Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:30 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: ./AgAsSe2.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 38 38 11 708 708 112 Max 39 39 12 712 712 115 Sum 1403 1403 411 25579 25579 4087 bravais-lattice index = 14 lattice parameter (alat) = 13.5271 a.u. unit-cell volume = 608.3988 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.527104 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.850438 celldm(5)= 0.850438 celldm(6)= 0.850438 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.850438 0.526075 0.000000 ) a(3) = ( 0.850438 0.241778 0.467225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.616570 -0.983654 ) b(2) = ( 0.000000 1.900868 -0.983654 ) b(3) = ( 0.000000 0.000000 2.140298 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 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= 311 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0106383 -0.0171976 -0.0104644), wk = 0.0032154 k( 3) = ( 0.0212766 -0.0343951 -0.0209288), wk = 0.0032154 k( 4) = ( 0.0319149 -0.0515927 -0.0313932), wk = 0.0032154 k( 5) = ( 0.0425532 -0.0687902 -0.0418576), wk = 0.0032154 k( 6) = ( 0.0531915 -0.0859878 -0.0523220), wk = 0.0032154 k( 7) = ( 0.0638298 -0.1031853 -0.0627864), wk = 0.0032154 k( 8) = ( 0.0744681 -0.1203829 -0.0732508), wk = 0.0032154 k( 9) = ( 0.0851064 -0.1375804 -0.0837152), wk = 0.0032154 k( 10) = ( 0.0957447 -0.1547780 -0.0941796), wk = 0.0032154 k( 11) = ( 0.1063830 -0.1719756 -0.1046440), wk = 0.0032154 k( 12) = ( 0.1170213 -0.1891731 -0.1151084), wk = 0.0032154 k( 13) = ( 0.1276596 -0.2063707 -0.1255728), wk = 0.0032154 k( 14) = ( 0.1382979 -0.2235682 -0.1360372), wk = 0.0032154 k( 15) = ( 0.1489362 -0.2407658 -0.1465016), wk = 0.0032154 k( 16) = ( 0.1595745 -0.2579633 -0.1569660), wk = 0.0032154 k( 17) = ( 0.1702128 -0.2751609 -0.1674304), wk = 0.0032154 k( 18) = ( 0.1808511 -0.2923584 -0.1778948), wk = 0.0032154 k( 19) = ( 0.1914894 -0.3095560 -0.1883592), wk = 0.0032154 k( 20) = ( 0.2021277 -0.3267536 -0.1988236), wk = 0.0032154 k( 21) = ( 0.2127660 -0.3439511 -0.2092880), wk = 0.0032154 k( 22) = ( 0.2234043 -0.3611487 -0.2197524), wk = 0.0032154 k( 23) = ( 0.2340425 -0.3783462 -0.2302168), wk = 0.0032154 k( 24) = ( 0.2446809 -0.3955438 -0.2406812), wk = 0.0032154 k( 25) = ( 0.2553191 -0.4127413 -0.2511457), wk = 0.0032154 k( 26) = ( 0.2659574 -0.4299389 -0.2616101), wk = 0.0032154 k( 27) = ( 0.2765957 -0.4471364 -0.2720744), wk = 0.0032154 k( 28) = ( 0.2872340 -0.4643340 -0.2825389), wk = 0.0032154 k( 29) = ( 0.2978723 -0.4815316 -0.2930033), wk = 0.0032154 k( 30) = ( 0.3085106 -0.4987291 -0.3034677), wk = 0.0032154 k( 31) = ( 0.3191489 -0.5159267 -0.3139321), wk = 0.0032154 k( 32) = ( 0.3297872 -0.5331242 -0.3243965), wk = 0.0032154 k( 33) = ( 0.3404255 -0.5503218 -0.3348609), wk = 0.0032154 k( 34) = ( 0.3510638 -0.5675193 -0.3453253), wk = 0.0032154 k( 35) = ( 0.3617021 -0.5847169 -0.3557897), wk = 0.0032154 k( 36) = ( 0.3723404 -0.6019145 -0.3662541), wk = 0.0032154 k( 37) = ( 0.3829787 -0.6191120 -0.3767185), wk = 0.0032154 k( 38) = ( 0.3936170 -0.6363096 -0.3871829), wk = 0.0032154 k( 39) = ( 0.4042553 -0.6535071 -0.3976473), wk = 0.0032154 k( 40) = ( 0.4148936 -0.6707047 -0.4081117), wk = 0.0032154 k( 41) = ( 0.4255319 -0.6879022 -0.4185761), wk = 0.0032154 k( 42) = ( 0.4361702 -0.7050998 -0.4290405), wk = 0.0032154 k( 43) = ( 0.4468085 -0.7222973 -0.4395049), wk = 0.0032154 k( 44) = ( 0.4574468 -0.7394949 -0.4499693), wk = 0.0032154 k( 45) = ( 0.4680851 -0.7566925 -0.4604337), wk = 0.0032154 k( 46) = ( 0.4787234 -0.7738900 -0.4708981), wk = 0.0032154 k( 47) = ( 0.4893617 -0.7910876 -0.4813625), wk = 0.0032154 k( 48) = ( 0.5000000 -0.8082851 -0.4918269), wk = 0.0032154 k( 49) = ( 0.5000000 -0.8082851 -0.4918269), wk = 0.0032154 k( 50) = ( 0.5000000 -0.7965552 -0.5111043), wk = 0.0032154 k( 51) = ( 0.5000000 -0.7848252 -0.5303817), wk = 0.0032154 k( 52) = ( 0.5000000 -0.7730953 -0.5496591), wk = 0.0032154 k( 53) = ( 0.5000000 -0.7613653 -0.5689365), wk = 0.0032154 k( 54) = ( 0.5000000 -0.7496354 -0.5882139), wk = 0.0032154 k( 55) = ( 0.5000000 -0.7379054 -0.6074913), wk = 0.0032154 k( 56) = ( 0.5000000 -0.7261755 -0.6267687), wk = 0.0032154 k( 57) = ( 0.5000000 -0.7144455 -0.6460461), wk = 0.0032154 k( 58) = ( 0.5000000 -0.7027156 -0.6653235), wk = 0.0032154 k( 59) = ( 0.5000000 -0.6909856 -0.6846009), wk = 0.0032154 k( 60) = ( 0.5000000 -0.6792557 -0.7038783), wk = 0.0032154 k( 61) = ( 0.5000000 -0.6675257 -0.7231557), wk = 0.0032154 k( 62) = ( 0.5000000 -0.6557958 -0.7424331), wk = 0.0032154 k( 63) = ( 0.5000000 -0.6440658 -0.7617105), wk = 0.0032154 k( 64) = ( 0.5000000 -0.6323359 -0.7809879), wk = 0.0032154 k( 65) = ( 0.5000000 -0.6206059 -0.8002653), wk = 0.0032154 k( 66) = ( 0.5000000 -0.6088760 -0.8195427), wk = 0.0032154 k( 67) = ( 0.5000000 -0.5971460 -0.8388201), wk = 0.0032154 k( 68) = ( 0.5000000 -0.5854161 -0.8580975), wk = 0.0032154 k( 69) = ( 0.5000000 -0.5736861 -0.8773749), wk = 0.0032154 k( 70) = ( 0.5000000 -0.5619562 -0.8966522), wk = 0.0032154 k( 71) = ( 0.5000000 -0.5502263 -0.9159296), wk = 0.0032154 k( 72) = ( 0.5000000 -0.5384963 -0.9352070), wk = 0.0032154 k( 73) = ( 0.5000000 -0.5267664 -0.9544845), wk = 0.0032154 k( 74) = ( 0.5000000 -0.5150364 -0.9737619), wk = 0.0032154 k( 75) = ( 0.5000000 -0.5033065 -0.9930392), wk = 0.0032154 k( 76) = ( 0.5000000 -0.4915765 -1.0123166), wk = 0.0032154 k( 77) = ( 0.5000000 -0.4798466 -1.0315940), wk = 0.0032154 k( 78) = ( 0.5000000 -0.4681166 -1.0508714), wk = 0.0032154 k( 79) = ( 0.5000000 -0.4563867 -1.0701488), wk = 0.0032154 k( 80) = ( 0.8148749 -0.3668684 -0.8971587), wk = 0.0032154 k( 81) = ( 0.8087009 -0.3568877 -0.8778714), wk = 0.0032154 k( 82) = ( 0.8025268 -0.3469070 -0.8585841), wk = 0.0032154 k( 83) = ( 0.7963528 -0.3369262 -0.8392968), wk = 0.0032154 k( 84) = ( 0.7901788 -0.3269455 -0.8200094), wk = 0.0032154 k( 85) = ( 0.7840048 -0.3169648 -0.8007221), wk = 0.0032154 k( 86) = ( 0.7778308 -0.3069840 -0.7814348), wk = 0.0032154 k( 87) = ( 0.7716568 -0.2970033 -0.7621475), wk = 0.0032154 k( 88) = ( 0.7654827 -0.2870226 -0.7428601), wk = 0.0032154 k( 89) = ( 0.7593087 -0.2770418 -0.7235728), wk = 0.0032154 k( 90) = ( 0.7531347 -0.2670611 -0.7042854), wk = 0.0032154 k( 91) = ( 0.7469607 -0.2570804 -0.6849981), wk = 0.0032154 k( 92) = ( 0.7407867 -0.2470996 -0.6657108), wk = 0.0032154 k( 93) = ( 0.7346126 -0.2371189 -0.6464235), wk = 0.0032154 k( 94) = ( 0.7284386 -0.2271382 -0.6271362), wk = 0.0032154 k( 95) = ( 0.7222646 -0.2171574 -0.6078488), wk = 0.0032154 k( 96) = ( 0.7160906 -0.2071767 -0.5885615), wk = 0.0032154 k( 97) = ( 0.7099166 -0.1971960 -0.5692742), wk = 0.0032154 k( 98) = ( 0.7037426 -0.1872153 -0.5499868), wk = 0.0032154 k( 99) = ( 0.6975685 -0.1772345 -0.5306995), wk = 0.0032154 k( 100) = ( 0.6913945 -0.1672538 -0.5114122), wk = 0.0032154 k( 101) = ( 0.6852205 -0.1572731 -0.4921248), wk = 0.0032154 k( 102) = ( 0.6790465 -0.1472923 -0.4728375), wk = 0.0032154 k( 103) = ( 0.6728725 -0.1373116 -0.4535502), wk = 0.0032154 k( 104) = ( 0.6666985 -0.1273309 -0.4342629), wk = 0.0032154 k( 105) = ( 0.6605244 -0.1173501 -0.4149755), wk = 0.0032154 k( 106) = ( 0.6543504 -0.1073694 -0.3956882), wk = 0.0032154 k( 107) = ( 0.6481764 -0.0973887 -0.3764009), wk = 0.0032154 k( 108) = ( 0.6420024 -0.0874079 -0.3571135), wk = 0.0032154 k( 109) = ( 0.6358284 -0.0774272 -0.3378262), wk = 0.0032154 k( 110) = ( 0.6296544 -0.0674465 -0.3185389), wk = 0.0032154 k( 111) = ( 0.6234803 -0.0574657 -0.2992515), wk = 0.0032154 k( 112) = ( 0.6173063 -0.0474850 -0.2799642), wk = 0.0032154 k( 113) = ( 0.6111323 -0.0375043 -0.2606769), wk = 0.0032154 k( 114) = ( 0.6049583 -0.0275235 -0.2413896), wk = 0.0032154 k( 115) = ( 0.5987843 -0.0175428 -0.2221022), wk = 0.0032154 k( 116) = ( 0.5926103 -0.0075621 -0.2028149), wk = 0.0032154 k( 117) = ( 0.5864362 0.0024187 -0.1835276), wk = 0.0032154 k( 118) = ( 0.5802622 0.0123994 -0.1642402), wk = 0.0032154 k( 119) = ( 0.5740882 0.0223801 -0.1449529), wk = 0.0032154 k( 120) = ( 0.5679142 0.0323608 -0.1256656), wk = 0.0032154 k( 121) = ( 0.5617402 0.0423416 -0.1063783), wk = 0.0032154 k( 122) = ( 0.5555661 0.0523223 -0.0870909), wk = 0.0032154 k( 123) = ( 0.5493921 0.0623030 -0.0678036), wk = 0.0032154 k( 124) = ( 0.5432181 0.0722838 -0.0485163), wk = 0.0032154 k( 125) = ( 0.5370441 0.0822645 -0.0292289), wk = 0.0032154 k( 126) = ( 0.5308701 0.0922453 -0.0099416), wk = 0.0032154 k( 127) = ( 0.5246961 0.1022260 0.0093457), wk = 0.0032154 k( 128) = ( 0.5185220 0.1122067 0.0286331), wk = 0.0032154 k( 129) = ( 0.5123480 0.1221874 0.0479204), wk = 0.0032154 k( 130) = ( 0.5061740 0.1321682 0.0672077), wk = 0.0032154 k( 131) = ( 0.5000000 0.1421489 0.0864950), wk = 0.0032154 k( 132) = ( 0.5000000 0.1421489 0.0864950), wk = 0.0032154 k( 133) = ( 0.4791667 0.1362260 0.0828911), wk = 0.0032154 k( 134) = ( 0.4583333 0.1303032 0.0792871), wk = 0.0032154 k( 135) = ( 0.4375000 0.1243803 0.0756832), wk = 0.0032154 k( 136) = ( 0.4166667 0.1184574 0.0720792), wk = 0.0032154 k( 137) = ( 0.3958333 0.1125345 0.0684752), wk = 0.0032154 k( 138) = ( 0.3750000 0.1066117 0.0648713), wk = 0.0032154 k( 139) = ( 0.3541667 0.1006888 0.0612673), wk = 0.0032154 k( 140) = ( 0.3333333 0.0947659 0.0576634), wk = 0.0032154 k( 141) = ( 0.3125000 0.0888431 0.0540594), wk = 0.0032154 k( 142) = ( 0.2916667 0.0829202 0.0504554), wk = 0.0032154 k( 143) = ( 0.2708333 0.0769973 0.0468515), wk = 0.0032154 k( 144) = ( 0.2500000 0.0710745 0.0432475), wk = 0.0032154 k( 145) = ( 0.2291667 0.0651516 0.0396436), wk = 0.0032154 k( 146) = ( 0.2083333 0.0592287 0.0360396), wk = 0.0032154 k( 147) = ( 0.1875000 0.0533058 0.0324356), wk = 0.0032154 k( 148) = ( 0.1666667 0.0473830 0.0288317), wk = 0.0032154 k( 149) = ( 0.1458333 0.0414601 0.0252277), wk = 0.0032154 k( 150) = ( 0.1250000 0.0355372 0.0216238), wk = 0.0032154 k( 151) = ( 0.1041667 0.0296144 0.0180198), wk = 0.0032154 k( 152) = ( 0.0833333 0.0236915 0.0144158), wk = 0.0032154 k( 153) = ( 0.0625000 0.0177686 0.0108119), wk = 0.0032154 k( 154) = ( 0.0416667 0.0118457 0.0072079), wk = 0.0032154 k( 155) = ( 0.0208333 0.0059229 0.0036040), wk = 0.0032154 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 158) = ( 0.0062284 -0.0100687 -0.0194573), wk = 0.0032154 k( 159) = ( 0.0124568 -0.0201373 -0.0389145), wk = 0.0032154 k( 160) = ( 0.0186852 -0.0302060 -0.0583718), wk = 0.0032154 k( 161) = ( 0.0249136 -0.0402746 -0.0778290), wk = 0.0032154 k( 162) = ( 0.0311421 -0.0503433 -0.0972863), wk = 0.0032154 k( 163) = ( 0.0373705 -0.0604120 -0.1167435), wk = 0.0032154 k( 164) = ( 0.0435989 -0.0704806 -0.1362008), wk = 0.0032154 k( 165) = ( 0.0498273 -0.0805493 -0.1556580), wk = 0.0032154 k( 166) = ( 0.0560557 -0.0906180 -0.1751153), wk = 0.0032154 k( 167) = ( 0.0622841 -0.1006866 -0.1945725), wk = 0.0032154 k( 168) = ( 0.0685125 -0.1107553 -0.2140298), wk = 0.0032154 k( 169) = ( 0.0747409 -0.1208239 -0.2334870), wk = 0.0032154 k( 170) = ( 0.0809693 -0.1308926 -0.2529443), wk = 0.0032154 k( 171) = ( 0.0871977 -0.1409613 -0.2724015), wk = 0.0032154 k( 172) = ( 0.0934261 -0.1510299 -0.2918588), wk = 0.0032154 k( 173) = ( 0.0996546 -0.1610986 -0.3113160), wk = 0.0032154 k( 174) = ( 0.1058830 -0.1711673 -0.3307733), wk = 0.0032154 k( 175) = ( 0.1121114 -0.1812359 -0.3502305), wk = 0.0032154 k( 176) = ( 0.1183398 -0.1913046 -0.3696878), wk = 0.0032154 k( 177) = ( 0.1245682 -0.2013733 -0.3891450), wk = 0.0032154 k( 178) = ( 0.1307966 -0.2114419 -0.4086023), wk = 0.0032154 k( 179) = ( 0.1370250 -0.2215106 -0.4280595), wk = 0.0032154 k( 180) = ( 0.1432534 -0.2315792 -0.4475168), wk = 0.0032154 k( 181) = ( 0.1494818 -0.2416479 -0.4669740), wk = 0.0032154 k( 182) = ( 0.1557103 -0.2517166 -0.4864313), wk = 0.0032154 k( 183) = ( 0.1619387 -0.2617852 -0.5058885), wk = 0.0032154 k( 184) = ( 0.1681671 -0.2718539 -0.5253458), wk = 0.0032154 k( 185) = ( 0.1743955 -0.2819226 -0.5448030), wk = 0.0032154 k( 186) = ( 0.1806239 -0.2919912 -0.5642603), wk = 0.0032154 k( 187) = ( 0.1868523 -0.3020599 -0.5837175), wk = 0.0032154 k( 188) = ( 0.1930807 -0.3121285 -0.6031748), wk = 0.0032154 k( 189) = ( 0.1993091 -0.3221972 -0.6226320), wk = 0.0032154 k( 190) = ( 0.2055375 -0.3322659 -0.6420893), wk = 0.0032154 k( 191) = ( 0.2117660 -0.3423345 -0.6615466), wk = 0.0032154 k( 192) = ( 0.2179944 -0.3524032 -0.6810038), wk = 0.0032154 k( 193) = ( 0.2242228 -0.3624719 -0.7004611), wk = 0.0032154 k( 194) = ( 0.2304512 -0.3725405 -0.7199183), wk = 0.0032154 k( 195) = ( 0.2366796 -0.3826092 -0.7393756), wk = 0.0032154 k( 196) = ( 0.2429080 -0.3926778 -0.7588328), wk = 0.0032154 k( 197) = ( 0.2491364 -0.4027465 -0.7782901), wk = 0.0032154 k( 198) = ( 0.2553648 -0.4128152 -0.7977473), wk = 0.0032154 k( 199) = ( 0.2615932 -0.4228838 -0.8172046), wk = 0.0032154 k( 200) = ( 0.2678216 -0.4329525 -0.8366618), wk = 0.0032154 k( 201) = ( 0.2740500 -0.4430212 -0.8561191), wk = 0.0032154 k( 202) = ( 0.2802785 -0.4530898 -0.8755763), wk = 0.0032154 k( 203) = ( 0.2865069 -0.4631585 -0.8950336), wk = 0.0032154 k( 204) = ( 0.2927353 -0.4732272 -0.9144908), wk = 0.0032154 k( 205) = ( 0.2989637 -0.4832958 -0.9339481), wk = 0.0032154 k( 206) = ( 0.3051921 -0.4933645 -0.9534053), wk = 0.0032154 k( 207) = ( 0.3114205 -0.5034331 -0.9728626), wk = 0.0032154 k( 208) = ( 0.3176489 -0.5135018 -0.9923198), wk = 0.0032154 k( 209) = ( 0.3238773 -0.5235705 -1.0117771), wk = 0.0032154 k( 210) = ( 0.3301057 -0.5336391 -1.0312343), wk = 0.0032154 k( 211) = ( 0.3363342 -0.5437078 -1.0506916), wk = 0.0032154 k( 212) = ( 0.3425626 -0.5537765 -1.0701488), wk = 0.0032154 k( 213) = ( 0.6574374 -0.4116275 -0.9836538), wk = 0.0032154 k( 214) = ( 0.6513821 -0.3903285 -0.9836538), wk = 0.0032154 k( 215) = ( 0.6453269 -0.3690294 -0.9836538), wk = 0.0032154 k( 216) = ( 0.6392716 -0.3477302 -0.9836538), wk = 0.0032154 k( 217) = ( 0.6332163 -0.3264312 -0.9836538), wk = 0.0032154 k( 218) = ( 0.6271610 -0.3051321 -0.9836538), wk = 0.0032154 k( 219) = ( 0.6211057 -0.2838330 -0.9836538), wk = 0.0032154 k( 220) = ( 0.6150504 -0.2625339 -0.9836538), wk = 0.0032154 k( 221) = ( 0.6089952 -0.2412348 -0.9836538), wk = 0.0032154 k( 222) = ( 0.6029399 -0.2199357 -0.9836538), wk = 0.0032154 k( 223) = ( 0.5968846 -0.1986366 -0.9836538), wk = 0.0032154 k( 224) = ( 0.5908293 -0.1773375 -0.9836538), wk = 0.0032154 k( 225) = ( 0.5847740 -0.1560384 -0.9836538), wk = 0.0032154 k( 226) = ( 0.5787187 -0.1347393 -0.9836538), wk = 0.0032154 k( 227) = ( 0.5726634 -0.1134402 -0.9836538), wk = 0.0032154 k( 228) = ( 0.5666081 -0.0921411 -0.9836538), wk = 0.0032154 k( 229) = ( 0.5605529 -0.0708420 -0.9836538), wk = 0.0032154 k( 230) = ( 0.5544976 -0.0495429 -0.9836538), wk = 0.0032154 k( 231) = ( 0.5484423 -0.0282439 -0.9836538), wk = 0.0032154 k( 232) = ( 0.5423870 -0.0069448 -0.9836538), wk = 0.0032154 k( 233) = ( 0.5363317 0.0143543 -0.9836538), wk = 0.0032154 k( 234) = ( 0.5302764 0.0356534 -0.9836538), wk = 0.0032154 k( 235) = ( 0.5242211 0.0569525 -0.9836538), wk = 0.0032154 k( 236) = ( 0.5181659 0.0782516 -0.9836538), wk = 0.0032154 k( 237) = ( 0.5121106 0.0995507 -0.9836538), wk = 0.0032154 k( 238) = ( 0.5060553 0.1208498 -0.9836538), wk = 0.0032154 k( 239) = ( 0.5000000 0.1421489 -0.9836538), wk = 0.0032154 k( 240) = ( 0.5000000 0.1421489 -0.9836538), wk = 0.0032154 k( 241) = ( 0.5174931 0.1471221 -0.9740432), wk = 0.0032154 k( 242) = ( 0.5349861 0.1520954 -0.9644327), wk = 0.0032154 k( 243) = ( 0.5524791 0.1570686 -0.9548221), wk = 0.0032154 k( 244) = ( 0.5699722 0.1620418 -0.9452115), wk = 0.0032154 k( 245) = ( 0.5874652 0.1670151 -0.9356010), wk = 0.0032154 k( 246) = ( 0.6049583 0.1719883 -0.9259904), wk = 0.0032154 k( 247) = ( 0.6224513 0.1769616 -0.9163799), wk = 0.0032154 k( 248) = ( 0.6399444 0.1819348 -0.9067693), wk = 0.0032154 k( 249) = ( 0.6574374 0.1869080 -0.8971587), wk = 0.0032154 k( 250) = ( 0.6574374 0.1869080 -0.8971587), wk = 0.0032154 k( 251) = ( 0.6538593 0.1858908 -0.8748030), wk = 0.0032154 k( 252) = ( 0.6502812 0.1848735 -0.8524472), wk = 0.0032154 k( 253) = ( 0.6467031 0.1838563 -0.8300914), wk = 0.0032154 k( 254) = ( 0.6431249 0.1828390 -0.8077357), wk = 0.0032154 k( 255) = ( 0.6395468 0.1818218 -0.7853799), wk = 0.0032154 k( 256) = ( 0.6359687 0.1808045 -0.7630241), wk = 0.0032154 k( 257) = ( 0.6323906 0.1797873 -0.7406684), wk = 0.0032154 k( 258) = ( 0.6288124 0.1787700 -0.7183126), wk = 0.0032154 k( 259) = ( 0.6252343 0.1777527 -0.6959568), wk = 0.0032154 k( 260) = ( 0.6216562 0.1767355 -0.6736011), wk = 0.0032154 k( 261) = ( 0.6180781 0.1757182 -0.6512453), wk = 0.0032154 k( 262) = ( 0.6145000 0.1747010 -0.6288895), wk = 0.0032154 k( 263) = ( 0.6109218 0.1736837 -0.6065338), wk = 0.0032154 k( 264) = ( 0.6073437 0.1726665 -0.5841780), wk = 0.0032154 k( 265) = ( 0.6037656 0.1716492 -0.5618222), wk = 0.0032154 k( 266) = ( 0.6001875 0.1706320 -0.5394665), wk = 0.0032154 k( 267) = ( 0.5966093 0.1696147 -0.5171107), wk = 0.0032154 k( 268) = ( 0.5930312 0.1685975 -0.4947549), wk = 0.0032154 k( 269) = ( 0.5894531 0.1675802 -0.4723992), wk = 0.0032154 k( 270) = ( 0.5858750 0.1665630 -0.4500434), wk = 0.0032154 k( 271) = ( 0.5822968 0.1655457 -0.4276876), wk = 0.0032154 k( 272) = ( 0.5787187 0.1645285 -0.4053319), wk = 0.0032154 k( 273) = ( 0.5751406 0.1635112 -0.3829761), wk = 0.0032154 k( 274) = ( 0.5715625 0.1624940 -0.3606203), wk = 0.0032154 k( 275) = ( 0.5679844 0.1614767 -0.3382646), wk = 0.0032154 k( 276) = ( 0.5644062 0.1604595 -0.3159088), wk = 0.0032154 k( 277) = ( 0.5608281 0.1594422 -0.2935530), wk = 0.0032154 k( 278) = ( 0.5572500 0.1584249 -0.2711973), wk = 0.0032154 k( 279) = ( 0.5536718 0.1574077 -0.2488415), wk = 0.0032154 k( 280) = ( 0.5500937 0.1563904 -0.2264857), wk = 0.0032154 k( 281) = ( 0.5465156 0.1553732 -0.2041299), wk = 0.0032154 k( 282) = ( 0.5429375 0.1543559 -0.1817742), wk = 0.0032154 k( 283) = ( 0.5393594 0.1533387 -0.1594184), wk = 0.0032154 k( 284) = ( 0.5357812 0.1523214 -0.1370626), wk = 0.0032154 k( 285) = ( 0.5322031 0.1513042 -0.1147069), wk = 0.0032154 k( 286) = ( 0.5286250 0.1502869 -0.0923511), wk = 0.0032154 k( 287) = ( 0.5250469 0.1492697 -0.0699953), wk = 0.0032154 k( 288) = ( 0.5214687 0.1482524 -0.0476396), wk = 0.0032154 k( 289) = ( 0.5178906 0.1472352 -0.0252838), wk = 0.0032154 k( 290) = ( 0.5143125 0.1462179 -0.0029280), wk = 0.0032154 k( 291) = ( 0.5107344 0.1452007 0.0194277), wk = 0.0032154 k( 292) = ( 0.5071562 0.1441834 0.0417835), wk = 0.0032154 k( 293) = ( 0.5035781 0.1431662 0.0641393), wk = 0.0032154 k( 294) = ( 0.5000000 0.1421489 0.0864950), wk = 0.0032154 k( 295) = ( 0.5000000 -0.8082851 -0.4918269), wk = 0.0032154 k( 296) = ( 0.5196797 -0.7994008 -0.4864210), wk = 0.0032154 k( 297) = ( 0.5393594 -0.7905165 -0.4810150), wk = 0.0032154 k( 298) = ( 0.5590390 -0.7816322 -0.4756091), wk = 0.0032154 k( 299) = ( 0.5787187 -0.7727479 -0.4702031), wk = 0.0032154 k( 300) = ( 0.5983984 -0.7638636 -0.4647972), wk = 0.0032154 k( 301) = ( 0.6180781 -0.7549793 -0.4593913), wk = 0.0032154 k( 302) = ( 0.6377578 -0.7460950 -0.4539853), wk = 0.0032154 k( 303) = ( 0.6574374 -0.7372107 -0.4485794), wk = 0.0032154 k( 304) = ( 0.6771171 -0.7283264 -0.4431734), wk = 0.0032154 k( 305) = ( 0.6967968 -0.7194421 -0.4377675), wk = 0.0032154 k( 306) = ( 0.7164765 -0.7105577 -0.4323616), wk = 0.0032154 k( 307) = ( 0.7361562 -0.7016734 -0.4269556), wk = 0.0032154 k( 308) = ( 0.7558358 -0.6927891 -0.4215497), wk = 0.0032154 k( 309) = ( 0.7755155 -0.6839048 -0.4161437), wk = 0.0032154 k( 310) = ( 0.7951952 -0.6750205 -0.4107378), wk = 0.0032154 k( 311) = ( 0.8148749 -0.6661362 -0.4053318), wk = 0.0032154 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0106383 0.0000000 0.0000000), wk = 0.0032154 k( 3) = ( 0.0212766 0.0000000 0.0000000), wk = 0.0032154 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0032154 k( 5) = ( 0.0425532 0.0000000 0.0000000), wk = 0.0032154 k( 6) = ( 0.0531915 0.0000000 0.0000000), wk = 0.0032154 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0032154 k( 8) = ( 0.0744681 -0.0000000 0.0000000), wk = 0.0032154 k( 9) = ( 0.0851064 0.0000000 0.0000000), wk = 0.0032154 k( 10) = ( 0.0957447 0.0000000 0.0000000), wk = 0.0032154 k( 11) = ( 0.1063830 0.0000000 0.0000000), wk = 0.0032154 k( 12) = ( 0.1170213 0.0000000 -0.0000000), wk = 0.0032154 k( 13) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0032154 k( 14) = ( 0.1382979 0.0000000 0.0000000), wk = 0.0032154 k( 15) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0032154 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0032154 k( 17) = ( 0.1702128 0.0000000 -0.0000000), wk = 0.0032154 k( 18) = ( 0.1808511 0.0000000 0.0000000), wk = 0.0032154 k( 19) = ( 0.1914894 0.0000000 0.0000000), wk = 0.0032154 k( 20) = ( 0.2021277 0.0000000 -0.0000000), wk = 0.0032154 k( 21) = ( 0.2127660 0.0000000 0.0000000), wk = 0.0032154 k( 22) = ( 0.2234043 0.0000000 0.0000000), wk = 0.0032154 k( 23) = ( 0.2340425 0.0000000 0.0000000), wk = 0.0032154 k( 24) = ( 0.2446809 0.0000000 0.0000000), wk = 0.0032154 k( 25) = ( 0.2553191 0.0000000 -0.0000000), wk = 0.0032154 k( 26) = ( 0.2659574 -0.0000000 -0.0000000), wk = 0.0032154 k( 27) = ( 0.2765957 0.0000000 0.0000000), wk = 0.0032154 k( 28) = ( 0.2872340 0.0000000 0.0000000), wk = 0.0032154 k( 29) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0032154 k( 30) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0032154 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0032154 k( 32) = ( 0.3297872 0.0000000 0.0000000), wk = 0.0032154 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0032154 k( 34) = ( 0.3510638 0.0000000 0.0000000), wk = 0.0032154 k( 35) = ( 0.3617021 0.0000000 -0.0000000), wk = 0.0032154 k( 36) = ( 0.3723404 -0.0000000 0.0000000), wk = 0.0032154 k( 37) = ( 0.3829787 0.0000000 0.0000000), wk = 0.0032154 k( 38) = ( 0.3936170 0.0000000 -0.0000000), wk = 0.0032154 k( 39) = ( 0.4042553 0.0000000 -0.0000000), wk = 0.0032154 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0032154 k( 41) = ( 0.4255319 0.0000000 0.0000000), wk = 0.0032154 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0032154 k( 43) = ( 0.4468085 0.0000000 0.0000000), wk = 0.0032154 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0032154 k( 45) = ( 0.4680851 0.0000000 -0.0000000), wk = 0.0032154 k( 46) = ( 0.4787234 -0.0000000 -0.0000000), wk = 0.0032154 k( 47) = ( 0.4893617 0.0000000 0.0000000), wk = 0.0032154 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032154 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032154 k( 50) = ( 0.5000000 0.0061708 -0.0061708), wk = 0.0032154 k( 51) = ( 0.5000000 0.0123417 -0.0123417), wk = 0.0032154 k( 52) = ( 0.5000000 0.0185125 -0.0185125), wk = 0.0032154 k( 53) = ( 0.5000000 0.0246833 -0.0246833), wk = 0.0032154 k( 54) = ( 0.5000000 0.0308542 -0.0308542), wk = 0.0032154 k( 55) = ( 0.5000000 0.0370250 -0.0370250), wk = 0.0032154 k( 56) = ( 0.5000000 0.0431959 -0.0431959), wk = 0.0032154 k( 57) = ( 0.5000000 0.0493667 -0.0493667), wk = 0.0032154 k( 58) = ( 0.5000000 0.0555375 -0.0555375), wk = 0.0032154 k( 59) = ( 0.5000000 0.0617084 -0.0617084), wk = 0.0032154 k( 60) = ( 0.5000000 0.0678792 -0.0678792), wk = 0.0032154 k( 61) = ( 0.5000000 0.0740501 -0.0740500), wk = 0.0032154 k( 62) = ( 0.5000000 0.0802209 -0.0802209), wk = 0.0032154 k( 63) = ( 0.5000000 0.0863917 -0.0863917), wk = 0.0032154 k( 64) = ( 0.5000000 0.0925626 -0.0925626), wk = 0.0032154 k( 65) = ( 0.5000000 0.0987334 -0.0987334), wk = 0.0032154 k( 66) = ( 0.5000000 0.1049042 -0.1049042), wk = 0.0032154 k( 67) = ( 0.5000000 0.1110751 -0.1110751), wk = 0.0032154 k( 68) = ( 0.5000000 0.1172459 -0.1172459), wk = 0.0032154 k( 69) = ( 0.5000000 0.1234168 -0.1234168), wk = 0.0032154 k( 70) = ( 0.5000000 0.1295876 -0.1295876), wk = 0.0032154 k( 71) = ( 0.5000000 0.1357584 -0.1357584), wk = 0.0032154 k( 72) = ( 0.5000000 0.1419293 -0.1419293), wk = 0.0032154 k( 73) = ( 0.5000000 0.1481001 -0.1481001), wk = 0.0032154 k( 74) = ( 0.5000000 0.1542710 -0.1542709), wk = 0.0032154 k( 75) = ( 0.5000000 0.1604418 -0.1604418), wk = 0.0032154 k( 76) = ( 0.5000000 0.1666126 -0.1666126), wk = 0.0032154 k( 77) = ( 0.5000000 0.1727835 -0.1727835), wk = 0.0032154 k( 78) = ( 0.5000000 0.1789543 -0.1789543), wk = 0.0032154 k( 79) = ( 0.5000000 0.1851251 -0.1851251), wk = 0.0032154 k( 80) = ( 0.8148749 0.5000000 0.1851251), wk = 0.0032154 k( 81) = ( 0.8087009 0.5000000 0.1912991), wk = 0.0032154 k( 82) = ( 0.8025268 0.5000000 0.1974732), wk = 0.0032154 k( 83) = ( 0.7963528 0.5000000 0.2036472), wk = 0.0032154 k( 84) = ( 0.7901788 0.5000000 0.2098212), wk = 0.0032154 k( 85) = ( 0.7840048 0.5000000 0.2159952), wk = 0.0032154 k( 86) = ( 0.7778308 0.5000000 0.2221692), wk = 0.0032154 k( 87) = ( 0.7716568 0.5000000 0.2283432), wk = 0.0032154 k( 88) = ( 0.7654827 0.5000000 0.2345173), wk = 0.0032154 k( 89) = ( 0.7593087 0.5000000 0.2406913), wk = 0.0032154 k( 90) = ( 0.7531347 0.5000000 0.2468653), wk = 0.0032154 k( 91) = ( 0.7469607 0.5000000 0.2530393), wk = 0.0032154 k( 92) = ( 0.7407867 0.5000000 0.2592133), wk = 0.0032154 k( 93) = ( 0.7346126 0.5000000 0.2653874), wk = 0.0032154 k( 94) = ( 0.7284386 0.5000000 0.2715614), wk = 0.0032154 k( 95) = ( 0.7222646 0.5000000 0.2777354), wk = 0.0032154 k( 96) = ( 0.7160906 0.5000000 0.2839094), wk = 0.0032154 k( 97) = ( 0.7099166 0.5000000 0.2900834), wk = 0.0032154 k( 98) = ( 0.7037426 0.5000000 0.2962574), wk = 0.0032154 k( 99) = ( 0.6975685 0.5000000 0.3024315), wk = 0.0032154 k( 100) = ( 0.6913945 0.5000000 0.3086055), wk = 0.0032154 k( 101) = ( 0.6852205 0.5000000 0.3147795), wk = 0.0032154 k( 102) = ( 0.6790465 0.5000000 0.3209535), wk = 0.0032154 k( 103) = ( 0.6728725 0.5000000 0.3271275), wk = 0.0032154 k( 104) = ( 0.6666985 0.5000000 0.3333015), wk = 0.0032154 k( 105) = ( 0.6605244 0.5000000 0.3394756), wk = 0.0032154 k( 106) = ( 0.6543504 0.5000000 0.3456496), wk = 0.0032154 k( 107) = ( 0.6481764 0.5000000 0.3518236), wk = 0.0032154 k( 108) = ( 0.6420024 0.5000000 0.3579976), wk = 0.0032154 k( 109) = ( 0.6358284 0.5000000 0.3641716), wk = 0.0032154 k( 110) = ( 0.6296544 0.5000000 0.3703456), wk = 0.0032154 k( 111) = ( 0.6234803 0.5000000 0.3765197), wk = 0.0032154 k( 112) = ( 0.6173063 0.5000000 0.3826937), wk = 0.0032154 k( 113) = ( 0.6111323 0.5000000 0.3888677), wk = 0.0032154 k( 114) = ( 0.6049583 0.5000000 0.3950417), wk = 0.0032154 k( 115) = ( 0.5987843 0.5000000 0.4012157), wk = 0.0032154 k( 116) = ( 0.5926103 0.5000000 0.4073897), wk = 0.0032154 k( 117) = ( 0.5864362 0.5000000 0.4135638), wk = 0.0032154 k( 118) = ( 0.5802622 0.5000000 0.4197378), wk = 0.0032154 k( 119) = ( 0.5740882 0.5000000 0.4259118), wk = 0.0032154 k( 120) = ( 0.5679142 0.5000000 0.4320858), wk = 0.0032154 k( 121) = ( 0.5617402 0.5000000 0.4382598), wk = 0.0032154 k( 122) = ( 0.5555661 0.5000000 0.4444338), wk = 0.0032154 k( 123) = ( 0.5493921 0.5000000 0.4506079), wk = 0.0032154 k( 124) = ( 0.5432181 0.5000000 0.4567819), wk = 0.0032154 k( 125) = ( 0.5370441 0.5000000 0.4629559), wk = 0.0032154 k( 126) = ( 0.5308701 0.5000000 0.4691299), wk = 0.0032154 k( 127) = ( 0.5246961 0.5000000 0.4753039), wk = 0.0032154 k( 128) = ( 0.5185220 0.5000000 0.4814779), wk = 0.0032154 k( 129) = ( 0.5123480 0.5000000 0.4876520), wk = 0.0032154 k( 130) = ( 0.5061740 0.5000000 0.4938260), wk = 0.0032154 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 133) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0032154 k( 134) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0032154 k( 135) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032154 k( 136) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0032154 k( 137) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0032154 k( 138) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032154 k( 139) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0032154 k( 140) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032154 k( 141) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032154 k( 142) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0032154 k( 143) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0032154 k( 144) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032154 k( 145) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0032154 k( 146) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0032154 k( 147) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032154 k( 148) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032154 k( 149) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0032154 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032154 k( 151) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0032154 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0032154 k( 153) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032154 k( 154) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0032154 k( 155) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0032154 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 158) = ( 0.0062284 0.0000000 -0.0062284), wk = 0.0032154 k( 159) = ( 0.0124568 0.0000000 -0.0124568), wk = 0.0032154 k( 160) = ( 0.0186852 0.0000000 -0.0186852), wk = 0.0032154 k( 161) = ( 0.0249136 0.0000000 -0.0249136), wk = 0.0032154 k( 162) = ( 0.0311421 -0.0000000 -0.0311420), wk = 0.0032154 k( 163) = ( 0.0373705 0.0000000 -0.0373705), wk = 0.0032154 k( 164) = ( 0.0435989 0.0000000 -0.0435989), wk = 0.0032154 k( 165) = ( 0.0498273 0.0000000 -0.0498273), wk = 0.0032154 k( 166) = ( 0.0560557 0.0000000 -0.0560557), wk = 0.0032154 k( 167) = ( 0.0622841 -0.0000000 -0.0622841), wk = 0.0032154 k( 168) = ( 0.0685125 0.0000000 -0.0685125), wk = 0.0032154 k( 169) = ( 0.0747409 0.0000000 -0.0747409), wk = 0.0032154 k( 170) = ( 0.0809693 0.0000000 -0.0809693), wk = 0.0032154 k( 171) = ( 0.0871977 0.0000000 -0.0871977), wk = 0.0032154 k( 172) = ( 0.0934261 0.0000000 -0.0934261), wk = 0.0032154 k( 173) = ( 0.0996546 0.0000000 -0.0996546), wk = 0.0032154 k( 174) = ( 0.1058830 0.0000000 -0.1058830), wk = 0.0032154 k( 175) = ( 0.1121114 0.0000000 -0.1121114), wk = 0.0032154 k( 176) = ( 0.1183398 0.0000000 -0.1183398), wk = 0.0032154 k( 177) = ( 0.1245682 0.0000000 -0.1245682), wk = 0.0032154 k( 178) = ( 0.1307966 0.0000000 -0.1307966), wk = 0.0032154 k( 179) = ( 0.1370250 0.0000000 -0.1370250), wk = 0.0032154 k( 180) = ( 0.1432534 0.0000000 -0.1432534), wk = 0.0032154 k( 181) = ( 0.1494818 0.0000000 -0.1494818), wk = 0.0032154 k( 182) = ( 0.1557103 0.0000000 -0.1557103), wk = 0.0032154 k( 183) = ( 0.1619387 -0.0000000 -0.1619387), wk = 0.0032154 k( 184) = ( 0.1681671 0.0000000 -0.1681671), wk = 0.0032154 k( 185) = ( 0.1743955 0.0000000 -0.1743955), wk = 0.0032154 k( 186) = ( 0.1806239 0.0000000 -0.1806239), wk = 0.0032154 k( 187) = ( 0.1868523 0.0000000 -0.1868523), wk = 0.0032154 k( 188) = ( 0.1930807 -0.0000000 -0.1930807), wk = 0.0032154 k( 189) = ( 0.1993091 0.0000000 -0.1993091), wk = 0.0032154 k( 190) = ( 0.2055375 -0.0000000 -0.2055375), wk = 0.0032154 k( 191) = ( 0.2117660 0.0000000 -0.2117659), wk = 0.0032154 k( 192) = ( 0.2179944 -0.0000000 -0.2179944), wk = 0.0032154 k( 193) = ( 0.2242228 -0.0000000 -0.2242228), wk = 0.0032154 k( 194) = ( 0.2304512 0.0000000 -0.2304512), wk = 0.0032154 k( 195) = ( 0.2366796 -0.0000000 -0.2366796), wk = 0.0032154 k( 196) = ( 0.2429080 0.0000000 -0.2429080), wk = 0.0032154 k( 197) = ( 0.2491364 0.0000000 -0.2491364), wk = 0.0032154 k( 198) = ( 0.2553648 0.0000000 -0.2553648), wk = 0.0032154 k( 199) = ( 0.2615932 0.0000000 -0.2615932), wk = 0.0032154 k( 200) = ( 0.2678216 0.0000000 -0.2678216), wk = 0.0032154 k( 201) = ( 0.2740500 0.0000000 -0.2740500), wk = 0.0032154 k( 202) = ( 0.2802785 0.0000000 -0.2802785), wk = 0.0032154 k( 203) = ( 0.2865069 0.0000000 -0.2865069), wk = 0.0032154 k( 204) = ( 0.2927353 0.0000000 -0.2927353), wk = 0.0032154 k( 205) = ( 0.2989637 0.0000000 -0.2989637), wk = 0.0032154 k( 206) = ( 0.3051921 -0.0000000 -0.3051921), wk = 0.0032154 k( 207) = ( 0.3114205 0.0000000 -0.3114205), wk = 0.0032154 k( 208) = ( 0.3176489 0.0000000 -0.3176489), wk = 0.0032154 k( 209) = ( 0.3238773 -0.0000000 -0.3238773), wk = 0.0032154 k( 210) = ( 0.3301057 0.0000000 -0.3301057), wk = 0.0032154 k( 211) = ( 0.3363342 0.0000000 -0.3363342), wk = 0.0032154 k( 212) = ( 0.3425626 -0.0000000 -0.3425626), wk = 0.0032154 k( 213) = ( 0.6574374 0.3425626 0.0000000), wk = 0.0032154 k( 214) = ( 0.6513821 0.3486179 0.0000000), wk = 0.0032154 k( 215) = ( 0.6453269 0.3546731 -0.0000000), wk = 0.0032154 k( 216) = ( 0.6392716 0.3607284 0.0000000), wk = 0.0032154 k( 217) = ( 0.6332163 0.3667837 0.0000000), wk = 0.0032154 k( 218) = ( 0.6271610 0.3728390 -0.0000000), wk = 0.0032154 k( 219) = ( 0.6211057 0.3788943 0.0000000), wk = 0.0032154 k( 220) = ( 0.6150504 0.3849496 -0.0000000), wk = 0.0032154 k( 221) = ( 0.6089952 0.3910049 0.0000000), wk = 0.0032154 k( 222) = ( 0.6029399 0.3970601 0.0000000), wk = 0.0032154 k( 223) = ( 0.5968846 0.4031154 0.0000000), wk = 0.0032154 k( 224) = ( 0.5908293 0.4091707 0.0000000), wk = 0.0032154 k( 225) = ( 0.5847740 0.4152260 0.0000000), wk = 0.0032154 k( 226) = ( 0.5787187 0.4212813 0.0000000), wk = 0.0032154 k( 227) = ( 0.5726634 0.4273366 0.0000000), wk = 0.0032154 k( 228) = ( 0.5666081 0.4333919 0.0000000), wk = 0.0032154 k( 229) = ( 0.5605529 0.4394471 -0.0000000), wk = 0.0032154 k( 230) = ( 0.5544976 0.4455024 -0.0000000), wk = 0.0032154 k( 231) = ( 0.5484423 0.4515577 0.0000000), wk = 0.0032154 k( 232) = ( 0.5423870 0.4576130 0.0000000), wk = 0.0032154 k( 233) = ( 0.5363317 0.4636683 0.0000000), wk = 0.0032154 k( 234) = ( 0.5302764 0.4697236 -0.0000000), wk = 0.0032154 k( 235) = ( 0.5242211 0.4757789 0.0000000), wk = 0.0032154 k( 236) = ( 0.5181659 0.4818341 0.0000000), wk = 0.0032154 k( 237) = ( 0.5121106 0.4878894 0.0000000), wk = 0.0032154 k( 238) = ( 0.5060553 0.4939447 0.0000000), wk = 0.0032154 k( 239) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 240) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 241) = ( 0.5174931 0.5174931 0.0205695), wk = 0.0032154 k( 242) = ( 0.5349861 0.5349861 0.0411389), wk = 0.0032154 k( 243) = ( 0.5524791 0.5524791 0.0617084), wk = 0.0032154 k( 244) = ( 0.5699722 0.5699722 0.0822778), wk = 0.0032154 k( 245) = ( 0.5874652 0.5874652 0.1028473), wk = 0.0032154 k( 246) = ( 0.6049583 0.6049583 0.1234168), wk = 0.0032154 k( 247) = ( 0.6224513 0.6224513 0.1439862), wk = 0.0032154 k( 248) = ( 0.6399444 0.6399444 0.1645557), wk = 0.0032154 k( 249) = ( 0.6574374 0.6574374 0.1851251), wk = 0.0032154 k( 250) = ( 0.6574374 0.6574374 0.1851251), wk = 0.0032154 k( 251) = ( 0.6538593 0.6538593 0.1922814), wk = 0.0032154 k( 252) = ( 0.6502812 0.6502812 0.1994376), wk = 0.0032154 k( 253) = ( 0.6467031 0.6467031 0.2065939), wk = 0.0032154 k( 254) = ( 0.6431249 0.6431249 0.2137501), wk = 0.0032154 k( 255) = ( 0.6395468 0.6395468 0.2209064), wk = 0.0032154 k( 256) = ( 0.6359687 0.6359687 0.2280626), wk = 0.0032154 k( 257) = ( 0.6323906 0.6323906 0.2352189), wk = 0.0032154 k( 258) = ( 0.6288124 0.6288124 0.2423751), wk = 0.0032154 k( 259) = ( 0.6252343 0.6252343 0.2495314), wk = 0.0032154 k( 260) = ( 0.6216562 0.6216562 0.2566876), wk = 0.0032154 k( 261) = ( 0.6180781 0.6180781 0.2638438), wk = 0.0032154 k( 262) = ( 0.6145000 0.6145000 0.2710001), wk = 0.0032154 k( 263) = ( 0.6109218 0.6109218 0.2781563), wk = 0.0032154 k( 264) = ( 0.6073437 0.6073437 0.2853126), wk = 0.0032154 k( 265) = ( 0.6037656 0.6037656 0.2924688), wk = 0.0032154 k( 266) = ( 0.6001875 0.6001875 0.2996251), wk = 0.0032154 k( 267) = ( 0.5966093 0.5966093 0.3067813), wk = 0.0032154 k( 268) = ( 0.5930312 0.5930312 0.3139376), wk = 0.0032154 k( 269) = ( 0.5894531 0.5894531 0.3210938), wk = 0.0032154 k( 270) = ( 0.5858750 0.5858750 0.3282501), wk = 0.0032154 k( 271) = ( 0.5822968 0.5822968 0.3354063), wk = 0.0032154 k( 272) = ( 0.5787187 0.5787187 0.3425626), wk = 0.0032154 k( 273) = ( 0.5751406 0.5751406 0.3497188), wk = 0.0032154 k( 274) = ( 0.5715625 0.5715625 0.3568751), wk = 0.0032154 k( 275) = ( 0.5679844 0.5679844 0.3640313), wk = 0.0032154 k( 276) = ( 0.5644062 0.5644062 0.3711876), wk = 0.0032154 k( 277) = ( 0.5608281 0.5608281 0.3783438), wk = 0.0032154 k( 278) = ( 0.5572500 0.5572500 0.3855000), wk = 0.0032154 k( 279) = ( 0.5536718 0.5536718 0.3926563), wk = 0.0032154 k( 280) = ( 0.5500937 0.5500937 0.3998125), wk = 0.0032154 k( 281) = ( 0.5465156 0.5465156 0.4069688), wk = 0.0032154 k( 282) = ( 0.5429375 0.5429375 0.4141250), wk = 0.0032154 k( 283) = ( 0.5393594 0.5393594 0.4212813), wk = 0.0032154 k( 284) = ( 0.5357812 0.5357812 0.4284375), wk = 0.0032154 k( 285) = ( 0.5322031 0.5322031 0.4355938), wk = 0.0032154 k( 286) = ( 0.5286250 0.5286250 0.4427500), wk = 0.0032154 k( 287) = ( 0.5250469 0.5250469 0.4499063), wk = 0.0032154 k( 288) = ( 0.5214687 0.5214687 0.4570625), wk = 0.0032154 k( 289) = ( 0.5178906 0.5178906 0.4642188), wk = 0.0032154 k( 290) = ( 0.5143125 0.5143125 0.4713750), wk = 0.0032154 k( 291) = ( 0.5107344 0.5107344 0.4785313), wk = 0.0032154 k( 292) = ( 0.5071562 0.5071562 0.4856875), wk = 0.0032154 k( 293) = ( 0.5035781 0.5035781 0.4928438), wk = 0.0032154 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 295) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032154 k( 296) = ( 0.5196797 0.0214102 0.0214102), wk = 0.0032154 k( 297) = ( 0.5393594 0.0428203 0.0428203), wk = 0.0032154 k( 298) = ( 0.5590390 0.0642305 0.0642305), wk = 0.0032154 k( 299) = ( 0.5787187 0.0856406 0.0856406), wk = 0.0032154 k( 300) = ( 0.5983984 0.1070508 0.1070508), wk = 0.0032154 k( 301) = ( 0.6180781 0.1284610 0.1284610), wk = 0.0032154 k( 302) = ( 0.6377578 0.1498711 0.1498711), wk = 0.0032154 k( 303) = ( 0.6574374 0.1712813 0.1712813), wk = 0.0032154 k( 304) = ( 0.6771171 0.1926914 0.1926914), wk = 0.0032154 k( 305) = ( 0.6967968 0.2141016 0.2141016), wk = 0.0032154 k( 306) = ( 0.7164765 0.2355118 0.2355118), wk = 0.0032154 k( 307) = ( 0.7361562 0.2569219 0.2569219), wk = 0.0032154 k( 308) = ( 0.7558358 0.2783321 0.2783321), wk = 0.0032154 k( 309) = ( 0.7755155 0.2997423 0.2997422), wk = 0.0032154 k( 310) = ( 0.7951952 0.3211524 0.3211524), wk = 0.0032154 k( 311) = ( 0.8148749 0.3425626 0.3425626), wk = 0.0032154 Dense grid: 25579 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 194, 36) NL pseudopotentials 0.11 Mb ( 97, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 712) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 194, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 76, 2, 36) The potential is recalculated from file : ./AgAsSe2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.5 secs Computing kpt #: 19 total cpu time spent up to now is 7.8 secs Computing kpt #: 20 total cpu time spent up to now is 8.1 secs Computing kpt #: 21 total cpu time spent up to now is 8.4 secs Computing kpt #: 22 total cpu time spent up to now is 8.7 secs Computing kpt #: 23 total cpu time spent up to now is 9.0 secs Computing kpt #: 24 total cpu time spent up to now is 9.3 secs Computing kpt #: 25 total cpu time spent up to now is 9.6 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.2 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.8 secs Computing kpt #: 30 total cpu time spent up to now is 11.1 secs Computing kpt #: 31 total cpu time spent up to now is 11.4 secs Computing kpt #: 32 total cpu time spent up to now is 11.7 secs Computing kpt #: 33 total cpu time spent up to now is 12.0 secs Computing kpt #: 34 total cpu time spent up to now is 12.3 secs Computing kpt #: 35 total cpu time spent up to now is 12.6 secs Computing kpt #: 36 total cpu time spent up to now is 13.0 secs Computing kpt #: 37 total cpu time spent up to now is 13.3 secs Computing kpt #: 38 total cpu time spent up to now is 13.6 secs Computing kpt #: 39 total cpu time spent up to now is 14.0 secs Computing kpt #: 40 total cpu time spent up to now is 14.3 secs Computing kpt #: 41 total cpu time spent up to now is 14.6 secs Computing kpt #: 42 total cpu time spent up to now is 15.0 secs Computing kpt #: 43 total cpu time spent up to now is 15.3 secs Computing kpt #: 44 total cpu time spent up to now is 15.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.0 secs Computing kpt #: 46 total cpu time spent up to now is 16.3 secs Computing kpt #: 47 total cpu time spent up to now is 16.6 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.4 secs Computing kpt #: 50 total cpu time spent up to now is 17.7 secs Computing kpt #: 51 total cpu time spent up to now is 18.0 secs Computing kpt #: 52 total cpu time spent up to now is 18.4 secs Computing kpt #: 53 total cpu time spent up to now is 18.7 secs Computing kpt #: 54 total cpu time spent up to now is 19.0 secs Computing kpt #: 55 total cpu time spent up to now is 19.4 secs Computing kpt #: 56 total cpu time spent up to now is 19.7 secs Computing kpt #: 57 total cpu time spent up to now is 20.1 secs Computing kpt #: 58 total cpu time spent up to now is 20.5 secs Computing kpt #: 59 total cpu time spent up to now is 20.9 secs Computing kpt #: 60 total cpu time spent up to now is 21.3 secs Computing kpt #: 61 total cpu time spent up to now is 21.7 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.4 secs Computing kpt #: 64 total cpu time spent up to now is 22.7 secs Computing kpt #: 65 total cpu time spent up to now is 23.1 secs Computing kpt #: 66 total cpu time spent up to now is 23.4 secs Computing kpt #: 67 total cpu time spent up to now is 23.7 secs Computing kpt #: 68 total cpu time spent up to now is 24.0 secs Computing kpt #: 69 total cpu time spent up to now is 24.3 secs Computing kpt #: 70 total cpu time spent up to now is 24.7 secs Computing kpt #: 71 total cpu time spent up to now is 25.0 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 25.9 secs Computing kpt #: 75 total cpu time spent up to now is 26.3 secs Computing kpt #: 76 total cpu time spent up to now is 26.6 secs Computing kpt #: 77 total cpu time spent up to now is 26.9 secs Computing kpt #: 78 total cpu time spent up to now is 27.2 secs Computing kpt #: 79 total cpu time spent up to now is 27.6 secs Computing kpt #: 80 total cpu time spent up to now is 27.9 secs Computing kpt #: 81 total cpu time spent up to now is 28.2 secs Computing kpt #: 82 total cpu time spent up to now is 28.5 secs Computing kpt #: 83 total cpu time spent up to now is 28.9 secs Computing kpt #: 84 total cpu time spent up to now is 29.3 secs Computing kpt #: 85 total cpu time spent up to now is 29.7 secs Computing kpt #: 86 total cpu time spent up to now is 30.0 secs Computing kpt #: 87 total cpu time spent up to now is 30.4 secs Computing kpt #: 88 total cpu time spent up to now is 30.8 secs Computing kpt #: 89 total cpu time spent up to now is 31.2 secs Computing kpt #: 90 total cpu time spent up to now is 31.5 secs Computing kpt #: 91 total cpu time spent up to now is 31.8 secs Computing kpt #: 92 total cpu time spent up to now is 32.2 secs Computing kpt #: 93 total cpu time spent up to now is 32.5 secs Computing kpt #: 94 total cpu time spent up to now is 32.8 secs Computing kpt #: 95 total cpu time spent up to now is 33.1 secs Computing kpt #: 96 total cpu time spent up to now is 33.5 secs Computing kpt #: 97 total cpu time spent up to now is 33.8 secs Computing kpt #: 98 total cpu time spent up to now is 34.1 secs Computing kpt #: 99 total cpu time spent up to now is 34.4 secs Computing kpt #: 100 total cpu time spent up to now is 34.7 secs Computing kpt #: 101 total cpu time spent up to now is 35.0 secs Computing kpt #: 102 total cpu time spent up to now is 35.3 secs Computing kpt #: 103 total cpu time spent up to now is 35.6 secs Computing kpt #: 104 total cpu time spent up to now is 35.9 secs Computing kpt #: 105 total cpu time spent up to now is 36.2 secs Computing kpt #: 106 total cpu time spent up to now is 36.5 secs Computing kpt #: 107 total cpu time spent up to now is 36.8 secs Computing kpt #: 108 total cpu time spent up to now is 37.4 secs Computing kpt #: 109 total cpu time spent up to now is 37.7 secs Computing kpt #: 110 total cpu time spent up to now is 38.0 secs Computing kpt #: 111 total cpu time spent up to now is 38.3 secs Computing kpt #: 112 total cpu time spent up to now is 38.6 secs Computing kpt #: 113 total cpu time spent up to now is 38.9 secs Computing kpt #: 114 total cpu time spent up to now is 39.2 secs Computing kpt #: 115 total cpu time spent up to now is 39.4 secs Computing kpt #: 116 total cpu time spent up to now is 39.7 secs Computing kpt #: 117 total cpu time spent up to now is 40.0 secs Computing kpt #: 118 total cpu time spent up to now is 40.3 secs Computing kpt #: 119 total cpu time spent up to now is 40.6 secs Computing kpt #: 120 total cpu time spent up to now is 40.9 secs Computing kpt #: 121 total cpu time spent up to now is 41.1 secs Computing kpt #: 122 total cpu time spent up to now is 41.4 secs Computing kpt #: 123 total cpu time spent up to now is 41.7 secs Computing kpt #: 124 total cpu time spent up to now is 42.0 secs Computing kpt #: 125 total cpu time spent up to now is 42.3 secs Computing kpt #: 126 total cpu time spent up to now is 42.6 secs Computing kpt #: 127 total cpu time spent up to now is 42.9 secs Computing kpt #: 128 total cpu time spent up to now is 43.2 secs Computing kpt #: 129 total cpu time spent up to now is 43.4 secs Computing kpt #: 130 total cpu time spent up to now is 43.7 secs Computing kpt #: 131 total cpu time spent up to now is 44.0 secs Computing kpt #: 132 total cpu time spent up to now is 44.3 secs Computing kpt #: 133 total cpu time spent up to now is 44.5 secs Computing kpt #: 134 total cpu time spent up to now is 44.8 secs Computing kpt #: 135 total cpu time spent up to now is 45.1 secs Computing kpt #: 136 total cpu time spent up to now is 45.4 secs Computing kpt #: 137 total cpu time spent up to now is 45.7 secs Computing kpt #: 138 total cpu time spent up to now is 46.0 secs Computing kpt #: 139 total cpu time spent up to now is 46.3 secs Computing kpt #: 140 total cpu time spent up to now is 46.5 secs Computing kpt #: 141 total cpu time spent up to now is 46.8 secs Computing kpt #: 142 total cpu time spent up to now is 47.1 secs Computing kpt #: 143 total cpu time spent up to now is 47.4 secs Computing kpt #: 144 total cpu time spent up to now is 47.6 secs Computing kpt #: 145 total cpu time spent up to now is 47.9 secs Computing kpt #: 146 total cpu time spent up to now is 48.2 secs Computing kpt #: 147 total cpu time spent up to now is 48.5 secs Computing kpt #: 148 total cpu time spent up to now is 48.7 secs Computing kpt #: 149 total cpu time spent up to now is 49.0 secs Computing kpt #: 150 total cpu time spent up to now is 49.3 secs Computing kpt #: 151 total cpu time spent up to now is 49.5 secs Computing kpt #: 152 total cpu time spent up to now is 49.8 secs Computing kpt #: 153 total cpu time spent up to now is 50.1 secs Computing kpt #: 154 total cpu time spent up to now is 50.3 secs Computing kpt #: 155 total cpu time spent up to now is 50.6 secs Computing kpt #: 156 total cpu time spent up to now is 50.9 secs Computing kpt #: 157 total cpu time spent up to now is 51.1 secs Computing kpt #: 158 total cpu time spent up to now is 51.4 secs Computing kpt #: 159 total cpu time spent up to now is 51.7 secs Computing kpt #: 160 total cpu time spent up to now is 51.9 secs Computing kpt #: 161 total cpu time spent up to now is 52.2 secs Computing kpt #: 162 total cpu time spent up to now is 52.5 secs Computing kpt #: 163 total cpu time spent up to now is 52.7 secs Computing kpt #: 164 total cpu time spent up to now is 53.0 secs Computing kpt #: 165 total cpu time spent up to now is 53.3 secs Computing kpt #: 166 total cpu time spent up to now is 53.6 secs Computing kpt #: 167 total cpu time spent up to now is 53.8 secs Computing kpt #: 168 total cpu time spent up to now is 54.1 secs Computing kpt #: 169 total cpu time spent up to now is 54.4 secs Computing kpt #: 170 total cpu time spent up to now is 54.7 secs Computing kpt #: 171 total cpu time spent up to now is 55.0 secs Computing kpt #: 172 total cpu time spent up to now is 55.3 secs Computing kpt #: 173 total cpu time spent up to now is 55.5 secs Computing kpt #: 174 total cpu time spent up to now is 55.8 secs Computing kpt #: 175 total cpu time spent up to now is 56.1 secs Computing kpt #: 176 total cpu time spent up to now is 56.4 secs Computing kpt #: 177 total cpu time spent up to now is 56.7 secs Computing kpt #: 178 total cpu time spent up to now is 57.0 secs Computing kpt #: 179 total cpu time spent up to now is 57.3 secs Computing kpt #: 180 total cpu time spent up to now is 57.6 secs Computing kpt #: 181 total cpu time spent up to now is 57.9 secs Computing kpt #: 182 total cpu time spent up to now is 58.2 secs Computing kpt #: 183 total cpu time spent up to now is 58.6 secs Computing kpt #: 184 total cpu time spent up to now is 58.9 secs Computing kpt #: 185 total cpu time spent up to now is 59.2 secs Computing kpt #: 186 total cpu time spent up to now is 59.5 secs Computing kpt #: 187 total cpu time spent up to now is 59.8 secs Computing kpt #: 188 total cpu time spent up to now is 60.1 secs Computing kpt #: 189 total cpu time spent up to now is 60.4 secs Computing kpt #: 190 total cpu time spent up to now is 60.7 secs Computing kpt #: 191 total cpu time spent up to now is 61.0 secs Computing kpt #: 192 total cpu time spent up to now is 61.3 secs Computing kpt #: 193 total cpu time spent up to now is 61.6 secs Computing kpt #: 194 total cpu time spent up to now is 61.9 secs Computing kpt #: 195 total cpu time spent up to now is 62.2 secs Computing kpt #: 196 total cpu time spent up to now is 62.6 secs Computing kpt #: 197 total cpu time spent up to now is 62.9 secs Computing kpt #: 198 total cpu time spent up to now is 63.2 secs Computing kpt #: 199 total cpu time spent up to now is 63.5 secs Computing kpt #: 200 total cpu time spent up to now is 63.8 secs Computing kpt #: 201 total cpu time spent up to now is 64.1 secs Computing kpt #: 202 total cpu time spent up to now is 64.4 secs Computing kpt #: 203 total cpu time spent up to now is 64.7 secs Computing kpt #: 204 total cpu time spent up to now is 65.0 secs Computing kpt #: 205 total cpu time spent up to now is 65.3 secs Computing kpt #: 206 total cpu time spent up to now is 65.6 secs Computing kpt #: 207 total cpu time spent up to now is 65.9 secs Computing kpt #: 208 total cpu time spent up to now is 66.2 secs Computing kpt #: 209 total cpu time spent up to now is 66.6 secs Computing kpt #: 210 total cpu time spent up to now is 66.9 secs Computing kpt #: 211 total cpu time spent up to now is 67.2 secs Computing kpt #: 212 total cpu time spent up to now is 67.5 secs Computing kpt #: 213 total cpu time spent up to now is 67.9 secs Computing kpt #: 214 total cpu time spent up to now is 68.2 secs Computing kpt #: 215 total cpu time spent up to now is 68.5 secs Computing kpt #: 216 total cpu time spent up to now is 68.9 secs Computing kpt #: 217 total cpu time spent up to now is 69.2 secs Computing kpt #: 218 total cpu time spent up to now is 69.5 secs Computing kpt #: 219 total cpu time spent up to now is 69.9 secs Computing kpt #: 220 total cpu time spent up to now is 70.2 secs Computing kpt #: 221 total cpu time spent up to now is 70.5 secs Computing kpt #: 222 total cpu time spent up to now is 70.8 secs Computing kpt #: 223 total cpu time spent up to now is 71.1 secs Computing kpt #: 224 total cpu time spent up to now is 71.4 secs Computing kpt #: 225 total cpu time spent up to now is 71.7 secs Computing kpt #: 226 total cpu time spent up to now is 72.0 secs Computing kpt #: 227 total cpu time spent up to now is 72.4 secs Computing kpt #: 228 total cpu time spent up to now is 72.7 secs Computing kpt #: 229 total cpu time spent up to now is 73.0 secs Computing kpt #: 230 total cpu time spent up to now is 73.2 secs Computing kpt #: 231 total cpu time spent up to now is 73.5 secs Computing kpt #: 232 total cpu time spent up to now is 73.8 secs Computing kpt #: 233 total cpu time spent up to now is 74.1 secs Computing kpt #: 234 total cpu time spent up to now is 74.4 secs Computing kpt #: 235 total cpu time spent up to now is 74.7 secs Computing kpt #: 236 total cpu time spent up to now is 75.0 secs Computing kpt #: 237 total cpu time spent up to now is 75.3 secs Computing kpt #: 238 total cpu time spent up to now is 75.6 secs Computing kpt #: 239 total cpu time spent up to now is 75.9 secs Computing kpt #: 240 total cpu time spent up to now is 76.2 secs Computing kpt #: 241 total cpu time spent up to now is 76.5 secs Computing kpt #: 242 total cpu time spent up to now is 76.7 secs Computing kpt #: 243 total cpu time spent up to now is 77.0 secs Computing kpt #: 244 total cpu time spent up to now is 77.3 secs Computing kpt #: 245 total cpu time spent up to now is 77.6 secs Computing kpt #: 246 total cpu time spent up to now is 77.9 secs Computing kpt #: 247 total cpu time spent up to now is 78.2 secs Computing kpt #: 248 total cpu time spent up to now is 78.5 secs Computing kpt #: 249 total cpu time spent up to now is 78.8 secs Computing kpt #: 250 total cpu time spent up to now is 79.1 secs Computing kpt #: 251 total cpu time spent up to now is 79.4 secs Computing kpt #: 252 total cpu time spent up to now is 79.7 secs Computing kpt #: 253 total cpu time spent up to now is 80.0 secs Computing kpt #: 254 total cpu time spent up to now is 80.3 secs Computing kpt #: 255 total cpu time spent up to now is 80.6 secs Computing kpt #: 256 total cpu time spent up to now is 81.0 secs Computing kpt #: 257 total cpu time spent up to now is 81.3 secs Computing kpt #: 258 total cpu time spent up to now is 81.6 secs Computing kpt #: 259 total cpu time spent up to now is 81.9 secs Computing kpt #: 260 total cpu time spent up to now is 82.2 secs Computing kpt #: 261 total cpu time spent up to now is 82.5 secs Computing kpt #: 262 total cpu time spent up to now is 82.8 secs Computing kpt #: 263 total cpu time spent up to now is 83.1 secs Computing kpt #: 264 total cpu time spent up to now is 83.4 secs Computing kpt #: 265 total cpu time spent up to now is 83.7 secs Computing kpt #: 266 total cpu time spent up to now is 84.1 secs Computing kpt #: 267 total cpu time spent up to now is 84.4 secs Computing kpt #: 268 total cpu time spent up to now is 84.7 secs Computing kpt #: 269 total cpu time spent up to now is 85.0 secs Computing kpt #: 270 total cpu time spent up to now is 85.3 secs Computing kpt #: 271 total cpu time spent up to now is 85.6 secs Computing kpt #: 272 total cpu time spent up to now is 85.9 secs Computing kpt #: 273 total cpu time spent up to now is 86.1 secs Computing kpt #: 274 total cpu time spent up to now is 86.4 secs Computing kpt #: 275 total cpu time spent up to now is 86.7 secs Computing kpt #: 276 total cpu time spent up to now is 87.0 secs Computing kpt #: 277 total cpu time spent up to now is 87.3 secs Computing kpt #: 278 total cpu time spent up to now is 87.6 secs Computing kpt #: 279 total cpu time spent up to now is 87.9 secs Computing kpt #: 280 total cpu time spent up to now is 88.2 secs Computing kpt #: 281 total cpu time spent up to now is 88.4 secs Computing kpt #: 282 total cpu time spent up to now is 88.7 secs Computing kpt #: 283 total cpu time spent up to now is 89.0 secs Computing kpt #: 284 total cpu time spent up to now is 89.3 secs Computing kpt #: 285 total cpu time spent up to now is 89.6 secs Computing kpt #: 286 total cpu time spent up to now is 89.9 secs Computing kpt #: 287 total cpu time spent up to now is 90.2 secs Computing kpt #: 288 total cpu time spent up to now is 90.5 secs Computing kpt #: 289 total cpu time spent up to now is 90.8 secs Computing kpt #: 290 total cpu time spent up to now is 91.0 secs Computing kpt #: 291 total cpu time spent up to now is 91.3 secs Computing kpt #: 292 total cpu time spent up to now is 91.6 secs Computing kpt #: 293 total cpu time spent up to now is 91.9 secs Computing kpt #: 294 total cpu time spent up to now is 92.2 secs Computing kpt #: 295 total cpu time spent up to now is 92.6 secs Computing kpt #: 296 total cpu time spent up to now is 92.9 secs Computing kpt #: 297 total cpu time spent up to now is 93.2 secs Computing kpt #: 298 total cpu time spent up to now is 93.5 secs Computing kpt #: 299 total cpu time spent up to now is 93.9 secs Computing kpt #: 300 total cpu time spent up to now is 94.2 secs Computing kpt #: 301 total cpu time spent up to now is 94.5 secs Computing kpt #: 302 total cpu time spent up to now is 94.8 secs Computing kpt #: 303 total cpu time spent up to now is 95.1 secs Computing kpt #: 304 total cpu time spent up to now is 95.5 secs Computing kpt #: 305 total cpu time spent up to now is 95.8 secs Computing kpt #: 306 total cpu time spent up to now is 96.1 secs Computing kpt #: 307 total cpu time spent up to now is 96.4 secs Computing kpt #: 308 total cpu time spent up to now is 96.7 secs Computing kpt #: 309 total cpu time spent up to now is 97.0 secs Computing kpt #: 310 total cpu time spent up to now is 97.3 secs Computing kpt #: 311 total cpu time spent up to now is 97.6 secs ethr = 3.57E-08, avg # of iterations = 14.3 total cpu time spent up to now is 97.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3159 PWs) bands (ev): -7.6506 -7.6506 -5.6988 -5.6988 -1.8228 -1.8228 3.1906 3.1906 3.2028 3.2028 3.4884 3.4884 3.9100 3.9100 3.9145 3.9145 4.5802 4.5802 4.7913 4.7913 5.1052 5.1052 5.4321 5.4321 6.2318 6.2318 6.4375 6.4375 7.6902 7.6902 8.6320 8.6320 8.8829 8.8829 10.3902 10.3902 k = 0.0106-0.0172-0.0105 ( 3161 PWs) bands (ev): -7.6495 -7.6495 -5.6984 -5.6984 -1.8233 -1.8233 3.1900 3.1900 3.2020 3.2020 3.4866 3.4866 3.9088 3.9088 3.9135 3.9135 4.5473 4.5473 4.8141 4.8141 5.1173 5.1173 5.4340 5.4340 6.2243 6.2243 6.4276 6.4276 7.7057 7.7057 8.6306 8.6306 8.8794 8.8794 10.4019 10.4019 k = 0.0213-0.0344-0.0209 ( 3170 PWs) bands (ev): -7.6461 -7.6461 -5.6970 -5.6970 -1.8249 -1.8249 3.1882 3.1882 3.1998 3.1998 3.4813 3.4813 3.9040 3.9040 3.9120 3.9120 4.4775 4.4775 4.8518 4.8518 5.1541 5.1541 5.4404 5.4404 6.1991 6.1991 6.4031 6.4031 7.7493 7.7493 8.6256 8.6256 8.8711 8.8711 10.4359 10.4359 k = 0.0319-0.0516-0.0314 ( 3175 PWs) bands (ev): -7.6404 -7.6404 -5.6947 -5.6947 -1.8276 -1.8276 3.1842 3.1842 3.1968 3.1968 3.4724 3.4724 3.8943 3.8943 3.9107 3.9107 4.3994 4.3994 4.8773 4.8773 5.2115 5.2115 5.4539 5.4539 6.1518 6.1518 6.3758 6.3758 7.8137 7.8137 8.6151 8.6151 8.8630 8.8630 10.4899 10.4899 k = 0.0426-0.0688-0.0419 ( 3185 PWs) bands (ev): -7.6325 -7.6325 -5.6914 -5.6914 -1.8314 -1.8314 3.1769 3.1769 3.1938 3.1938 3.4599 3.4599 3.8799 3.8799 3.9092 3.9092 4.3236 4.3236 4.8880 4.8880 5.2737 5.2737 5.4803 5.4803 6.0839 6.0839 6.3537 6.3537 7.8896 7.8896 8.5983 8.5983 8.8612 8.8612 10.5605 10.5605 k = 0.0532-0.0860-0.0523 ( 3189 PWs) bands (ev): -7.6223 -7.6223 -5.6873 -5.6873 -1.8366 -1.8366 3.1652 3.1652 3.1910 3.1910 3.4441 3.4441 3.8607 3.8607 3.9074 3.9074 4.2551 4.2551 4.8885 4.8885 5.3215 5.3215 5.5237 5.5237 6.0077 6.0077 6.3373 6.3373 7.9662 7.9662 8.5791 8.5791 8.8693 8.8693 10.6440 10.6440 k = 0.0638-0.1032-0.0628 ( 3185 PWs) bands (ev): -7.6099 -7.6099 -5.6823 -5.6823 -1.8430 -1.8430 3.1487 3.1487 3.1880 3.1880 3.4252 3.4252 3.8371 3.8371 3.9053 3.9053 4.1963 4.1963 4.8823 4.8823 5.3479 5.3479 5.5665 5.5665 5.9489 5.9489 6.3242 6.3242 8.0307 8.0307 8.5679 8.5679 8.8880 8.8880 10.7369 10.7369 k = 0.0745-0.1204-0.0733 ( 3185 PWs) bands (ev): -7.5953 -7.5953 -5.6764 -5.6764 -1.8509 -1.8509 3.1265 3.1265 3.1846 3.1846 3.4040 3.4040 3.8101 3.8101 3.9026 3.9026 4.1479 4.1479 4.8718 4.8718 5.3574 5.3574 5.5651 5.5651 5.9487 5.9487 6.3124 6.3124 8.0680 8.0680 8.5797 8.5797 8.9162 8.9162 10.8360 10.8360 k = 0.0851-0.1376-0.0837 ( 3187 PWs) bands (ev): -7.5784 -7.5784 -5.6696 -5.6696 -1.8604 -1.8604 3.0977 3.0977 3.1805 3.1805 3.3814 3.3814 3.7813 3.7813 3.8995 3.8995 4.1091 4.1091 4.8580 4.8580 5.3475 5.3475 5.5135 5.5135 6.0166 6.0166 6.3010 6.3010 8.0692 8.0692 8.6238 8.6238 8.9525 8.9525 10.9380 10.9380 k = 0.0957-0.1548-0.0942 ( 3191 PWs) bands (ev): -7.5593 -7.5593 -5.6621 -5.6621 -1.8717 -1.8717 3.0619 3.0619 3.1758 3.1758 3.3586 3.3586 3.7527 3.7527 3.8957 3.8957 4.0781 4.0781 4.8418 4.8418 5.2982 5.2982 5.4651 5.4651 6.1198 6.1198 6.2900 6.2900 8.0397 8.0397 8.6955 8.6955 8.9961 8.9961 11.0401 11.0401 k = 0.1064-0.1720-0.1046 ( 3191 PWs) bands (ev): -7.5380 -7.5380 -5.6537 -5.6537 -1.8849 -1.8849 3.0194 3.0194 3.1702 3.1702 3.3366 3.3366 3.7258 3.7258 3.8914 3.8914 4.0531 4.0531 4.8238 4.8238 5.2039 5.2039 5.4472 5.4472 6.2297 6.2297 6.2864 6.2864 7.9909 7.9909 8.7831 8.7831 9.0465 9.0465 11.1390 11.1390 k = 0.1170-0.1892-0.1151 ( 3194 PWs) bands (ev): -7.5145 -7.5145 -5.6446 -5.6446 -1.9002 -1.9002 2.9711 2.9711 3.1636 3.1636 3.3156 3.3156 3.7012 3.7012 3.8865 3.8865 4.0322 4.0322 4.8043 4.8043 5.0895 5.0895 5.4443 5.4443 6.2534 6.2534 6.3739 6.3739 7.9325 7.9325 8.8770 8.8770 9.1037 9.1037 11.2316 11.2316 k = 0.1277-0.2064-0.1256 ( 3200 PWs) bands (ev): -7.4889 -7.4889 -5.6348 -5.6348 -1.9177 -1.9177 2.9186 2.9186 3.1558 3.1558 3.2957 3.2957 3.6790 3.6790 3.8809 3.8809 4.0141 4.0141 4.7831 4.7831 4.9701 4.9701 5.4462 5.4462 6.2403 6.2403 6.4984 6.4984 7.8707 7.8707 8.9708 8.9708 9.1678 9.1678 11.3146 11.3146 k = 0.1383-0.2236-0.1360 ( 3198 PWs) bands (ev): -7.4612 -7.4612 -5.6243 -5.6243 -1.9377 -1.9377 2.8636 2.8636 3.1468 3.1468 3.2767 3.2767 3.6587 3.6587 3.8748 3.8748 3.9976 3.9976 4.7582 4.7582 4.8540 4.8540 5.4497 5.4497 6.2240 6.2240 6.6228 6.6228 7.8101 7.8101 9.0603 9.0603 9.2390 9.2390 11.3848 11.3848 k = 0.1489-0.2408-0.1465 ( 3206 PWs) bands (ev): -7.4313 -7.4313 -5.6132 -5.6132 -1.9602 -1.9602 2.8076 2.8076 3.1363 3.1363 3.2581 3.2581 3.6396 3.6396 3.8683 3.8683 3.9817 3.9817 4.7084 4.7084 4.7663 4.7663 5.4536 5.4536 6.2060 6.2060 6.7417 6.7417 7.7551 7.7551 9.1438 9.1438 9.3160 9.3160 11.4394 11.4394 k = 0.1596-0.2580-0.1570 ( 3206 PWs) bands (ev): -7.3994 -7.3994 -5.6015 -5.6015 -1.9855 -1.9855 2.7519 2.7519 3.1243 3.1243 3.2398 3.2398 3.6206 3.6206 3.8616 3.8616 3.9656 3.9656 4.6113 4.6113 4.7325 4.7325 5.4575 5.4575 6.1865 6.1865 6.8495 6.8495 7.7113 7.7113 9.2215 9.2215 9.3962 9.3962 11.4768 11.4768 k = 0.1702-0.2752-0.1674 ( 3198 PWs) bands (ev): -7.3654 -7.3654 -5.5893 -5.5893 -2.0137 -2.0137 2.6975 2.6975 3.1105 3.1105 3.2214 3.2214 3.6006 3.6006 3.8547 3.8547 3.9482 3.9482 4.5130 4.5130 4.7095 4.7095 5.4609 5.4609 6.1658 6.1658 6.9380 6.9380 7.6865 7.6865 9.2948 9.2948 9.4759 9.4759 11.4967 11.4967 k = 0.1809-0.2924-0.1779 ( 3201 PWs) bands (ev): -7.3293 -7.3293 -5.5767 -5.5767 -2.0448 -2.0448 2.6451 2.6451 3.0947 3.0947 3.2028 3.2028 3.5780 3.5780 3.8479 3.8479 3.9290 3.9290 4.4251 4.4251 4.6885 4.6885 5.4636 5.4636 6.1439 6.1439 6.9978 6.9978 7.6898 7.6898 9.3648 9.3648 9.5517 9.5517 11.5011 11.5011 k = 0.1915-0.3096-0.1884 ( 3205 PWs) bands (ev): -7.2913 -7.2913 -5.5638 -5.5638 -2.0790 -2.0790 2.5949 2.5949 3.0765 3.0765 3.1839 3.1839 3.5515 3.5515 3.8409 3.8409 3.9081 3.9081 4.3513 4.3513 4.6685 4.6685 5.4654 5.4654 6.1210 6.1210 7.0224 7.0224 7.7271 7.7271 9.4324 9.4324 9.6208 9.6208 11.4935 11.4935 k = 0.2021-0.3268-0.1988 ( 3209 PWs) bands (ev): -7.2514 -7.2514 -5.5505 -5.5505 -2.1162 -2.1162 2.5471 2.5471 3.0556 3.0556 3.1647 3.1647 3.5200 3.5200 3.8332 3.8332 3.8871 3.8871 4.2930 4.2930 4.6494 4.6494 5.4661 5.4661 6.0972 6.0972 7.0145 7.0145 7.7946 7.7946 9.4974 9.4974 9.6815 9.6815 11.4790 11.4790 k = 0.2128-0.3440-0.2093 ( 3211 PWs) bands (ev): -7.2095 -7.2095 -5.5372 -5.5372 -2.1564 -2.1564 2.5016 2.5016 3.0311 3.0311 3.1451 3.1451 3.4835 3.4835 3.8232 3.8232 3.8696 3.8696 4.2498 4.2498 4.6311 4.6311 5.4657 5.4657 6.0726 6.0726 6.9834 6.9834 7.8820 7.8820 9.5592 9.5592 9.7329 9.7329 11.4627 11.4627 k = 0.2234-0.3611-0.2198 ( 3215 PWs) bands (ev): -7.1658 -7.1658 -5.5237 -5.5237 -2.1997 -2.1997 2.4580 2.4580 3.0024 3.0024 3.1252 3.1252 3.4439 3.4439 3.8097 3.8097 3.8591 3.8591 4.2195 4.2195 4.6136 4.6136 5.4640 5.4640 6.0473 6.0473 6.9378 6.9378 7.9789 7.9789 9.6160 9.6160 9.7760 9.7760 11.4495 11.4495 k = 0.2340-0.3783-0.2302 ( 3217 PWs) bands (ev): -7.1203 -7.1203 -5.5103 -5.5103 -2.2458 -2.2458 2.4156 2.4156 2.9687 2.9687 3.1051 3.1051 3.4043 3.4043 3.7944 3.7944 3.8549 3.8549 4.1995 4.1995 4.5970 4.5970 5.4608 5.4608 6.0215 6.0215 6.8836 6.8836 8.0772 8.0772 9.6652 9.6652 9.8145 9.8145 11.4434 11.4434 k = 0.2447-0.3955-0.2407 ( 3213 PWs) bands (ev): -7.0730 -7.0730 -5.4970 -5.4970 -2.2947 -2.2947 2.3735 2.3735 2.9298 2.9298 3.0850 3.0850 3.3683 3.3683 3.7797 3.7797 3.8552 3.8552 4.1871 4.1871 4.5813 4.5813 5.4563 5.4563 5.9953 5.9953 6.8243 6.8243 8.1706 8.1706 9.7033 9.7033 9.8537 9.8537 11.4465 11.4465 k = 0.2553-0.4127-0.2511 ( 3208 PWs) bands (ev): -7.0241 -7.0241 -5.4840 -5.4840 -2.3461 -2.3461 2.3306 2.3306 2.8866 2.8866 3.0649 3.0649 3.3390 3.3390 3.7667 3.7667 3.8584 3.8584 4.1802 4.1802 4.5665 4.5665 5.4503 5.4503 5.9687 5.9687 6.7620 6.7620 8.2536 8.2536 9.7306 9.7306 9.8979 9.8979 11.4598 11.4598 k = 0.2660-0.4299-0.2616 ( 3208 PWs) bands (ev): -6.9736 -6.9736 -5.4715 -5.4715 -2.3998 -2.3998 2.2859 2.2859 2.8408 2.8408 3.0449 3.0449 3.3179 3.3179 3.7555 3.7555 3.8639 3.8639 4.1775 4.1775 4.5526 4.5526 5.4427 5.4427 5.9419 5.9419 6.6978 6.6978 8.3212 8.3212 9.7526 9.7526 9.9468 9.9468 11.4829 11.4829 k = 0.2766-0.4471-0.2721 ( 3199 PWs) bands (ev): -6.9215 -6.9215 -5.4596 -5.4596 -2.4556 -2.4556 2.2381 2.2381 2.7949 2.7949 3.0250 3.0250 3.3056 3.3056 3.7458 3.7458 3.8711 3.8711 4.1780 4.1780 4.5396 4.5396 5.4337 5.4337 5.9151 5.9151 6.6321 6.6321 8.3691 8.3691 9.7775 9.7775 9.9981 9.9981 11.5147 11.5147 k = 0.2872-0.4643-0.2825 ( 3199 PWs) bands (ev): -6.8679 -6.8679 -5.4484 -5.4484 -2.5131 -2.5131 2.1865 2.1865 2.7511 2.7511 3.0052 3.0052 3.3020 3.3020 3.7373 3.7373 3.8799 3.8799 4.1807 4.1807 4.5275 4.5275 5.4232 5.4232 5.8883 5.8883 6.5654 6.5654 8.3943 8.3943 9.8121 9.8121 10.0500 10.0500 11.5536 11.5536 k = 0.2979-0.4815-0.2930 ( 3199 PWs) bands (ev): -6.8130 -6.8130 -5.4383 -5.4383 -2.5719 -2.5719 2.1309 2.1309 2.7110 2.7110 2.9854 2.9854 3.3067 3.3067 3.7299 3.7299 3.8899 3.8899 4.1852 4.1852 4.5163 4.5163 5.4113 5.4113 5.8616 5.8616 6.4976 6.4976 8.3960 8.3960 9.8602 9.8602 10.1014 10.1014 11.5981 11.5981 k = 0.3085-0.4987-0.3035 ( 3199 PWs) bands (ev): -6.7568 -6.7568 -5.4292 -5.4292 -2.6318 -2.6318 2.0716 2.0716 2.6755 2.6755 2.9658 2.9658 3.3193 3.3193 3.7235 3.7235 3.9011 3.9011 4.1911 4.1911 4.5060 4.5060 5.3981 5.3981 5.8351 5.8351 6.4288 6.4288 8.3760 8.3760 9.9225 9.9225 10.1515 10.1515 11.6471 11.6471 k = 0.3191-0.5159-0.3139 ( 3202 PWs) bands (ev): -6.6994 -6.6994 -5.4216 -5.4216 -2.6922 -2.6922 2.0093 2.0093 2.6448 2.6448 2.9466 2.9466 3.3393 3.3393 3.7180 3.7180 3.9131 3.9131 4.1981 4.1981 4.4967 4.4967 5.3837 5.3837 5.8089 5.8089 6.3588 6.3588 8.3381 8.3381 9.9969 9.9969 10.2004 10.2004 11.6994 11.6994 k = 0.3298-0.5331-0.3244 ( 3207 PWs) bands (ev): -6.6410 -6.6410 -5.4155 -5.4155 -2.7527 -2.7527 1.9451 1.9451 2.6182 2.6182 2.9277 2.9277 3.3662 3.3662 3.7133 3.7133 3.9260 3.9260 4.2058 4.2058 4.4882 4.4882 5.3681 5.3681 5.7830 5.7830 6.2874 6.2874 8.2865 8.2865 10.0798 10.0798 10.2483 10.2483 11.7543 11.7543 k = 0.3404-0.5503-0.3349 ( 3211 PWs) bands (ev): -6.5817 -6.5817 -5.4113 -5.4113 -2.8129 -2.8129 1.8802 1.8802 2.5954 2.5954 2.9093 2.9093 3.3995 3.3995 3.7095 3.7095 3.9395 3.9395 4.2142 4.2142 4.4807 4.4807 5.3515 5.3515 5.7575 5.7575 6.2145 6.2145 8.2258 8.2258 10.1664 10.1664 10.2967 10.2967 11.8114 11.8114 k = 0.3511-0.5675-0.3453 ( 3211 PWs) bands (ev): -6.5216 -6.5216 -5.4092 -5.4092 -2.8723 -2.8723 1.8157 1.8157 2.5756 2.5756 2.8916 2.8916 3.4385 3.4385 3.7069 3.7069 3.9537 3.9537 4.2228 4.2228 4.4742 4.4742 5.3341 5.3341 5.7325 5.7325 6.1400 6.1400 8.1598 8.1598 10.2489 10.2489 10.3502 10.3502 11.8700 11.8700 k = 0.3617-0.5847-0.3558 ( 3210 PWs) bands (ev): -6.4608 -6.4608 -5.4094 -5.4094 -2.9305 -2.9305 1.7526 1.7526 2.5583 2.5583 2.8746 2.8746 3.4821 3.4821 3.7058 3.7058 3.9687 3.9687 4.2317 4.2317 4.4685 4.4685 5.3160 5.3160 5.7078 5.7078 6.0639 6.0639 8.0914 8.0914 10.3163 10.3163 10.4171 10.4171 11.9295 11.9295 k = 0.3723-0.6019-0.3663 ( 3211 PWs) bands (ev): -6.3996 -6.3996 -5.4122 -5.4122 -2.9869 -2.9869 1.6916 1.6916 2.5431 2.5431 2.8584 2.8584 3.5284 3.5284 3.7074 3.7074 3.9845 3.9845 4.2406 4.2406 4.4638 4.4638 5.2972 5.2972 5.6833 5.6833 5.9865 5.9865 8.0234 8.0234 10.3652 10.3652 10.4983 10.4983 11.9885 11.9885 k = 0.3830-0.6191-0.3767 ( 3215 PWs) bands (ev): -6.3381 -6.3381 -5.4178 -5.4178 -3.0410 -3.0410 1.6336 1.6336 2.5295 2.5295 2.8432 2.8432 3.5740 3.5740 3.7141 3.7141 4.0013 4.0013 4.2493 4.2493 4.4601 4.4601 5.2777 5.2777 5.6585 5.6585 5.9085 5.9085 7.9574 7.9574 10.4032 10.4032 10.5847 10.5847 12.0442 12.0442 k = 0.3936-0.6363-0.3872 ( 3201 PWs) bands (ev): -6.2765 -6.2765 -5.4265 -5.4265 -3.0924 -3.0924 1.5791 1.5791 2.5175 2.5175 2.8291 2.8291 3.6123 3.6123 3.7313 3.7313 4.0200 4.0200 4.2579 4.2579 4.4572 4.4572 5.2576 5.2576 5.6324 5.6324 5.8315 5.8315 7.8950 7.8950 10.4351 10.4351 10.6698 10.6698 12.0915 12.0915 k = 0.4043-0.6535-0.3976 ( 3204 PWs) bands (ev): -6.2151 -6.2151 -5.4386 -5.4386 -3.1405 -3.1405 1.5285 1.5285 2.5067 2.5067 2.8161 2.8161 3.6363 3.6363 3.7640 3.7640 4.0412 4.0412 4.2663 4.2663 4.4553 4.4553 5.2365 5.2365 5.6023 5.6023 5.7589 5.7589 7.8372 7.8372 10.4627 10.4627 10.7506 10.7506 12.1228 12.1228 k = 0.4149-0.6707-0.4081 ( 3209 PWs) bands (ev): -6.1541 -6.1541 -5.4541 -5.4541 -3.1850 -3.1850 1.4824 1.4824 2.4972 2.4972 2.8043 2.8043 3.6477 3.6477 3.8080 3.8080 4.0668 4.0668 4.2747 4.2747 4.4540 4.4540 5.2139 5.2139 5.5631 5.5631 5.6974 5.6974 7.7847 7.7847 10.4868 10.4868 10.8253 10.8253 12.1347 12.1347 k = 0.4255-0.6879-0.4186 ( 3210 PWs) bands (ev): -6.0936 -6.0936 -5.4732 -5.4732 -3.2253 -3.2253 1.4409 1.4409 2.4889 2.4889 2.7937 2.7937 3.6526 3.6526 3.8538 3.8538 4.0985 4.0985 4.2835 4.2835 4.4535 4.4535 5.1885 5.1885 5.5104 5.5104 5.6532 5.6532 7.7380 7.7380 10.5077 10.5077 10.8929 10.8929 12.1316 12.1316 k = 0.4362-0.7051-0.4290 ( 3210 PWs) bands (ev): -6.0341 -6.0341 -5.4962 -5.4962 -3.2611 -3.2611 1.4045 1.4045 2.4817 2.4817 2.7844 2.7844 3.6547 3.6547 3.8942 3.8942 4.1378 4.1378 4.2940 4.2940 4.4536 4.4536 5.1583 5.1583 5.4496 5.4496 5.6243 5.6243 7.6974 7.6974 10.5256 10.5256 10.9527 10.9527 12.1207 12.1207 k = 0.4468-0.7223-0.4395 ( 3212 PWs) bands (ev): -5.9757 -5.9757 -5.5229 -5.5229 -3.2921 -3.2921 1.3733 1.3733 2.4756 2.4756 2.7765 2.7765 3.6556 3.6556 3.9259 3.9259 4.1819 4.1819 4.3094 4.3094 4.4540 4.4540 5.1205 5.1205 5.3912 5.3912 5.6046 5.6046 7.6631 7.6631 10.5406 10.5406 11.0042 11.0042 12.1067 12.1067 k = 0.4574-0.7395-0.4500 ( 3218 PWs) bands (ev): -5.9189 -5.9189 -5.5535 -5.5535 -3.3178 -3.3178 1.3475 1.3475 2.4706 2.4706 2.7700 2.7700 3.6558 3.6558 3.9489 3.9489 4.2215 4.2215 4.3364 4.3364 4.4547 4.4547 5.0726 5.0726 5.3432 5.3432 5.5904 5.5904 7.6350 7.6350 10.5528 10.5528 11.0468 11.0468 12.0927 12.0927 k = 0.4681-0.7567-0.4604 ( 3224 PWs) bands (ev): -5.8638 -5.8638 -5.5879 -5.5879 -3.3381 -3.3381 1.3273 1.3273 2.4667 2.4667 2.7648 2.7648 3.6558 3.6558 3.9647 3.9647 4.2466 4.2466 4.3805 4.3805 4.4555 4.4555 5.0164 5.0164 5.3086 5.3086 5.5800 5.5800 7.6133 7.6133 10.5622 10.5622 11.0805 11.0805 12.0803 12.0803 k = 0.4787-0.7739-0.4709 ( 3223 PWs) bands (ev): -5.8109 -5.8109 -5.6258 -5.6258 -3.3527 -3.3527 1.3128 1.3128 2.4639 2.4639 2.7612 2.7612 3.6557 3.6557 3.9749 3.9749 4.2590 4.2590 4.4328 4.4328 4.4564 4.4564 4.9587 4.9587 5.2866 5.2866 5.5729 5.5729 7.5978 7.5978 10.5689 10.5689 11.1047 11.1047 12.0706 12.0706 k = 0.4894-0.7911-0.4814 ( 3221 PWs) bands (ev): -5.7606 -5.7606 -5.6672 -5.6672 -3.3616 -3.3616 1.3040 1.3040 2.4622 2.4622 2.7589 2.7589 3.6556 3.6556 3.9807 3.9807 4.2646 4.2646 4.4560 4.4560 4.4781 4.4781 4.9121 4.9121 5.2745 5.2745 5.5688 5.5688 7.5885 7.5885 10.5729 10.5729 11.1194 11.1194 12.0645 12.0645 k = 0.5000-0.8083-0.4918 ( 3234 PWs) bands (ev): -5.7184 -5.7184 -5.7063 -5.7063 -3.3645 -3.3645 1.3011 1.3011 2.4616 2.4616 2.7582 2.7582 3.6555 3.6555 3.9825 3.9825 4.2662 4.2662 4.4564 4.4564 4.4961 4.4961 4.8933 4.8933 5.2707 5.2707 5.5674 5.5674 7.5854 7.5854 10.5742 10.5742 11.1243 11.1243 12.0625 12.0625 k = 0.5000-0.8083-0.4918 ( 3234 PWs) bands (ev): -5.7184 -5.7184 -5.7063 -5.7063 -3.3645 -3.3645 1.3011 1.3011 2.4616 2.4616 2.7582 2.7582 3.6555 3.6555 3.9825 3.9825 4.2662 4.2662 4.4564 4.4564 4.4961 4.4961 4.8933 4.8933 5.2707 5.2707 5.5674 5.5674 7.5854 7.5854 10.5742 10.5742 11.1243 11.1243 12.0625 12.0625 k = 0.5000-0.7966-0.5111 ( 3222 PWs) bands (ev): -5.7179 -5.7179 -5.7055 -5.7055 -3.3657 -3.3657 1.3021 1.3021 2.4624 2.4624 2.7574 2.7574 3.6543 3.6543 3.9811 3.9811 4.2605 4.2605 4.4351 4.4351 4.5094 4.5094 4.8885 4.8885 5.2886 5.2886 5.5648 5.5648 7.5977 7.5977 10.5649 10.5649 11.1198 11.1198 12.0696 12.0696 k = 0.5000-0.7848-0.5304 ( 3222 PWs) bands (ev): -5.7163 -5.7163 -5.7030 -5.7030 -3.3693 -3.3693 1.3051 1.3051 2.4645 2.4645 2.7551 2.7551 3.6505 3.6505 3.9768 3.9768 4.2415 4.2415 4.3979 4.3979 4.5283 4.5283 4.8744 4.8744 5.3355 5.3355 5.5606 5.5606 7.6340 7.6340 10.5375 10.5375 11.1066 11.1066 12.0904 12.0904 k = 0.5000-0.7731-0.5497 ( 3224 PWs) bands (ev): -5.7136 -5.7136 -5.6988 -5.6988 -3.3753 -3.3753 1.3102 1.3102 2.4680 2.4680 2.7511 2.7511 3.6438 3.6438 3.9695 3.9695 4.2049 4.2049 4.3640 4.3640 4.5464 4.5464 4.8519 4.8519 5.3894 5.3894 5.5699 5.5699 7.6922 7.6922 10.4936 10.4936 11.0848 11.0848 12.1234 12.1234 k = 0.5000-0.7614-0.5689 ( 3222 PWs) bands (ev): -5.7098 -5.7098 -5.6931 -5.6931 -3.3837 -3.3837 1.3172 1.3172 2.4728 2.4728 2.7453 2.7453 3.6336 3.6336 3.9587 3.9587 4.1521 4.1521 4.3402 4.3402 4.5639 4.5639 4.8217 4.8217 5.4155 5.4155 5.6222 5.6222 7.7696 7.7696 10.4353 10.4353 11.0544 11.0544 12.1667 12.1667 k = 0.5000-0.7496-0.5882 ( 3208 PWs) bands (ev): -5.7049 -5.7049 -5.6858 -5.6858 -3.3944 -3.3944 1.3263 1.3263 2.4789 2.4789 2.7375 2.7375 3.6193 3.6193 3.9434 3.9434 4.0926 4.0926 4.3244 4.3244 4.5793 4.5793 4.7861 4.7861 5.4101 5.4101 5.7180 5.7180 7.8629 7.8629 10.3651 10.3651 11.0156 11.0156 12.2184 12.2184 k = 0.5000-0.7379-0.6075 ( 3206 PWs) bands (ev): -5.6991 -5.6991 -5.6769 -5.6769 -3.4074 -3.4074 1.3373 1.3373 2.4859 2.4859 2.7274 2.7274 3.5999 3.5999 3.9213 3.9213 4.0369 4.0369 4.3130 4.3130 4.5875 4.5875 4.7511 4.7511 5.3933 5.3933 5.8353 5.8353 7.9693 7.9693 10.2856 10.2856 10.9681 10.9681 12.2767 12.2767 k = 0.5000-0.7262-0.6268 ( 3210 PWs) bands (ev): -5.6922 -5.6922 -5.6665 -5.6665 -3.4227 -3.4227 1.3502 1.3502 2.4937 2.4937 2.7147 2.7147 3.5749 3.5749 3.8892 3.8892 3.9932 3.9932 4.3041 4.3041 4.5767 4.5767 4.7299 4.7299 5.3751 5.3751 5.9628 5.9628 8.0860 8.0860 10.1990 10.1990 10.9120 10.9120 12.3401 12.3401 k = 0.5000-0.7144-0.6460 ( 3218 PWs) bands (ev): -5.6844 -5.6844 -5.6548 -5.6548 -3.4401 -3.4401 1.3651 1.3651 2.5020 2.5020 2.6991 2.6991 3.5441 3.5441 3.8489 3.8489 3.9628 3.9628 4.2965 4.2965 4.5398 4.5398 4.7320 4.7320 5.3588 5.3588 6.0956 6.0956 8.2107 8.2107 10.1077 10.1077 10.8471 10.8471 12.4077 12.4077 k = 0.5000-0.7027-0.6653 ( 3222 PWs) bands (ev): -5.6756 -5.6756 -5.6417 -5.6417 -3.4597 -3.4597 1.3819 1.3819 2.5103 2.5103 2.6806 2.6806 3.5088 3.5088 3.8058 3.8058 3.9405 3.9405 4.2896 4.2896 4.4867 4.4867 4.7502 4.7502 5.3453 5.3453 6.2309 6.2309 8.3413 8.3413 10.0136 10.0136 10.7734 10.7734 12.4784 12.4784 k = 0.5000-0.6910-0.6846 ( 3220 PWs) bands (ev): -5.6660 -5.6660 -5.6273 -5.6273 -3.4813 -3.4813 1.4005 1.4005 2.5179 2.5179 2.6591 2.6591 3.4711 3.4711 3.7628 3.7628 3.9222 3.9222 4.2826 4.2826 4.4291 4.4291 4.7761 4.7761 5.3348 5.3348 6.3664 6.3664 8.4763 8.4763 9.9185 9.9185 10.6912 10.6912 12.5512 12.5512 k = 0.5000-0.6793-0.7039 ( 3220 PWs) bands (ev): -5.6555 -5.6555 -5.6119 -5.6119 -3.5048 -3.5048 1.4210 1.4210 2.5234 2.5234 2.6354 2.6354 3.4336 3.4336 3.7197 3.7197 3.9059 3.9059 4.2738 4.2738 4.3747 4.3747 4.8060 4.8060 5.3270 5.3270 6.5003 6.5003 8.6141 8.6141 9.8246 9.8246 10.6007 10.6007 12.6247 12.6247 k = 0.5000-0.6675-0.7232 ( 3216 PWs) bands (ev): -5.6442 -5.6442 -5.5955 -5.5955 -3.5300 -3.5300 1.4432 1.4432 2.5240 2.5240 2.6119 2.6119 3.3986 3.3986 3.6753 3.6753 3.8908 3.8908 4.2593 4.2593 4.3313 4.3313 4.8384 4.8384 5.3216 5.3216 6.6308 6.6308 8.7535 8.7535 9.7336 9.7336 10.5027 10.5027 12.6948 12.6948 k = 0.5000-0.6558-0.7424 ( 3220 PWs) bands (ev): -5.6322 -5.6322 -5.5783 -5.5783 -3.5568 -3.5568 1.4671 1.4671 2.5147 2.5147 2.5931 2.5931 3.3675 3.3675 3.6288 3.6288 3.8766 3.8766 4.2341 4.2341 4.3059 4.3059 4.8724 4.8724 5.3183 5.3183 6.7559 6.7559 8.8934 8.8934 9.6477 9.6477 10.3977 10.3977 12.7346 12.7346 k = 0.5000-0.6441-0.7617 ( 3218 PWs) bands (ev): -5.6196 -5.6196 -5.5604 -5.5604 -3.5849 -3.5849 1.4926 1.4926 2.4918 2.4918 2.5824 2.5824 3.3412 3.3412 3.5806 3.5806 3.8632 3.8632 4.2036 4.2036 4.2943 4.2943 4.9076 4.9076 5.3166 5.3166 6.8734 6.8734 9.0325 9.0325 9.5693 9.5693 10.2867 10.2867 12.7142 12.7142 k = 0.5000-0.6323-0.7810 ( 3220 PWs) bands (ev): -5.6064 -5.6064 -5.5422 -5.5422 -3.6141 -3.6141 1.5196 1.5196 2.4589 2.4589 2.5760 2.5760 3.3197 3.3197 3.5321 3.5321 3.8505 3.8505 4.1757 4.1757 4.2884 4.2884 4.9438 4.9438 5.3166 5.3166 6.9807 6.9807 9.1693 9.1693 9.5012 9.5012 10.1709 10.1709 12.6817 12.6817 k = 0.5000-0.6206-0.8003 ( 3210 PWs) bands (ev): -5.5926 -5.5926 -5.5239 -5.5239 -3.6441 -3.6441 1.5480 1.5480 2.4208 2.4208 2.5687 2.5687 3.3029 3.3029 3.4858 3.4858 3.8385 3.8385 4.1533 4.1533 4.2850 4.2850 4.9806 4.9806 5.3178 5.3178 7.0752 7.0752 9.3006 9.3006 9.4481 9.4481 10.0520 10.0520 12.6487 12.6487 k = 0.5000-0.6089-0.8195 ( 3216 PWs) bands (ev): -5.5784 -5.5784 -5.5058 -5.5058 -3.6744 -3.6744 1.5778 1.5778 2.3805 2.3805 2.5571 2.5571 3.2899 3.2899 3.4443 3.4443 3.8272 3.8272 4.1363 4.1363 4.2829 4.2829 5.0178 5.0178 5.3203 5.3203 7.1540 7.1540 9.3841 9.3841 9.4518 9.4518 9.9330 9.9330 12.6169 12.6169 k = 0.5000-0.5971-0.8388 ( 3212 PWs) bands (ev): -5.5639 -5.5639 -5.4881 -5.4881 -3.7048 -3.7048 1.6086 1.6086 2.3395 2.3395 2.5395 2.5395 3.2802 3.2802 3.4105 3.4105 3.8167 3.8167 4.1244 4.1244 4.2816 4.2816 5.0553 5.0553 5.3238 5.3238 7.2145 7.2145 9.3721 9.3721 9.5523 9.5523 9.8248 9.8248 12.5866 12.5866 k = 0.5000-0.5854-0.8581 ( 3218 PWs) bands (ev): -5.5491 -5.5491 -5.4715 -5.4715 -3.7346 -3.7346 1.6403 1.6403 2.2990 2.2990 2.5149 2.5149 3.2730 3.2730 3.3861 3.3861 3.8071 3.8071 4.1165 4.1165 4.2809 4.2809 5.0929 5.0929 5.3284 5.3284 7.2547 7.2547 9.3679 9.3679 9.5870 9.5870 9.7883 9.7883 12.5582 12.5582 k = 0.5000-0.5737-0.8774 ( 3220 PWs) bands (ev): -5.5342 -5.5342 -5.4562 -5.4562 -3.7635 -3.7635 1.6725 1.6725 2.2597 2.2597 2.4833 2.4833 3.2686 3.2686 3.3716 3.3716 3.7986 3.7986 4.1121 4.1121 4.2809 4.2809 5.1304 5.1304 5.3339 5.3339 7.2738 7.2738 9.3745 9.3745 9.5089 9.5089 9.8687 9.8687 12.5318 12.5318 k = 0.5000-0.5620-0.8967 ( 3224 PWs) bands (ev): -5.5192 -5.5192 -5.4428 -5.4428 -3.7907 -3.7907 1.7049 1.7049 2.2222 2.2222 2.4459 2.4459 3.2676 3.2676 3.3660 3.3660 3.7913 3.7913 4.1104 4.1104 4.2813 4.2813 5.1675 5.1675 5.3402 5.3402 7.2726 7.2726 9.3361 9.3361 9.4631 9.4631 9.9760 9.9760 12.5077 12.5077 k = 0.5000-0.5502-0.9159 ( 3220 PWs) bands (ev): -5.5042 -5.5042 -5.4318 -5.4318 -3.8157 -3.8157 1.7367 1.7367 2.1870 2.1870 2.4042 2.4042 3.2705 3.2705 3.3675 3.3675 3.7854 3.7854 4.1111 4.1111 4.2823 4.2823 5.2041 5.2041 5.3474 5.3474 7.2527 7.2527 9.2229 9.2229 9.5036 9.5036 10.0841 10.0841 12.4862 12.4862 k = 0.5000-0.5385-0.9352 ( 3224 PWs) bands (ev): -5.4894 -5.4894 -5.4239 -5.4239 -3.8377 -3.8377 1.7672 1.7672 2.1542 2.1542 2.3608 2.3608 3.2775 3.2775 3.3743 3.3743 3.7810 3.7810 4.1136 4.1136 4.2838 4.2838 5.2398 5.2398 5.3553 5.3553 7.2170 7.2170 9.0959 9.0959 9.5719 9.5719 10.1878 10.1878 12.4678 12.4678 k = 0.5000-0.5268-0.9545 ( 3230 PWs) bands (ev): -5.4748 -5.4748 -5.4195 -5.4195 -3.8560 -3.8560 1.7948 1.7948 2.1242 2.1242 2.3186 2.3186 3.2882 3.2882 3.3852 3.3852 3.7785 3.7785 4.1177 4.1177 4.2860 4.2860 5.2744 5.2744 5.3639 5.3639 7.1684 7.1684 8.9666 8.9666 9.6549 9.6549 10.2853 10.2853 12.4531 12.4531 k = 0.5000-0.5150-0.9738 ( 3226 PWs) bands (ev): -5.4606 -5.4606 -5.4193 -5.4193 -3.8701 -3.8701 1.8176 1.8176 2.0970 2.0970 2.2810 2.2810 3.3018 3.3018 3.3994 3.3994 3.7781 3.7781 4.1233 4.1233 4.2887 4.2887 5.3076 5.3076 5.3731 5.3731 7.1101 7.1101 8.8377 8.8377 9.7482 9.7482 10.3754 10.3754 12.4425 12.4425 k = 0.5000-0.5033-0.9930 ( 3216 PWs) bands (ev): -5.4469 -5.4469 -5.4238 -5.4238 -3.8792 -3.8792 1.8330 1.8330 2.0728 2.0728 2.2519 2.2519 3.3176 3.3176 3.4159 3.4159 3.7800 3.7800 4.1300 4.1300 4.2922 4.2922 5.3389 5.3389 5.3829 5.3829 7.0449 7.0449 8.7104 8.7104 9.8486 9.8486 10.4571 10.4571 12.4370 12.4370 k = 0.5000-0.4916-1.0123 ( 3218 PWs) bands (ev): -5.4349 -5.4349 -5.4322 -5.4322 -3.8829 -3.8829 1.8381 1.8381 2.0515 2.0515 2.2351 2.2351 3.3344 3.3344 3.4344 3.4344 3.7845 3.7845 4.1378 4.1378 4.2965 4.2965 5.3677 5.3677 5.3931 5.3931 6.9752 6.9752 8.5856 8.5856 9.9534 9.9534 10.5297 10.5297 12.4372 12.4372 k = 0.5000-0.4798-1.0316 ( 3222 PWs) bands (ev): -5.4483 -5.4483 -5.4212 -5.4212 -3.8808 -3.8808 1.8317 1.8317 2.0333 2.0333 2.2327 2.2327 3.3517 3.3517 3.4542 3.4542 3.7920 3.7920 4.1466 4.1466 4.3016 4.3016 5.3929 5.3929 5.4043 5.4043 6.9033 6.9033 8.4639 8.4639 10.0605 10.0605 10.5925 10.5925 12.4437 12.4437 k = 0.5000-0.4681-1.0509 ( 3228 PWs) bands (ev): -5.4686 -5.4686 -5.4096 -5.4096 -3.8725 -3.8725 1.8149 1.8149 2.0180 2.0180 2.2442 2.2442 3.3687 3.3687 3.4749 3.4749 3.8027 3.8027 4.1562 4.1562 4.3078 4.3078 5.4100 5.4100 5.4200 5.4200 6.8311 6.8311 8.3461 8.3461 10.1682 10.1682 10.6451 10.6451 12.4571 12.4571 k = 0.5000-0.4564-1.0701 ( 3228 PWs) bands (ev): -5.4944 -5.4944 -5.3989 -5.3989 -3.8581 -3.8581 1.7909 1.7909 2.0057 2.0057 2.2668 2.2668 3.3848 3.3848 3.4961 3.4961 3.8169 3.8169 4.1667 4.1667 4.3151 4.3151 5.4206 5.4206 5.4378 5.4378 6.7604 6.7604 8.2328 8.2328 10.2748 10.2748 10.6873 10.6873 12.4775 12.4775 k = 0.8149-0.3669-0.8972 ( 3228 PWs) bands (ev): -5.4944 -5.4944 -5.3989 -5.3989 -3.8581 -3.8581 1.7909 1.7909 2.0057 2.0057 2.2668 2.2668 3.3848 3.3848 3.4961 3.4961 3.8169 3.8169 4.1667 4.1667 4.3151 4.3151 5.4206 5.4206 5.4378 5.4378 6.7604 6.7604 8.2328 8.2328 10.2748 10.2748 10.6873 10.6873 12.4775 12.4775 k = 0.8087-0.3569-0.8779 ( 3224 PWs) bands (ev): -5.5254 -5.5254 -5.3893 -5.3893 -3.8376 -3.8376 1.7633 1.7633 1.9963 1.9963 2.2974 2.2974 3.3997 3.3997 3.5173 3.5173 3.8348 3.8348 4.1779 4.1779 4.3239 4.3239 5.4291 5.4291 5.4519 5.4519 6.6929 6.6929 8.1247 8.1247 10.3787 10.3787 10.7195 10.7195 12.5050 12.5050 k = 0.8025-0.3469-0.8586 ( 3222 PWs) bands (ev): -5.5614 -5.5614 -5.3807 -5.3807 -3.8113 -3.8113 1.7348 1.7348 1.9898 1.9898 2.3335 2.3335 3.4131 3.4131 3.5380 3.5380 3.8563 3.8563 4.1899 4.1899 4.3343 4.3343 5.4352 5.4352 5.4614 5.4614 6.6300 6.6300 8.0225 8.0225 10.4781 10.4781 10.7425 10.7425 12.5385 12.5385 k = 0.7964-0.3369-0.8393 ( 3228 PWs) bands (ev): -5.6019 -5.6019 -5.3734 -5.3734 -3.7794 -3.7794 1.7076 1.7076 1.9861 1.9861 2.3731 2.3731 3.4250 3.4250 3.5577 3.5577 3.8813 3.8813 4.2027 4.2027 4.3464 4.3464 5.4371 5.4371 5.4665 5.4665 6.5733 6.5733 7.9271 7.9271 10.5702 10.5702 10.7587 10.7587 12.5765 12.5765 k = 0.7902-0.3269-0.8200 ( 3224 PWs) bands (ev): -5.6465 -5.6465 -5.3673 -5.3673 -3.7422 -3.7422 1.6829 1.6829 1.9851 1.9851 2.4152 2.4152 3.4355 3.4355 3.5760 3.5760 3.9094 3.9094 4.2164 4.2164 4.3605 4.3605 5.4323 5.4323 5.4687 5.4687 6.5240 6.5240 7.8392 7.8392 10.6474 10.6474 10.7752 10.7752 12.6150 12.6150 k = 0.7840-0.3170-0.8007 ( 3218 PWs) bands (ev): -5.6947 -5.6947 -5.3627 -5.3627 -3.7004 -3.7004 1.6618 1.6618 1.9869 1.9869 2.4587 2.4587 3.4446 3.4446 3.5926 3.5926 3.9399 3.9399 4.2314 4.2314 4.3767 4.3767 5.4183 5.4183 5.4691 5.4691 6.4829 6.4829 7.7596 7.7596 10.6913 10.6913 10.8105 10.8105 12.6456 12.6456 k = 0.7778-0.3070-0.7814 ( 3216 PWs) bands (ev): -5.7460 -5.7460 -5.3594 -5.3594 -3.6541 -3.6541 1.6448 1.6448 1.9914 1.9914 2.5032 2.5032 3.4526 3.4526 3.6073 3.6073 3.9718 3.9718 4.2484 4.2484 4.3951 4.3951 5.3948 5.3948 5.4675 5.4675 6.4505 6.4505 7.6894 7.6894 10.6971 10.6971 10.8693 10.8693 12.6554 12.6554 k = 0.7717-0.2970-0.7621 ( 3216 PWs) bands (ev): -5.7999 -5.7999 -5.3577 -5.3577 -3.6040 -3.6040 1.6325 1.6325 1.9984 1.9984 2.5479 2.5479 3.4597 3.4597 3.6199 3.6199 4.0036 4.0036 4.2683 4.2683 4.4157 4.4157 5.3624 5.3624 5.4631 5.4631 6.4265 6.4265 7.6291 7.6291 10.6839 10.6839 10.9322 10.9322 12.6446 12.6446 k = 0.7655-0.2870-0.7429 ( 3212 PWs) bands (ev): -5.8561 -5.8561 -5.3575 -5.3575 -3.5503 -3.5503 1.6252 1.6252 2.0081 2.0081 2.5927 2.5927 3.4661 3.4661 3.6304 3.6304 4.0336 4.0336 4.2925 4.2925 4.4384 4.4384 5.3222 5.3222 5.4549 5.4549 6.4105 6.4105 7.5796 7.5796 10.6613 10.6613 10.9898 10.9898 12.6081 12.6081 k = 0.7593-0.2770-0.7236 ( 3210 PWs) bands (ev): -5.9140 -5.9140 -5.3588 -5.3588 -3.4935 -3.4935 1.6231 1.6231 2.0203 2.0203 2.6370 2.6370 3.4720 3.4720 3.6388 3.6388 4.0600 4.0600 4.3222 4.3222 4.4631 4.4631 5.2757 5.2757 5.4425 5.4425 6.4015 6.4015 7.5414 7.5414 10.6327 10.6327 11.0384 11.0384 12.5442 12.5442 k = 0.7531-0.2671-0.7043 ( 3208 PWs) bands (ev): -5.9733 -5.9733 -5.3617 -5.3617 -3.4339 -3.4339 1.6266 1.6266 2.0351 2.0351 2.6805 2.6805 3.4776 3.4776 3.6453 3.6453 4.0816 4.0816 4.3583 4.3583 4.4896 4.4896 5.2243 5.2243 5.4255 5.4255 6.3984 6.3984 7.5150 7.5150 10.5995 10.5995 11.0763 11.0763 12.4714 12.4714 k = 0.7470-0.2571-0.6850 ( 3206 PWs) bands (ev): -6.0336 -6.0336 -5.3661 -5.3661 -3.3719 -3.3719 1.6356 1.6356 2.0524 2.0524 2.7230 2.7230 3.4829 3.4829 3.6499 3.6499 4.0979 4.0979 4.4005 4.4005 4.5178 4.5178 5.1695 5.1695 5.4040 5.4040 6.4001 6.4001 7.5004 7.5004 10.5628 10.5628 11.1023 11.1023 12.3960 12.3960 k = 0.7408-0.2471-0.6657 ( 3210 PWs) bands (ev): -6.0947 -6.0947 -5.3721 -5.3721 -3.3078 -3.3078 1.6502 1.6502 2.0722 2.0722 2.7642 2.7642 3.4881 3.4881 3.6527 3.6527 4.1092 4.1092 4.4477 4.4477 4.5477 4.5477 5.1130 5.1130 5.3781 5.3781 6.4057 6.4057 7.4975 7.4975 10.5235 10.5235 11.1157 11.1157 12.3201 12.3201 k = 0.7346-0.2371-0.6464 ( 3204 PWs) bands (ev): -6.1563 -6.1563 -5.3796 -5.3796 -3.2418 -3.2418 1.6705 1.6705 2.0946 2.0946 2.8039 2.8039 3.4932 3.4932 3.6540 3.6540 4.1162 4.1162 4.4978 4.4978 4.5793 4.5793 5.0566 5.0566 5.3483 5.3483 6.4143 6.4143 7.5061 7.5061 10.4819 10.4819 11.1159 11.1159 12.2447 12.2447 k = 0.7284-0.2271-0.6271 ( 3206 PWs) bands (ev): -6.2180 -6.2180 -5.3886 -5.3886 -3.1744 -3.1744 1.6966 1.6966 2.1196 2.1196 2.8417 2.8417 3.4984 3.4984 3.6536 3.6536 4.1196 4.1196 4.5476 4.5476 4.6127 4.6127 5.0028 5.0028 5.3155 5.3155 6.4254 6.4254 7.5254 7.5254 10.4387 10.4387 11.1028 11.1028 12.1702 12.1702 k = 0.7223-0.2172-0.6078 ( 3208 PWs) bands (ev): -6.2797 -6.2797 -5.3989 -5.3989 -3.1057 -3.1057 1.7283 1.7283 2.1471 2.1471 2.8775 2.8775 3.5035 3.5035 3.6519 3.6519 4.1201 4.1201 4.5932 4.5932 4.6467 4.6467 4.9563 4.9563 5.2805 5.2805 6.4383 6.4383 7.5547 7.5547 10.3942 10.3942 11.0765 11.0765 12.0968 12.0968 k = 0.7161-0.2072-0.5886 ( 3208 PWs) bands (ev): -6.3412 -6.3412 -5.4107 -5.4107 -3.0360 -3.0360 1.7657 1.7657 2.1773 2.1773 2.9111 2.9111 3.5085 3.5085 3.6489 3.6489 4.1182 4.1182 4.6300 4.6300 4.6764 4.6764 4.9258 4.9258 5.2446 5.2446 6.4530 6.4530 7.5931 7.5931 10.3487 10.3487 11.0374 11.0374 12.0247 12.0247 k = 0.7099-0.1972-0.5693 ( 3208 PWs) bands (ev): -6.4023 -6.4023 -5.4237 -5.4237 -2.9655 -2.9655 1.8086 1.8086 2.2102 2.2102 2.9423 2.9423 3.5134 3.5134 3.6447 3.6447 4.1142 4.1142 4.6487 4.6487 4.6970 4.6970 4.9243 4.9243 5.2094 5.2094 6.4691 6.4691 7.6398 7.6398 10.3025 10.3025 10.9861 10.9861 11.9538 11.9538 k = 0.7037-0.1872-0.5500 ( 3208 PWs) bands (ev): -6.4628 -6.4628 -5.4378 -5.4378 -2.8945 -2.8945 1.8570 1.8570 2.2458 2.2458 2.9711 2.9711 3.5180 3.5180 3.6394 3.6394 4.1086 4.1086 4.6343 4.6343 4.7196 4.7196 4.9539 4.9539 5.1771 5.1771 6.4867 6.4867 7.6937 7.6937 10.2557 10.2557 10.9234 10.9234 11.8840 11.8840 k = 0.6976-0.1772-0.5307 ( 3206 PWs) bands (ev): -6.5225 -6.5225 -5.4531 -5.4531 -2.8233 -2.8233 1.9107 1.9107 2.2842 2.2842 2.9973 2.9973 3.5220 3.5220 3.6333 3.6333 4.1016 4.1016 4.5971 4.5971 4.7444 4.7444 5.0004 5.0004 5.1519 5.1519 6.5058 6.5058 7.7539 7.7539 10.2085 10.2085 10.8502 10.8502 11.8152 11.8152 k = 0.6914-0.1673-0.5114 ( 3210 PWs) bands (ev): -6.5814 -6.5814 -5.4693 -5.4693 -2.7520 -2.7520 1.9696 1.9696 2.3254 2.3254 3.0209 3.0209 3.5252 3.5252 3.6265 3.6265 4.0935 4.0935 4.5509 4.5509 4.7660 4.7660 5.0446 5.0446 5.1448 5.1448 6.5265 6.5265 7.8194 7.8194 10.1608 10.1608 10.7675 10.7675 11.7474 11.7474 k = 0.6852-0.1573-0.4921 ( 3214 PWs) bands (ev): -6.6392 -6.6392 -5.4865 -5.4865 -2.6810 -2.6810 2.0335 2.0335 2.3694 2.3694 3.0419 3.0419 3.5269 3.5269 3.6194 3.6194 4.0845 4.0845 4.5020 4.5020 4.7812 4.7812 5.0641 5.0641 5.1752 5.1752 6.5493 6.5493 7.8893 7.8893 10.1128 10.1128 10.6763 10.6763 11.6805 11.6805 k = 0.6790-0.1473-0.4728 ( 3206 PWs) bands (ev): -6.6960 -6.6960 -5.5043 -5.5043 -2.6103 -2.6103 2.1022 2.1022 2.4164 2.4164 3.0603 3.0603 3.5266 3.5266 3.6125 3.6125 4.0750 4.0750 4.4528 4.4528 4.7875 4.7875 5.0698 5.0698 5.2320 5.2320 6.5744 6.5744 7.9627 7.9627 10.0644 10.0644 10.5774 10.5774 11.6145 11.6145 k = 0.6729-0.1373-0.4536 ( 3206 PWs) bands (ev): -6.7515 -6.7515 -5.5229 -5.5229 -2.5403 -2.5403 2.1756 2.1756 2.4663 2.4663 3.0762 3.0762 3.5236 3.5236 3.6064 3.6064 4.0652 4.0652 4.4047 4.4047 4.7844 4.7844 5.0800 5.0800 5.2959 5.2959 6.6022 6.6022 8.0385 8.0385 10.0153 10.0153 10.4719 10.4719 11.5496 11.5496 k = 0.6667-0.1273-0.4343 ( 3206 PWs) bands (ev): -6.8057 -6.8057 -5.5420 -5.5420 -2.4711 -2.4711 2.2534 2.2534 2.5192 2.5192 3.0897 3.0897 3.5174 3.5174 3.6012 3.6012 4.0554 4.0554 4.3586 4.3586 4.7735 4.7735 5.0983 5.0983 5.3606 5.3606 6.6331 6.6331 8.1159 8.1159 9.9653 9.9653 10.3606 10.3606 11.4858 11.4858 k = 0.6605-0.1174-0.4150 ( 3204 PWs) bands (ev): -6.8585 -6.8585 -5.5615 -5.5615 -2.4030 -2.4030 2.3352 2.3352 2.5750 2.5750 3.1009 3.1009 3.5080 3.5080 3.5972 3.5972 4.0459 4.0459 4.3150 4.3150 4.7575 4.7575 5.1233 5.1233 5.4235 5.4235 6.6677 6.6677 8.1939 8.1939 9.9141 9.9141 10.2445 10.2445 11.4238 11.4238 k = 0.6544-0.1074-0.3957 ( 3200 PWs) bands (ev): -6.9098 -6.9098 -5.5813 -5.5813 -2.3361 -2.3361 2.4208 2.4208 2.6337 2.6337 3.1101 3.1101 3.4956 3.4956 3.5939 3.5939 4.0370 4.0370 4.2744 4.2744 4.7389 4.7389 5.1530 5.1530 5.4833 5.4833 6.7062 6.7062 8.2712 8.2712 9.8612 9.8612 10.1247 10.1247 11.3640 11.3640 k = 0.6482-0.0974-0.3764 ( 3194 PWs) bands (ev): -6.9596 -6.9596 -5.6013 -5.6013 -2.2707 -2.2707 2.5097 2.5097 2.6951 2.6951 3.1173 3.1173 3.4811 3.4811 3.5908 3.5908 4.0288 4.0288 4.2372 4.2372 4.7195 4.7195 5.1857 5.1857 5.5389 5.5389 6.7488 6.7488 8.3469 8.3469 9.8058 9.8058 10.0023 10.0023 11.3074 11.3074 k = 0.6420-0.0874-0.3571 ( 3198 PWs) bands (ev): -7.0078 -7.0078 -5.6213 -5.6213 -2.2069 -2.2069 2.6013 2.6013 2.7591 2.7591 3.1229 3.1229 3.4651 3.4651 3.5873 3.5873 4.0214 4.0214 4.2036 4.2036 4.7005 4.7005 5.2201 5.2201 5.5897 5.5897 6.7954 6.7954 8.4197 8.4197 9.7469 9.7469 9.8789 9.8789 11.2550 11.2550 k = 0.6358-0.0774-0.3378 ( 3192 PWs) bands (ev): -7.0542 -7.0542 -5.6414 -5.6414 -2.1449 -2.1449 2.6947 2.6947 2.8253 2.8253 3.1275 3.1275 3.4486 3.4486 3.5834 3.5834 4.0151 4.0151 4.1742 4.1742 4.6826 4.6826 5.2555 5.2555 5.6354 5.6354 6.8456 6.8456 8.4880 8.4880 9.6814 9.6814 9.7583 9.7583 11.2082 11.2082 k = 0.6297-0.0674-0.3185 ( 3192 PWs) bands (ev): -7.0990 -7.0990 -5.6613 -5.6613 -2.0849 -2.0849 2.7884 2.7884 2.8933 2.8933 3.1318 3.1318 3.4324 3.4324 3.5789 3.5789 4.0098 4.0098 4.1492 4.1492 4.6663 4.6663 5.2913 5.2913 5.6756 5.6756 6.8987 6.8987 8.5502 8.5502 9.5965 9.5965 9.6545 9.6545 11.1685 11.1685 k = 0.6235-0.0575-0.2993 ( 3190 PWs) bands (ev): -7.1419 -7.1419 -5.6809 -5.6809 -2.0270 -2.0270 2.8792 2.8792 2.9623 2.9623 3.1380 3.1380 3.4178 3.4178 3.5740 3.5740 4.0055 4.0055 4.1291 4.1291 4.6520 4.6520 5.3269 5.3269 5.7105 5.7105 6.9533 6.9533 8.6043 8.6043 9.4853 9.4853 9.5760 9.5760 11.1371 11.1371 k = 0.6173-0.0475-0.2800 ( 3192 PWs) bands (ev): -7.1830 -7.1830 -5.7002 -5.7002 -1.9713 -1.9713 2.9595 2.9595 3.0321 3.0321 3.1512 3.1512 3.4067 3.4067 3.5695 3.5695 4.0021 4.0021 4.1143 4.1143 4.6398 4.6398 5.3621 5.3621 5.7403 5.7403 7.0077 7.0077 8.6479 8.6479 9.3685 9.3685 9.5050 9.5050 11.1154 11.1154 k = 0.6111-0.0375-0.2607 ( 3186 PWs) bands (ev): -7.2222 -7.2222 -5.7191 -5.7191 -1.9181 -1.9181 3.0149 3.0149 3.1007 3.1007 3.1826 3.1826 3.4024 3.4024 3.5663 3.5663 3.9997 3.9997 4.1053 4.1053 4.6301 4.6301 5.3966 5.3966 5.7654 5.7654 7.0596 7.0596 8.6775 8.6775 9.2558 9.2558 9.4363 9.4363 11.1042 11.1042 k = 0.6050-0.0275-0.2414 ( 3192 PWs) bands (ev): -7.2595 -7.2595 -5.7375 -5.7375 -1.8673 -1.8673 3.0393 3.0393 3.1587 3.1587 3.2381 3.2381 3.4114 3.4114 3.5665 3.5665 3.9982 3.9982 4.1028 4.1028 4.6232 4.6232 5.4301 5.4301 5.7864 5.7864 7.1060 7.1060 8.6892 8.6892 9.1511 9.1511 9.3719 9.3719 11.1042 11.1042 k = 0.5988-0.0175-0.2221 ( 3190 PWs) bands (ev): -7.2949 -7.2949 -5.7552 -5.7552 -1.8192 -1.8192 3.0441 3.0441 3.1987 3.1987 3.2984 3.2984 3.4445 3.4445 3.5733 3.5733 3.9982 3.9982 4.1074 4.1074 4.6196 4.6196 5.4625 5.4625 5.8037 5.8037 7.1433 7.1433 8.6787 8.6787 9.0575 9.0575 9.3161 9.3161 11.1153 11.1153 k = 0.5926-0.0076-0.2028 ( 3180 PWs) bands (ev): -7.3282 -7.3282 -5.7723 -5.7723 -1.7738 -1.7738 3.0396 3.0396 3.2197 3.2197 3.3433 3.3433 3.5053 3.5053 3.5914 3.5914 4.0003 4.0003 4.1200 4.1200 4.6200 4.6200 5.4935 5.4935 5.8180 5.8180 7.1676 7.1676 8.6441 8.6441 8.9767 8.9767 9.2733 9.2733 11.1369 11.1369 k = 0.5864 0.0024-0.1835 ( 3174 PWs) bands (ev): -7.3596 -7.3596 -5.7886 -5.7886 -1.7311 -1.7311 3.0304 3.0304 3.2269 3.2269 3.3702 3.3702 3.5778 3.5778 3.6257 3.6257 4.0059 4.0059 4.1418 4.1418 4.6253 4.6253 5.5230 5.5230 5.8297 5.8297 7.1748 7.1748 8.5868 8.5868 8.9099 8.9099 9.2452 9.2452 11.1682 11.1682 k = 0.5803 0.0124-0.1642 ( 3172 PWs) bands (ev): -7.3888 -7.3888 -5.8041 -5.8041 -1.6913 -1.6913 3.0186 3.0186 3.2265 3.2265 3.3829 3.3829 3.6382 3.6382 3.6829 3.6829 4.0169 4.0169 4.1742 4.1742 4.6368 4.6368 5.5509 5.5509 5.8394 5.8394 7.1616 7.1616 8.5105 8.5105 8.8597 8.8597 9.2299 9.2299 11.2077 11.2077 k = 0.5741 0.0224-0.1450 ( 3168 PWs) bands (ev): -7.4161 -7.4161 -5.8187 -5.8187 -1.6543 -1.6543 3.0054 3.0054 3.2228 3.2228 3.3862 3.3862 3.6833 3.6833 3.7499 3.7499 4.0361 4.0361 4.2183 4.2183 4.6561 4.6561 5.5770 5.5770 5.8475 5.8475 7.1262 7.1262 8.4184 8.4184 8.8292 8.8292 9.2236 9.2236 11.2540 11.2540 k = 0.5679 0.0324-0.1257 ( 3164 PWs) bands (ev): -7.4412 -7.4412 -5.8323 -5.8323 -1.6202 -1.6202 2.9914 2.9914 3.2176 3.2176 3.3843 3.3843 3.7204 3.7204 3.8066 3.8066 4.0661 4.0661 4.2746 4.2746 4.6852 4.6852 5.6012 5.6012 5.8547 5.8547 7.0688 7.0688 8.3138 8.3138 8.8196 8.8196 9.2230 9.2230 11.3052 11.3052 k = 0.5617 0.0423-0.1064 ( 3168 PWs) bands (ev): -7.4642 -7.4642 -5.8449 -5.8449 -1.5891 -1.5891 2.9773 2.9773 3.2119 3.2119 3.3796 3.3796 3.7501 3.7501 3.8469 3.8469 4.1057 4.1057 4.3432 4.3432 4.7258 4.7258 5.6231 5.6231 5.8613 5.8613 6.9918 6.9918 8.2004 8.2004 8.8283 8.8283 9.2260 9.2260 11.3597 11.3597 k = 0.5556 0.0523-0.0871 ( 3164 PWs) bands (ev): -7.4850 -7.4850 -5.8565 -5.8565 -1.5609 -1.5609 2.9635 2.9635 3.2063 3.2063 3.3737 3.3737 3.7728 3.7728 3.8728 3.8728 4.1484 4.1484 4.4239 4.4239 4.7786 4.7786 5.6427 5.6427 5.8680 5.8680 6.8985 6.8985 8.0815 8.0815 8.8511 8.8511 9.2316 9.2316 11.4155 11.4155 k = 0.5494 0.0623-0.0678 ( 3160 PWs) bands (ev): -7.5037 -7.5037 -5.8670 -5.8670 -1.5357 -1.5357 2.9504 2.9504 3.2009 3.2009 3.3674 3.3674 3.7899 3.7899 3.8891 3.8891 4.1869 4.1869 4.5158 4.5158 4.8424 4.8424 5.6596 5.6596 5.8753 5.8753 6.7928 6.7928 7.9603 7.9603 8.8828 8.8828 9.2394 9.2394 11.4710 11.4710 k = 0.5432 0.0723-0.0485 ( 3154 PWs) bands (ev): -7.5203 -7.5203 -5.8763 -5.8763 -1.5135 -1.5135 2.9382 2.9382 3.1959 3.1959 3.3613 3.3613 3.8024 3.8024 3.8998 3.8998 4.2178 4.2178 4.6169 4.6169 4.9144 4.9144 5.6732 5.6732 5.8839 5.8839 6.6787 6.6787 7.8398 7.8398 8.9185 8.9185 9.2494 9.2494 11.5244 11.5244 k = 0.5370 0.0823-0.0292 ( 3148 PWs) bands (ev): -7.5346 -7.5346 -5.8845 -5.8845 -1.4943 -1.4943 2.9273 2.9273 3.1914 3.1914 3.3557 3.3557 3.8116 3.8116 3.9070 3.9070 4.2409 4.2409 4.7246 4.7246 4.9905 4.9905 5.6829 5.6829 5.8941 5.8941 6.5598 6.5598 7.7228 7.7228 8.9540 8.9540 9.2620 9.2620 11.5743 11.5743 k = 0.5309 0.0922-0.0099 ( 3148 PWs) bands (ev): -7.5468 -7.5468 -5.8914 -5.8914 -1.4780 -1.4780 2.9177 2.9177 3.1875 3.1875 3.3508 3.3508 3.8183 3.8183 3.9121 3.9121 4.2577 4.2577 4.8356 4.8356 5.0668 5.0668 5.6878 5.6878 5.9063 5.9063 6.4400 6.4400 7.6126 7.6126 8.9859 8.9859 9.2768 9.2768 11.6192 11.6192 k = 0.5247 0.1022 0.0093 ( 3146 PWs) bands (ev): -7.5568 -7.5568 -5.8971 -5.8971 -1.4647 -1.4647 2.9097 2.9097 3.1842 3.1842 3.3466 3.3466 3.8232 3.8232 3.9158 3.9158 4.2694 4.2694 4.9457 4.9457 5.1400 5.1400 5.6865 5.6865 5.9202 5.9202 6.3240 6.3240 7.5127 7.5127 9.0120 9.0120 9.2930 9.2930 11.6578 11.6578 k = 0.5185 0.1122 0.0286 ( 3142 PWs) bands (ev): -7.5645 -7.5645 -5.9016 -5.9016 -1.4543 -1.4543 2.9034 2.9034 3.1816 3.1816 3.3433 3.3433 3.8266 3.8266 3.9184 3.9184 4.2775 4.2775 5.0482 5.0482 5.2089 5.2089 5.6766 5.6766 5.9345 5.9345 6.2183 6.2183 7.4275 7.4275 9.0316 9.0316 9.3091 9.3091 11.6890 11.6890 k = 0.5123 0.1222 0.0479 ( 3144 PWs) bands (ev): -7.5701 -7.5701 -5.9048 -5.9048 -1.4469 -1.4469 2.8989 2.8989 3.1797 3.1797 3.3409 3.3409 3.8288 3.8288 3.9201 3.9201 4.2827 4.2827 5.1313 5.1313 5.2758 5.2758 5.6558 5.6558 5.9467 5.9467 6.1321 6.1321 7.3615 7.3615 9.0449 9.0449 9.3227 9.3227 11.7120 11.7120 k = 0.5062 0.1322 0.0672 ( 3138 PWs) bands (ev): -7.5734 -7.5734 -5.9067 -5.9067 -1.4425 -1.4425 2.8961 2.8961 3.1786 3.1786 3.3395 3.3395 3.8301 3.8301 3.9211 3.9211 4.2857 4.2857 5.1823 5.1823 5.3380 5.3380 5.6265 5.6265 5.9541 5.9541 6.0766 6.0766 7.3195 7.3195 9.0525 9.0525 9.3319 9.3319 11.7260 11.7260 k = 0.5000 0.1421 0.0865 ( 3136 PWs) bands (ev): -7.5745 -7.5745 -5.9074 -5.9074 -1.4410 -1.4410 2.8952 2.8952 3.1782 3.1782 3.3391 3.3391 3.8306 3.8306 3.9214 3.9214 4.2866 4.2866 5.1987 5.1987 5.3679 5.3679 5.6092 5.6092 5.9560 5.9560 6.0580 6.0580 7.3051 7.3051 9.0550 9.0550 9.3351 9.3351 11.7308 11.7308 k = 0.5000 0.1421 0.0865 ( 3136 PWs) bands (ev): -7.5745 -7.5745 -5.9074 -5.9074 -1.4410 -1.4410 2.8952 2.8952 3.1782 3.1782 3.3391 3.3391 3.8306 3.8306 3.9214 3.9214 4.2866 4.2866 5.1987 5.1987 5.3679 5.3679 5.6092 5.6092 5.9560 5.9560 6.0580 6.0580 7.3051 7.3051 9.0550 9.0550 9.3351 9.3351 11.7308 11.7308 k = 0.4792 0.1362 0.0829 ( 3148 PWs) bands (ev): -7.5749 -7.5749 -5.9065 -5.9065 -1.4427 -1.4427 2.8971 2.8971 3.1782 3.1782 3.3393 3.3393 3.8308 3.8308 3.9213 3.9213 4.2871 4.2871 5.1955 5.1955 5.3661 5.3661 5.6127 5.6127 5.9587 5.9587 6.0564 6.0564 7.3066 7.3066 9.0532 9.0532 9.3333 9.3333 11.7221 11.7221 k = 0.4583 0.1303 0.0793 ( 3154 PWs) bands (ev): -7.5759 -7.5759 -5.9038 -5.9038 -1.4478 -1.4478 2.9028 2.9028 3.1784 3.1784 3.3400 3.3400 3.8316 3.8316 3.9212 3.9212 4.2886 4.2886 5.1862 5.1862 5.3607 5.3607 5.6226 5.6226 5.9665 5.9665 6.0516 6.0516 7.3112 7.3112 9.0477 9.0477 9.3276 9.3276 11.6967 11.6967 k = 0.4375 0.1244 0.0757 ( 3148 PWs) bands (ev): -7.5776 -7.5776 -5.8995 -5.8995 -1.4562 -1.4562 2.9122 2.9122 3.1787 3.1787 3.3412 3.3412 3.8331 3.8331 3.9211 3.9211 4.2913 4.2913 5.1719 5.1719 5.3521 5.3521 5.6380 5.6380 5.9790 5.9790 6.0439 6.0439 7.3187 7.3187 9.0388 9.0388 9.3183 9.3183 11.6564 11.6564 k = 0.4167 0.1185 0.0721 ( 3154 PWs) bands (ev): -7.5800 -7.5800 -5.8935 -5.8935 -1.4677 -1.4677 2.9250 2.9250 3.1790 3.1790 3.3429 3.3429 3.8350 3.8350 3.9209 3.9209 4.2950 4.2950 5.1536 5.1536 5.3407 5.3407 5.6573 5.6573 5.9959 5.9959 6.0336 6.0336 7.3290 7.3290 9.0265 9.0265 9.3056 9.3056 11.6036 11.6036 k = 0.3958 0.1125 0.0685 ( 3151 PWs) bands (ev): -7.5830 -7.5830 -5.8860 -5.8860 -1.4821 -1.4821 2.9409 2.9409 3.1795 3.1795 3.3452 3.3452 3.8374 3.8374 3.9206 3.9206 4.2999 4.2999 5.1325 5.1325 5.3271 5.3271 5.6788 5.6788 6.0165 6.0165 6.0216 6.0216 7.3421 7.3421 9.0110 9.0110 9.2895 9.2895 11.5408 11.5408 k = 0.3750 0.1066 0.0649 ( 3166 PWs) bands (ev): -7.5865 -7.5865 -5.8771 -5.8771 -1.4991 -1.4991 2.9594 2.9594 3.1800 3.1800 3.3481 3.3481 3.8404 3.8404 3.9202 3.9202 4.3059 4.3059 5.1095 5.1095 5.3119 5.3119 5.7008 5.7008 6.0087 6.0087 6.0400 6.0400 7.3576 7.3576 8.9926 8.9926 9.2705 9.2705 11.4704 11.4704 k = 0.3542 0.1007 0.0613 ( 3163 PWs) bands (ev): -7.5904 -7.5904 -5.8669 -5.8669 -1.5183 -1.5183 2.9800 2.9800 3.1806 3.1806 3.3517 3.3517 3.8438 3.8438 3.9199 3.9199 4.3133 4.3133 5.0855 5.0855 5.2956 5.2956 5.7210 5.7210 5.9966 5.9966 6.0660 6.0660 7.3753 7.3753 8.9717 8.9717 9.2487 9.2487 11.3944 11.3944 k = 0.3333 0.0948 0.0577 ( 3163 PWs) bands (ev): -7.5947 -7.5947 -5.8557 -5.8557 -1.5396 -1.5396 3.0021 3.0021 3.1812 3.1812 3.3562 3.3562 3.8477 3.8477 3.9195 3.9195 4.3221 4.3221 5.0609 5.0609 5.2786 5.2786 5.7368 5.7368 5.9876 5.9876 6.0939 6.0939 7.3950 7.3950 8.9486 8.9486 9.2246 9.2246 11.3144 11.3144 k = 0.3125 0.0888 0.0541 ( 3163 PWs) bands (ev): -7.5994 -7.5994 -5.8435 -5.8435 -1.5623 -1.5623 3.0251 3.0251 3.1820 3.1820 3.3617 3.3617 3.8520 3.8520 3.9190 3.9190 4.3323 4.3323 5.0362 5.0362 5.2613 5.2613 5.7452 5.7452 5.9844 5.9844 6.1231 6.1231 7.4164 7.4164 8.9236 8.9236 9.1986 9.1986 11.2320 11.2320 k = 0.2917 0.0829 0.0505 ( 3163 PWs) bands (ev): -7.6042 -7.6042 -5.8307 -5.8307 -1.5862 -1.5862 3.0483 3.0483 3.1827 3.1827 3.3681 3.3681 3.8566 3.8566 3.9186 3.9186 4.3441 4.3441 5.0119 5.0119 5.2440 5.2440 5.7438 5.7438 5.9891 5.9891 6.1531 6.1531 7.4393 7.4393 8.8972 8.8972 9.1710 9.1710 11.1485 11.1485 k = 0.2708 0.0770 0.0469 ( 3163 PWs) bands (ev): -7.6091 -7.6091 -5.8173 -5.8173 -1.6108 -1.6108 3.0710 3.0710 3.1835 3.1835 3.3757 3.3757 3.8615 3.8615 3.9181 3.9181 4.3575 4.3575 4.9880 4.9880 5.2271 5.2271 5.7326 5.7326 6.0018 6.0018 6.1835 6.1835 7.4632 7.4632 8.8700 8.8700 9.1424 9.1424 11.0649 11.0649 k = 0.2500 0.0711 0.0432 ( 3169 PWs) bands (ev): -7.6141 -7.6141 -5.8038 -5.8038 -1.6357 -1.6357 3.0926 3.0926 3.1843 3.1843 3.3844 3.3844 3.8666 3.8666 3.9176 3.9176 4.3725 4.3725 4.9649 4.9649 5.2108 5.2108 5.7132 5.7132 6.0209 6.0209 6.2138 6.2138 7.4878 7.4878 8.8422 8.8422 9.1131 9.1131 10.9823 10.9823 k = 0.2292 0.0652 0.0396 ( 3172 PWs) bands (ev): -7.6190 -7.6190 -5.7902 -5.7902 -1.6605 -1.6605 3.1127 3.1127 3.1851 3.1851 3.3943 3.3943 3.8719 3.8719 3.9172 3.9172 4.3891 4.3891 4.9426 4.9426 5.1951 5.1951 5.6881 5.6881 6.0439 6.0439 6.2437 6.2437 7.5127 7.5127 8.8145 8.8145 9.0837 9.0837 10.9017 10.9017 k = 0.2083 0.0592 0.0360 ( 3172 PWs) bands (ev): -7.6238 -7.6238 -5.7768 -5.7768 -1.6847 -1.6847 3.1307 3.1307 3.1859 3.1859 3.4052 3.4052 3.8772 3.8772 3.9167 3.9167 4.4074 4.4074 4.9214 4.9214 5.1805 5.1805 5.6592 5.6592 6.0690 6.0690 6.2727 6.2727 7.5377 7.5377 8.7872 8.7872 9.0547 9.0547 10.8240 10.8240 k = 0.1875 0.0533 0.0324 ( 3172 PWs) bands (ev): -7.6284 -7.6284 -5.7638 -5.7638 -1.7080 -1.7080 3.1465 3.1465 3.1867 3.1867 3.4168 3.4168 3.8824 3.8824 3.9163 3.9163 4.4271 4.4271 4.9013 4.9013 5.1668 5.1668 5.6282 5.6282 6.0946 6.0946 6.3005 6.3005 7.5621 7.5621 8.7610 8.7610 9.0265 9.0265 10.7501 10.7501 k = 0.1667 0.0474 0.0288 ( 3172 PWs) bands (ev): -7.6327 -7.6327 -5.7516 -5.7516 -1.7300 -1.7300 3.1600 3.1600 3.1874 3.1874 3.4288 3.4288 3.8875 3.8875 3.9160 3.9160 4.4481 4.4481 4.8823 4.8823 5.1543 5.1543 5.5963 5.5963 6.1197 6.1197 6.3266 6.3266 7.5856 7.5856 8.7362 8.7362 8.9996 8.9996 10.6810 10.6810 k = 0.1458 0.0415 0.0252 ( 3178 PWs) bands (ev): -7.6367 -7.6367 -5.7401 -5.7401 -1.7503 -1.7503 3.1712 3.1712 3.1880 3.1880 3.4406 3.4406 3.8922 3.8922 3.9156 3.9156 4.4699 4.4699 4.8646 4.8646 5.1431 5.1431 5.5647 5.5647 6.1434 6.1434 6.3508 6.3508 7.6077 7.6077 8.7133 8.7133 8.9745 8.9745 10.6174 10.6174 k = 0.1250 0.0355 0.0216 ( 3189 PWs) bands (ev): -7.6402 -7.6402 -5.7298 -5.7298 -1.7686 -1.7686 3.1803 3.1803 3.1886 3.1886 3.4520 3.4520 3.8966 3.8966 3.9152 3.9152 4.4921 4.4921 4.8482 4.8482 5.1332 5.1332 5.5343 5.5343 6.1653 6.1653 6.3726 6.3726 7.6281 7.6281 8.6926 8.6926 8.9517 8.9517 10.5601 10.5601 k = 0.1042 0.0296 0.0180 ( 3177 PWs) bands (ev): -7.6433 -7.6433 -5.7207 -5.7207 -1.7846 -1.7846 3.1877 3.1877 3.1892 3.1892 3.4624 3.4624 3.9005 3.9005 3.9150 3.9150 4.5139 4.5139 4.8333 4.8333 5.1248 5.1248 5.5062 5.5062 6.1847 6.1847 6.3917 6.3917 7.6461 7.6461 8.6746 8.6746 8.9316 8.9316 10.5101 10.5101 k = 0.0833 0.0237 0.0144 ( 3180 PWs) bands (ev): -7.6459 -7.6459 -5.7130 -5.7130 -1.7980 -1.7980 3.1897 3.1897 3.1934 3.1934 3.4713 3.4713 3.9038 3.9038 3.9148 3.9148 4.5345 4.5345 4.8199 4.8199 5.1178 5.1178 5.4813 5.4813 6.2011 6.2011 6.4078 6.4078 7.6615 7.6615 8.6596 8.6596 8.9145 8.9145 10.4680 10.4680 k = 0.0625 0.0178 0.0108 ( 3177 PWs) bands (ev): -7.6479 -7.6479 -5.7069 -5.7069 -1.8087 -1.8087 3.1900 3.1900 3.1976 3.1976 3.4786 3.4786 3.9064 3.9064 3.9146 3.9146 4.5527 4.5527 4.8084 4.8084 5.1123 5.1123 5.4606 5.4606 6.2143 6.2143 6.4206 6.4206 7.6738 7.6738 8.6476 8.6476 8.9009 8.9009 10.4344 10.4344 k = 0.0417 0.0118 0.0072 ( 3168 PWs) bands (ev): -7.6494 -7.6494 -5.7024 -5.7024 -1.8165 -1.8165 3.1903 3.1903 3.2005 3.2005 3.4840 3.4840 3.9084 3.9084 3.9145 3.9145 4.5673 4.5673 4.7993 4.7993 5.1084 5.1084 5.4450 5.4450 6.2240 6.2240 6.4299 6.4299 7.6829 7.6829 8.6390 8.6390 8.8910 8.8910 10.4100 10.4100 k = 0.0208 0.0059 0.0036 ( 3165 PWs) bands (ev): -7.6503 -7.6503 -5.6997 -5.6997 -1.8212 -1.8212 3.1905 3.1905 3.2022 3.2022 3.4873 3.4873 3.9096 3.9096 3.9145 3.9145 4.5769 4.5769 4.7934 4.7934 5.1060 5.1060 5.4354 5.4354 6.2299 6.2299 6.4356 6.4356 7.6884 7.6884 8.6338 8.6338 8.8849 8.8849 10.3952 10.3952 k = 0.0000 0.0000 0.0000 ( 3159 PWs) bands (ev): -7.6506 -7.6506 -5.6988 -5.6988 -1.8228 -1.8228 3.1906 3.1906 3.2028 3.2028 3.4884 3.4884 3.9100 3.9100 3.9145 3.9145 4.5802 4.5802 4.7913 4.7913 5.1052 5.1052 5.4321 5.4321 6.2318 6.2318 6.4375 6.4375 7.6902 7.6902 8.6320 8.6320 8.8829 8.8829 10.3902 10.3902 k = 0.0000 0.0000 0.0000 ( 3159 PWs) bands (ev): -7.6506 -7.6506 -5.6988 -5.6988 -1.8228 -1.8228 3.1906 3.1906 3.2028 3.2028 3.4884 3.4884 3.9100 3.9100 3.9145 3.9145 4.5802 4.5802 4.7913 4.7913 5.1052 5.1052 5.4321 5.4321 6.2318 6.2318 6.4375 6.4375 7.6902 7.6902 8.6320 8.6320 8.8829 8.8829 10.3902 10.3902 k = 0.0062-0.0101-0.0195 ( 3161 PWs) bands (ev): -7.6495 -7.6495 -5.6983 -5.6983 -1.8233 -1.8233 3.1900 3.1900 3.2020 3.2020 3.4866 3.4866 3.9088 3.9088 3.9135 3.9135 4.5465 4.5465 4.8147 4.8147 5.1176 5.1176 5.4339 5.4339 6.2242 6.2242 6.4273 6.4273 7.7062 7.7062 8.6305 8.6305 8.8793 8.8793 10.4021 10.4021 k = 0.0125-0.0201-0.0389 ( 3172 PWs) bands (ev): -7.6460 -7.6460 -5.6968 -5.6968 -1.8251 -1.8251 3.1883 3.1883 3.1997 3.1997 3.4812 3.4812 3.9039 3.9039 3.9118 3.9118 4.4750 4.4750 4.8536 4.8536 5.1556 5.1556 5.4397 5.4397 6.1992 6.1992 6.4015 6.4015 7.7512 7.7512 8.6247 8.6247 8.8712 8.8712 10.4366 10.4366 k = 0.0187-0.0302-0.0584 ( 3178 PWs) bands (ev): -7.6402 -7.6402 -5.6943 -5.6943 -1.8281 -1.8281 3.1849 3.1849 3.1960 3.1960 3.4720 3.4720 3.8939 3.8939 3.9104 3.9104 4.3948 4.3948 4.8807 4.8807 5.2166 5.2166 5.4509 5.4509 6.1531 6.1531 6.3708 6.3708 7.8179 7.8179 8.6112 8.6112 8.8652 8.8652 10.4913 10.4913 k = 0.0249-0.0403-0.0778 ( 3188 PWs) bands (ev): -7.6321 -7.6321 -5.6908 -5.6908 -1.8324 -1.8324 3.1793 3.1793 3.1913 3.1913 3.4588 3.4588 3.8788 3.8788 3.9087 3.9087 4.3171 4.3171 4.8922 4.8922 5.2893 5.2893 5.4707 5.4707 6.0860 6.0860 6.3437 6.3437 7.8975 7.8975 8.5869 8.5869 8.8698 8.8698 10.5626 10.5626 k = 0.0311-0.0503-0.0973 ( 3196 PWs) bands (ev): -7.6217 -7.6217 -5.6863 -5.6863 -1.8380 -1.8380 3.1706 3.1706 3.1853 3.1853 3.4416 3.4416 3.8584 3.8584 3.9068 3.9068 4.2473 4.2473 4.8913 4.8913 5.3568 5.3568 5.5063 5.5063 6.0041 6.0041 6.3219 6.3219 7.9815 7.9815 8.5518 8.5518 8.8903 8.8903 10.6472 10.6472 k = 0.0374-0.0604-0.1167 ( 3200 PWs) bands (ev): -7.6091 -7.6091 -5.6809 -5.6809 -1.8450 -1.8450 3.1585 3.1585 3.1775 3.1775 3.4207 3.4207 3.8329 3.8329 3.9044 3.9044 4.1886 4.1886 4.8800 4.8800 5.4048 5.4048 5.5633 5.5633 5.9166 5.9166 6.3051 6.3051 8.0623 8.0623 8.5107 8.5107 8.9285 8.9285 10.7417 10.7417 k = 0.0436-0.0705-0.1362 ( 3198 PWs) bands (ev): -7.5941 -7.5941 -5.6745 -5.6745 -1.8536 -1.8536 3.1421 3.1421 3.1669 3.1669 3.3971 3.3971 3.8036 3.8036 3.9016 3.9016 4.1419 4.1419 4.8590 4.8590 5.4342 5.4342 5.6302 5.6302 5.8338 5.8338 6.2942 6.2942 8.1324 8.1324 8.4706 8.4706 8.9837 8.9837 10.8434 10.8434 k = 0.0498-0.0805-0.1557 ( 3198 PWs) bands (ev): -7.5769 -7.5769 -5.6672 -5.6672 -1.8638 -1.8638 3.1195 3.1195 3.1530 3.1530 3.3727 3.3727 3.7729 3.7729 3.8983 3.8983 4.1063 4.1063 4.8278 4.8278 5.4495 5.4495 5.6777 5.6777 5.7781 5.7781 6.2927 6.2927 8.1833 8.1833 8.4412 8.4412 9.0545 9.0545 10.9499 10.9499 k = 0.0561-0.0906-0.1751 ( 3200 PWs) bands (ev): -7.5574 -7.5574 -5.6591 -5.6591 -1.8758 -1.8758 3.0882 3.0882 3.1360 3.1360 3.3504 3.3504 3.7433 3.7433 3.8945 3.8945 4.0795 4.0795 4.7860 4.7860 5.4451 5.4451 5.6709 5.6709 5.7850 5.7850 6.3064 6.3064 8.2064 8.2064 8.4331 8.4331 9.1384 9.1384 11.0594 11.0594 k = 0.0623-0.1007-0.1946 ( 3202 PWs) bands (ev): -7.5357 -7.5357 -5.6501 -5.6501 -1.8897 -1.8897 3.0469 3.0469 3.1167 3.1167 3.3323 3.3323 3.7164 3.7164 3.8901 3.8901 4.0594 4.0594 4.7332 4.7332 5.4137 5.4137 5.6643 5.6643 5.8026 5.8026 6.3404 6.3404 8.2028 8.2028 8.4485 8.4485 9.2320 9.2320 11.1702 11.1702 k = 0.0685-0.1108-0.2140 ( 3204 PWs) bands (ev): -7.5117 -7.5117 -5.6404 -5.6404 -1.9057 -1.9057 2.9962 2.9962 3.0954 3.0954 3.3192 3.3192 3.6927 3.6927 3.8852 3.8852 4.0439 4.0439 4.6700 4.6700 5.3634 5.3634 5.6811 5.6811 5.7995 5.7995 6.3946 6.3946 8.1859 8.1859 8.4771 8.4771 9.3313 9.3313 11.2807 11.2807 k = 0.0747-0.1208-0.2335 ( 3194 PWs) bands (ev): -7.4855 -7.4855 -5.6299 -5.6299 -1.9239 -1.9239 2.9387 2.9387 3.0723 3.0723 3.3104 3.3104 3.6720 3.6720 3.8797 3.8797 4.0318 4.0318 4.5975 4.5975 5.3074 5.3074 5.7103 5.7103 5.7772 5.7772 6.4637 6.4637 8.1678 8.1678 8.5100 8.5100 9.4324 9.4324 11.3895 11.3895 k = 0.0810-0.1309-0.2529 ( 3194 PWs) bands (ev): -7.4572 -7.4572 -5.6187 -5.6187 -1.9445 -1.9445 2.8772 2.8772 3.0473 3.0473 3.3048 3.3048 3.6538 3.6538 3.8735 3.8735 4.0221 4.0221 4.5178 4.5178 5.2522 5.2522 5.7166 5.7166 5.7697 5.7697 6.5408 6.5408 8.1546 8.1546 8.5438 8.5438 9.5317 9.5317 11.4951 11.4951 k = 0.0872-0.1410-0.2724 ( 3198 PWs) bands (ev): -7.4266 -7.4266 -5.6069 -5.6069 -1.9676 -1.9676 2.8144 2.8144 3.0204 3.0204 3.3015 3.3015 3.6372 3.6372 3.8666 3.8666 4.0140 4.0140 4.4334 4.4334 5.1998 5.1998 5.6686 5.6686 5.8099 5.8099 6.6204 6.6204 8.1494 8.1494 8.5773 8.5773 9.6258 9.6258 11.5960 11.5960 k = 0.0934-0.1510-0.2919 ( 3192 PWs) bands (ev): -7.3940 -7.3940 -5.5945 -5.5945 -1.9933 -1.9933 2.7521 2.7521 2.9915 2.9915 3.2996 3.2996 3.6215 3.6215 3.8589 3.8589 4.0070 4.0070 4.3468 4.3468 5.1500 5.1500 5.6059 5.6059 5.8599 5.8599 6.6990 6.6990 8.1539 8.1539 8.6105 8.6105 9.7119 9.7119 11.6902 11.6902 k = 0.0997-0.1611-0.3113 ( 3192 PWs) bands (ev): -7.3592 -7.3592 -5.5816 -5.5816 -2.0219 -2.0219 2.6918 2.6918 2.9607 2.9607 3.2987 3.2987 3.6061 3.6061 3.8503 3.8503 4.0004 4.0004 4.2607 4.2607 5.1023 5.1023 5.5357 5.5357 5.9139 5.9139 6.7739 6.7739 8.1688 8.1688 8.6435 8.6435 9.7877 9.7877 11.7757 11.7757 k = 0.1059-0.1712-0.3308 ( 3194 PWs) bands (ev): -7.3224 -7.3224 -5.5683 -5.5683 -2.0533 -2.0533 2.6346 2.6346 2.9278 2.9278 3.2984 3.2984 3.5901 3.5901 3.8403 3.8403 3.9933 3.9933 4.1781 4.1781 5.0560 5.0560 5.4606 5.4606 5.9706 5.9706 6.8436 6.8436 8.1944 8.1944 8.6764 8.6764 9.8513 9.8513 11.8501 11.8501 k = 0.1121-0.1812-0.3502 ( 3204 PWs) bands (ev): -7.2835 -7.2835 -5.5545 -5.5545 -2.0878 -2.0878 2.5812 2.5812 2.8927 2.8927 3.2983 3.2983 3.5729 3.5729 3.8285 3.8285 3.9833 3.9833 4.1034 4.1034 5.0107 5.0107 5.3823 5.3823 6.0293 6.0293 6.9074 6.9074 8.2304 8.2304 8.7094 8.7094 9.9015 9.9015 11.9106 11.9106 k = 0.1183-0.1913-0.3697 ( 3202 PWs) bands (ev): -7.2425 -7.2425 -5.5405 -5.5405 -2.1252 -2.1252 2.5323 2.5323 2.8555 2.8555 3.2983 3.2983 3.5536 3.5536 3.8140 3.8140 3.9637 3.9637 4.0457 4.0457 4.9658 4.9658 5.3023 5.3023 6.0894 6.0894 6.9647 6.9647 8.2764 8.2764 8.7425 8.7425 9.9376 9.9376 11.9543 11.9543 k = 0.1246-0.2014-0.3891 ( 3198 PWs) bands (ev): -7.1997 -7.1997 -5.5263 -5.5263 -2.1657 -2.1657 2.4882 2.4882 2.8160 2.8160 3.2981 3.2981 3.5317 3.5317 3.7949 3.7949 3.9268 3.9268 4.0157 4.0157 4.9210 4.9210 5.2221 5.2221 6.1506 6.1506 7.0157 7.0157 8.3314 8.3314 8.7758 8.7758 9.9599 9.9599 11.9786 11.9786 k = 0.1308-0.2114-0.4086 ( 3204 PWs) bands (ev): -7.1549 -7.1549 -5.5120 -5.5120 -2.2092 -2.2092 2.4491 2.4491 2.7743 2.7743 3.2975 3.2975 3.5062 3.5062 3.7691 3.7691 3.8859 3.8859 4.0029 4.0029 4.8761 4.8761 5.1429 5.1429 6.2122 6.2122 7.0608 7.0608 8.3944 8.3944 8.8091 8.8091 9.9691 9.9691 11.9817 11.9817 k = 0.1370-0.2215-0.4281 ( 3200 PWs) bands (ev): -7.1082 -7.1082 -5.4976 -5.4976 -2.2557 -2.2557 2.4152 2.4152 2.7305 2.7305 3.2963 3.2963 3.4771 3.4771 3.7368 3.7368 3.8529 3.8529 3.9957 3.9957 4.8309 4.8309 5.0660 5.0660 6.2739 6.2739 7.1004 7.1004 8.4640 8.4640 8.8423 8.8423 9.9665 9.9665 11.9631 11.9631 k = 0.1433-0.2316-0.4475 ( 3198 PWs) bands (ev): -7.0597 -7.0597 -5.4833 -5.4833 -2.3051 -2.3051 2.3863 2.3863 2.6845 2.6845 3.2944 3.2944 3.4446 3.4446 3.7017 3.7017 3.8274 3.8274 3.9904 3.9904 4.7854 4.7854 4.9929 4.9929 6.3351 6.3351 7.1353 7.1353 8.5391 8.5391 8.8754 8.8754 9.9539 9.9539 11.9239 11.9239 k = 0.1495-0.2416-0.4670 ( 3196 PWs) bands (ev): -7.0095 -7.0095 -5.4691 -5.4691 -2.3573 -2.3573 2.3625 2.3625 2.6368 2.6368 3.2915 3.2915 3.4096 3.4096 3.6675 3.6675 3.8055 3.8055 3.9858 3.9858 4.7394 4.7394 4.9246 4.9246 6.3954 6.3954 7.1661 7.1661 8.6183 8.6183 8.9080 8.9080 9.9334 9.9334 11.8667 11.8667 k = 0.1557-0.2517-0.4864 ( 3192 PWs) bands (ev): -6.9575 -6.9575 -5.4551 -5.4551 -2.4121 -2.4121 2.3433 2.3433 2.5878 2.5878 3.2872 3.2872 3.3739 3.3739 3.6358 3.6358 3.7843 3.7843 3.9817 3.9817 4.6931 4.6931 4.8623 4.8623 6.4540 6.4540 7.1933 7.1933 8.7006 8.7006 8.9399 8.9399 9.9073 9.9073 11.7949 11.7949 k = 0.1619-0.2618-0.5059 ( 3190 PWs) bands (ev): -6.9040 -6.9040 -5.4415 -5.4415 -2.4694 -2.4694 2.3285 2.3285 2.5379 2.5379 3.2809 3.2809 3.3390 3.3390 3.6062 3.6062 3.7623 3.7623 3.9781 3.9781 4.6469 4.6469 4.8064 4.8064 6.5105 6.5105 7.2174 7.2174 8.7846 8.7846 8.9710 8.9710 9.8779 9.8779 11.7120 11.7120 k = 0.1682-0.2719-0.5253 ( 3192 PWs) bands (ev): -6.8489 -6.8489 -5.4282 -5.4282 -2.5289 -2.5289 2.3174 2.3174 2.4880 2.4880 3.2707 3.2707 3.3078 3.3078 3.5784 3.5784 3.7386 3.7386 3.9751 3.9751 4.6014 4.6014 4.7572 4.7572 6.5641 6.5641 7.2387 7.2387 8.8690 8.8690 9.0011 9.0011 9.8476 9.8476 11.6215 11.6215 k = 0.1744-0.2819-0.5448 ( 3190 PWs) bands (ev): -6.7923 -6.7923 -5.4155 -5.4155 -2.5904 -2.5904 2.3089 2.3089 2.4389 2.4389 3.2523 3.2523 3.2850 3.2850 3.5517 3.5517 3.7131 3.7131 3.9728 3.9728 4.5575 4.5575 4.7145 4.7145 6.6140 6.6140 7.2577 7.2577 8.9514 8.9514 9.0315 9.0315 9.8186 9.8186 11.5264 11.5264 k = 0.1806-0.2920-0.5643 ( 3194 PWs) bands (ev): -6.7343 -6.7343 -5.4034 -5.4034 -2.6537 -2.6537 2.3011 2.3011 2.3927 2.3927 3.2259 3.2259 3.2705 3.2705 3.5258 3.5258 3.6861 3.6861 3.9714 3.9714 4.5158 4.5158 4.6778 4.6778 6.6593 6.6593 7.2743 7.2743 9.0217 9.0217 9.0706 9.0706 9.7932 9.7932 11.4293 11.4293 k = 0.1869-0.3021-0.5837 ( 3200 PWs) bands (ev): -6.6750 -6.6750 -5.3920 -5.3920 -2.7184 -2.7184 2.2891 2.2891 2.3542 2.3542 3.1973 3.1973 3.2582 3.2582 3.5005 3.5005 3.6583 3.6583 3.9709 3.9709 4.4769 4.4769 4.6467 4.6467 6.6993 6.6993 7.2888 7.2888 9.0606 9.0606 9.1369 9.1369 9.7731 9.7731 11.3326 11.3326 k = 0.1931-0.3121-0.6032 ( 3202 PWs) bands (ev): -6.6146 -6.6146 -5.3813 -5.3813 -2.7844 -2.7844 2.2636 2.2636 2.3320 2.3320 3.1686 3.1686 3.2459 3.2459 3.4762 3.4762 3.6306 3.6306 3.9715 3.9715 4.4409 4.4409 4.6208 4.6208 6.7329 6.7329 7.3013 7.3013 9.0843 9.0843 9.2129 9.2129 9.7598 9.7598 11.2387 11.2387 k = 0.1993-0.3222-0.6226 ( 3208 PWs) bands (ev): -6.5532 -6.5532 -5.3715 -5.3715 -2.8513 -2.8513 2.2269 2.2269 2.3235 2.3235 3.1397 3.1397 3.2333 3.2333 3.4535 3.4535 3.6037 3.6037 3.9731 3.9731 4.4077 4.4077 4.5998 4.5998 6.7593 6.7593 7.3117 7.3117 9.1036 9.1036 9.2868 9.2868 9.7542 9.7542 11.1498 11.1498 k = 0.2055-0.3323-0.6421 ( 3206 PWs) bands (ev): -6.4908 -6.4908 -5.3626 -5.3626 -2.9188 -2.9188 2.1877 2.1877 2.3194 2.3194 3.1100 3.1100 3.2209 3.2209 3.4331 3.4331 3.5784 3.5784 3.9756 3.9756 4.3773 4.3773 4.5833 4.5833 6.7778 6.7778 7.3199 7.3199 9.1213 9.1213 9.3552 9.3552 9.7564 9.7564 11.0684 11.0684 k = 0.2118-0.3423-0.6615 ( 3208 PWs) bands (ev): -6.4276 -6.4276 -5.3548 -5.3548 -2.9866 -2.9866 2.1496 2.1496 2.3151 2.3151 3.0789 3.0789 3.2095 3.2095 3.4160 3.4160 3.5551 3.5551 3.9791 3.9791 4.3495 4.3495 4.5709 4.5709 6.7875 6.7875 7.3261 7.3261 9.1391 9.1391 9.4155 9.4155 9.7661 9.7661 10.9973 10.9973 k = 0.2180-0.3524-0.6810 ( 3212 PWs) bands (ev): -6.3639 -6.3639 -5.3480 -5.3480 -3.0545 -3.0545 2.1141 2.1141 2.3085 2.3085 3.0456 3.0456 3.2000 3.2000 3.4033 3.4033 3.5339 3.5339 3.9833 3.9833 4.3242 4.3242 4.5624 4.5624 6.7880 6.7880 7.3300 7.3300 9.1586 9.1586 9.4653 9.4653 9.7821 9.7821 10.9396 10.9396 k = 0.2242-0.3625-0.7005 ( 3202 PWs) bands (ev): -6.2997 -6.2997 -5.3423 -5.3423 -3.1220 -3.1220 2.0816 2.0816 2.2985 2.2985 3.0098 3.0098 3.1933 3.1933 3.3957 3.3957 3.5148 3.5148 3.9884 3.9884 4.3013 4.3013 4.5575 4.5575 6.7790 6.7790 7.3316 7.3316 9.1808 9.1808 9.5024 9.5024 9.8034 9.8034 10.8983 10.8983 k = 0.2305-0.3725-0.7199 ( 3202 PWs) bands (ev): -6.2353 -6.2353 -5.3379 -5.3379 -3.1890 -3.1890 2.0527 2.0527 2.2841 2.2841 2.9715 2.9715 3.1899 3.1899 3.3938 3.3938 3.4976 3.4976 3.9942 3.9942 4.2809 4.2809 4.5558 4.5558 6.7606 6.7606 7.3308 7.3308 9.2066 9.2066 9.5248 9.5248 9.8286 9.8286 10.8761 10.8761 k = 0.2367-0.3826-0.7394 ( 3208 PWs) bands (ev): -6.1708 -6.1708 -5.3346 -5.3346 -3.2551 -3.2551 2.0273 2.0273 2.2652 2.2652 2.9307 2.9307 3.1901 3.1901 3.3978 3.3978 3.4821 3.4821 4.0005 4.0005 4.2628 4.2628 4.5574 4.5574 6.7329 6.7329 7.3275 7.3275 9.2363 9.2363 9.5313 9.5313 9.8573 9.8573 10.8748 10.8748 k = 0.2429-0.3927-0.7588 ( 3214 PWs) bands (ev): -6.1066 -6.1066 -5.3326 -5.3326 -3.3199 -3.3199 2.0058 2.0058 2.2418 2.2418 2.8878 2.8878 3.1938 3.1938 3.4073 3.4073 3.4685 3.4685 4.0074 4.0074 4.2473 4.2473 4.5621 4.5621 6.6965 6.6965 7.3216 7.3216 9.2693 9.2693 9.5221 9.5221 9.8892 9.8892 10.8941 10.8941 k = 0.2491-0.4027-0.7783 ( 3214 PWs) bands (ev): -6.0430 -6.0430 -5.3318 -5.3318 -3.3831 -3.3831 1.9882 1.9882 2.2144 2.2144 2.8429 2.8429 3.2008 3.2008 3.4208 3.4208 3.4575 3.4575 4.0146 4.0146 4.2342 4.2342 4.5701 4.5701 6.6521 6.6521 7.3130 7.3130 9.3041 9.3041 9.4995 9.4995 9.9247 9.9247 10.9327 10.9327 k = 0.2554-0.4128-0.7977 ( 3216 PWs) bands (ev): -5.9801 -5.9801 -5.3323 -5.3323 -3.4444 -3.4444 1.9745 1.9745 2.1837 2.1837 2.7964 2.7964 3.2108 3.2108 3.4299 3.4299 3.4570 3.4570 4.0221 4.0221 4.2237 4.2237 4.5815 4.5815 6.6003 6.6003 7.3015 7.3015 9.3365 9.3365 9.4694 9.4694 9.9640 9.9640 10.9878 10.9878 k = 0.2616-0.4229-0.8172 ( 3212 PWs) bands (ev): -5.9184 -5.9184 -5.3341 -5.3341 -3.5034 -3.5034 1.9645 1.9645 2.1508 2.1508 2.7487 2.7487 3.2235 3.2235 3.4243 3.4243 3.4763 3.4763 4.0298 4.0298 4.2158 4.2158 4.5966 4.5966 6.5422 6.5422 7.2870 7.2870 9.3512 9.3512 9.4488 9.4488 10.0074 10.0074 11.0565 11.0565 k = 0.2678-0.4330-0.8367 ( 3214 PWs) bands (ev): -5.8582 -5.8582 -5.3371 -5.3371 -3.5597 -3.5597 1.9584 1.9584 2.1164 2.1164 2.6999 2.6999 3.2384 3.2384 3.4147 3.4147 3.5033 3.5033 4.0374 4.0374 4.2107 4.2107 4.6160 4.6160 6.4784 6.4784 7.2694 7.2694 9.3253 9.3253 9.4621 9.4621 10.0552 10.0552 11.1361 11.1361 k = 0.2741-0.4430-0.8561 ( 3216 PWs) bands (ev): -5.7999 -5.7999 -5.3413 -5.3413 -3.6129 -3.6129 1.9557 1.9557 2.0817 2.0817 2.6504 2.6504 3.2552 3.2552 3.4048 3.4048 3.5335 3.5335 4.0447 4.0447 4.2082 4.2082 4.6400 4.6400 6.4099 6.4099 7.2485 7.2485 9.2757 9.2757 9.4933 9.4933 10.1076 10.1076 11.2245 11.2245 k = 0.2803-0.4531-0.8756 ( 3220 PWs) bands (ev): -5.7441 -5.7441 -5.3468 -5.3468 -3.6625 -3.6625 1.9560 1.9560 2.0478 2.0478 2.6006 2.6006 3.2733 3.2733 3.3955 3.3955 3.5652 3.5652 4.0517 4.0517 4.2085 4.2085 4.6693 4.6693 6.3374 6.3374 7.2243 7.2243 9.2186 9.2186 9.5268 9.5268 10.1650 10.1650 11.3197 11.3197 k = 0.2865-0.4632-0.8950 ( 3224 PWs) bands (ev): -5.6911 -5.6911 -5.3534 -5.3534 -3.7082 -3.7082 1.9581 1.9581 2.0165 2.0165 2.5506 2.5506 3.2920 3.2920 3.3872 3.3872 3.5973 3.5973 4.0583 4.0583 4.2114 4.2114 4.7044 4.7044 6.2616 6.2616 7.1966 7.1966 9.1593 9.1593 9.5579 9.5579 10.2272 10.2272 11.4203 11.4203 k = 0.2927-0.4732-0.9145 ( 3220 PWs) bands (ev): -5.6415 -5.6415 -5.3611 -5.3611 -3.7495 -3.7495 1.9563 1.9563 1.9939 1.9939 2.5010 2.5010 3.3096 3.3096 3.3815 3.3815 3.6293 3.6293 4.0645 4.0645 4.2166 4.2166 4.7457 4.7457 6.1832 6.1832 7.1652 7.1652 9.0998 9.0998 9.5849 9.5849 10.2939 10.2939 11.5253 11.5253 k = 0.2990-0.4833-0.9339 ( 3210 PWs) bands (ev): -5.5957 -5.5957 -5.3699 -5.3699 -3.7858 -3.7858 1.9391 1.9391 1.9916 1.9916 2.4519 2.4519 3.3224 3.3224 3.3813 3.3813 3.6606 3.6606 4.0705 4.0705 4.2237 4.2237 4.7937 4.7937 6.1027 6.1027 7.1301 7.1301 9.0416 9.0416 9.6069 9.6069 10.3646 10.3646 11.6338 11.6338 k = 0.3052-0.4934-0.9534 ( 3208 PWs) bands (ev): -5.5544 -5.5544 -5.3796 -5.3796 -3.8169 -3.8169 1.9151 1.9151 2.0012 2.0012 2.4040 2.4040 3.3264 3.3264 3.3902 3.3902 3.6913 3.6913 4.0766 4.0766 4.2325 4.2325 4.8483 4.8483 6.0206 6.0206 7.0911 7.0911 8.9856 8.9856 9.6237 9.6237 10.4381 10.4381 11.7450 11.7450 k = 0.3114-0.5034-0.9729 ( 3208 PWs) bands (ev): -5.5180 -5.5180 -5.3902 -5.3902 -3.8422 -3.8422 1.8921 1.8921 2.0147 2.0147 2.3579 2.3579 3.3229 3.3229 3.4063 3.4063 3.7215 3.7215 4.0830 4.0830 4.2425 4.2425 4.9096 4.9096 5.9374 5.9374 7.0483 7.0483 8.9323 8.9323 9.6353 9.6353 10.5132 10.5132 11.8583 11.8583 k = 0.3176-0.5135-0.9923 ( 3212 PWs) bands (ev): -5.4869 -5.4869 -5.4016 -5.4016 -3.8616 -3.8616 1.8719 1.8719 2.0292 2.0292 2.3148 2.3148 3.3158 3.3158 3.4249 3.4249 3.7514 3.7514 4.0903 4.0903 4.2537 4.2537 4.9771 4.9771 5.8535 5.8535 7.0015 7.0015 8.8825 8.8825 9.6419 9.6419 10.5884 10.5884 11.9730 11.9730 k = 0.3239-0.5236-1.0118 ( 3216 PWs) bands (ev): -5.4614 -5.4614 -5.4138 -5.4138 -3.8748 -3.8748 1.8554 1.8554 2.0423 2.0423 2.2767 2.2767 3.3073 3.3073 3.4433 3.4433 3.7811 3.7811 4.0987 4.0987 4.2661 4.2661 5.0504 5.0504 5.7693 5.7693 6.9506 6.9506 8.8365 8.8365 9.6438 9.6438 10.6618 10.6618 12.0885 12.0885 k = 0.3301-0.5336-1.0312 ( 3222 PWs) bands (ev): -5.4417 -5.4417 -5.4265 -5.4265 -3.8817 -3.8817 1.8429 1.8429 2.0499 2.0499 2.2476 2.2476 3.2980 3.2980 3.4600 3.4600 3.8106 3.8106 4.1086 4.1086 4.2802 4.2802 5.1288 5.1288 5.6852 5.6852 6.8958 6.8958 8.7946 8.7946 9.6415 9.6415 10.7316 10.7316 12.2041 12.2041 k = 0.3363-0.5437-1.0507 ( 3222 PWs) bands (ev): -5.4401 -5.4401 -5.4274 -5.4274 -3.8826 -3.8826 1.8349 1.8349 2.0465 2.0465 2.2329 2.2329 3.2884 3.2884 3.4743 3.4743 3.8396 3.8396 4.1204 4.1204 4.2965 4.2965 5.2116 5.2116 5.6016 5.6016 6.8369 6.8369 8.7573 8.7573 9.6353 9.6353 10.7953 10.7953 12.3191 12.3191 k = 0.3426-0.5538-1.0701 ( 3218 PWs) bands (ev): -5.4538 -5.4538 -5.4189 -5.4189 -3.8778 -3.8778 1.8316 1.8316 2.0291 2.0291 2.2354 2.2354 3.2787 3.2787 3.4857 3.4857 3.8673 3.8673 4.1340 4.1340 4.3163 4.3163 5.2980 5.2980 5.5188 5.5188 6.7741 6.7741 8.7248 8.7248 9.6257 9.6257 10.8504 10.8504 12.4325 12.4325 k = 0.6574-0.4116-0.9837 ( 3218 PWs) bands (ev): -5.4538 -5.4538 -5.4189 -5.4189 -3.8778 -3.8778 1.8316 1.8316 2.0291 2.0291 2.2354 2.2354 3.2787 3.2787 3.4857 3.4857 3.8673 3.8673 4.1340 4.1340 4.3163 4.3163 5.2980 5.2980 5.5188 5.5188 6.7741 6.7741 8.7248 8.7248 9.6257 9.6257 10.8504 10.8504 12.4325 12.4325 k = 0.6514-0.3903-0.9837 ( 3216 PWs) bands (ev): -5.4676 -5.4676 -5.4157 -5.4157 -3.8680 -3.8680 1.8330 1.8330 2.0018 2.0018 2.2512 2.2512 3.2692 3.2692 3.4940 3.4940 3.8921 3.8921 4.1485 4.1485 4.3401 4.3401 5.3841 5.3841 5.4401 5.4401 6.7094 6.7094 8.6980 8.6980 9.6133 9.6133 10.8930 10.8930 12.5397 12.5397 k = 0.6453-0.3690-0.9837 ( 3220 PWs) bands (ev): -5.4816 -5.4816 -5.4168 -5.4168 -3.8537 -3.8537 1.8393 1.8393 1.9691 1.9691 2.2753 2.2753 3.2597 3.2597 3.4996 3.4996 3.9140 3.9140 4.1632 4.1632 4.3697 4.3697 5.3617 5.3617 5.4737 5.4737 6.6412 6.6412 8.6763 8.6763 9.5985 9.5985 10.9222 10.9222 12.6402 12.6402 k = 0.6393-0.3477-0.9837 ( 3216 PWs) bands (ev): -5.4958 -5.4958 -5.4220 -5.4220 -3.8357 -3.8357 1.8503 1.8503 1.9342 1.9342 2.3048 2.3048 3.2503 3.2503 3.5027 3.5027 3.9327 3.9327 4.1770 4.1770 4.4060 4.4060 5.2872 5.2872 5.5629 5.5629 6.5699 6.5699 8.6599 8.6599 9.5814 9.5814 10.9354 10.9354 12.6722 12.6722 k = 0.6332-0.3264-0.9837 ( 3210 PWs) bands (ev): -5.5101 -5.5101 -5.4305 -5.4305 -3.8145 -3.8145 1.8651 1.8651 1.8999 1.8999 2.3377 2.3377 3.2410 3.2410 3.5036 3.5036 3.9482 3.9482 4.1889 4.1889 4.4486 4.4486 5.2165 5.2165 5.6523 5.6523 6.4956 6.4956 8.6491 8.6491 9.5624 9.5624 10.9305 10.9305 12.5554 12.5554 k = 0.6272-0.3051-0.9837 ( 3210 PWs) bands (ev): -5.5243 -5.5243 -5.4418 -5.4418 -3.7909 -3.7909 1.8581 1.8581 1.8928 1.8928 2.3731 2.3731 3.2319 3.2319 3.5025 3.5025 3.9609 3.9609 4.1983 4.1983 4.4953 4.4953 5.1519 5.1519 5.7405 5.7405 6.4192 6.4192 8.6440 8.6440 9.5418 9.5418 10.9062 10.9062 12.4274 12.4274 k = 0.6211-0.2838-0.9837 ( 3212 PWs) bands (ev): -5.5385 -5.5385 -5.4554 -5.4554 -3.7654 -3.7654 1.8247 1.8247 1.9179 1.9179 2.4106 2.4106 3.2230 3.2230 3.4997 3.4997 3.9713 3.9713 4.2051 4.2051 4.5417 4.5417 5.0973 5.0973 5.8258 5.8258 6.3418 6.3418 8.6450 8.6450 9.5200 9.5200 10.8621 10.8621 12.2996 12.2996 k = 0.6151-0.2625-0.9837 ( 3216 PWs) bands (ev): -5.5526 -5.5526 -5.4708 -5.4708 -3.7388 -3.7388 1.7908 1.7908 1.9499 1.9499 2.4496 2.4496 3.2143 3.2143 3.4956 3.4956 3.9797 3.9797 4.2094 4.2094 4.5801 4.5801 5.0596 5.0596 5.9047 5.9047 6.2663 6.2663 8.6523 8.6523 9.4971 9.4971 10.7989 10.7989 12.1739 12.1739 k = 0.6090-0.2412-0.9837 ( 3216 PWs) bands (ev): -5.5663 -5.5663 -5.4875 -5.4875 -3.7115 -3.7115 1.7579 1.7579 1.9875 1.9875 2.4899 2.4899 3.2059 3.2059 3.4903 3.4903 3.9865 3.9865 4.2112 4.2112 4.6002 4.6002 5.0483 5.0483 5.9669 5.9669 6.2030 6.2030 8.6661 8.6661 9.4734 9.4734 10.7183 10.7183 12.0512 12.0512 k = 0.6029-0.2199-0.9837 ( 3214 PWs) bands (ev): -5.5798 -5.5798 -5.5049 -5.5049 -3.6840 -3.6840 1.7262 1.7262 2.0303 2.0303 2.5314 2.5314 3.1979 3.1979 3.4842 3.4842 3.9919 3.9919 4.2105 4.2105 4.5944 4.5944 5.0704 5.0704 5.9806 5.9806 6.1831 6.1831 8.6867 8.6867 9.4490 9.4490 10.6225 10.6225 11.9321 11.9321 k = 0.5969-0.1986-0.9837 ( 3222 PWs) bands (ev): -5.5929 -5.5929 -5.5229 -5.5229 -3.6567 -3.6567 1.6960 1.6960 2.0784 2.0784 2.5739 2.5739 3.1902 3.1902 3.4773 3.4773 3.9960 3.9960 4.2073 4.2073 4.5651 4.5651 5.1229 5.1229 5.9304 5.9304 6.2219 6.2219 8.7141 8.7141 9.4242 9.4242 10.5139 10.5139 11.8171 11.8171 k = 0.5908-0.1773-0.9837 ( 3212 PWs) bands (ev): -5.6055 -5.6055 -5.5409 -5.5409 -3.6301 -3.6301 1.6673 1.6673 2.1316 2.1316 2.6173 2.6173 3.1829 3.1829 3.4700 3.4700 3.9990 3.9990 4.2012 4.2012 4.5211 4.5211 5.1968 5.1968 5.8531 5.8531 6.2826 6.2826 8.7485 8.7485 9.3990 9.3990 10.3954 10.3954 11.7064 11.7064 k = 0.5848-0.1560-0.9837 ( 3214 PWs) bands (ev): -5.6176 -5.6176 -5.5588 -5.5588 -3.6044 -3.6044 1.6403 1.6403 2.1896 2.1896 2.6613 2.6613 3.1761 3.1761 3.4624 3.4624 4.0004 4.0004 4.1919 4.1919 4.4698 4.4698 5.2843 5.2843 5.7679 5.7679 6.3465 6.3465 8.7896 8.7896 9.3734 9.3734 10.2695 10.2695 11.6004 11.6004 k = 0.5787-0.1347-0.9837 ( 3214 PWs) bands (ev): -5.6292 -5.6292 -5.5763 -5.5763 -3.5798 -3.5798 1.6148 1.6148 2.2523 2.2523 2.7060 2.7060 3.1699 3.1699 3.4545 3.4545 4.0001 4.0001 4.1787 4.1787 4.4161 4.4161 5.3804 5.3804 5.6808 5.6808 6.4082 6.4082 8.8371 8.8371 9.3472 9.3472 10.1389 10.1389 11.4990 11.4990 k = 0.5727-0.1134-0.9837 ( 3220 PWs) bands (ev): -5.6401 -5.6401 -5.5932 -5.5932 -3.5566 -3.5566 1.5912 1.5912 2.3195 2.3195 2.7511 2.7511 3.1642 3.1642 3.4466 3.4466 3.9974 3.9974 4.1610 4.1610 4.3633 4.3633 5.4794 5.4794 5.5967 5.5967 6.4659 6.4659 8.8902 8.8902 9.3202 9.3202 10.0065 10.0065 11.4023 11.4023 k = 0.5666-0.0921-0.9837 ( 3218 PWs) bands (ev): -5.6503 -5.6503 -5.6093 -5.6093 -3.5349 -3.5349 1.5692 1.5692 2.3907 2.3907 2.7965 2.7965 3.1593 3.1593 3.4387 3.4387 3.9914 3.9914 4.1381 4.1381 4.3139 4.3139 5.4967 5.4967 5.6000 5.6000 6.5189 6.5189 8.9477 8.9477 9.2919 9.2919 9.8757 9.8757 11.3103 11.3103 k = 0.5606-0.0708-0.9837 ( 3218 PWs) bands (ev): -5.6598 -5.6598 -5.6244 -5.6244 -3.5149 -3.5149 1.5491 1.5491 2.4655 2.4655 2.8418 2.8418 3.1553 3.1553 3.4309 3.4309 3.9804 3.9804 4.1102 4.1102 4.2698 4.2698 5.4182 5.4182 5.7045 5.7045 6.5668 6.5668 9.0065 9.0065 9.2621 9.2621 9.7507 9.7507 11.2227 11.2227 k = 0.5545-0.0495-0.9837 ( 3214 PWs) bands (ev): -5.6685 -5.6685 -5.6384 -5.6384 -3.4966 -3.4966 1.5308 1.5308 2.5435 2.5435 2.8867 2.8867 3.1526 3.1526 3.4232 3.4232 3.9619 3.9619 4.0789 4.0789 4.2321 4.2321 5.3403 5.3403 5.8138 5.8138 6.6096 6.6096 9.0580 9.0580 9.2348 9.2348 9.6374 9.6374 11.1396 11.1396 k = 0.5484-0.0282-0.9837 ( 3216 PWs) bands (ev): -5.6764 -5.6764 -5.6512 -5.6512 -3.4801 -3.4801 1.5144 1.5144 2.6241 2.6241 2.9305 2.9305 3.1514 3.1514 3.4157 3.4157 3.9339 3.9339 4.0463 4.0463 4.2007 4.2007 5.2676 5.2676 5.9228 5.9228 6.6474 6.6474 9.0743 9.0743 9.2310 9.2310 9.5432 9.5432 11.0608 11.0608 k = 0.5424-0.0069-0.9837 ( 3214 PWs) bands (ev): -5.6835 -5.6835 -5.6627 -5.6627 -3.4655 -3.4655 1.4999 1.4999 2.7064 2.7064 2.9722 2.9722 3.1527 3.1527 3.4084 3.4084 3.8963 3.8963 4.0127 4.0127 4.1756 4.1756 5.2016 5.2016 6.0295 6.0295 6.6805 6.6805 9.0320 9.0320 9.2671 9.2671 9.4758 9.4758 10.9864 10.9864 k = 0.5363 0.0144-0.9837 ( 3212 PWs) bands (ev): -5.6897 -5.6897 -5.6728 -5.6728 -3.4529 -3.4529 1.4872 1.4872 2.7895 2.7895 3.0099 3.0099 3.1579 3.1579 3.4012 3.4012 3.8518 3.8518 3.9764 3.9764 4.1566 4.1566 5.1436 5.1436 6.1316 6.1316 6.7093 6.7093 8.9563 8.9563 9.3085 9.3085 9.4451 9.4451 10.9166 10.9166 k = 0.5303 0.0357-0.9837 ( 3208 PWs) bands (ev): -5.6949 -5.6949 -5.6814 -5.6814 -3.4421 -3.4421 1.4765 1.4765 2.8718 2.8718 3.0412 3.0412 3.1691 3.1691 3.3940 3.3940 3.8034 3.8034 3.9368 3.9368 4.1431 4.1431 5.0942 5.0942 6.2265 6.2265 6.7340 6.7340 8.8693 8.8693 9.3211 9.3211 9.4638 9.4638 10.8521 10.8521 k = 0.5242 0.0570-0.9837 ( 3210 PWs) bands (ev): -5.6993 -5.6993 -5.6886 -5.6886 -3.4333 -3.4333 1.4677 1.4677 2.9510 2.9510 3.0640 3.0640 3.1876 3.1876 3.3868 3.3868 3.7537 3.7537 3.8951 3.8951 4.1340 4.1340 5.0539 5.0539 6.3109 6.3109 6.7550 6.7550 8.7834 8.7834 9.3126 9.3126 9.5123 9.5123 10.7941 10.7941 k = 0.5182 0.0783-0.9837 ( 3204 PWs) bands (ev): -5.7027 -5.7027 -5.6942 -5.6942 -3.4264 -3.4264 1.4609 1.4609 3.0219 3.0219 3.0811 3.0811 3.2110 3.2110 3.3799 3.3799 3.7048 3.7048 3.8550 3.8550 4.1281 4.1281 5.0227 5.0227 6.3815 6.3815 6.7723 6.7723 8.7070 8.7070 9.3017 9.3017 9.5638 9.5638 10.7443 10.7443 k = 0.5121 0.0996-0.9837 ( 3204 PWs) bands (ev): -5.7051 -5.7051 -5.6982 -5.6982 -3.4215 -3.4215 1.4560 1.4560 3.0654 3.0654 3.1098 3.1098 3.2330 3.2330 3.3742 3.3742 3.6600 3.6600 3.8213 3.8213 4.1244 4.1244 5.0007 5.0007 6.4348 6.4348 6.7858 6.7858 8.6471 8.6471 9.2933 9.2933 9.6067 9.6067 10.7055 10.7055 k = 0.5061 0.1208-0.9837 ( 3196 PWs) bands (ev): -5.7066 -5.7066 -5.7007 -5.7007 -3.4186 -3.4186 1.4530 1.4530 3.0762 3.0762 3.1507 3.1507 3.2464 3.2464 3.3717 3.3717 3.6260 3.6260 3.7986 3.7986 4.1225 4.1225 4.9876 4.9876 6.4679 6.4679 6.7946 6.7946 8.6087 8.6087 9.2883 9.2883 9.6351 9.6351 10.6805 10.6805 k = 0.5000 0.1421-0.9837 ( 3194 PWs) bands (ev): -5.7071 -5.7071 -5.7015 -5.7015 -3.4176 -3.4176 1.4521 1.4521 3.0783 3.0783 3.1687 3.1687 3.2495 3.2495 3.3715 3.3715 3.6128 3.6128 3.7906 3.7906 4.1219 4.1219 4.9832 4.9832 6.4791 6.4791 6.7977 6.7977 8.5955 8.5955 9.2866 9.2866 9.6450 9.6450 10.6718 10.6718 k = 0.5000 0.1421-0.9837 ( 3194 PWs) bands (ev): -5.7071 -5.7071 -5.7015 -5.7015 -3.4176 -3.4176 1.4521 1.4521 3.0783 3.0783 3.1687 3.1687 3.2495 3.2495 3.3715 3.3715 3.6128 3.6128 3.7906 3.7906 4.1219 4.1219 4.9832 4.9832 6.4791 6.4791 6.7977 6.7977 8.5955 8.5955 9.2866 9.2866 9.6450 9.6450 10.6718 10.6718 k = 0.5175 0.1471-0.9740 ( 3194 PWs) bands (ev): -5.7171 -5.7171 -5.6917 -5.6917 -3.4173 -3.4173 1.4511 1.4511 3.0786 3.0786 3.1653 3.1653 3.2450 3.2450 3.3781 3.3781 3.6172 3.6172 3.7927 3.7927 4.1222 4.1222 4.9836 4.9836 6.4760 6.4760 6.7875 6.7875 8.5999 8.5999 9.2840 9.2840 9.6470 9.6470 10.6829 10.6829 k = 0.5350 0.1521-0.9644 ( 3199 PWs) bands (ev): -5.7298 -5.7298 -5.6799 -5.6799 -3.4162 -3.4162 1.4482 1.4482 3.0783 3.0783 3.1558 3.1558 3.2352 3.2352 3.3950 3.3950 3.6296 3.6296 3.7992 3.7992 4.1232 4.1232 4.9847 4.9847 6.4667 6.4667 6.7578 6.7578 8.6112 8.6112 9.2778 9.2778 9.6534 9.6534 10.7154 10.7154 k = 0.5525 0.1571-0.9548 ( 3198 PWs) bands (ev): -5.7429 -5.7429 -5.6683 -5.6683 -3.4145 -3.4145 1.4436 1.4436 3.0746 3.0746 3.1405 3.1405 3.2283 3.2283 3.4182 3.4182 3.6476 3.6476 3.8104 3.8104 4.1250 4.1250 4.9866 4.9866 6.4510 6.4510 6.7107 6.7107 8.6252 8.6252 9.2723 9.2723 9.6647 9.6647 10.7668 10.7668 k = 0.5700 0.1620-0.9452 ( 3204 PWs) bands (ev): -5.7564 -5.7564 -5.6569 -5.6569 -3.4121 -3.4121 1.4373 1.4373 3.0646 3.0646 3.1198 3.1198 3.2312 3.2312 3.4449 3.4449 3.6686 3.6686 3.8271 3.8271 4.1277 4.1277 4.9894 4.9894 6.4281 6.4281 6.6494 6.6494 8.6352 8.6352 9.2740 9.2740 9.6814 9.6814 10.8337 10.8337 k = 0.5875 0.1670-0.9356 ( 3202 PWs) bands (ev): -5.7701 -5.7701 -5.6457 -5.6457 -3.4090 -3.4090 1.4298 1.4298 3.0473 3.0473 3.0956 3.0956 3.2461 3.2461 3.4733 3.4733 3.6903 3.6903 3.8495 3.8495 4.1317 4.1317 4.9931 4.9931 6.3964 6.3964 6.5788 6.5788 8.6342 8.6342 9.2897 9.2897 9.7036 9.7036 10.9126 10.9126 k = 0.6050 0.1720-0.9260 ( 3202 PWs) bands (ev): -5.7842 -5.7842 -5.6348 -5.6348 -3.4052 -3.4052 1.4214 1.4214 3.0235 3.0235 3.0704 3.0704 3.2708 3.2708 3.5027 3.5027 3.7118 3.7118 3.8769 3.8769 4.1373 4.1373 4.9977 4.9977 6.3521 6.3521 6.5055 6.5055 8.6179 8.6179 9.3240 9.3240 9.7312 9.7312 11.0003 11.0003 k = 0.6225 0.1770-0.9164 ( 3198 PWs) bands (ev): -5.7987 -5.7987 -5.6241 -5.6241 -3.4008 -3.4008 1.4123 1.4123 2.9950 2.9950 3.0460 3.0460 3.3027 3.3027 3.5322 3.5322 3.7333 3.7333 3.9080 3.9080 4.1453 4.1453 5.0036 5.0036 6.2891 6.2891 6.4383 6.4383 8.5858 8.5858 9.3771 9.3771 9.7639 9.7639 11.0939 11.0939 k = 0.6399 0.1819-0.9068 ( 3197 PWs) bands (ev): -5.8134 -5.8134 -5.6137 -5.6137 -3.3957 -3.3957 1.4029 1.4029 2.9634 2.9634 3.0228 3.0228 3.3396 3.3396 3.5614 3.5614 3.7556 3.7556 3.9407 3.9407 4.1565 4.1565 5.0107 5.0107 6.2052 6.2052 6.3817 6.3818 8.5407 8.5407 9.4460 9.4460 9.8013 9.8013 11.1908 11.1908 k = 0.6574 0.1869-0.8972 ( 3201 PWs) bands (ev): -5.8285 -5.8285 -5.6034 -5.6034 -3.3900 -3.3900 1.3935 1.3935 2.9303 2.9303 3.0008 3.0008 3.3796 3.3796 3.5902 3.5902 3.7795 3.7795 3.9726 3.9726 4.1723 4.1723 5.0192 5.0192 6.1060 6.1060 6.3323 6.3323 8.4865 8.4865 9.5266 9.5266 9.8431 9.8431 11.2888 11.2888 k = 0.6574 0.1869-0.8972 ( 3201 PWs) bands (ev): -5.8285 -5.8285 -5.6034 -5.6034 -3.3900 -3.3900 1.3935 1.3935 2.9303 2.9303 3.0008 3.0008 3.3796 3.3796 3.5902 3.5902 3.7795 3.7795 3.9726 3.9726 4.1723 4.1723 5.0192 5.0192 6.1060 6.1060 6.3323 6.3323 8.4865 8.4865 9.5266 9.5266 9.8431 9.8431 11.2888 11.2888 k = 0.6539 0.1859-0.8748 ( 3205 PWs) bands (ev): -5.8801 -5.8801 -5.5711 -5.5711 -3.3723 -3.3723 1.3938 1.3938 2.9492 2.9492 3.0129 3.0129 3.4056 3.4056 3.5953 3.5953 3.7709 3.7709 3.9753 3.9753 4.1682 4.1682 5.0276 5.0276 6.0426 6.0426 6.3394 6.3394 8.5019 8.5019 9.5271 9.5271 9.8285 9.8285 11.3327 11.3327 k = 0.6503 0.1849-0.8524 ( 3199 PWs) bands (ev): -5.9338 -5.9338 -5.5431 -5.5431 -3.3482 -3.3482 1.3980 1.3980 2.9687 2.9687 3.0264 3.0264 3.4277 3.4277 3.6042 3.6042 3.7618 3.7618 3.9787 3.9787 4.1642 4.1642 5.0421 5.0421 5.9736 5.9736 6.3495 6.3495 8.5217 8.5217 9.5239 9.5239 9.8134 9.8134 11.3841 11.3841 k = 0.6467 0.1839-0.8301 ( 3197 PWs) bands (ev): -5.9893 -5.9893 -5.5195 -5.5195 -3.3178 -3.3178 1.4063 1.4063 2.9886 2.9886 3.0415 3.0415 3.4453 3.4453 3.6169 3.6169 3.7525 3.7525 3.9829 3.9829 4.1602 4.1602 5.0628 5.0628 5.9012 5.9012 6.3614 6.3614 8.5454 8.5454 9.5176 9.5176 9.7978 9.7978 11.4417 11.4417 k = 0.6431 0.1828-0.8077 ( 3201 PWs) bands (ev): -6.0462 -6.0462 -5.5001 -5.5001 -3.2814 -3.2814 1.4188 1.4188 3.0087 3.0087 3.0581 3.0581 3.4587 3.4587 3.6324 3.6324 3.7430 3.7430 3.9876 3.9876 4.1566 4.1566 5.0899 5.0899 5.8268 5.8268 6.3743 6.3743 8.5725 8.5725 9.5090 9.5090 9.7816 9.7816 11.5038 11.5038 k = 0.6395 0.1818-0.7854 ( 3199 PWs) bands (ev): -6.1042 -6.1042 -5.4851 -5.4851 -3.2396 -3.2396 1.4355 1.4355 3.0289 3.0289 3.0765 3.0765 3.4688 3.4688 3.6488 3.6488 3.7339 3.7339 3.9927 3.9927 4.1534 4.1534 5.1232 5.1232 5.7518 5.7518 6.3878 6.3878 8.6023 8.6023 9.4990 9.4990 9.7649 9.7649 11.5691 11.5691 k = 0.6360 0.1808-0.7630 ( 3201 PWs) bands (ev): -6.1631 -6.1631 -5.4741 -5.4741 -3.1927 -3.1927 1.4565 1.4565 3.0488 3.0488 3.0965 3.0965 3.4769 3.4769 3.6636 3.6636 3.7265 3.7265 3.9979 3.9979 4.1508 4.1508 5.1622 5.1622 5.6775 5.6775 6.4018 6.4018 8.6343 8.6343 9.4883 9.4883 9.7476 9.7476 11.6360 11.6360 k = 0.6324 0.1798-0.7407 ( 3205 PWs) bands (ev): -6.2226 -6.2226 -5.4670 -5.4670 -3.1412 -3.1412 1.4819 1.4819 3.0681 3.0681 3.1184 3.1184 3.4840 3.4840 3.6729 3.6729 3.7240 3.7240 4.0029 4.0029 4.1490 4.1490 5.2053 5.2053 5.6062 5.6062 6.4159 6.4159 8.6673 8.6673 9.4779 9.4779 9.7297 9.7297 11.7027 11.7027 k = 0.6288 0.1788-0.7183 ( 3193 PWs) bands (ev): -6.2824 -6.2824 -5.4635 -5.4635 -3.0856 -3.0856 1.5117 1.5117 3.0866 3.0866 3.1419 3.1419 3.4908 3.4908 3.6731 3.6731 3.7297 3.7297 4.0074 4.0074 4.1482 4.1482 5.2482 5.2482 5.5427 5.5427 6.4300 6.4300 8.7003 8.7003 9.4688 9.4688 9.7113 9.7113 11.7674 11.7674 k = 0.6252 0.1778-0.6960 ( 3197 PWs) bands (ev): -6.3423 -6.3423 -5.4635 -5.4635 -3.0265 -3.0265 1.5460 1.5460 3.1039 3.1039 3.1667 3.1667 3.4978 3.4978 3.6665 3.6665 3.7414 3.7414 4.0112 4.0112 4.1484 4.1484 5.2784 5.2784 5.4997 5.4997 6.4441 6.4441 8.7320 8.7320 9.4621 9.4621 9.6924 9.6924 11.8282 11.8282 k = 0.6217 0.1767-0.6736 ( 3197 PWs) bands (ev): -6.4020 -6.4020 -5.4664 -5.4664 -2.9644 -2.9644 1.5848 1.5848 3.1199 3.1199 3.1925 3.1925 3.5051 3.5051 3.6575 3.6575 3.7553 3.7553 4.0140 4.0140 4.1499 4.1499 5.2724 5.2724 5.5009 5.5009 6.4578 6.4578 8.7607 8.7607 9.4591 9.4591 9.6730 9.6730 11.8824 11.8824 k = 0.6181 0.1757-0.6512 ( 3201 PWs) bands (ev): -6.4615 -6.4615 -5.4722 -5.4722 -2.8999 -2.8999 1.6282 1.6282 3.1343 3.1343 3.2189 3.2189 3.5125 3.5125 3.6484 3.6484 3.7700 3.7700 4.0158 4.0158 4.1525 4.1525 5.2298 5.2298 5.5467 5.5467 6.4712 6.4712 8.7847 8.7847 9.4610 9.4610 9.6533 9.6533 11.9268 11.9268 k = 0.6145 0.1747-0.6289 ( 3204 PWs) bands (ev): -6.5204 -6.5204 -5.4804 -5.4804 -2.8333 -2.8333 1.6761 1.6761 3.1471 3.1471 3.2453 3.2453 3.5193 3.5193 3.6410 3.6410 3.7853 3.7853 4.0168 4.0168 4.1564 4.1564 5.1723 5.1723 5.6154 5.6154 6.4840 6.4840 8.8024 8.8024 9.4691 9.4691 9.6333 9.6333 11.9569 11.9569 k = 0.6109 0.1737-0.6065 ( 3206 PWs) bands (ev): -6.5786 -6.5786 -5.4908 -5.4908 -2.7653 -2.7653 1.7286 1.7286 3.1579 3.1579 3.2712 3.2712 3.5246 3.5246 3.6368 3.6368 3.8015 3.8015 4.0170 4.0170 4.1613 4.1613 5.1112 5.1112 5.6955 5.6955 6.4961 6.4961 8.8120 8.8120 9.4838 9.4838 9.6138 9.6138 11.9673 11.9673 k = 0.6073 0.1727-0.5842 ( 3205 PWs) bands (ev): -6.6360 -6.6360 -5.5032 -5.5032 -2.6963 -2.6963 1.7857 1.7857 3.1667 3.1667 3.2957 3.2957 3.5275 3.5275 3.6370 3.6370 3.8190 3.8190 4.0168 4.0168 4.1675 4.1675 5.0507 5.0507 5.7828 5.7828 6.5075 6.5075 8.8127 8.8127 9.5040 9.5040 9.5961 9.5961 11.9521 11.9521 k = 0.6038 0.1716-0.5618 ( 3205 PWs) bands (ev): -6.6924 -6.6924 -5.5172 -5.5172 -2.6268 -2.6268 1.8474 1.8474 3.1734 3.1734 3.3178 3.3178 3.5278 3.5278 3.6420 3.6420 3.8382 3.8382 4.0164 4.0164 4.1748 4.1748 4.9926 4.9926 5.8752 5.8752 6.5179 6.5179 8.8043 8.8043 9.5225 9.5225 9.5873 9.5873 11.9078 11.9078 k = 0.6002 0.1706-0.5395 ( 3209 PWs) bands (ev): -6.7478 -6.7478 -5.5325 -5.5325 -2.5571 -2.5571 1.9137 1.9137 3.1780 3.1780 3.3364 3.3364 3.5268 3.5268 3.6509 3.6509 3.8595 3.8595 4.0162 4.0162 4.1834 4.1834 4.9381 4.9381 5.9713 5.9713 6.5273 6.5273 8.7870 8.7870 9.5224 9.5224 9.6030 9.6030 11.8355 11.8355 k = 0.5966 0.1696-0.5171 ( 3203 PWs) bands (ev): -6.8019 -6.8019 -5.5491 -5.5491 -2.4876 -2.4876 1.9845 1.9845 3.1806 3.1806 3.3500 3.3500 3.5263 3.5263 3.6624 3.6624 3.8827 3.8827 4.0171 4.0171 4.1936 4.1936 4.8881 4.8881 6.0699 6.0699 6.5358 6.5358 8.7617 8.7617 9.5065 9.5065 9.6389 9.6389 11.7406 11.7406 k = 0.5930 0.1686-0.4948 ( 3201 PWs) bands (ev): -6.8547 -6.8547 -5.5666 -5.5666 -2.4188 -2.4188 2.0598 2.0598 3.1812 3.1812 3.3577 3.3577 3.5277 3.5277 3.6752 3.6752 3.9072 3.9072 4.0200 4.0200 4.2054 4.2054 4.8433 4.8433 6.1698 6.1698 6.5436 6.5436 8.7292 8.7292 9.4858 9.4858 9.6819 9.6819 11.6299 11.6299 k = 0.5895 0.1676-0.4724 ( 3201 PWs) bands (ev): -6.9060 -6.9060 -5.5848 -5.5848 -2.3509 -2.3509 2.1396 2.1396 3.1799 3.1799 3.3594 3.3594 3.5309 3.5309 3.6889 3.6889 3.9306 3.9306 4.0274 4.0274 4.2193 4.2193 4.8043 4.8043 6.2689 6.2689 6.5518 6.5518 8.6904 8.6904 9.4636 9.4636 9.7264 9.7264 11.5102 11.5102 k = 0.5859 0.1666-0.4500 ( 3198 PWs) bands (ev): -6.9559 -6.9559 -5.6035 -5.6035 -2.2842 -2.2842 2.2237 2.2237 3.1768 3.1768 3.3560 3.3560 3.5350 3.5350 3.7031 3.7031 3.9495 3.9495 4.0424 4.0424 4.2354 4.2354 4.7719 4.7719 6.3628 6.3628 6.5635 6.5635 8.6465 8.6465 9.4409 9.4409 9.7685 9.7685 11.3874 11.3874 k = 0.5823 0.1655-0.4277 ( 3196 PWs) bands (ev): -7.0042 -7.0042 -5.6227 -5.6227 -2.2191 -2.2191 2.3119 2.3119 3.1720 3.1720 3.3490 3.3490 3.5384 3.5384 3.7176 3.7176 3.9613 3.9613 4.0671 4.0671 4.2540 4.2540 4.7467 4.7467 6.4401 6.4401 6.5891 6.5891 8.5982 8.5982 9.4182 9.4182 9.8041 9.8041 11.2674 11.2674 k = 0.5787 0.1645-0.4053 ( 3194 PWs) bands (ev): -7.0509 -7.0509 -5.6420 -5.6420 -2.1558 -2.1558 2.4040 2.4040 3.1655 3.1655 3.3398 3.3398 3.5401 3.5401 3.7323 3.7323 3.9674 3.9674 4.0994 4.0994 4.2752 4.2752 4.7295 4.7295 6.4817 6.4817 6.6464 6.6464 8.5467 8.5467 9.3957 9.3957 9.8281 9.8281 11.1567 11.1567 k = 0.5751 0.1635-0.3830 ( 3189 PWs) bands (ev): -7.0958 -7.0958 -5.6614 -5.6614 -2.0944 -2.0944 2.4997 2.4997 3.1575 3.1575 3.3293 3.3293 3.5394 3.5394 3.7469 3.7469 3.9706 3.9706 4.1360 4.1360 4.2990 4.2990 4.7213 4.7213 6.4931 6.4931 6.7282 6.7282 8.4932 8.4932 9.3738 9.3738 9.8342 9.8342 11.0624 11.0624 k = 0.5716 0.1625-0.3606 ( 3187 PWs) bands (ev): -7.1389 -7.1389 -5.6807 -5.6807 -2.0352 -2.0352 2.5984 2.5984 3.1483 3.1483 3.3185 3.3185 3.5361 3.5361 3.7611 3.7611 3.9723 3.9723 4.1743 4.1743 4.3252 4.3252 4.7230 4.7230 6.4908 6.4908 6.8161 6.8161 8.4392 8.4392 9.3526 9.3526 9.8162 9.8162 10.9915 10.9915 k = 0.5680 0.1615-0.3383 ( 3191 PWs) bands (ev): -7.1803 -7.1803 -5.6997 -5.6997 -1.9784 -1.9784 2.6994 2.6994 3.1382 3.1382 3.3079 3.3079 3.5307 3.5307 3.7746 3.7746 3.9738 3.9738 4.2121 4.2121 4.3538 4.3538 4.7353 4.7353 6.4814 6.4814 6.9009 6.9009 8.3865 8.3865 9.3324 9.3324 9.7700 9.7700 10.9492 10.9492 k = 0.5644 0.1605-0.3159 ( 3187 PWs) bands (ev): -7.2197 -7.2197 -5.7185 -5.7185 -1.9241 -1.9241 2.8009 2.8009 3.1281 3.1281 3.2981 3.2981 3.5238 3.5238 3.7872 3.7872 3.9754 3.9754 4.2476 4.2476 4.3855 4.3855 4.7587 4.7587 6.4670 6.4670 6.9777 6.9777 8.3375 8.3375 9.3130 9.3130 9.6957 9.6957 10.9360 10.9360 k = 0.5608 0.1594-0.2936 ( 3176 PWs) bands (ev): -7.2573 -7.2573 -5.7368 -5.7368 -1.8724 -1.8724 2.8995 2.8995 3.1206 3.1206 3.2896 3.2896 3.5163 3.5163 3.7989 3.7989 3.9778 3.9778 4.2789 4.2789 4.4214 4.4214 4.7928 4.7928 6.4483 6.4483 7.0421 7.0421 8.2949 8.2949 9.2945 9.2945 9.5984 9.5984 10.9484 10.9484 k = 0.5572 0.1584-0.2712 ( 3176 PWs) bands (ev): -7.2928 -7.2928 -5.7545 -5.7545 -1.8235 -1.8235 2.9839 2.9839 3.1239 3.1239 3.2838 3.2838 3.5097 3.5097 3.8097 3.8097 3.9812 3.9812 4.3051 4.3051 4.4623 4.4623 4.8369 4.8369 6.4256 6.4256 7.0896 7.0896 8.2616 8.2616 9.2757 9.2757 9.4862 9.4862 10.9804 10.9804 k = 0.5537 0.1574-0.2488 ( 3175 PWs) bands (ev): -7.3264 -7.3264 -5.7716 -5.7716 -1.7773 -1.7773 3.0271 3.0271 3.1584 3.1584 3.2845 3.2845 3.5066 3.5066 3.8198 3.8198 3.9862 3.9862 4.3267 4.3267 4.5083 4.5083 4.8897 4.8897 6.3991 6.3991 7.1162 7.1162 8.2394 8.2394 9.2514 9.2514 9.3721 9.3721 11.0264 11.0264 k = 0.5501 0.1564-0.2265 ( 3174 PWs) bands (ev): -7.3580 -7.3580 -5.7879 -5.7879 -1.7340 -1.7340 3.0306 3.0306 3.2038 3.2038 3.3043 3.3043 3.5123 3.5123 3.8294 3.8294 3.9936 3.9936 4.3453 4.3453 4.5587 4.5587 4.9498 4.9498 6.3689 6.3689 7.1195 7.1195 8.2279 8.2279 9.1929 9.1929 9.2925 9.2925 11.0817 11.0817 k = 0.5465 0.1554-0.2041 ( 3167 PWs) bands (ev): -7.3875 -7.3875 -5.8034 -5.8034 -1.6936 -1.6936 3.0209 3.0209 3.2201 3.2201 3.3438 3.3438 3.5377 3.5377 3.8389 3.8389 4.0048 4.0048 4.3626 4.3626 4.6126 4.6126 5.0157 5.0157 6.3353 6.3353 7.0989 7.0989 8.2223 8.2223 9.0905 9.0905 9.2653 9.2653 11.1429 11.1429 k = 0.5429 0.1544-0.1818 ( 3169 PWs) bands (ev): -7.4149 -7.4149 -5.8181 -5.8181 -1.6562 -1.6562 3.0076 3.0076 3.2206 3.2206 3.3703 3.3703 3.5895 3.5895 3.8486 3.8486 4.0217 4.0217 4.3809 4.3809 4.6693 4.6693 5.0863 5.0863 6.2984 6.2984 7.0565 7.0565 8.2131 8.2131 8.9913 8.9913 9.2533 9.2533 11.2073 11.2073 k = 0.5394 0.1533-0.1594 ( 3166 PWs) bands (ev): -7.4402 -7.4402 -5.8318 -5.8318 -1.6218 -1.6218 2.9931 2.9931 3.2167 3.2167 3.3785 3.3785 3.6540 3.6540 3.8591 3.8591 4.0474 4.0474 4.4029 4.4029 4.7281 4.7281 5.1603 5.1603 6.2585 6.2585 6.9957 6.9957 8.1872 8.1872 8.9169 8.9169 9.2465 9.2465 11.2731 11.2731 k = 0.5358 0.1523-0.1371 ( 3157 PWs) bands (ev): -7.4633 -7.4633 -5.8445 -5.8445 -1.5903 -1.5903 2.9785 2.9785 3.2116 3.2116 3.3776 3.3776 3.7121 3.7121 3.8704 3.8704 4.0839 4.0839 4.4325 4.4325 4.7885 4.7885 5.2368 5.2368 6.2161 6.2161 6.9199 6.9199 8.1339 8.1339 8.8773 8.8773 9.2433 9.2433 11.3384 11.3384 k = 0.5322 0.1513-0.1147 ( 3161 PWs) bands (ev): -7.4843 -7.4843 -5.8561 -5.8561 -1.5619 -1.5619 2.9643 2.9643 3.2062 3.2062 3.3731 3.3731 3.7547 3.7547 3.8818 3.8818 4.1289 4.1289 4.4749 4.4749 4.8499 4.8499 5.3144 5.3144 6.1716 6.1716 6.8326 6.8326 8.0521 8.0521 8.8714 8.8714 9.2432 9.2432 11.4021 11.4021 k = 0.5286 0.1503-0.0924 ( 3161 PWs) bands (ev): -7.5032 -7.5032 -5.8667 -5.8667 -1.5365 -1.5365 2.9509 2.9509 3.2009 3.2009 3.3673 3.3673 3.7822 3.7822 3.8922 3.8922 4.1741 4.1741 4.5358 4.5358 4.9119 4.9119 5.3919 5.3919 6.1257 6.1257 6.7365 6.7365 7.9502 7.9502 8.8893 8.8893 9.2465 9.2465 11.4630 11.4630 k = 0.5250 0.1493-0.0700 ( 3156 PWs) bands (ev): -7.5199 -7.5199 -5.8761 -5.8761 -1.5141 -1.5141 2.9386 2.9386 3.1960 3.1960 3.3614 3.3614 3.7995 3.7995 3.9007 3.9007 4.2114 4.2114 4.6177 4.6177 4.9739 4.9739 5.4674 5.4674 6.0797 6.0797 6.6340 6.6340 7.8382 7.8382 8.9196 8.9196 9.2533 9.2533 11.5199 11.5199 k = 0.5215 0.1483-0.0476 ( 3150 PWs) bands (ev): -7.5343 -7.5343 -5.8843 -5.8843 -1.4947 -1.4947 2.9275 2.9275 3.1915 3.1915 3.3558 3.3558 3.8106 3.8106 3.9072 3.9072 4.2383 4.2383 4.7168 4.7168 5.0354 5.0354 5.5380 5.5380 6.0350 6.0350 6.5273 6.5273 7.7242 7.7242 8.9535 8.9535 9.2637 9.2637 11.5718 11.5718 k = 0.5179 0.1472-0.0253 ( 3146 PWs) bands (ev): -7.5466 -7.5466 -5.8913 -5.8913 -1.4783 -1.4783 2.9179 2.9179 3.1876 3.1876 3.3508 3.3508 3.8180 3.8180 3.9122 3.9122 4.2567 4.2567 4.8264 4.8264 5.0958 5.0958 5.5994 5.5994 5.9949 5.9949 6.4191 6.4191 7.6144 7.6144 8.9853 8.9853 9.2773 9.2773 11.6178 11.6178 k = 0.5143 0.1462-0.0029 ( 3146 PWs) bands (ev): -7.5566 -7.5566 -5.8970 -5.8970 -1.4649 -1.4649 2.9099 2.9099 3.1843 3.1843 3.3467 3.3467 3.8231 3.8231 3.9158 3.9158 4.2691 4.2691 4.9388 4.9388 5.1550 5.1550 5.6443 5.6443 5.9641 5.9641 6.3129 6.3129 7.5142 7.5142 9.0116 9.0116 9.2930 9.2930 11.6571 11.6571 k = 0.5107 0.1452 0.0194 ( 3144 PWs) bands (ev): -7.5644 -7.5644 -5.9015 -5.9015 -1.4544 -1.4544 2.9035 2.9035 3.1816 3.1816 3.3433 3.3433 3.8266 3.8266 3.9184 3.9184 4.2774 4.2774 5.0447 5.0447 5.2141 5.2141 5.6638 5.6638 5.9488 5.9488 6.2143 6.2143 7.4284 7.4284 9.0314 9.0314 9.3090 9.3090 11.6886 11.6886 k = 0.5072 0.1442 0.0418 ( 3144 PWs) bands (ev): -7.5700 -7.5700 -5.9048 -5.9048 -1.4470 -1.4470 2.8989 2.8989 3.1797 3.1797 3.3410 3.3410 3.8288 3.8288 3.9201 3.9201 4.2827 4.2827 5.1303 5.1303 5.2763 5.2763 5.6542 5.6542 5.9489 5.9489 6.1316 6.1316 7.3620 7.3620 9.0448 9.0448 9.3227 9.3227 11.7118 11.7118 k = 0.5036 0.1432 0.0641 ( 3138 PWs) bands (ev): -7.5734 -7.5734 -5.9067 -5.9067 -1.4425 -1.4425 2.8961 2.8961 3.1786 3.1786 3.3395 3.3395 3.8301 3.8301 3.9211 3.9211 4.2857 4.2857 5.1821 5.1821 5.3379 5.3379 5.6266 5.6266 5.9541 5.9541 6.0767 6.0767 7.3196 7.3196 9.0525 9.0525 9.3319 9.3319 11.7260 11.7260 k = 0.5000 0.1421 0.0865 ( 3136 PWs) bands (ev): -7.5745 -7.5745 -5.9074 -5.9074 -1.4410 -1.4410 2.8952 2.8952 3.1782 3.1782 3.3391 3.3391 3.8306 3.8306 3.9214 3.9214 4.2866 4.2866 5.1987 5.1987 5.3679 5.3679 5.6092 5.6092 5.9560 5.9560 6.0580 6.0580 7.3051 7.3051 9.0550 9.0550 9.3351 9.3351 11.7308 11.7308 k = 0.5000-0.8083-0.4918 ( 3234 PWs) bands (ev): -5.7184 -5.7184 -5.7063 -5.7063 -3.3645 -3.3645 1.3011 1.3011 2.4616 2.4616 2.7582 2.7582 3.6555 3.6555 3.9825 3.9825 4.2662 4.2662 4.4564 4.4564 4.4961 4.4961 4.8933 4.8933 5.2707 5.2707 5.5674 5.5674 7.5854 7.5854 10.5742 10.5742 11.1243 11.1243 12.0625 12.0625 k = 0.5197-0.7994-0.4864 ( 3230 PWs) bands (ev): -5.7221 -5.7221 -5.7026 -5.7026 -3.3647 -3.3647 1.3015 1.3015 2.4637 2.4637 2.7592 2.7592 3.6550 3.6550 3.9808 3.9808 4.2590 4.2590 4.4381 4.4381 4.5090 4.5090 4.9024 4.9024 5.2699 5.2699 5.5719 5.5719 7.5904 7.5904 10.5693 10.5693 11.1110 11.1110 12.0630 12.0630 k = 0.5394-0.7905-0.4810 ( 3221 PWs) bands (ev): -5.7287 -5.7287 -5.6960 -5.6960 -3.3654 -3.3654 1.3028 1.3028 2.4701 2.4701 2.7621 2.7621 3.6533 3.6533 3.9755 3.9755 4.2390 4.2390 4.4057 4.4057 4.5250 4.5250 4.9290 4.9290 5.2673 5.2673 5.5857 5.5857 7.6055 7.6055 10.5545 10.5545 11.0726 11.0726 12.0636 12.0636 k = 0.5590-0.7816-0.4756 ( 3221 PWs) bands (ev): -5.7359 -5.7359 -5.6887 -5.6887 -3.3665 -3.3665 1.3050 1.3050 2.4805 2.4805 2.7670 2.7670 3.6503 3.6503 3.9659 3.9659 4.2105 4.2105 4.3693 4.3693 4.5334 4.5334 4.9706 4.9706 5.2626 5.2626 5.6089 5.6089 7.6301 7.6301 10.5302 10.5302 11.0122 11.0122 12.0613 12.0613 k = 0.5787-0.7727-0.4702 ( 3220 PWs) bands (ev): -5.7432 -5.7432 -5.6814 -5.6814 -3.3680 -3.3680 1.3079 1.3079 2.4951 2.4951 2.7739 2.7739 3.6460 3.6460 3.9508 3.9508 4.1788 4.1788 4.3299 4.3299 4.5331 4.5331 5.0228 5.0228 5.2565 5.2565 5.6413 5.6413 7.6639 7.6639 10.4969 10.4969 10.9342 10.9342 12.0529 12.0529 k = 0.5984-0.7639-0.4648 ( 3221 PWs) bands (ev): -5.7504 -5.7504 -5.6740 -5.6740 -3.3699 -3.3699 1.3117 1.3117 2.5137 2.5137 2.7826 2.7826 3.6402 3.6402 3.9293 3.9293 4.1485 4.1485 4.2876 4.2876 4.5251 4.5251 5.0785 5.0785 5.2533 5.2533 5.6821 5.6821 7.7062 7.7062 10.4552 10.4552 10.8427 10.8427 12.0357 12.0357 k = 0.6181-0.7550-0.4594 ( 3216 PWs) bands (ev): -5.7577 -5.7577 -5.6668 -5.6668 -3.3720 -3.3720 1.3162 1.3162 2.5363 2.5363 2.7934 2.7934 3.6324 3.6324 3.9011 3.9011 4.1223 4.1223 4.2432 4.2432 4.5104 4.5104 5.1230 5.1230 5.2656 5.2656 5.7300 5.7300 7.7563 7.7563 10.4057 10.4057 10.7414 10.7414 12.0083 12.0083 k = 0.6378-0.7461-0.4540 ( 3216 PWs) bands (ev): -5.7649 -5.7649 -5.6596 -5.6596 -3.3743 -3.3743 1.3215 1.3215 2.5626 2.5626 2.8060 2.8060 3.6224 3.6224 3.8676 3.8676 4.1005 4.1005 4.1977 4.1977 4.4896 4.4896 5.1384 5.1384 5.3105 5.3105 5.7835 5.7835 7.8133 7.8133 10.3488 10.3488 10.6338 10.6338 11.9703 11.9703 k = 0.6574-0.7372-0.4486 ( 3216 PWs) bands (ev): -5.7720 -5.7720 -5.6525 -5.6525 -3.3768 -3.3768 1.3275 1.3275 2.5926 2.5926 2.8205 2.8205 3.6094 3.6094 3.8311 3.8311 4.0805 4.0805 4.1534 4.1534 4.4633 4.4633 5.1316 5.1316 5.3809 5.3809 5.8412 5.8412 7.8764 7.8764 10.2850 10.2850 10.5229 10.5229 11.9218 11.9218 k = 0.6771-0.7283-0.4432 ( 3214 PWs) bands (ev): -5.7791 -5.7791 -5.6457 -5.6457 -3.3793 -3.3793 1.3340 1.3340 2.6261 2.6261 2.8369 2.8369 3.5926 3.5926 3.7943 3.7943 4.0565 4.0565 4.1154 4.1154 4.4319 4.4319 5.1165 5.1165 5.4631 5.4631 5.9020 5.9020 7.9449 7.9449 10.2137 10.2137 10.4122 10.4122 11.8638 11.8638 k = 0.6968-0.7194-0.4378 ( 3215 PWs) bands (ev): -5.7861 -5.7861 -5.6390 -5.6390 -3.3817 -3.3817 1.3412 1.3412 2.6628 2.6628 2.8551 2.8551 3.5715 3.5715 3.7596 3.7596 4.0218 4.0218 4.0899 4.0899 4.3961 4.3961 5.0990 5.0990 5.5509 5.5509 5.9646 5.9646 8.0177 8.0177 10.1337 10.1337 10.3056 10.3056 11.7972 11.7972 k = 0.7165-0.7106-0.4324 ( 3215 PWs) bands (ev): -5.7932 -5.7932 -5.6325 -5.6325 -3.3840 -3.3840 1.3490 1.3490 2.7025 2.7025 2.8750 2.8750 3.5456 3.5456 3.7280 3.7280 3.9793 3.9793 4.0735 4.0735 4.3567 4.3567 5.0816 5.0816 5.6420 5.6420 6.0281 6.0281 8.0941 8.0941 10.0435 10.0435 10.2073 10.2073 11.7233 11.7233 k = 0.7362-0.7017-0.4270 ( 3215 PWs) bands (ev): -5.8002 -5.8002 -5.6262 -5.6262 -3.3860 -3.3860 1.3572 1.3572 2.7449 2.7449 2.8968 2.8968 3.5155 3.5155 3.6996 3.6996 3.9348 3.9348 4.0598 4.0598 4.3150 4.3150 5.0655 5.0655 5.7350 5.7350 6.0917 6.0917 8.1730 8.1730 9.9437 9.9437 10.1191 10.1191 11.6433 11.6433 k = 0.7558-0.6928-0.4215 ( 3213 PWs) bands (ev): -5.8072 -5.8072 -5.6202 -5.6202 -3.3877 -3.3877 1.3658 1.3658 2.7894 2.7894 2.9203 2.9203 3.4823 3.4823 3.6731 3.6731 3.8913 3.8913 4.0452 4.0452 4.2730 4.2730 5.0510 5.0510 5.8289 5.8289 6.1545 6.1545 8.2533 8.2533 9.8377 9.8377 10.0401 10.0401 11.5586 11.5586 k = 0.7755-0.6839-0.4161 ( 3207 PWs) bands (ev): -5.8142 -5.8142 -5.6144 -5.6144 -3.3890 -3.3890 1.3748 1.3748 2.8357 2.8357 2.9454 2.9454 3.4477 3.4477 3.6470 3.6470 3.8505 3.8505 4.0271 4.0271 4.2334 4.2334 5.0385 5.0385 5.9228 5.9228 6.2159 6.2159 8.3337 8.3337 9.7303 9.7303 9.9683 9.9683 11.4703 11.4703 k = 0.7952-0.6750-0.4107 ( 3199 PWs) bands (ev): -5.8213 -5.8213 -5.6088 -5.6088 -3.3898 -3.3898 1.3841 1.3841 2.8830 2.8830 2.9723 2.9723 3.4131 3.4131 3.6197 3.6197 3.8132 3.8132 4.0032 4.0032 4.1990 4.1990 5.0279 5.0279 6.0156 6.0156 6.2753 6.2753 8.4122 8.4122 9.6253 9.6253 9.9027 9.9027 11.3799 11.3799 k = 0.8149-0.6661-0.4053 ( 3201 PWs) bands (ev): -5.8285 -5.8285 -5.6034 -5.6034 -3.3900 -3.3900 1.3935 1.3935 2.9303 2.9303 3.0008 3.0008 3.3796 3.3796 3.5902 3.5902 3.7795 3.7795 3.9726 3.9726 4.1723 4.1723 5.0192 5.0192 6.1060 6.1060 6.3323 6.3323 8.4865 8.4865 9.5266 9.5266 9.8431 9.8431 11.2888 11.2888 Writing output data file AgAsSe2.save init_run : 0.24s CPU 0.35s WALL ( 1 calls) electrons : 93.94s CPU 95.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.94s CPU 95.16s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 311 calls) cegterg : 83.52s CPU 84.27s WALL ( 324 calls) Called by sum_band: Called by *egterg: h_psi : 68.81s CPU 69.96s WALL ( 5068 calls) s_psi : 1.01s CPU 1.00s WALL ( 5068 calls) g_psi : 0.12s CPU 0.10s WALL ( 4433 calls) cdiaghg : 17.79s CPU 17.61s WALL ( 4744 calls) cegterg:over : 1.80s CPU 1.84s WALL ( 4433 calls) cegterg:upda : 1.29s CPU 1.32s WALL ( 4433 calls) cegterg:last : 0.99s CPU 1.01s WALL ( 946 calls) cdiaghg:chol : 0.88s CPU 0.95s WALL ( 4744 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 4744 calls) cdiaghg:para : 1.13s CPU 1.11s WALL ( 9488 calls) Called by h_psi: h_psi:vloc : 66.21s CPU 67.22s WALL ( 5068 calls) h_psi:vnl : 2.53s CPU 2.66s WALL ( 5068 calls) add_vuspsi : 1.13s CPU 1.28s WALL ( 5068 calls) General routines calbec : 1.38s CPU 1.37s WALL ( 5068 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 62.64s CPU 63.57s WALL ( 413940 calls) davcio : 0.11s CPU 0.19s WALL ( 622 calls) Parallel routines fft_scatter : 15.66s CPU 15.98s WALL ( 413955 calls) PWSCF : 1m44.70s CPU 2m 4.46s WALL This run was terminated on: 18:21:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=