9577 -0.9577 -0.2691 -0.2691 -0.2483 -0.2483 0.5417 0.5417 2.2677 2.2677 2.2906 2.2906 2.5060 2.5060 2.8235 2.8235 2.8477 2.8477 6.3236 6.3236 6.3573 6.3573 7.2112 7.2112 7.3366 7.3366 k = 0.6583-0.0679-0.1762 ( 4176 PWs) bands (ev): -13.0005 -13.0005 -11.4343 -11.4343 -11.4305 -11.4305 -7.7898 -7.7898 -7.7891 -7.7891 -4.8203 -4.8203 -2.7278 -2.7278 -1.0440 -1.0440 -0.9508 -0.9508 -0.9364 -0.9364 -0.2855 -0.2855 -0.2645 -0.2645 0.5586 0.5586 2.2781 2.2781 2.3012 2.3012 2.4913 2.4913 2.8207 2.8207 2.8450 2.8450 6.3423 6.3423 6.3759 6.3759 7.2068 7.2068 7.3177 7.3177 k = 0.6628-0.0608-0.1577 ( 4164 PWs) bands (ev): -13.0015 -13.0015 -11.4345 -11.4345 -11.4308 -11.4308 -7.7869 -7.7869 -7.7862 -7.7862 -4.8340 -4.8340 -2.7264 -2.7264 -1.0453 -1.0453 -0.9328 -0.9328 -0.9183 -0.9183 -0.3008 -0.3008 -0.2797 -0.2797 0.5714 0.5714 2.2883 2.2883 2.3116 2.3116 2.4831 2.4831 2.8168 2.8168 2.8411 2.8411 6.3621 6.3621 6.3957 6.3957 7.1959 7.1959 7.3010 7.3010 k = 0.6674-0.0537-0.1392 ( 4158 PWs) bands (ev): -13.0022 -13.0022 -11.4344 -11.4344 -11.4306 -11.4306 -7.7840 -7.7840 -7.7832 -7.7832 -4.8489 -4.8489 -2.7246 -2.7246 -1.0474 -1.0474 -0.9182 -0.9182 -0.9037 -0.9037 -0.3145 -0.3145 -0.2933 -0.2933 0.5800 0.5800 2.2980 2.2980 2.3215 2.3215 2.4817 2.4817 2.8118 2.8118 2.8361 2.8361 6.3831 6.3831 6.4166 6.4166 7.1787 7.1787 7.2863 7.2863 k = 0.6719-0.0466-0.1207 ( 4158 PWs) bands (ev): -13.0028 -13.0028 -11.4338 -11.4338 -11.4301 -11.4301 -7.7810 -7.7810 -7.7803 -7.7803 -4.8648 -4.8648 -2.7225 -2.7225 -1.0505 -1.0505 -0.9074 -0.9074 -0.8931 -0.8931 -0.3262 -0.3262 -0.3051 -0.3051 0.5843 0.5843 2.3074 2.3074 2.3311 2.3311 2.4871 2.4871 2.8058 2.8058 2.8301 2.8301 6.4054 6.4054 6.4389 6.4389 7.1555 7.1555 7.2735 7.2735 k = 0.6764-0.0394-0.1023 ( 4176 PWs) bands (ev): -13.0030 -13.0030 -11.4328 -11.4328 -11.4291 -11.4291 -7.7781 -7.7781 -7.7773 -7.7773 -4.8818 -4.8818 -2.7201 -2.7201 -1.0544 -1.0544 -0.9008 -0.9008 -0.8868 -0.8868 -0.3355 -0.3355 -0.3146 -0.3146 0.5844 0.5844 2.3164 2.3164 2.3402 2.3402 2.4990 2.4990 2.7989 2.7989 2.8232 2.8232 6.4289 6.4289 6.4624 6.4624 7.1267 7.1267 7.2626 7.2626 k = 0.6809-0.0323-0.0838 ( 4176 PWs) bands (ev): -13.0031 -13.0031 -11.4315 -11.4315 -11.4278 -11.4278 -7.7751 -7.7751 -7.7744 -7.7744 -4.8997 -4.8997 -2.7174 -2.7174 -1.0592 -1.0592 -0.8987 -0.8987 -0.8853 -0.8853 -0.3422 -0.3422 -0.3216 -0.3216 0.5804 0.5804 2.3249 2.3249 2.3489 2.3489 2.5173 2.5173 2.7915 2.7915 2.8156 2.8156 6.4535 6.4535 6.4870 6.4870 7.0930 7.0930 7.2534 7.2534 k = 0.6855-0.0252-0.0653 ( 4188 PWs) bands (ev): -13.0030 -13.0030 -11.4297 -11.4297 -11.4260 -11.4260 -7.7722 -7.7722 -7.7715 -7.7715 -4.9186 -4.9186 -2.7143 -2.7143 -1.0650 -1.0650 -0.9012 -0.9012 -0.8885 -0.8885 -0.3461 -0.3461 -0.3260 -0.3260 0.5726 0.5726 2.3328 2.3328 2.3570 2.3570 2.5415 2.5415 2.7836 2.7836 2.8075 2.8075 6.4791 6.4791 6.5127 6.5127 7.0553 7.0553 7.2460 7.2460 k = 0.6900-0.0181-0.0468 ( 4185 PWs) bands (ev): -13.0026 -13.0026 -11.4275 -11.4275 -11.4238 -11.4238 -7.7693 -7.7693 -7.7686 -7.7686 -4.9382 -4.9382 -2.7110 -2.7110 -1.0717 -1.0717 -0.9083 -0.9083 -0.8964 -0.8964 -0.3473 -0.3473 -0.3277 -0.3277 0.5614 0.5614 2.3401 2.3401 2.3644 2.3644 2.5709 2.5709 2.7756 2.7756 2.7991 2.7991 6.5055 6.5055 6.5393 6.5393 7.0142 7.0142 7.2403 7.2404 k = 0.6945-0.0109-0.0284 ( 4185 PWs) bands (ev): -13.0021 -13.0021 -11.4250 -11.4250 -11.4213 -11.4213 -7.7664 -7.7664 -7.7658 -7.7658 -4.9587 -4.9587 -2.7074 -2.7074 -1.0794 -1.0794 -0.9197 -0.9197 -0.9088 -0.9088 -0.3458 -0.3458 -0.3268 -0.3268 0.5472 0.5472 2.3467 2.3467 2.3713 2.3713 2.6047 2.6047 2.7679 2.7679 2.7906 2.7906 6.5324 6.5324 6.5663 6.5663 6.9705 6.9705 7.2366 7.2366 k = 0.6990-0.0038-0.0099 ( 4191 PWs) bands (ev): -13.0014 -13.0014 -11.4220 -11.4220 -11.4183 -11.4183 -7.7636 -7.7636 -7.7630 -7.7630 -4.9798 -4.9798 -2.7034 -2.7034 -1.0880 -1.0880 -0.9352 -0.9352 -0.9253 -0.9253 -0.3421 -0.3421 -0.3236 -0.3236 0.5304 0.5304 2.3525 2.3525 2.3774 2.3774 2.6418 2.6418 2.7611 2.7611 2.7821 2.7821 6.5594 6.5594 6.5935 6.5935 6.9247 6.9247 7.2348 7.2348 k = 0.7036 0.0033 0.0086 ( 4185 PWs) bands (ev): -13.0005 -13.0005 -11.4187 -11.4187 -11.4150 -11.4150 -7.7609 -7.7609 -7.7602 -7.7602 -5.0015 -5.0015 -2.6992 -2.6992 -1.0977 -1.0977 -0.9542 -0.9542 -0.9453 -0.9453 -0.3364 -0.3364 -0.3185 -0.3185 0.5116 0.5116 2.3575 2.3575 2.3827 2.3827 2.6797 2.6797 2.7574 2.7574 2.7740 2.7740 6.5860 6.5860 6.6204 6.6204 6.8776 6.8776 7.2352 7.2352 k = 0.7081 0.0104 0.0271 ( 4173 PWs) bands (ev): -12.9995 -12.9995 -11.4150 -11.4150 -11.4113 -11.4113 -7.7582 -7.7582 -7.7576 -7.7576 -5.0237 -5.0237 -2.6947 -2.6947 -1.1083 -1.1083 -0.9764 -0.9764 -0.9685 -0.9685 -0.3292 -0.3292 -0.3118 -0.3118 0.4911 0.4911 2.3617 2.3617 2.3873 2.3873 2.7101 2.7101 2.7646 2.7646 2.7665 2.7665 6.6118 6.6118 6.6463 6.6463 6.8297 6.8297 7.2380 7.2381 k = 0.7126 0.0176 0.0456 ( 4173 PWs) bands (ev): -12.9984 -12.9984 -11.4109 -11.4109 -11.4072 -11.4072 -7.7556 -7.7556 -7.7550 -7.7550 -5.0463 -5.0463 -2.6900 -2.6900 -1.1199 -1.1199 -1.0013 -1.0013 -0.9943 -0.9943 -0.3208 -0.3208 -0.3038 -0.3038 0.4694 0.4694 2.3649 2.3649 2.3909 2.3909 2.7198 2.7198 2.7596 2.7596 2.7953 2.7953 6.6361 6.6361 6.6706 6.6706 6.7813 6.7813 7.2437 7.2437 k = 0.7171 0.0247 0.0640 ( 4178 PWs) bands (ev): -12.9972 -12.9972 -11.4066 -11.4066 -11.4028 -11.4028 -7.7531 -7.7531 -7.7525 -7.7525 -5.0692 -5.0692 -2.6850 -2.6850 -1.1325 -1.1325 -1.0282 -1.0282 -1.0221 -1.0221 -0.3116 -0.3116 -0.2949 -0.2949 0.4469 0.4469 2.3672 2.3672 2.3936 2.3936 2.7189 2.7189 2.7537 2.7537 2.8390 2.8390 6.6582 6.6582 6.6925 6.6925 6.7332 6.7332 7.2524 7.2524 k = 0.7217 0.0318 0.0825 ( 4190 PWs) bands (ev): -12.9959 -12.9959 -11.4018 -11.4018 -11.3981 -11.3981 -7.7507 -7.7507 -7.7502 -7.7502 -5.0924 -5.0924 -2.6797 -2.6797 -1.1461 -1.1461 -1.0569 -1.0569 -1.0517 -1.0517 -0.3019 -0.3019 -0.2853 -0.2853 0.4237 0.4237 2.3684 2.3684 2.3954 2.3954 2.7160 2.7160 2.7490 2.7490 2.8867 2.8867 6.6778 6.6778 6.6835 6.6835 6.7136 6.7136 7.2644 7.2644 k = 0.7262 0.0389 0.1010 ( 4190 PWs) bands (ev): -12.9945 -12.9945 -11.3968 -11.3968 -11.3931 -11.3931 -7.7485 -7.7485 -7.7480 -7.7480 -5.1156 -5.1156 -2.6742 -2.6742 -1.1607 -1.1607 -1.0869 -1.0869 -1.0825 -1.0825 -0.2918 -0.2918 -0.2753 -0.2753 0.4003 0.4003 2.3688 2.3688 2.3963 2.3963 2.7134 2.7134 2.7455 2.7455 2.9357 2.9357 6.6366 6.6366 6.6941 6.6941 6.7292 6.7292 7.2798 7.2799 k = 0.7307 0.0461 0.1195 ( 4181 PWs) bands (ev): -12.9931 -12.9931 -11.3915 -11.3915 -11.3878 -11.3878 -7.7464 -7.7464 -7.7459 -7.7459 -5.1389 -5.1389 -2.6685 -2.6685 -1.1764 -1.1764 -1.1177 -1.1177 -1.1143 -1.1143 -0.2815 -0.2815 -0.2650 -0.2650 0.3768 0.3768 2.3682 2.3682 2.3963 2.3963 2.7118 2.7118 2.7433 2.7433 2.9850 2.9850 6.5901 6.5901 6.7070 6.7070 6.7417 6.7417 7.2989 7.2990 k = 0.7352 0.0532 0.1379 ( 4181 PWs) bands (ev): -12.9917 -12.9917 -11.3860 -11.3860 -11.3822 -11.3822 -7.7445 -7.7445 -7.7440 -7.7440 -5.1620 -5.1620 -2.6626 -2.6626 -1.1933 -1.1933 -1.1489 -1.1489 -1.1466 -1.1466 -0.2711 -0.2711 -0.2545 -0.2545 0.3535 0.3535 2.3668 2.3668 2.3955 2.3955 2.7114 2.7114 2.7426 2.7426 3.0338 3.0338 6.5448 6.5448 6.7163 6.7163 6.7504 6.7504 7.3213 7.3213 k = 0.7397 0.0603 0.1564 ( 4175 PWs) bands (ev): -12.9903 -12.9903 -11.3802 -11.3802 -11.3764 -11.3764 -7.7428 -7.7428 -7.7423 -7.7423 -5.1849 -5.1849 -2.6565 -2.6565 -1.2118 -1.2118 -1.1799 -1.1799 -1.1793 -1.1793 -0.2608 -0.2608 -0.2440 -0.2440 0.3305 0.3305 2.3646 2.3646 2.3940 2.3940 2.7123 2.7123 2.7433 2.7433 3.0817 3.0817 6.5009 6.5009 6.7219 6.7219 6.7555 6.7555 7.3467 7.3467 k = 0.7443 0.0675 0.1749 ( 4175 PWs) bands (ev): -12.9890 -12.9890 -11.3742 -11.3742 -11.3704 -11.3704 -7.7413 -7.7413 -7.7407 -7.7407 -5.2075 -5.2075 -2.6502 -2.6502 -1.2328 -1.2328 -1.2122 -1.2122 -1.2093 -1.2093 -0.2505 -0.2505 -0.2335 -0.2335 0.3079 0.3079 2.3619 2.3619 2.3918 2.3918 2.7145 2.7145 2.7455 2.7455 3.1284 3.1284 6.4586 6.4586 6.7241 6.7241 6.7571 6.7571 7.3747 7.3748 k = 0.7488 0.0746 0.1934 ( 4175 PWs) bands (ev): -12.9877 -12.9877 -11.3680 -11.3680 -11.3642 -11.3642 -7.7399 -7.7399 -7.7394 -7.7394 -5.2297 -5.2297 -2.6438 -2.6438 -1.2578 -1.2578 -1.2448 -1.2448 -1.2355 -1.2355 -0.2403 -0.2403 -0.2231 -0.2231 0.2859 0.2859 2.3587 2.3587 2.3893 2.3893 2.7181 2.7181 2.7489 2.7489 3.1734 3.1734 6.4181 6.4181 6.7230 6.7230 6.7554 6.7554 7.4048 7.4048 k = 0.7533 0.0817 0.2118 ( 4175 PWs) bands (ev): -12.9865 -12.9865 -11.3617 -11.3617 -11.3579 -11.3579 -7.7388 -7.7388 -7.7383 -7.7383 -5.2514 -5.2514 -2.6373 -2.6373 -1.2864 -1.2864 -1.2771 -1.2771 -1.2585 -1.2585 -0.2302 -0.2302 -0.2127 -0.2127 0.2646 0.2646 2.3552 2.3552 2.3864 2.3864 2.7228 2.7228 2.7537 2.7537 3.2165 3.2165 6.3796 6.3796 6.7191 6.7191 6.7509 6.7509 7.4363 7.4364 k = 0.7578 0.0888 0.2303 ( 4181 PWs) bands (ev): -12.9855 -12.9855 -11.3552 -11.3552 -11.3514 -11.3514 -7.7380 -7.7380 -7.7375 -7.7375 -5.2723 -5.2723 -2.6307 -2.6307 -1.3164 -1.3164 -1.3089 -1.3089 -1.2803 -1.2803 -0.2202 -0.2202 -0.2023 -0.2023 0.2439 0.2439 2.3516 2.3516 2.3835 2.3835 2.7288 2.7288 2.7597 2.7597 3.2575 3.2575 6.3432 6.3432 6.7126 6.7126 6.7439 6.7439 7.4687 7.4687 k = 0.7624 0.0960 0.2488 ( 4184 PWs) bands (ev): -12.9846 -12.9846 -11.3486 -11.3486 -11.3447 -11.3447 -7.7374 -7.7374 -7.7369 -7.7369 -5.2926 -5.2926 -2.6240 -2.6240 -1.3465 -1.3465 -1.3399 -1.3399 -1.3021 -1.3021 -0.2102 -0.2102 -0.1920 -0.1920 0.2240 0.2240 2.3480 2.3480 2.3805 2.3805 2.7357 2.7357 2.7667 2.7667 3.2963 3.2963 6.3091 6.3091 6.7040 6.7040 6.7348 6.7348 7.4894 7.4894 k = 0.7669 0.1031 0.2673 ( 4178 PWs) bands (ev): -12.9839 -12.9839 -11.3419 -11.3419 -11.3381 -11.3381 -7.7371 -7.7371 -7.7366 -7.7366 -5.3120 -5.3120 -2.6173 -2.6173 -1.3761 -1.3761 -1.3700 -1.3700 -1.3243 -1.3243 -0.2002 -0.2002 -0.1816 -0.1816 0.2049 0.2049 2.3446 2.3446 2.3777 2.3777 2.7437 2.7437 2.7747 2.7747 3.3327 3.3327 6.2774 6.2774 6.6934 6.6934 6.7238 6.7238 7.4731 7.4731 k = 0.7714 0.1102 0.2857 ( 4178 PWs) bands (ev): -12.9833 -12.9833 -11.3351 -11.3351 -11.3313 -11.3313 -7.7370 -7.7370 -7.7365 -7.7365 -5.3304 -5.3304 -2.6106 -2.6106 -1.4049 -1.4049 -1.3991 -1.3991 -1.3470 -1.3470 -0.1901 -0.1901 -0.1711 -0.1711 0.1867 0.1867 2.3415 2.3415 2.3751 2.3751 2.7524 2.7524 2.7836 2.7836 3.3666 3.3666 6.2481 6.2481 6.6812 6.6812 6.7113 6.7113 7.4559 7.4559 k = 0.7759 0.1173 0.3042 ( 4184 PWs) bands (ev): -12.9830 -12.9830 -11.3284 -11.3284 -11.3245 -11.3245 -7.7373 -7.7373 -7.7368 -7.7368 -5.3479 -5.3479 -2.6040 -2.6040 -1.4325 -1.4325 -1.4270 -1.4270 -1.3702 -1.3702 -0.1799 -0.1799 -0.1606 -0.1606 0.1693 0.1693 2.3388 2.3388 2.3730 2.3730 2.7619 2.7619 2.7932 2.7932 3.3980 3.3980 6.2214 6.2214 6.6677 6.6677 6.6974 6.6974 7.4392 7.4392 k = 0.7805 0.1245 0.3227 ( 4184 PWs) bands (ev): -12.9829 -12.9829 -11.3216 -11.3216 -11.3178 -11.3178 -7.7378 -7.7378 -7.7373 -7.7373 -5.3641 -5.3641 -2.5974 -2.5974 -1.4590 -1.4590 -1.4536 -1.4536 -1.3940 -1.3940 -0.1695 -0.1695 -0.1498 -0.1498 0.1528 0.1528 2.3366 2.3366 2.3712 2.3712 2.7721 2.7721 2.8035 2.8035 3.4269 3.4269 6.1973 6.1973 6.6530 6.6530 6.6825 6.6825 7.4234 7.4234 k = 0.7850 0.1316 0.3412 ( 4190 PWs) bands (ev): -12.9831 -12.9831 -11.3149 -11.3149 -11.3110 -11.3110 -7.7387 -7.7387 -7.7382 -7.7382 -5.3792 -5.3792 -2.5909 -2.5909 -1.4841 -1.4841 -1.4787 -1.4787 -1.4183 -1.4183 -0.1588 -0.1588 -0.1388 -0.1388 0.1373 0.1373 2.3349 2.3349 2.3700 2.3700 2.7828 2.7828 2.8143 2.8143 3.4532 3.4532 6.1758 6.1758 6.6373 6.6373 6.6666 6.6666 7.4087 7.4087 k = 0.7895 0.1387 0.3597 ( 4172 PWs) bands (ev): -12.9836 -12.9836 -11.3082 -11.3082 -11.3043 -11.3043 -7.7398 -7.7398 -7.7394 -7.7394 -5.3930 -5.3930 -2.5846 -2.5846 -1.5078 -1.5078 -1.5023 -1.5023 -1.4431 -1.4431 -0.1478 -0.1478 -0.1274 -0.1274 0.1227 0.1227 2.3338 2.3338 2.3694 2.3694 2.7940 2.7940 2.8257 2.8257 3.4770 3.4770 6.1571 6.1571 6.6209 6.6209 6.6500 6.6500 7.3951 7.3951 k = 0.7940 0.1458 0.3781 ( 4172 PWs) bands (ev): -12.9844 -12.9844 -11.3016 -11.3016 -11.2977 -11.2977 -7.7413 -7.7413 -7.7408 -7.7408 -5.4055 -5.4055 -2.5784 -2.5784 -1.5298 -1.5298 -1.5243 -1.5243 -1.4683 -1.4683 -0.1364 -0.1364 -0.1157 -0.1157 0.1091 0.1091 2.3333 2.3333 2.3693 2.3693 2.8056 2.8056 2.8374 2.8374 3.4984 3.4984 6.1411 6.1411 6.6038 6.6038 6.6328 6.6328 7.3830 7.3830 k = 0.7985 0.1530 0.3966 ( 4178 PWs) bands (ev): -12.9855 -12.9855 -11.2951 -11.2951 -11.2912 -11.2912 -7.7431 -7.7431 -7.7426 -7.7426 -5.4165 -5.4165 -2.5725 -2.5725 -1.5503 -1.5503 -1.5445 -1.5445 -1.4939 -1.4939 -0.1245 -0.1245 -0.1036 -0.1036 0.0964 0.0964 2.3335 2.3335 2.3699 2.3699 2.8176 2.8176 2.8495 2.8495 3.5173 3.5173 6.1278 6.1278 6.5862 6.5862 6.6152 6.6152 7.3724 7.3724 k = 0.7985 0.1530 0.3966 ( 4178 PWs) bands (ev): -12.9855 -12.9855 -11.2951 -11.2951 -11.2912 -11.2912 -7.7431 -7.7431 -7.7426 -7.7426 -5.4165 -5.4165 -2.5725 -2.5725 -1.5503 -1.5503 -1.5445 -1.5445 -1.4939 -1.4939 -0.1245 -0.1245 -0.1036 -0.1036 0.0964 0.0964 2.3335 2.3335 2.3699 2.3699 2.8176 2.8176 2.8495 2.8495 3.5173 3.5173 6.1278 6.1278 6.5862 6.5862 6.6152 6.6152 7.3724 7.3724 k = 0.7828 0.1573 0.4078 ( 4175 PWs) bands (ev): -12.9860 -12.9860 -11.2960 -11.2960 -11.2851 -11.2851 -7.7529 -7.7529 -7.7348 -7.7348 -5.4200 -5.4200 -2.5701 -2.5701 -1.5869 -1.5869 -1.5358 -1.5358 -1.4909 -1.4909 -0.1389 -0.1389 -0.0816 -0.0816 0.0935 0.0935 2.3200 2.3200 2.3843 2.3843 2.8164 2.8164 2.8587 2.8587 3.5245 3.5245 6.1228 6.1228 6.5757 6.5757 6.6131 6.6131 7.3686 7.3686 k = 0.7671 0.1616 0.4190 ( 4182 PWs) bands (ev): -12.9866 -12.9866 -11.2983 -11.2983 -11.2775 -11.2775 -7.7632 -7.7632 -7.7274 -7.7274 -5.4222 -5.4222 -2.5677 -2.5677 -1.6346 -1.6346 -1.5253 -1.5253 -1.4758 -1.4758 -0.1652 -0.1652 -0.0518 -0.0518 0.0936 0.0936 2.2974 2.2974 2.4085 2.4085 2.8072 2.8072 2.8722 2.8722 3.5316 3.5316 6.1178 6.1178 6.5630 6.5630 6.6170 6.6170 7.3655 7.3655 k = 0.7514 0.1660 0.4303 ( 4184 PWs) bands (ev): -12.9872 -12.9872 -11.3004 -11.3004 -11.2700 -11.2700 -7.7736 -7.7736 -7.7205 -7.7205 -5.4232 -5.4232 -2.5654 -2.5654 -1.6835 -1.6835 -1.5149 -1.5149 -1.4566 -1.4566 -0.1954 -0.1954 -0.0214 -0.0214 0.0958 0.0958 2.2743 2.2743 2.4341 2.4341 2.7943 2.7943 2.8859 2.8859 3.5385 3.5385 6.1133 6.1133 6.5514 6.5514 6.6232 6.6232 7.3635 7.3635 k = 0.7357 0.1703 0.4415 ( 4190 PWs) bands (ev): -12.9879 -12.9879 -11.3024 -11.3024 -11.2627 -11.2627 -7.7840 -7.7840 -7.7142 -7.7142 -5.4231 -5.4231 -2.5631 -2.5631 -1.7318 -1.7318 -1.5041 -1.5041 -1.4352 -1.4352 -0.2281 -0.2281 0.0085 0.0085 0.0994 0.0994 2.2523 2.2523 2.4598 2.4598 2.7790 2.7790 2.8986 2.8986 3.5450 3.5450 6.1101 6.1101 6.5417 6.5417 6.6305 6.6305 7.3630 7.3630 k = 0.7200 0.1746 0.4527 ( 4184 PWs) bands (ev): -12.9886 -12.9886 -11.3041 -11.3041 -11.2556 -11.2556 -7.7943 -7.7943 -7.7084 -7.7084 -5.4221 -5.4221 -2.5608 -2.5608 -1.7788 -1.7788 -1.4926 -1.4926 -1.4125 -1.4125 -0.2625 -0.2625 0.0370 0.0370 0.1043 0.1043 2.2317 2.2317 2.4850 2.4850 2.7616 2.7616 2.9099 2.9099 3.5508 3.5508 6.1084 6.1084 6.5339 6.5339 6.6384 6.6384 7.3641 7.3641 k = 0.7043 0.1789 0.4639 ( 4182 PWs) bands (ev): -12.9893 -12.9893 -11.3057 -11.3057 -11.2488 -11.2488 -7.8045 -7.8045 -7.7032 -7.7032 -5.4204 -5.4204 -2.5585 -2.5585 -1.8240 -1.8240 -1.4804 -1.4804 -1.3890 -1.3890 -0.2980 -0.2980 0.0625 0.0625 0.1114 0.1114 2.2130 2.2130 2.5096 2.5096 2.7428 2.7428 2.9197 2.9197 3.5557 3.5557 6.1088 6.1088 6.5281 6.5281 6.6466 6.6466 7.3668 7.3668 k = 0.6886 0.1833 0.4751 ( 4178 PWs) bands (ev): -12.9900 -12.9900 -11.3071 -11.3071 -11.2423 -11.2423 -7.8143 -7.8143 -7.6985 -7.6985 -5.4180 -5.4180 -2.5563 -2.5563 -1.8670 -1.8670 -1.4675 -1.4675 -1.3649 -1.3649 -0.3339 -0.3339 0.0817 0.0817 0.1235 0.1235 2.1964 2.1964 2.5333 2.5333 2.7227 2.7227 2.9280 2.9280 3.5596 3.5596 6.1113 6.1113 6.5240 6.5240 6.6547 6.6547 7.3710 7.3710 k = 0.6728 0.1876 0.4863 ( 4176 PWs) bands (ev): -12.9907 -12.9907 -11.3083 -11.3083 -11.2362 -11.2362 -7.8238 -7.8238 -7.6943 -7.6943 -5.4151 -5.4151 -2.5543 -2.5543 -1.9077 -1.9077 -1.4541 -1.4541 -1.3406 -1.3406 -0.3701 -0.3701 0.0926 0.0926 0.1420 0.1420 2.1822 2.1822 2.5558 2.5558 2.7017 2.7017 2.9349 2.9349 3.5624 3.5624 6.1161 6.1161 6.5217 6.5217 6.6627 6.6627 7.3764 7.3764 k = 0.6571 0.1919 0.4976 ( 4170 PWs) bands (ev): -12.9915 -12.9915 -11.3093 -11.3093 -11.2305 -11.2305 -7.8329 -7.8329 -7.6905 -7.6905 -5.4119 -5.4119 -2.5523 -2.5523 -1.9456 -1.9456 -1.4404 -1.4404 -1.3163 -1.3163 -0.4059 -0.4059 0.0982 0.0982 0.1637 0.1637 2.1704 2.1704 2.5767 2.5767 2.6805 2.6805 2.9406 2.9406 3.5641 3.5641 6.1229 6.1229 6.5208 6.5208 6.6702 6.6702 7.3829 7.3829 k = 0.6414 0.1962 0.5088 ( 4176 PWs) bands (ev): -12.9922 -12.9922 -11.3101 -11.3101 -11.2251 -11.2251 -7.8414 -7.8414 -7.6873 -7.6873 -5.4086 -5.4086 -2.5505 -2.5505 -1.9807 -1.9807 -1.4265 -1.4265 -1.2922 -1.2922 -0.4412 -0.4412 0.1012 0.1012 0.1856 0.1856 2.1611 2.1611 2.5952 2.5952 2.6601 2.6601 2.9450 2.9450 3.5646 3.5646 6.1316 6.1316 6.5213 6.5213 6.6771 6.6771 7.3901 7.3901 k = 0.6257 0.2006 0.5200 ( 4168 PWs) bands (ev): -12.9928 -12.9928 -11.3108 -11.3108 -11.2203 -11.2203 -7.8492 -7.8492 -7.6844 -7.6844 -5.4051 -5.4051 -2.5488 -2.5488 -2.0126 -2.0126 -1.4129 -1.4129 -1.2686 -1.2686 -0.4754 -0.4754 0.1030 0.1030 0.2063 0.2063 2.1544 2.1544 2.6074 2.6074 2.6443 2.6443 2.9486 2.9486 3.5642 3.5642 6.1417 6.1417 6.5230 6.5230 6.6834 6.6834 7.3976 7.3976 k = 0.6100 0.2049 0.5312 ( 4176 PWs) bands (ev): -12.9934 -12.9934 -11.3114 -11.3114 -11.2160 -11.2160 -7.8564 -7.8564 -7.6819 -7.6819 -5.4018 -5.4018 -2.5472 -2.5472 -2.0412 -2.0412 -1.3997 -1.3997 -1.2458 -1.2458 -0.5081 -0.5081 0.1039 0.1039 0.2252 0.2252 2.1500 2.1500 2.6025 2.6025 2.6444 2.6444 2.9513 2.9513 3.5629 3.5629 6.1526 6.1526 6.5256 6.5256 6.6888 6.6888 7.4051 7.4051 k = 0.5943 0.2092 0.5424 ( 4174 PWs) bands (ev): -12.9940 -12.9940 -11.3119 -11.3119 -11.2121 -11.2121 -7.8627 -7.8627 -7.6798 -7.6798 -5.3986 -5.3986 -2.5458 -2.5458 -2.0663 -2.0663 -1.3873 -1.3873 -1.2243 -1.2243 -0.5387 -0.5387 0.1043 0.1043 0.2419 0.2419 2.1477 2.1477 2.5859 2.5859 2.6552 2.6552 2.9535 2.9535 3.5610 3.5610 6.1639 6.1639 6.5289 6.5289 6.6933 6.6933 7.4124 7.4124 k = 0.5786 0.2135 0.5536 ( 4174 PWs) bands (ev): -12.9945 -12.9945 -11.3122 -11.3122 -11.2088 -11.2088 -7.8682 -7.8682 -7.6781 -7.6781 -5.3958 -5.3958 -2.5447 -2.5447 -2.0878 -2.0878 -1.3761 -1.3761 -1.2044 -1.2044 -0.5667 -0.5667 0.1043 0.1043 0.2562 0.2562 2.1472 2.1472 2.5682 2.5682 2.6666 2.6666 2.9552 2.9552 3.5587 3.5587 6.1748 6.1748 6.5326 6.5326 6.6969 6.6969 7.4190 7.4190 k = 0.5629 0.2179 0.5649 ( 4176 PWs) bands (ev): -12.9949 -12.9949 -11.3125 -11.3125 -11.2061 -11.2061 -7.8727 -7.8727 -7.6767 -7.6767 -5.3933 -5.3933 -2.5437 -2.5437 -2.1055 -2.1055 -1.3663 -1.3663 -1.1866 -1.1866 -0.5913 -0.5913 0.1041 0.1041 0.2681 0.2681 2.1480 2.1480 2.5518 2.5518 2.6766 2.6766 2.9566 2.9566 3.5564 3.5564 6.1848 6.1848 6.5363 6.5363 6.6996 6.6996 7.4248 7.4248 k = 0.5471 0.2222 0.5761 ( 4178 PWs) bands (ev): -12.9952 -12.9952 -11.3127 -11.3127 -11.2040 -11.2040 -7.8763 -7.8763 -7.6756 -7.6756 -5.3913 -5.3913 -2.5429 -2.5429 -2.1195 -2.1195 -1.3584 -1.3584 -1.1717 -1.1717 -0.6117 -0.6117 0.1038 0.1038 0.2773 0.2773 2.1494 2.1494 2.5379 2.5379 2.6846 2.6846 2.9576 2.9576 3.5542 3.5542 6.1932 6.1932 6.5398 6.5398 6.7015 6.7015 7.4295 7.4295 k = 0.5314 0.2265 0.5873 ( 4178 PWs) bands (ev): -12.9954 -12.9954 -11.3129 -11.3129 -11.2025 -11.2025 -7.8789 -7.8789 -7.6749 -7.6749 -5.3898 -5.3898 -2.5423 -2.5423 -2.1295 -2.1295 -1.3525 -1.3525 -1.1604 -1.1604 -0.6271 -0.6271 0.1035 0.1035 0.2840 0.2840 2.1511 2.1511 2.5274 2.5274 2.6903 2.6903 2.9584 2.9584 3.5525 3.5525 6.1996 6.1996 6.5426 6.5426 6.7027 6.7027 7.4330 7.4330 k = 0.5157 0.2308 0.5985 ( 4184 PWs) bands (ev): -12.9956 -12.9956 -11.3130 -11.3130 -11.2015 -11.2015 -7.8805 -7.8805 -7.6744 -7.6744 -5.3889 -5.3889 -2.5420 -2.5420 -2.1355 -2.1355 -1.3489 -1.3489 -1.1532 -1.1532 -0.6368 -0.6368 0.1033 0.1033 0.2880 0.2880 2.1523 2.1523 2.5208 2.5208 2.6938 2.6938 2.9589 2.9589 3.5513 3.5513 6.2036 6.2036 6.5444 6.5444 6.7033 6.7033 7.4352 7.4352 k = 0.5000 0.2352 0.6097 ( 4180 PWs) bands (ev): -12.9956 -12.9956 -11.3130 -11.3130 -11.2012 -11.2012 -7.8810 -7.8810 -7.6743 -7.6743 -5.3886 -5.3886 -2.5419 -2.5419 -2.1375 -2.1375 -1.3477 -1.3477 -1.1508 -1.1508 -0.6400 -0.6400 0.1032 0.1032 0.2894 0.2894 2.1527 2.1527 2.5186 2.5186 2.6949 2.6949 2.9590 2.9590 3.5509 3.5509 6.2050 6.2050 6.5450 6.5450 6.7035 6.7035 7.4359 7.4359 k = 0.5000 0.2352 0.6097 ( 4180 PWs) bands (ev): -12.9956 -12.9956 -11.3130 -11.3130 -11.2012 -11.2012 -7.8810 -7.8810 -7.6743 -7.6743 -5.3886 -5.3886 -2.5419 -2.5419 -2.1375 -2.1375 -1.3477 -1.3477 -1.1508 -1.1508 -0.6400 -0.6400 0.1032 0.1032 0.2894 0.2894 2.1527 2.1527 2.5186 2.5186 2.6949 2.6949 2.9590 2.9590 3.5509 3.5509 6.2050 6.2050 6.5450 6.5450 6.7035 6.7035 7.4359 7.4359 k = 0.5000 0.2168 0.6168 ( 4180 PWs) bands (ev): -12.9954 -12.9954 -11.3130 -11.3130 -11.2016 -11.2016 -7.8809 -7.8809 -7.6748 -7.6748 -5.3872 -5.3872 -2.5422 -2.5422 -2.1362 -2.1362 -1.3491 -1.3491 -1.1523 -1.1523 -0.6377 -0.6377 0.1034 0.1034 0.2902 0.2902 2.1499 2.1499 2.5195 2.5195 2.6945 2.6945 2.9553 2.9553 3.5526 3.5526 6.2038 6.2038 6.5328 6.5328 6.7177 6.7177 7.4317 7.4317 k = 0.5000 0.1983 0.6239 ( 4178 PWs) bands (ev): -12.9948 -12.9948 -11.3132 -11.3132 -11.2026 -11.2026 -7.8807 -7.8807 -7.6766 -7.6766 -5.3828 -5.3828 -2.5433 -2.5433 -2.1324 -2.1324 -1.3533 -1.3533 -1.1569 -1.1569 -0.6310 -0.6310 0.1040 0.1040 0.2925 0.2925 2.1417 2.1417 2.5222 2.5222 2.6932 2.6932 2.9444 2.9444 3.5573 3.5573 6.2004 6.2004 6.5040 6.5040 6.7521 6.7521 7.4194 7.4194 k = 0.5000 0.1799 0.6310 ( 4172 PWs) bands (ev): -12.9938 -12.9938 -11.3134 -11.3134 -11.2043 -11.2043 -7.8804 -7.8804 -7.6794 -7.6794 -5.3756 -5.3756 -2.5451 -2.5451 -2.1260 -2.1260 -1.3602 -1.3602 -1.1641 -1.1641 -0.6200 -0.6200 0.1050 0.1050 0.2961 0.2961 2.1287 2.1287 2.5261 2.5261 2.6906 2.6906 2.9274 2.9274 3.5647 3.5647 6.1946 6.1946 6.4686 6.4686 6.7968 6.7968 7.4001 7.4001 k = 0.5000 0.1615 0.6381 ( 4170 PWs) bands (ev): -12.9924 -12.9924 -11.3137 -11.3137 -11.2066 -11.2066 -7.8799 -7.8799 -7.6833 -7.6833 -5.3657 -5.3657 -2.5475 -2.5475 -2.1172 -2.1172 -1.3695 -1.3695 -1.1736 -1.1736 -0.6054 -0.6054 0.1062 0.1062 0.3010 0.3010 2.1118 2.1118 2.5304 2.5304 2.6863 2.6863 2.9060 2.9060 3.5741 3.5741 6.1867 6.1867 6.4312 6.4312 6.8472 6.8472 7.3748 7.3748 k = 0.5000 0.1431 0.6452 ( 4160 PWs) bands (ev): -12.9906 -12.9906 -11.3142 -11.3142 -11.2096 -11.2096 -7.8794 -7.8794 -7.6882 -7.6882 -5.3531 -5.3531 -2.5506 -2.5506 -2.1060 -2.1060 -1.3810 -1.3810 -1.1850 -1.1850 -0.5877 -0.5877 0.1076 0.1076 0.3068 0.3068 2.0920 2.0920 2.5341 2.5341 2.6798 2.6798 2.8820 2.8820 3.5847 3.5847 6.1767 6.1767 6.3934 6.3934 6.9016 6.9016 7.3447 7.3447 k = 0.5000 0.1247 0.6523 ( 4160 PWs) bands (ev): -12.9884 -12.9884 -11.3147 -11.3147 -11.2131 -11.2131 -7.8787 -7.8787 -7.6941 -7.6941 -5.3379 -5.3379 -2.5542 -2.5542 -2.0927 -2.0927 -1.3945 -1.3945 -1.1978 -1.1978 -0.5675 -0.5675 0.1090 0.1090 0.3132 0.3132 2.0702 2.0702 2.5356 2.5356 2.6706 2.6706 2.8578 2.8578 3.5959 3.5959 6.1648 6.1648 6.3562 6.3562 6.9589 6.9589 7.3106 7.3106 k = 0.5000 0.1062 0.6595 ( 4162 PWs) bands (ev): -12.9860 -12.9860 -11.3152 -11.3152 -11.2173 -11.2173 -7.8778 -7.8778 -7.7008 -7.7008 -5.3205 -5.3205 -2.5582 -2.5582 -2.0773 -2.0773 -1.4096 -1.4096 -1.2114 -1.2114 -0.5453 -0.5453 0.1102 0.1102 0.3198 0.3198 2.0475 2.0475 2.5332 2.5332 2.6592 2.6592 2.8356 2.8356 3.6073 3.6073 6.1510 6.1510 6.3199 6.3199 7.0184 7.0184 7.2735 7.2735 k = 0.5000 0.0878 0.6666 ( 4164 PWs) bands (ev): -12.9831 -12.9831 -11.3159 -11.3159 -11.2219 -11.2219 -7.8769 -7.8769 -7.7082 -7.7082 -5.3008 -5.3008 -2.5627 -2.5627 -2.0601 -2.0601 -1.4260 -1.4260 -1.2255 -1.2255 -0.5216 -0.5216 0.1111 0.1111 0.3261 0.3261 2.0246 2.0246 2.5242 2.5242 2.6472 2.6472 2.8166 2.8166 3.6185 3.6185 6.1356 6.1356 6.2850 6.2850 7.0789 7.0789 7.2343 7.2343 k = 0.5000 0.0694 0.6737 ( 4168 PWs) bands (ev): -12.9800 -12.9800 -11.3166 -11.3166 -11.2270 -11.2270 -7.8759 -7.8759 -7.7163 -7.7163 -5.2792 -5.2792 -2.5675 -2.5675 -2.0412 -2.0412 -1.4435 -1.4435 -1.2395 -1.2395 -0.4969 -0.4969 0.1114 0.1114 0.3317 0.3317 2.0025 2.0025 2.5062 2.5062 2.6376 2.6376 2.8012 2.8012 3.6293 3.6293 6.1185 6.1185 6.2518 6.2518 7.1360 7.1360 7.1973 7.1973 k = 0.5000 0.0510 0.6808 ( 4176 PWs) bands (ev): -12.9767 -12.9767 -11.3174 -11.3174 -11.2326 -11.2326 -7.8748 -7.8748 -7.7249 -7.7249 -5.2559 -5.2559 -2.5726 -2.5726 -2.0209 -2.0209 -1.4618 -1.4618 -1.2531 -1.2531 -0.4716 -0.4716 0.1110 0.1110 0.3363 0.3363 1.9818 1.9818 2.4790 2.4790 2.6316 2.6316 2.7887 2.7887 3.6395 3.6395 6.1002 6.1002 6.2206 6.2206 7.1379 7.1379 7.2140 7.2140 k = 0.5000 0.0326 0.6879 ( 4164 PWs) bands (ev): -12.9730 -12.9730 -11.3182 -11.3182 -11.2385 -11.2385 -7.8736 -7.8736 -7.7338 -7.7338 -5.2311 -5.2311 -2.5779 -2.5779 -1.9995 -1.9995 -1.4808 -1.4808 -1.2659 -1.2659 -0.4461 -0.4461 0.1098 0.1098 0.3392 0.3392 1.9632 1.9632 2.4448 2.4448 2.6288 2.6288 2.7780 2.7780 3.6491 3.6491 6.0807 6.0807 6.1914 6.1914 7.0963 7.0963 7.2724 7.2724 k = 0.5000 0.0142 0.6950 ( 4158 PWs) bands (ev): -12.9692 -12.9692 -11.3190 -11.3190 -11.2447 -11.2447 -7.8724 -7.8724 -7.7431 -7.7431 -5.2051 -5.2051 -2.5833 -2.5833 -1.9773 -1.9773 -1.5003 -1.5003 -1.2773 -1.2773 -0.4206 -0.4206 0.1075 0.1075 0.3401 0.3401 1.9471 1.9471 2.4063 2.4063 2.6279 2.6279 2.7683 2.7683 3.6579 3.6579 6.0607 6.0607 6.1643 6.1643 7.0511 7.0511 7.3320 7.3320 k = 0.5000-0.0043 0.7021 ( 4164 PWs) bands (ev): -12.9653 -12.9653 -11.3199 -11.3199 -11.2512 -11.2512 -7.8712 -7.8712 -7.7526 -7.7526 -5.1781 -5.1781 -2.5888 -2.5888 -1.9546 -1.9546 -1.5202 -1.5202 -1.2870 -1.2870 -0.3954 -0.3954 0.1043 0.1043 0.3386 0.3386 1.9341 1.9341 2.3661 2.3661 2.6277 2.6277 2.7589 2.7589 3.6661 3.6661 6.0405 6.0405 6.1391 6.1391 7.0051 7.0051 7.3897 7.3897 k = 0.5000-0.0227 0.7092 ( 4172 PWs) bands (ev): -12.9612 -12.9612 -11.3208 -11.3208 -11.2578 -11.2578 -7.8698 -7.8698 -7.7621 -7.7621 -5.1504 -5.1504 -2.5941 -2.5941 -1.9319 -1.9319 -1.5403 -1.5403 -1.2945 -1.2945 -0.3710 -0.3710 0.1000 0.1000 0.3343 0.3343 1.9243 1.9243 2.3257 2.3257 2.6276 2.6276 2.7493 2.7493 3.6735 3.6735 6.0206 6.0206 6.1155 6.1155 6.9592 6.9592 7.4440 7.4440 k = 0.5000-0.0411 0.7163 ( 4172 PWs) bands (ev): -12.9571 -12.9571 -11.3217 -11.3217 -11.2645 -11.2645 -7.8685 -7.8685 -7.7716 -7.7716 -5.1224 -5.1224 -2.5994 -2.5994 -1.9096 -1.9096 -1.5606 -1.5606 -1.2994 -1.2994 -0.3475 -0.3475 0.0947 0.0947 0.3271 0.3271 1.9180 1.9180 2.2863 2.2863 2.6273 2.6273 2.7393 2.7393 3.6803 3.6803 6.0017 6.0017 6.0934 6.0934 6.9140 6.9140 7.4940 7.4940 k = 0.5000-0.0595 0.7234 ( 4172 PWs) bands (ev): -12.9529 -12.9529 -11.3226 -11.3226 -11.2713 -11.2713 -7.8672 -7.8672 -7.7809 -7.7809 -5.0943 -5.0943 -2.6044 -2.6044 -1.8881 -1.8881 -1.5809 -1.5809 -1.3013 -1.3013 -0.3252 -0.3252 0.0888 0.0888 0.3167 0.3167 1.9152 1.9152 2.2490 2.2490 2.6264 2.6264 2.7288 2.7288 3.6864 3.6864 5.9840 5.9840 6.0726 6.0726 6.8700 6.8700 7.5388 7.5388 k = 0.5000-0.0779 0.7305 ( 4178 PWs) bands (ev): -12.9487 -12.9487 -11.3235 -11.3235 -11.2780 -11.2780 -7.8659 -7.8659 -7.7900 -7.7900 -5.0663 -5.0663 -2.6092 -2.6092 -1.8679 -1.8679 -1.6011 -1.6011 -1.3000 -1.3000 -0.3044 -0.3044 0.0823 0.0823 0.3031 0.3031 1.9158 1.9158 2.2142 2.2142 2.6249 2.6249 2.7178 2.7178 3.6919 3.6919 5.9678 5.9678 6.0528 6.0528 6.8277 6.8277 7.5779 7.5779 k = 0.5000-0.0964 0.7376 ( 4178 PWs) bands (ev): -12.9446 -12.9446 -11.3244 -11.3244 -11.2846 -11.2846 -7.8646 -7.8646 -7.7988 -7.7988 -5.0389 -5.0389 -2.6136 -2.6136 -1.8493 -1.8493 -1.6210 -1.6210 -1.2953 -1.2953 -0.2855 -0.2855 0.0758 0.0758 0.2865 0.2865 1.9195 1.9195 2.1825 2.1825 2.6227 2.6227 2.7063 2.7063 3.6967 3.6967 5.9534 5.9534 6.0340 6.0340 6.7874 6.7874 7.6109 7.6109 k = 0.5000-0.1148 0.7447 ( 4176 PWs) bands (ev): -12.9406 -12.9406 -11.3253 -11.3253 -11.2910 -11.2910 -7.8633 -7.8633 -7.8071 -7.8071 -5.0123 -5.0123 -2.6176 -2.6176 -1.8328 -1.8328 -1.6405 -1.6405 -1.2871 -1.2871 -0.2686 -0.2686 0.0694 0.0694 0.2670 0.2670 1.9261 1.9261 2.1541 2.1541 2.6198 2.6198 2.6945 2.6945 3.7009 3.7009 5.9407 5.9407 6.0161 6.0161 6.7497 6.7497 7.6379 7.6379 k = 0.5000-0.1332 0.7518 ( 4176 PWs) bands (ev): -12.9367 -12.9367 -11.3261 -11.3261 -11.2971 -11.2971 -7.8621 -7.8621 -7.8150 -7.8150 -4.9868 -4.9868 -2.6212 -2.6212 -1.8184 -1.8184 -1.6594 -1.6594 -1.2756 -1.2756 -0.2540 -0.2540 0.0637 0.0637 0.2450 0.2450 1.9350 1.9350 2.1291 2.1291 2.6162 2.6162 2.6825 2.6825 3.7045 3.7045 5.9298 5.9298 5.9993 5.9993 6.7147 6.7147 7.6590 7.6590 k = 0.5000-0.1516 0.7589 ( 4170 PWs) bands (ev): -12.9331 -12.9331 -11.3269 -11.3269 -11.3029 -11.3029 -7.8610 -7.8610 -7.8223 -7.8223 -4.9627 -4.9627 -2.6244 -2.6244 -1.8063 -1.8063 -1.6775 -1.6775 -1.2611 -1.2611 -0.2419 -0.2419 0.0588 0.0588 0.2212 0.2212 1.9458 1.9458 2.1075 2.1075 2.6120 2.6120 2.6706 2.6706 3.7075 3.7075 5.9206 5.9206 5.9835 5.9835 6.6829 6.6829 7.6747 7.6747 k = 0.5000-0.1700 0.7660 ( 4170 PWs) bands (ev): -12.9297 -12.9297 -11.3277 -11.3277 -11.3082 -11.3082 -7.8600 -7.8600 -7.8290 -7.8290 -4.9402 -4.9402 -2.6270 -2.6270 -1.7964 -1.7964 -1.6945 -1.6945 -1.2443 -1.2443 -0.2323 -0.2323 0.0552 0.0552 0.1961 0.1961 1.9579 1.9579 2.0891 2.0891 2.6073 2.6073 2.6591 2.6591 3.7100 3.7100 5.9129 5.9129 5.9691 5.9691 6.6542 6.6542 7.6858 7.6858 k = 0.5000-0.1884 0.7731 ( 4174 PWs) bands (ev): -12.9266 -12.9266 -11.3284 -11.3284 -11.3131 -11.3131 -7.8590 -7.8590 -7.8351 -7.8351 -4.9197 -4.9197 -2.6292 -2.6292 -1.7886 -1.7886 -1.7103 -1.7103 -1.2260 -1.2260 -0.2252 -0.2252 0.0528 0.0528 0.1706 0.1706 1.9707 1.9707 2.0739 2.0739 2.6022 2.6022 2.6483 2.6483 3.7119 3.7119 5.9064 5.9064 5.9560 5.9560 6.6290 6.6290 7.6930 7.6930 k = 0.5000-0.2069 0.7802 ( 4174 PWs) bands (ev): -12.9238 -12.9238 -11.3290 -11.3290 -11.3174 -11.3174 -7.8582 -7.8582 -7.8404 -7.8404 -4.9014 -4.9014 -2.6310 -2.6310 -1.7826 -1.7826 -1.7245 -1.7245 -1.2070 -1.2070 -0.2203 -0.2203 0.0515 0.0515 0.1457 0.1457 1.9834 1.9834 2.0616 2.0616 2.5969 2.5969 2.6385 2.6385 3.7134 3.7134 5.9009 5.9009 5.9447 5.9447 6.6073 6.6073 7.6971 7.6971 k = 0.5000-0.2253 0.7873 ( 4172 PWs) bands (ev): -12.9214 -12.9214 -11.3296 -11.3296 -11.3211 -11.3211 -7.8574 -7.8574 -7.8450 -7.8450 -4.8854 -4.8854 -2.6323 -2.6323 -1.7782 -1.7782 -1.7368 -1.7368 -1.1884 -1.1884 -0.2173 -0.2173 0.0511 0.0511 0.1223 0.1223 1.9954 1.9954 2.0520 2.0520 2.5915 2.5915 2.6299 2.6299 3.7144 3.7144 5.8962 5.8962 5.9352 5.9352 6.5890 6.5890 7.6989 7.6989 k = 0.5000-0.2437 0.7944 ( 4178 PWs) bands (ev): -12.9194 -12.9194 -11.3303 -11.3303 -11.3241 -11.3241 -7.8568 -7.8568 -7.8488 -7.8488 -4.8721 -4.8721 -2.6334 -2.6334 -1.7753 -1.7753 -1.7470 -1.7470 -1.1713 -1.1713 -0.2157 -0.2157 0.0510 0.0510 0.1018 0.1018 2.0060 2.0060 2.0449 2.0449 2.5864 2.5864 2.6227 2.6227 3.7152 3.7152 5.8921 5.8921 5.9278 5.9278 6.5742 6.5742 7.6993 7.6993 k = 0.5000-0.2621 0.8015 ( 4180 PWs) bands (ev): -12.9178 -12.9178 -11.3309 -11.3309 -11.3262 -11.3262 -7.8564 -7.8564 -7.8517 -7.8517 -4.8616 -4.8616 -2.6341 -2.6341 -1.7739 -1.7739 -1.7546 -1.7546 -1.1566 -1.1566 -0.2150 -0.2150 0.0506 0.0506 0.0853 0.0853 2.0142 2.0142 2.0403 2.0403 2.5819 2.5819 2.6171 2.6171 3.7156 3.7156 5.8885 5.8885 5.9224 5.9224 6.5628 6.5628 7.6988 7.6988 k = 0.5000-0.2805 0.8086 ( 4176 PWs) bands (ev): -12.9166 -12.9166 -11.3316 -11.3316 -11.3276 -11.3276 -7.8561 -7.8561 -7.8538 -7.8538 -4.8540 -4.8540 -2.6346 -2.6346 -1.7739 -1.7739 -1.7593 -1.7593 -1.1453 -1.1453 -0.2149 -0.2149 0.0491 0.0491 0.0742 0.0742 2.0194 2.0194 2.0383 2.0383 2.5783 2.5783 2.6131 2.6131 3.7159 3.7159 5.8857 5.8857 5.9189 5.9189 6.5547 6.5547 7.6980 7.6980 k = 0.5000-0.2990 0.8157 ( 4180 PWs) bands (ev): -12.9159 -12.9159 -11.3322 -11.3322 -11.3283 -11.3283 -7.8561 -7.8561 -7.8549 -7.8549 -4.8493 -4.8493 -2.6348 -2.6348 -1.7747 -1.7747 -1.7613 -1.7613 -1.1382 -1.1382 -0.2149 -0.2149 0.0467 0.0467 0.0688 0.0688 2.0216 2.0216 2.0383 2.0383 2.5760 2.5760 2.6107 2.6107 3.7161 3.7161 5.8838 5.8838 5.9169 5.9169 6.5498 6.5498 7.6974 7.6974 k = 0.5000-0.3174 0.8228 ( 4182 PWs) bands (ev): -12.9157 -12.9157 -11.3324 -11.3324 -11.3285 -11.3285 -7.8562 -7.8562 -7.8551 -7.8551 -4.8478 -4.8478 -2.6349 -2.6349 -1.7752 -1.7752 -1.7619 -1.7619 -1.1358 -1.1358 -0.2149 -0.2149 0.0456 0.0456 0.0674 0.0674 2.0221 2.0221 2.0386 2.0386 2.5752 2.5752 2.6099 2.6099 3.7161 3.7161 5.8832 5.8832 5.9163 5.9163 6.5482 6.5482 7.6972 7.6972 Writing output data file S.save init_run : 0.57s CPU 1.21s WALL ( 1 calls) electrons : 149.40s CPU 153.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.23s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 149.39s CPU 153.36s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 286 calls) cegterg : 137.32s CPU 138.92s WALL ( 380 calls) Called by sum_band: Called by *egterg: h_psi : 92.19s CPU 93.44s WALL ( 6317 calls) s_psi : 5.70s CPU 5.70s WALL ( 6317 calls) g_psi : 0.15s CPU 0.17s WALL ( 5651 calls) cdiaghg : 36.98s CPU 37.55s WALL ( 5937 calls) cegterg:over : 4.12s CPU 4.16s WALL ( 5651 calls) cegterg:upda : 3.82s CPU 3.92s WALL ( 5651 calls) cegterg:last : 1.88s CPU 1.93s WALL ( 1143 calls) cdiaghg:chol : 2.15s CPU 2.16s WALL ( 5937 calls) cdiaghg:inve : 1.32s CPU 1.27s WALL ( 5937 calls) cdiaghg:para : 2.42s CPU 2.26s WALL ( 11874 calls) Called by h_psi: h_psi:vloc : 79.78s CPU 80.88s WALL ( 6317 calls) h_psi:vnl : 12.25s CPU 12.39s WALL ( 6317 calls) add_vuspsi : 6.72s CPU 6.79s WALL ( 6317 calls) General routines calbec : 5.51s CPU 5.58s WALL ( 6317 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 75.73s CPU 76.76s WALL ( 594464 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.21s CPU 0.17s WALL ( 572 calls) Parallel routines fft_scatter : 23.09s CPU 23.58s WALL ( 594487 calls) PWSCF : 2m41.74s CPU 3m 7.99s WALL This run was terminated on: 21:21:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=