Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:21 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: ./LiYS2.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized 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 79 79 22 2154 2154 319 Max 80 80 23 2157 2157 322 Sum 2875 2875 809 77595 77595 11535 bravais-lattice index = 14 lattice parameter (alat) = 12.4406 a.u. unit-cell volume = 549.3733 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.440605 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.824705 celldm(5)= 0.824705 celldm(6)= 0.824705 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.824705 0.565562 0.000000 ) a(3) = ( 0.824705 0.255615 0.504501 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.458204 -0.895867 ) b(2) = ( 0.000000 1.768151 -0.895867 ) b(3) = ( 0.000000 0.000000 1.982155 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) Y 11.00 88.90590 Y( 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= 319 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0104167 -0.0151896 -0.0093320), wk = 0.0031348 k( 3) = ( 0.0208333 -0.0303792 -0.0186639), wk = 0.0031348 k( 4) = ( 0.0312500 -0.0455689 -0.0279959), wk = 0.0031348 k( 5) = ( 0.0416667 -0.0607585 -0.0373278), wk = 0.0031348 k( 6) = ( 0.0520833 -0.0759481 -0.0466598), wk = 0.0031348 k( 7) = ( 0.0625000 -0.0911378 -0.0559917), wk = 0.0031348 k( 8) = ( 0.0729167 -0.1063274 -0.0653237), wk = 0.0031348 k( 9) = ( 0.0833333 -0.1215170 -0.0746556), wk = 0.0031348 k( 10) = ( 0.0937500 -0.1367066 -0.0839876), wk = 0.0031348 k( 11) = ( 0.1041667 -0.1518963 -0.0933195), wk = 0.0031348 k( 12) = ( 0.1145833 -0.1670859 -0.1026515), wk = 0.0031348 k( 13) = ( 0.1250000 -0.1822755 -0.1119834), wk = 0.0031348 k( 14) = ( 0.1354167 -0.1974652 -0.1213154), wk = 0.0031348 k( 15) = ( 0.1458333 -0.2126548 -0.1306473), wk = 0.0031348 k( 16) = ( 0.1562500 -0.2278444 -0.1399793), wk = 0.0031348 k( 17) = ( 0.1666667 -0.2430340 -0.1493112), wk = 0.0031348 k( 18) = ( 0.1770833 -0.2582237 -0.1586432), wk = 0.0031348 k( 19) = ( 0.1875000 -0.2734133 -0.1679751), wk = 0.0031348 k( 20) = ( 0.1979167 -0.2886029 -0.1773071), wk = 0.0031348 k( 21) = ( 0.2083333 -0.3037925 -0.1866390), wk = 0.0031348 k( 22) = ( 0.2187500 -0.3189822 -0.1959710), wk = 0.0031348 k( 23) = ( 0.2291667 -0.3341718 -0.2053029), wk = 0.0031348 k( 24) = ( 0.2395833 -0.3493614 -0.2146349), wk = 0.0031348 k( 25) = ( 0.2500000 -0.3645510 -0.2239668), wk = 0.0031348 k( 26) = ( 0.2604167 -0.3797407 -0.2332988), wk = 0.0031348 k( 27) = ( 0.2708333 -0.3949303 -0.2426307), wk = 0.0031348 k( 28) = ( 0.2812500 -0.4101199 -0.2519627), wk = 0.0031348 k( 29) = ( 0.2916667 -0.4253096 -0.2612946), wk = 0.0031348 k( 30) = ( 0.3020833 -0.4404992 -0.2706266), wk = 0.0031348 k( 31) = ( 0.3125000 -0.4556888 -0.2799585), wk = 0.0031348 k( 32) = ( 0.3229167 -0.4708784 -0.2892905), wk = 0.0031348 k( 33) = ( 0.3333333 -0.4860681 -0.2986224), wk = 0.0031348 k( 34) = ( 0.3437500 -0.5012577 -0.3079544), wk = 0.0031348 k( 35) = ( 0.3541667 -0.5164473 -0.3172863), wk = 0.0031348 k( 36) = ( 0.3645833 -0.5316369 -0.3266183), wk = 0.0031348 k( 37) = ( 0.3750000 -0.5468266 -0.3359502), wk = 0.0031348 k( 38) = ( 0.3854167 -0.5620162 -0.3452822), wk = 0.0031348 k( 39) = ( 0.3958333 -0.5772058 -0.3546141), wk = 0.0031348 k( 40) = ( 0.4062500 -0.5923954 -0.3639461), wk = 0.0031348 k( 41) = ( 0.4166667 -0.6075851 -0.3732780), wk = 0.0031348 k( 42) = ( 0.4270833 -0.6227747 -0.3826100), wk = 0.0031348 k( 43) = ( 0.4375000 -0.6379643 -0.3919419), wk = 0.0031348 k( 44) = ( 0.4479167 -0.6531540 -0.4012739), wk = 0.0031348 k( 45) = ( 0.4583333 -0.6683436 -0.4106058), wk = 0.0031348 k( 46) = ( 0.4687500 -0.6835332 -0.4199378), wk = 0.0031348 k( 47) = ( 0.4791667 -0.6987228 -0.4292697), wk = 0.0031348 k( 48) = ( 0.4895833 -0.7139125 -0.4386017), wk = 0.0031348 k( 49) = ( 0.5000000 -0.7291021 -0.4479336), wk = 0.0031348 k( 50) = ( 0.5000000 -0.7291021 -0.4479336), wk = 0.0031348 k( 51) = ( 0.5000000 -0.7183380 -0.4654544), wk = 0.0031348 k( 52) = ( 0.5000000 -0.7075739 -0.4829752), wk = 0.0031348 k( 53) = ( 0.5000000 -0.6968097 -0.5004959), wk = 0.0031348 k( 54) = ( 0.5000000 -0.6860456 -0.5180167), wk = 0.0031348 k( 55) = ( 0.5000000 -0.6752815 -0.5355375), wk = 0.0031348 k( 56) = ( 0.5000000 -0.6645174 -0.5530582), wk = 0.0031348 k( 57) = ( 0.5000000 -0.6537533 -0.5705790), wk = 0.0031348 k( 58) = ( 0.5000000 -0.6429892 -0.5880998), wk = 0.0031348 k( 59) = ( 0.5000000 -0.6322250 -0.6056205), wk = 0.0031348 k( 60) = ( 0.5000000 -0.6214609 -0.6231413), wk = 0.0031348 k( 61) = ( 0.5000000 -0.6106968 -0.6406621), wk = 0.0031348 k( 62) = ( 0.5000000 -0.5999327 -0.6581828), wk = 0.0031348 k( 63) = ( 0.5000000 -0.5891686 -0.6757036), wk = 0.0031348 k( 64) = ( 0.5000000 -0.5784044 -0.6932244), wk = 0.0031348 k( 65) = ( 0.5000000 -0.5676403 -0.7107451), wk = 0.0031348 k( 66) = ( 0.5000000 -0.5568762 -0.7282659), wk = 0.0031348 k( 67) = ( 0.5000000 -0.5461121 -0.7457867), wk = 0.0031348 k( 68) = ( 0.5000000 -0.5353480 -0.7633074), wk = 0.0031348 k( 69) = ( 0.5000000 -0.5245839 -0.7808282), wk = 0.0031348 k( 70) = ( 0.5000000 -0.5138197 -0.7983490), wk = 0.0031348 k( 71) = ( 0.5000000 -0.5030556 -0.8158697), wk = 0.0031348 k( 72) = ( 0.5000000 -0.4922915 -0.8333905), wk = 0.0031348 k( 73) = ( 0.5000000 -0.4815274 -0.8509113), wk = 0.0031348 k( 74) = ( 0.5000000 -0.4707633 -0.8684320), wk = 0.0031348 k( 75) = ( 0.5000000 -0.4599992 -0.8859528), wk = 0.0031348 k( 76) = ( 0.5000000 -0.4492350 -0.9034736), wk = 0.0031348 k( 77) = ( 0.5000000 -0.4384709 -0.9209943), wk = 0.0031348 k( 78) = ( 0.5000000 -0.4277068 -0.9385151), wk = 0.0031348 k( 79) = ( 0.5000000 -0.4169427 -0.9560359), wk = 0.0031348 k( 80) = ( 0.5000000 -0.4061786 -0.9735566), wk = 0.0031348 k( 81) = ( 0.5000000 -0.3954144 -0.9910774), wk = 0.0031348 k( 82) = ( 0.8112788 -0.2989344 -0.8006572), wk = 0.0031348 k( 83) = ( 0.8051753 -0.2900343 -0.7830911), wk = 0.0031348 k( 84) = ( 0.7990718 -0.2811341 -0.7655251), wk = 0.0031348 k( 85) = ( 0.7929683 -0.2722340 -0.7479591), wk = 0.0031348 k( 86) = ( 0.7868648 -0.2633338 -0.7303930), wk = 0.0031348 k( 87) = ( 0.7807613 -0.2544337 -0.7128270), wk = 0.0031348 k( 88) = ( 0.7746578 -0.2455335 -0.6952610), wk = 0.0031348 k( 89) = ( 0.7685543 -0.2366333 -0.6776950), wk = 0.0031348 k( 90) = ( 0.7624508 -0.2277332 -0.6601290), wk = 0.0031348 k( 91) = ( 0.7563473 -0.2188330 -0.6425629), wk = 0.0031348 k( 92) = ( 0.7502437 -0.2099329 -0.6249969), wk = 0.0031348 k( 93) = ( 0.7441402 -0.2010327 -0.6074309), wk = 0.0031348 k( 94) = ( 0.7380367 -0.1921325 -0.5898648), wk = 0.0031348 k( 95) = ( 0.7319332 -0.1832324 -0.5722988), wk = 0.0031348 k( 96) = ( 0.7258297 -0.1743322 -0.5547328), wk = 0.0031348 k( 97) = ( 0.7197262 -0.1654321 -0.5371668), wk = 0.0031348 k( 98) = ( 0.7136227 -0.1565319 -0.5196008), wk = 0.0031348 k( 99) = ( 0.7075192 -0.1476317 -0.5020347), wk = 0.0031348 k( 100) = ( 0.7014157 -0.1387316 -0.4844687), wk = 0.0031348 k( 101) = ( 0.6953122 -0.1298314 -0.4669027), wk = 0.0031348 k( 102) = ( 0.6892087 -0.1209313 -0.4493367), wk = 0.0031348 k( 103) = ( 0.6831052 -0.1120311 -0.4317706), wk = 0.0031348 k( 104) = ( 0.6770017 -0.1031310 -0.4142046), wk = 0.0031348 k( 105) = ( 0.6708982 -0.0942308 -0.3966386), wk = 0.0031348 k( 106) = ( 0.6647947 -0.0853306 -0.3790725), wk = 0.0031348 k( 107) = ( 0.6586912 -0.0764305 -0.3615065), wk = 0.0031348 k( 108) = ( 0.6525876 -0.0675303 -0.3439405), wk = 0.0031348 k( 109) = ( 0.6464841 -0.0586302 -0.3263745), wk = 0.0031348 k( 110) = ( 0.6403806 -0.0497300 -0.3088085), wk = 0.0031348 k( 111) = ( 0.6342771 -0.0408299 -0.2912424), wk = 0.0031348 k( 112) = ( 0.6281736 -0.0319297 -0.2736764), wk = 0.0031348 k( 113) = ( 0.6220701 -0.0230295 -0.2561104), wk = 0.0031348 k( 114) = ( 0.6159666 -0.0141294 -0.2385443), wk = 0.0031348 k( 115) = ( 0.6098631 -0.0052292 -0.2209783), wk = 0.0031348 k( 116) = ( 0.6037596 0.0036709 -0.2034123), wk = 0.0031348 k( 117) = ( 0.5976561 0.0125711 -0.1858463), wk = 0.0031348 k( 118) = ( 0.5915526 0.0214712 -0.1682803), wk = 0.0031348 k( 119) = ( 0.5854491 0.0303714 -0.1507142), wk = 0.0031348 k( 120) = ( 0.5793456 0.0392716 -0.1331482), wk = 0.0031348 k( 121) = ( 0.5732421 0.0481717 -0.1155822), wk = 0.0031348 k( 122) = ( 0.5671386 0.0570719 -0.0980162), wk = 0.0031348 k( 123) = ( 0.5610351 0.0659720 -0.0804501), wk = 0.0031348 k( 124) = ( 0.5549316 0.0748722 -0.0628841), wk = 0.0031348 k( 125) = ( 0.5488281 0.0837724 -0.0453181), wk = 0.0031348 k( 126) = ( 0.5427245 0.0926725 -0.0277520), wk = 0.0031348 k( 127) = ( 0.5366210 0.1015727 -0.0101860), wk = 0.0031348 k( 128) = ( 0.5305175 0.1104728 0.0073800), wk = 0.0031348 k( 129) = ( 0.5244140 0.1193730 0.0249460), wk = 0.0031348 k( 130) = ( 0.5183105 0.1282731 0.0425120), wk = 0.0031348 k( 131) = ( 0.5122070 0.1371733 0.0600781), wk = 0.0031348 k( 132) = ( 0.5061035 0.1460735 0.0776441), wk = 0.0031348 k( 133) = ( 0.5000000 0.1549736 0.0952101), wk = 0.0031348 k( 134) = ( 0.5000000 0.1549736 0.0952101), wk = 0.0031348 k( 135) = ( 0.4807692 0.1490131 0.0915482), wk = 0.0031348 k( 136) = ( 0.4615385 0.1430526 0.0878863), wk = 0.0031348 k( 137) = ( 0.4423077 0.1370920 0.0842243), wk = 0.0031348 k( 138) = ( 0.4230769 0.1311315 0.0805624), wk = 0.0031348 k( 139) = ( 0.4038462 0.1251710 0.0769005), wk = 0.0031348 k( 140) = ( 0.3846154 0.1192105 0.0732386), wk = 0.0031348 k( 141) = ( 0.3653846 0.1132500 0.0695766), wk = 0.0031348 k( 142) = ( 0.3461538 0.1072894 0.0659147), wk = 0.0031348 k( 143) = ( 0.3269231 0.1013289 0.0622528), wk = 0.0031348 k( 144) = ( 0.3076923 0.0953684 0.0585908), wk = 0.0031348 k( 145) = ( 0.2884615 0.0894079 0.0549289), wk = 0.0031348 k( 146) = ( 0.2692308 0.0834473 0.0512670), wk = 0.0031348 k( 147) = ( 0.2500000 0.0774868 0.0476051), wk = 0.0031348 k( 148) = ( 0.2307692 0.0715263 0.0439431), wk = 0.0031348 k( 149) = ( 0.2115385 0.0655658 0.0402812), wk = 0.0031348 k( 150) = ( 0.1923077 0.0596052 0.0366193), wk = 0.0031348 k( 151) = ( 0.1730769 0.0536447 0.0329573), wk = 0.0031348 k( 152) = ( 0.1538461 0.0476842 0.0292954), wk = 0.0031348 k( 153) = ( 0.1346154 0.0417237 0.0256335), wk = 0.0031348 k( 154) = ( 0.1153846 0.0357631 0.0219716), wk = 0.0031348 k( 155) = ( 0.0961538 0.0298026 0.0183096), wk = 0.0031348 k( 156) = ( 0.0769231 0.0238421 0.0146477), wk = 0.0031348 k( 157) = ( 0.0576923 0.0178816 0.0109858), wk = 0.0031348 k( 158) = ( 0.0384615 0.0119210 0.0073239), wk = 0.0031348 k( 159) = ( 0.0192308 0.0059605 0.0036619), wk = 0.0031348 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 162) = ( 0.0061493 -0.0089669 -0.0176978), wk = 0.0031348 k( 163) = ( 0.0122986 -0.0179339 -0.0353956), wk = 0.0031348 k( 164) = ( 0.0184479 -0.0269008 -0.0530934), wk = 0.0031348 k( 165) = ( 0.0245972 -0.0358677 -0.0707913), wk = 0.0031348 k( 166) = ( 0.0307465 -0.0448346 -0.0884890), wk = 0.0031348 k( 167) = ( 0.0368958 -0.0538016 -0.1061869), wk = 0.0031348 k( 168) = ( 0.0430451 -0.0627685 -0.1238847), wk = 0.0031348 k( 169) = ( 0.0491944 -0.0717354 -0.1415825), wk = 0.0031348 k( 170) = ( 0.0553437 -0.0807024 -0.1592803), wk = 0.0031348 k( 171) = ( 0.0614930 -0.0896693 -0.1769781), wk = 0.0031348 k( 172) = ( 0.0676423 -0.0986362 -0.1946759), wk = 0.0031348 k( 173) = ( 0.0737916 -0.1076032 -0.2123737), wk = 0.0031348 k( 174) = ( 0.0799408 -0.1165701 -0.2300715), wk = 0.0031348 k( 175) = ( 0.0860902 -0.1255370 -0.2477694), wk = 0.0031348 k( 176) = ( 0.0922395 -0.1345040 -0.2654672), wk = 0.0031348 k( 177) = ( 0.0983887 -0.1434709 -0.2831650), wk = 0.0031348 k( 178) = ( 0.1045380 -0.1524378 -0.3008628), wk = 0.0031348 k( 179) = ( 0.1106873 -0.1614047 -0.3185606), wk = 0.0031348 k( 180) = ( 0.1168366 -0.1703717 -0.3362584), wk = 0.0031348 k( 181) = ( 0.1229859 -0.1793386 -0.3539562), wk = 0.0031348 k( 182) = ( 0.1291352 -0.1883055 -0.3716540), wk = 0.0031348 k( 183) = ( 0.1352845 -0.1972725 -0.3893518), wk = 0.0031348 k( 184) = ( 0.1414338 -0.2062394 -0.4070497), wk = 0.0031348 k( 185) = ( 0.1475831 -0.2152063 -0.4247474), wk = 0.0031348 k( 186) = ( 0.1537324 -0.2241732 -0.4424453), wk = 0.0031348 k( 187) = ( 0.1598817 -0.2331402 -0.4601431), wk = 0.0031348 k( 188) = ( 0.1660310 -0.2421071 -0.4778409), wk = 0.0031348 k( 189) = ( 0.1721803 -0.2510740 -0.4955387), wk = 0.0031348 k( 190) = ( 0.1783296 -0.2600410 -0.5132365), wk = 0.0031348 k( 191) = ( 0.1844789 -0.2690079 -0.5309343), wk = 0.0031348 k( 192) = ( 0.1906282 -0.2779748 -0.5486321), wk = 0.0031348 k( 193) = ( 0.1967775 -0.2869417 -0.5663299), wk = 0.0031348 k( 194) = ( 0.2029268 -0.2959087 -0.5840277), wk = 0.0031348 k( 195) = ( 0.2090761 -0.3048756 -0.6017256), wk = 0.0031348 k( 196) = ( 0.2152254 -0.3138425 -0.6194234), wk = 0.0031348 k( 197) = ( 0.2213747 -0.3228095 -0.6371212), wk = 0.0031348 k( 198) = ( 0.2275240 -0.3317764 -0.6548190), wk = 0.0031348 k( 199) = ( 0.2336733 -0.3407433 -0.6725168), wk = 0.0031348 k( 200) = ( 0.2398226 -0.3497103 -0.6902146), wk = 0.0031348 k( 201) = ( 0.2459718 -0.3586772 -0.7079124), wk = 0.0031348 k( 202) = ( 0.2521212 -0.3676441 -0.7256102), wk = 0.0031348 k( 203) = ( 0.2582704 -0.3766110 -0.7433081), wk = 0.0031348 k( 204) = ( 0.2644197 -0.3855780 -0.7610058), wk = 0.0031348 k( 205) = ( 0.2705690 -0.3945449 -0.7787037), wk = 0.0031348 k( 206) = ( 0.2767183 -0.4035118 -0.7964015), wk = 0.0031348 k( 207) = ( 0.2828676 -0.4124788 -0.8140993), wk = 0.0031348 k( 208) = ( 0.2890169 -0.4214457 -0.8317971), wk = 0.0031348 k( 209) = ( 0.2951662 -0.4304126 -0.8494949), wk = 0.0031348 k( 210) = ( 0.3013155 -0.4393795 -0.8671927), wk = 0.0031348 k( 211) = ( 0.3074648 -0.4483465 -0.8848905), wk = 0.0031348 k( 212) = ( 0.3136141 -0.4573134 -0.9025883), wk = 0.0031348 k( 213) = ( 0.3197634 -0.4662803 -0.9202861), wk = 0.0031348 k( 214) = ( 0.3259127 -0.4752473 -0.9379840), wk = 0.0031348 k( 215) = ( 0.3320620 -0.4842142 -0.9556818), wk = 0.0031348 k( 216) = ( 0.3382113 -0.4931811 -0.9733796), wk = 0.0031348 k( 217) = ( 0.3443606 -0.5021481 -0.9910774), wk = 0.0031348 k( 218) = ( 0.6556394 -0.3471744 -0.8958673), wk = 0.0031348 k( 219) = ( 0.6496533 -0.3278610 -0.8958673), wk = 0.0031348 k( 220) = ( 0.6436671 -0.3085477 -0.8958673), wk = 0.0031348 k( 221) = ( 0.6376810 -0.2892343 -0.8958673), wk = 0.0031348 k( 222) = ( 0.6316949 -0.2699209 -0.8958673), wk = 0.0031348 k( 223) = ( 0.6257088 -0.2506075 -0.8958673), wk = 0.0031348 k( 224) = ( 0.6197226 -0.2312941 -0.8958673), wk = 0.0031348 k( 225) = ( 0.6137365 -0.2119807 -0.8958673), wk = 0.0031348 k( 226) = ( 0.6077504 -0.1926674 -0.8958673), wk = 0.0031348 k( 227) = ( 0.6017642 -0.1733540 -0.8958673), wk = 0.0031348 k( 228) = ( 0.5957781 -0.1540406 -0.8958673), wk = 0.0031348 k( 229) = ( 0.5897920 -0.1347272 -0.8958673), wk = 0.0031348 k( 230) = ( 0.5838058 -0.1154138 -0.8958673), wk = 0.0031348 k( 231) = ( 0.5778197 -0.0961004 -0.8958673), wk = 0.0031348 k( 232) = ( 0.5718336 -0.0767870 -0.8958673), wk = 0.0031348 k( 233) = ( 0.5658474 -0.0574736 -0.8958673), wk = 0.0031348 k( 234) = ( 0.5598613 -0.0381603 -0.8958673), wk = 0.0031348 k( 235) = ( 0.5538752 -0.0188469 -0.8958673), wk = 0.0031348 k( 236) = ( 0.5478890 0.0004665 -0.8958673), wk = 0.0031348 k( 237) = ( 0.5419029 0.0197799 -0.8958673), wk = 0.0031348 k( 238) = ( 0.5359168 0.0390933 -0.8958673), wk = 0.0031348 k( 239) = ( 0.5299306 0.0584067 -0.8958673), wk = 0.0031348 k( 240) = ( 0.5239445 0.0777201 -0.8958673), wk = 0.0031348 k( 241) = ( 0.5179584 0.0970335 -0.8958673), wk = 0.0031348 k( 242) = ( 0.5119723 0.1163469 -0.8958673), wk = 0.0031348 k( 243) = ( 0.5059861 0.1356602 -0.8958673), wk = 0.0031348 k( 244) = ( 0.5000000 0.1549736 -0.8958673), wk = 0.0031348 k( 245) = ( 0.5000000 0.1549736 -0.8958673), wk = 0.0031348 k( 246) = ( 0.5155639 0.1597976 -0.8863463), wk = 0.0031348 k( 247) = ( 0.5311279 0.1646216 -0.8768252), wk = 0.0031348 k( 248) = ( 0.5466918 0.1694456 -0.8673042), wk = 0.0031348 k( 249) = ( 0.5622558 0.1742696 -0.8577832), wk = 0.0031348 k( 250) = ( 0.5778197 0.1790936 -0.8482622), wk = 0.0031348 k( 251) = ( 0.5933836 0.1839176 -0.8387412), wk = 0.0031348 k( 252) = ( 0.6089476 0.1887416 -0.8292202), wk = 0.0031348 k( 253) = ( 0.6245115 0.1935656 -0.8196992), wk = 0.0031348 k( 254) = ( 0.6400755 0.1983896 -0.8101782), wk = 0.0031348 k( 255) = ( 0.6556394 0.2032136 -0.8006572), wk = 0.0031348 k( 256) = ( 0.6556394 0.2032136 -0.8006572), wk = 0.0031348 k( 257) = ( 0.6521021 0.2021173 -0.7802965), wk = 0.0031348 k( 258) = ( 0.6485649 0.2010209 -0.7599359), wk = 0.0031348 k( 259) = ( 0.6450276 0.1999245 -0.7395753), wk = 0.0031348 k( 260) = ( 0.6414904 0.1988282 -0.7192147), wk = 0.0031348 k( 261) = ( 0.6379531 0.1977318 -0.6988541), wk = 0.0031348 k( 262) = ( 0.6344159 0.1966354 -0.6784934), wk = 0.0031348 k( 263) = ( 0.6308786 0.1955391 -0.6581328), wk = 0.0031348 k( 264) = ( 0.6273413 0.1944427 -0.6377722), wk = 0.0031348 k( 265) = ( 0.6238041 0.1933463 -0.6174116), wk = 0.0031348 k( 266) = ( 0.6202668 0.1922500 -0.5970509), wk = 0.0031348 k( 267) = ( 0.6167295 0.1911536 -0.5766903), wk = 0.0031348 k( 268) = ( 0.6131923 0.1900573 -0.5563297), wk = 0.0031348 k( 269) = ( 0.6096550 0.1889609 -0.5359691), wk = 0.0031348 k( 270) = ( 0.6061178 0.1878645 -0.5156085), wk = 0.0031348 k( 271) = ( 0.6025805 0.1867682 -0.4952479), wk = 0.0031348 k( 272) = ( 0.5990433 0.1856718 -0.4748872), wk = 0.0031348 k( 273) = ( 0.5955060 0.1845754 -0.4545266), wk = 0.0031348 k( 274) = ( 0.5919687 0.1834791 -0.4341660), wk = 0.0031348 k( 275) = ( 0.5884315 0.1823827 -0.4138054), wk = 0.0031348 k( 276) = ( 0.5848942 0.1812863 -0.3934448), wk = 0.0031348 k( 277) = ( 0.5813570 0.1801900 -0.3730841), wk = 0.0031348 k( 278) = ( 0.5778197 0.1790936 -0.3527235), wk = 0.0031348 k( 279) = ( 0.5742824 0.1779973 -0.3323629), wk = 0.0031348 k( 280) = ( 0.5707452 0.1769009 -0.3120023), wk = 0.0031348 k( 281) = ( 0.5672079 0.1758045 -0.2916417), wk = 0.0031348 k( 282) = ( 0.5636707 0.1747082 -0.2712810), wk = 0.0031348 k( 283) = ( 0.5601334 0.1736118 -0.2509204), wk = 0.0031348 k( 284) = ( 0.5565961 0.1725154 -0.2305598), wk = 0.0031348 k( 285) = ( 0.5530589 0.1714191 -0.2101992), wk = 0.0031348 k( 286) = ( 0.5495216 0.1703227 -0.1898386), wk = 0.0031348 k( 287) = ( 0.5459844 0.1692263 -0.1694779), wk = 0.0031348 k( 288) = ( 0.5424471 0.1681300 -0.1491173), wk = 0.0031348 k( 289) = ( 0.5389099 0.1670336 -0.1287567), wk = 0.0031348 k( 290) = ( 0.5353726 0.1659373 -0.1083961), wk = 0.0031348 k( 291) = ( 0.5318353 0.1648409 -0.0880355), wk = 0.0031348 k( 292) = ( 0.5282981 0.1637445 -0.0676748), wk = 0.0031348 k( 293) = ( 0.5247608 0.1626482 -0.0473142), wk = 0.0031348 k( 294) = ( 0.5212236 0.1615518 -0.0269536), wk = 0.0031348 k( 295) = ( 0.5176863 0.1604554 -0.0065930), wk = 0.0031348 k( 296) = ( 0.5141490 0.1593591 0.0137676), wk = 0.0031348 k( 297) = ( 0.5106118 0.1582627 0.0341282), wk = 0.0031348 k( 298) = ( 0.5070745 0.1571663 0.0544889), wk = 0.0031348 k( 299) = ( 0.5035373 0.1560700 0.0748495), wk = 0.0031348 k( 300) = ( 0.5000000 0.1549736 0.0952101), wk = 0.0031348 k( 301) = ( 0.5000000 -0.7291021 -0.4479336), wk = 0.0031348 k( 302) = ( 0.5172933 -0.7204925 -0.4426442), wk = 0.0031348 k( 303) = ( 0.5345865 -0.7118828 -0.4373547), wk = 0.0031348 k( 304) = ( 0.5518798 -0.7032732 -0.4320653), wk = 0.0031348 k( 305) = ( 0.5691731 -0.6946635 -0.4267758), wk = 0.0031348 k( 306) = ( 0.5864663 -0.6860539 -0.4214864), wk = 0.0031348 k( 307) = ( 0.6037596 -0.6774442 -0.4161969), wk = 0.0031348 k( 308) = ( 0.6210529 -0.6688346 -0.4109075), wk = 0.0031348 k( 309) = ( 0.6383461 -0.6602249 -0.4056180), wk = 0.0031348 k( 310) = ( 0.6556394 -0.6516153 -0.4003286), wk = 0.0031348 k( 311) = ( 0.6729327 -0.6430056 -0.3950391), wk = 0.0031348 k( 312) = ( 0.6902259 -0.6343960 -0.3897497), wk = 0.0031348 k( 313) = ( 0.7075192 -0.6257863 -0.3844602), wk = 0.0031348 k( 314) = ( 0.7248125 -0.6171767 -0.3791708), wk = 0.0031348 k( 315) = ( 0.7421057 -0.6085671 -0.3738813), wk = 0.0031348 k( 316) = ( 0.7593990 -0.5999574 -0.3685919), wk = 0.0031348 k( 317) = ( 0.7766923 -0.5913478 -0.3633024), wk = 0.0031348 k( 318) = ( 0.7939855 -0.5827381 -0.3580130), wk = 0.0031348 k( 319) = ( 0.8112788 -0.5741285 -0.3527235), wk = 0.0031348 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0104167 -0.0000000 0.0000000), wk = 0.0031348 k( 3) = ( 0.0208333 0.0000000 0.0000000), wk = 0.0031348 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0031348 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0031348 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0031348 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0031348 k( 8) = ( 0.0729167 0.0000000 0.0000000), wk = 0.0031348 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0031348 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0031348 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0031348 k( 12) = ( 0.1145833 -0.0000000 0.0000000), wk = 0.0031348 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031348 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0031348 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0031348 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0031348 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031348 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0031348 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0031348 k( 20) = ( 0.1979167 -0.0000000 0.0000000), wk = 0.0031348 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0031348 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0031348 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0031348 k( 24) = ( 0.2395833 -0.0000000 0.0000000), wk = 0.0031348 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031348 k( 26) = ( 0.2604167 -0.0000000 0.0000000), wk = 0.0031348 k( 27) = ( 0.2708333 -0.0000000 0.0000000), wk = 0.0031348 k( 28) = ( 0.2812500 -0.0000000 0.0000000), wk = 0.0031348 k( 29) = ( 0.2916667 -0.0000000 0.0000000), wk = 0.0031348 k( 30) = ( 0.3020833 -0.0000000 0.0000000), wk = 0.0031348 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0031348 k( 32) = ( 0.3229167 -0.0000000 0.0000000), wk = 0.0031348 k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0031348 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0031348 k( 35) = ( 0.3541667 -0.0000000 0.0000000), wk = 0.0031348 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0031348 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0031348 k( 38) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0031348 k( 39) = ( 0.3958333 0.0000000 0.0000000), wk = 0.0031348 k( 40) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0031348 k( 41) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0031348 k( 42) = ( 0.4270833 0.0000000 0.0000000), wk = 0.0031348 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0031348 k( 44) = ( 0.4479167 -0.0000000 0.0000000), wk = 0.0031348 k( 45) = ( 0.4583333 0.0000000 -0.0000000), wk = 0.0031348 k( 46) = ( 0.4687500 0.0000000 0.0000000), wk = 0.0031348 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0031348 k( 48) = ( 0.4895833 0.0000000 0.0000000), wk = 0.0031348 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 51) = ( 0.5000000 0.0060878 -0.0060878), wk = 0.0031348 k( 52) = ( 0.5000000 0.0121756 -0.0121756), wk = 0.0031348 k( 53) = ( 0.5000000 0.0182633 -0.0182633), wk = 0.0031348 k( 54) = ( 0.5000000 0.0243511 -0.0243511), wk = 0.0031348 k( 55) = ( 0.5000000 0.0304389 -0.0304389), wk = 0.0031348 k( 56) = ( 0.5000000 0.0365267 -0.0365267), wk = 0.0031348 k( 57) = ( 0.5000000 0.0426145 -0.0426145), wk = 0.0031348 k( 58) = ( 0.5000000 0.0487022 -0.0487022), wk = 0.0031348 k( 59) = ( 0.5000000 0.0547900 -0.0547900), wk = 0.0031348 k( 60) = ( 0.5000000 0.0608778 -0.0608778), wk = 0.0031348 k( 61) = ( 0.5000000 0.0669656 -0.0669656), wk = 0.0031348 k( 62) = ( 0.5000000 0.0730534 -0.0730534), wk = 0.0031348 k( 63) = ( 0.5000000 0.0791412 -0.0791411), wk = 0.0031348 k( 64) = ( 0.5000000 0.0852289 -0.0852289), wk = 0.0031348 k( 65) = ( 0.5000000 0.0913167 -0.0913167), wk = 0.0031348 k( 66) = ( 0.5000000 0.0974045 -0.0974045), wk = 0.0031348 k( 67) = ( 0.5000000 0.1034923 -0.1034923), wk = 0.0031348 k( 68) = ( 0.5000000 0.1095801 -0.1095800), wk = 0.0031348 k( 69) = ( 0.5000000 0.1156678 -0.1156678), wk = 0.0031348 k( 70) = ( 0.5000000 0.1217556 -0.1217556), wk = 0.0031348 k( 71) = ( 0.5000000 0.1278434 -0.1278434), wk = 0.0031348 k( 72) = ( 0.5000000 0.1339312 -0.1339312), wk = 0.0031348 k( 73) = ( 0.5000000 0.1400190 -0.1400189), wk = 0.0031348 k( 74) = ( 0.5000000 0.1461067 -0.1461067), wk = 0.0031348 k( 75) = ( 0.5000000 0.1521945 -0.1521945), wk = 0.0031348 k( 76) = ( 0.5000000 0.1582823 -0.1582823), wk = 0.0031348 k( 77) = ( 0.5000000 0.1643701 -0.1643701), wk = 0.0031348 k( 78) = ( 0.5000000 0.1704578 -0.1704578), wk = 0.0031348 k( 79) = ( 0.5000000 0.1765456 -0.1765456), wk = 0.0031348 k( 80) = ( 0.5000000 0.1826334 -0.1826334), wk = 0.0031348 k( 81) = ( 0.5000000 0.1887212 -0.1887212), wk = 0.0031348 k( 82) = ( 0.8112788 0.5000000 0.1887212), wk = 0.0031348 k( 83) = ( 0.8051753 0.5000000 0.1948247), wk = 0.0031348 k( 84) = ( 0.7990718 0.5000000 0.2009282), wk = 0.0031348 k( 85) = ( 0.7929683 0.5000000 0.2070317), wk = 0.0031348 k( 86) = ( 0.7868648 0.5000000 0.2131352), wk = 0.0031348 k( 87) = ( 0.7807613 0.5000000 0.2192387), wk = 0.0031348 k( 88) = ( 0.7746578 0.5000000 0.2253422), wk = 0.0031348 k( 89) = ( 0.7685543 0.5000000 0.2314457), wk = 0.0031348 k( 90) = ( 0.7624508 0.5000000 0.2375492), wk = 0.0031348 k( 91) = ( 0.7563473 0.5000000 0.2436528), wk = 0.0031348 k( 92) = ( 0.7502437 0.5000000 0.2497563), wk = 0.0031348 k( 93) = ( 0.7441402 0.5000000 0.2558598), wk = 0.0031348 k( 94) = ( 0.7380367 0.5000000 0.2619633), wk = 0.0031348 k( 95) = ( 0.7319332 0.5000000 0.2680668), wk = 0.0031348 k( 96) = ( 0.7258297 0.5000000 0.2741703), wk = 0.0031348 k( 97) = ( 0.7197262 0.5000000 0.2802738), wk = 0.0031348 k( 98) = ( 0.7136227 0.5000000 0.2863773), wk = 0.0031348 k( 99) = ( 0.7075192 0.5000000 0.2924808), wk = 0.0031348 k( 100) = ( 0.7014157 0.5000000 0.2985843), wk = 0.0031348 k( 101) = ( 0.6953122 0.5000000 0.3046878), wk = 0.0031348 k( 102) = ( 0.6892087 0.5000000 0.3107913), wk = 0.0031348 k( 103) = ( 0.6831052 0.5000000 0.3168948), wk = 0.0031348 k( 104) = ( 0.6770017 0.5000000 0.3229983), wk = 0.0031348 k( 105) = ( 0.6708982 0.5000000 0.3291018), wk = 0.0031348 k( 106) = ( 0.6647947 0.5000000 0.3352053), wk = 0.0031348 k( 107) = ( 0.6586912 0.5000000 0.3413088), wk = 0.0031348 k( 108) = ( 0.6525876 0.5000000 0.3474124), wk = 0.0031348 k( 109) = ( 0.6464841 0.5000000 0.3535159), wk = 0.0031348 k( 110) = ( 0.6403806 0.5000000 0.3596194), wk = 0.0031348 k( 111) = ( 0.6342771 0.5000000 0.3657229), wk = 0.0031348 k( 112) = ( 0.6281736 0.5000000 0.3718264), wk = 0.0031348 k( 113) = ( 0.6220701 0.5000000 0.3779299), wk = 0.0031348 k( 114) = ( 0.6159666 0.5000000 0.3840334), wk = 0.0031348 k( 115) = ( 0.6098631 0.5000000 0.3901369), wk = 0.0031348 k( 116) = ( 0.6037596 0.5000000 0.3962404), wk = 0.0031348 k( 117) = ( 0.5976561 0.5000000 0.4023439), wk = 0.0031348 k( 118) = ( 0.5915526 0.5000000 0.4084474), wk = 0.0031348 k( 119) = ( 0.5854491 0.5000000 0.4145509), wk = 0.0031348 k( 120) = ( 0.5793456 0.5000000 0.4206544), wk = 0.0031348 k( 121) = ( 0.5732421 0.5000000 0.4267579), wk = 0.0031348 k( 122) = ( 0.5671386 0.5000000 0.4328614), wk = 0.0031348 k( 123) = ( 0.5610351 0.5000000 0.4389649), wk = 0.0031348 k( 124) = ( 0.5549316 0.5000000 0.4450685), wk = 0.0031348 k( 125) = ( 0.5488281 0.5000000 0.4511720), wk = 0.0031348 k( 126) = ( 0.5427245 0.5000000 0.4572755), wk = 0.0031348 k( 127) = ( 0.5366210 0.5000000 0.4633790), wk = 0.0031348 k( 128) = ( 0.5305175 0.5000000 0.4694825), wk = 0.0031348 k( 129) = ( 0.5244140 0.5000000 0.4755860), wk = 0.0031348 k( 130) = ( 0.5183105 0.5000000 0.4816895), wk = 0.0031348 k( 131) = ( 0.5122070 0.5000000 0.4877930), wk = 0.0031348 k( 132) = ( 0.5061035 0.5000000 0.4938965), wk = 0.0031348 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 135) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0031348 k( 136) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0031348 k( 137) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0031348 k( 138) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0031348 k( 139) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0031348 k( 140) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0031348 k( 141) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0031348 k( 142) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0031348 k( 143) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0031348 k( 144) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0031348 k( 145) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0031348 k( 146) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0031348 k( 147) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031348 k( 148) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0031348 k( 149) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0031348 k( 150) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0031348 k( 151) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0031348 k( 152) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0031348 k( 153) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0031348 k( 154) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0031348 k( 155) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0031348 k( 156) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0031348 k( 157) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0031348 k( 158) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0031348 k( 159) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0031348 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 162) = ( 0.0061493 0.0000000 -0.0061493), wk = 0.0031348 k( 163) = ( 0.0122986 0.0000000 -0.0122986), wk = 0.0031348 k( 164) = ( 0.0184479 -0.0000000 -0.0184479), wk = 0.0031348 k( 165) = ( 0.0245972 -0.0000000 -0.0245972), wk = 0.0031348 k( 166) = ( 0.0307465 -0.0000000 -0.0307465), wk = 0.0031348 k( 167) = ( 0.0368958 -0.0000000 -0.0368958), wk = 0.0031348 k( 168) = ( 0.0430451 -0.0000000 -0.0430451), wk = 0.0031348 k( 169) = ( 0.0491944 0.0000000 -0.0491944), wk = 0.0031348 k( 170) = ( 0.0553437 0.0000000 -0.0553437), wk = 0.0031348 k( 171) = ( 0.0614930 -0.0000000 -0.0614930), wk = 0.0031348 k( 172) = ( 0.0676423 -0.0000000 -0.0676423), wk = 0.0031348 k( 173) = ( 0.0737916 -0.0000000 -0.0737916), wk = 0.0031348 k( 174) = ( 0.0799408 0.0000000 -0.0799408), wk = 0.0031348 k( 175) = ( 0.0860902 0.0000000 -0.0860901), wk = 0.0031348 k( 176) = ( 0.0922395 -0.0000000 -0.0922395), wk = 0.0031348 k( 177) = ( 0.0983887 0.0000000 -0.0983887), wk = 0.0031348 k( 178) = ( 0.1045380 -0.0000000 -0.1045380), wk = 0.0031348 k( 179) = ( 0.1106873 0.0000000 -0.1106873), wk = 0.0031348 k( 180) = ( 0.1168366 -0.0000000 -0.1168366), wk = 0.0031348 k( 181) = ( 0.1229859 0.0000000 -0.1229859), wk = 0.0031348 k( 182) = ( 0.1291352 0.0000000 -0.1291352), wk = 0.0031348 k( 183) = ( 0.1352845 -0.0000000 -0.1352845), wk = 0.0031348 k( 184) = ( 0.1414338 -0.0000000 -0.1414338), wk = 0.0031348 k( 185) = ( 0.1475831 -0.0000000 -0.1475831), wk = 0.0031348 k( 186) = ( 0.1537324 -0.0000000 -0.1537324), wk = 0.0031348 k( 187) = ( 0.1598817 -0.0000000 -0.1598817), wk = 0.0031348 k( 188) = ( 0.1660310 -0.0000000 -0.1660310), wk = 0.0031348 k( 189) = ( 0.1721803 0.0000000 -0.1721803), wk = 0.0031348 k( 190) = ( 0.1783296 0.0000000 -0.1783296), wk = 0.0031348 k( 191) = ( 0.1844789 -0.0000000 -0.1844789), wk = 0.0031348 k( 192) = ( 0.1906282 0.0000000 -0.1906282), wk = 0.0031348 k( 193) = ( 0.1967775 0.0000000 -0.1967775), wk = 0.0031348 k( 194) = ( 0.2029268 0.0000000 -0.2029268), wk = 0.0031348 k( 195) = ( 0.2090761 -0.0000000 -0.2090761), wk = 0.0031348 k( 196) = ( 0.2152254 -0.0000000 -0.2152254), wk = 0.0031348 k( 197) = ( 0.2213747 -0.0000000 -0.2213747), wk = 0.0031348 k( 198) = ( 0.2275240 0.0000000 -0.2275240), wk = 0.0031348 k( 199) = ( 0.2336733 -0.0000000 -0.2336733), wk = 0.0031348 k( 200) = ( 0.2398226 0.0000000 -0.2398226), wk = 0.0031348 k( 201) = ( 0.2459718 -0.0000000 -0.2459718), wk = 0.0031348 k( 202) = ( 0.2521212 0.0000000 -0.2521212), wk = 0.0031348 k( 203) = ( 0.2582704 -0.0000000 -0.2582704), wk = 0.0031348 k( 204) = ( 0.2644197 0.0000000 -0.2644197), wk = 0.0031348 k( 205) = ( 0.2705690 -0.0000000 -0.2705690), wk = 0.0031348 k( 206) = ( 0.2767183 0.0000000 -0.2767183), wk = 0.0031348 k( 207) = ( 0.2828676 0.0000000 -0.2828676), wk = 0.0031348 k( 208) = ( 0.2890169 -0.0000000 -0.2890169), wk = 0.0031348 k( 209) = ( 0.2951662 0.0000000 -0.2951662), wk = 0.0031348 k( 210) = ( 0.3013155 0.0000000 -0.3013155), wk = 0.0031348 k( 211) = ( 0.3074648 -0.0000000 -0.3074648), wk = 0.0031348 k( 212) = ( 0.3136141 0.0000000 -0.3136141), wk = 0.0031348 k( 213) = ( 0.3197634 0.0000000 -0.3197634), wk = 0.0031348 k( 214) = ( 0.3259127 -0.0000000 -0.3259127), wk = 0.0031348 k( 215) = ( 0.3320620 -0.0000000 -0.3320620), wk = 0.0031348 k( 216) = ( 0.3382113 0.0000000 -0.3382113), wk = 0.0031348 k( 217) = ( 0.3443606 0.0000000 -0.3443606), wk = 0.0031348 k( 218) = ( 0.6556394 0.3443606 -0.0000000), wk = 0.0031348 k( 219) = ( 0.6496533 0.3503467 0.0000000), wk = 0.0031348 k( 220) = ( 0.6436671 0.3563329 0.0000000), wk = 0.0031348 k( 221) = ( 0.6376810 0.3623190 0.0000000), wk = 0.0031348 k( 222) = ( 0.6316949 0.3683051 0.0000000), wk = 0.0031348 k( 223) = ( 0.6257088 0.3742913 0.0000000), wk = 0.0031348 k( 224) = ( 0.6197226 0.3802774 0.0000000), wk = 0.0031348 k( 225) = ( 0.6137365 0.3862635 0.0000000), wk = 0.0031348 k( 226) = ( 0.6077504 0.3922496 0.0000000), wk = 0.0031348 k( 227) = ( 0.6017642 0.3982358 0.0000000), wk = 0.0031348 k( 228) = ( 0.5957781 0.4042219 0.0000000), wk = 0.0031348 k( 229) = ( 0.5897920 0.4102080 0.0000000), wk = 0.0031348 k( 230) = ( 0.5838058 0.4161942 0.0000000), wk = 0.0031348 k( 231) = ( 0.5778197 0.4221803 0.0000000), wk = 0.0031348 k( 232) = ( 0.5718336 0.4281664 0.0000000), wk = 0.0031348 k( 233) = ( 0.5658474 0.4341526 0.0000000), wk = 0.0031348 k( 234) = ( 0.5598613 0.4401387 0.0000000), wk = 0.0031348 k( 235) = ( 0.5538752 0.4461248 0.0000000), wk = 0.0031348 k( 236) = ( 0.5478890 0.4521110 0.0000000), wk = 0.0031348 k( 237) = ( 0.5419029 0.4580971 0.0000000), wk = 0.0031348 k( 238) = ( 0.5359168 0.4640832 0.0000000), wk = 0.0031348 k( 239) = ( 0.5299306 0.4700693 0.0000000), wk = 0.0031348 k( 240) = ( 0.5239445 0.4760555 0.0000000), wk = 0.0031348 k( 241) = ( 0.5179584 0.4820416 0.0000000), wk = 0.0031348 k( 242) = ( 0.5119723 0.4880277 0.0000000), wk = 0.0031348 k( 243) = ( 0.5059861 0.4940139 -0.0000000), wk = 0.0031348 k( 244) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031348 k( 245) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031348 k( 246) = ( 0.5155639 0.5155639 0.0188721), wk = 0.0031348 k( 247) = ( 0.5311279 0.5311279 0.0377442), wk = 0.0031348 k( 248) = ( 0.5466918 0.5466918 0.0566164), wk = 0.0031348 k( 249) = ( 0.5622558 0.5622558 0.0754885), wk = 0.0031348 k( 250) = ( 0.5778197 0.5778197 0.0943606), wk = 0.0031348 k( 251) = ( 0.5933836 0.5933836 0.1132327), wk = 0.0031348 k( 252) = ( 0.6089476 0.6089476 0.1321048), wk = 0.0031348 k( 253) = ( 0.6245115 0.6245115 0.1509769), wk = 0.0031348 k( 254) = ( 0.6400755 0.6400755 0.1698491), wk = 0.0031348 k( 255) = ( 0.6556394 0.6556394 0.1887212), wk = 0.0031348 k( 256) = ( 0.6556394 0.6556394 0.1887212), wk = 0.0031348 k( 257) = ( 0.6521021 0.6521021 0.1957957), wk = 0.0031348 k( 258) = ( 0.6485649 0.6485649 0.2028702), wk = 0.0031348 k( 259) = ( 0.6450276 0.6450276 0.2099447), wk = 0.0031348 k( 260) = ( 0.6414904 0.6414904 0.2170193), wk = 0.0031348 k( 261) = ( 0.6379531 0.6379531 0.2240938), wk = 0.0031348 k( 262) = ( 0.6344159 0.6344159 0.2311683), wk = 0.0031348 k( 263) = ( 0.6308786 0.6308786 0.2382428), wk = 0.0031348 k( 264) = ( 0.6273413 0.6273413 0.2453173), wk = 0.0031348 k( 265) = ( 0.6238041 0.6238041 0.2523919), wk = 0.0031348 k( 266) = ( 0.6202668 0.6202668 0.2594664), wk = 0.0031348 k( 267) = ( 0.6167295 0.6167295 0.2665409), wk = 0.0031348 k( 268) = ( 0.6131923 0.6131923 0.2736154), wk = 0.0031348 k( 269) = ( 0.6096550 0.6096550 0.2806899), wk = 0.0031348 k( 270) = ( 0.6061178 0.6061178 0.2877644), wk = 0.0031348 k( 271) = ( 0.6025805 0.6025805 0.2948390), wk = 0.0031348 k( 272) = ( 0.5990433 0.5990433 0.3019135), wk = 0.0031348 k( 273) = ( 0.5955060 0.5955060 0.3089880), wk = 0.0031348 k( 274) = ( 0.5919687 0.5919687 0.3160625), wk = 0.0031348 k( 275) = ( 0.5884315 0.5884315 0.3231370), wk = 0.0031348 k( 276) = ( 0.5848942 0.5848942 0.3302116), wk = 0.0031348 k( 277) = ( 0.5813570 0.5813570 0.3372861), wk = 0.0031348 k( 278) = ( 0.5778197 0.5778197 0.3443606), wk = 0.0031348 k( 279) = ( 0.5742824 0.5742824 0.3514351), wk = 0.0031348 k( 280) = ( 0.5707452 0.5707452 0.3585096), wk = 0.0031348 k( 281) = ( 0.5672079 0.5672079 0.3655841), wk = 0.0031348 k( 282) = ( 0.5636707 0.5636707 0.3726587), wk = 0.0031348 k( 283) = ( 0.5601334 0.5601334 0.3797332), wk = 0.0031348 k( 284) = ( 0.5565961 0.5565961 0.3868077), wk = 0.0031348 k( 285) = ( 0.5530589 0.5530589 0.3938822), wk = 0.0031348 k( 286) = ( 0.5495216 0.5495216 0.4009567), wk = 0.0031348 k( 287) = ( 0.5459844 0.5459844 0.4080313), wk = 0.0031348 k( 288) = ( 0.5424471 0.5424471 0.4151058), wk = 0.0031348 k( 289) = ( 0.5389099 0.5389099 0.4221803), wk = 0.0031348 k( 290) = ( 0.5353726 0.5353726 0.4292548), wk = 0.0031348 k( 291) = ( 0.5318353 0.5318353 0.4363293), wk = 0.0031348 k( 292) = ( 0.5282981 0.5282981 0.4434038), wk = 0.0031348 k( 293) = ( 0.5247608 0.5247608 0.4504784), wk = 0.0031348 k( 294) = ( 0.5212236 0.5212236 0.4575529), wk = 0.0031348 k( 295) = ( 0.5176863 0.5176863 0.4646274), wk = 0.0031348 k( 296) = ( 0.5141490 0.5141490 0.4717019), wk = 0.0031348 k( 297) = ( 0.5106118 0.5106118 0.4787764), wk = 0.0031348 k( 298) = ( 0.5070745 0.5070745 0.4858510), wk = 0.0031348 k( 299) = ( 0.5035373 0.5035373 0.4929255), wk = 0.0031348 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 301) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 302) = ( 0.5172933 0.0191311 0.0191311), wk = 0.0031348 k( 303) = ( 0.5345865 0.0382623 0.0382623), wk = 0.0031348 k( 304) = ( 0.5518798 0.0573934 0.0573934), wk = 0.0031348 k( 305) = ( 0.5691731 0.0765246 0.0765246), wk = 0.0031348 k( 306) = ( 0.5864663 0.0956557 0.0956557), wk = 0.0031348 k( 307) = ( 0.6037596 0.1147869 0.1147869), wk = 0.0031348 k( 308) = ( 0.6210529 0.1339180 0.1339180), wk = 0.0031348 k( 309) = ( 0.6383461 0.1530492 0.1530492), wk = 0.0031348 k( 310) = ( 0.6556394 0.1721803 0.1721803), wk = 0.0031348 k( 311) = ( 0.6729327 0.1913114 0.1913114), wk = 0.0031348 k( 312) = ( 0.6902259 0.2104426 0.2104426), wk = 0.0031348 k( 313) = ( 0.7075192 0.2295737 0.2295737), wk = 0.0031348 k( 314) = ( 0.7248125 0.2487049 0.2487049), wk = 0.0031348 k( 315) = ( 0.7421057 0.2678360 0.2678360), wk = 0.0031348 k( 316) = ( 0.7593990 0.2869672 0.2869672), wk = 0.0031348 k( 317) = ( 0.7766923 0.3060983 0.3060983), wk = 0.0031348 k( 318) = ( 0.7939855 0.3252294 0.3252295), wk = 0.0031348 k( 319) = ( 0.8112788 0.3443606 0.3443606), wk = 0.0031348 Dense grid: 77595 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 552, 34) NL pseudopotentials 0.49 Mb ( 276, 116) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2156) G-vector shells 0.01 Mb ( 1792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 552, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) The potential is recalculated from file : ./LiYS2.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 6.0 secs Computing kpt #: 4 total cpu time spent up to now is 6.8 secs Computing kpt #: 5 total cpu time spent up to now is 7.7 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.5 secs Computing kpt #: 8 total cpu time spent up to now is 10.5 secs Computing kpt #: 9 total cpu time spent up to now is 11.6 secs Computing kpt #: 10 total cpu time spent up to now is 12.5 secs Computing kpt #: 11 total cpu time spent up to now is 13.4 secs Computing kpt #: 12 total cpu time spent up to now is 14.3 secs Computing kpt #: 13 total cpu time spent up to now is 15.2 secs Computing kpt #: 14 total cpu time spent up to now is 16.1 secs Computing kpt #: 15 total cpu time spent up to now is 17.0 secs Computing kpt #: 16 total cpu time spent up to now is 17.9 secs Computing kpt #: 17 total cpu time spent up to now is 18.8 secs Computing kpt #: 18 total cpu time spent up to now is 19.7 secs Computing kpt #: 19 total cpu time spent up to now is 20.5 secs Computing kpt #: 20 total cpu time spent up to now is 21.4 secs Computing kpt #: 21 total cpu time spent up to now is 22.3 secs Computing kpt #: 22 total cpu time spent up to now is 23.2 secs Computing kpt #: 23 total cpu time spent up to now is 24.0 secs Computing kpt #: 24 total cpu time spent up to now is 24.9 secs Computing kpt #: 25 total cpu time spent up to now is 25.8 secs Computing kpt #: 26 total cpu time spent up to now is 26.7 secs Computing kpt #: 27 total cpu time spent up to now is 27.6 secs Computing kpt #: 28 total cpu time spent up to now is 28.7 secs Computing kpt #: 29 total cpu time spent up to now is 29.6 secs Computing kpt #: 30 total cpu time spent up to now is 30.7 secs Computing kpt #: 31 total cpu time spent up to now is 31.7 secs Computing kpt #: 32 total cpu time spent up to now is 32.7 secs Computing kpt #: 33 total cpu time spent up to now is 33.6 secs Computing kpt #: 34 total cpu time spent up to now is 34.6 secs Computing kpt #: 35 total cpu time spent up to now is 35.5 secs Computing kpt #: 36 total cpu time spent up to now is 36.4 secs Computing kpt #: 37 total cpu time spent up to now is 37.3 secs Computing kpt #: 38 total cpu time spent up to now is 38.2 secs Computing kpt #: 39 total cpu time spent up to now is 39.1 secs Computing kpt #: 40 total cpu time spent up to now is 40.0 secs Computing kpt #: 41 total cpu time spent up to now is 40.9 secs Computing kpt #: 42 total cpu time spent up to now is 41.8 secs Computing kpt #: 43 total cpu time spent up to now is 42.7 secs Computing kpt #: 44 total cpu time spent up to now is 43.6 secs Computing kpt #: 45 total cpu time spent up to now is 44.4 secs Computing kpt #: 46 total cpu time spent up to now is 45.3 secs Computing kpt #: 47 total cpu time spent up to now is 46.2 secs Computing kpt #: 48 total cpu time spent up to now is 47.0 secs Computing kpt #: 49 total cpu time spent up to now is 47.9 secs Computing kpt #: 50 total cpu time spent up to now is 48.8 secs Computing kpt #: 51 total cpu time spent up to now is 49.7 secs Computing kpt #: 52 total cpu time spent up to now is 50.6 secs Computing kpt #: 53 total cpu time spent up to now is 51.4 secs Computing kpt #: 54 total cpu time spent up to now is 52.3 secs Computing kpt #: 55 total cpu time spent up to now is 53.2 secs Computing kpt #: 56 total cpu time spent up to now is 54.1 secs Computing kpt #: 57 total cpu time spent up to now is 55.0 secs Computing kpt #: 58 total cpu time spent up to now is 55.9 secs Computing kpt #: 59 total cpu time spent up to now is 56.8 secs Computing kpt #: 60 total cpu time spent up to now is 57.7 secs Computing kpt #: 61 total cpu time spent up to now is 58.5 secs Computing kpt #: 62 total cpu time spent up to now is 59.4 secs Computing kpt #: 63 total cpu time spent up to now is 60.3 secs Computing kpt #: 64 total cpu time spent up to now is 61.1 secs Computing kpt #: 65 total cpu time spent up to now is 62.0 secs Computing kpt #: 66 total cpu time spent up to now is 62.8 secs Computing kpt #: 67 total cpu time spent up to now is 63.7 secs Computing kpt #: 68 total cpu time spent up to now is 64.5 secs Computing kpt #: 69 total cpu time spent up to now is 65.4 secs Computing kpt #: 70 total cpu time spent up to now is 66.2 secs Computing kpt #: 71 total cpu time spent up to now is 67.1 secs Computing kpt #: 72 total cpu time spent up to now is 67.9 secs Computing kpt #: 73 total cpu time spent up to now is 68.8 secs Computing kpt #: 74 total cpu time spent up to now is 69.6 secs Computing kpt #: 75 total cpu time spent up to now is 70.5 secs Computing kpt #: 76 total cpu time spent up to now is 71.4 secs Computing kpt #: 77 total cpu time spent up to now is 72.2 secs Computing kpt #: 78 total cpu time spent up to now is 73.1 secs Computing kpt #: 79 total cpu time spent up to now is 74.0 secs Computing kpt #: 80 total cpu time spent up to now is 74.9 secs Computing kpt #: 81 total cpu time spent up to now is 75.8 secs Computing kpt #: 82 total cpu time spent up to now is 76.7 secs Computing kpt #: 83 total cpu time spent up to now is 77.6 secs Computing kpt #: 84 total cpu time spent up to now is 78.5 secs Computing kpt #: 85 total cpu time spent up to now is 79.6 secs Computing kpt #: 86 total cpu time spent up to now is 80.5 secs Computing kpt #: 87 total cpu time spent up to now is 81.4 secs Computing kpt #: 88 total cpu time spent up to now is 82.3 secs Computing kpt #: 89 total cpu time spent up to now is 83.2 secs Computing kpt #: 90 total cpu time spent up to now is 84.1 secs Computing kpt #: 91 total cpu time spent up to now is 85.0 secs Computing kpt #: 92 total cpu time spent up to now is 85.9 secs Computing kpt #: 93 total cpu time spent up to now is 86.7 secs Computing kpt #: 94 total cpu time spent up to now is 87.6 secs Computing kpt #: 95 total cpu time spent up to now is 88.5 secs Computing kpt #: 96 total cpu time spent up to now is 89.4 secs Computing kpt #: 97 total cpu time spent up to now is 90.3 secs Computing kpt #: 98 total cpu time spent up to now is 91.2 secs Computing kpt #: 99 total cpu time spent up to now is 92.1 secs Computing kpt #: 100 total cpu time spent up to now is 93.0 secs Computing kpt #: 101 total cpu time spent up to now is 93.9 secs Computing kpt #: 102 total cpu time spent up to now is 94.8 secs Computing kpt #: 103 total cpu time spent up to now is 95.9 secs Computing kpt #: 104 total cpu time spent up to now is 97.0 secs Computing kpt #: 105 total cpu time spent up to now is 98.0 secs Computing kpt #: 106 total cpu time spent up to now is 99.1 secs Computing kpt #: 107 total cpu time spent up to now is 100.1 secs Computing kpt #: 108 total cpu time spent up to now is 101.2 secs Computing kpt #: 109 total cpu time spent up to now is 102.2 secs Computing kpt #: 110 total cpu time spent up to now is 103.3 secs Computing kpt #: 111 total cpu time spent up to now is 104.2 secs Computing kpt #: 112 total cpu time spent up to now is 105.1 secs Computing kpt #: 113 total cpu time spent up to now is 106.0 secs Computing kpt #: 114 total cpu time spent up to now is 106.8 secs Computing kpt #: 115 total cpu time spent up to now is 107.7 secs Computing kpt #: 116 total cpu time spent up to now is 108.6 secs Computing kpt #: 117 total cpu time spent up to now is 109.4 secs Computing kpt #: 118 total cpu time spent up to now is 110.3 secs Computing kpt #: 119 total cpu time spent up to now is 111.2 secs Computing kpt #: 120 total cpu time spent up to now is 112.1 secs Computing kpt #: 121 total cpu time spent up to now is 112.9 secs Computing kpt #: 122 total cpu time spent up to now is 113.8 secs Computing kpt #: 123 total cpu time spent up to now is 114.7 secs Computing kpt #: 124 total cpu time spent up to now is 115.6 secs Computing kpt #: 125 total cpu time spent up to now is 116.5 secs Computing kpt #: 126 total cpu time spent up to now is 117.3 secs Computing kpt #: 127 total cpu time spent up to now is 118.2 secs Computing kpt #: 128 total cpu time spent up to now is 119.1 secs Computing kpt #: 129 total cpu time spent up to now is 120.0 secs Computing kpt #: 130 total cpu time spent up to now is 120.9 secs Computing kpt #: 131 total cpu time spent up to now is 121.9 secs Computing kpt #: 132 total cpu time spent up to now is 122.8 secs Computing kpt #: 133 total cpu time spent up to now is 123.7 secs Computing kpt #: 134 total cpu time spent up to now is 124.6 secs Computing kpt #: 135 total cpu time spent up to now is 125.6 secs Computing kpt #: 136 total cpu time spent up to now is 126.5 secs Computing kpt #: 137 total cpu time spent up to now is 127.6 secs Computing kpt #: 138 total cpu time spent up to now is 128.5 secs Computing kpt #: 139 total cpu time spent up to now is 129.4 secs Computing kpt #: 140 total cpu time spent up to now is 130.4 secs Computing kpt #: 141 total cpu time spent up to now is 131.3 secs Computing kpt #: 142 total cpu time spent up to now is 132.4 secs Computing kpt #: 143 total cpu time spent up to now is 133.5 secs Computing kpt #: 144 total cpu time spent up to now is 134.6 secs Computing kpt #: 145 total cpu time spent up to now is 135.8 secs Computing kpt #: 146 total cpu time spent up to now is 136.8 secs Computing kpt #: 147 total cpu time spent up to now is 137.8 secs Computing kpt #: 148 total cpu time spent up to now is 138.7 secs Computing kpt #: 149 total cpu time spent up to now is 139.6 secs Computing kpt #: 150 total cpu time spent up to now is 140.5 secs Computing kpt #: 151 total cpu time spent up to now is 141.3 secs Computing kpt #: 152 total cpu time spent up to now is 142.2 secs Computing kpt #: 153 total cpu time spent up to now is 143.1 secs Computing kpt #: 154 total cpu time spent up to now is 144.0 secs Computing kpt #: 155 total cpu time spent up to now is 145.0 secs Computing kpt #: 156 total cpu time spent up to now is 145.9 secs Computing kpt #: 157 total cpu time spent up to now is 146.8 secs Computing kpt #: 158 total cpu time spent up to now is 147.6 secs Computing kpt #: 159 total cpu time spent up to now is 148.4 secs Computing kpt #: 160 total cpu time spent up to now is 149.2 secs Computing kpt #: 161 total cpu time spent up to now is 150.0 secs Computing kpt #: 162 total cpu time spent up to now is 150.9 secs Computing kpt #: 163 total cpu time spent up to now is 151.7 secs Computing kpt #: 164 total cpu time spent up to now is 152.5 secs Computing kpt #: 165 total cpu time spent up to now is 153.4 secs Computing kpt #: 166 total cpu time spent up to now is 154.2 secs Computing kpt #: 167 total cpu time spent up to now is 155.1 secs Computing kpt #: 168 total cpu time spent up to now is 156.1 secs Computing kpt #: 169 total cpu time spent up to now is 157.2 secs Computing kpt #: 170 total cpu time spent up to now is 158.2 secs Computing kpt #: 171 total cpu time spent up to now is 159.3 secs Computing kpt #: 172 total cpu time spent up to now is 160.4 secs Computing kpt #: 173 total cpu time spent up to now is 161.4 secs Computing kpt #: 174 total cpu time spent up to now is 162.5 secs Computing kpt #: 175 total cpu time spent up to now is 163.6 secs Computing kpt #: 176 total cpu time spent up to now is 164.6 secs Computing kpt #: 177 total cpu time spent up to now is 165.7 secs Computing kpt #: 178 total cpu time spent up to now is 166.6 secs Computing kpt #: 179 total cpu time spent up to now is 167.5 secs Computing kpt #: 180 total cpu time spent up to now is 168.4 secs Computing kpt #: 181 total cpu time spent up to now is 169.3 secs Computing kpt #: 182 total cpu time spent up to now is 170.2 secs Computing kpt #: 183 total cpu time spent up to now is 171.1 secs Computing kpt #: 184 total cpu time spent up to now is 171.9 secs Computing kpt #: 185 total cpu time spent up to now is 172.8 secs Computing kpt #: 186 total cpu time spent up to now is 173.7 secs Computing kpt #: 187 total cpu time spent up to now is 174.5 secs Computing kpt #: 188 total cpu time spent up to now is 175.4 secs Computing kpt #: 189 total cpu time spent up to now is 176.2 secs Computing kpt #: 190 total cpu time spent up to now is 177.1 secs Computing kpt #: 191 total cpu time spent up to now is 177.9 secs Computing kpt #: 192 total cpu time spent up to now is 178.8 secs Computing kpt #: 193 total cpu time spent up to now is 179.7 secs Computing kpt #: 194 total cpu time spent up to now is 180.5 secs Computing kpt #: 195 total cpu time spent up to now is 181.3 secs Computing kpt #: 196 total cpu time spent up to now is 182.2 secs Computing kpt #: 197 total cpu time spent up to now is 183.0 secs Computing kpt #: 198 total cpu time spent up to now is 183.9 secs Computing kpt #: 199 total cpu time spent up to now is 184.7 secs Computing kpt #: 200 total cpu time spent up to now is 185.5 secs Computing kpt #: 201 total cpu time spent up to now is 186.4 secs Computing kpt #: 202 total cpu time spent up to now is 187.2 secs Computing kpt #: 203 total cpu time spent up to now is 188.0 secs Computing kpt #: 204 total cpu time spent up to now is 188.9 secs Computing kpt #: 205 total cpu time spent up to now is 189.7 secs Computing kpt #: 206 total cpu time spent up to now is 190.5 secs Computing kpt #: 207 total cpu time spent up to now is 191.4 secs Computing kpt #: 208 total cpu time spent up to now is 192.2 secs Computing kpt #: 209 total cpu time spent up to now is 193.0 secs Computing kpt #: 210 total cpu time spent up to now is 193.9 secs Computing kpt #: 211 total cpu time spent up to now is 194.7 secs Computing kpt #: 212 total cpu time spent up to now is 195.6 secs Computing kpt #: 213 total cpu time spent up to now is 196.4 secs Computing kpt #: 214 total cpu time spent up to now is 197.3 secs Computing kpt #: 215 total cpu time spent up to now is 198.2 secs Computing kpt #: 216 total cpu time spent up to now is 199.1 secs Computing kpt #: 217 total cpu time spent up to now is 200.0 secs Computing kpt #: 218 total cpu time spent up to now is 200.9 secs Computing kpt #: 219 total cpu time spent up to now is 201.8 secs Computing kpt #: 220 total cpu time spent up to now is 202.9 secs Computing kpt #: 221 total cpu time spent up to now is 203.8 secs Computing kpt #: 222 total cpu time spent up to now is 204.6 secs Computing kpt #: 223 total cpu time spent up to now is 205.5 secs Computing kpt #: 224 total cpu time spent up to now is 206.4 secs Computing kpt #: 225 total cpu time spent up to now is 207.2 secs Computing kpt #: 226 total cpu time spent up to now is 208.1 secs Computing kpt #: 227 total cpu time spent up to now is 209.0 secs Computing kpt #: 228 total cpu time spent up to now is 209.9 secs Computing kpt #: 229 total cpu time spent up to now is 210.7 secs Computing kpt #: 230 total cpu time spent up to now is 211.6 secs Computing kpt #: 231 total cpu time spent up to now is 212.5 secs Computing kpt #: 232 total cpu time spent up to now is 213.4 secs Computing kpt #: 233 total cpu time spent up to now is 214.3 secs Computing kpt #: 234 total cpu time spent up to now is 215.2 secs Computing kpt #: 235 total cpu time spent up to now is 216.1 secs Computing kpt #: 236 total cpu time spent up to now is 217.0 secs Computing kpt #: 237 total cpu time spent up to now is 218.0 secs Computing kpt #: 238 total cpu time spent up to now is 218.9 secs Computing kpt #: 239 total cpu time spent up to now is 219.8 secs Computing kpt #: 240 total cpu time spent up to now is 220.7 secs Computing kpt #: 241 total cpu time spent up to now is 221.7 secs Computing kpt #: 242 total cpu time spent up to now is 222.6 secs Computing kpt #: 243 total cpu time spent up to now is 223.6 secs Computing kpt #: 244 total cpu time spent up to now is 224.5 secs Computing kpt #: 245 total cpu time spent up to now is 225.4 secs Computing kpt #: 246 total cpu time spent up to now is 226.3 secs Computing kpt #: 247 total cpu time spent up to now is 227.2 secs Computing kpt #: 248 total cpu time spent up to now is 228.2 secs Computing kpt #: 249 total cpu time spent up to now is 229.1 secs Computing kpt #: 250 total cpu time spent up to now is 230.1 secs Computing kpt #: 251 total cpu time spent up to now is 231.2 secs Computing kpt #: 252 total cpu time spent up to now is 232.3 secs Computing kpt #: 253 total cpu time spent up to now is 233.7 secs Computing kpt #: 254 total cpu time spent up to now is 234.6 secs Computing kpt #: 255 total cpu time spent up to now is 235.6 secs Computing kpt #: 256 total cpu time spent up to now is 236.6 secs Computing kpt #: 257 total cpu time spent up to now is 237.5 secs Computing kpt #: 258 total cpu time spent up to now is 238.6 secs Computing kpt #: 259 total cpu time spent up to now is 239.7 secs Computing kpt #: 260 total cpu time spent up to now is 240.8 secs Computing kpt #: 261 total cpu time spent up to now is 241.9 secs Computing kpt #: 262 total cpu time spent up to now is 242.9 secs Computing kpt #: 263 total cpu time spent up to now is 243.9 secs Computing kpt #: 264 total cpu time spent up to now is 244.9 secs Computing kpt #: 265 total cpu time spent up to now is 245.9 secs Computing kpt #: 266 total cpu time spent up to now is 246.8 secs Computing kpt #: 267 total cpu time spent up to now is 247.7 secs Computing kpt #: 268 total cpu time spent up to now is 248.5 secs Computing kpt #: 269 total cpu time spent up to now is 249.4 secs Computing kpt #: 270 total cpu time spent up to now is 250.3 secs Computing kpt #: 271 total cpu time spent up to now is 251.2 secs Computing kpt #: 272 total cpu time spent up to now is 252.1 secs Computing kpt #: 273 total cpu time spent up to now is 253.0 secs Computing kpt #: 274 total cpu time spent up to now is 253.8 secs Computing kpt #: 275 total cpu time spent up to now is 254.7 secs Computing kpt #: 276 total cpu time spent up to now is 255.5 secs Computing kpt #: 277 total cpu time spent up to now is 256.4 secs Computing kpt #: 278 total cpu time spent up to now is 257.2 secs Computing kpt #: 279 total cpu time spent up to now is 258.0 secs Computing kpt #: 280 total cpu time spent up to now is 258.9 secs Computing kpt #: 281 total cpu time spent up to now is 259.7 secs Computing kpt #: 282 total cpu time spent up to now is 260.6 secs Computing kpt #: 283 total cpu time spent up to now is 261.4 secs Computing kpt #: 284 total cpu time spent up to now is 262.3 secs Computing kpt #: 285 total cpu time spent up to now is 263.1 secs Computing kpt #: 286 total cpu time spent up to now is 264.0 secs Computing kpt #: 287 total cpu time spent up to now is 264.8 secs Computing kpt #: 288 total cpu time spent up to now is 265.7 secs Computing kpt #: 289 total cpu time spent up to now is 266.6 secs Computing kpt #: 290 total cpu time spent up to now is 267.5 secs Computing kpt #: 291 total cpu time spent up to now is 268.3 secs Computing kpt #: 292 total cpu time spent up to now is 269.2 secs Computing kpt #: 293 total cpu time spent up to now is 270.1 secs Computing kpt #: 294 total cpu time spent up to now is 271.0 secs Computing kpt #: 295 total cpu time spent up to now is 271.8 secs Computing kpt #: 296 total cpu time spent up to now is 272.7 secs Computing kpt #: 297 total cpu time spent up to now is 273.7 secs Computing kpt #: 298 total cpu time spent up to now is 274.6 secs Computing kpt #: 299 total cpu time spent up to now is 275.5 secs Computing kpt #: 300 total cpu time spent up to now is 276.4 secs Computing kpt #: 301 total cpu time spent up to now is 277.3 secs Computing kpt #: 302 total cpu time spent up to now is 278.2 secs Computing kpt #: 303 total cpu time spent up to now is 279.1 secs Computing kpt #: 304 total cpu time spent up to now is 279.9 secs Computing kpt #: 305 total cpu time spent up to now is 280.8 secs Computing kpt #: 306 total cpu time spent up to now is 281.7 secs Computing kpt #: 307 total cpu time spent up to now is 282.7 secs Computing kpt #: 308 total cpu time spent up to now is 283.6 secs Computing kpt #: 309 total cpu time spent up to now is 284.5 secs Computing kpt #: 310 total cpu time spent up to now is 285.4 secs Computing kpt #: 311 total cpu time spent up to now is 286.4 secs Computing kpt #: 312 total cpu time spent up to now is 287.3 secs Computing kpt #: 313 total cpu time spent up to now is 288.3 secs Computing kpt #: 314 total cpu time spent up to now is 289.3 secs Computing kpt #: 315 total cpu time spent up to now is 290.4 secs Computing kpt #: 316 total cpu time spent up to now is 291.5 secs Computing kpt #: 317 total cpu time spent up to now is 292.6 secs Computing kpt #: 318 total cpu time spent up to now is 293.7 secs Computing kpt #: 319 total cpu time spent up to now is 294.7 secs ethr = 3.85E-08, avg # of iterations = 17.7 total cpu time spent up to now is 294.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9661 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1266 -15.1266 -15.0202 -15.0202 -5.6828 -5.6828 -4.6298 -4.6298 2.4798 2.4798 4.5933 4.5933 4.6285 4.6285 5.9642 5.9642 6.0447 6.0447 6.2043 6.2043 9.4053 9.4053 9.4179 9.4179 9.6633 9.6633 10.6073 10.6073 k = 0.0104-0.0152-0.0093 ( 9665 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1266 -15.1266 -15.0204 -15.0204 -5.6820 -5.6820 -4.6299 -4.6299 2.4811 2.4811 4.5922 4.5922 4.6274 4.6274 5.9611 5.9611 6.0415 6.0415 6.2034 6.2034 9.4059 9.4059 9.4189 9.4189 9.6639 9.6639 10.6123 10.6123 k = 0.0208-0.0304-0.0187 ( 9668 PWs) bands (ev): -38.7206 -38.7206 -35.5802 -35.5802 -16.5206 -16.5206 -15.1267 -15.1267 -15.0209 -15.0209 -5.6795 -5.6795 -4.6303 -4.6303 2.4851 2.4851 4.5884 4.5884 4.6246 4.6246 5.9514 5.9514 6.0322 6.0322 6.2009 6.2009 9.4055 9.4055 9.4239 9.4239 9.6659 9.6659 10.6273 10.6273 k = 0.0312-0.0456-0.0280 ( 9661 PWs) bands (ev): -38.7206 -38.7206 -35.5801 -35.5801 -16.5209 -16.5209 -15.1268 -15.1268 -15.0218 -15.0218 -5.6754 -5.6754 -4.6310 -4.6310 2.4917 2.4917 4.5810 4.5810 4.6212 4.6212 5.9338 5.9338 6.0184 6.0184 6.1966 6.1966 9.4020 9.4020 9.4348 9.4348 9.6692 9.6692 10.6522 10.6522 k = 0.0417-0.0608-0.0373 ( 9659 PWs) bands (ev): -38.7206 -38.7206 -35.5800 -35.5800 -16.5214 -16.5214 -15.1270 -15.1270 -15.0231 -15.0231 -5.6697 -5.6697 -4.6319 -4.6319 2.5009 2.5009 4.5689 4.5689 4.6183 4.6183 5.9068 5.9068 6.0020 6.0020 6.1904 6.1904 9.3956 9.3956 9.4511 9.4511 9.6743 9.6743 10.6866 10.6866 k = 0.0521-0.0759-0.0467 ( 9669 PWs) bands (ev): -38.7206 -38.7206 -35.5799 -35.5799 -16.5220 -16.5220 -15.1271 -15.1271 -15.0247 -15.0247 -5.6624 -5.6624 -4.6330 -4.6330 2.5127 2.5127 4.5522 4.5522 4.6164 4.6164 5.8697 5.8697 5.9844 5.9844 6.1823 6.1823 9.3867 9.3867 9.4722 9.4722 9.6812 9.6812 10.7301 10.7301 k = 0.0625-0.0911-0.0560 ( 9674 PWs) bands (ev): -38.7205 -38.7205 -35.5797 -35.5797 -16.5227 -16.5227 -15.1274 -15.1274 -15.0266 -15.0266 -5.6535 -5.6535 -4.6344 -4.6344 2.5271 2.5271 4.5313 4.5313 4.6151 4.6151 5.8227 5.8227 5.9660 5.9660 6.1718 6.1718 9.3754 9.3754 9.4977 9.4977 9.6903 9.6903 10.7815 10.7815 k = 0.0729-0.1063-0.0653 ( 9670 PWs) bands (ev): -38.7205 -38.7205 -35.5794 -35.5794 -16.5235 -16.5235 -15.1277 -15.1277 -15.0288 -15.0288 -5.6430 -5.6430 -4.6360 -4.6360 2.5439 2.5439 4.5069 4.5069 4.6141 4.6141 5.7668 5.7668 5.9468 5.9468 6.1589 6.1589 9.3616 9.3616 9.5272 9.5272 9.7017 9.7017 10.8148 10.8148 k = 0.0833-0.1215-0.0747 ( 9667 PWs) bands (ev): -38.7205 -38.7205 -35.5792 -35.5792 -16.5245 -16.5245 -15.1280 -15.1280 -15.0313 -15.0313 -5.6311 -5.6311 -4.6378 -4.6378 2.5632 2.5632 4.4795 4.4795 4.6133 4.6133 5.7030 5.7030 5.9266 5.9266 6.1432 6.1432 9.3455 9.3455 9.5605 9.5605 9.7154 9.7154 10.8089 10.8089 k = 0.0938-0.1367-0.0840 ( 9676 PWs) bands (ev): -38.7205 -38.7205 -35.5789 -35.5789 -16.5256 -16.5256 -15.1285 -15.1285 -15.0341 -15.0341 -5.6177 -5.6177 -4.6397 -4.6397 2.5847 2.5847 4.4498 4.4498 4.6125 4.6125 5.6323 5.6323 5.9054 5.9054 6.1244 6.1244 9.3274 9.3274 9.5971 9.5971 9.7316 9.7316 10.8052 10.8052 k = 0.1042-0.1519-0.0933 ( 9682 PWs) bands (ev): -38.7205 -38.7205 -35.5786 -35.5786 -16.5268 -16.5268 -15.1290 -15.1290 -15.0371 -15.0371 -5.6028 -5.6028 -4.6419 -4.6419 2.6086 2.6086 4.4181 4.4181 4.6114 4.6114 5.5557 5.5557 5.8834 5.8834 6.1026 6.1026 9.3073 9.3073 9.6368 9.6368 9.7504 9.7504 10.8061 10.8061 k = 0.1146-0.1671-0.1027 ( 9686 PWs) bands (ev): -38.7205 -38.7205 -35.5783 -35.5783 -16.5281 -16.5281 -15.1296 -15.1296 -15.0403 -15.0403 -5.5867 -5.5867 -4.6442 -4.6442 2.6346 2.6346 4.3850 4.3850 4.6101 4.6101 5.4739 5.4739 5.8606 5.8606 6.0774 6.0774 9.2855 9.2855 9.6790 9.6790 9.7720 9.7720 10.8120 10.8120 k = 0.1250-0.1823-0.1120 ( 9693 PWs) bands (ev): -38.7205 -38.7205 -35.5779 -35.5779 -16.5296 -16.5296 -15.1303 -15.1303 -15.0437 -15.0437 -5.5693 -5.5693 -4.6466 -4.6466 2.6627 2.6627 4.3510 4.3510 4.6084 4.6084 5.3878 5.3878 5.8372 5.8372 6.0489 6.0489 9.2622 9.2622 9.7232 9.7232 9.7967 9.7967 10.8231 10.8231 k = 0.1354-0.1975-0.1213 ( 9689 PWs) bands (ev): -38.7205 -38.7205 -35.5775 -35.5775 -16.5311 -16.5311 -15.1311 -15.1311 -15.0472 -15.0472 -5.5506 -5.5506 -4.6491 -4.6491 2.6927 2.6927 4.3163 4.3163 4.6062 4.6062 5.2979 5.2979 5.8135 5.8135 6.0171 6.0171 9.2375 9.2375 9.7683 9.7683 9.8252 9.8252 10.8391 10.8391 k = 0.1458-0.2127-0.1306 ( 9685 PWs) bands (ev): -38.7204 -38.7204 -35.5771 -35.5771 -16.5327 -16.5327 -15.1321 -15.1321 -15.0508 -15.0508 -5.5309 -5.5309 -4.6516 -4.6516 2.7244 2.7244 4.2814 4.2814 4.6034 4.6034 5.2050 5.2050 5.7897 5.7897 5.9821 5.9821 9.2117 9.2117 9.8130 9.8130 9.8588 9.8588 10.8599 10.8599 k = 0.1562-0.2278-0.1400 ( 9681 PWs) bands (ev): -38.7204 -38.7204 -35.5767 -35.5767 -16.5345 -16.5345 -15.1332 -15.1332 -15.0544 -15.0544 -5.5101 -5.5101 -4.6542 -4.6542 2.7578 2.7578 4.2466 4.2466 4.5999 4.5999 5.1097 5.1097 5.7659 5.7659 5.9441 5.9441 9.1850 9.1850 9.8553 9.8553 9.8991 9.8991 10.8853 10.8853 k = 0.1667-0.2430-0.1493 ( 9683 PWs) bands (ev): -38.7204 -38.7204 -35.5762 -35.5762 -16.5363 -16.5363 -15.1345 -15.1345 -15.0581 -15.0581 -5.4883 -5.4883 -4.6568 -4.6568 2.7927 2.7927 4.2123 4.2123 4.5957 4.5957 5.0124 5.0124 5.7423 5.7423 5.9034 5.9034 9.1576 9.1576 9.8954 9.8954 9.9458 9.9458 10.9149 10.9149 k = 0.1771-0.2582-0.1586 ( 9683 PWs) bands (ev): -38.7204 -38.7204 -35.5757 -35.5757 -16.5382 -16.5382 -15.1360 -15.1360 -15.0617 -15.0617 -5.4657 -5.4657 -4.6593 -4.6593 2.8287 2.8287 4.1788 4.1788 4.5907 4.5907 4.9137 4.9137 5.7191 5.7191 5.8603 5.8603 9.1296 9.1296 9.9352 9.9352 9.9967 9.9967 10.9482 10.9482 k = 0.1875-0.2734-0.1680 ( 9688 PWs) bands (ev): -38.7204 -38.7204 -35.5753 -35.5753 -16.5402 -16.5402 -15.1377 -15.1377 -15.0652 -15.0652 -5.4424 -5.4424 -4.6617 -4.6617 2.8659 2.8659 4.1463 4.1463 4.5847 4.5847 4.8141 4.8141 5.6960 5.6960 5.8154 5.8154 9.1011 9.1011 9.9763 9.9763 10.0501 10.0501 10.9849 10.9849 k = 0.1979-0.2886-0.1773 ( 9686 PWs) bands (ev): -38.7203 -38.7203 -35.5748 -35.5748 -16.5423 -16.5423 -15.1397 -15.1397 -15.0686 -15.0686 -5.4185 -5.4185 -4.6639 -4.6639 2.9038 2.9038 4.1152 4.1152 4.5777 4.5777 4.7142 4.7142 5.6728 5.6728 5.7697 5.7697 9.0725 9.0725 10.0195 10.0195 10.1049 10.1049 11.0245 11.0245 k = 0.2083-0.3038-0.1866 ( 9683 PWs) bands (ev): -38.7203 -38.7203 -35.5743 -35.5743 -16.5444 -16.5444 -15.1420 -15.1420 -15.0718 -15.0718 -5.3941 -5.3941 -4.6659 -4.6659 2.9422 2.9422 4.0855 4.0855 4.5688 4.5688 4.6152 4.6152 5.6482 5.6482 5.7248 5.7248 9.0437 9.0437 10.0651 10.0651 10.1607 10.1607 11.0664 11.0664 k = 0.2188-0.3190-0.1960 ( 9681 PWs) bands (ev): -38.7203 -38.7203 -35.5737 -35.5737 -16.5466 -16.5466 -15.1445 -15.1445 -15.0747 -15.0747 -5.3693 -5.3693 -4.6676 -4.6676 2.9808 2.9808 4.0575 4.0575 4.5120 4.5120 4.5637 4.5637 5.6191 5.6191 5.6842 5.6842 9.0151 9.0151 10.1132 10.1132 10.2169 10.2169 11.1103 11.1103 k = 0.2292-0.3342-0.2053 ( 9680 PWs) bands (ev): -38.7203 -38.7203 -35.5732 -35.5732 -16.5488 -16.5488 -15.1473 -15.1473 -15.0775 -15.0775 -5.3444 -5.3444 -4.6690 -4.6690 3.0194 3.0194 4.0311 4.0311 4.4143 4.4143 4.5532 4.5532 5.5817 5.5817 5.6524 5.6524 8.9867 8.9867 10.1639 10.1639 10.2735 10.2735 11.1556 11.1556 k = 0.2396-0.3494-0.2146 ( 9678 PWs) bands (ev): -38.7203 -38.7203 -35.5727 -35.5727 -16.5511 -16.5511 -15.1504 -15.1504 -15.0799 -15.0799 -5.3194 -5.3194 -4.6700 -4.6700 3.0576 3.0576 4.0064 4.0064 4.3173 4.3173 4.5426 4.5426 5.5366 5.5366 5.6291 5.6291 8.9587 8.9587 10.2171 10.2171 10.3302 10.3302 11.2019 11.2019 k = 0.2500-0.3646-0.2240 ( 9690 PWs) bands (ev): -38.7202 -38.7202 -35.5721 -35.5721 -16.5534 -16.5534 -15.1537 -15.1537 -15.0821 -15.0821 -5.2945 -5.2945 -4.6705 -4.6705 3.0950 3.0950 3.9826 3.9826 4.2229 4.2229 4.5313 4.5313 5.4876 5.4876 5.6111 5.6111 8.9311 8.9311 10.2727 10.2727 10.3868 10.3868 11.2488 11.2488 k = 0.2604-0.3797-0.2333 ( 9695 PWs) bands (ev): -38.7202 -38.7202 -35.5716 -35.5716 -16.5557 -16.5557 -15.1573 -15.1573 -15.0840 -15.0840 -5.2699 -5.2699 -4.6704 -4.6704 3.1313 3.1313 3.9580 3.9580 4.1334 4.1334 4.5194 4.5194 5.4372 5.4372 5.5962 5.5962 8.9042 8.9042 10.3306 10.3306 10.4431 10.4431 11.2958 11.2958 k = 0.2708-0.3949-0.2426 ( 9695 PWs) bands (ev): -38.7202 -38.7202 -35.5711 -35.5711 -16.5580 -16.5580 -15.1610 -15.1610 -15.0857 -15.0857 -5.2458 -5.2458 -4.6697 -4.6697 3.1663 3.1663 3.9271 3.9271 4.0546 4.0546 4.5068 4.5068 5.3867 5.3867 5.5835 5.5835 8.8780 8.8780 10.3906 10.3906 10.4992 10.4992 11.3423 11.3423 k = 0.2812-0.4101-0.2520 ( 9688 PWs) bands (ev): -38.7202 -38.7202 -35.5706 -35.5706 -16.5603 -16.5603 -15.1649 -15.1649 -15.0871 -15.0871 -5.2224 -5.2224 -4.6682 -4.6682 3.1995 3.1995 3.8776 3.8776 3.9991 3.9991 4.4937 4.4937 5.3371 5.3371 5.5725 5.5725 8.8525 8.8525 10.4526 10.4526 10.5547 10.5547 11.3650 11.3650 k = 0.2917-0.4253-0.2613 ( 9684 PWs) bands (ev): -38.7201 -38.7201 -35.5700 -35.5700 -16.5626 -16.5626 -15.1689 -15.1689 -15.0883 -15.0883 -5.1998 -5.1998 -4.6660 -4.6660 3.2307 3.2307 3.8069 3.8069 3.9696 3.9696 4.4802 4.4802 5.2889 5.2889 5.5631 5.5631 8.8280 8.8280 10.5163 10.5163 10.6097 10.6097 11.3758 11.3758 k = 0.3021-0.4405-0.2706 ( 9683 PWs) bands (ev): -38.7201 -38.7201 -35.5695 -35.5695 -16.5649 -16.5649 -15.1730 -15.1730 -15.0893 -15.0893 -5.1782 -5.1782 -4.6629 -4.6629 3.2598 3.2598 3.7274 3.7274 3.9538 3.9538 4.4664 4.4664 5.2428 5.2428 5.5549 5.5549 8.8043 8.8043 10.5815 10.5815 10.6640 10.6640 11.3869 11.3869 k = 0.3125-0.4557-0.2800 ( 9689 PWs) bands (ev): -38.7201 -38.7201 -35.5690 -35.5690 -16.5672 -16.5672 -15.1771 -15.1771 -15.0901 -15.0901 -5.1577 -5.1577 -4.6588 -4.6588 3.2866 3.2866 3.6464 3.6464 3.9442 3.9442 4.4525 4.4525 5.1992 5.1992 5.5480 5.5480 8.7817 8.7817 10.6477 10.6477 10.7176 10.7176 11.3983 11.3983 k = 0.3229-0.4709-0.2893 ( 9687 PWs) bands (ev): -38.7201 -38.7201 -35.5685 -35.5685 -16.5694 -16.5694 -15.1811 -15.1811 -15.0908 -15.0908 -5.1386 -5.1386 -4.6538 -4.6538 3.3111 3.3111 3.5668 3.5668 3.9379 3.9379 4.4384 4.4384 5.1588 5.1588 5.5421 5.5421 8.7601 8.7601 10.7143 10.7143 10.7706 10.7706 11.4098 11.4098 k = 0.3333-0.4861-0.2986 ( 9689 PWs) bands (ev): -38.7201 -38.7201 -35.5681 -35.5681 -16.5715 -16.5715 -15.1851 -15.1851 -15.0914 -15.0914 -5.1209 -5.1209 -4.6479 -4.6479 3.3333 3.3333 3.4897 3.4897 3.9333 3.9333 4.4245 4.4245 5.1219 5.1219 5.5371 5.5371 8.7396 8.7396 10.7803 10.7803 10.8235 10.8235 11.4215 11.4215 k = 0.3438-0.5013-0.3080 ( 9684 PWs) bands (ev): -38.7200 -38.7200 -35.5676 -35.5676 -16.5736 -16.5736 -15.1891 -15.1891 -15.0919 -15.0919 -5.1048 -5.1048 -4.6411 -4.6411 3.3523 3.3523 3.4171 3.4171 3.9294 3.9294 4.4108 4.4108 5.0889 5.0889 5.5329 5.5329 8.7202 8.7202 10.8433 10.8433 10.8781 10.8781 11.4333 11.4333 k = 0.3542-0.5164-0.3173 ( 9690 PWs) bands (ev): -38.7200 -38.7200 -35.5672 -35.5672 -16.5756 -16.5756 -15.1929 -15.1929 -15.0923 -15.0923 -5.0901 -5.0901 -4.6335 -4.6335 3.3376 3.3376 3.3799 3.3799 3.9253 3.9253 4.3974 4.3974 5.0602 5.0602 5.5295 5.5295 8.7020 8.7020 10.8997 10.8997 10.9373 10.9373 11.4452 11.4452 k = 0.3646-0.5316-0.3266 ( 9687 PWs) bands (ev): -38.7200 -38.7200 -35.5668 -35.5668 -16.5775 -16.5775 -15.1965 -15.1965 -15.0925 -15.0925 -5.0771 -5.0771 -4.6251 -4.6251 3.2737 3.2737 3.3945 3.3945 3.9201 3.9201 4.3845 4.3845 5.0360 5.0360 5.5267 5.5267 8.6850 8.6850 10.9490 10.9490 11.0006 11.0006 11.4572 11.4572 k = 0.3750-0.5468-0.3360 ( 9685 PWs) bands (ev): -38.7200 -38.7200 -35.5664 -35.5664 -16.5793 -16.5793 -15.2000 -15.2000 -15.0928 -15.0928 -5.0656 -5.0656 -4.6162 -4.6162 3.2109 3.2109 3.4110 3.4110 3.9133 3.9133 4.3721 4.3721 5.0163 5.0163 5.5244 5.5244 8.6691 8.6691 10.9934 10.9934 11.0647 11.0647 11.4692 11.4692 k = 0.3854-0.5620-0.3453 ( 9681 PWs) bands (ev): -38.7200 -38.7200 -35.5660 -35.5660 -16.5811 -16.5811 -15.2032 -15.2032 -15.0930 -15.0930 -5.0556 -5.0556 -4.6069 -4.6069 3.1519 3.1519 3.4274 3.4274 3.9045 3.9045 4.3603 4.3603 5.0010 5.0010 5.5226 5.5226 8.6545 8.6545 11.0342 11.0342 11.1275 11.1275 11.4813 11.4813 k = 0.3958-0.5772-0.3546 ( 9689 PWs) bands (ev): -38.7200 -38.7200 -35.5657 -35.5657 -16.5827 -16.5827 -15.2063 -15.2063 -15.0931 -15.0931 -5.0469 -5.0469 -4.5974 -4.5974 3.0972 3.0972 3.4436 3.4436 3.8935 3.8935 4.3493 4.3493 4.9899 4.9899 5.5211 5.5211 8.6412 8.6412 11.0716 11.0716 11.1875 11.1875 11.4934 11.4934 k = 0.4062-0.5924-0.3639 ( 9685 PWs) bands (ev): -38.7200 -38.7200 -35.5654 -35.5654 -16.5841 -16.5841 -15.2091 -15.2091 -15.0932 -15.0932 -5.0395 -5.0395 -4.5880 -4.5880 3.0471 3.0471 3.4599 3.4599 3.8802 3.8802 4.3391 4.3391 4.9824 4.9824 5.5200 5.5200 8.6290 8.6290 11.1055 11.1055 11.2435 11.2435 11.5055 11.5055 k = 0.4167-0.6076-0.3733 ( 9688 PWs) bands (ev): -38.7199 -38.7199 -35.5651 -35.5651 -16.5855 -16.5855 -15.2116 -15.2116 -15.0933 -15.0933 -5.0333 -5.0333 -4.5789 -4.5789 3.0017 3.0017 3.4762 3.4762 3.8648 3.8648 4.3297 4.3297 4.9782 4.9782 5.5192 5.5192 8.6182 8.6182 11.1358 11.1358 11.2945 11.2945 11.5175 11.5175 k = 0.4271-0.6228-0.3826 ( 9692 PWs) bands (ev): -38.7199 -38.7199 -35.5648 -35.5648 -16.5867 -16.5867 -15.2139 -15.2139 -15.0933 -15.0933 -5.0281 -5.0281 -4.5703 -4.5703 2.9613 2.9613 3.4927 3.4927 3.8478 3.8478 4.3214 4.3214 4.9765 4.9765 5.5186 5.5186 8.6086 8.6086 11.1623 11.1623 11.3394 11.3394 11.5293 11.5293 k = 0.4375-0.6380-0.3919 ( 9688 PWs) bands (ev): -38.7199 -38.7199 -35.5646 -35.5646 -16.5877 -16.5877 -15.2159 -15.2159 -15.0933 -15.0933 -5.0239 -5.0239 -4.5623 -4.5623 2.9259 2.9259 3.5094 3.5094 3.8295 3.8295 4.3140 4.3140 4.9766 4.9766 5.5181 5.5181 8.6002 8.6002 11.1851 11.1851 11.3777 11.3777 11.5406 11.5406 k = 0.4479-0.6532-0.4013 ( 9691 PWs) bands (ev): -38.7199 -38.7199 -35.5644 -35.5644 -16.5886 -16.5886 -15.2176 -15.2176 -15.0934 -15.0934 -5.0205 -5.0205 -4.5553 -4.5553 2.8958 2.8958 3.5260 3.5260 3.8106 3.8106 4.3077 4.3077 4.9780 4.9780 5.5178 5.5178 8.5932 8.5932 11.2042 11.2042 11.4093 11.4093 11.5511 11.5511 k = 0.4583-0.6683-0.4106 ( 9703 PWs) bands (ev): -38.7199 -38.7199 -35.5643 -35.5643 -16.5894 -16.5894 -15.2190 -15.2190 -15.0934 -15.0934 -5.0178 -5.0178 -4.5493 -4.5493 2.8710 2.8710 3.5422 3.5422 3.7919 3.7919 4.3024 4.3024 4.9801 4.9801 5.5176 5.5176 8.5874 8.5874 11.2195 11.2195 11.4341 11.4341 11.5605 11.5605 k = 0.4688-0.6835-0.4199 ( 9705 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5900 -16.5900 -15.2201 -15.2201 -15.0934 -15.0934 -5.0159 -5.0159 -4.5445 -4.5445 2.8516 2.8516 3.5573 3.5573 3.7744 3.7744 4.2983 4.2983 4.9822 4.9822 5.5174 5.5174 8.5829 8.5829 11.2313 11.2313 11.4527 11.4527 11.5683 11.5683 k = 0.4792-0.6987-0.4293 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5904 -16.5904 -15.2209 -15.2209 -15.0934 -15.0934 -5.0145 -5.0145 -4.5410 -4.5410 2.8377 2.8377 3.5702 3.5702 3.7597 3.7597 4.2954 4.2954 4.9840 4.9840 5.5174 5.5174 8.5797 8.5797 11.2396 11.2396 11.4654 11.4654 11.5741 11.5741 k = 0.4896-0.7139-0.4386 ( 9714 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5906 -16.5906 -15.2214 -15.2214 -15.0934 -15.0934 -5.0137 -5.0137 -4.5388 -4.5388 2.8294 2.8294 3.5791 3.5791 3.7495 3.7495 4.2936 4.2936 4.9853 4.9853 5.5173 5.5173 8.5778 8.5778 11.2445 11.2445 11.4729 11.4729 11.5778 11.5778 k = 0.5000-0.7291-0.4479 ( 9714 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2216 -15.2216 -15.0934 -15.0934 -5.0134 -5.0134 -4.5381 -4.5381 2.8266 2.8266 3.5824 3.5824 3.7459 3.7459 4.2930 4.2930 4.9857 4.9857 5.5173 5.5173 8.5771 8.5771 11.2462 11.2462 11.4753 11.4753 11.5791 11.5791 k = 0.5000-0.7291-0.4479 ( 9714 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2216 -15.2216 -15.0934 -15.0934 -5.0134 -5.0134 -4.5381 -4.5381 2.8266 2.8266 3.5824 3.5824 3.7459 3.7459 4.2930 4.2930 4.9857 4.9857 5.5173 5.5173 8.5771 8.5771 11.2462 11.2462 11.4753 11.4753 11.5791 11.5791 k = 0.5000-0.7183-0.4655 ( 9716 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0935 -15.0935 -5.0128 -5.0128 -4.5384 -4.5384 2.8277 2.8277 3.5813 3.5813 3.7468 3.7468 4.2933 4.2933 4.9851 4.9851 5.5124 5.5124 8.5816 8.5816 11.2443 11.2443 11.4725 11.4725 11.5746 11.5746 k = 0.5000-0.7076-0.4830 ( 9716 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2214 -15.2214 -15.0939 -15.0939 -5.0112 -5.0112 -4.5393 -4.5393 2.8310 2.8310 3.5780 3.5780 3.7498 3.7498 4.2940 4.2940 4.9835 4.9835 5.4980 5.4980 8.5950 8.5950 11.2388 11.2388 11.4641 11.4641 11.5615 11.5615 k = 0.5000-0.6968-0.5005 ( 9700 PWs) bands (ev): -38.7199 -38.7199 -35.5639 -35.5639 -16.5908 -16.5908 -15.2211 -15.2211 -15.0946 -15.0946 -5.0084 -5.0084 -4.5407 -4.5407 2.8366 2.8366 3.5727 3.5727 3.7547 3.7547 4.2951 4.2951 4.9809 4.9809 5.4744 5.4744 8.6169 8.6169 11.2303 11.2303 11.4502 11.4502 11.5403 11.5403 k = 0.5000-0.6860-0.5180 ( 9696 PWs) bands (ev): -38.7199 -38.7199 -35.5639 -35.5639 -16.5909 -16.5909 -15.2207 -15.2207 -15.0955 -15.0955 -5.0045 -5.0045 -4.5428 -4.5428 2.8444 2.8444 3.5654 3.5654 3.7614 3.7614 4.2964 4.2964 4.9775 4.9775 5.4423 5.4423 8.6469 8.6469 11.2199 11.2199 11.4308 11.4308 11.5119 11.5119 k = 0.5000-0.6753-0.5355 ( 9684 PWs) bands (ev): -38.7199 -38.7199 -35.5638 -35.5638 -16.5910 -16.5910 -15.2203 -15.2203 -15.0967 -15.0967 -4.9996 -4.9996 -4.5454 -4.5454 2.8543 2.8543 3.5565 3.5565 3.7699 3.7699 4.2975 4.2975 4.9734 4.9734 5.4024 5.4024 8.6844 8.6844 11.2082 11.2082 11.4060 11.4060 11.4775 11.4775 k = 0.5000-0.6645-0.5531 ( 9686 PWs) bands (ev): -38.7199 -38.7199 -35.5638 -35.5638 -16.5912 -16.5912 -15.2197 -15.2197 -15.0981 -15.0981 -4.9936 -4.9936 -4.5485 -4.5485 2.8663 2.8663 3.5460 3.5460 3.7799 3.7799 4.2980 4.2980 4.9690 4.9690 5.3556 5.3556 8.7287 8.7287 11.1961 11.1961 11.3759 11.3759 11.4381 11.4381 k = 0.5000-0.6538-0.5706 ( 9688 PWs) bands (ev): -38.7199 -38.7199 -35.5637 -35.5637 -16.5913 -16.5913 -15.2191 -15.2191 -15.0997 -15.0997 -4.9866 -4.9866 -4.5523 -4.5523 2.8804 2.8804 3.5344 3.5344 3.7915 3.7915 4.2976 4.2976 4.9644 4.9644 5.3030 5.3030 8.7790 8.7790 11.1837 11.1837 11.3410 11.3410 11.3952 11.3952 k = 0.5000-0.6430-0.5881 ( 9690 PWs) bands (ev): -38.7199 -38.7199 -35.5636 -35.5636 -16.5915 -16.5915 -15.2184 -15.2184 -15.1015 -15.1015 -4.9786 -4.9786 -4.5566 -4.5566 2.8965 2.8965 3.5218 3.5218 3.8042 3.8042 4.2960 4.2960 4.9602 4.9602 5.2458 5.2458 8.8348 8.8348 11.1701 11.1701 11.3020 11.3020 11.3504 11.3504 k = 0.5000-0.6322-0.6056 ( 9686 PWs) bands (ev): -38.7199 -38.7199 -35.5635 -35.5635 -16.5917 -16.5917 -15.2176 -15.2176 -15.1035 -15.1035 -4.9697 -4.9697 -4.5614 -4.5614 2.9146 2.9146 3.5084 3.5084 3.8179 3.8179 4.2926 4.2926 4.9565 4.9565 5.1850 5.1850 8.8952 8.8952 11.1525 11.1525 11.2606 11.2606 11.3065 11.3065 k = 0.5000-0.6215-0.6231 ( 9694 PWs) bands (ev): -38.7199 -38.7199 -35.5634 -35.5634 -16.5920 -16.5920 -15.2168 -15.2168 -15.1056 -15.1056 -4.9599 -4.9599 -4.5667 -4.5667 2.9345 2.9345 3.4947 3.4947 3.8322 3.8322 4.2871 4.2871 4.9537 4.9537 5.1219 5.1219 8.9598 8.9598 11.1256 11.1256 11.2175 11.2175 11.2693 11.2693 k = 0.5000-0.6107-0.6407 ( 9692 PWs) bands (ev): -38.7199 -38.7199 -35.5633 -35.5633 -16.5922 -16.5922 -15.2159 -15.2159 -15.1079 -15.1079 -4.9493 -4.9493 -4.5726 -4.5726 2.9562 2.9562 3.4806 3.4806 3.8467 3.8467 4.2791 4.2791 4.9518 4.9518 5.0580 5.0580 9.0279 9.0279 11.0852 11.0852 11.1700 11.1700 11.2468 11.2468 k = 0.5000-0.5999-0.6582 ( 9690 PWs) bands (ev): -38.7199 -38.7199 -35.5632 -35.5632 -16.5925 -16.5925 -15.2149 -15.2149 -15.1103 -15.1103 -4.9379 -4.9379 -4.5789 -4.5789 2.9795 2.9795 3.4666 3.4666 3.8607 3.8607 4.2686 4.2686 4.9493 4.9493 4.9964 4.9964 9.0992 9.0992 11.0333 11.0333 11.1167 11.1167 11.2393 11.2393 k = 0.5000-0.5892-0.6757 ( 9682 PWs) bands (ev): -38.7199 -38.7199 -35.5631 -35.5631 -16.5928 -16.5928 -15.2140 -15.2140 -15.1128 -15.1128 -4.9259 -4.9259 -4.5858 -4.5858 3.0044 3.0044 3.4528 3.4528 3.8736 3.8736 4.2552 4.2552 4.9222 4.9222 4.9627 4.9627 9.1732 9.1732 10.9746 10.9746 11.0590 11.0590 11.2416 11.2416 k = 0.5000-0.5784-0.6932 ( 9670 PWs) bands (ev): -38.7199 -38.7199 -35.5630 -35.5630 -16.5931 -16.5931 -15.2130 -15.2130 -15.1153 -15.1153 -4.9132 -4.9132 -4.5931 -4.5931 3.0307 3.0307 3.4394 3.4394 3.8845 3.8845 4.2391 4.2391 4.8659 4.8659 4.9631 4.9631 9.2496 9.2496 10.9118 10.9118 10.9979 10.9979 11.2505 11.2505 k = 0.5000-0.5676-0.7107 ( 9678 PWs) bands (ev): -38.7199 -38.7199 -35.5629 -35.5629 -16.5934 -16.5934 -15.2120 -15.2120 -15.1178 -15.1178 -4.9000 -4.9000 -4.6008 -4.6008 3.0583 3.0583 3.4266 3.4266 3.8923 3.8923 4.2202 4.2202 4.8109 4.8109 4.9686 4.9686 9.3281 9.3281 10.8466 10.8466 10.9341 10.9341 11.2643 11.2643 k = 0.5000-0.5569-0.7283 ( 9678 PWs) bands (ev): -38.7198 -38.7198 -35.5628 -35.5628 -16.5937 -16.5937 -15.2110 -15.2110 -15.1202 -15.1202 -4.8863 -4.8863 -4.6090 -4.6090 3.0869 3.0869 3.4144 3.4144 3.8957 3.8957 4.1988 4.1988 4.7616 4.7616 4.9766 4.9766 9.4086 9.4086 10.7799 10.7799 10.8680 10.8680 11.2823 11.2823 k = 0.5000-0.5461-0.7458 ( 9682 PWs) bands (ev): -38.7198 -38.7198 -35.5627 -35.5627 -16.5940 -16.5940 -15.2100 -15.2100 -15.1227 -15.1227 -4.8722 -4.8722 -4.6176 -4.6176 3.1163 3.1163 3.4031 3.4031 3.8937 3.8937 4.1752 4.1752 4.7199 4.7199 4.9867 4.9867 9.4908 9.4908 10.7122 10.7122 10.8001 10.8001 11.3037 11.3037 k = 0.5000-0.5353-0.7633 ( 9692 PWs) bands (ev): -38.7198 -38.7198 -35.5625 -35.5625 -16.5943 -16.5943 -15.2091 -15.2091 -15.1250 -15.1250 -4.8578 -4.8578 -4.6266 -4.6266 3.1462 3.1462 3.3927 3.3927 3.8853 3.8853 4.1496 4.1496 4.6874 4.6874 4.9987 4.9987 9.5746 9.5746 10.6440 10.6440 10.7306 10.7306 11.3282 11.3282 k = 0.5000-0.5246-0.7808 ( 9698 PWs) bands (ev): -38.7198 -38.7198 -35.5624 -35.5624 -16.5946 -16.5946 -15.2082 -15.2082 -15.1272 -15.1272 -4.8432 -4.8432 -4.6359 -4.6359 3.1763 3.1763 3.3833 3.3833 3.8703 3.8703 4.1223 4.1223 4.6650 4.6650 5.0125 5.0125 9.6598 9.6598 10.5756 10.5756 10.6600 10.6600 11.3554 11.3554 k = 0.5000-0.5138-0.7983 ( 9708 PWs) bands (ev): -38.7198 -38.7198 -35.5623 -35.5623 -16.5949 -16.5949 -15.2074 -15.2074 -15.1292 -15.1292 -4.8286 -4.8286 -4.6456 -4.6456 3.2059 3.2059 3.3750 3.3750 3.8491 3.8491 4.0937 4.0937 4.6529 4.6529 5.0278 5.0278 9.7463 9.7463 10.5072 10.5072 10.5887 10.5887 11.3850 11.3850 k = 0.5000-0.5031-0.8159 ( 9708 PWs) bands (ev): -38.7198 -38.7198 -35.5623 -35.5623 -16.5952 -16.5952 -15.2068 -15.2068 -15.1310 -15.1310 -4.8139 -4.8139 -4.6556 -4.6556 3.2343 3.2343 3.3678 3.3678 3.8231 3.8231 4.0639 4.0639 4.6507 4.6507 5.0445 5.0445 9.8339 9.8339 10.4391 10.4391 10.5169 10.5169 11.4165 11.4165 k = 0.5000-0.4923-0.8334 ( 9710 PWs) bands (ev): -38.7198 -38.7198 -35.5622 -35.5622 -16.5954 -16.5954 -15.2062 -15.2062 -15.1326 -15.1326 -4.7994 -4.7994 -4.6658 -4.6658 3.2605 3.2605 3.3616 3.3616 3.7946 3.7946 4.0335 4.0335 4.6572 4.6572 5.0624 5.0624 9.9223 9.9223 10.3715 10.3715 10.4452 10.4452 11.4498 11.4498 k = 0.5000-0.4815-0.8509 ( 9712 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5956 -16.5956 -15.2057 -15.2057 -15.1340 -15.1340 -4.7851 -4.7851 -4.6762 -4.6762 3.2830 3.2830 3.3566 3.3566 3.7664 3.7664 4.0028 4.0028 4.6710 4.6710 5.0814 5.0814 10.0109 10.0109 10.3046 10.3046 10.3743 10.3743 11.4843 11.4843 k = 0.5000-0.4708-0.8684 ( 9718 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5958 -16.5958 -15.2054 -15.2054 -15.1351 -15.1351 -4.7711 -4.7711 -4.6868 -4.6868 3.2997 3.2997 3.3526 3.3526 3.7419 3.7419 3.9724 3.9724 4.6906 4.6906 5.1013 5.1013 10.0976 10.0976 10.2393 10.2393 10.3057 10.3057 11.5198 11.5198 k = 0.5000-0.4600-0.8860 ( 9722 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5960 -16.5960 -15.2051 -15.2051 -15.1359 -15.1359 -4.7578 -4.7578 -4.6975 -4.6975 3.3084 3.3084 3.3494 3.3494 3.7246 3.7246 3.9427 3.9427 4.7148 4.7148 5.1221 5.1221 10.1545 10.1545 10.1885 10.1885 10.2546 10.2546 11.5561 11.5561 k = 0.5000-0.4492-0.9035 ( 9722 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5961 -16.5961 -15.2050 -15.2050 -15.1364 -15.1364 -4.7455 -4.7455 -4.7078 -4.7078 3.3078 3.3078 3.3465 3.3465 3.7172 3.7172 3.9143 3.9143 4.7423 4.7423 5.1435 5.1435 10.1031 10.1031 10.1490 10.1490 10.3031 10.3031 11.5927 11.5927 k = 0.5000-0.4385-0.9210 ( 9716 PWs) bands (ev): -38.7198 -38.7198 -35.5619 -35.5619 -16.5961 -16.5961 -15.2049 -15.2049 -15.1366 -15.1366 -4.7361 -4.7361 -4.7160 -4.7160 3.2975 3.2975 3.3436 3.3436 3.7210 3.7210 3.8878 3.8878 4.7722 4.7722 5.1655 5.1655 10.0403 10.0403 10.0849 10.0849 10.3899 10.3899 11.6293 11.6293 k = 0.5000-0.4277-0.9385 ( 9718 PWs) bands (ev): -38.7198 -38.7198 -35.5619 -35.5619 -16.5961 -16.5961 -15.2049 -15.2049 -15.1366 -15.1366 -4.7373 -4.7373 -4.7144 -4.7144 3.2787 3.2787 3.3406 3.3406 3.7349 3.7349 3.8640 3.8640 4.8035 4.8035 5.1880 5.1880 9.9778 9.9778 10.0194 10.0194 10.4805 10.4805 11.6657 11.6657 k = 0.5000-0.4169-0.9560 ( 9718 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5961 -16.5961 -15.2050 -15.2050 -15.1364 -15.1364 -4.7466 -4.7466 -4.7056 -4.7056 3.2539 3.2539 3.3374 3.3374 3.7567 3.7567 3.8436 3.8436 4.8357 4.8357 5.2109 5.2109 9.9163 9.9163 9.9549 9.9549 10.5715 10.5715 11.7015 11.7015 k = 0.5000-0.4062-0.9736 ( 9730 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5959 -16.5959 -15.2050 -15.2050 -15.1359 -15.1359 -4.7576 -4.7576 -4.6961 -4.6961 3.2255 3.2255 3.3336 3.3336 3.7828 3.7828 3.8289 3.8289 4.8680 4.8680 5.2341 5.2341 9.8561 9.8561 9.8922 9.8922 10.6619 10.6619 11.7364 11.7364 k = 0.5000-0.3954-0.9911 ( 9728 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5957 -16.5957 -15.2050 -15.2050 -15.1352 -15.1352 -4.7690 -4.7690 -4.6873 -4.6873 3.1958 3.1958 3.3287 3.3287 3.7997 3.7997 3.8317 3.8317 4.8999 4.8999 5.2575 5.2575 9.7973 9.7973 9.8315 9.8315 10.7510 10.7510 11.7701 11.7701 k = 0.8113-0.2989-0.8007 ( 9728 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5957 -16.5957 -15.2050 -15.2050 -15.1352 -15.1352 -4.7690 -4.7690 -4.6873 -4.6873 3.1958 3.1958 3.3287 3.3287 3.7997 3.7997 3.8317 3.8317 4.8999 4.8999 5.2575 5.2575 9.7973 9.7973 9.8315 9.8315 10.7510 10.7510 11.7701 11.7701 k = 0.8052-0.2900-0.7831 ( 9716 PWs) bands (ev): -38.7198 -38.7198 -35.5622 -35.5622 -16.5954 -16.5954 -15.2050 -15.2050 -15.1343 -15.1343 -4.7805 -4.7805 -4.6795 -4.6795 3.1663 3.1663 3.3225 3.3225 3.7975 3.7975 3.8615 3.8615 4.9310 4.9310 5.2810 5.2810 9.7401 9.7401 9.7728 9.7728 10.8381 10.8381 11.8023 11.8023 k = 0.7991-0.2811-0.7655 ( 9724 PWs) bands (ev): -38.7198 -38.7198 -35.5623 -35.5623 -16.5950 -16.5950 -15.2049 -15.2049 -15.1333 -15.1333 -4.7922 -4.7922 -4.6727 -4.6727 3.1383 3.1383 3.3148 3.3148 3.7953 3.7953 3.8984 3.8984 4.9609 4.9609 5.3045 5.3045 9.6847 9.6847 9.7165 9.7165 10.9222 10.9222 11.8324 11.8324 k = 0.7930-0.2722-0.7480 ( 9726 PWs) bands (ev): -38.7198 -38.7198 -35.5624 -35.5624 -16.5945 -16.5945 -15.2047 -15.2047 -15.1321 -15.1321 -4.8038 -4.8038 -4.6672 -4.6672 3.1125 3.1125 3.3054 3.3054 3.7974 3.7974 3.9375 3.9375 4.9891 4.9891 5.3279 5.3279 9.6314 9.6314 9.6627 9.6627 11.0023 11.0023 11.8592 11.8592 k = 0.7869-0.2633-0.7304 ( 9726 PWs) bands (ev): -38.7199 -38.7199 -35.5625 -35.5625 -16.5939 -16.5939 -15.2043 -15.2043 -15.1308 -15.1308 -4.8154 -4.8154 -4.6630 -4.6630 3.0896 3.0896 3.2947 3.2947 3.8044 3.8044 3.9777 3.9777 5.0153 5.0153 5.3511 5.3511 9.5803 9.5803 9.6115 9.6115 11.0771 11.0771 11.8612 11.8612 k = 0.7808-0.2544-0.7128 ( 9732 PWs) bands (ev): -38.7199 -38.7199 -35.5627 -35.5627 -16.5932 -16.5932 -15.2038 -15.2038 -15.1295 -15.1295 -4.8270 -4.8270 -4.6602 -4.6602 3.0700 3.0700 3.2827 3.2827 3.8163 3.8163 4.0185 4.0185 5.0393 5.0393 5.3740 5.3740 9.5315 9.5315 9.5630 9.5630 11.1453 11.1453 11.8275 11.8275 k = 0.7747-0.2455-0.6953 ( 9728 PWs) bands (ev): -38.7199 -38.7199 -35.5629 -35.5629 -16.5925 -16.5925 -15.2031 -15.2031 -15.1280 -15.1280 -4.8384 -4.8384 -4.6589 -4.6589 3.0541 3.0541 3.2700 3.2700 3.8330 3.8330 4.0593 4.0593 5.0607 5.0607 5.3964 5.3964 9.4851 9.4851 9.5173 9.5173 11.2052 11.2052 11.7942 11.7942 k = 0.7686-0.2366-0.6777 ( 9732 PWs) bands (ev): -38.7199 -38.7199 -35.5631 -35.5631 -16.5916 -16.5916 -15.2023 -15.2023 -15.1265 -15.1265 -4.8498 -4.8498 -4.6590 -4.6590 3.0422 3.0422 3.2569 3.2569 3.8540 3.8540 4.1000 4.1000 5.0794 5.0794 5.4184 5.4184 9.4412 9.4412 9.4746 9.4746 11.2554 11.2554 11.7644 11.7644 k = 0.7625-0.2277-0.6601 ( 9724 PWs) bands (ev): -38.7199 -38.7199 -35.5634 -35.5634 -16.5905 -16.5905 -15.2012 -15.2012 -15.1250 -15.1250 -4.8610 -4.8610 -4.6606 -4.6606 3.0343 3.0343 3.2439 3.2439 3.8791 3.8791 4.1402 4.1402 5.0952 5.0952 5.4397 5.4397 9.3998 9.3998 9.4350 9.4350 11.2942 11.2942 11.7388 11.7388 k = 0.7563-0.2188-0.6426 ( 9726 PWs) bands (ev): -38.7199 -38.7199 -35.5637 -35.5637 -16.5894 -16.5894 -15.1999 -15.1999 -15.1234 -15.1234 -4.8721 -4.8721 -4.6638 -4.6638 3.0307 3.0307 3.2312 3.2312 3.9079 3.9079 4.1797 4.1797 5.1081 5.1081 5.4602 5.4602 9.3609 9.3609 9.3987 9.3987 11.3208 11.3208 11.7175 11.7175 k = 0.7502-0.2099-0.6250 ( 9720 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5882 -16.5882 -15.1985 -15.1985 -15.1218 -15.1218 -4.8829 -4.8829 -4.6685 -4.6685 3.0313 3.0313 3.2194 3.2194 3.9401 3.9401 4.2182 4.2182 5.1179 5.1179 5.4799 5.4799 9.3246 9.3246 9.3657 9.3657 11.3353 11.3353 11.6996 11.6996 k = 0.7441-0.2010-0.6074 ( 9720 PWs) bands (ev): -38.7199 -38.7199 -35.5643 -35.5643 -16.5868 -16.5868 -15.1968 -15.1968 -15.1202 -15.1202 -4.8936 -4.8936 -4.6748 -4.6748 3.0364 3.0364 3.2086 3.2086 3.9754 3.9754 4.2557 4.2557 5.1247 5.1247 5.4986 5.4986 9.2911 9.2911 9.3361 9.3361 11.3391 11.3391 11.6830 11.6830 k = 0.7380-0.1921-0.5899 ( 9722 PWs) bands (ev): -38.7199 -38.7199 -35.5646 -35.5646 -16.5854 -16.5854 -15.1949 -15.1949 -15.1186 -15.1186 -4.9041 -4.9041 -4.6825 -4.6825 3.0458 3.0458 3.1992 3.1992 4.0137 4.0137 4.2919 4.2919 5.1285 5.1285 5.5161 5.5161 9.2602 9.2602 9.3098 9.3098 11.3343 11.3343 11.6654 11.6654 k = 0.7319-0.1832-0.5723 ( 9722 PWs) bands (ev): -38.7200 -38.7200 -35.5650 -35.5650 -16.5838 -16.5838 -15.1928 -15.1928 -15.1169 -15.1169 -4.9144 -4.9144 -4.6918 -4.6918 3.0596 3.0596 3.1914 3.1914 4.0546 4.0546 4.3266 4.3266 5.1293 5.1293 5.5324 5.5324 9.2323 9.2323 9.2868 9.2868 11.3234 11.3234 11.6442 11.6442 k = 0.7258-0.1743-0.5547 ( 9718 PWs) bands (ev): -38.7200 -38.7200 -35.5654 -35.5654 -16.5822 -16.5822 -15.1905 -15.1905 -15.1152 -15.1152 -4.9244 -4.9244 -4.7026 -4.7026 3.0776 3.0776 3.1853 3.1853 4.0980 4.0980 4.3596 4.3596 5.1273 5.1273 5.5473 5.5473 9.2073 9.2073 9.2670 9.2670 11.3085 11.3085 11.6178 11.6178 k = 0.7197-0.1654-0.5372 ( 9720 PWs) bands (ev): -38.7200 -38.7200 -35.5658 -35.5658 -16.5804 -16.5804 -15.1880 -15.1880 -15.1135 -15.1135 -4.9343 -4.9343 -4.7147 -4.7147 3.0997 3.0997 3.1812 3.1812 4.1436 4.1436 4.3909 4.3909 5.1226 5.1226 5.5607 5.5607 9.1854 9.1854 9.2504 9.2504 11.2912 11.2912 11.5853 11.5853 k = 0.7136-0.1565-0.5196 ( 9712 PWs) bands (ev): -38.7200 -38.7200 -35.5663 -35.5663 -16.5785 -16.5785 -15.1854 -15.1854 -15.1118 -15.1118 -4.9438 -4.9438 -4.7283 -4.7283 3.1257 3.1257 3.1795 3.1795 4.1913 4.1913 4.4203 4.4203 5.1156 5.1156 5.5726 5.5726 9.1667 9.1667 9.2369 9.2369 11.2724 11.2724 11.5466 11.5466 k = 0.7075-0.1476-0.5020 ( 9716 PWs) bands (ev): -38.7200 -38.7200 -35.5667 -35.5667 -16.5766 -16.5766 -15.1825 -15.1825 -15.1100 -15.1100 -4.9531 -4.9531 -4.7431 -4.7431 3.1544 3.1544 3.1811 3.1811 4.2409 4.2409 4.4478 4.4478 5.1064 5.1064 5.5827 5.5827 9.1511 9.1511 9.2263 9.2263 11.2529 11.2529 11.5021 11.5021 k = 0.7014-0.1387-0.4845 ( 9716 PWs) bands (ev): -38.7200 -38.7200 -35.5672 -35.5672 -16.5746 -16.5746 -15.1796 -15.1796 -15.1082 -15.1082 -4.9622 -4.9622 -4.7591 -4.7591 3.1756 3.1756 3.1961 3.1961 4.2923 4.2923 4.4732 4.4732 5.0952 5.0952 5.5910 5.5910 9.1387 9.1387 9.2186 9.2186 11.2329 11.2329 11.4526 11.4526 k = 0.6953-0.1298-0.4669 ( 9712 PWs) bands (ev): -38.7201 -38.7201 -35.5677 -35.5677 -16.5725 -16.5725 -15.1765 -15.1765 -15.1064 -15.1064 -4.9710 -4.9710 -4.7762 -4.7762 3.1830 3.1830 3.2308 3.2308 4.3451 4.3451 4.4965 4.4965 5.0826 5.0826 5.5975 5.5975 9.1296 9.1296 9.2136 9.2136 11.2123 11.2123 11.3994 11.3994 k = 0.6892-0.1209-0.4493 ( 9718 PWs) bands (ev): -38.7201 -38.7201 -35.5682 -35.5682 -16.5704 -16.5704 -15.1734 -15.1734 -15.1045 -15.1045 -4.9795 -4.9795 -4.7943 -4.7943 3.1905 3.1905 3.2709 3.2709 4.3992 4.3992 4.5179 4.5179 5.0687 5.0687 5.6019 5.6019 9.1236 9.1236 9.2111 9.2111 11.1904 11.1904 11.3440 11.3440 k = 0.6831-0.1120-0.4318 ( 9712 PWs) bands (ev): -38.7201 -38.7201 -35.5687 -35.5687 -16.5682 -16.5682 -15.1702 -15.1702 -15.1025 -15.1025 -4.9877 -4.9877 -4.8134 -4.8134 3.2000 3.2000 3.3143 3.3143 4.4542 4.4542 4.5374 4.5374 5.0539 5.0539 5.6044 5.6044 9.1207 9.1207 9.2111 9.2111 11.1656 11.1656 11.2891 11.2891 k = 0.6770-0.1031-0.4142 ( 9714 PWs) bands (ev): -38.7201 -38.7201 -35.5692 -35.5692 -16.5659 -16.5659 -15.1669 -15.1669 -15.1004 -15.1004 -4.9957 -4.9957 -4.8333 -4.8333 3.2119 3.2119 3.3603 3.3603 4.5094 4.5094 4.5559 4.5559 5.0387 5.0387 5.6048 5.6048 9.1209 9.1209 9.2133 9.2133 11.1336 11.1336 11.2398 11.2398 k = 0.6709-0.0942-0.3966 ( 9700 PWs) bands (ev): -38.7201 -38.7201 -35.5697 -35.5697 -16.5636 -16.5636 -15.1637 -15.1637 -15.0982 -15.0982 -5.0034 -5.0034 -4.8539 -4.8539 3.2261 3.2261 3.4083 3.4083 4.5581 4.5581 4.5799 4.5799 5.0233 5.0233 5.6032 5.6032 9.1239 9.1239 9.2176 9.2176 11.0892 11.0892 11.2019 11.2019 k = 0.6648-0.0853-0.3791 ( 9696 PWs) bands (ev): -38.7202 -38.7202 -35.5703 -35.5703 -16.5613 -16.5613 -15.1605 -15.1605 -15.0959 -15.0959 -5.0109 -5.0109 -4.8752 -4.8752 3.2429 3.2429 3.4577 3.4577 4.5803 4.5803 4.6296 4.6296 5.0082 5.0082 5.5996 5.5996 9.1297 9.1297 9.2237 9.2237 11.0327 11.0327 11.1760 11.1760 k = 0.6587-0.0764-0.3615 ( 9692 PWs) bands (ev): -38.7202 -38.7202 -35.5708 -35.5708 -16.5590 -16.5590 -15.1574 -15.1574 -15.0934 -15.0934 -5.0180 -5.0180 -4.8969 -4.8969 3.2621 3.2621 3.5079 3.5079 4.5948 4.5948 4.6862 4.6862 4.9937 4.9937 5.5940 5.5940 9.1379 9.1379 9.2314 9.2314 10.9689 10.9689 11.1576 11.1576 k = 0.6526-0.0675-0.3439 ( 9692 PWs) bands (ev): -38.7202 -38.7202 -35.5714 -35.5714 -16.5567 -16.5567 -15.1543 -15.1543 -15.0907 -15.0907 -5.0250 -5.0250 -4.9189 -4.9189 3.2837 3.2837 3.5580 3.5580 4.6081 4.6081 4.7435 4.7435 4.9803 4.9803 5.5865 5.5865 9.1484 9.1484 9.2404 9.2404 10.9013 10.9013 11.1438 11.1438 k = 0.6465-0.0586-0.3264 ( 9680 PWs) bands (ev): -38.7202 -38.7202 -35.5719 -35.5719 -16.5544 -16.5544 -15.1515 -15.1515 -15.0879 -15.0879 -5.0316 -5.0316 -4.9412 -4.9412 3.3079 3.3079 3.6072 3.6072 4.6214 4.6214 4.8005 4.8005 4.9683 4.9683 5.5773 5.5773 9.1608 9.1608 9.2505 9.2505 10.8317 10.8317 11.1331 11.1331 k = 0.6404-0.0497-0.3088 ( 9676 PWs) bands (ev): -38.7202 -38.7202 -35.5725 -35.5725 -16.5520 -16.5520 -15.1488 -15.1488 -15.0849 -15.0849 -5.0381 -5.0381 -4.9635 -4.9635 3.3344 3.3344 3.6545 3.6545 4.6356 4.6356 4.8563 4.8563 4.9584 4.9584 5.5666 5.5666 9.1750 9.1750 9.2614 9.2614 10.7608 10.7608 11.1250 11.1250 k = 0.6343-0.0408-0.2912 ( 9680 PWs) bands (ev): -38.7203 -38.7203 -35.5730 -35.5730 -16.5498 -16.5498 -15.1462 -15.1462 -15.0817 -15.0817 -5.0444 -5.0444 -4.9858 -4.9858 3.3634 3.3634 3.6987 3.6987 4.6514 4.6514 4.9089 4.9089 4.9525 4.9525 5.5548 5.5548 9.1904 9.1904 9.2729 9.2729 10.6893 10.6893 11.1069 11.1069 k = 0.6282-0.0319-0.2737 ( 9682 PWs) bands (ev): -38.7203 -38.7203 -35.5736 -35.5736 -16.5475 -16.5475 -15.1439 -15.1439 -15.0783 -15.0783 -5.0506 -5.0506 -5.0078 -5.0078 3.3946 3.3946 3.7389 3.7389 4.6692 4.6692 4.9377 4.9377 4.9712 4.9712 5.5424 5.5424 9.2068 9.2068 9.2846 9.2846 10.6172 10.6172 11.0602 11.0602 k = 0.6221-0.0230-0.2561 ( 9692 PWs) bands (ev): -38.7203 -38.7203 -35.5741 -35.5741 -16.5453 -16.5453 -15.1418 -15.1418 -15.0748 -15.0748 -5.0572 -5.0572 -5.0289 -5.0289 3.4282 3.4282 3.7741 3.7741 4.6889 4.6889 4.9400 4.9400 5.0175 5.0175 5.5300 5.5300 9.2239 9.2239 9.2963 9.2963 10.5448 10.5448 11.0181 11.0181 k = 0.6160-0.0141-0.2385 ( 9684 PWs) bands (ev): -38.7203 -38.7203 -35.5746 -35.5746 -16.5431 -16.5431 -15.1399 -15.1399 -15.0711 -15.0711 -5.0658 -5.0658 -5.0475 -5.0475 3.4640 3.4640 3.8036 3.8036 4.7095 4.7095 4.9453 4.9453 5.0621 5.0621 5.5189 5.5189 9.2412 9.2412 9.3078 9.3078 10.4722 10.4722 10.9814 10.9814 k = 0.6099-0.0052-0.2210 ( 9680 PWs) bands (ev): -38.7204 -38.7204 -35.5751 -35.5751 -16.5410 -16.5410 -15.1382 -15.1382 -15.0673 -15.0673 -5.0803 -5.0803 -5.0595 -5.0595 3.5018 3.5018 3.8270 3.8270 4.7291 4.7291 4.9582 4.9582 5.1009 5.1009 5.5105 5.5105 9.2584 9.2584 9.3189 9.3189 10.3994 10.3994 10.9504 10.9504 k = 0.6038 0.0037-0.2034 ( 9678 PWs) bands (ev): -38.7204 -38.7204 -35.5756 -35.5756 -16.5390 -16.5390 -15.1366 -15.1366 -15.0635 -15.0635 -5.0991 -5.0991 -5.0664 -5.0664 3.5417 3.5417 3.8444 3.8444 4.7453 4.7453 4.9813 4.9813 5.1316 5.1316 5.5070 5.5070 9.2753 9.2753 9.3294 9.3294 10.3265 10.3265 10.9257 10.9257 k = 0.5977 0.0126-0.1858 ( 9682 PWs) bands (ev): -38.7204 -38.7204 -35.5761 -35.5761 -16.5371 -16.5371 -15.1353 -15.1353 -15.0596 -15.0596 -5.1187 -5.1187 -5.0716 -5.0716 3.5836 3.5836 3.8560 3.8560 4.7566 4.7566 5.0157 5.0157 5.1518 5.1518 5.5104 5.5104 9.2915 9.2915 9.3393 9.3393 10.2534 10.2534 10.9072 10.9072 k = 0.5916 0.0215-0.1683 ( 9682 PWs) bands (ev): -38.7204 -38.7204 -35.5766 -35.5766 -16.5352 -16.5352 -15.1341 -15.1341 -15.0557 -15.0557 -5.1380 -5.1380 -5.0761 -5.0761 3.6272 3.6272 3.8626 3.8626 4.7628 4.7628 5.0602 5.0602 5.1605 5.1605 5.5219 5.5219 9.3068 9.3068 9.3486 9.3486 10.1803 10.1803 10.8952 10.8952 k = 0.5854 0.0304-0.1507 ( 9686 PWs) bands (ev): -38.7204 -38.7204 -35.5770 -35.5770 -16.5334 -16.5334 -15.1331 -15.1331 -15.0518 -15.0518 -5.1566 -5.1566 -5.0802 -5.0802 3.6724 3.6724 3.8649 3.8649 4.7651 4.7651 5.1098 5.1098 5.1611 5.1611 5.5412 5.5412 9.3208 9.3208 9.3574 9.3574 10.1074 10.1074 10.8895 10.8895 k = 0.5793 0.0393-0.1331 ( 9688 PWs) bands (ev): -38.7205 -38.7205 -35.5774 -35.5774 -16.5318 -16.5318 -15.1322 -15.1322 -15.0481 -15.0481 -5.1744 -5.1744 -5.0839 -5.0839 3.7191 3.7191 3.8638 3.8638 4.7646 4.7646 5.1304 5.1304 5.1869 5.1869 5.5664 5.5664 9.3331 9.3331 9.3662 9.3662 10.0349 10.0349 10.8900 10.8900 k = 0.5732 0.0482-0.1156 ( 9682 PWs) bands (ev): -38.7205 -38.7205 -35.5778 -35.5778 -16.5302 -16.5302 -15.1314 -15.1314 -15.0444 -15.0444 -5.1913 -5.1913 -5.0873 -5.0873 3.7670 3.7670 3.8600 3.8600 4.7625 4.7625 5.1126 5.1126 5.2474 5.2474 5.5952 5.5952 9.3428 9.3428 9.3755 9.3755 9.9633 9.9633 10.8962 10.8962 k = 0.5671 0.0571-0.0980 ( 9686 PWs) bands (ev): -38.7205 -38.7205 -35.5782 -35.5782 -16.5287 -16.5287 -15.1307 -15.1307 -15.0409 -15.0409 -5.2072 -5.2072 -5.0904 -5.0904 3.8155 3.8155 3.8547 3.8547 4.7593 4.7593 5.0853 5.0853 5.3138 5.3138 5.6256 5.6256 9.3497 9.3497 9.3858 9.3858 9.8930 9.8930 10.9076 10.9076 k = 0.5610 0.0660-0.0805 ( 9682 PWs) bands (ev): -38.7205 -38.7205 -35.5786 -35.5786 -16.5274 -16.5274 -15.1301 -15.1301 -15.0376 -15.0376 -5.2219 -5.2219 -5.0932 -5.0932 3.8450 3.8450 3.8681 3.8681 4.7555 4.7555 5.0528 5.0528 5.3816 5.3816 5.6561 5.6561 9.3537 9.3537 9.3970 9.3970 9.8248 9.8248 10.9238 10.9238 k = 0.5549 0.0749-0.0629 ( 9682 PWs) bands (ev): -38.7205 -38.7205 -35.5789 -35.5789 -16.5261 -16.5261 -15.1296 -15.1296 -15.0345 -15.0345 -5.2355 -5.2355 -5.0958 -5.0958 3.8384 3.8384 3.9172 3.9172 4.7515 4.7515 5.0169 5.0169 5.4487 5.4487 5.6857 5.6857 9.3549 9.3549 9.4088 9.4088 9.7597 9.7597 10.9439 10.9439 k = 0.5488 0.0838-0.0453 ( 9684 PWs) bands (ev): -38.7205 -38.7205 -35.5792 -35.5792 -16.5250 -16.5250 -15.1292 -15.1292 -15.0317 -15.0317 -5.2478 -5.2478 -5.0980 -5.0980 3.8305 3.8305 3.9675 3.9675 4.7474 4.7474 4.9785 4.9785 5.5136 5.5136 5.7137 5.7137 9.3536 9.3536 9.4207 9.4207 9.6989 9.6989 10.9673 10.9673 k = 0.5427 0.0927-0.0278 ( 9686 PWs) bands (ev): -38.7205 -38.7205 -35.5794 -35.5794 -16.5240 -16.5240 -15.1288 -15.1288 -15.0291 -15.0291 -5.2588 -5.2588 -5.1000 -5.1000 3.8227 3.8227 4.0175 4.0175 4.7435 4.7435 4.9388 4.9388 5.5746 5.5746 5.7397 5.7397 9.3495 9.3495 9.4325 9.4325 9.6437 9.6437 10.9930 10.9930 k = 0.5366 0.1016-0.0102 ( 9688 PWs) bands (ev): -38.7205 -38.7205 -35.5797 -35.5797 -16.5232 -16.5232 -15.1285 -15.1285 -15.0268 -15.0268 -5.2684 -5.2684 -5.1017 -5.1017 3.8153 3.8153 4.0664 4.0664 4.7398 4.7398 4.8985 4.8985 5.6302 5.6302 5.7635 5.7635 9.3425 9.3425 9.4437 9.4437 9.5958 9.5958 11.0202 11.0202 k = 0.5305 0.1105 0.0074 ( 9692 PWs) bands (ev): -38.7206 -38.7206 -35.5798 -35.5798 -16.5224 -16.5224 -15.1283 -15.1283 -15.0248 -15.0248 -5.2767 -5.2767 -5.1032 -5.1032 3.8086 3.8086 4.1134 4.1134 4.7362 4.7362 4.8590 4.8590 5.6787 5.6787 5.7853 5.7853 9.3324 9.3324 9.4540 9.4540 9.5564 9.5564 11.0477 11.0477 k = 0.5244 0.1194 0.0249 ( 9702 PWs) bands (ev): -38.7206 -38.7206 -35.5800 -35.5800 -16.5218 -16.5218 -15.1281 -15.1281 -15.0232 -15.0232 -5.2834 -5.2834 -5.1044 -5.1044 3.8028 3.8028 4.1572 4.1572 4.7327 4.7327 4.8217 4.8217 5.7186 5.7186 5.8051 5.8051 9.3199 9.3199 9.4631 9.4631 9.5264 9.5264 11.0740 11.0740 k = 0.5183 0.1283 0.0425 ( 9712 PWs) bands (ev): -38.7206 -38.7206 -35.5801 -35.5801 -16.5213 -16.5213 -15.1279 -15.1279 -15.0219 -15.0219 -5.2887 -5.2887 -5.1053 -5.1053 3.7982 3.7982 4.1959 4.1959 4.7288 4.7288 4.7890 4.7890 5.7486 5.7486 5.8230 5.8230 9.3065 9.3065 9.4706 9.4706 9.5054 9.5054 11.0976 11.0976 k = 0.5122 0.1372 0.0601 ( 9718 PWs) bands (ev): -38.7206 -38.7206 -35.5802 -35.5802 -16.5210 -16.5210 -15.1278 -15.1278 -15.0210 -15.0210 -5.2925 -5.2925 -5.1060 -5.1060 3.7948 3.7948 4.2271 4.2271 4.7237 4.7237 4.7645 4.7645 5.7687 5.7687 5.8380 5.8380 9.2946 9.2946 9.4759 9.4759 9.4922 9.4922 11.1161 11.1161 k = 0.5061 0.1461 0.0776 ( 9720 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5208 -16.5208 -15.1278 -15.1278 -15.0204 -15.0204 -5.2948 -5.2948 -5.1064 -5.1064 3.7927 3.7927 4.2477 4.2477 4.7172 4.7172 4.7513 4.7513 5.7800 5.7800 5.8481 5.8481 9.2864 9.2864 9.4782 9.4782 9.4859 9.4859 11.1266 11.1266 k = 0.5000 0.1550 0.0952 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1278 -15.1278 -15.0202 -15.0202 -5.2956 -5.2956 -5.1065 -5.1065 3.7920 3.7920 4.2550 4.2550 4.7139 4.7139 4.7476 4.7476 5.7836 5.7836 5.8517 5.8517 9.2835 9.2835 9.4781 9.4781 9.4848 9.4848 11.1290 11.1290 k = 0.5000 0.1550 0.0952 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1278 -15.1278 -15.0202 -15.0202 -5.2956 -5.2956 -5.1065 -5.1065 3.7920 3.7920 4.2550 4.2550 4.7139 4.7139 4.7476 4.7476 5.7836 5.7836 5.8517 5.8517 9.2835 9.2835 9.4781 9.4781 9.4848 9.4848 11.1290 11.1290 k = 0.4808 0.1490 0.0915 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1278 -15.1278 -15.0202 -15.0202 -5.3003 -5.3003 -5.1015 -5.1015 3.7716 3.7716 4.2772 4.2772 4.7134 4.7134 4.7471 4.7471 5.7843 5.7843 5.8524 5.8524 9.2848 9.2848 9.4780 9.4780 9.4848 9.4848 11.1293 11.1293 k = 0.4615 0.1431 0.0879 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1277 -15.1277 -15.0202 -15.0202 -5.3132 -5.3132 -5.0876 -5.0876 3.7190 3.7190 4.3349 4.3349 4.7119 4.7119 4.7456 4.7456 5.7866 5.7866 5.8547 5.8547 9.2885 9.2885 9.4777 9.4777 9.4848 9.4848 11.1301 11.1301 k = 0.4423 0.1371 0.0842 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1277 -15.1277 -15.0202 -15.0202 -5.3316 -5.3316 -5.0677 -5.0677 3.6491 3.6491 4.4134 4.4134 4.7094 4.7094 4.7432 4.7432 5.7904 5.7904 5.8584 5.8584 9.2946 9.2946 9.4772 9.4772 9.4847 9.4847 11.1316 11.1316 k = 0.4231 0.1311 0.0806 ( 9707 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1277 -15.1277 -15.0202 -15.0202 -5.3531 -5.3531 -5.0441 -5.0441 3.5713 3.5713 4.5031 4.5031 4.7061 4.7061 4.7398 4.7398 5.7955 5.7955 5.8634 5.8634 9.3031 9.3031 9.4765 9.4765 9.4845 9.4845 11.1338 11.1338 k = 0.4038 0.1252 0.0769 ( 9701 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1277 -15.1277 -15.0202 -15.0202 -5.3762 -5.3762 -5.0183 -5.0183 3.4904 3.4904 4.5990 4.5990 4.7022 4.7022 4.7357 4.7357 5.8020 5.8020 5.8698 5.8698 9.3138 9.3138 9.4755 9.4755 9.4843 9.4843 11.1368 11.1368 k = 0.3846 0.1192 0.0732 ( 9695 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1276 -15.1276 -15.0202 -15.0202 -5.4000 -5.4000 -4.9912 -4.9912 3.4090 3.4090 4.6901 4.6901 4.7059 4.7059 4.7307 4.7307 5.8097 5.8097 5.8774 5.8774 9.3268 9.3268 9.4742 9.4742 9.4840 9.4840 11.1407 11.1407 k = 0.3654 0.1132 0.0696 ( 9683 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1276 -15.1276 -15.0202 -15.0202 -5.4240 -5.4240 -4.9636 -4.9636 3.3285 3.3285 4.6904 4.6904 4.7252 4.7252 4.8020 4.8020 5.8184 5.8184 5.8860 5.8860 9.3416 9.3416 9.4725 9.4725 9.4836 9.4836 11.1458 11.1458 k = 0.3462 0.1073 0.0659 ( 9677 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5206 -16.5206 -15.1275 -15.1275 -15.0202 -15.0202 -5.4476 -5.4476 -4.9357 -4.9357 3.2498 3.2498 4.6845 4.6845 4.7190 4.7190 4.9049 4.9049 5.8281 5.8281 5.8955 5.8955 9.3582 9.3582 9.4704 9.4704 9.4831 9.4831 11.1522 11.1522 k = 0.3269 0.1013 0.0623 ( 9677 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5206 -16.5206 -15.1275 -15.1275 -15.0202 -15.0202 -5.4707 -5.4707 -4.9081 -4.9081 3.1734 3.1734 4.6779 4.6779 4.7125 4.7125 5.0084 5.0084 5.8386 5.8386 5.9057 5.9057 9.3762 9.3762 9.4678 9.4678 9.4828 9.4828 11.1599 11.1599 k = 0.3077 0.0954 0.0586 ( 9677 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5206 -16.5206 -15.1274 -15.1274 -15.0202 -15.0202 -5.4931 -5.4931 -4.8808 -4.8808 3.0998 3.0998 4.6710 4.6710 4.7056 4.7056 5.1117 5.1117 5.8498 5.8498 5.9166 5.9166 9.3948 9.3948 9.4649 9.4649 9.4831 9.4831 11.1691 11.1692 k = 0.2885 0.0894 0.0549 ( 9683 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5206 -16.5206 -15.1273 -15.1273 -15.0202 -15.0202 -5.5146 -5.5146 -4.8542 -4.8542 3.0293 3.0293 4.6638 4.6638 4.6985 4.6985 5.2140 5.2140 5.8614 5.8614 5.9279 5.9279 9.4131 9.4131 9.4614 9.4614 9.4848 9.4848 11.1798 11.1799 k = 0.2692 0.0834 0.0513 ( 9683 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5206 -16.5206 -15.1273 -15.1273 -15.0202 -15.0202 -5.5352 -5.5352 -4.8284 -4.8284 2.9622 2.9622 4.6566 4.6566 4.6913 4.6913 5.3148 5.3148 5.8735 5.8735 5.9394 5.9394 9.4287 9.4287 9.4576 9.4576 9.4897 9.4897 11.1920 11.1920 k = 0.2500 0.0775 0.0476 ( 9674 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5205 -16.5205 -15.1272 -15.1272 -15.0202 -15.0202 -5.5546 -5.5546 -4.8036 -4.8036 2.8987 2.8987 4.6494 4.6494 4.6841 4.6841 5.4135 5.4135 5.8858 5.8858 5.9510 5.9510 9.4391 9.4391 9.4533 9.4533 9.5002 9.5002 11.1168 11.1168 k = 0.2308 0.0715 0.0439 ( 9689 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5205 -16.5205 -15.1271 -15.1271 -15.0202 -15.0202 -5.5729 -5.5729 -4.7799 -4.7799 2.8391 2.8391 4.6422 4.6422 4.6771 4.6771 5.5092 5.5092 5.8983 5.8983 5.9625 5.9625 9.4435 9.4435 9.4487 9.4487 9.5167 9.5167 11.0415 11.0415 k = 0.2115 0.0656 0.0403 ( 9704 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5205 -16.5205 -15.1271 -15.1271 -15.0202 -15.0202 -5.5899 -5.5899 -4.7575 -4.7575 2.7836 2.7836 4.6353 4.6353 4.6702 4.6702 5.6011 5.6011 5.9111 5.9111 5.9738 5.9738 9.4438 9.4438 9.4440 9.4440 9.5367 9.5367 10.9690 10.9690 k = 0.1923 0.0596 0.0366 ( 9692 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5205 -16.5205 -15.1270 -15.1270 -15.0202 -15.0202 -5.6057 -5.6057 -4.7366 -4.7366 2.7323 2.7323 4.6287 4.6287 4.6637 4.6637 5.6880 5.6880 5.9244 5.9244 5.9847 5.9847 9.4388 9.4388 9.4423 9.4423 9.5580 9.5580 10.9006 10.9006 k = 0.1731 0.0536 0.0330 ( 9701 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1269 -15.1269 -15.0202 -15.0202 -5.6200 -5.6200 -4.7172 -4.7172 2.6853 2.6853 4.6225 4.6225 4.6575 4.6575 5.7683 5.7683 5.9391 5.9391 5.9951 5.9951 9.4337 9.4337 9.4395 9.4395 9.5789 9.5789 10.8375 10.8375 k = 0.1538 0.0477 0.0293 ( 9704 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1269 -15.1269 -15.0202 -15.0202 -5.6330 -5.6330 -4.6995 -4.6995 2.6429 2.6429 4.6167 4.6167 4.6517 4.6517 5.8384 5.8384 5.9577 5.9577 6.0047 6.0047 9.4287 9.4287 9.4363 9.4363 9.5985 9.5985 10.7811 10.7811 k = 0.1346 0.0417 0.0256 ( 9695 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1268 -15.1268 -15.0202 -15.0202 -5.6446 -5.6446 -4.6836 -4.6836 2.6052 2.6052 4.6114 4.6114 4.6465 4.6465 5.8913 5.8913 5.9863 5.9863 6.0136 6.0136 9.4239 9.4239 9.4328 9.4328 9.6159 9.6159 10.7322 10.7322 k = 0.1154 0.0358 0.0220 ( 9685 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1268 -15.1268 -15.0202 -15.0202 -5.6546 -5.6546 -4.6696 -4.6696 2.5723 2.5723 4.6068 4.6068 4.6419 4.6419 5.9222 5.9222 6.0215 6.0215 6.0287 6.0287 9.4194 9.4194 9.4294 9.4294 9.6307 9.6307 10.6918 10.6918 k = 0.0962 0.0298 0.0183 ( 9664 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1267 -15.1267 -15.0202 -15.0202 -5.6632 -5.6632 -4.6576 -4.6576 2.5442 2.5442 4.6027 4.6027 4.6379 4.6379 5.9389 5.9389 6.0284 6.0284 6.0761 6.0761 9.4153 9.4153 9.4262 9.4262 9.6424 9.6424 10.6601 10.6601 k = 0.0769 0.0238 0.0146 ( 9640 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1267 -15.1267 -15.0202 -15.0202 -5.6702 -5.6702 -4.6477 -4.6477 2.5211 2.5211 4.5994 4.5994 4.6346 4.6346 5.9492 5.9492 6.0342 6.0342 6.1197 6.1197 9.4119 9.4119 9.4234 9.4234 9.6511 9.6511 10.6371 10.6371 k = 0.0577 0.0179 0.0110 ( 9643 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1267 -15.1267 -15.0202 -15.0202 -5.6757 -5.6757 -4.6399 -4.6399 2.5031 2.5031 4.5967 4.5967 4.6319 4.6319 5.9561 5.9561 6.0387 6.0387 6.1558 6.1558 9.4091 9.4091 9.4210 9.4210 9.6571 9.6571 10.6218 10.6218 k = 0.0385 0.0119 0.0073 ( 9655 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1266 -15.1266 -15.0202 -15.0202 -5.6797 -5.6797 -4.6343 -4.6343 2.4902 2.4902 4.5948 4.5948 4.6300 4.6300 5.9607 5.9607 6.0420 6.0420 6.1824 6.1824 9.4070 9.4070 9.4193 9.4193 9.6608 9.6608 10.6129 10.6129 k = 0.0192 0.0060 0.0037 ( 9667 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1266 -15.1266 -15.0202 -15.0202 -5.6821 -5.6821 -4.6309 -4.6309 2.4824 2.4824 4.5937 4.5937 4.6289 4.6289 5.9634 5.9634 6.0440 6.0440 6.1988 6.1988 9.4057 9.4057 9.4182 9.4182 9.6627 9.6627 10.6086 10.6086 k = 0.0000 0.0000 0.0000 ( 9661 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1266 -15.1266 -15.0202 -15.0202 -5.6828 -5.6828 -4.6298 -4.6298 2.4798 2.4798 4.5933 4.5933 4.6285 4.6285 5.9642 5.9642 6.0447 6.0447 6.2043 6.2043 9.4053 9.4053 9.4179 9.4179 9.6633 9.6633 10.6073 10.6073 k = 0.0000 0.0000 0.0000 ( 9661 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5203 -16.5203 -15.1266 -15.1266 -15.0202 -15.0202 -5.6828 -5.6828 -4.6298 -4.6298 2.4798 2.4798 4.5933 4.5933 4.6285 4.6285 5.9642 5.9642 6.0447 6.0447 6.2043 6.2043 9.4053 9.4053 9.4179 9.4179 9.6633 9.6633 10.6073 10.6073 k = 0.0061-0.0090-0.0177 ( 9667 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5204 -16.5204 -15.1266 -15.1266 -15.0204 -15.0204 -5.6820 -5.6820 -4.6299 -4.6299 2.4811 2.4811 4.5921 4.5921 4.6274 4.6274 5.9610 5.9610 6.0413 6.0413 6.2036 6.2036 9.4059 9.4059 9.4189 9.4189 9.6640 9.6640 10.6125 10.6125 k = 0.0123-0.0179-0.0354 ( 9665 PWs) bands (ev): -38.7206 -38.7206 -35.5802 -35.5802 -16.5206 -16.5206 -15.1267 -15.1267 -15.0210 -15.0210 -5.6795 -5.6795 -4.6302 -4.6302 2.4850 2.4850 4.5882 4.5882 4.6243 4.6243 5.9507 5.9507 6.0319 6.0319 6.2015 6.2015 9.4058 9.4058 9.4236 9.4236 9.6660 9.6660 10.6281 10.6281 k = 0.0184-0.0269-0.0531 ( 9667 PWs) bands (ev): -38.7206 -38.7206 -35.5801 -35.5801 -16.5209 -16.5209 -15.1268 -15.1268 -15.0219 -15.0219 -5.6753 -5.6753 -4.6307 -4.6307 2.4915 2.4915 4.5806 4.5806 4.6205 4.6205 5.9318 5.9318 6.0181 6.0181 6.1982 6.1982 9.4034 9.4034 9.4336 9.4336 9.6697 9.6697 10.6539 10.6539 k = 0.0246-0.0359-0.0708 ( 9665 PWs) bands (ev): -38.7206 -38.7206 -35.5800 -35.5800 -16.5214 -16.5214 -15.1270 -15.1270 -15.0232 -15.0232 -5.6695 -5.6695 -4.6314 -4.6314 2.5005 2.5005 4.5684 4.5684 4.6169 4.6169 5.9027 5.9027 6.0020 6.0020 6.1934 6.1934 9.3991 9.3991 9.4478 9.4478 9.6751 9.6751 10.6895 10.6895 k = 0.0307-0.0448-0.0885 ( 9667 PWs) bands (ev): -38.7205 -38.7205 -35.5798 -35.5798 -16.5220 -16.5220 -15.1272 -15.1272 -15.0249 -15.0249 -5.6621 -5.6621 -4.6322 -4.6322 2.5121 2.5121 4.5517 4.5517 4.6138 4.6138 5.8630 5.8630 5.9844 5.9844 6.1873 6.1873 9.3939 9.3939 9.4647 9.4647 9.6830 9.6830 10.7346 10.7346 k = 0.0369-0.0538-0.1062 ( 9665 PWs) bands (ev): -38.7205 -38.7205 -35.5796 -35.5796 -16.5228 -16.5228 -15.1274 -15.1274 -15.0269 -15.0269 -5.6531 -5.6531 -4.6333 -4.6333 2.5262 2.5262 4.5309 4.5309 4.6109 4.6109 5.8136 5.8136 5.9653 5.9653 6.1794 6.1794 9.3882 9.3882 9.4830 9.4830 9.6939 9.6939 10.7881 10.7881 k = 0.0430-0.0628-0.1239 ( 9665 PWs) bands (ev): -38.7205 -38.7205 -35.5794 -35.5794 -16.5237 -16.5237 -15.1277 -15.1277 -15.0292 -15.0292 -5.6424 -5.6424 -4.6345 -4.6345 2.5429 2.5429 4.5069 4.5069 4.6079 4.6079 5.7561 5.7561 5.9440 5.9440 6.1697 6.1697 9.3827 9.3827 9.5013 9.5013 9.7086 9.7086 10.8221 10.8221 k = 0.0492-0.0717-0.1416 ( 9669 PWs) bands (ev): -38.7205 -38.7205 -35.5791 -35.5791 -16.5247 -16.5247 -15.1281 -15.1281 -15.0318 -15.0318 -5.6303 -5.6303 -4.6360 -4.6360 2.5619 2.5619 4.4801 4.4801 4.6044 4.6044 5.6919 5.6919 5.9201 5.9201 6.1576 6.1576 9.3777 9.3777 9.5183 9.5183 9.7280 9.7280 10.8186 10.8186 k = 0.0553-0.0807-0.1593 ( 9674 PWs) bands (ev): -38.7205 -38.7205 -35.5789 -35.5789 -16.5258 -16.5258 -15.1285 -15.1285 -15.0347 -15.0347 -5.6167 -5.6167 -4.6375 -4.6375 2.5834 2.5834 4.4512 4.4512 4.5999 4.5999 5.6226 5.6226 5.8935 5.8935 6.1429 6.1429 9.3736 9.3736 9.5332 9.5332 9.7525 9.7525 10.8203 10.8203 k = 0.0615-0.0897-0.1770 ( 9674 PWs) bands (ev): -38.7205 -38.7205 -35.5785 -35.5785 -16.5271 -16.5271 -15.1291 -15.1291 -15.0378 -15.0378 -5.6016 -5.6016 -4.6393 -4.6393 2.6072 2.6072 4.4208 4.4208 4.5940 4.5940 5.5494 5.5494 5.8641 5.8641 6.1252 6.1252 9.3708 9.3708 9.5456 9.5456 9.7825 9.7825 10.8283 10.8283 k = 0.0676-0.0986-0.1947 ( 9676 PWs) bands (ev): -38.7205 -38.7205 -35.5782 -35.5782 -16.5285 -16.5285 -15.1297 -15.1297 -15.0412 -15.0412 -5.5851 -5.5851 -4.6412 -4.6412 2.6333 2.6333 4.3892 4.3892 4.5863 4.5863 5.4736 5.4736 5.8320 5.8320 6.1041 6.1041 9.3696 9.3696 9.5553 9.5553 9.8175 9.8175 10.8430 10.8430 k = 0.0738-0.1076-0.2124 ( 9678 PWs) bands (ev): -38.7205 -38.7205 -35.5778 -35.5778 -16.5300 -16.5300 -15.1304 -15.1304 -15.0447 -15.0447 -5.5673 -5.5673 -4.6433 -4.6433 2.6617 2.6617 4.3568 4.3568 4.5762 4.5762 5.3965 5.3965 5.7971 5.7971 6.0796 6.0796 9.3701 9.3701 9.5630 9.5630 9.8573 9.8573 10.8646 10.8646 k = 0.0799-0.1166-0.2301 ( 9672 PWs) bands (ev): -38.7204 -38.7204 -35.5774 -35.5774 -16.5316 -16.5316 -15.1312 -15.1312 -15.0484 -15.0484 -5.5482 -5.5482 -4.6455 -4.6455 2.6922 2.6922 4.3241 4.3241 4.5631 4.5631 5.3194 5.3194 5.7598 5.7598 6.0514 6.0514 9.3724 9.3724 9.5688 9.5688 9.9014 9.9014 10.8932 10.8932 k = 0.0861-0.1255-0.2478 ( 9682 PWs) bands (ev): -38.7204 -38.7204 -35.5770 -35.5770 -16.5333 -16.5333 -15.1322 -15.1322 -15.0522 -15.0522 -5.5279 -5.5279 -4.6479 -4.6479 2.7249 2.7249 4.2914 4.2914 4.5461 4.5461 5.2438 5.2438 5.7201 5.7201 6.0197 6.0197 9.3766 9.3766 9.5734 9.5734 9.9493 9.9493 10.9289 10.9289 k = 0.0922-0.1345-0.2655 ( 9680 PWs) bands (ev): -38.7204 -38.7204 -35.5765 -35.5765 -16.5351 -16.5351 -15.1333 -15.1333 -15.0561 -15.0561 -5.5064 -5.5064 -4.6503 -4.6503 2.7595 2.7595 4.2590 4.2590 4.5243 4.5243 5.1711 5.1711 5.6784 5.6784 5.9844 5.9844 9.3826 9.3826 9.5770 9.5770 10.0007 10.0007 10.9717 10.9717 k = 0.0984-0.1435-0.2832 ( 9676 PWs) bands (ev): -38.7204 -38.7204 -35.5760 -35.5760 -16.5370 -16.5370 -15.1345 -15.1345 -15.0600 -15.0600 -5.4839 -5.4839 -4.6529 -4.6529 2.7961 2.7961 4.2271 4.2271 4.4967 4.4967 5.1026 5.1026 5.6347 5.6347 5.9457 5.9457 9.3905 9.3905 9.5800 9.5800 10.0554 10.0554 11.0212 11.0212 k = 0.1045-0.1524-0.3009 ( 9680 PWs) bands (ev): -38.7204 -38.7204 -35.5756 -35.5756 -16.5390 -16.5390 -15.1359 -15.1359 -15.0639 -15.0639 -5.4603 -5.4603 -4.6556 -4.6556 2.8345 2.8345 4.1959 4.1959 4.4623 4.4623 5.0397 5.0397 5.5894 5.5894 5.9038 5.9038 9.3999 9.3999 9.5826 9.5826 10.1133 10.1133 11.0355 11.0355 k = 0.1107-0.1614-0.3186 ( 9672 PWs) bands (ev): -38.7204 -38.7204 -35.5751 -35.5751 -16.5410 -16.5410 -15.1375 -15.1375 -15.0677 -15.0677 -5.4359 -5.4359 -4.6584 -4.6584 2.8746 2.8746 4.1657 4.1657 4.4206 4.4206 4.9833 4.9833 5.5426 5.5426 5.8591 5.8591 9.4110 9.4110 9.5851 9.5851 10.1743 10.1743 11.0121 11.0121 k = 0.1168-0.1704-0.3363 ( 9662 PWs) bands (ev): -38.7203 -38.7203 -35.5745 -35.5745 -16.5431 -16.5431 -15.1393 -15.1393 -15.0715 -15.0715 -5.4106 -5.4106 -4.6613 -4.6613 2.9164 2.9164 4.1366 4.1366 4.3716 4.3716 4.9337 4.9337 5.4945 5.4945 5.8119 5.8119 9.4235 9.4235 9.5875 9.5875 10.2381 10.2381 10.9893 10.9893 k = 0.1230-0.1793-0.3540 ( 9670 PWs) bands (ev): -38.7203 -38.7203 -35.5740 -35.5740 -16.5453 -16.5453 -15.1413 -15.1413 -15.0752 -15.0752 -5.3846 -5.3846 -4.6643 -4.6643 2.9597 2.9597 4.1087 4.1087 4.3158 4.3158 4.8905 4.8905 5.4453 5.4453 5.7625 5.7625 9.4372 9.4372 9.5902 9.5902 10.3048 10.3048 10.9677 10.9677 k = 0.1291-0.1883-0.3717 ( 9672 PWs) bands (ev): -38.7203 -38.7203 -35.5735 -35.5735 -16.5476 -16.5476 -15.1435 -15.1435 -15.0787 -15.0787 -5.3580 -5.3580 -4.6673 -4.6673 3.0044 3.0044 4.0821 4.0821 4.2544 4.2544 4.8528 4.8528 5.3954 5.3954 5.7113 5.7113 9.4522 9.4522 9.5933 9.5933 10.3743 10.3743 10.9474 10.9474 k = 0.1353-0.1973-0.3894 ( 9672 PWs) bands (ev): -38.7203 -38.7203 -35.5729 -35.5729 -16.5499 -16.5499 -15.1460 -15.1460 -15.0821 -15.0821 -5.3308 -5.3308 -4.6703 -4.6703 3.0503 3.0503 4.0568 4.0568 4.1890 4.1890 4.8194 4.8194 5.3447 5.3447 5.6587 5.6587 9.4682 9.4682 9.5970 9.5970 10.4463 10.4463 10.9288 10.9288 k = 0.1414-0.2062-0.4070 ( 9674 PWs) bands (ev): -38.7202 -38.7202 -35.5724 -35.5724 -16.5522 -16.5522 -15.1486 -15.1486 -15.0852 -15.0852 -5.3031 -5.3031 -4.6734 -4.6734 3.0973 3.0973 4.0329 4.0329 4.1209 4.1209 4.7891 4.7891 5.2935 5.2935 5.6053 5.6053 9.4852 9.4852 9.6014 9.6014 10.5207 10.5207 10.9119 10.9119 k = 0.1476-0.2152-0.4247 ( 9672 PWs) bands (ev): -38.7202 -38.7202 -35.5718 -35.5718 -16.5545 -16.5545 -15.1514 -15.1514 -15.0882 -15.0882 -5.2751 -5.2751 -4.6765 -4.6765 3.1452 3.1452 4.0101 4.0101 4.0519 4.0519 4.7608 4.7608 5.2419 5.2419 5.5513 5.5513 9.5031 9.5031 9.6068 9.6068 10.5970 10.5970 10.8973 10.8973 k = 0.1537-0.2242-0.4424 ( 9674 PWs) bands (ev): -38.7202 -38.7202 -35.5713 -35.5713 -16.5569 -16.5569 -15.1544 -15.1544 -15.0910 -15.0910 -5.2468 -5.2468 -4.6796 -4.6796 3.1938 3.1938 3.9771 3.9771 3.9940 3.9940 4.7337 4.7337 5.1902 5.1902 5.4972 5.4972 9.5217 9.5217 9.6132 9.6132 10.6747 10.6747 10.8854 10.8854 k = 0.1599-0.2331-0.4601 ( 9676 PWs) bands (ev): -38.7202 -38.7202 -35.5707 -35.5707 -16.5592 -16.5592 -15.1575 -15.1575 -15.0936 -15.0936 -5.2184 -5.2184 -4.6826 -4.6826 3.2429 3.2429 3.9107 3.9107 3.9719 3.9719 4.7070 4.7070 5.1383 5.1383 5.4435 5.4435 9.5410 9.5410 9.6208 9.6208 10.7513 10.7513 10.8784 10.8784 k = 0.1660-0.2421-0.4778 ( 9684 PWs) bands (ev): -38.7202 -38.7202 -35.5702 -35.5702 -16.5616 -16.5616 -15.1607 -15.1607 -15.0961 -15.0961 -5.1899 -5.1899 -4.6857 -4.6857 3.2920 3.2920 3.8433 3.8433 3.9536 3.9536 4.6803 4.6803 5.0863 5.0863 5.3906 5.3906 9.5609 9.5609 9.6298 9.6298 10.8150 10.8150 10.8880 10.8880 k = 0.1722-0.2511-0.4955 ( 9678 PWs) bands (ev): -38.7201 -38.7201 -35.5696 -35.5696 -16.5639 -16.5639 -15.1640 -15.1640 -15.0984 -15.0984 -5.1615 -5.1615 -4.6887 -4.6887 3.3406 3.3406 3.7783 3.7783 3.9368 3.9368 4.6533 4.6533 5.0344 5.0344 5.3390 5.3390 9.5812 9.5812 9.6404 9.6404 10.8359 10.8359 10.9435 10.9435 k = 0.1783-0.2600-0.5132 ( 9686 PWs) bands (ev): -38.7201 -38.7201 -35.5691 -35.5691 -16.5662 -16.5662 -15.1673 -15.1673 -15.1006 -15.1006 -5.1333 -5.1333 -4.6916 -4.6916 3.3878 3.3878 3.7168 3.7168 3.9214 3.9214 4.6258 4.6258 4.9824 4.9824 5.2891 5.2891 9.6018 9.6018 9.6526 9.6526 10.8368 10.8368 11.0215 11.0215 k = 0.1845-0.2690-0.5309 ( 9694 PWs) bands (ev): -38.7201 -38.7201 -35.5686 -35.5686 -16.5685 -16.5685 -15.1706 -15.1706 -15.1026 -15.1026 -5.1053 -5.1053 -4.6945 -4.6945 3.4312 3.4312 3.6615 3.6615 3.9072 3.9072 4.5977 4.5977 4.9305 4.9305 5.2414 5.2414 9.6225 9.6225 9.6666 9.6666 10.8359 10.8359 11.1032 11.1032 k = 0.1906-0.2780-0.5486 ( 9698 PWs) bands (ev): -38.7201 -38.7201 -35.5680 -35.5680 -16.5707 -16.5707 -15.1738 -15.1738 -15.1046 -15.1046 -5.0777 -5.0777 -4.6973 -4.6973 3.4640 3.4640 3.6191 3.6191 3.8940 3.8940 4.5691 4.5691 4.8786 4.8786 5.1964 5.1964 9.6433 9.6433 9.6825 9.6825 10.8362 10.8362 11.1846 11.1846 k = 0.1968-0.2869-0.5663 ( 9698 PWs) bands (ev): -38.7201 -38.7201 -35.5675 -35.5675 -16.5728 -16.5728 -15.1770 -15.1770 -15.1065 -15.1065 -5.0506 -5.0506 -4.7000 -4.7000 3.4687 3.4687 3.6069 3.6069 3.8818 3.8818 4.5402 4.5402 4.8267 4.8267 5.1544 5.1544 9.6640 9.6640 9.7003 9.7003 10.8384 10.8384 11.2633 11.2633 k = 0.2029-0.2959-0.5840 ( 9700 PWs) bands (ev): -38.7200 -38.7200 -35.5671 -35.5671 -16.5749 -16.5749 -15.1801 -15.1801 -15.1083 -15.1083 -5.0241 -5.0241 -4.7026 -4.7026 3.4413 3.4413 3.6289 3.6289 3.8704 3.8704 4.5113 4.5113 4.7748 4.7748 5.1159 5.1159 9.6847 9.6847 9.7199 9.7199 10.8429 10.8429 11.3371 11.3371 k = 0.2091-0.3049-0.6017 ( 9704 PWs) bands (ev): -38.7200 -38.7200 -35.5666 -35.5666 -16.5770 -16.5770 -15.1831 -15.1831 -15.1101 -15.1101 -4.9983 -4.9983 -4.7051 -4.7051 3.4017 3.4017 3.6645 3.6645 3.8598 3.8598 4.4830 4.4830 4.7229 4.7229 5.0812 5.0812 9.7055 9.7055 9.7410 9.7410 10.8500 10.8500 11.4032 11.4032 k = 0.2152-0.3138-0.6194 ( 9704 PWs) bands (ev): -38.7200 -38.7200 -35.5661 -35.5661 -16.5789 -16.5789 -15.1859 -15.1859 -15.1119 -15.1119 -4.9732 -4.9732 -4.7074 -4.7074 3.3608 3.3608 3.7022 3.7022 3.8497 3.8497 4.4558 4.4558 4.6711 4.6711 5.0505 5.0505 9.7266 9.7266 9.7635 9.7635 10.8597 10.8597 11.4580 11.4580 k = 0.2214-0.3228-0.6371 ( 9700 PWs) bands (ev): -38.7200 -38.7200 -35.5657 -35.5657 -16.5807 -16.5807 -15.1885 -15.1885 -15.1136 -15.1136 -4.9491 -4.9491 -4.7097 -4.7097 3.3218 3.3218 3.7379 3.7379 3.8403 3.8403 4.4309 4.4309 4.6195 4.6195 5.0241 5.0241 9.7482 9.7482 9.7868 9.7868 10.8722 10.8722 11.4978 11.4978 k = 0.2275-0.3318-0.6548 ( 9700 PWs) bands (ev): -38.7200 -38.7200 -35.5653 -35.5653 -16.5825 -16.5825 -15.1910 -15.1910 -15.1153 -15.1153 -4.9259 -4.9259 -4.7117 -4.7117 3.2859 3.2859 3.7690 3.7690 3.8314 3.8314 4.4095 4.4095 4.5682 4.5682 5.0020 5.0020 9.7704 9.7704 9.8110 9.8110 10.8877 10.8877 11.5185 11.5185 k = 0.2337-0.3407-0.6725 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5649 -35.5649 -16.5842 -16.5842 -15.1933 -15.1933 -15.1170 -15.1170 -4.9037 -4.9037 -4.7136 -4.7136 3.2538 3.2538 3.7930 3.7930 3.8235 3.8235 4.3930 4.3930 4.5173 4.5173 4.9844 4.9844 9.7932 9.7932 9.8357 9.8357 10.9063 10.9063 11.5172 11.5172 k = 0.2398-0.3497-0.6902 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5645 -35.5645 -16.5857 -16.5857 -15.1954 -15.1954 -15.1187 -15.1187 -4.8827 -4.8827 -4.7154 -4.7154 3.2257 3.2257 3.8051 3.8051 3.8195 3.8195 4.3829 4.3829 4.4672 4.4672 4.9711 4.9711 9.8167 9.8167 9.8609 9.8609 10.9281 10.9281 11.4932 11.4932 k = 0.2460-0.3587-0.7079 ( 9716 PWs) bands (ev): -38.7199 -38.7199 -35.5642 -35.5642 -16.5871 -16.5871 -15.1972 -15.1972 -15.1204 -15.1204 -4.8628 -4.8628 -4.7170 -4.7170 3.2020 3.2020 3.8019 3.8019 3.8212 3.8212 4.3794 4.3794 4.4191 4.4191 4.9623 4.9623 9.8409 9.8409 9.8866 9.8866 10.9531 10.9531 11.4476 11.4476 k = 0.2521-0.3676-0.7256 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5639 -35.5639 -16.5885 -16.5885 -15.1989 -15.1989 -15.1220 -15.1220 -4.8443 -4.8443 -4.7184 -4.7184 3.1826 3.1826 3.7948 3.7948 3.8168 3.8168 4.3623 4.3623 4.3939 4.3939 4.9577 4.9577 9.8656 9.8656 9.9126 9.9126 10.9813 10.9813 11.3835 11.3835 k = 0.2583-0.3766-0.7433 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5636 -35.5636 -16.5897 -16.5897 -15.2003 -15.2003 -15.1237 -15.1237 -4.8270 -4.8270 -4.7197 -4.7197 3.1678 3.1678 3.7870 3.7870 3.8035 3.8035 4.3169 4.3169 4.4056 4.4056 4.9571 4.9571 9.8911 9.8911 9.9389 9.9389 11.0125 11.0125 11.3046 11.3046 k = 0.2644-0.3856-0.7610 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5633 -35.5633 -16.5908 -16.5908 -15.2015 -15.2015 -15.1253 -15.1253 -4.8112 -4.8112 -4.7208 -4.7208 3.1576 3.1576 3.7758 3.7758 3.7851 3.7851 4.2703 4.2703 4.4266 4.4266 4.9605 4.9605 9.9172 9.9172 9.9655 9.9655 11.0460 11.0460 11.2150 11.2150 k = 0.2706-0.3945-0.7787 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5631 -35.5631 -16.5918 -16.5918 -15.2025 -15.2025 -15.1268 -15.1268 -4.7967 -4.7967 -4.7216 -4.7216 3.1521 3.1521 3.7493 3.7493 3.7753 3.7753 4.2244 4.2244 4.4530 4.4530 4.9676 4.9676 9.9439 9.9439 9.9924 9.9924 11.0709 11.0709 11.1285 11.1285 k = 0.2767-0.4035-0.7964 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5628 -35.5628 -16.5927 -16.5927 -15.2033 -15.2033 -15.1283 -15.1283 -4.7838 -4.7838 -4.7223 -4.7223 3.1512 3.1512 3.7146 3.7146 3.7686 3.7686 4.1798 4.1798 4.4831 4.4831 4.9781 4.9781 9.9714 9.9714 10.0196 10.0196 10.9982 10.9982 11.1364 11.1364 k = 0.2829-0.4125-0.8141 ( 9718 PWs) bands (ev): -38.7199 -38.7199 -35.5627 -35.5627 -16.5934 -16.5934 -15.2040 -15.2040 -15.1298 -15.1298 -4.7723 -4.7723 -4.7227 -4.7227 3.1550 3.1550 3.6753 3.6753 3.7626 3.7626 4.1368 4.1368 4.5155 4.5155 4.9917 4.9917 9.9997 9.9997 10.0470 10.0470 10.8899 10.8899 11.1787 11.1787 k = 0.2890-0.4214-0.8318 ( 9712 PWs) bands (ev): -38.7198 -38.7198 -35.5625 -35.5625 -16.5941 -16.5941 -15.2044 -15.2044 -15.1311 -15.1311 -4.7624 -4.7624 -4.7229 -4.7229 3.1635 3.1635 3.6326 3.6326 3.7572 3.7572 4.0955 4.0955 4.5491 4.5491 5.0081 5.0081 10.0288 10.0288 10.0747 10.0747 10.7766 10.7766 11.2260 11.2260 k = 0.2952-0.4304-0.8495 ( 9710 PWs) bands (ev): -38.7198 -38.7198 -35.5623 -35.5623 -16.5947 -16.5947 -15.2048 -15.2048 -15.1324 -15.1324 -4.7541 -4.7541 -4.7227 -4.7227 3.1767 3.1767 3.5875 3.5875 3.7520 3.7520 4.0564 4.0564 4.5831 4.5831 5.0271 5.0271 10.0586 10.0586 10.1027 10.1027 10.6611 10.6611 11.2767 11.2767 k = 0.3013-0.4394-0.8672 ( 9712 PWs) bands (ev): -38.7198 -38.7198 -35.5622 -35.5622 -16.5951 -16.5951 -15.2049 -15.2049 -15.1335 -15.1335 -4.7475 -4.7475 -4.7222 -4.7222 3.1944 3.1944 3.5407 3.5407 3.7468 3.7468 4.0200 4.0200 4.6168 4.6168 5.0482 5.0482 10.0889 10.0889 10.1309 10.1309 10.5451 10.5451 11.3303 11.3303 k = 0.3075-0.4483-0.8849 ( 9710 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5955 -16.5955 -15.2050 -15.2050 -15.1345 -15.1345 -4.7425 -4.7425 -4.7212 -4.7212 3.2166 3.2166 3.4927 3.4927 3.7411 3.7411 3.9869 3.9869 4.6498 4.6498 5.0711 5.0711 10.1191 10.1191 10.1591 10.1591 10.4302 10.4302 11.3866 11.3866 k = 0.3136-0.4573-0.9026 ( 9704 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5958 -16.5958 -15.2050 -15.2050 -15.1354 -15.1354 -4.7390 -4.7390 -4.7200 -4.7200 3.2430 3.2430 3.4441 3.4441 3.7341 3.7341 3.9581 3.9581 4.6817 4.6817 5.0955 5.0955 10.1468 10.1468 10.1854 10.1854 10.3215 10.3215 11.4452 11.4452 k = 0.3198-0.4663-0.9203 ( 9712 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5960 -16.5960 -15.2050 -15.2050 -15.1360 -15.1360 -4.7368 -4.7368 -4.7187 -4.7187 3.2732 3.2732 3.3956 3.3956 3.7248 3.7248 3.9348 3.9348 4.7123 4.7123 5.1211 5.1211 10.1450 10.1450 10.2003 10.2003 10.2559 10.2559 11.5060 11.5060 k = 0.3259-0.4752-0.9380 ( 9716 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5961 -16.5961 -15.2049 -15.2049 -15.1365 -15.1365 -4.7355 -4.7355 -4.7176 -4.7176 3.3028 3.3028 3.3516 3.3516 3.7123 3.7123 3.9179 3.9179 4.7413 4.7413 5.1474 5.1474 10.0574 10.0574 10.2214 10.2214 10.2723 10.2723 11.5687 11.5687 k = 0.3321-0.4842-0.9557 ( 9722 PWs) bands (ev): -38.7198 -38.7198 -35.5619 -35.5619 -16.5961 -16.5961 -15.2049 -15.2049 -15.1367 -15.1367 -4.7349 -4.7349 -4.7170 -4.7170 3.2872 3.2872 3.3571 3.3571 3.6959 3.6959 3.9083 3.9083 4.7685 4.7685 5.1741 5.1741 9.9487 9.9487 10.2483 10.2483 10.3069 10.3069 11.6332 11.6332 k = 0.3382-0.4932-0.9734 ( 9722 PWs) bands (ev): -38.7198 -38.7198 -35.5619 -35.5619 -16.5961 -16.5961 -15.2049 -15.2049 -15.1366 -15.1366 -4.7348 -4.7348 -4.7169 -4.7169 3.2408 3.2408 3.3975 3.3975 3.6760 3.6760 3.9056 3.9056 4.7939 4.7939 5.2009 5.2009 9.8381 9.8381 10.2749 10.2749 10.3465 10.3465 11.6991 11.6991 k = 0.3444-0.5021-0.9911 ( 9732 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5961 -16.5961 -15.2050 -15.2050 -15.1362 -15.1362 -4.7352 -4.7352 -4.7172 -4.7172 3.1924 3.1924 3.4442 3.4442 3.6534 3.6534 3.9092 3.9092 4.8173 4.8173 5.2273 5.2273 9.7281 9.7281 10.3005 10.3005 10.3894 10.3894 11.7663 11.7663 k = 0.6556-0.3472-0.8959 ( 9732 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5961 -16.5961 -15.2050 -15.2050 -15.1362 -15.1362 -4.7352 -4.7352 -4.7172 -4.7172 3.1924 3.1924 3.4442 3.4442 3.6534 3.6534 3.9092 3.9092 4.8173 4.8173 5.2273 5.2273 9.7281 9.7281 10.3005 10.3005 10.3894 10.3894 11.7663 11.7663 k = 0.6497-0.3279-0.8959 ( 9734 PWs) bands (ev): -38.7198 -38.7198 -35.5620 -35.5620 -16.5959 -16.5959 -15.2052 -15.2052 -15.1356 -15.1356 -4.7362 -4.7362 -4.7179 -4.7179 3.1455 3.1455 3.4936 3.4936 3.6297 3.6297 3.9178 3.9178 4.8383 4.8383 5.2523 5.2523 9.6223 9.6223 10.3244 10.3244 10.4337 10.4337 11.8326 11.8326 k = 0.6437-0.3085-0.8959 ( 9726 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5958 -16.5958 -15.2055 -15.2055 -15.1347 -15.1347 -4.7378 -4.7378 -4.7187 -4.7187 3.0990 3.0990 3.5462 3.5462 3.6054 3.6054 3.9308 3.9308 4.8574 4.8574 5.2762 5.2762 9.5182 9.5182 10.3470 10.3470 10.4802 10.4802 11.8990 11.8990 k = 0.6377-0.2892-0.8959 ( 9732 PWs) bands (ev): -38.7198 -38.7198 -35.5621 -35.5621 -16.5956 -16.5956 -15.2059 -15.2059 -15.1336 -15.1336 -4.7403 -4.7403 -4.7194 -4.7194 3.0534 3.0534 3.5787 3.5787 3.6039 3.6039 3.9474 3.9474 4.8746 4.8746 5.2988 5.2988 9.4158 9.4158 10.3684 10.3684 10.5287 10.5287 11.9067 11.9067 k = 0.6317-0.2699-0.8959 ( 9724 PWs) bands (ev): -38.7198 -38.7198 -35.5622 -35.5622 -16.5954 -16.5954 -15.2064 -15.2064 -15.1322 -15.1322 -4.7435 -4.7435 -4.7199 -4.7199 3.0087 3.0087 3.5550 3.5550 3.6619 3.6619 3.9674 3.9674 4.8900 4.8900 5.3197 5.3197 9.3152 9.3152 10.3887 10.3887 10.5789 10.5789 11.8669 11.8669 k = 0.6257-0.2506-0.8959 ( 9722 PWs) bands (ev): -38.7198 -38.7198 -35.5623 -35.5623 -16.5951 -16.5951 -15.2070 -15.2070 -15.1306 -15.1306 -4.7475 -4.7475 -4.7202 -4.7202 2.9652 2.9652 3.5308 3.5308 3.7233 3.7233 3.9903 3.9903 4.9036 4.9036 5.3385 5.3385 9.2166 9.2166 10.4079 10.4079 10.6308 10.6308 11.8335 11.8335 k = 0.6197-0.2313-0.8959 ( 9708 PWs) bands (ev): -38.7198 -38.7198 -35.5624 -35.5624 -16.5948 -16.5948 -15.2077 -15.2077 -15.1287 -15.1287 -4.7522 -4.7522 -4.7203 -4.7203 2.9228 2.9228 3.5072 3.5072 3.7872 3.7872 4.0161 4.0161 4.9156 4.9156 5.3549 5.3549 9.1198 9.1198 10.4262 10.4262 10.6839 10.6839 11.8070 11.8070 k = 0.6137-0.2120-0.8959 ( 9708 PWs) bands (ev): -38.7198 -38.7198 -35.5625 -35.5625 -16.5946 -16.5946 -15.2085 -15.2085 -15.1267 -15.1267 -4.7575 -4.7575 -4.7203 -4.7203 2.8818 2.8818 3.4844 3.4844 3.8531 3.8531 4.0444 4.0444 4.9259 4.9259 5.3687 5.3687 9.0251 9.0251 10.4440 10.4440 10.7382 10.7382 11.7874 11.7874 k = 0.6078-0.1927-0.8959 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5626 -35.5626 -16.5943 -16.5943 -15.2094 -15.2094 -15.1245 -15.1245 -4.7632 -4.7632 -4.7201 -4.7201 2.8422 2.8422 3.4624 3.4624 3.9208 3.9208 4.0751 4.0751 4.9347 4.9347 5.3796 5.3796 8.9324 8.9324 10.4615 10.4615 10.7932 10.7932 11.7743 11.7743 k = 0.6018-0.1734-0.8959 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5627 -35.5627 -16.5940 -16.5940 -15.2104 -15.2104 -15.1222 -15.1222 -4.7692 -4.7692 -4.7199 -4.7199 2.8042 2.8042 3.4415 3.4415 3.9899 3.9899 4.1082 4.1082 4.9421 4.9421 5.3873 5.3873 8.8417 8.8417 10.4794 10.4794 10.8488 10.8488 11.7675 11.7675 k = 0.5958-0.1540-0.8959 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5628 -35.5628 -16.5937 -16.5937 -15.2113 -15.2113 -15.1198 -15.1198 -4.7754 -4.7754 -4.7196 -4.7196 2.7678 2.7678 3.4216 3.4216 4.0600 4.0600 4.1434 4.1434 4.9481 4.9481 5.3916 5.3916 8.7532 8.7532 10.4981 10.4981 10.9045 10.9045 11.7661 11.7661 k = 0.5898-0.1347-0.8959 ( 9720 PWs) bands (ev): -38.7199 -38.7199 -35.5629 -35.5629 -16.5934 -16.5934 -15.2123 -15.2123 -15.1173 -15.1173 -4.7817 -4.7817 -4.7193 -4.7193 2.7332 2.7332 3.4028 3.4028 4.1306 4.1306 4.1807 4.1807 4.9530 4.9530 5.3924 5.3924 8.6670 8.6670 10.5181 10.5181 10.9599 10.9599 11.7693 11.7693 k = 0.5838-0.1154-0.8959 ( 9718 PWs) bands (ev): -38.7199 -38.7199 -35.5630 -35.5630 -16.5931 -16.5931 -15.2133 -15.2133 -15.1149 -15.1149 -4.7880 -4.7880 -4.7190 -4.7190 2.7004 2.7004 3.3850 3.3850 4.2006 4.2006 4.2207 4.2207 4.9568 4.9568 5.3896 5.3896 8.5831 8.5831 10.5403 10.5403 11.0147 11.0147 11.7759 11.7759 k = 0.5778-0.0961-0.8959 ( 9724 PWs) bands (ev): -38.7199 -38.7199 -35.5631 -35.5631 -16.5928 -16.5928 -15.2143 -15.2143 -15.1124 -15.1124 -4.7943 -4.7943 -4.7187 -4.7187 2.6695 2.6695 3.3685 3.3685 4.2572 4.2572 4.2753 4.2753 4.9596 4.9596 5.3831 5.3831 8.5019 8.5019 10.5650 10.5650 11.0683 11.0683 11.7846 11.7846 k = 0.5718-0.0768-0.8959 ( 9726 PWs) bands (ev): -38.7199 -38.7199 -35.5632 -35.5632 -16.5925 -16.5925 -15.2153 -15.2153 -15.1100 -15.1100 -4.8005 -4.8005 -4.7183 -4.7183 2.6405 2.6405 3.3531 3.3531 4.3004 4.3004 4.3441 4.3441 4.9615 4.9615 5.3729 5.3729 8.4235 8.4235 10.5928 10.5928 11.1204 11.1204 11.7936 11.7936 k = 0.5658-0.0575-0.8959 ( 9714 PWs) bands (ev): -38.7199 -38.7199 -35.5634 -35.5634 -16.5923 -16.5923 -15.2162 -15.2162 -15.1077 -15.1077 -4.8064 -4.8064 -4.7180 -4.7180 2.6136 2.6136 3.3389 3.3389 4.3438 4.3438 4.4125 4.4125 4.9626 4.9626 5.3592 5.3592 8.3483 8.3483 10.6241 10.6241 11.1705 11.1705 11.8008 11.8008 k = 0.5599-0.0382-0.8959 ( 9716 PWs) bands (ev): -38.7199 -38.7199 -35.5635 -35.5635 -16.5920 -16.5920 -15.2171 -15.2171 -15.1055 -15.1055 -4.8121 -4.8121 -4.7177 -4.7177 2.5889 2.5889 3.3259 3.3259 4.3880 4.3880 4.4791 4.4791 4.9630 4.9630 5.3420 5.3420 8.2767 8.2767 10.6593 10.6593 11.2180 11.2180 11.8034 11.8034 k = 0.5539-0.0188-0.8959 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5635 -35.5635 -16.5918 -16.5918 -15.2179 -15.2179 -15.1034 -15.1034 -4.8174 -4.8174 -4.7175 -4.7175 2.5663 2.5663 3.3141 3.3141 4.4327 4.4327 4.5432 4.5432 4.9627 4.9627 5.3217 5.3217 8.2091 8.2091 10.6985 10.6985 11.2624 11.2624 11.7981 11.7981 k = 0.5479 0.0005-0.8959 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5636 -35.5636 -16.5916 -16.5916 -15.2187 -15.2187 -15.1015 -15.1015 -4.8223 -4.8223 -4.7172 -4.7172 2.5459 2.5459 3.3035 3.3035 4.4777 4.4777 4.6040 4.6040 4.9619 4.9619 5.2985 5.2985 8.1460 8.1460 10.7421 10.7421 11.3032 11.3032 11.7816 11.7816 k = 0.5419 0.0198-0.8959 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5637 -35.5637 -16.5914 -16.5914 -15.2194 -15.2194 -15.0997 -15.0997 -4.8267 -4.8267 -4.7170 -4.7170 2.5278 2.5278 3.2942 3.2942 4.5224 4.5224 4.6609 4.6609 4.9603 4.9603 5.2731 5.2731 8.0880 8.0880 10.7898 10.7898 11.3399 11.3399 11.7515 11.7515 k = 0.5359 0.0391-0.8959 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5638 -35.5638 -16.5913 -16.5913 -15.2200 -15.2200 -15.0981 -15.0981 -4.8307 -4.8307 -4.7168 -4.7168 2.5121 2.5121 3.2861 3.2861 4.5663 4.5663 4.7131 4.7131 4.9581 4.9581 5.2458 5.2458 8.0359 8.0359 10.8415 10.8415 11.3720 11.3720 11.7076 11.7076 k = 0.5299 0.0584-0.8959 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5638 -35.5638 -16.5912 -16.5912 -15.2205 -15.2205 -15.0968 -15.0968 -4.8341 -4.8341 -4.7166 -4.7166 2.4987 2.4987 3.2792 3.2792 4.6086 4.6086 4.7600 4.7600 4.9550 4.9550 5.2178 5.2178 7.9901 7.9901 10.8970 10.8970 11.3991 11.3991 11.6523 11.6523 k = 0.5239 0.0777-0.8959 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5639 -35.5639 -16.5910 -16.5910 -15.2210 -15.2210 -15.0957 -15.0957 -4.8370 -4.8370 -4.7164 -4.7164 2.4877 2.4877 3.2736 3.2736 4.6481 4.6481 4.8012 4.8012 4.9507 4.9507 5.1901 5.1901 7.9515 7.9515 10.9554 10.9554 11.4205 11.4205 11.5895 11.5895 k = 0.5180 0.0970-0.8959 ( 9698 PWs) bands (ev): -38.7199 -38.7199 -35.5639 -35.5639 -16.5910 -16.5910 -15.2213 -15.2213 -15.0948 -15.0948 -4.8392 -4.8392 -4.7163 -4.7163 2.4791 2.4791 3.2692 3.2692 4.6831 4.6831 4.8363 4.8363 4.9449 4.9449 5.1645 5.1645 7.9207 7.9207 11.0156 11.0156 11.4346 11.4346 11.5254 11.5254 k = 0.5120 0.1163-0.8959 ( 9698 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5909 -16.5909 -15.2216 -15.2216 -15.0941 -15.0941 -4.8408 -4.8408 -4.7163 -4.7163 2.4729 2.4729 3.2660 3.2660 4.7114 4.7114 4.8652 4.8652 4.9369 4.9369 5.1432 5.1432 7.8982 7.8982 11.0746 11.0746 11.4292 11.4292 11.4772 11.4772 k = 0.5060 0.1357-0.8959 ( 9690 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5909 -16.5909 -15.2217 -15.2217 -15.0937 -15.0937 -4.8418 -4.8418 -4.7162 -4.7162 2.4692 2.4692 3.2642 3.2642 4.7303 4.7303 4.8880 4.8880 4.9267 4.9267 5.1288 5.1288 7.8846 7.8846 11.1248 11.1248 11.3895 11.3895 11.4692 11.4692 k = 0.5000 0.1550-0.8959 ( 9692 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2218 -15.2218 -15.0936 -15.0936 -4.8421 -4.8421 -4.7162 -4.7162 2.4680 2.4680 3.2635 3.2635 4.7370 4.7370 4.9003 4.9003 4.9186 4.9186 5.1237 5.1237 7.8800 7.8800 11.1473 11.1473 11.3673 11.3673 11.4697 11.4697 k = 0.5000 0.1550-0.8959 ( 9692 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2218 -15.2218 -15.0936 -15.0936 -4.8421 -4.8421 -4.7162 -4.7162 2.4680 2.4680 3.2635 3.2635 4.7370 4.7370 4.9003 4.9003 4.9186 4.9186 5.1237 5.1237 7.8800 7.8800 11.1473 11.1473 11.3673 11.3673 11.4697 11.4697 k = 0.5156 0.1598-0.8863 ( 9703 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2217 -15.2217 -15.0936 -15.0936 -4.8436 -4.8436 -4.7147 -4.7147 2.4688 2.4688 3.2631 3.2631 4.7333 4.7333 4.8986 4.8986 4.9227 4.9227 5.1238 5.1238 7.8815 7.8815 11.1466 11.1466 11.3674 11.3674 11.4722 11.4722 k = 0.5311 0.1646-0.8768 ( 9709 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2217 -15.2217 -15.0936 -15.0936 -4.8480 -4.8480 -4.7105 -4.7105 2.4711 2.4711 3.2619 3.2619 4.7230 4.7230 4.8940 4.8940 4.9339 4.9339 5.1241 5.1241 7.8862 7.8862 11.1445 11.1445 11.3674 11.3674 11.4796 11.4796 k = 0.5467 0.1694-0.8673 ( 9712 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5908 -16.5908 -15.2216 -15.2216 -15.0936 -15.0936 -4.8546 -4.8546 -4.7040 -4.7040 2.4749 2.4749 3.2600 3.2600 4.7081 4.7081 4.8865 4.8865 4.9501 4.9501 5.1247 5.1247 7.8938 7.8938 11.1415 11.1415 11.3672 11.3672 11.4920 11.4920 k = 0.5623 0.1743-0.8578 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0936 -15.0936 -4.8629 -4.8629 -4.6960 -4.6960 2.4803 2.4803 3.2574 3.2574 4.6903 4.6903 4.8761 4.8761 4.9694 4.9694 5.1256 5.1256 7.9044 7.9044 11.1378 11.1378 11.3666 11.3666 11.5090 11.5090 k = 0.5778 0.1791-0.8483 ( 9703 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5906 -16.5906 -15.2214 -15.2214 -15.0936 -15.0936 -4.8723 -4.8723 -4.6869 -4.6869 2.4872 2.4872 3.2541 3.2541 4.6709 4.6709 4.8629 4.8629 4.9906 4.9906 5.1269 5.1269 7.9179 7.9179 11.1341 11.1341 11.3652 11.3652 11.5303 11.5303 k = 0.5934 0.1839-0.8387 ( 9698 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5905 -16.5905 -15.2212 -15.2212 -15.0936 -15.0936 -4.8825 -4.8825 -4.6772 -4.6772 2.4956 2.4956 3.2504 3.2504 4.6506 4.6506 4.8468 4.8468 5.0126 5.0126 5.1288 5.1288 7.9341 7.9341 11.1306 11.1306 11.3632 11.3632 11.5553 11.5553 k = 0.6089 0.1887-0.8292 ( 9694 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5904 -16.5904 -15.2210 -15.2210 -15.0936 -15.0936 -4.8931 -4.8931 -4.6672 -4.6672 2.5056 2.5056 3.2463 3.2463 4.6299 4.6299 4.8281 4.8281 5.0343 5.0343 5.1318 5.1318 7.9529 7.9529 11.1278 11.1278 11.3605 11.3605 11.5836 11.5836 k = 0.6245 0.1936-0.8197 ( 9684 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5903 -16.5903 -15.2207 -15.2207 -15.0936 -15.0936 -4.9039 -4.9039 -4.6572 -4.6572 2.5170 2.5170 3.2420 3.2420 4.6092 4.6092 4.8068 4.8068 5.0547 5.0547 5.1365 5.1365 7.9741 7.9741 11.1259 11.1259 11.3572 11.3572 11.6146 11.6146 k = 0.6401 0.1984-0.8102 ( 9688 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5901 -16.5901 -15.2204 -15.2204 -15.0936 -15.0936 -4.9147 -4.9147 -4.6472 -4.6472 2.5300 2.5300 3.2376 3.2376 4.5888 4.5888 4.7830 4.7830 5.0720 5.0720 5.1443 5.1443 7.9975 7.9975 11.1251 11.1251 11.3533 11.3533 11.6478 11.6478 k = 0.6556 0.2032-0.8007 ( 9697 PWs) bands (ev): -38.7199 -38.7199 -35.5642 -35.5642 -16.5900 -16.5900 -15.2201 -15.2201 -15.0936 -15.0936 -4.9254 -4.9254 -4.6375 -4.6375 2.5444 2.5444 3.2333 3.2333 4.5688 4.5688 4.7568 4.7568 5.0847 5.0847 5.1566 5.1566 8.0229 8.0229 11.1256 11.1256 11.3489 11.3489 11.6828 11.6828 k = 0.6556 0.2032-0.8007 ( 9697 PWs) bands (ev): -38.7199 -38.7199 -35.5642 -35.5642 -16.5900 -16.5900 -15.2201 -15.2201 -15.0936 -15.0936 -4.9254 -4.9254 -4.6375 -4.6375 2.5444 2.5444 3.2333 3.2333 4.5688 4.5688 4.7568 4.7568 5.0847 5.0847 5.1566 5.1566 8.0229 8.0229 11.1256 11.1256 11.3489 11.3489 11.6828 11.6828 k = 0.6521 0.2021-0.7803 ( 9708 PWs) bands (ev): -38.7199 -38.7199 -35.5643 -35.5643 -16.5894 -16.5894 -15.2189 -15.2189 -15.0936 -15.0936 -4.9311 -4.9311 -4.6379 -4.6379 2.5525 2.5525 3.2225 3.2225 4.5815 4.5815 4.7818 4.7818 5.0851 5.0851 5.1572 5.1572 8.0143 8.0143 11.0650 11.0650 11.3280 11.3280 11.7501 11.7501 k = 0.6486 0.2010-0.7599 ( 9700 PWs) bands (ev): -38.7199 -38.7199 -35.5645 -35.5645 -16.5886 -16.5886 -15.2175 -15.2175 -15.0936 -15.0936 -4.9370 -4.9370 -4.6401 -4.6401 2.5653 2.5653 3.2127 3.2127 4.5953 4.5953 4.8058 4.8058 5.0828 5.0828 5.1605 5.1605 8.0091 8.0091 11.0045 11.0045 11.3002 11.3002 11.8141 11.8141 k = 0.6450 0.1999-0.7396 ( 9706 PWs) bands (ev): -38.7199 -38.7199 -35.5647 -35.5647 -16.5876 -16.5876 -15.2157 -15.2157 -15.0936 -15.0936 -4.9431 -4.9431 -4.6441 -4.6441 2.5827 2.5827 3.2043 3.2043 4.6101 4.6101 4.8286 4.8286 5.0787 5.0787 5.1655 5.1655 8.0075 8.0075 10.9451 10.9451 11.2665 11.2665 11.8718 11.8718 k = 0.6415 0.1988-0.7192 ( 9704 PWs) bands (ev): -38.7199 -38.7199 -35.5649 -35.5649 -16.5865 -16.5865 -15.2135 -15.2135 -15.0935 -15.0935 -4.9492 -4.9492 -4.6500 -4.6500 2.6047 2.6047 3.1973 3.1973 4.6259 4.6259 4.8497 4.8497 5.0737 5.0737 5.1717 5.1717 8.0096 8.0096 10.8873 10.8873 11.2276 11.2276 11.9179 11.9179 k = 0.6380 0.1977-0.6989 ( 9710 PWs) bands (ev): -38.7200 -38.7200 -35.5652 -35.5652 -16.5853 -16.5853 -15.2112 -15.2112 -15.0935 -15.0935 -4.9553 -4.9553 -4.6576 -4.6576 2.6310 2.6310 3.1921 3.1921 4.6427 4.6427 4.8685 4.8685 5.0684 5.0684 5.1786 5.1786 8.0155 8.0155 10.8315 10.8315 11.1843 11.1843 11.9439 11.9439 k = 0.6344 0.1966-0.6785 ( 9702 PWs) bands (ev): -38.7200 -38.7200 -35.5654 -35.5654 -16.5839 -16.5839 -15.2085 -15.2085 -15.0934 -15.0934 -4.9615 -4.9615 -4.6669 -4.6669 2.6615 2.6615 3.1889 3.1889 4.6603 4.6603 4.8843 4.8843 5.0632 5.0632 5.1862 5.1862 8.0252 8.0252 10.7779 10.7779 11.1374 11.1374 11.9434 11.9434 k = 0.6309 0.1955-0.6581 ( 9701 PWs) bands (ev): -38.7200 -38.7200 -35.5658 -35.5658 -16.5823 -16.5823 -15.2056 -15.2056 -15.0933 -15.0933 -4.9677 -4.9677 -4.6779 -4.6779 2.6960 2.6960 3.1878 3.1878 4.6786 4.6786 4.8965 4.8965 5.0585 5.0585 5.1947 5.1947 8.0387 8.0387 10.7267 10.7267 11.0875 11.0875 11.9184 11.9184 k = 0.6273 0.1944-0.6378 ( 9704 PWs) bands (ev): -38.7200 -38.7200 -35.5661 -35.5661 -16.5807 -16.5807 -15.2024 -15.2024 -15.0932 -15.0932 -4.9740 -4.9740 -4.6905 -4.6905 2.7341 2.7341 3.1893 3.1893 4.6975 4.6975 4.9045 4.9045 5.0546 5.0546 5.2045 5.2045 8.0561 8.0561 10.6779 10.6779 11.0354 11.0354 11.8738 11.8738 k = 0.6238 0.1933-0.6174 ( 9706 PWs) bands (ev): -38.7200 -38.7200 -35.5665 -35.5665 -16.5789 -16.5789 -15.1990 -15.1990 -15.0930 -15.0930 -4.9802 -4.9802 -4.7045 -4.7045 2.7756 2.7756 3.1934 3.1934 4.7166 4.7166 4.9080 4.9080 5.0518 5.0518 5.2157 5.2157 8.0773 8.0773 10.6315 10.6315 10.9814 10.9814 11.8147 11.8147 k = 0.6203 0.1922-0.5971 ( 9708 PWs) bands (ev): -38.7200 -38.7200 -35.5669 -35.5669 -16.5770 -16.5770 -15.1954 -15.1954 -15.0927 -15.0927 -4.9864 -4.9864 -4.7200 -4.7200 2.8199 2.8199 3.2006 3.2006 4.7357 4.7357 4.9071 4.9071 5.0502 5.0502 5.2282 5.2282 8.1023 8.1023 10.5876 10.5876 10.9261 10.9261 11.7459 11.7459 k = 0.6167 0.1912-0.5767 ( 9714 PWs) bands (ev): -38.7200 -38.7200 -35.5673 -35.5673 -16.5750 -16.5750 -15.1917 -15.1917 -15.0924 -15.0924 -4.9925 -4.9925 -4.7368 -4.7368 2.8665 2.8665 3.2113 3.2113 4.7544 4.7544 4.9021 4.9021 5.0501 5.0501 5.2418 5.2418 8.1309 8.1309 10.5459 10.5459 10.8700 10.8700 11.6712 11.6712 k = 0.6132 0.1901-0.5563 ( 9706 PWs) bands (ev): -38.7201 -38.7201 -35.5678 -35.5678 -16.5729 -16.5729 -15.1878 -15.1878 -15.0920 -15.0920 -4.9986 -4.9986 -4.7548 -4.7548 2.9147 2.9147 3.2259 3.2259 4.7721 4.7721 4.8937 4.8937 5.0519 5.0519 5.2562 5.2562 8.1630 8.1630 10.5065 10.5065 10.8134 10.8134 11.5935 11.5935 k = 0.6097 0.1890-0.5360 ( 9709 PWs) bands (ev): -38.7201 -38.7201 -35.5683 -35.5683 -16.5708 -16.5708 -15.1838 -15.1838 -15.0915 -15.0915 -5.0047 -5.0047 -4.7738 -4.7738 2.9635 2.9635 3.2453 3.2453 4.7881 4.7881 4.8825 4.8825 5.0561 5.0561 5.2708 5.2708 8.1985 8.1985 10.4690 10.4690 10.7565 10.7565 11.5149 11.5149 k = 0.6061 0.1879-0.5156 ( 9708 PWs) bands (ev): -38.7201 -38.7201 -35.5687 -35.5687 -16.5686 -16.5686 -15.1797 -15.1797 -15.0909 -15.0909 -5.0107 -5.0107 -4.7939 -4.7939 3.0118 3.0118 3.2701 3.2701 4.8017 4.8017 4.8696 4.8696 5.0633 5.0633 5.2851 5.2851 8.2372 8.2372 10.4333 10.4333 10.6996 10.6996 11.4368 11.4368 k = 0.6026 0.1868-0.4952 ( 9711 PWs) bands (ev): -38.7201 -38.7201 -35.5693 -35.5693 -16.5663 -16.5663 -15.1756 -15.1756 -15.0901 -15.0901 -5.0166 -5.0166 -4.8147 -4.8147 3.0584 3.0584 3.3012 3.3012 4.8115 4.8115 4.8564 4.8564 5.0739 5.0739 5.2987 5.2987 8.2788 8.2788 10.3992 10.3992 10.6430 10.6430 11.3603 11.3603 k = 0.5990 0.1857-0.4749 ( 9700 PWs) bands (ev): -38.7201 -38.7201 -35.5698 -35.5698 -16.5640 -16.5640 -15.1714 -15.1714 -15.0891 -15.0891 -5.0225 -5.0225 -4.8362 -4.8362 3.1023 3.1023 3.3391 3.3391 4.8151 4.8151 4.8460 4.8460 5.0883 5.0883 5.3110 5.3110 8.3232 8.3232 10.3665 10.3665 10.5867 10.5867 11.2864 11.2864 k = 0.5955 0.1846-0.4545 ( 9704 PWs) bands (ev): -38.7202 -38.7202 -35.5703 -35.5703 -16.5617 -16.5617 -15.1674 -15.1674 -15.0880 -15.0880 -5.0283 -5.0283 -4.8584 -4.8584 3.1433 3.1433 3.3834 3.3834 4.8093 4.8093 4.8420 4.8420 5.1065 5.1065 5.3218 5.3218 8.3700 8.3700 10.3347 10.3347 10.5310 10.5310 11.2157 11.2157 k = 0.5920 0.1835-0.4342 ( 9703 PWs) bands (ev): -38.7202 -38.7202 -35.5708 -35.5708 -16.5594 -16.5594 -15.1634 -15.1634 -15.0866 -15.0866 -5.0340 -5.0340 -4.8809 -4.8809 3.1816 3.1816 3.4332 3.4332 4.7980 4.7980 4.8418 4.8418 5.1282 5.1282 5.3307 5.3307 8.4189 8.4189 10.3037 10.3037 10.4758 10.4758 11.1488 11.1488 k = 0.5884 0.1824-0.4138 ( 9707 PWs) bands (ev): -38.7202 -38.7202 -35.5714 -35.5714 -16.5570 -16.5570 -15.1595 -15.1595 -15.0851 -15.0851 -5.0397 -5.0397 -4.9037 -4.9037 3.2182 3.2182 3.4868 3.4868 4.7865 4.7865 4.8413 4.8413 5.1529 5.1529 5.3376 5.3376 8.4697 8.4697 10.2730 10.2730 10.4213 10.4213 11.0864 11.0864 k = 0.5849 0.1813-0.3934 ( 9705 PWs) bands (ev): -38.7202 -38.7202 -35.5719 -35.5719 -16.5547 -16.5547 -15.1558 -15.1558 -15.0832 -15.0832 -5.0454 -5.0454 -4.9266 -4.9266 3.2539 3.2539 3.5422 3.5422 4.7772 4.7772 4.8397 4.8397 5.1802 5.1802 5.3422 5.3422 8.5220 8.5220 10.2423 10.2423 10.3675 10.3675 11.0289 11.0289 k = 0.5814 0.1802-0.3731 ( 9708 PWs) bands (ev): -38.7203 -38.7203 -35.5725 -35.5725 -16.5523 -16.5523 -15.1524 -15.1524 -15.0811 -15.0811 -5.0511 -5.0511 -4.9495 -4.9495 3.2895 3.2895 3.5975 3.5975 4.7717 4.7717 4.8369 4.8369 5.2092 5.2092 5.3445 5.3445 8.5754 8.5754 10.2111 10.2111 10.3146 10.3146 10.9768 10.9768 k = 0.5778 0.1791-0.3527 ( 9697 PWs) bands (ev): -38.7203 -38.7203 -35.5730 -35.5730 -16.5500 -16.5500 -15.1492 -15.1492 -15.0787 -15.0787 -5.0569 -5.0569 -4.9720 -4.9720 3.3258 3.3258 3.6508 3.6508 4.7714 4.7714 4.8332 4.8332 5.2392 5.2392 5.3449 5.3449 8.6296 8.6296 10.1790 10.1790 10.2625 10.2625 10.9307 10.9307 k = 0.5743 0.1780-0.3324 ( 9697 PWs) bands (ev): -38.7203 -38.7203 -35.5735 -35.5735 -16.5477 -16.5477 -15.1463 -15.1463 -15.0760 -15.0760 -5.0631 -5.0631 -4.9940 -4.9940 3.3630 3.3630 3.7004 3.7004 4.7773 4.7773 4.8288 4.8288 5.2685 5.2685 5.3446 5.3446 8.6841 8.6841 10.1453 10.1453 10.2115 10.2115 10.8909 10.8909 k = 0.5707 0.1769-0.3120 ( 9693 PWs) bands (ev): -38.7203 -38.7203 -35.5741 -35.5741 -16.5455 -16.5455 -15.1436 -15.1436 -15.0731 -15.0731 -5.0699 -5.0699 -5.0148 -5.0148 3.4014 3.4014 3.7448 3.7448 4.7902 4.7902 4.8248 4.8248 5.2920 5.2920 5.3481 5.3481 8.7386 8.7386 10.1094 10.1094 10.1619 10.1619 10.8577 10.8577 k = 0.5672 0.1758-0.2916 ( 9689 PWs) bands (ev): -38.7203 -38.7203 -35.5746 -35.5746 -16.5433 -16.5433 -15.1413 -15.1413 -15.0699 -15.0699 -5.0783 -5.0783 -5.0336 -5.0336 3.4413 3.4413 3.7826 3.7826 4.8053 4.8053 4.8267 4.8267 5.2999 5.2999 5.3650 5.3650 8.7927 8.7927 10.0709 10.0709 10.1138 10.1138 10.8316 10.8316 k = 0.5637 0.1747-0.2713 ( 9676 PWs) bands (ev): -38.7204 -38.7204 -35.5751 -35.5751 -16.5412 -16.5412 -15.1392 -15.1392 -15.0665 -15.0665 -5.0894 -5.0894 -5.0490 -5.0490 3.4826 3.4826 3.8132 3.8132 4.8063 4.8063 4.8512 4.8512 5.2937 5.2937 5.3937 5.3937 8.8461 8.8461 10.0293 10.0293 10.0673 10.0673 10.8125 10.8125 k = 0.5601 0.1736-0.2509 ( 9676 PWs) bands (ev): -38.7204 -38.7204 -35.5756 -35.5756 -16.5392 -16.5392 -15.1374 -15.1374 -15.0629 -15.0629 -5.1039 -5.1039 -5.0602 -5.0602 3.5253 3.5253 3.8362 3.8362 4.8013 4.8013 4.8904 4.8904 5.2808 5.2808 5.4267 5.4267 8.8984 8.8984 9.9851 9.9851 10.0220 10.0220 10.8006 10.8006 k = 0.5566 0.1725-0.2306 ( 9676 PWs) bands (ev): -38.7204 -38.7204 -35.5761 -35.5761 -16.5372 -16.5372 -15.1358 -15.1358 -15.0592 -15.0592 -5.1208 -5.1208 -5.0682 -5.0682 3.5695 3.5695 3.8522 3.8522 4.7952 4.7952 4.9379 4.9379 5.2644 5.2644 5.4610 5.4610 8.9493 8.9493 9.9393 9.9393 9.9767 9.9767 10.7957 10.7957 k = 0.5531 0.1714-0.2102 ( 9676 PWs) bands (ev): -38.7204 -38.7204 -35.5765 -35.5765 -16.5353 -16.5353 -15.1345 -15.1345 -15.0555 -15.0555 -5.1387 -5.1387 -5.0742 -5.0742 3.6151 3.6151 3.8618 3.8618 4.7889 4.7889 4.9910 4.9910 5.2464 5.2464 5.4958 5.4958 8.9986 8.9986 9.8930 9.8930 9.9309 9.9309 10.7976 10.7976 k = 0.5495 0.1703-0.1898 ( 9675 PWs) bands (ev): -38.7204 -38.7204 -35.5770 -35.5770 -16.5335 -16.5335 -15.1333 -15.1333 -15.0518 -15.0518 -5.1566 -5.1566 -5.0790 -5.0790 3.6619 3.6619 3.8662 3.8662 4.7826 4.7826 5.0448 5.0448 5.2304 5.2304 5.5303 5.5303 9.0459 9.0459 9.8465 9.8465 9.8843 9.8843 10.8057 10.8057 k = 0.5460 0.1692-0.1695 ( 9675 PWs) bands (ev): -38.7205 -38.7205 -35.5774 -35.5774 -16.5318 -16.5318 -15.1323 -15.1323 -15.0481 -15.0481 -5.1741 -5.1741 -5.0832 -5.0832 3.7097 3.7097 3.8665 3.8665 4.7763 4.7763 5.0874 5.0874 5.2272 5.2272 5.5642 5.5642 9.0912 9.0912 9.8003 9.8003 9.8371 9.8371 10.8195 10.8195 k = 0.5424 0.1681-0.1491 ( 9679 PWs) bands (ev): -38.7205 -38.7205 -35.5778 -35.5778 -16.5303 -16.5303 -15.1315 -15.1315 -15.0445 -15.0445 -5.1909 -5.1909 -5.0869 -5.0869 3.7581 3.7581 3.8641 3.8641 4.7702 4.7702 5.0985 5.0985 5.2555 5.2555 5.5973 5.5973 9.1341 9.1341 9.7542 9.7542 9.7901 9.7901 10.8383 10.8383 k = 0.5389 0.1670-0.1288 ( 9680 PWs) bands (ev): -38.7205 -38.7205 -35.5782 -35.5782 -16.5288 -16.5288 -15.1308 -15.1308 -15.0410 -15.0410 -5.2067 -5.2067 -5.0901 -5.0901 3.8054 3.8054 3.8613 3.8613 4.7644 4.7644 5.0814 5.0814 5.3109 5.3109 5.6292 5.6292 9.1744 9.1744 9.7082 9.7082 9.7445 9.7445 10.8615 10.8615 k = 0.5354 0.1659-0.1084 ( 9680 PWs) bands (ev): -38.7205 -38.7205 -35.5785 -35.5785 -16.5274 -16.5274 -15.1301 -15.1301 -15.0377 -15.0377 -5.2215 -5.2215 -5.0930 -5.0930 3.8371 3.8371 3.8733 3.8733 4.7588 4.7588 5.0520 5.0520 5.3761 5.3761 5.6597 5.6597 9.2118 9.2118 9.6621 9.6621 9.7013 9.7013 10.8881 10.8881 k = 0.5318 0.1648-0.0880 ( 9678 PWs) bands (ev): -38.7205 -38.7205 -35.5789 -35.5789 -16.5262 -16.5262 -15.1296 -15.1296 -15.0346 -15.0346 -5.2351 -5.2351 -5.0956 -5.0956 3.8368 3.8368 3.9167 3.9167 4.7536 4.7536 5.0171 5.0171 5.4434 5.4434 5.6886 5.6886 9.2458 9.2458 9.6166 9.6166 9.6614 9.6614 10.9174 10.9174 k = 0.5283 0.1637-0.0677 ( 9682 PWs) bands (ev): -38.7205 -38.7205 -35.5792 -35.5792 -16.5250 -16.5250 -15.1292 -15.1292 -15.0317 -15.0317 -5.2475 -5.2475 -5.0979 -5.0979 3.8302 3.8302 3.9662 3.9662 4.7487 4.7487 4.9791 4.9791 5.5093 5.5093 5.7157 5.7157 9.2755 9.2755 9.5732 9.5732 9.6252 9.6252 10.9485 10.9485 k = 0.5248 0.1626-0.0473 ( 9688 PWs) bands (ev): -38.7205 -38.7205 -35.5794 -35.5794 -16.5240 -16.5240 -15.1288 -15.1288 -15.0291 -15.0291 -5.2585 -5.2585 -5.1000 -5.1000 3.8227 3.8227 4.0162 4.0162 4.7442 4.7442 4.9395 4.9395 5.5714 5.5714 5.7408 5.7408 9.2995 9.2995 9.5342 9.5342 9.5927 9.5927 10.9805 10.9805 k = 0.5212 0.1616-0.0270 ( 9690 PWs) bands (ev): -38.7205 -38.7205 -35.5796 -35.5796 -16.5232 -16.5232 -15.1285 -15.1285 -15.0268 -15.0268 -5.2682 -5.2682 -5.1017 -5.1017 3.8154 3.8154 4.0653 4.0653 4.7402 4.7402 4.8992 4.8992 5.6281 5.6281 5.7640 5.7640 9.3158 9.3158 9.5028 9.5028 9.5641 9.5641 11.0124 11.0124 k = 0.5177 0.1605-0.0066 ( 9698 PWs) bands (ev): -38.7206 -38.7206 -35.5798 -35.5798 -16.5224 -16.5224 -15.1283 -15.1283 -15.0249 -15.0249 -5.2765 -5.2765 -5.1032 -5.1032 3.8087 3.8087 4.1126 4.1126 4.7364 4.7364 4.8596 4.8596 5.6775 5.6775 5.7854 5.7854 9.3217 9.3217 9.4823 9.4823 9.5395 9.5395 11.0433 11.0433 k = 0.5141 0.1594 0.0138 ( 9699 PWs) bands (ev): -38.7206 -38.7206 -35.5800 -35.5800 -16.5218 -16.5218 -15.1281 -15.1281 -15.0232 -15.0232 -5.2833 -5.2833 -5.1044 -5.1044 3.8029 3.8029 4.1566 4.1566 4.7328 4.7328 4.8222 4.8222 5.7179 5.7179 5.8050 5.8050 9.3170 9.3170 9.4738 9.4738 9.5191 9.5191 11.0719 11.0719 k = 0.5106 0.1583 0.0341 ( 9712 PWs) bands (ev): -38.7206 -38.7206 -35.5801 -35.5801 -16.5213 -16.5213 -15.1279 -15.1279 -15.0219 -15.0219 -5.2887 -5.2887 -5.1053 -5.1053 3.7983 3.7983 4.1955 4.1955 4.7289 4.7289 4.7894 4.7894 5.7483 5.7483 5.8229 5.8229 9.3061 9.3061 9.4735 9.4735 9.5030 9.5030 11.0967 11.0967 k = 0.5071 0.1572 0.0545 ( 9717 PWs) bands (ev): -38.7206 -38.7206 -35.5802 -35.5802 -16.5210 -16.5210 -15.1278 -15.1278 -15.0210 -15.0210 -5.2925 -5.2925 -5.1060 -5.1060 3.7948 3.7948 4.2269 4.2269 4.7237 4.7237 4.7647 4.7647 5.7686 5.7686 5.8379 5.8379 9.2947 9.2947 9.4764 9.4764 9.4918 9.4918 11.1158 11.1158 k = 0.5035 0.1561 0.0748 ( 9720 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5208 -16.5208 -15.1278 -15.1278 -15.0204 -15.0204 -5.2948 -5.2948 -5.1064 -5.1064 3.7927 3.7927 4.2477 4.2477 4.7172 4.7172 4.7513 4.7513 5.7799 5.7799 5.8481 5.8481 9.2865 9.2865 9.4782 9.4782 9.4859 9.4859 11.1266 11.1266 k = 0.5000 0.1550 0.0952 ( 9716 PWs) bands (ev): -38.7206 -38.7206 -35.5803 -35.5803 -16.5207 -16.5207 -15.1278 -15.1278 -15.0202 -15.0202 -5.2956 -5.2956 -5.1065 -5.1065 3.7920 3.7920 4.2550 4.2550 4.7139 4.7139 4.7476 4.7476 5.7836 5.7836 5.8517 5.8517 9.2835 9.2835 9.4781 9.4781 9.4848 9.4848 11.1290 11.1290 k = 0.5000-0.7291-0.4479 ( 9714 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2216 -15.2216 -15.0934 -15.0934 -5.0134 -5.0134 -4.5381 -4.5381 2.8266 2.8266 3.5824 3.5824 3.7459 3.7459 4.2930 4.2930 4.9857 4.9857 5.5173 5.5173 8.5771 8.5771 11.2462 11.2462 11.4753 11.4753 11.5791 11.5791 k = 0.5173-0.7205-0.4426 ( 9718 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2216 -15.2216 -15.0934 -15.0934 -5.0131 -5.0131 -4.5385 -4.5385 2.8252 2.8252 3.5673 3.5673 3.7638 3.7638 4.2939 4.2939 4.9863 4.9863 5.5158 5.5158 8.5746 8.5746 11.2476 11.2476 11.4749 11.4749 11.5800 11.5800 k = 0.5346-0.7119-0.4374 ( 9713 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0934 -15.0934 -5.0122 -5.0122 -4.5394 -4.5394 2.8212 2.8212 3.5339 3.5339 3.8058 3.8058 4.2967 4.2967 4.9879 4.9879 5.5114 5.5114 8.5672 8.5672 11.2519 11.2519 11.4734 11.4734 11.5827 11.5827 k = 0.5519-0.7033-0.4321 ( 9709 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0934 -15.0934 -5.0107 -5.0107 -4.5410 -4.5410 2.8145 2.8145 3.4954 3.4954 3.8585 3.8585 4.3013 4.3013 4.9907 4.9907 5.5040 5.5040 8.5549 8.5549 11.2588 11.2588 11.4709 11.4709 11.5877 11.5877 k = 0.5692-0.6947-0.4268 ( 9700 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0934 -15.0934 -5.0087 -5.0087 -4.5433 -4.5433 2.8051 2.8051 3.4573 3.4573 3.9165 3.9165 4.3078 4.3078 4.9946 4.9946 5.4938 5.4938 8.5378 8.5378 11.2677 11.2677 11.4671 11.4671 11.5951 11.5951 k = 0.5865-0.6861-0.4215 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5907 -16.5907 -15.2215 -15.2215 -15.0934 -15.0934 -5.0060 -5.0060 -4.5462 -4.5462 2.7931 2.7931 3.4214 3.4214 3.9775 3.9775 4.3161 4.3161 4.9995 4.9995 5.4809 5.4809 8.5163 8.5163 11.2782 11.2782 11.4617 11.4617 11.6055 11.6055 k = 0.6038-0.6774-0.4162 ( 9704 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5906 -16.5906 -15.2214 -15.2214 -15.0934 -15.0934 -5.0028 -5.0028 -4.5498 -4.5498 2.7787 2.7787 3.3888 3.3888 4.0405 4.0405 4.3262 4.3262 5.0053 5.0053 5.4653 5.4653 8.4905 8.4905 11.2894 11.2894 11.4543 11.4543 11.6195 11.6195 k = 0.6211-0.6688-0.4109 ( 9696 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5906 -16.5906 -15.2214 -15.2214 -15.0934 -15.0934 -4.9990 -4.9990 -4.5539 -4.5539 2.7620 2.7620 3.3598 3.3598 4.1047 4.1047 4.3381 4.3381 5.0121 5.0121 5.4472 5.4472 8.4608 8.4608 11.3005 11.3005 11.4446 11.4446 11.6376 11.6376 k = 0.6383-0.6602-0.4056 ( 9691 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5906 -16.5906 -15.2213 -15.2213 -15.0934 -15.0934 -4.9947 -4.9947 -4.5587 -4.5587 2.7433 2.7433 3.3345 3.3345 4.1695 4.1695 4.3519 4.3519 5.0195 5.0195 5.4268 5.4268 8.4276 8.4276 11.3106 11.3106 11.4320 11.4320 11.6604 11.6604 k = 0.6556-0.6516-0.4003 ( 9689 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5905 -16.5905 -15.2212 -15.2212 -15.0935 -15.0935 -4.9899 -4.9899 -4.5641 -4.5641 2.7231 2.7231 3.3127 3.3127 4.2343 4.2343 4.3677 4.3677 5.0277 5.0277 5.4042 5.4042 8.3913 8.3913 11.3188 11.3188 11.4165 11.4165 11.6877 11.6877 k = 0.6729-0.6430-0.3950 ( 9689 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5905 -16.5905 -15.2211 -15.2211 -15.0935 -15.0935 -4.9845 -4.9845 -4.5701 -4.5701 2.7018 2.7018 3.2943 3.2943 4.2983 4.2983 4.3856 4.3856 5.0364 5.0364 5.3796 5.3796 8.3524 8.3524 11.3238 11.3238 11.3986 11.3986 11.7186 11.7186 k = 0.6902-0.6344-0.3897 ( 9696 PWs) bands (ev): -38.7199 -38.7199 -35.5640 -35.5640 -16.5905 -16.5905 -15.2210 -15.2210 -15.0935 -15.0935 -4.9786 -4.9786 -4.5767 -4.5767 2.6798 2.6798 3.2790 3.2790 4.3595 4.3595 4.4072 4.4072 5.0455 5.0455 5.3532 5.3532 8.3115 8.3115 11.3230 11.3230 11.3805 11.3805 11.7414 11.7414 k = 0.7075-0.6258-0.3845 ( 9691 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5904 -16.5904 -15.2209 -15.2209 -15.0935 -15.0935 -4.9723 -4.9723 -4.5838 -4.5838 2.6577 2.6577 3.2665 3.2665 4.4085 4.4085 4.4414 4.4414 5.0547 5.0547 5.3253 5.3253 8.2691 8.2691 11.3117 11.3117 11.3675 11.3675 11.7310 11.7310 k = 0.7248-0.6172-0.3792 ( 9701 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5903 -16.5903 -15.2208 -15.2208 -15.0935 -15.0935 -4.9654 -4.9654 -4.5915 -4.5915 2.6359 2.6359 3.2564 3.2564 4.4378 4.4378 4.4951 4.4951 5.0639 5.0639 5.2962 5.2962 8.2259 8.2259 11.2888 11.2888 11.3616 11.3616 11.7165 11.7165 k = 0.7421-0.6086-0.3739 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5903 -16.5903 -15.2207 -15.2207 -15.0935 -15.0935 -4.9582 -4.9582 -4.5998 -4.5998 2.6148 2.6148 3.2485 3.2485 4.4627 4.4627 4.5525 4.5525 5.0727 5.0727 5.2662 5.2662 8.1826 8.1826 11.2590 11.2590 11.3591 11.3591 11.7053 11.7053 k = 0.7594-0.6000-0.3686 ( 9702 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5902 -16.5902 -15.2206 -15.2206 -15.0935 -15.0935 -4.9505 -4.9505 -4.6085 -4.6085 2.5948 2.5948 3.2424 3.2424 4.4879 4.4879 4.6084 4.6084 5.0806 5.0806 5.2357 5.2357 8.1399 8.1399 11.2262 11.2262 11.3573 11.3573 11.6971 11.6971 k = 0.7767-0.5913-0.3633 ( 9700 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5901 -16.5901 -15.2204 -15.2204 -15.0936 -15.0936 -4.9425 -4.9425 -4.6178 -4.6178 2.5762 2.5762 3.2380 3.2380 4.5139 4.5139 4.6616 4.6616 5.0868 5.0868 5.2058 5.2058 8.0985 8.0985 11.1924 11.1924 11.3551 11.3551 11.6913 11.6913 k = 0.7940-0.5827-0.3580 ( 9701 PWs) bands (ev): -38.7199 -38.7199 -35.5641 -35.5641 -16.5901 -16.5901 -15.2203 -15.2203 -15.0936 -15.0936 -4.9341 -4.9341 -4.6274 -4.6274 2.5593 2.5593 3.2350 3.2350 4.5409 4.5409 4.7112 4.7112 5.0894 5.0894 5.1781 5.1781 8.0593 8.0593 11.1587 11.1587 11.3524 11.3524 11.6869 11.6869 k = 0.8113-0.5741-0.3527 ( 9697 PWs) bands (ev): -38.7199 -38.7199 -35.5642 -35.5642 -16.5900 -16.5900 -15.2201 -15.2201 -15.0936 -15.0936 -4.9254 -4.9254 -4.6375 -4.6375 2.5444 2.5444 3.2333 3.2333 4.5688 4.5688 4.7568 4.7568 5.0847 5.0847 5.1566 5.1566 8.0229 8.0229 11.1256 11.1256 11.3489 11.3489 11.6828 11.6828 Writing output data file LiYS2.save init_run : 0.39s CPU 0.96s WALL ( 1 calls) electrons : 289.59s CPU 291.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 289.59s CPU 291.26s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 319 calls) cegterg : 250.22s CPU 251.35s WALL ( 362 calls) Called by sum_band: Called by *egterg: h_psi : 241.20s CPU 242.16s WALL ( 6337 calls) s_psi : 3.50s CPU 3.53s WALL ( 6337 calls) g_psi : 0.32s CPU 0.31s WALL ( 5656 calls) cdiaghg : 24.90s CPU 25.34s WALL ( 5975 calls) cegterg:over : 5.27s CPU 5.17s WALL ( 5656 calls) cegterg:upda : 5.51s CPU 5.56s WALL ( 5656 calls) cegterg:last : 2.48s CPU 2.49s WALL ( 1000 calls) cdiaghg:chol : 1.43s CPU 1.52s WALL ( 5975 calls) cdiaghg:inve : 0.77s CPU 0.74s WALL ( 5975 calls) cdiaghg:para : 1.29s CPU 1.47s WALL ( 11950 calls) Called by h_psi: h_psi:vloc : 232.35s CPU 233.39s WALL ( 6337 calls) h_psi:vnl : 8.56s CPU 8.50s WALL ( 6337 calls) add_vuspsi : 4.20s CPU 4.06s WALL ( 6337 calls) General routines calbec : 4.35s CPU 4.42s WALL ( 6337 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 220.70s CPU 221.83s WALL ( 466484 calls) davcio : 0.25s CPU 0.31s WALL ( 638 calls) Parallel routines fft_scatter : 39.69s CPU 40.38s WALL ( 466499 calls) PWSCF : 5m 8.85s CPU 5m37.73s WALL This run was terminated on: 20:53:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=