Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:11:11 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: ./SrH2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 39 11 1221 707 112 Max 57 40 12 1223 722 116 Sum 2051 1435 421 44019 25787 4107 bravais-lattice index = 14 lattice parameter (alat) = 9.8844 a.u. unit-cell volume = 611.0010 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.884359 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.725581 celldm(5)= -0.259831 celldm(6)= -0.014588 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.014588 0.999894 0.000000 ) a(3) = ( -0.259831 -0.729449 0.632765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.014590 0.427446 ) b(2) = ( 0.000000 1.000106 1.152918 ) b(3) = ( 0.000000 0.000000 1.580365 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 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= 390 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( -0.0061465 0.0060575 0.0141729), wk = 0.0025641 k( 3) = ( -0.0122931 0.0121150 0.0283459), wk = 0.0025641 k( 4) = ( -0.0184396 0.0181726 0.0425188), wk = 0.0025641 k( 5) = ( -0.0245862 0.0242301 0.0566917), wk = 0.0025641 k( 6) = ( -0.0307327 0.0302876 0.0708647), wk = 0.0025641 k( 7) = ( -0.0368793 0.0363451 0.0850376), wk = 0.0025641 k( 8) = ( -0.0430258 0.0424027 0.0992105), wk = 0.0025641 k( 9) = ( -0.0491724 0.0484602 0.1133835), wk = 0.0025641 k( 10) = ( -0.0553189 0.0545177 0.1275564), wk = 0.0025641 k( 11) = ( -0.0614655 0.0605752 0.1417293), wk = 0.0025641 k( 12) = ( -0.0676120 0.0666328 0.1559022), wk = 0.0025641 k( 13) = ( -0.0737586 0.0726903 0.1700752), wk = 0.0025641 k( 14) = ( -0.0799051 0.0787478 0.1842481), wk = 0.0025641 k( 15) = ( -0.0860516 0.0848053 0.1984210), wk = 0.0025641 k( 16) = ( -0.0921982 0.0908629 0.2125940), wk = 0.0025641 k( 17) = ( -0.0983447 0.0969204 0.2267669), wk = 0.0025641 k( 18) = ( -0.1044913 0.1029779 0.2409398), wk = 0.0025641 k( 19) = ( -0.1106378 0.1090354 0.2551128), wk = 0.0025641 k( 20) = ( -0.1167844 0.1150929 0.2692857), wk = 0.0025641 k( 21) = ( -0.1229309 0.1211505 0.2834586), wk = 0.0025641 k( 22) = ( -0.1290775 0.1272080 0.2976316), wk = 0.0025641 k( 23) = ( -0.1352240 0.1332655 0.3118045), wk = 0.0025641 k( 24) = ( -0.1413706 0.1393230 0.3259774), wk = 0.0025641 k( 25) = ( -0.1475171 0.1453806 0.3401504), wk = 0.0025641 k( 26) = ( -0.1536636 0.1514381 0.3543233), wk = 0.0025641 k( 27) = ( -0.1598102 0.1574956 0.3684962), wk = 0.0025641 k( 28) = ( -0.1659567 0.1635531 0.3826691), wk = 0.0025641 k( 29) = ( -0.1721033 0.1696107 0.3968421), wk = 0.0025641 k( 30) = ( -0.1782498 0.1756682 0.4110150), wk = 0.0025641 k( 31) = ( -0.1843964 0.1817257 0.4251879), wk = 0.0025641 k( 32) = ( -0.1905429 0.1877832 0.4393609), wk = 0.0025641 k( 33) = ( -0.1966895 0.1938407 0.4535338), wk = 0.0025641 k( 34) = ( -0.2028360 0.1998983 0.4677067), wk = 0.0025641 k( 35) = ( -0.2089825 0.2059558 0.4818796), wk = 0.0025641 k( 36) = ( -0.2151291 0.2120133 0.4960526), wk = 0.0025641 k( 37) = ( -0.2212756 0.2180708 0.5102255), wk = 0.0025641 k( 38) = ( -0.2274222 0.2241284 0.5243984), wk = 0.0025641 k( 39) = ( -0.2335687 0.2301859 0.5385714), wk = 0.0025641 k( 40) = ( -0.2397153 0.2362434 0.5527443), wk = 0.0025641 k( 41) = ( -0.2458618 0.2423009 0.5669172), wk = 0.0025641 k( 42) = ( -0.2520084 0.2483584 0.5810902), wk = 0.0025641 k( 43) = ( -0.2581549 0.2544160 0.5952631), wk = 0.0025641 k( 44) = ( -0.2643015 0.2604735 0.6094360), wk = 0.0025641 k( 45) = ( -0.2704480 0.2665310 0.6236090), wk = 0.0025641 k( 46) = ( -0.2765946 0.2725885 0.6377819), wk = 0.0025641 k( 47) = ( -0.2827411 0.2786461 0.6519548), wk = 0.0025641 k( 48) = ( -0.2888876 0.2847036 0.6661278), wk = 0.0025641 k( 49) = ( -0.2950342 0.2907611 0.6803007), wk = 0.0025641 k( 50) = ( -0.3011807 0.2968186 0.6944736), wk = 0.0025641 k( 51) = ( -0.3073273 0.3028762 0.7086465), wk = 0.0025641 k( 52) = ( -0.3134738 0.3089337 0.7228195), wk = 0.0025641 k( 53) = ( -0.3196204 0.3149912 0.7369924), wk = 0.0025641 k( 54) = ( -0.3196204 0.3149912 0.7369924), wk = 0.0025641 k( 55) = ( -0.3107320 0.3062316 0.7445910), wk = 0.0025641 k( 56) = ( -0.3018437 0.2974720 0.7521895), wk = 0.0025641 k( 57) = ( -0.2929554 0.2887124 0.7597881), wk = 0.0025641 k( 58) = ( -0.2840671 0.2799528 0.7673867), wk = 0.0025641 k( 59) = ( -0.2751787 0.2711932 0.7749852), wk = 0.0025641 k( 60) = ( -0.2662904 0.2624336 0.7825838), wk = 0.0025641 k( 61) = ( -0.2574021 0.2536740 0.7901824), wk = 0.0025641 k( 62) = ( -0.2574021 0.2536740 0.7901824), wk = 0.0025641 k( 63) = ( -0.2457020 0.2421434 0.7901824), wk = 0.0025641 k( 64) = ( -0.2340019 0.2306128 0.7901824), wk = 0.0025641 k( 65) = ( -0.2223018 0.2190821 0.7901824), wk = 0.0025641 k( 66) = ( -0.2106017 0.2075515 0.7901824), wk = 0.0025641 k( 67) = ( -0.1989016 0.1960209 0.7901824), wk = 0.0025641 k( 68) = ( -0.1872015 0.1844902 0.7901824), wk = 0.0025641 k( 69) = ( -0.1755014 0.1729596 0.7901824), wk = 0.0025641 k( 70) = ( -0.1638013 0.1614289 0.7901824), wk = 0.0025641 k( 71) = ( -0.1521012 0.1498983 0.7901824), wk = 0.0025641 k( 72) = ( -0.1404011 0.1383677 0.7901824), wk = 0.0025641 k( 73) = ( -0.1287010 0.1268370 0.7901824), wk = 0.0025641 k( 74) = ( -0.1170010 0.1153064 0.7901824), wk = 0.0025641 k( 75) = ( -0.1053009 0.1037757 0.7901824), wk = 0.0025641 k( 76) = ( -0.0936008 0.0922451 0.7901824), wk = 0.0025641 k( 77) = ( -0.0819007 0.0807145 0.7901824), wk = 0.0025641 k( 78) = ( -0.0702006 0.0691838 0.7901824), wk = 0.0025641 k( 79) = ( -0.0585005 0.0576532 0.7901824), wk = 0.0025641 k( 80) = ( -0.0468004 0.0461226 0.7901824), wk = 0.0025641 k( 81) = ( -0.0351003 0.0345919 0.7901824), wk = 0.0025641 k( 82) = ( -0.0234002 0.0230613 0.7901824), wk = 0.0025641 k( 83) = ( -0.0117001 0.0115306 0.7901824), wk = 0.0025641 k( 84) = ( 0.0000000 0.0000000 0.7901824), wk = 0.0025641 k( 85) = ( 0.0000000 0.0000000 0.7901824), wk = 0.0025641 k( 86) = ( 0.0113636 0.0115306 0.7901824), wk = 0.0025641 k( 87) = ( 0.0227273 0.0230613 0.7901824), wk = 0.0025641 k( 88) = ( 0.0340909 0.0345919 0.7901824), wk = 0.0025641 k( 89) = ( 0.0454546 0.0461226 0.7901824), wk = 0.0025641 k( 90) = ( 0.0568182 0.0576532 0.7901824), wk = 0.0025641 k( 91) = ( 0.0681818 0.0691838 0.7901824), wk = 0.0025641 k( 92) = ( 0.0795455 0.0807145 0.7901824), wk = 0.0025641 k( 93) = ( 0.0909091 0.0922451 0.7901824), wk = 0.0025641 k( 94) = ( 0.1022727 0.1037757 0.7901824), wk = 0.0025641 k( 95) = ( 0.1136364 0.1153064 0.7901824), wk = 0.0025641 k( 96) = ( 0.1250000 0.1268370 0.7901824), wk = 0.0025641 k( 97) = ( 0.1363636 0.1383677 0.7901824), wk = 0.0025641 k( 98) = ( 0.1477273 0.1498983 0.7901824), wk = 0.0025641 k( 99) = ( 0.1590909 0.1614289 0.7901824), wk = 0.0025641 k( 100) = ( 0.1704546 0.1729596 0.7901824), wk = 0.0025641 k( 101) = ( 0.1818182 0.1844902 0.7901824), wk = 0.0025641 k( 102) = ( 0.1931818 0.1960209 0.7901824), wk = 0.0025641 k( 103) = ( 0.2045454 0.2075515 0.7901824), wk = 0.0025641 k( 104) = ( 0.2159091 0.2190821 0.7901824), wk = 0.0025641 k( 105) = ( 0.2272727 0.2306128 0.7901824), wk = 0.0025641 k( 106) = ( 0.2386364 0.2421434 0.7901824), wk = 0.0025641 k( 107) = ( 0.2500000 0.2536740 0.7901824), wk = 0.0025641 k( 108) = ( 0.2500000 0.2536740 0.7901824), wk = 0.0025641 k( 109) = ( 0.2400000 0.2635292 0.7816334), wk = 0.0025641 k( 110) = ( 0.2300000 0.2733844 0.7730845), wk = 0.0025641 k( 111) = ( 0.2200000 0.2832395 0.7645356), wk = 0.0025641 k( 112) = ( 0.2100000 0.2930947 0.7559867), wk = 0.0025641 k( 113) = ( 0.2000000 0.3029499 0.7474377), wk = 0.0025641 k( 114) = ( 0.1900000 0.3128050 0.7388888), wk = 0.0025641 k( 115) = ( 0.1800000 0.3226602 0.7303399), wk = 0.0025641 k( 116) = ( 0.1700000 0.3325154 0.7217910), wk = 0.0025641 k( 117) = ( 0.1600000 0.3423705 0.7132420), wk = 0.0025641 k( 118) = ( 0.1500000 0.3522257 0.7046931), wk = 0.0025641 k( 119) = ( 0.1400000 0.3620809 0.6961442), wk = 0.0025641 k( 120) = ( 0.1300000 0.3719360 0.6875952), wk = 0.0025641 k( 121) = ( 0.1200000 0.3817912 0.6790463), wk = 0.0025641 k( 122) = ( 0.1100000 0.3916464 0.6704974), wk = 0.0025641 k( 123) = ( 0.1000000 0.4015015 0.6619485), wk = 0.0025641 k( 124) = ( 0.0900000 0.4113567 0.6533995), wk = 0.0025641 k( 125) = ( 0.0800000 0.4212119 0.6448506), wk = 0.0025641 k( 126) = ( 0.0700000 0.4310670 0.6363017), wk = 0.0025641 k( 127) = ( 0.0600000 0.4409222 0.6277528), wk = 0.0025641 k( 128) = ( 0.0500000 0.4507774 0.6192038), wk = 0.0025641 k( 129) = ( 0.0400000 0.4606325 0.6106549), wk = 0.0025641 k( 130) = ( 0.0300000 0.4704877 0.6021060), wk = 0.0025641 k( 131) = ( 0.0200000 0.4803429 0.5935570), wk = 0.0025641 k( 132) = ( 0.0100000 0.4901980 0.5850081), wk = 0.0025641 k( 133) = ( 0.0000000 0.5000532 0.5764592), wk = 0.0025641 k( 134) = ( 0.0000000 0.5000532 0.5764592), wk = 0.0025641 k( 135) = ( 0.0127848 0.5074557 0.5700378), wk = 0.0025641 k( 136) = ( 0.0255696 0.5148582 0.5636165), wk = 0.0025641 k( 137) = ( 0.0383544 0.5222606 0.5571952), wk = 0.0025641 k( 138) = ( 0.0511393 0.5296631 0.5507739), wk = 0.0025641 k( 139) = ( 0.0639241 0.5370656 0.5443525), wk = 0.0025641 k( 140) = ( 0.0767089 0.5444681 0.5379312), wk = 0.0025641 k( 141) = ( 0.0894937 0.5518706 0.5315099), wk = 0.0025641 k( 142) = ( 0.1022785 0.5592731 0.5250886), wk = 0.0025641 k( 143) = ( 0.1150633 0.5666755 0.5186672), wk = 0.0025641 k( 144) = ( 0.1278481 0.5740780 0.5122459), wk = 0.0025641 k( 145) = ( 0.1406330 0.5814805 0.5058246), wk = 0.0025641 k( 146) = ( 0.1534178 0.5888830 0.4994032), wk = 0.0025641 k( 147) = ( 0.1662026 0.5962855 0.4929819), wk = 0.0025641 k( 148) = ( 0.1789874 0.6036879 0.4865606), wk = 0.0025641 k( 149) = ( 0.1917722 0.6110904 0.4801392), wk = 0.0025641 k( 150) = ( 0.2045570 0.6184929 0.4737179), wk = 0.0025641 k( 151) = ( 0.2173419 0.6258954 0.4672966), wk = 0.0025641 k( 152) = ( 0.2301267 0.6332979 0.4608753), wk = 0.0025641 k( 153) = ( 0.2429115 0.6407003 0.4544539), wk = 0.0025641 k( 154) = ( 0.2556963 0.6481028 0.4480326), wk = 0.0025641 k( 155) = ( 0.2684811 0.6555053 0.4416113), wk = 0.0025641 k( 156) = ( 0.2812659 0.6629078 0.4351900), wk = 0.0025641 k( 157) = ( 0.2940508 0.6703103 0.4287686), wk = 0.0025641 k( 158) = ( 0.3068356 0.6777127 0.4223473), wk = 0.0025641 k( 159) = ( 0.3196204 0.6851152 0.4159260), wk = 0.0025641 k( 160) = ( 0.3196204 0.6851152 0.4159260), wk = 0.0025641 k( 161) = ( 0.3256330 0.6791896 0.4020618), wk = 0.0025641 k( 162) = ( 0.3316457 0.6732641 0.3881976), wk = 0.0025641 k( 163) = ( 0.3376583 0.6673385 0.3743334), wk = 0.0025641 k( 164) = ( 0.3436710 0.6614129 0.3604692), wk = 0.0025641 k( 165) = ( 0.3496837 0.6554874 0.3466050), wk = 0.0025641 k( 166) = ( 0.3556963 0.6495618 0.3327408), wk = 0.0025641 k( 167) = ( 0.3617090 0.6436362 0.3188766), wk = 0.0025641 k( 168) = ( 0.3677216 0.6377107 0.3050124), wk = 0.0025641 k( 169) = ( 0.3737343 0.6317851 0.2911482), wk = 0.0025641 k( 170) = ( 0.3797469 0.6258595 0.2772840), wk = 0.0025641 k( 171) = ( 0.3857596 0.6199339 0.2634198), wk = 0.0025641 k( 172) = ( 0.3917722 0.6140084 0.2495556), wk = 0.0025641 k( 173) = ( 0.3977849 0.6080828 0.2356914), wk = 0.0025641 k( 174) = ( 0.4037975 0.6021572 0.2218272), wk = 0.0025641 k( 175) = ( 0.4098102 0.5962317 0.2079630), wk = 0.0025641 k( 176) = ( 0.4158228 0.5903061 0.1940988), wk = 0.0025641 k( 177) = ( 0.4218355 0.5843805 0.1802346), wk = 0.0025641 k( 178) = ( 0.4278481 0.5784549 0.1663704), wk = 0.0025641 k( 179) = ( 0.4338608 0.5725294 0.1525062), wk = 0.0025641 k( 180) = ( 0.4398735 0.5666038 0.1386420), wk = 0.0025641 k( 181) = ( 0.4458861 0.5606782 0.1247778), wk = 0.0025641 k( 182) = ( 0.4518988 0.5547527 0.1109136), wk = 0.0025641 k( 183) = ( 0.4579114 0.5488271 0.0970494), wk = 0.0025641 k( 184) = ( 0.4639241 0.5429015 0.0831852), wk = 0.0025641 k( 185) = ( 0.4699367 0.5369759 0.0693210), wk = 0.0025641 k( 186) = ( 0.4759494 0.5310504 0.0554568), wk = 0.0025641 k( 187) = ( 0.4819620 0.5251248 0.0415926), wk = 0.0025641 k( 188) = ( 0.4879747 0.5191992 0.0277284), wk = 0.0025641 k( 189) = ( 0.4939873 0.5132737 0.0138642), wk = 0.0025641 k( 190) = ( 0.5000000 0.5073481 -0.0000000), wk = 0.0025641 k( 191) = ( 0.5000000 0.5073481 -0.0000000), wk = 0.0025641 k( 192) = ( 0.4883721 0.4955493 -0.0000000), wk = 0.0025641 k( 193) = ( 0.4767442 0.4837505 -0.0000000), wk = 0.0025641 k( 194) = ( 0.4651163 0.4719517 -0.0000000), wk = 0.0025641 k( 195) = ( 0.4534884 0.4601529 -0.0000000), wk = 0.0025641 k( 196) = ( 0.4418605 0.4483541 -0.0000000), wk = 0.0025641 k( 197) = ( 0.4302326 0.4365553 -0.0000000), wk = 0.0025641 k( 198) = ( 0.4186047 0.4247565 -0.0000000), wk = 0.0025641 k( 199) = ( 0.4069767 0.4129577 -0.0000000), wk = 0.0025641 k( 200) = ( 0.3953488 0.4011590 -0.0000000), wk = 0.0025641 k( 201) = ( 0.3837209 0.3893602 -0.0000000), wk = 0.0025641 k( 202) = ( 0.3720930 0.3775614 -0.0000000), wk = 0.0025641 k( 203) = ( 0.3604651 0.3657626 -0.0000000), wk = 0.0025641 k( 204) = ( 0.3488372 0.3539638 -0.0000000), wk = 0.0025641 k( 205) = ( 0.3372093 0.3421650 -0.0000000), wk = 0.0025641 k( 206) = ( 0.3255814 0.3303662 -0.0000000), wk = 0.0025641 k( 207) = ( 0.3139535 0.3185674 -0.0000000), wk = 0.0025641 k( 208) = ( 0.3023256 0.3067686 -0.0000000), wk = 0.0025641 k( 209) = ( 0.2906977 0.2949698 -0.0000000), wk = 0.0025641 k( 210) = ( 0.2790698 0.2831710 -0.0000000), wk = 0.0025641 k( 211) = ( 0.2674419 0.2713722 -0.0000000), wk = 0.0025641 k( 212) = ( 0.2558140 0.2595734 -0.0000000), wk = 0.0025641 k( 213) = ( 0.2441860 0.2477747 -0.0000000), wk = 0.0025641 k( 214) = ( 0.2325581 0.2359759 -0.0000000), wk = 0.0025641 k( 215) = ( 0.2209302 0.2241771 -0.0000000), wk = 0.0025641 k( 216) = ( 0.2093023 0.2123783 -0.0000000), wk = 0.0025641 k( 217) = ( 0.1976744 0.2005795 -0.0000000), wk = 0.0025641 k( 218) = ( 0.1860465 0.1887807 -0.0000000), wk = 0.0025641 k( 219) = ( 0.1744186 0.1769819 -0.0000000), wk = 0.0025641 k( 220) = ( 0.1627907 0.1651831 -0.0000000), wk = 0.0025641 k( 221) = ( 0.1511628 0.1533843 -0.0000000), wk = 0.0025641 k( 222) = ( 0.1395349 0.1415855 -0.0000000), wk = 0.0025641 k( 223) = ( 0.1279070 0.1297867 -0.0000000), wk = 0.0025641 k( 224) = ( 0.1162791 0.1179879 -0.0000000), wk = 0.0025641 k( 225) = ( 0.1046512 0.1061891 -0.0000000), wk = 0.0025641 k( 226) = ( 0.0930233 0.0943903 -0.0000000), wk = 0.0025641 k( 227) = ( 0.0813954 0.0825916 -0.0000000), wk = 0.0025641 k( 228) = ( 0.0697674 0.0707928 -0.0000000), wk = 0.0025641 k( 229) = ( 0.0581395 0.0589940 -0.0000000), wk = 0.0025641 k( 230) = ( 0.0465116 0.0471952 -0.0000000), wk = 0.0025641 k( 231) = ( 0.0348837 0.0353964 -0.0000000), wk = 0.0025641 k( 232) = ( 0.0232558 0.0235976 -0.0000000), wk = 0.0025641 k( 233) = ( 0.0116279 0.0117988 -0.0000000), wk = 0.0025641 k( 234) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 235) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 236) = ( 0.0099496 -0.0098055 0.0085058), wk = 0.0025641 k( 237) = ( 0.0198992 -0.0196110 0.0170117), wk = 0.0025641 k( 238) = ( 0.0298488 -0.0294164 0.0255175), wk = 0.0025641 k( 239) = ( 0.0397983 -0.0392219 0.0340233), wk = 0.0025641 k( 240) = ( 0.0497479 -0.0490274 0.0425291), wk = 0.0025641 k( 241) = ( 0.0596975 -0.0588329 0.0510350), wk = 0.0025641 k( 242) = ( 0.0696471 -0.0686384 0.0595408), wk = 0.0025641 k( 243) = ( 0.0795967 -0.0784438 0.0680466), wk = 0.0025641 k( 244) = ( 0.0895463 -0.0882493 0.0765524), wk = 0.0025641 k( 245) = ( 0.0994958 -0.0980548 0.0850583), wk = 0.0025641 k( 246) = ( 0.1094454 -0.1078603 0.0935641), wk = 0.0025641 k( 247) = ( 0.1193950 -0.1176658 0.1020699), wk = 0.0025641 k( 248) = ( 0.1293446 -0.1274713 0.1105758), wk = 0.0025641 k( 249) = ( 0.1392942 -0.1372767 0.1190816), wk = 0.0025641 k( 250) = ( 0.1492438 -0.1470822 0.1275874), wk = 0.0025641 k( 251) = ( 0.1591934 -0.1568877 0.1360932), wk = 0.0025641 k( 252) = ( 0.1691429 -0.1666932 0.1445991), wk = 0.0025641 k( 253) = ( 0.1790925 -0.1764987 0.1531049), wk = 0.0025641 k( 254) = ( 0.1890421 -0.1863041 0.1616107), wk = 0.0025641 k( 255) = ( 0.1989917 -0.1961096 0.1701166), wk = 0.0025641 k( 256) = ( 0.2089413 -0.2059151 0.1786224), wk = 0.0025641 k( 257) = ( 0.2188909 -0.2157206 0.1871282), wk = 0.0025641 k( 258) = ( 0.2288404 -0.2255261 0.1956340), wk = 0.0025641 k( 259) = ( 0.2387900 -0.2353315 0.2041399), wk = 0.0025641 k( 260) = ( 0.2487396 -0.2451370 0.2126457), wk = 0.0025641 k( 261) = ( 0.2586892 -0.2549425 0.2211515), wk = 0.0025641 k( 262) = ( 0.2686388 -0.2647480 0.2296573), wk = 0.0025641 k( 263) = ( 0.2785884 -0.2745535 0.2381632), wk = 0.0025641 k( 264) = ( 0.2885379 -0.2843590 0.2466690), wk = 0.0025641 k( 265) = ( 0.2984875 -0.2941644 0.2551748), wk = 0.0025641 k( 266) = ( 0.3084371 -0.3039699 0.2636807), wk = 0.0025641 k( 267) = ( 0.3183867 -0.3137754 0.2721865), wk = 0.0025641 k( 268) = ( 0.3283363 -0.3235809 0.2806923), wk = 0.0025641 k( 269) = ( 0.3382859 -0.3333864 0.2891981), wk = 0.0025641 k( 270) = ( 0.3482355 -0.3431918 0.2977040), wk = 0.0025641 k( 271) = ( 0.3581850 -0.3529973 0.3062098), wk = 0.0025641 k( 272) = ( 0.3681346 -0.3628028 0.3147156), wk = 0.0025641 k( 273) = ( 0.3780842 -0.3726083 0.3232214), wk = 0.0025641 k( 274) = ( 0.3880338 -0.3824138 0.3317273), wk = 0.0025641 k( 275) = ( 0.3979834 -0.3922192 0.3402331), wk = 0.0025641 k( 276) = ( 0.4079330 -0.4020247 0.3487389), wk = 0.0025641 k( 277) = ( 0.4178825 -0.4118302 0.3572447), wk = 0.0025641 k( 278) = ( 0.4278321 -0.4216357 0.3657506), wk = 0.0025641 k( 279) = ( 0.4377817 -0.4314412 0.3742564), wk = 0.0025641 k( 280) = ( 0.4377817 -0.4314412 0.3742564), wk = 0.0025641 k( 281) = ( 0.4399272 -0.4163123 0.3687208), wk = 0.0025641 k( 282) = ( 0.4420726 -0.4011835 0.3631852), wk = 0.0025641 k( 283) = ( 0.4442181 -0.3860547 0.3576495), wk = 0.0025641 k( 284) = ( 0.4463635 -0.3709259 0.3521139), wk = 0.0025641 k( 285) = ( 0.4485090 -0.3557970 0.3465783), wk = 0.0025641 k( 286) = ( 0.4506545 -0.3406682 0.3410426), wk = 0.0025641 k( 287) = ( 0.4527999 -0.3255394 0.3355070), wk = 0.0025641 k( 288) = ( 0.4549454 -0.3104105 0.3299714), wk = 0.0025641 k( 289) = ( 0.4570908 -0.2952817 0.3244358), wk = 0.0025641 k( 290) = ( 0.4592363 -0.2801529 0.3189001), wk = 0.0025641 k( 291) = ( 0.4613817 -0.2650240 0.3133645), wk = 0.0025641 k( 292) = ( 0.4635272 -0.2498952 0.3078289), wk = 0.0025641 k( 293) = ( 0.4656727 -0.2347664 0.3022932), wk = 0.0025641 k( 294) = ( 0.4678181 -0.2196376 0.2967576), wk = 0.0025641 k( 295) = ( 0.4699636 -0.2045087 0.2912220), wk = 0.0025641 k( 296) = ( 0.4721090 -0.1893799 0.2856863), wk = 0.0025641 k( 297) = ( 0.4742545 -0.1742511 0.2801507), wk = 0.0025641 k( 298) = ( 0.4764000 -0.1591222 0.2746151), wk = 0.0025641 k( 299) = ( 0.4785454 -0.1439934 0.2690795), wk = 0.0025641 k( 300) = ( 0.4806909 -0.1288646 0.2635438), wk = 0.0025641 k( 301) = ( 0.4828363 -0.1137358 0.2580082), wk = 0.0025641 k( 302) = ( 0.4849818 -0.0986069 0.2524726), wk = 0.0025641 k( 303) = ( 0.4871273 -0.0834781 0.2469370), wk = 0.0025641 k( 304) = ( 0.4892727 -0.0683493 0.2414013), wk = 0.0025641 k( 305) = ( 0.4914182 -0.0532204 0.2358657), wk = 0.0025641 k( 306) = ( 0.4935636 -0.0380916 0.2303301), wk = 0.0025641 k( 307) = ( 0.4957091 -0.0229628 0.2247944), wk = 0.0025641 k( 308) = ( 0.4978545 -0.0078339 0.2192588), wk = 0.0025641 k( 309) = ( 0.5000000 0.0072949 0.2137232), wk = 0.0025641 k( 310) = ( 0.5000000 0.0072949 0.2137232), wk = 0.0025641 k( 311) = ( 0.4939024 0.0133041 0.2277832), wk = 0.0025641 k( 312) = ( 0.4878049 0.0193134 0.2418431), wk = 0.0025641 k( 313) = ( 0.4817073 0.0253226 0.2559031), wk = 0.0025641 k( 314) = ( 0.4756098 0.0313319 0.2699631), wk = 0.0025641 k( 315) = ( 0.4695122 0.0373411 0.2840231), wk = 0.0025641 k( 316) = ( 0.4634146 0.0433504 0.2980831), wk = 0.0025641 k( 317) = ( 0.4573171 0.0493596 0.3121431), wk = 0.0025641 k( 318) = ( 0.4512195 0.0553689 0.3262030), wk = 0.0025641 k( 319) = ( 0.4451219 0.0613781 0.3402630), wk = 0.0025641 k( 320) = ( 0.4390244 0.0673874 0.3543230), wk = 0.0025641 k( 321) = ( 0.4329268 0.0733966 0.3683830), wk = 0.0025641 k( 322) = ( 0.4268293 0.0794059 0.3824429), wk = 0.0025641 k( 323) = ( 0.4207317 0.0854151 0.3965029), wk = 0.0025641 k( 324) = ( 0.4146341 0.0914243 0.4105629), wk = 0.0025641 k( 325) = ( 0.4085366 0.0974336 0.4246229), wk = 0.0025641 k( 326) = ( 0.4024390 0.1034429 0.4386829), wk = 0.0025641 k( 327) = ( 0.3963415 0.1094521 0.4527429), wk = 0.0025641 k( 328) = ( 0.3902439 0.1154613 0.4668028), wk = 0.0025641 k( 329) = ( 0.3841463 0.1214706 0.4808628), wk = 0.0025641 k( 330) = ( 0.3780488 0.1274798 0.4949228), wk = 0.0025641 k( 331) = ( 0.3719512 0.1334891 0.5089828), wk = 0.0025641 k( 332) = ( 0.3658537 0.1394983 0.5230427), wk = 0.0025641 k( 333) = ( 0.3597561 0.1455076 0.5371027), wk = 0.0025641 k( 334) = ( 0.3536585 0.1515168 0.5511627), wk = 0.0025641 k( 335) = ( 0.3475610 0.1575261 0.5652227), wk = 0.0025641 k( 336) = ( 0.3414634 0.1635353 0.5792827), wk = 0.0025641 k( 337) = ( 0.3353659 0.1695446 0.5933427), wk = 0.0025641 k( 338) = ( 0.3292683 0.1755538 0.6074026), wk = 0.0025641 k( 339) = ( 0.3231707 0.1815631 0.6214626), wk = 0.0025641 k( 340) = ( 0.3170732 0.1875723 0.6355226), wk = 0.0025641 k( 341) = ( 0.3109756 0.1935816 0.6495826), wk = 0.0025641 k( 342) = ( 0.3048781 0.1995908 0.6636425), wk = 0.0025641 k( 343) = ( 0.2987805 0.2056001 0.6777025), wk = 0.0025641 k( 344) = ( 0.2926829 0.2116093 0.6917625), wk = 0.0025641 k( 345) = ( 0.2865854 0.2176186 0.7058225), wk = 0.0025641 k( 346) = ( 0.2804878 0.2236278 0.7198825), wk = 0.0025641 k( 347) = ( 0.2743902 0.2296371 0.7339425), wk = 0.0025641 k( 348) = ( 0.2682927 0.2356463 0.7480024), wk = 0.0025641 k( 349) = ( 0.2621951 0.2416556 0.7620624), wk = 0.0025641 k( 350) = ( 0.2560976 0.2476648 0.7761224), wk = 0.0025641 k( 351) = ( 0.2500000 0.2536740 0.7901824), wk = 0.0025641 k( 352) = ( 0.2574021 -0.2536740 0.7901824), wk = 0.0025641 k( 353) = ( 0.2634147 -0.2595996 0.7763182), wk = 0.0025641 k( 354) = ( 0.2694274 -0.2655252 0.7624540), wk = 0.0025641 k( 355) = ( 0.2754400 -0.2714508 0.7485898), wk = 0.0025641 k( 356) = ( 0.2814527 -0.2773763 0.7347256), wk = 0.0025641 k( 357) = ( 0.2874654 -0.2833019 0.7208614), wk = 0.0025641 k( 358) = ( 0.2934780 -0.2892275 0.7069972), wk = 0.0025641 k( 359) = ( 0.2994907 -0.2951530 0.6931330), wk = 0.0025641 k( 360) = ( 0.3055033 -0.3010786 0.6792688), wk = 0.0025641 k( 361) = ( 0.3115160 -0.3070042 0.6654046), wk = 0.0025641 k( 362) = ( 0.3175286 -0.3129298 0.6515404), wk = 0.0025641 k( 363) = ( 0.3235413 -0.3188553 0.6376762), wk = 0.0025641 k( 364) = ( 0.3295539 -0.3247809 0.6238120), wk = 0.0025641 k( 365) = ( 0.3355666 -0.3307065 0.6099478), wk = 0.0025641 k( 366) = ( 0.3415793 -0.3366320 0.5960836), wk = 0.0025641 k( 367) = ( 0.3475919 -0.3425576 0.5822194), wk = 0.0025641 k( 368) = ( 0.3536046 -0.3484832 0.5683552), wk = 0.0025641 k( 369) = ( 0.3596172 -0.3544088 0.5544910), wk = 0.0025641 k( 370) = ( 0.3656299 -0.3603343 0.5406268), wk = 0.0025641 k( 371) = ( 0.3716425 -0.3662599 0.5267626), wk = 0.0025641 k( 372) = ( 0.3776552 -0.3721855 0.5128984), wk = 0.0025641 k( 373) = ( 0.3836678 -0.3781110 0.4990342), wk = 0.0025641 k( 374) = ( 0.3896805 -0.3840366 0.4851700), wk = 0.0025641 k( 375) = ( 0.3956931 -0.3899622 0.4713058), wk = 0.0025641 k( 376) = ( 0.4017058 -0.3958877 0.4574416), wk = 0.0025641 k( 377) = ( 0.4077184 -0.4018133 0.4435774), wk = 0.0025641 k( 378) = ( 0.4137311 -0.4077389 0.4297132), wk = 0.0025641 k( 379) = ( 0.4197438 -0.4136645 0.4158490), wk = 0.0025641 k( 380) = ( 0.4257564 -0.4195900 0.4019848), wk = 0.0025641 k( 381) = ( 0.4317691 -0.4255156 0.3881206), wk = 0.0025641 k( 382) = ( 0.4377817 -0.4314412 0.3742564), wk = 0.0025641 k( 383) = ( 0.5622183 0.4460309 0.0531900), wk = 0.0025641 k( 384) = ( 0.5533300 0.4547905 0.0455914), wk = 0.0025641 k( 385) = ( 0.5444416 0.4635501 0.0379928), wk = 0.0025641 k( 386) = ( 0.5355533 0.4723097 0.0303943), wk = 0.0025641 k( 387) = ( 0.5266650 0.4810693 0.0227957), wk = 0.0025641 k( 388) = ( 0.5177766 0.4898289 0.0151971), wk = 0.0025641 k( 389) = ( 0.5088883 0.4985885 0.0075986), wk = 0.0025641 k( 390) = ( 0.5000000 0.5073481 -0.0000000), wk = 0.0025641 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( -0.0061465 0.0061465 0.0061465), wk = 0.0025641 k( 3) = ( -0.0122931 0.0122931 0.0122931), wk = 0.0025641 k( 4) = ( -0.0184396 0.0184396 0.0184396), wk = 0.0025641 k( 5) = ( -0.0245862 0.0245862 0.0245862), wk = 0.0025641 k( 6) = ( -0.0307327 0.0307327 0.0307327), wk = 0.0025641 k( 7) = ( -0.0368793 0.0368793 0.0368793), wk = 0.0025641 k( 8) = ( -0.0430258 0.0430258 0.0430258), wk = 0.0025641 k( 9) = ( -0.0491724 0.0491724 0.0491724), wk = 0.0025641 k( 10) = ( -0.0553189 0.0553189 0.0553189), wk = 0.0025641 k( 11) = ( -0.0614655 0.0614655 0.0614655), wk = 0.0025641 k( 12) = ( -0.0676120 0.0676120 0.0676120), wk = 0.0025641 k( 13) = ( -0.0737586 0.0737585 0.0737586), wk = 0.0025641 k( 14) = ( -0.0799051 0.0799051 0.0799051), wk = 0.0025641 k( 15) = ( -0.0860516 0.0860516 0.0860516), wk = 0.0025641 k( 16) = ( -0.0921982 0.0921982 0.0921982), wk = 0.0025641 k( 17) = ( -0.0983447 0.0983447 0.0983447), wk = 0.0025641 k( 18) = ( -0.1044913 0.1044913 0.1044913), wk = 0.0025641 k( 19) = ( -0.1106378 0.1106378 0.1106378), wk = 0.0025641 k( 20) = ( -0.1167844 0.1167844 0.1167844), wk = 0.0025641 k( 21) = ( -0.1229309 0.1229309 0.1229309), wk = 0.0025641 k( 22) = ( -0.1290775 0.1290775 0.1290775), wk = 0.0025641 k( 23) = ( -0.1352240 0.1352240 0.1352240), wk = 0.0025641 k( 24) = ( -0.1413706 0.1413706 0.1413705), wk = 0.0025641 k( 25) = ( -0.1475171 0.1475171 0.1475171), wk = 0.0025641 k( 26) = ( -0.1536636 0.1536636 0.1536636), wk = 0.0025641 k( 27) = ( -0.1598102 0.1598102 0.1598102), wk = 0.0025641 k( 28) = ( -0.1659567 0.1659567 0.1659567), wk = 0.0025641 k( 29) = ( -0.1721033 0.1721033 0.1721033), wk = 0.0025641 k( 30) = ( -0.1782498 0.1782498 0.1782498), wk = 0.0025641 k( 31) = ( -0.1843964 0.1843964 0.1843964), wk = 0.0025641 k( 32) = ( -0.1905429 0.1905429 0.1905429), wk = 0.0025641 k( 33) = ( -0.1966895 0.1966895 0.1966895), wk = 0.0025641 k( 34) = ( -0.2028360 0.2028360 0.2028360), wk = 0.0025641 k( 35) = ( -0.2089825 0.2089825 0.2089825), wk = 0.0025641 k( 36) = ( -0.2151291 0.2151291 0.2151291), wk = 0.0025641 k( 37) = ( -0.2212756 0.2212756 0.2212756), wk = 0.0025641 k( 38) = ( -0.2274222 0.2274222 0.2274222), wk = 0.0025641 k( 39) = ( -0.2335687 0.2335687 0.2335687), wk = 0.0025641 k( 40) = ( -0.2397153 0.2397153 0.2397153), wk = 0.0025641 k( 41) = ( -0.2458618 0.2458618 0.2458618), wk = 0.0025641 k( 42) = ( -0.2520084 0.2520084 0.2520084), wk = 0.0025641 k( 43) = ( -0.2581549 0.2581549 0.2581549), wk = 0.0025641 k( 44) = ( -0.2643015 0.2643015 0.2643015), wk = 0.0025641 k( 45) = ( -0.2704480 0.2704480 0.2704480), wk = 0.0025641 k( 46) = ( -0.2765946 0.2765946 0.2765946), wk = 0.0025641 k( 47) = ( -0.2827411 0.2827411 0.2827411), wk = 0.0025641 k( 48) = ( -0.2888876 0.2888876 0.2888876), wk = 0.0025641 k( 49) = ( -0.2950342 0.2950342 0.2950342), wk = 0.0025641 k( 50) = ( -0.3011807 0.3011807 0.3011807), wk = 0.0025641 k( 51) = ( -0.3073273 0.3073273 0.3073273), wk = 0.0025641 k( 52) = ( -0.3134738 0.3134738 0.3134738), wk = 0.0025641 k( 53) = ( -0.3196204 0.3196204 0.3196204), wk = 0.0025641 k( 54) = ( -0.3196204 0.3196204 0.3196204), wk = 0.0025641 k( 55) = ( -0.3107320 0.3107320 0.3285087), wk = 0.0025641 k( 56) = ( -0.3018437 0.3018437 0.3373970), wk = 0.0025641 k( 57) = ( -0.2929554 0.2929554 0.3462854), wk = 0.0025641 k( 58) = ( -0.2840671 0.2840671 0.3551737), wk = 0.0025641 k( 59) = ( -0.2751787 0.2751787 0.3640620), wk = 0.0025641 k( 60) = ( -0.2662904 0.2662904 0.3729503), wk = 0.0025641 k( 61) = ( -0.2574021 0.2574021 0.3818387), wk = 0.0025641 k( 62) = ( -0.2574021 0.2574021 0.3818387), wk = 0.0025641 k( 63) = ( -0.2457020 0.2457020 0.3872096), wk = 0.0025641 k( 64) = ( -0.2340019 0.2340019 0.3925806), wk = 0.0025641 k( 65) = ( -0.2223018 0.2223018 0.3979516), wk = 0.0025641 k( 66) = ( -0.2106017 0.2106017 0.4033225), wk = 0.0025641 k( 67) = ( -0.1989016 0.1989016 0.4086935), wk = 0.0025641 k( 68) = ( -0.1872015 0.1872015 0.4140645), wk = 0.0025641 k( 69) = ( -0.1755014 0.1755014 0.4194354), wk = 0.0025641 k( 70) = ( -0.1638013 0.1638013 0.4248064), wk = 0.0025641 k( 71) = ( -0.1521012 0.1521012 0.4301774), wk = 0.0025641 k( 72) = ( -0.1404011 0.1404011 0.4355484), wk = 0.0025641 k( 73) = ( -0.1287010 0.1287010 0.4409193), wk = 0.0025641 k( 74) = ( -0.1170010 0.1170009 0.4462903), wk = 0.0025641 k( 75) = ( -0.1053009 0.1053009 0.4516613), wk = 0.0025641 k( 76) = ( -0.0936008 0.0936008 0.4570322), wk = 0.0025641 k( 77) = ( -0.0819007 0.0819007 0.4624032), wk = 0.0025641 k( 78) = ( -0.0702006 0.0702006 0.4677742), wk = 0.0025641 k( 79) = ( -0.0585005 0.0585005 0.4731451), wk = 0.0025641 k( 80) = ( -0.0468004 0.0468004 0.4785161), wk = 0.0025641 k( 81) = ( -0.0351003 0.0351003 0.4838871), wk = 0.0025641 k( 82) = ( -0.0234002 0.0234002 0.4892581), wk = 0.0025641 k( 83) = ( -0.0117001 0.0117001 0.4946290), wk = 0.0025641 k( 84) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025641 k( 85) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025641 k( 86) = ( 0.0113636 0.0113636 0.4886364), wk = 0.0025641 k( 87) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0025641 k( 88) = ( 0.0340909 0.0340909 0.4659091), wk = 0.0025641 k( 89) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0025641 k( 90) = ( 0.0568182 0.0568182 0.4431818), wk = 0.0025641 k( 91) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0025641 k( 92) = ( 0.0795455 0.0795455 0.4204545), wk = 0.0025641 k( 93) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0025641 k( 94) = ( 0.1022727 0.1022727 0.3977273), wk = 0.0025641 k( 95) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0025641 k( 96) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0025641 k( 97) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0025641 k( 98) = ( 0.1477273 0.1477273 0.3522727), wk = 0.0025641 k( 99) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0025641 k( 100) = ( 0.1704546 0.1704545 0.3295455), wk = 0.0025641 k( 101) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0025641 k( 102) = ( 0.1931818 0.1931818 0.3068182), wk = 0.0025641 k( 103) = ( 0.2045454 0.2045454 0.2954545), wk = 0.0025641 k( 104) = ( 0.2159091 0.2159091 0.2840909), wk = 0.0025641 k( 105) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0025641 k( 106) = ( 0.2386364 0.2386364 0.2613636), wk = 0.0025641 k( 107) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025641 k( 108) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025641 k( 109) = ( 0.2400000 0.2600000 0.2400000), wk = 0.0025641 k( 110) = ( 0.2300000 0.2700000 0.2300000), wk = 0.0025641 k( 111) = ( 0.2200000 0.2800000 0.2200000), wk = 0.0025641 k( 112) = ( 0.2100000 0.2900000 0.2100000), wk = 0.0025641 k( 113) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0025641 k( 114) = ( 0.1900000 0.3100000 0.1900000), wk = 0.0025641 k( 115) = ( 0.1800000 0.3200000 0.1800000), wk = 0.0025641 k( 116) = ( 0.1700000 0.3300000 0.1700000), wk = 0.0025641 k( 117) = ( 0.1600000 0.3400000 0.1600000), wk = 0.0025641 k( 118) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0025641 k( 119) = ( 0.1400000 0.3600000 0.1400000), wk = 0.0025641 k( 120) = ( 0.1300000 0.3700000 0.1300000), wk = 0.0025641 k( 121) = ( 0.1200000 0.3800000 0.1200000), wk = 0.0025641 k( 122) = ( 0.1100000 0.3900000 0.1100000), wk = 0.0025641 k( 123) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0025641 k( 124) = ( 0.0900000 0.4100000 0.0900000), wk = 0.0025641 k( 125) = ( 0.0800000 0.4200000 0.0800000), wk = 0.0025641 k( 126) = ( 0.0700000 0.4300000 0.0700000), wk = 0.0025641 k( 127) = ( 0.0600000 0.4400000 0.0600000), wk = 0.0025641 k( 128) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0025641 k( 129) = ( 0.0400000 0.4600000 0.0400000), wk = 0.0025641 k( 130) = ( 0.0300000 0.4700000 0.0300000), wk = 0.0025641 k( 131) = ( 0.0200000 0.4800000 0.0200000), wk = 0.0025641 k( 132) = ( 0.0100000 0.4900000 0.0100000), wk = 0.0025641 k( 133) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025641 k( 134) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025641 k( 135) = ( 0.0127848 0.5072152 -0.0127848), wk = 0.0025641 k( 136) = ( 0.0255696 0.5144304 -0.0255696), wk = 0.0025641 k( 137) = ( 0.0383544 0.5216455 -0.0383545), wk = 0.0025641 k( 138) = ( 0.0511393 0.5288607 -0.0511393), wk = 0.0025641 k( 139) = ( 0.0639241 0.5360759 -0.0639241), wk = 0.0025641 k( 140) = ( 0.0767089 0.5432911 -0.0767089), wk = 0.0025641 k( 141) = ( 0.0894937 0.5505063 -0.0894937), wk = 0.0025641 k( 142) = ( 0.1022785 0.5577215 -0.1022785), wk = 0.0025641 k( 143) = ( 0.1150633 0.5649367 -0.1150633), wk = 0.0025641 k( 144) = ( 0.1278481 0.5721518 -0.1278481), wk = 0.0025641 k( 145) = ( 0.1406330 0.5793670 -0.1406330), wk = 0.0025641 k( 146) = ( 0.1534178 0.5865822 -0.1534178), wk = 0.0025641 k( 147) = ( 0.1662026 0.5937974 -0.1662026), wk = 0.0025641 k( 148) = ( 0.1789874 0.6010126 -0.1789874), wk = 0.0025641 k( 149) = ( 0.1917722 0.6082278 -0.1917722), wk = 0.0025641 k( 150) = ( 0.2045570 0.6154430 -0.2045570), wk = 0.0025641 k( 151) = ( 0.2173419 0.6226581 -0.2173419), wk = 0.0025641 k( 152) = ( 0.2301267 0.6298733 -0.2301267), wk = 0.0025641 k( 153) = ( 0.2429115 0.6370885 -0.2429115), wk = 0.0025641 k( 154) = ( 0.2556963 0.6443037 -0.2556963), wk = 0.0025641 k( 155) = ( 0.2684811 0.6515189 -0.2684811), wk = 0.0025641 k( 156) = ( 0.2812659 0.6587341 -0.2812659), wk = 0.0025641 k( 157) = ( 0.2940508 0.6659493 -0.2940508), wk = 0.0025641 k( 158) = ( 0.3068356 0.6731644 -0.3068356), wk = 0.0025641 k( 159) = ( 0.3196204 0.6803796 -0.3196204), wk = 0.0025641 k( 160) = ( 0.3196204 0.6803796 -0.3196204), wk = 0.0025641 k( 161) = ( 0.3256330 0.6743670 -0.3256330), wk = 0.0025641 k( 162) = ( 0.3316457 0.6683543 -0.3316457), wk = 0.0025641 k( 163) = ( 0.3376583 0.6623417 -0.3376583), wk = 0.0025641 k( 164) = ( 0.3436710 0.6563290 -0.3436710), wk = 0.0025641 k( 165) = ( 0.3496837 0.6503163 -0.3496837), wk = 0.0025641 k( 166) = ( 0.3556963 0.6443037 -0.3556963), wk = 0.0025641 k( 167) = ( 0.3617090 0.6382910 -0.3617090), wk = 0.0025641 k( 168) = ( 0.3677216 0.6322784 -0.3677216), wk = 0.0025641 k( 169) = ( 0.3737343 0.6262657 -0.3737343), wk = 0.0025641 k( 170) = ( 0.3797469 0.6202531 -0.3797469), wk = 0.0025641 k( 171) = ( 0.3857596 0.6142404 -0.3857596), wk = 0.0025641 k( 172) = ( 0.3917722 0.6082278 -0.3917722), wk = 0.0025641 k( 173) = ( 0.3977849 0.6022151 -0.3977849), wk = 0.0025641 k( 174) = ( 0.4037975 0.5962025 -0.4037975), wk = 0.0025641 k( 175) = ( 0.4098102 0.5901898 -0.4098102), wk = 0.0025641 k( 176) = ( 0.4158228 0.5841772 -0.4158228), wk = 0.0025641 k( 177) = ( 0.4218355 0.5781645 -0.4218355), wk = 0.0025641 k( 178) = ( 0.4278481 0.5721518 -0.4278481), wk = 0.0025641 k( 179) = ( 0.4338608 0.5661392 -0.4338608), wk = 0.0025641 k( 180) = ( 0.4398735 0.5601265 -0.4398735), wk = 0.0025641 k( 181) = ( 0.4458861 0.5541139 -0.4458861), wk = 0.0025641 k( 182) = ( 0.4518988 0.5481012 -0.4518988), wk = 0.0025641 k( 183) = ( 0.4579114 0.5420886 -0.4579114), wk = 0.0025641 k( 184) = ( 0.4639241 0.5360759 -0.4639241), wk = 0.0025641 k( 185) = ( 0.4699367 0.5300633 -0.4699367), wk = 0.0025641 k( 186) = ( 0.4759494 0.5240506 -0.4759494), wk = 0.0025641 k( 187) = ( 0.4819620 0.5180380 -0.4819620), wk = 0.0025641 k( 188) = ( 0.4879747 0.5120253 -0.4879747), wk = 0.0025641 k( 189) = ( 0.4939873 0.5060126 -0.4939874), wk = 0.0025641 k( 190) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025641 k( 191) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025641 k( 192) = ( 0.4883721 0.4883721 -0.4883721), wk = 0.0025641 k( 193) = ( 0.4767442 0.4767442 -0.4767442), wk = 0.0025641 k( 194) = ( 0.4651163 0.4651163 -0.4651163), wk = 0.0025641 k( 195) = ( 0.4534884 0.4534884 -0.4534884), wk = 0.0025641 k( 196) = ( 0.4418605 0.4418605 -0.4418605), wk = 0.0025641 k( 197) = ( 0.4302326 0.4302326 -0.4302326), wk = 0.0025641 k( 198) = ( 0.4186047 0.4186047 -0.4186047), wk = 0.0025641 k( 199) = ( 0.4069767 0.4069767 -0.4069767), wk = 0.0025641 k( 200) = ( 0.3953488 0.3953488 -0.3953488), wk = 0.0025641 k( 201) = ( 0.3837209 0.3837209 -0.3837209), wk = 0.0025641 k( 202) = ( 0.3720930 0.3720930 -0.3720930), wk = 0.0025641 k( 203) = ( 0.3604651 0.3604651 -0.3604651), wk = 0.0025641 k( 204) = ( 0.3488372 0.3488372 -0.3488372), wk = 0.0025641 k( 205) = ( 0.3372093 0.3372093 -0.3372093), wk = 0.0025641 k( 206) = ( 0.3255814 0.3255814 -0.3255814), wk = 0.0025641 k( 207) = ( 0.3139535 0.3139535 -0.3139535), wk = 0.0025641 k( 208) = ( 0.3023256 0.3023256 -0.3023256), wk = 0.0025641 k( 209) = ( 0.2906977 0.2906977 -0.2906977), wk = 0.0025641 k( 210) = ( 0.2790698 0.2790698 -0.2790698), wk = 0.0025641 k( 211) = ( 0.2674419 0.2674419 -0.2674419), wk = 0.0025641 k( 212) = ( 0.2558140 0.2558140 -0.2558140), wk = 0.0025641 k( 213) = ( 0.2441860 0.2441860 -0.2441861), wk = 0.0025641 k( 214) = ( 0.2325581 0.2325581 -0.2325581), wk = 0.0025641 k( 215) = ( 0.2209302 0.2209302 -0.2209302), wk = 0.0025641 k( 216) = ( 0.2093023 0.2093023 -0.2093023), wk = 0.0025641 k( 217) = ( 0.1976744 0.1976744 -0.1976744), wk = 0.0025641 k( 218) = ( 0.1860465 0.1860465 -0.1860465), wk = 0.0025641 k( 219) = ( 0.1744186 0.1744186 -0.1744186), wk = 0.0025641 k( 220) = ( 0.1627907 0.1627907 -0.1627907), wk = 0.0025641 k( 221) = ( 0.1511628 0.1511628 -0.1511628), wk = 0.0025641 k( 222) = ( 0.1395349 0.1395349 -0.1395349), wk = 0.0025641 k( 223) = ( 0.1279070 0.1279070 -0.1279070), wk = 0.0025641 k( 224) = ( 0.1162791 0.1162791 -0.1162791), wk = 0.0025641 k( 225) = ( 0.1046512 0.1046512 -0.1046512), wk = 0.0025641 k( 226) = ( 0.0930233 0.0930233 -0.0930233), wk = 0.0025641 k( 227) = ( 0.0813954 0.0813954 -0.0813954), wk = 0.0025641 k( 228) = ( 0.0697674 0.0697674 -0.0697674), wk = 0.0025641 k( 229) = ( 0.0581395 0.0581395 -0.0581395), wk = 0.0025641 k( 230) = ( 0.0465116 0.0465116 -0.0465116), wk = 0.0025641 k( 231) = ( 0.0348837 0.0348837 -0.0348837), wk = 0.0025641 k( 232) = ( 0.0232558 0.0232558 -0.0232558), wk = 0.0025641 k( 233) = ( 0.0116279 0.0116279 -0.0116279), wk = 0.0025641 k( 234) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 235) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 236) = ( 0.0099496 -0.0099496 0.0099496), wk = 0.0025641 k( 237) = ( 0.0198992 -0.0198992 0.0198992), wk = 0.0025641 k( 238) = ( 0.0298488 -0.0298487 0.0298487), wk = 0.0025641 k( 239) = ( 0.0397983 -0.0397983 0.0397983), wk = 0.0025641 k( 240) = ( 0.0497479 -0.0497479 0.0497479), wk = 0.0025641 k( 241) = ( 0.0596975 -0.0596975 0.0596975), wk = 0.0025641 k( 242) = ( 0.0696471 -0.0696471 0.0696471), wk = 0.0025641 k( 243) = ( 0.0795967 -0.0795967 0.0795967), wk = 0.0025641 k( 244) = ( 0.0895463 -0.0895463 0.0895463), wk = 0.0025641 k( 245) = ( 0.0994958 -0.0994958 0.0994958), wk = 0.0025641 k( 246) = ( 0.1094454 -0.1094454 0.1094454), wk = 0.0025641 k( 247) = ( 0.1193950 -0.1193950 0.1193950), wk = 0.0025641 k( 248) = ( 0.1293446 -0.1293446 0.1293446), wk = 0.0025641 k( 249) = ( 0.1392942 -0.1392942 0.1392942), wk = 0.0025641 k( 250) = ( 0.1492438 -0.1492438 0.1492438), wk = 0.0025641 k( 251) = ( 0.1591934 -0.1591934 0.1591934), wk = 0.0025641 k( 252) = ( 0.1691429 -0.1691429 0.1691429), wk = 0.0025641 k( 253) = ( 0.1790925 -0.1790925 0.1790925), wk = 0.0025641 k( 254) = ( 0.1890421 -0.1890421 0.1890421), wk = 0.0025641 k( 255) = ( 0.1989917 -0.1989917 0.1989917), wk = 0.0025641 k( 256) = ( 0.2089413 -0.2089413 0.2089413), wk = 0.0025641 k( 257) = ( 0.2188909 -0.2188909 0.2188909), wk = 0.0025641 k( 258) = ( 0.2288404 -0.2288404 0.2288404), wk = 0.0025641 k( 259) = ( 0.2387900 -0.2387900 0.2387900), wk = 0.0025641 k( 260) = ( 0.2487396 -0.2487396 0.2487396), wk = 0.0025641 k( 261) = ( 0.2586892 -0.2586892 0.2586892), wk = 0.0025641 k( 262) = ( 0.2686388 -0.2686388 0.2686388), wk = 0.0025641 k( 263) = ( 0.2785884 -0.2785884 0.2785884), wk = 0.0025641 k( 264) = ( 0.2885379 -0.2885379 0.2885379), wk = 0.0025641 k( 265) = ( 0.2984875 -0.2984875 0.2984875), wk = 0.0025641 k( 266) = ( 0.3084371 -0.3084371 0.3084371), wk = 0.0025641 k( 267) = ( 0.3183867 -0.3183867 0.3183867), wk = 0.0025641 k( 268) = ( 0.3283363 -0.3283363 0.3283363), wk = 0.0025641 k( 269) = ( 0.3382859 -0.3382859 0.3382859), wk = 0.0025641 k( 270) = ( 0.3482355 -0.3482354 0.3482354), wk = 0.0025641 k( 271) = ( 0.3581850 -0.3581850 0.3581850), wk = 0.0025641 k( 272) = ( 0.3681346 -0.3681346 0.3681346), wk = 0.0025641 k( 273) = ( 0.3780842 -0.3780842 0.3780842), wk = 0.0025641 k( 274) = ( 0.3880338 -0.3880338 0.3880338), wk = 0.0025641 k( 275) = ( 0.3979834 -0.3979834 0.3979834), wk = 0.0025641 k( 276) = ( 0.4079330 -0.4079330 0.4079330), wk = 0.0025641 k( 277) = ( 0.4178825 -0.4178825 0.4178825), wk = 0.0025641 k( 278) = ( 0.4278321 -0.4278321 0.4278321), wk = 0.0025641 k( 279) = ( 0.4377817 -0.4377817 0.4377817), wk = 0.0025641 k( 280) = ( 0.4377817 -0.4377817 0.4377817), wk = 0.0025641 k( 281) = ( 0.4399272 -0.4226858 0.4226858), wk = 0.0025641 k( 282) = ( 0.4420726 -0.4075899 0.4075899), wk = 0.0025641 k( 283) = ( 0.4442181 -0.3924940 0.3924940), wk = 0.0025641 k( 284) = ( 0.4463635 -0.3773980 0.3773980), wk = 0.0025641 k( 285) = ( 0.4485090 -0.3623021 0.3623021), wk = 0.0025641 k( 286) = ( 0.4506545 -0.3472062 0.3472062), wk = 0.0025641 k( 287) = ( 0.4527999 -0.3321103 0.3321103), wk = 0.0025641 k( 288) = ( 0.4549454 -0.3170143 0.3170143), wk = 0.0025641 k( 289) = ( 0.4570908 -0.3019184 0.3019184), wk = 0.0025641 k( 290) = ( 0.4592363 -0.2868225 0.2868225), wk = 0.0025641 k( 291) = ( 0.4613817 -0.2717266 0.2717266), wk = 0.0025641 k( 292) = ( 0.4635272 -0.2566307 0.2566307), wk = 0.0025641 k( 293) = ( 0.4656727 -0.2415347 0.2415347), wk = 0.0025641 k( 294) = ( 0.4678181 -0.2264388 0.2264388), wk = 0.0025641 k( 295) = ( 0.4699636 -0.2113429 0.2113429), wk = 0.0025641 k( 296) = ( 0.4721090 -0.1962470 0.1962470), wk = 0.0025641 k( 297) = ( 0.4742545 -0.1811511 0.1811510), wk = 0.0025641 k( 298) = ( 0.4764000 -0.1660551 0.1660551), wk = 0.0025641 k( 299) = ( 0.4785454 -0.1509592 0.1509592), wk = 0.0025641 k( 300) = ( 0.4806909 -0.1358633 0.1358633), wk = 0.0025641 k( 301) = ( 0.4828363 -0.1207674 0.1207674), wk = 0.0025641 k( 302) = ( 0.4849818 -0.1056715 0.1056715), wk = 0.0025641 k( 303) = ( 0.4871273 -0.0905755 0.0905755), wk = 0.0025641 k( 304) = ( 0.4892727 -0.0754796 0.0754796), wk = 0.0025641 k( 305) = ( 0.4914182 -0.0603837 0.0603837), wk = 0.0025641 k( 306) = ( 0.4935636 -0.0452878 0.0452878), wk = 0.0025641 k( 307) = ( 0.4957091 -0.0301918 0.0301918), wk = 0.0025641 k( 308) = ( 0.4978545 -0.0150959 0.0150959), wk = 0.0025641 k( 309) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025641 k( 310) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025641 k( 311) = ( 0.4939024 0.0060976 0.0060976), wk = 0.0025641 k( 312) = ( 0.4878049 0.0121951 0.0121951), wk = 0.0025641 k( 313) = ( 0.4817073 0.0182927 0.0182927), wk = 0.0025641 k( 314) = ( 0.4756098 0.0243902 0.0243902), wk = 0.0025641 k( 315) = ( 0.4695122 0.0304878 0.0304878), wk = 0.0025641 k( 316) = ( 0.4634146 0.0365854 0.0365854), wk = 0.0025641 k( 317) = ( 0.4573171 0.0426829 0.0426829), wk = 0.0025641 k( 318) = ( 0.4512195 0.0487805 0.0487805), wk = 0.0025641 k( 319) = ( 0.4451219 0.0548780 0.0548780), wk = 0.0025641 k( 320) = ( 0.4390244 0.0609756 0.0609756), wk = 0.0025641 k( 321) = ( 0.4329268 0.0670732 0.0670732), wk = 0.0025641 k( 322) = ( 0.4268293 0.0731707 0.0731707), wk = 0.0025641 k( 323) = ( 0.4207317 0.0792683 0.0792683), wk = 0.0025641 k( 324) = ( 0.4146341 0.0853658 0.0853658), wk = 0.0025641 k( 325) = ( 0.4085366 0.0914634 0.0914634), wk = 0.0025641 k( 326) = ( 0.4024390 0.0975610 0.0975610), wk = 0.0025641 k( 327) = ( 0.3963415 0.1036585 0.1036585), wk = 0.0025641 k( 328) = ( 0.3902439 0.1097561 0.1097561), wk = 0.0025641 k( 329) = ( 0.3841463 0.1158537 0.1158537), wk = 0.0025641 k( 330) = ( 0.3780488 0.1219512 0.1219512), wk = 0.0025641 k( 331) = ( 0.3719512 0.1280488 0.1280488), wk = 0.0025641 k( 332) = ( 0.3658537 0.1341463 0.1341463), wk = 0.0025641 k( 333) = ( 0.3597561 0.1402439 0.1402439), wk = 0.0025641 k( 334) = ( 0.3536585 0.1463415 0.1463415), wk = 0.0025641 k( 335) = ( 0.3475610 0.1524390 0.1524390), wk = 0.0025641 k( 336) = ( 0.3414634 0.1585366 0.1585366), wk = 0.0025641 k( 337) = ( 0.3353659 0.1646341 0.1646342), wk = 0.0025641 k( 338) = ( 0.3292683 0.1707317 0.1707317), wk = 0.0025641 k( 339) = ( 0.3231707 0.1768293 0.1768293), wk = 0.0025641 k( 340) = ( 0.3170732 0.1829268 0.1829268), wk = 0.0025641 k( 341) = ( 0.3109756 0.1890244 0.1890244), wk = 0.0025641 k( 342) = ( 0.3048781 0.1951219 0.1951219), wk = 0.0025641 k( 343) = ( 0.2987805 0.2012195 0.2012195), wk = 0.0025641 k( 344) = ( 0.2926829 0.2073171 0.2073171), wk = 0.0025641 k( 345) = ( 0.2865854 0.2134146 0.2134146), wk = 0.0025641 k( 346) = ( 0.2804878 0.2195122 0.2195122), wk = 0.0025641 k( 347) = ( 0.2743902 0.2256098 0.2256098), wk = 0.0025641 k( 348) = ( 0.2682927 0.2317073 0.2317073), wk = 0.0025641 k( 349) = ( 0.2621951 0.2378049 0.2378049), wk = 0.0025641 k( 350) = ( 0.2560976 0.2439024 0.2439024), wk = 0.0025641 k( 351) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025641 k( 352) = ( 0.2574021 -0.2574021 0.6181613), wk = 0.0025641 k( 353) = ( 0.2634147 -0.2634147 0.6121487), wk = 0.0025641 k( 354) = ( 0.2694274 -0.2694274 0.6061360), wk = 0.0025641 k( 355) = ( 0.2754400 -0.2754400 0.6001234), wk = 0.0025641 k( 356) = ( 0.2814527 -0.2814527 0.5941107), wk = 0.0025641 k( 357) = ( 0.2874654 -0.2874654 0.5880981), wk = 0.0025641 k( 358) = ( 0.2934780 -0.2934780 0.5820854), wk = 0.0025641 k( 359) = ( 0.2994907 -0.2994907 0.5760728), wk = 0.0025641 k( 360) = ( 0.3055033 -0.3055033 0.5700601), wk = 0.0025641 k( 361) = ( 0.3115160 -0.3115160 0.5640475), wk = 0.0025641 k( 362) = ( 0.3175286 -0.3175286 0.5580348), wk = 0.0025641 k( 363) = ( 0.3235413 -0.3235413 0.5520221), wk = 0.0025641 k( 364) = ( 0.3295539 -0.3295539 0.5460095), wk = 0.0025641 k( 365) = ( 0.3355666 -0.3355666 0.5399968), wk = 0.0025641 k( 366) = ( 0.3415793 -0.3415793 0.5339842), wk = 0.0025641 k( 367) = ( 0.3475919 -0.3475919 0.5279715), wk = 0.0025641 k( 368) = ( 0.3536046 -0.3536046 0.5219589), wk = 0.0025641 k( 369) = ( 0.3596172 -0.3596172 0.5159462), wk = 0.0025641 k( 370) = ( 0.3656299 -0.3656299 0.5099336), wk = 0.0025641 k( 371) = ( 0.3716425 -0.3716425 0.5039209), wk = 0.0025641 k( 372) = ( 0.3776552 -0.3776552 0.4979083), wk = 0.0025641 k( 373) = ( 0.3836678 -0.3836678 0.4918956), wk = 0.0025641 k( 374) = ( 0.3896805 -0.3896805 0.4858829), wk = 0.0025641 k( 375) = ( 0.3956931 -0.3956931 0.4798703), wk = 0.0025641 k( 376) = ( 0.4017058 -0.4017058 0.4738576), wk = 0.0025641 k( 377) = ( 0.4077184 -0.4077184 0.4678450), wk = 0.0025641 k( 378) = ( 0.4137311 -0.4137311 0.4618323), wk = 0.0025641 k( 379) = ( 0.4197438 -0.4197438 0.4558197), wk = 0.0025641 k( 380) = ( 0.4257564 -0.4257564 0.4498070), wk = 0.0025641 k( 381) = ( 0.4317691 -0.4317691 0.4437944), wk = 0.0025641 k( 382) = ( 0.4377817 -0.4377817 0.4377817), wk = 0.0025641 k( 383) = ( 0.5622183 0.4377817 -0.4377817), wk = 0.0025641 k( 384) = ( 0.5533300 0.4466700 -0.4466700), wk = 0.0025641 k( 385) = ( 0.5444416 0.4555584 -0.4555584), wk = 0.0025641 k( 386) = ( 0.5355533 0.4644467 -0.4644467), wk = 0.0025641 k( 387) = ( 0.5266650 0.4733350 -0.4733350), wk = 0.0025641 k( 388) = ( 0.5177766 0.4822233 -0.4822234), wk = 0.0025641 k( 389) = ( 0.5088883 0.4911117 -0.4911117), wk = 0.0025641 k( 390) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025641 Dense grid: 44019 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25787 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 188, 32) NL pseudopotentials 0.11 Mb ( 94, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1222) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 188, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./SrH2.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.4 secs Computing kpt #: 15 total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.2 secs Computing kpt #: 18 total cpu time spent up to now is 6.5 secs Computing kpt #: 19 total cpu time spent up to now is 6.7 secs Computing kpt #: 20 total cpu time spent up to now is 7.0 secs Computing kpt #: 21 total cpu time spent up to now is 7.3 secs Computing kpt #: 22 total cpu time spent up to now is 7.6 secs Computing kpt #: 23 total cpu time spent up to now is 7.8 secs Computing kpt #: 24 total cpu time spent up to now is 8.1 secs Computing kpt #: 25 total cpu time spent up to now is 8.4 secs Computing kpt #: 26 total cpu time spent up to now is 8.6 secs Computing kpt #: 27 total cpu time spent up to now is 8.9 secs Computing kpt #: 28 total cpu time spent up to now is 9.2 secs Computing kpt #: 29 total cpu time spent up to now is 9.4 secs Computing kpt #: 30 total cpu time spent up to now is 9.7 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.3 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.9 secs Computing kpt #: 35 total cpu time spent up to now is 11.2 secs Computing kpt #: 36 total cpu time spent up to now is 11.5 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.0 secs Computing kpt #: 39 total cpu time spent up to now is 12.3 secs Computing kpt #: 40 total cpu time spent up to now is 12.5 secs Computing kpt #: 41 total cpu time spent up to now is 12.8 secs Computing kpt #: 42 total cpu time spent up to now is 13.1 secs Computing kpt #: 43 total cpu time spent up to now is 13.3 secs Computing kpt #: 44 total cpu time spent up to now is 13.6 secs Computing kpt #: 45 total cpu time spent up to now is 13.9 secs Computing kpt #: 46 total cpu time spent up to now is 14.1 secs Computing kpt #: 47 total cpu time spent up to now is 14.4 secs Computing kpt #: 48 total cpu time spent up to now is 14.6 secs Computing kpt #: 49 total cpu time spent up to now is 14.9 secs Computing kpt #: 50 total cpu time spent up to now is 15.2 secs Computing kpt #: 51 total cpu time spent up to now is 15.4 secs Computing kpt #: 52 total cpu time spent up to now is 15.7 secs Computing kpt #: 53 total cpu time spent up to now is 16.0 secs Computing kpt #: 54 total cpu time spent up to now is 16.2 secs Computing kpt #: 55 total cpu time spent up to now is 16.5 secs Computing kpt #: 56 total cpu time spent up to now is 16.8 secs Computing kpt #: 57 total cpu time spent up to now is 17.0 secs Computing kpt #: 58 total cpu time spent up to now is 17.3 secs Computing kpt #: 59 total cpu time spent up to now is 17.6 secs Computing kpt #: 60 total cpu time spent up to now is 17.8 secs Computing kpt #: 61 total cpu time spent up to now is 18.1 secs Computing kpt #: 62 total cpu time spent up to now is 18.4 secs Computing kpt #: 63 total cpu time spent up to now is 18.6 secs Computing kpt #: 64 total cpu time spent up to now is 18.9 secs Computing kpt #: 65 total cpu time spent up to now is 19.2 secs Computing kpt #: 66 total cpu time spent up to now is 19.5 secs Computing kpt #: 67 total cpu time spent up to now is 19.8 secs Computing kpt #: 68 total cpu time spent up to now is 20.0 secs Computing kpt #: 69 total cpu time spent up to now is 20.3 secs Computing kpt #: 70 total cpu time spent up to now is 20.6 secs Computing kpt #: 71 total cpu time spent up to now is 20.8 secs Computing kpt #: 72 total cpu time spent up to now is 21.1 secs Computing kpt #: 73 total cpu time spent up to now is 21.4 secs Computing kpt #: 74 total cpu time spent up to now is 21.7 secs Computing kpt #: 75 total cpu time spent up to now is 21.9 secs Computing kpt #: 76 total cpu time spent up to now is 22.2 secs Computing kpt #: 77 total cpu time spent up to now is 22.5 secs Computing kpt #: 78 total cpu time spent up to now is 22.7 secs Computing kpt #: 79 total cpu time spent up to now is 23.0 secs Computing kpt #: 80 total cpu time spent up to now is 23.2 secs Computing kpt #: 81 total cpu time spent up to now is 23.5 secs Computing kpt #: 82 total cpu time spent up to now is 23.7 secs Computing kpt #: 83 total cpu time spent up to now is 24.0 secs Computing kpt #: 84 total cpu time spent up to now is 24.2 secs Computing kpt #: 85 total cpu time spent up to now is 24.5 secs Computing kpt #: 86 total cpu time spent up to now is 24.7 secs Computing kpt #: 87 total cpu time spent up to now is 25.0 secs Computing kpt #: 88 total cpu time spent up to now is 25.2 secs Computing kpt #: 89 total cpu time spent up to now is 25.5 secs Computing kpt #: 90 total cpu time spent up to now is 25.7 secs Computing kpt #: 91 total cpu time spent up to now is 26.0 secs Computing kpt #: 92 total cpu time spent up to now is 26.2 secs Computing kpt #: 93 total cpu time spent up to now is 26.5 secs Computing kpt #: 94 total cpu time spent up to now is 26.7 secs Computing kpt #: 95 total cpu time spent up to now is 27.0 secs Computing kpt #: 96 total cpu time spent up to now is 27.3 secs Computing kpt #: 97 total cpu time spent up to now is 27.5 secs Computing kpt #: 98 total cpu time spent up to now is 27.8 secs Computing kpt #: 99 total cpu time spent up to now is 28.0 secs Computing kpt #: 100 total cpu time spent up to now is 28.3 secs Computing kpt #: 101 total cpu time spent up to now is 28.6 secs Computing kpt #: 102 total cpu time spent up to now is 28.8 secs Computing kpt #: 103 total cpu time spent up to now is 29.1 secs Computing kpt #: 104 total cpu time spent up to now is 29.3 secs Computing kpt #: 105 total cpu time spent up to now is 29.6 secs Computing kpt #: 106 total cpu time spent up to now is 29.9 secs Computing kpt #: 107 total cpu time spent up to now is 30.1 secs Computing kpt #: 108 total cpu time spent up to now is 30.4 secs Computing kpt #: 109 total cpu time spent up to now is 30.7 secs Computing kpt #: 110 total cpu time spent up to now is 30.9 secs Computing kpt #: 111 total cpu time spent up to now is 31.2 secs Computing kpt #: 112 total cpu time spent up to now is 31.4 secs Computing kpt #: 113 total cpu time spent up to now is 31.7 secs Computing kpt #: 114 total cpu time spent up to now is 32.0 secs Computing kpt #: 115 total cpu time spent up to now is 32.2 secs Computing kpt #: 116 total cpu time spent up to now is 32.5 secs Computing kpt #: 117 total cpu time spent up to now is 32.7 secs Computing kpt #: 118 total cpu time spent up to now is 33.0 secs Computing kpt #: 119 total cpu time spent up to now is 33.2 secs Computing kpt #: 120 total cpu time spent up to now is 33.5 secs Computing kpt #: 121 total cpu time spent up to now is 33.8 secs Computing kpt #: 122 total cpu time spent up to now is 34.0 secs Computing kpt #: 123 total cpu time spent up to now is 34.3 secs Computing kpt #: 124 total cpu time spent up to now is 34.5 secs Computing kpt #: 125 total cpu time spent up to now is 34.8 secs Computing kpt #: 126 total cpu time spent up to now is 35.0 secs Computing kpt #: 127 total cpu time spent up to now is 35.3 secs Computing kpt #: 128 total cpu time spent up to now is 35.6 secs Computing kpt #: 129 total cpu time spent up to now is 35.8 secs Computing kpt #: 130 total cpu time spent up to now is 36.1 secs Computing kpt #: 131 total cpu time spent up to now is 36.4 secs Computing kpt #: 132 total cpu time spent up to now is 36.7 secs Computing kpt #: 133 total cpu time spent up to now is 36.9 secs Computing kpt #: 134 total cpu time spent up to now is 37.2 secs Computing kpt #: 135 total cpu time spent up to now is 37.5 secs Computing kpt #: 136 total cpu time spent up to now is 37.7 secs Computing kpt #: 137 total cpu time spent up to now is 38.0 secs Computing kpt #: 138 total cpu time spent up to now is 38.3 secs Computing kpt #: 139 total cpu time spent up to now is 38.6 secs Computing kpt #: 140 total cpu time spent up to now is 38.9 secs Computing kpt #: 141 total cpu time spent up to now is 39.4 secs Computing kpt #: 142 total cpu time spent up to now is 39.8 secs Computing kpt #: 143 total cpu time spent up to now is 40.1 secs Computing kpt #: 144 total cpu time spent up to now is 40.5 secs Computing kpt #: 145 total cpu time spent up to now is 40.8 secs Computing kpt #: 146 total cpu time spent up to now is 41.1 secs Computing kpt #: 147 total cpu time spent up to now is 41.4 secs Computing kpt #: 148 total cpu time spent up to now is 41.7 secs Computing kpt #: 149 total cpu time spent up to now is 42.0 secs Computing kpt #: 150 total cpu time spent up to now is 42.3 secs Computing kpt #: 151 total cpu time spent up to now is 42.5 secs Computing kpt #: 152 total cpu time spent up to now is 42.8 secs Computing kpt #: 153 total cpu time spent up to now is 43.2 secs Computing kpt #: 154 total cpu time spent up to now is 43.5 secs Computing kpt #: 155 total cpu time spent up to now is 43.8 secs Computing kpt #: 156 total cpu time spent up to now is 44.1 secs Computing kpt #: 157 total cpu time spent up to now is 44.3 secs Computing kpt #: 158 total cpu time spent up to now is 44.6 secs Computing kpt #: 159 total cpu time spent up to now is 44.9 secs Computing kpt #: 160 total cpu time spent up to now is 45.1 secs Computing kpt #: 161 total cpu time spent up to now is 45.4 secs Computing kpt #: 162 total cpu time spent up to now is 45.6 secs Computing kpt #: 163 total cpu time spent up to now is 45.9 secs Computing kpt #: 164 total cpu time spent up to now is 46.2 secs Computing kpt #: 165 total cpu time spent up to now is 46.4 secs Computing kpt #: 166 total cpu time spent up to now is 46.7 secs Computing kpt #: 167 total cpu time spent up to now is 46.9 secs Computing kpt #: 168 total cpu time spent up to now is 47.2 secs Computing kpt #: 169 total cpu time spent up to now is 47.5 secs Computing kpt #: 170 total cpu time spent up to now is 47.7 secs Computing kpt #: 171 total cpu time spent up to now is 48.0 secs Computing kpt #: 172 total cpu time spent up to now is 48.3 secs Computing kpt #: 173 total cpu time spent up to now is 48.5 secs Computing kpt #: 174 total cpu time spent up to now is 48.8 secs Computing kpt #: 175 total cpu time spent up to now is 49.1 secs Computing kpt #: 176 total cpu time spent up to now is 49.4 secs Computing kpt #: 177 total cpu time spent up to now is 49.7 secs Computing kpt #: 178 total cpu time spent up to now is 49.9 secs Computing kpt #: 179 total cpu time spent up to now is 50.2 secs Computing kpt #: 180 total cpu time spent up to now is 50.5 secs Computing kpt #: 181 total cpu time spent up to now is 50.7 secs Computing kpt #: 182 total cpu time spent up to now is 51.0 secs Computing kpt #: 183 total cpu time spent up to now is 51.3 secs Computing kpt #: 184 total cpu time spent up to now is 51.6 secs Computing kpt #: 185 total cpu time spent up to now is 51.8 secs Computing kpt #: 186 total cpu time spent up to now is 52.1 secs Computing kpt #: 187 total cpu time spent up to now is 52.4 secs Computing kpt #: 188 total cpu time spent up to now is 52.7 secs Computing kpt #: 189 total cpu time spent up to now is 52.9 secs Computing kpt #: 190 total cpu time spent up to now is 53.2 secs Computing kpt #: 191 total cpu time spent up to now is 53.5 secs Computing kpt #: 192 total cpu time spent up to now is 53.7 secs Computing kpt #: 193 total cpu time spent up to now is 54.0 secs Computing kpt #: 194 total cpu time spent up to now is 54.3 secs Computing kpt #: 195 total cpu time spent up to now is 54.5 secs Computing kpt #: 196 total cpu time spent up to now is 54.8 secs Computing kpt #: 197 total cpu time spent up to now is 55.1 secs Computing kpt #: 198 total cpu time spent up to now is 55.4 secs Computing kpt #: 199 total cpu time spent up to now is 55.6 secs Computing kpt #: 200 total cpu time spent up to now is 55.9 secs Computing kpt #: 201 total cpu time spent up to now is 56.2 secs Computing kpt #: 202 total cpu time spent up to now is 56.5 secs Computing kpt #: 203 total cpu time spent up to now is 56.7 secs Computing kpt #: 204 total cpu time spent up to now is 57.0 secs Computing kpt #: 205 total cpu time spent up to now is 57.3 secs Computing kpt #: 206 total cpu time spent up to now is 57.5 secs Computing kpt #: 207 total cpu time spent up to now is 57.8 secs Computing kpt #: 208 total cpu time spent up to now is 58.1 secs Computing kpt #: 209 total cpu time spent up to now is 58.3 secs Computing kpt #: 210 total cpu time spent up to now is 58.6 secs Computing kpt #: 211 total cpu time spent up to now is 58.9 secs Computing kpt #: 212 total cpu time spent up to now is 59.1 secs Computing kpt #: 213 total cpu time spent up to now is 59.4 secs Computing kpt #: 214 total cpu time spent up to now is 59.7 secs Computing kpt #: 215 total cpu time spent up to now is 60.0 secs Computing kpt #: 216 total cpu time spent up to now is 60.2 secs Computing kpt #: 217 total cpu time spent up to now is 60.5 secs Computing kpt #: 218 total cpu time spent up to now is 60.8 secs Computing kpt #: 219 total cpu time spent up to now is 61.1 secs Computing kpt #: 220 total cpu time spent up to now is 61.3 secs Computing kpt #: 221 total cpu time spent up to now is 61.6 secs Computing kpt #: 222 total cpu time spent up to now is 61.9 secs Computing kpt #: 223 total cpu time spent up to now is 62.1 secs Computing kpt #: 224 total cpu time spent up to now is 62.4 secs Computing kpt #: 225 total cpu time spent up to now is 62.7 secs Computing kpt #: 226 total cpu time spent up to now is 62.9 secs Computing kpt #: 227 total cpu time spent up to now is 63.2 secs Computing kpt #: 228 total cpu time spent up to now is 63.5 secs Computing kpt #: 229 total cpu time spent up to now is 63.7 secs Computing kpt #: 230 total cpu time spent up to now is 64.0 secs Computing kpt #: 231 total cpu time spent up to now is 64.3 secs Computing kpt #: 232 total cpu time spent up to now is 64.5 secs Computing kpt #: 233 total cpu time spent up to now is 64.8 secs Computing kpt #: 234 total cpu time spent up to now is 65.1 secs Computing kpt #: 235 total cpu time spent up to now is 65.3 secs Computing kpt #: 236 total cpu time spent up to now is 65.6 secs Computing kpt #: 237 total cpu time spent up to now is 65.9 secs Computing kpt #: 238 total cpu time spent up to now is 66.1 secs Computing kpt #: 239 total cpu time spent up to now is 66.4 secs Computing kpt #: 240 total cpu time spent up to now is 66.7 secs Computing kpt #: 241 total cpu time spent up to now is 66.9 secs Computing kpt #: 242 total cpu time spent up to now is 67.2 secs Computing kpt #: 243 total cpu time spent up to now is 67.5 secs Computing kpt #: 244 total cpu time spent up to now is 67.8 secs Computing kpt #: 245 total cpu time spent up to now is 68.0 secs Computing kpt #: 246 total cpu time spent up to now is 68.3 secs Computing kpt #: 247 total cpu time spent up to now is 68.6 secs Computing kpt #: 248 total cpu time spent up to now is 68.8 secs Computing kpt #: 249 total cpu time spent up to now is 69.1 secs Computing kpt #: 250 total cpu time spent up to now is 69.4 secs Computing kpt #: 251 total cpu time spent up to now is 69.6 secs Computing kpt #: 252 total cpu time spent up to now is 69.9 secs Computing kpt #: 253 total cpu time spent up to now is 70.2 secs Computing kpt #: 254 total cpu time spent up to now is 70.4 secs Computing kpt #: 255 total cpu time spent up to now is 70.7 secs Computing kpt #: 256 total cpu time spent up to now is 71.0 secs Computing kpt #: 257 total cpu time spent up to now is 71.2 secs Computing kpt #: 258 total cpu time spent up to now is 71.5 secs Computing kpt #: 259 total cpu time spent up to now is 71.8 secs Computing kpt #: 260 total cpu time spent up to now is 72.0 secs Computing kpt #: 261 total cpu time spent up to now is 72.3 secs Computing kpt #: 262 total cpu time spent up to now is 72.6 secs Computing kpt #: 263 total cpu time spent up to now is 72.8 secs Computing kpt #: 264 total cpu time spent up to now is 73.1 secs Computing kpt #: 265 total cpu time spent up to now is 73.4 secs Computing kpt #: 266 total cpu time spent up to now is 73.6 secs Computing kpt #: 267 total cpu time spent up to now is 73.9 secs Computing kpt #: 268 total cpu time spent up to now is 74.2 secs Computing kpt #: 269 total cpu time spent up to now is 74.5 secs Computing kpt #: 270 total cpu time spent up to now is 74.7 secs Computing kpt #: 271 total cpu time spent up to now is 75.0 secs Computing kpt #: 272 total cpu time spent up to now is 75.3 secs Computing kpt #: 273 total cpu time spent up to now is 75.6 secs Computing kpt #: 274 total cpu time spent up to now is 75.8 secs Computing kpt #: 275 total cpu time spent up to now is 76.1 secs Computing kpt #: 276 total cpu time spent up to now is 76.4 secs Computing kpt #: 277 total cpu time spent up to now is 76.7 secs Computing kpt #: 278 total cpu time spent up to now is 76.9 secs Computing kpt #: 279 total cpu time spent up to now is 77.2 secs Computing kpt #: 280 total cpu time spent up to now is 77.5 secs Computing kpt #: 281 total cpu time spent up to now is 77.8 secs Computing kpt #: 282 total cpu time spent up to now is 78.0 secs Computing kpt #: 283 total cpu time spent up to now is 78.3 secs Computing kpt #: 284 total cpu time spent up to now is 78.6 secs Computing kpt #: 285 total cpu time spent up to now is 78.9 secs Computing kpt #: 286 total cpu time spent up to now is 79.1 secs Computing kpt #: 287 total cpu time spent up to now is 79.4 secs Computing kpt #: 288 total cpu time spent up to now is 79.7 secs Computing kpt #: 289 total cpu time spent up to now is 79.9 secs Computing kpt #: 290 total cpu time spent up to now is 80.2 secs Computing kpt #: 291 total cpu time spent up to now is 80.5 secs Computing kpt #: 292 total cpu time spent up to now is 80.8 secs Computing kpt #: 293 total cpu time spent up to now is 81.0 secs Computing kpt #: 294 total cpu time spent up to now is 81.3 secs Computing kpt #: 295 total cpu time spent up to now is 81.6 secs Computing kpt #: 296 total cpu time spent up to now is 81.8 secs Computing kpt #: 297 total cpu time spent up to now is 82.1 secs Computing kpt #: 298 total cpu time spent up to now is 82.4 secs Computing kpt #: 299 total cpu time spent up to now is 82.6 secs Computing kpt #: 300 total cpu time spent up to now is 82.9 secs Computing kpt #: 301 total cpu time spent up to now is 83.2 secs Computing kpt #: 302 total cpu time spent up to now is 83.5 secs Computing kpt #: 303 total cpu time spent up to now is 83.8 secs Computing kpt #: 304 total cpu time spent up to now is 84.1 secs Computing kpt #: 305 total cpu time spent up to now is 84.4 secs Computing kpt #: 306 total cpu time spent up to now is 84.8 secs Computing kpt #: 307 total cpu time spent up to now is 85.1 secs Computing kpt #: 308 total cpu time spent up to now is 85.4 secs Computing kpt #: 309 total cpu time spent up to now is 85.7 secs Computing kpt #: 310 total cpu time spent up to now is 86.0 secs Computing kpt #: 311 total cpu time spent up to now is 86.3 secs Computing kpt #: 312 total cpu time spent up to now is 86.7 secs Computing kpt #: 313 total cpu time spent up to now is 87.0 secs Computing kpt #: 314 total cpu time spent up to now is 87.3 secs Computing kpt #: 315 total cpu time spent up to now is 87.6 secs Computing kpt #: 316 total cpu time spent up to now is 87.9 secs Computing kpt #: 317 total cpu time spent up to now is 88.2 secs Computing kpt #: 318 total cpu time spent up to now is 88.4 secs Computing kpt #: 319 total cpu time spent up to now is 88.7 secs Computing kpt #: 320 total cpu time spent up to now is 89.0 secs Computing kpt #: 321 total cpu time spent up to now is 89.3 secs Computing kpt #: 322 total cpu time spent up to now is 89.5 secs Computing kpt #: 323 total cpu time spent up to now is 89.8 secs Computing kpt #: 324 total cpu time spent up to now is 90.1 secs Computing kpt #: 325 total cpu time spent up to now is 90.4 secs Computing kpt #: 326 total cpu time spent up to now is 90.6 secs Computing kpt #: 327 total cpu time spent up to now is 90.9 secs Computing kpt #: 328 total cpu time spent up to now is 91.2 secs Computing kpt #: 329 total cpu time spent up to now is 91.4 secs Computing kpt #: 330 total cpu time spent up to now is 91.7 secs Computing kpt #: 331 total cpu time spent up to now is 92.0 secs Computing kpt #: 332 total cpu time spent up to now is 92.2 secs Computing kpt #: 333 total cpu time spent up to now is 92.5 secs Computing kpt #: 334 total cpu time spent up to now is 92.7 secs Computing kpt #: 335 total cpu time spent up to now is 93.0 secs Computing kpt #: 336 total cpu time spent up to now is 93.2 secs Computing kpt #: 337 total cpu time spent up to now is 93.5 secs Computing kpt #: 338 total cpu time spent up to now is 93.7 secs Computing kpt #: 339 total cpu time spent up to now is 94.0 secs Computing kpt #: 340 total cpu time spent up to now is 94.2 secs Computing kpt #: 341 total cpu time spent up to now is 94.5 secs Computing kpt #: 342 total cpu time spent up to now is 94.7 secs Computing kpt #: 343 total cpu time spent up to now is 95.0 secs Computing kpt #: 344 total cpu time spent up to now is 95.2 secs Computing kpt #: 345 total cpu time spent up to now is 95.5 secs Computing kpt #: 346 total cpu time spent up to now is 95.7 secs Computing kpt #: 347 total cpu time spent up to now is 96.0 secs Computing kpt #: 348 total cpu time spent up to now is 96.2 secs Computing kpt #: 349 total cpu time spent up to now is 96.5 secs Computing kpt #: 350 total cpu time spent up to now is 96.8 secs Computing kpt #: 351 total cpu time spent up to now is 97.0 secs Computing kpt #: 352 total cpu time spent up to now is 97.3 secs Computing kpt #: 353 total cpu time spent up to now is 97.6 secs Computing kpt #: 354 total cpu time spent up to now is 97.8 secs Computing kpt #: 355 total cpu time spent up to now is 98.1 secs Computing kpt #: 356 total cpu time spent up to now is 98.3 secs Computing kpt #: 357 total cpu time spent up to now is 98.6 secs Computing kpt #: 358 total cpu time spent up to now is 98.9 secs Computing kpt #: 359 total cpu time spent up to now is 99.1 secs Computing kpt #: 360 total cpu time spent up to now is 99.4 secs Computing kpt #: 361 total cpu time spent up to now is 99.7 secs Computing kpt #: 362 total cpu time spent up to now is 100.0 secs Computing kpt #: 363 total cpu time spent up to now is 100.3 secs Computing kpt #: 364 total cpu time spent up to now is 100.7 secs Computing kpt #: 365 total cpu time spent up to now is 101.0 secs Computing kpt #: 366 total cpu time spent up to now is 101.4 secs Computing kpt #: 367 total cpu time spent up to now is 101.8 secs Computing kpt #: 368 total cpu time spent up to now is 102.0 secs Computing kpt #: 369 total cpu time spent up to now is 102.3 secs Computing kpt #: 370 total cpu time spent up to now is 102.6 secs Computing kpt #: 371 total cpu time spent up to now is 102.8 secs Computing kpt #: 372 total cpu time spent up to now is 103.1 secs Computing kpt #: 373 total cpu time spent up to now is 103.4 secs Computing kpt #: 374 total cpu time spent up to now is 103.6 secs Computing kpt #: 375 total cpu time spent up to now is 103.9 secs Computing kpt #: 376 total cpu time spent up to now is 104.2 secs Computing kpt #: 377 total cpu time spent up to now is 104.4 secs Computing kpt #: 378 total cpu time spent up to now is 104.7 secs Computing kpt #: 379 total cpu time spent up to now is 105.0 secs Computing kpt #: 380 total cpu time spent up to now is 105.2 secs Computing kpt #: 381 total cpu time spent up to now is 105.5 secs Computing kpt #: 382 total cpu time spent up to now is 105.8 secs Computing kpt #: 383 total cpu time spent up to now is 106.1 secs Computing kpt #: 384 total cpu time spent up to now is 106.3 secs Computing kpt #: 385 total cpu time spent up to now is 106.6 secs Computing kpt #: 386 total cpu time spent up to now is 106.9 secs Computing kpt #: 387 total cpu time spent up to now is 107.2 secs Computing kpt #: 388 total cpu time spent up to now is 107.4 secs Computing kpt #: 389 total cpu time spent up to now is 107.7 secs Computing kpt #: 390 total cpu time spent up to now is 108.0 secs ethr = 4.17E-08, avg # of iterations = 18.4 total cpu time spent up to now is 108.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3217 PWs) bands (ev): -31.2380 -31.2380 -29.8570 -29.8570 -14.5893 -14.5893 -13.3545 -13.3545 -13.1354 -13.1354 -11.9176 -11.9176 -11.7060 -11.7060 -10.9349 -10.9349 0.4689 0.4689 3.3641 3.3641 4.9131 4.9131 4.9819 4.9819 7.0079 7.0079 7.5105 7.5105 7.5679 7.5679 8.1291 8.1291 k =-0.0061 0.0061 0.0142 ( 3219 PWs) bands (ev): -31.2375 -31.2375 -29.8575 -29.8575 -14.5897 -14.5897 -13.3575 -13.3575 -13.1330 -13.1330 -11.9182 -11.9182 -11.7045 -11.7045 -10.9346 -10.9346 0.4706 0.4706 3.3625 3.3625 4.9139 4.9139 4.9825 4.9825 7.0055 7.0055 7.5140 7.5140 7.5674 7.5674 8.1306 8.1306 k =-0.0123 0.0121 0.0283 ( 3219 PWs) bands (ev): -31.2361 -31.2361 -29.8591 -29.8591 -14.5909 -14.5909 -13.3663 -13.3663 -13.1263 -13.1263 -11.9200 -11.9200 -11.7002 -11.7002 -10.9337 -10.9337 0.4759 0.4759 3.3576 3.3576 4.9162 4.9162 4.9845 4.9845 6.9982 6.9982 7.5242 7.5242 7.5659 7.5659 8.1353 8.1353 k =-0.0184 0.0182 0.0425 ( 3219 PWs) bands (ev): -31.2337 -31.2337 -29.8618 -29.8618 -14.5928 -14.5928 -13.3798 -13.3798 -13.1161 -13.1161 -11.9229 -11.9229 -11.6929 -11.6929 -10.9323 -10.9323 0.4847 0.4847 3.3497 3.3497 4.9200 4.9200 4.9877 4.9877 6.9863 6.9863 7.5397 7.5397 7.5650 7.5650 8.1430 8.1430 k =-0.0246 0.0242 0.0567 ( 3211 PWs) bands (ev): -31.2303 -31.2303 -29.8655 -29.8655 -14.5955 -14.5955 -13.3972 -13.3972 -13.1034 -13.1034 -11.9269 -11.9269 -11.6829 -11.6829 -10.9303 -10.9303 0.4970 0.4970 3.3387 3.3387 4.9253 4.9253 4.9922 4.9922 6.9703 6.9703 7.5493 7.5493 7.5755 7.5755 8.1539 8.1539 k =-0.0307 0.0303 0.0709 ( 3207 PWs) bands (ev): -31.2260 -31.2260 -29.8703 -29.8703 -14.5988 -14.5988 -13.4176 -13.4176 -13.0889 -13.0889 -11.9320 -11.9320 -11.6703 -11.6703 -10.9279 -10.9279 0.5127 0.5127 3.3250 3.3250 4.9321 4.9321 4.9977 4.9977 6.9504 6.9504 7.5462 7.5462 7.6043 7.6043 8.1678 8.1678 k =-0.0369 0.0363 0.0850 ( 3207 PWs) bands (ev): -31.2208 -31.2208 -29.8761 -29.8761 -14.6028 -14.6028 -13.4404 -13.4404 -13.0733 -13.0733 -11.9381 -11.9381 -11.6552 -11.6552 -10.9249 -10.9249 0.5318 0.5318 3.3086 3.3086 4.9404 4.9404 5.0043 5.0043 6.9273 6.9273 7.5393 7.5393 7.6421 7.6421 8.1847 8.1847 k =-0.0430 0.0424 0.0992 ( 3207 PWs) bands (ev): -31.2146 -31.2146 -29.8830 -29.8830 -14.6073 -14.6073 -13.4649 -13.4649 -13.0569 -13.0569 -11.9453 -11.9453 -11.6377 -11.6377 -10.9214 -10.9214 0.5543 0.5543 3.2899 3.2899 4.9502 4.9502 5.0117 5.0117 6.9015 6.9015 7.5305 7.5305 7.6867 7.6867 8.2047 8.2047 k =-0.0492 0.0485 0.1134 ( 3208 PWs) bands (ev): -31.2074 -31.2074 -29.8909 -29.8909 -14.6123 -14.6123 -13.4910 -13.4910 -13.0401 -13.0401 -11.9535 -11.9535 -11.6180 -11.6180 -10.9175 -10.9175 0.5800 0.5800 3.2691 3.2691 4.9614 4.9614 5.0198 5.0198 6.8735 6.8735 7.5202 7.5202 7.7376 7.7376 8.2277 8.2277 k =-0.0553 0.0545 0.1276 ( 3208 PWs) bands (ev): -31.1994 -31.1994 -29.8998 -29.8998 -14.6176 -14.6176 -13.5184 -13.5184 -13.0230 -13.0230 -11.9626 -11.9626 -11.5963 -11.5963 -10.9131 -10.9131 0.6090 0.6090 3.2465 3.2465 4.9740 4.9740 5.0284 5.0284 6.8438 6.8438 7.5085 7.5085 7.7942 7.7942 8.2537 8.2537 k =-0.0615 0.0606 0.1417 ( 3218 PWs) bands (ev): -31.1905 -31.1905 -29.9097 -29.9097 -14.6232 -14.6232 -13.5469 -13.5469 -13.0056 -13.0056 -11.9726 -11.9726 -11.5727 -11.5727 -10.9083 -10.9083 0.6410 0.6410 3.2224 3.2224 4.9879 4.9879 5.0372 5.0372 6.8129 6.8129 7.4955 7.4955 7.8562 7.8562 8.2825 8.2825 k =-0.0676 0.0666 0.1559 ( 3214 PWs) bands (ev): -31.1806 -31.1806 -29.9205 -29.9205 -14.6290 -14.6290 -13.5764 -13.5764 -12.9880 -12.9880 -11.9834 -11.9834 -11.5476 -11.5476 -10.9032 -10.9032 0.6761 0.6761 3.1972 3.1972 5.0032 5.0032 5.0461 5.0461 6.7812 6.7812 7.4812 7.4812 7.9232 7.9232 8.3143 8.3143 k =-0.0738 0.0727 0.1701 ( 3218 PWs) bands (ev): -31.1699 -31.1699 -29.9324 -29.9324 -14.6348 -14.6348 -13.6067 -13.6067 -12.9703 -12.9703 -11.9951 -11.9951 -11.5210 -11.5210 -10.8978 -10.8978 0.7142 0.7142 3.1711 3.1711 5.0195 5.0195 5.0548 5.0548 6.7491 6.7491 7.4656 7.4656 7.9949 7.9949 8.3488 8.3488 k =-0.0799 0.0787 0.1842 ( 3210 PWs) bands (ev): -31.1582 -31.1582 -29.9451 -29.9451 -14.6406 -14.6406 -13.6377 -13.6377 -12.9525 -12.9525 -12.0076 -12.0076 -11.4932 -11.4932 -10.8922 -10.8922 0.7550 0.7550 3.1445 3.1445 5.0368 5.0368 5.0629 5.0629 6.7171 6.7171 7.4488 7.4488 8.0709 8.0709 8.3861 8.3861 k =-0.0861 0.0848 0.1984 ( 3212 PWs) bands (ev): -31.1457 -31.1457 -29.9588 -29.9588 -14.6463 -14.6463 -13.6694 -13.6694 -12.9345 -12.9345 -12.0208 -12.0208 -11.4644 -11.4644 -10.8862 -10.8862 0.7986 0.7986 3.1175 3.1175 5.0548 5.0548 5.0702 5.0702 6.6855 6.6855 7.4309 7.4309 8.1507 8.1507 8.4259 8.4259 k =-0.0922 0.0909 0.2126 ( 3212 PWs) bands (ev): -31.1324 -31.1324 -29.9734 -29.9734 -14.6517 -14.6517 -13.7017 -13.7017 -12.9164 -12.9164 -12.0347 -12.0347 -11.4348 -11.4348 -10.8802 -10.8802 0.8448 0.8448 3.0906 3.0906 5.0734 5.0734 5.0764 5.0764 6.6546 6.6546 7.4118 7.4118 8.2341 8.2341 8.4682 8.4682 k =-0.0983 0.0969 0.2268 ( 3214 PWs) bands (ev): -31.1183 -31.1183 -29.9889 -29.9889 -14.6567 -14.6567 -13.7346 -13.7346 -12.8981 -12.8981 -12.0493 -12.0493 -11.4045 -11.4045 -10.8739 -10.8739 0.8935 0.8935 3.0638 3.0638 5.0810 5.0810 5.0920 5.0920 6.6251 6.6251 7.3918 7.3918 8.3206 8.3206 8.5128 8.5128 k =-0.1045 0.1030 0.2409 ( 3214 PWs) bands (ev): -31.1033 -31.1033 -30.0052 -30.0052 -14.6612 -14.6612 -13.7678 -13.7678 -12.8796 -12.8796 -12.0646 -12.0646 -11.3737 -11.3737 -10.8677 -10.8677 0.9445 0.9445 3.0376 3.0376 5.0840 5.0840 5.1103 5.1103 6.5974 6.5974 7.3707 7.3707 8.4099 8.4099 8.5596 8.5596 k =-0.1106 0.1090 0.2551 ( 3214 PWs) bands (ev): -31.0875 -31.0875 -30.0224 -30.0224 -14.6652 -14.6652 -13.8015 -13.8015 -12.8609 -12.8609 -12.0804 -12.0804 -11.3427 -11.3427 -10.8613 -10.8613 0.9977 0.9977 3.0121 3.0121 5.0847 5.0847 5.1277 5.1277 6.5722 6.5722 7.3488 7.3488 8.5015 8.5015 8.6083 8.6083 k =-0.1168 0.1151 0.2693 ( 3204 PWs) bands (ev): -31.0710 -31.0710 -30.0403 -30.0403 -14.6686 -14.6686 -13.8355 -13.8355 -12.8419 -12.8419 -12.0969 -12.0969 -11.3115 -11.3115 -10.8550 -10.8550 1.0530 1.0530 2.9874 2.9874 5.0832 5.0832 5.1435 5.1435 6.5502 6.5502 7.3261 7.3261 8.5946 8.5946 8.6588 8.6588 k =-0.1229 0.1212 0.2835 ( 3212 PWs) bands (ev): -31.0537 -31.0537 -30.0590 -30.0590 -14.6712 -14.6712 -13.8697 -13.8697 -12.8228 -12.8228 -12.1138 -12.1138 -11.2804 -11.2804 -10.8488 -10.8488 1.1102 1.1102 2.9638 2.9638 5.0789 5.0789 5.1569 5.1569 6.5321 6.5321 7.3028 7.3028 8.6875 8.6875 8.7116 8.7116 k =-0.1291 0.1272 0.2976 ( 3212 PWs) bands (ev): -31.0357 -31.0357 -30.0784 -30.0784 -14.6729 -14.6729 -13.9041 -13.9041 -12.8034 -12.8034 -12.1313 -12.1313 -11.2495 -11.2495 -10.8428 -10.8428 1.1691 1.1691 2.9415 2.9415 5.0717 5.0717 5.1671 5.1671 6.5191 6.5191 7.2788 7.2788 8.7595 8.7595 8.7837 8.7837 k =-0.1352 0.1333 0.3118 ( 3220 PWs) bands (ev): -31.0170 -31.0170 -30.0986 -30.0986 -14.6738 -14.6738 -13.9386 -13.9386 -12.7837 -12.7837 -12.1493 -12.1493 -11.2189 -11.2189 -10.8369 -10.8369 1.2296 1.2296 2.9206 2.9206 5.0615 5.0615 5.1729 5.1729 6.5122 6.5122 7.2545 7.2545 8.8132 8.8132 8.8505 8.8505 k =-0.1414 0.1393 0.3260 ( 3224 PWs) bands (ev): -30.9977 -30.9977 -30.1194 -30.1194 -14.6736 -14.6736 -13.9731 -13.9731 -12.7638 -12.7638 -12.1678 -12.1678 -11.1888 -11.1888 -10.8313 -10.8313 1.2916 1.2916 2.9013 2.9013 5.0479 5.0479 5.1737 5.1737 6.5123 6.5123 7.2299 7.2299 8.8654 8.8654 8.8801 8.8801 k =-0.1475 0.1454 0.3402 ( 3210 PWs) bands (ev): -30.9776 -30.9776 -30.1408 -30.1408 -14.6725 -14.6725 -14.0076 -14.0076 -12.7436 -12.7436 -12.1866 -12.1866 -11.1592 -11.1592 -10.8260 -10.8260 1.3547 1.3547 2.8837 2.8837 5.0311 5.0311 5.1685 5.1685 6.5204 6.5204 7.2051 7.2051 8.9024 8.9024 8.9177 8.9177 k =-0.1537 0.1514 0.3543 ( 3210 PWs) bands (ev): -30.9570 -30.9570 -30.1628 -30.1628 -14.6702 -14.6702 -14.0419 -14.0419 -12.7232 -12.7232 -12.2059 -12.2059 -11.1303 -11.1303 -10.8211 -10.8211 1.4189 1.4189 2.8678 2.8678 5.0109 5.0109 5.1566 5.1566 6.5372 6.5372 7.1802 7.1802 8.9273 8.9273 8.9670 8.9670 k =-0.1598 0.1575 0.3685 ( 3214 PWs) bands (ev): -30.9357 -30.9357 -30.1854 -30.1854 -14.6668 -14.6668 -14.0761 -14.0761 -12.7025 -12.7025 -12.2256 -12.2256 -11.1022 -11.1022 -10.8167 -10.8167 1.4840 1.4840 2.8537 2.8537 4.9875 4.9875 5.1376 5.1376 6.5634 6.5634 7.1555 7.1555 8.9543 8.9543 9.0138 9.0138 k =-0.1660 0.1636 0.3827 ( 3222 PWs) bands (ev): -30.9139 -30.9139 -30.2085 -30.2085 -14.6622 -14.6622 -14.1101 -14.1101 -12.6815 -12.6815 -12.2456 -12.2456 -11.0750 -11.0750 -10.8128 -10.8128 1.5496 1.5496 2.8416 2.8416 4.9610 4.9610 5.1116 5.1116 6.5991 6.5991 7.1312 7.1312 8.9842 8.9842 9.0574 9.0574 k =-0.1721 0.1696 0.3968 ( 3220 PWs) bands (ev): -30.8915 -30.8915 -30.2321 -30.2321 -14.6564 -14.6564 -14.1436 -14.1436 -12.6603 -12.6603 -12.2660 -12.2660 -11.0488 -11.0488 -10.8094 -10.8094 1.6155 1.6155 2.8315 2.8315 4.9317 4.9317 5.0786 5.0786 6.6444 6.6444 7.1072 7.1072 9.0172 9.0172 9.0971 9.0971 k =-0.1782 0.1757 0.4110 ( 3216 PWs) bands (ev): -30.8687 -30.8687 -30.2562 -30.2562 -14.6493 -14.6493 -14.1768 -14.1768 -12.6389 -12.6389 -12.2866 -12.2866 -11.0236 -11.0236 -10.8066 -10.8066 1.6816 1.6816 2.8235 2.8235 4.8998 4.8998 5.0391 5.0391 6.6989 6.6989 7.0839 7.0839 9.0533 9.0533 9.1328 9.1328 k =-0.1844 0.1817 0.4252 ( 3214 PWs) bands (ev): -30.8453 -30.8453 -30.2806 -30.2806 -14.6409 -14.6409 -14.2095 -14.2095 -12.6172 -12.6172 -12.3076 -12.3076 -10.9995 -10.9995 -10.8045 -10.8045 1.7475 1.7475 2.8175 2.8175 4.8659 4.8659 4.9937 4.9937 6.7622 6.7622 7.0614 7.0614 9.0924 9.0924 9.1647 9.1647 k =-0.1905 0.1878 0.4394 ( 3214 PWs) bands (ev): -30.8215 -30.8215 -30.3055 -30.3055 -14.6313 -14.6313 -14.2416 -14.2416 -12.5953 -12.5953 -12.3288 -12.3288 -10.9766 -10.9766 -10.8031 -10.8031 1.8129 1.8129 2.8137 2.8137 4.8304 4.8304 4.9429 4.9429 6.8337 6.8337 7.0400 7.0400 9.1335 9.1335 9.1876 9.1876 k =-0.1967 0.1938 0.4535 ( 3216 PWs) bands (ev): -30.7973 -30.7973 -30.3306 -30.3306 -14.6203 -14.6203 -14.2731 -14.2731 -12.5733 -12.5733 -12.3503 -12.3503 -10.9549 -10.9549 -10.8025 -10.8025 1.8774 1.8774 2.8120 2.8120 4.7938 4.7938 4.8876 4.8876 6.9123 6.9123 7.0205 7.0205 9.1155 9.1155 9.1831 9.1831 k =-0.2028 0.1999 0.4677 ( 3216 PWs) bands (ev): -30.7727 -30.7727 -30.3561 -30.3561 -14.6080 -14.6080 -14.3039 -14.3039 -12.5510 -12.5510 -12.3720 -12.3720 -10.9346 -10.9346 -10.8026 -10.8026 1.9407 1.9407 2.8124 2.8124 4.7566 4.7566 4.8284 4.8284 6.9835 6.9835 7.0170 7.0170 9.0273 9.0273 9.2294 9.2295 k =-0.2090 0.2060 0.4819 ( 3212 PWs) bands (ev): -30.7478 -30.7478 -30.3818 -30.3818 -14.5945 -14.5945 -14.3339 -14.3339 -12.5286 -12.5286 -12.3938 -12.3938 -10.9158 -10.9158 -10.8035 -10.8035 2.0025 2.0025 2.8149 2.8149 4.7193 4.7193 4.7664 4.7664 6.9776 6.9776 7.0988 7.0988 8.9364 8.9364 9.2772 9.2772 k =-0.2151 0.2120 0.4961 ( 3216 PWs) bands (ev): -30.7226 -30.7226 -30.4078 -30.4078 -14.5797 -14.5797 -14.3630 -14.3630 -12.5061 -12.5061 -12.4159 -12.4159 -10.8987 -10.8987 -10.8049 -10.8049 2.0622 2.0622 2.8195 2.8195 4.6803 4.6803 4.7040 4.7040 6.9620 6.9620 7.1984 7.1984 8.8458 8.8458 9.3090 9.3090 k =-0.2213 0.2181 0.5102 ( 3216 PWs) bands (ev): -30.6971 -30.6971 -30.4339 -30.4339 -14.5636 -14.5636 -14.3911 -14.3911 -12.4836 -12.4836 -12.4379 -12.4379 -10.8835 -10.8835 -10.8068 -10.8068 2.1194 2.1194 2.8261 2.8261 4.6264 4.6264 4.6559 4.6559 6.9472 6.9472 7.3047 7.3047 8.7565 8.7565 9.3381 9.3381 k =-0.2274 0.2241 0.5244 ( 3218 PWs) bands (ev): -30.6714 -30.6714 -30.4601 -30.4601 -14.5464 -14.5464 -14.4182 -14.4182 -12.4647 -12.4647 -12.4563 -12.4563 -10.8708 -10.8708 -10.8085 -10.8085 2.1737 2.1737 2.8347 2.8347 4.5588 4.5588 4.6220 4.6220 6.9339 6.9339 7.4169 7.4169 8.6690 8.6690 9.3668 9.3668 k =-0.2336 0.2302 0.5386 ( 3218 PWs) bands (ev): -30.6455 -30.6455 -30.4864 -30.4864 -14.5284 -14.5284 -14.4438 -14.4438 -12.4835 -12.4835 -12.4371 -12.4371 -10.8617 -10.8617 -10.8091 -10.8091 2.2246 2.2246 2.8453 2.8453 4.4882 4.4882 4.5929 4.5929 6.9224 6.9224 7.5344 7.5344 8.5838 8.5838 9.3929 9.3929 k =-0.2397 0.2362 0.5527 ( 3218 PWs) bands (ev): -30.6194 -30.6194 -30.5128 -30.5128 -14.5107 -14.5107 -14.4667 -14.4667 -12.5058 -12.5058 -12.4143 -12.4143 -10.8576 -10.8576 -10.8072 -10.8072 2.2716 2.2716 2.8577 2.8577 4.4161 4.4161 4.5680 4.5680 6.9128 6.9128 7.6569 7.6569 8.5012 8.5012 9.4113 9.4113 k =-0.2459 0.2423 0.5669 ( 3224 PWs) bands (ev): -30.5932 -30.5932 -30.5392 -30.5392 -14.5046 -14.5046 -14.4758 -14.4758 -12.5283 -12.5283 -12.3914 -12.3914 -10.8589 -10.8589 -10.8025 -10.8025 2.3143 2.3143 2.8720 2.8720 4.3432 4.3432 4.5476 4.5476 6.9053 6.9053 7.7839 7.7839 8.4215 8.4215 9.4110 9.4110 k =-0.2520 0.2484 0.5811 ( 3220 PWs) bands (ev): -30.5669 -30.5669 -30.5655 -30.5655 -14.5215 -14.5215 -14.4595 -14.4595 -12.5509 -12.5509 -12.3684 -12.3684 -10.8645 -10.8645 -10.7960 -10.7960 2.3522 2.3522 2.8879 2.8879 4.2698 4.2698 4.5324 4.5324 6.9000 6.9000 7.9151 7.9151 8.3448 8.3448 9.3830 9.3830 k =-0.2582 0.2544 0.5953 ( 3224 PWs) bands (ev): -30.5919 -30.5919 -30.5406 -30.5406 -14.5420 -14.5420 -14.4372 -14.4372 -12.5735 -12.5735 -12.3454 -12.3454 -10.8732 -10.8732 -10.7889 -10.7889 2.3851 2.3851 2.9055 2.9055 4.1962 4.1962 4.5227 4.5227 6.8970 6.8970 8.0499 8.0499 8.2716 8.2716 9.3325 9.3325 k =-0.2643 0.2605 0.6094 ( 3232 PWs) bands (ev): -30.6180 -30.6180 -30.5143 -30.5143 -14.5620 -14.5620 -14.4131 -14.4131 -12.5960 -12.5960 -12.3224 -12.3224 -10.8841 -10.8841 -10.7822 -10.7822 2.4127 2.4127 2.9245 2.9245 4.1226 4.1226 4.5188 4.5188 6.8963 6.8963 8.1809 8.1809 8.2090 8.2090 9.2694 9.2694 k =-0.2704 0.2665 0.6236 ( 3228 PWs) bands (ev): -30.6441 -30.6441 -30.4880 -30.4880 -14.5810 -14.5810 -14.3878 -14.3878 -12.6185 -12.6185 -12.2994 -12.2994 -10.8970 -10.8970 -10.7762 -10.7762 2.4350 2.4350 2.9450 2.9450 4.0493 4.0493 4.5207 4.5207 6.8981 6.8981 8.1331 8.1331 8.3319 8.3319 9.1996 9.1996 k =-0.2766 0.2726 0.6378 ( 3228 PWs) bands (ev): -30.6699 -30.6699 -30.4618 -30.4618 -14.5987 -14.5987 -14.3613 -14.3613 -12.6410 -12.6410 -12.2765 -12.2765 -10.9116 -10.9116 -10.7710 -10.7710 2.4520 2.4520 2.9667 2.9667 3.9765 3.9765 4.5286 4.5286 6.9024 6.9024 8.0705 8.0705 8.4757 8.4757 9.1266 9.1266 k =-0.2827 0.2786 0.6520 ( 3232 PWs) bands (ev): -30.6956 -30.6956 -30.4358 -30.4358 -14.6152 -14.6152 -14.3339 -14.3339 -12.6633 -12.6633 -12.2537 -12.2537 -10.9277 -10.9277 -10.7668 -10.7668 2.4640 2.4640 2.9895 2.9895 3.9043 3.9043 4.5421 4.5421 6.9094 6.9094 8.0115 8.0115 8.6217 8.6217 9.0528 9.0528 k =-0.2889 0.2847 0.6661 ( 3224 PWs) bands (ev): -30.7209 -30.7209 -30.4098 -30.4098 -14.6303 -14.6303 -14.3055 -14.3055 -12.6855 -12.6855 -12.2310 -12.2310 -10.9454 -10.9454 -10.7636 -10.7636 2.4713 2.4713 3.0133 3.0133 3.8329 3.8329 4.5608 4.5608 6.9190 6.9190 7.9563 7.9563 8.7687 8.7687 8.9800 8.9800 k =-0.2950 0.2908 0.6803 ( 3224 PWs) bands (ev): -30.7460 -30.7460 -30.3841 -30.3841 -14.6441 -14.6441 -14.2763 -14.2763 -12.7076 -12.7076 -12.2085 -12.2085 -10.9645 -10.9645 -10.7614 -10.7614 2.4743 2.4743 3.0379 3.0379 3.7624 3.7624 4.5842 4.5842 6.9313 6.9313 7.9053 7.9053 8.9011 8.9011 8.9239 8.9239 k =-0.3012 0.2968 0.6945 ( 3216 PWs) bands (ev): -30.7708 -30.7708 -30.3587 -30.3587 -14.6564 -14.6564 -14.2464 -14.2464 -12.7294 -12.7294 -12.1861 -12.1861 -10.9851 -10.9851 -10.7602 -10.7602 2.4736 2.4736 3.0632 3.0632 3.6931 3.6931 4.6116 4.6116 6.9465 6.9465 7.8584 7.8584 8.8407 8.8407 9.0605 9.0605 k =-0.3073 0.3029 0.7086 ( 3212 PWs) bands (ev): -30.7951 -30.7951 -30.3335 -30.3335 -14.6674 -14.6674 -14.2157 -14.2157 -12.7511 -12.7511 -12.1639 -12.1639 -11.0070 -11.0070 -10.7599 -10.7599 2.4697 2.4697 3.0891 3.0891 3.6249 3.6249 4.6423 4.6423 6.9644 6.9644 7.8159 7.8159 8.7777 8.7777 9.1891 9.1891 k =-0.3135 0.3089 0.7228 ( 3204 PWs) bands (ev): -30.8191 -30.8191 -30.3086 -30.3086 -14.6770 -14.6770 -14.1845 -14.1845 -12.7726 -12.7726 -12.1419 -12.1419 -11.0303 -11.0303 -10.7606 -10.7606 2.4632 2.4632 3.1153 3.1153 3.5580 3.5580 4.6756 4.6756 6.9852 6.9852 7.7778 7.7778 8.7196 8.7196 9.2467 9.2467 k =-0.3196 0.3150 0.7370 ( 3196 PWs) bands (ev): -30.8427 -30.8427 -30.2841 -30.2841 -14.6852 -14.6852 -14.1527 -14.1527 -12.7937 -12.7937 -12.1201 -12.1201 -11.0548 -11.0548 -10.7622 -10.7622 2.4547 2.4547 3.1417 3.1417 3.4926 3.4926 4.7105 4.7105 7.0088 7.0088 7.7443 7.7443 8.6672 8.6672 9.1880 9.1880 k =-0.3196 0.3150 0.7370 ( 3196 PWs) bands (ev): -30.8427 -30.8427 -30.2841 -30.2841 -14.6852 -14.6852 -14.1527 -14.1527 -12.7937 -12.7937 -12.1201 -12.1201 -11.0548 -11.0548 -10.7622 -10.7622 2.4547 2.4547 3.1417 3.1417 3.4926 3.4926 4.7105 4.7105 7.0088 7.0088 7.7443 7.7443 8.6672 8.6672 9.1880 9.1880 k =-0.3107 0.3062 0.7446 ( 3204 PWs) bands (ev): -30.8427 -30.8427 -30.2841 -30.2841 -14.6852 -14.6852 -14.1527 -14.1527 -12.7936 -12.7936 -12.1203 -12.1203 -11.0548 -11.0548 -10.7622 -10.7622 2.4549 2.4549 3.1374 3.1374 3.4973 3.4973 4.7114 4.7114 7.0080 7.0080 7.7398 7.7398 8.6686 8.6686 9.1933 9.1933 k =-0.3018 0.2975 0.7522 ( 3203 PWs) bands (ev): -30.8427 -30.8427 -30.2840 -30.2840 -14.6851 -14.6851 -14.1528 -14.1528 -12.7933 -12.7933 -12.1207 -12.1207 -11.0547 -11.0547 -10.7623 -10.7623 2.4554 2.4554 3.1253 3.1253 3.5109 3.5109 4.7142 4.7142 7.0057 7.0057 7.7268 7.7268 8.6726 8.6726 9.2088 9.2088 k =-0.2930 0.2887 0.7598 ( 3203 PWs) bands (ev): -30.8428 -30.8428 -30.2840 -30.2840 -14.6849 -14.6849 -14.1529 -14.1529 -12.7927 -12.7927 -12.1215 -12.1215 -11.0544 -11.0544 -10.7625 -10.7625 2.4563 2.4563 3.1068 3.1068 3.5318 3.5318 4.7189 4.7189 7.0018 7.0018 7.7057 7.7057 8.6794 8.6794 9.2338 9.2338 k =-0.2841 0.2800 0.7674 ( 3211 PWs) bands (ev): -30.8429 -30.8429 -30.2839 -30.2839 -14.6847 -14.6847 -14.1532 -14.1532 -12.7918 -12.7918 -12.1225 -12.1225 -11.0541 -11.0541 -10.7627 -10.7627 2.4575 2.4575 3.0836 3.0836 3.5584 3.5584 4.7254 4.7254 6.9964 6.9964 7.6774 7.6774 8.6886 8.6886 9.2669 9.2669 k =-0.2752 0.2712 0.7750 ( 3215 PWs) bands (ev): -30.8430 -30.8430 -30.2837 -30.2837 -14.6845 -14.6845 -14.1535 -14.1535 -12.7907 -12.7907 -12.1238 -12.1238 -11.0537 -11.0537 -10.7630 -10.7630 2.4591 2.4591 3.0570 3.0570 3.5892 3.5892 4.7336 4.7336 6.9897 6.9897 7.6431 7.6431 8.7002 8.7002 9.3066 9.3066 k =-0.2663 0.2624 0.7826 ( 3218 PWs) bands (ev): -30.8432 -30.8432 -30.2836 -30.2836 -14.6841 -14.6841 -14.1538 -14.1538 -12.7894 -12.7894 -12.1254 -12.1254 -11.0532 -11.0532 -10.7634 -10.7634 2.4611 2.4611 3.0282 3.0282 3.6232 3.6232 4.7437 4.7437 6.9817 6.9817 7.6036 7.6036 8.7139 8.7139 9.3505 9.3505 k =-0.2574 0.2537 0.7902 ( 3216 PWs) bands (ev): -30.8433 -30.8433 -30.2834 -30.2834 -14.6838 -14.6838 -14.1542 -14.1542 -12.7878 -12.7878 -12.1272 -12.1272 -11.0526 -11.0526 -10.7638 -10.7638 2.4634 2.4634 2.9978 2.9978 3.6596 3.6596 4.7554 4.7554 6.9726 6.9726 7.5601 7.5601 8.7294 8.7294 9.3955 9.3955 k =-0.2574 0.2537 0.7902 ( 3216 PWs) bands (ev): -30.8433 -30.8433 -30.2834 -30.2834 -14.6838 -14.6838 -14.1542 -14.1542 -12.7878 -12.7878 -12.1272 -12.1272 -11.0526 -11.0526 -10.7638 -10.7638 2.4634 2.4634 2.9978 2.9978 3.6596 3.6596 4.7554 4.7554 6.9726 6.9726 7.5601 7.5601 8.7294 8.7294 9.3955 9.3955 k =-0.2457 0.2421 0.7902 ( 3224 PWs) bands (ev): -30.8315 -30.8315 -30.2957 -30.2957 -14.6793 -14.6793 -14.1711 -14.1711 -12.7752 -12.7752 -12.1404 -12.1404 -11.0391 -11.0391 -10.7634 -10.7634 2.4702 2.4702 2.9665 2.9665 3.7189 3.7189 4.7502 4.7502 6.9544 6.9544 7.5296 7.5296 8.7658 8.7658 9.4826 9.4826 k =-0.2340 0.2306 0.7902 ( 3230 PWs) bands (ev): -30.8195 -30.8195 -30.3082 -30.3082 -14.6744 -14.6744 -14.1880 -14.1880 -12.7624 -12.7624 -12.1539 -12.1539 -11.0260 -11.0260 -10.7633 -10.7633 2.4767 2.4767 2.9361 2.9361 3.7790 3.7790 4.7468 4.7468 6.9378 6.9378 7.4968 7.4968 8.8011 8.8011 9.4690 9.4690 k =-0.2223 0.2191 0.7902 ( 3230 PWs) bands (ev): -30.8075 -30.8075 -30.3207 -30.3207 -14.6690 -14.6690 -14.2047 -14.2047 -12.7492 -12.7492 -12.1676 -12.1676 -11.0131 -11.0131 -10.7634 -10.7634 2.4830 2.4830 2.9067 2.9067 3.8398 3.8398 4.7451 4.7451 6.9229 6.9229 7.4620 7.4620 8.8337 8.8337 9.4084 9.4084 k =-0.2106 0.2076 0.7902 ( 3234 PWs) bands (ev): -30.7953 -30.7953 -30.3333 -30.3333 -14.6633 -14.6633 -14.2213 -14.2213 -12.7358 -12.7358 -12.1816 -12.1816 -11.0004 -11.0004 -10.7639 -10.7639 2.4890 2.4890 2.8784 2.8784 3.9010 3.9010 4.7451 4.7451 6.9100 6.9100 7.4259 7.4259 8.8615 8.8615 9.3423 9.3423 k =-0.1989 0.1960 0.7902 ( 3233 PWs) bands (ev): -30.7831 -30.7831 -30.3459 -30.3459 -14.6571 -14.6571 -14.2379 -14.2379 -12.7222 -12.7222 -12.1959 -12.1959 -10.9881 -10.9881 -10.7647 -10.7647 2.4946 2.4946 2.8512 2.8512 3.9626 3.9626 4.7466 4.7466 6.8991 6.8991 7.3887 7.3887 8.8818 8.8818 9.2736 9.2736 k =-0.1872 0.1845 0.7902 ( 3233 PWs) bands (ev): -30.7708 -30.7708 -30.3586 -30.3586 -14.6505 -14.6505 -14.2543 -14.2543 -12.7083 -12.7083 -12.2104 -12.2104 -10.9761 -10.9761 -10.7658 -10.7658 2.4999 2.4999 2.8251 2.8251 4.0243 4.0243 4.7497 4.7497 6.8902 6.8902 7.3510 7.3510 8.8914 8.8914 9.2030 9.2030 k =-0.1755 0.1730 0.7902 ( 3235 PWs) bands (ev): -30.7584 -30.7584 -30.3713 -30.3713 -14.6435 -14.6435 -14.2706 -14.2706 -12.6941 -12.6941 -12.2251 -12.2251 -10.9644 -10.9644 -10.7672 -10.7672 2.5048 2.5048 2.8003 2.8003 4.0859 4.0859 4.7540 4.7540 6.8835 6.8835 7.3130 7.3130 8.8877 8.8877 9.1312 9.1312 k =-0.1638 0.1614 0.7902 ( 3231 PWs) bands (ev): -30.7459 -30.7459 -30.3841 -30.3841 -14.6360 -14.6360 -14.2867 -14.2867 -12.6798 -12.6798 -12.2400 -12.2400 -10.9530 -10.9530 -10.7689 -10.7689 2.5094 2.5094 2.7767 2.7767 4.1471 4.1471 4.7594 4.7594 6.8787 6.8787 7.2753 7.2753 8.8695 8.8695 9.0589 9.0589 k =-0.1521 0.1499 0.7902 ( 3230 PWs) bands (ev): -30.7334 -30.7334 -30.3970 -30.3970 -14.6282 -14.6282 -14.3027 -14.3027 -12.6652 -12.6652 -12.2551 -12.2551 -10.9419 -10.9419 -10.7709 -10.7709 2.5138 2.5138 2.7543 2.7543 4.2077 4.2077 4.7658 4.7658 6.8759 6.8759 7.2383 7.2383 8.8378 8.8378 8.9868 8.9868 k =-0.1404 0.1384 0.7902 ( 3235 PWs) bands (ev): -30.7208 -30.7208 -30.4099 -30.4099 -14.6199 -14.6199 -14.3185 -14.3185 -12.6505 -12.6505 -12.2704 -12.2704 -10.9311 -10.9311 -10.7733 -10.7733 2.5178 2.5178 2.7332 2.7332 4.2673 4.2673 4.7727 4.7727 6.8749 6.8749 7.2022 7.2022 8.7954 8.7954 8.9155 8.9155 k =-0.1287 0.1268 0.7902 ( 3234 PWs) bands (ev): -30.7082 -30.7082 -30.4228 -30.4228 -14.6112 -14.6112 -14.3341 -14.3341 -12.6355 -12.6355 -12.2859 -12.2859 -10.9207 -10.9207 -10.7760 -10.7760 2.5216 2.5216 2.7133 2.7133 4.3255 4.3255 4.7800 4.7800 6.8755 6.8755 7.1676 7.1676 8.7458 8.7458 8.8459 8.8459 k =-0.1170 0.1153 0.7902 ( 3240 PWs) bands (ev): -30.6955 -30.6955 -30.4358 -30.4358 -14.6022 -14.6022 -14.3496 -14.3496 -12.6204 -12.6204 -12.3015 -12.3015 -10.9106 -10.9106 -10.7790 -10.7790 2.5254 2.5254 2.6947 2.6947 4.3820 4.3820 4.7873 4.7873 6.8776 6.8776 7.1346 7.1346 8.6924 8.6924 8.7786 8.7786 k =-0.1053 0.1038 0.7902 ( 3238 PWs) bands (ev): -30.6827 -30.6827 -30.4488 -30.4488 -14.5927 -14.5927 -14.3648 -14.3648 -12.6051 -12.6051 -12.3172 -12.3172 -10.9008 -10.9008 -10.7824 -10.7824 2.5290 2.5290 2.6774 2.6774 4.4364 4.4364 4.7942 4.7942 6.8809 6.8809 7.1038 7.1038 8.6380 8.6380 8.7141 8.7141 k =-0.0936 0.0922 0.7902 ( 3237 PWs) bands (ev): -30.6699 -30.6699 -30.4618 -30.4618 -14.5829 -14.5829 -14.3798 -14.3798 -12.5896 -12.5896 -12.3330 -12.3330 -10.8913 -10.8913 -10.7861 -10.7861 2.5327 2.5327 2.6613 2.6613 4.4882 4.4882 4.8004 4.8004 6.8853 6.8853 7.0752 7.0752 8.5848 8.5848 8.6533 8.6533 k =-0.0819 0.0807 0.7902 ( 3233 PWs) bands (ev): -30.6571 -30.6571 -30.4748 -30.4748 -14.5727 -14.5727 -14.3947 -14.3947 -12.5740 -12.5740 -12.3490 -12.3490 -10.8822 -10.8822 -10.7901 -10.7901 2.5364 2.5364 2.6464 2.6464 4.5371 4.5371 4.8054 4.8054 6.8904 6.8904 7.0491 7.0491 8.5349 8.5349 8.5968 8.5968 k =-0.0702 0.0692 0.7902 ( 3225 PWs) bands (ev): -30.6442 -30.6442 -30.4878 -30.4878 -14.5621 -14.5621 -14.4092 -14.4092 -12.5583 -12.5583 -12.3650 -12.3650 -10.8734 -10.8734 -10.7945 -10.7945 2.5403 2.5403 2.6327 2.6327 4.5827 4.5827 4.8087 4.8087 6.8960 6.8960 7.0257 7.0257 8.4896 8.4896 8.5450 8.5450 k =-0.0585 0.0577 0.7902 ( 3225 PWs) bands (ev): -30.6313 -30.6313 -30.5009 -30.5009 -14.5511 -14.5511 -14.4236 -14.4236 -12.5425 -12.5425 -12.3811 -12.3811 -10.8650 -10.8650 -10.7992 -10.7992 2.5445 2.5445 2.6202 2.6202 4.6245 4.6245 4.8100 4.8100 6.9020 6.9020 7.0050 7.0050 8.4504 8.4504 8.4988 8.4988 k =-0.0468 0.0461 0.7902 ( 3225 PWs) bands (ev): -30.6183 -30.6183 -30.5140 -30.5140 -14.5398 -14.5398 -14.4376 -14.4376 -12.5265 -12.5265 -12.3973 -12.3973 -10.8569 -10.8569 -10.8042 -10.8042 2.5490 2.5490 2.6087 2.6087 4.6622 4.6622 4.8086 4.8086 6.9083 6.9083 6.9870 6.9870 8.4181 8.4181 8.4588 8.4588 k =-0.0351 0.0346 0.7902 ( 3222 PWs) bands (ev): -30.6053 -30.6053 -30.5270 -30.5270 -14.5281 -14.5281 -14.4515 -14.4515 -12.5105 -12.5105 -12.4135 -12.4135 -10.8491 -10.8491 -10.8096 -10.8096 2.5540 2.5540 2.5984 2.5984 4.6957 4.6957 4.8043 4.8043 6.9149 6.9149 6.9716 6.9716 8.3937 8.3937 8.4254 8.4254 k =-0.0234 0.0231 0.7902 ( 3226 PWs) bands (ev): -30.5923 -30.5923 -30.5401 -30.5401 -14.5162 -14.5162 -14.4650 -14.4650 -12.4944 -12.4944 -12.4297 -12.4297 -10.8417 -10.8417 -10.8153 -10.8153 2.5595 2.5595 2.5890 2.5890 4.7247 4.7247 4.7966 4.7966 6.9218 6.9218 6.9584 6.9584 8.3776 8.3776 8.3994 8.3994 k =-0.0117 0.0115 0.7902 ( 3224 PWs) bands (ev): -30.5793 -30.5793 -30.5532 -30.5532 -14.5038 -14.5038 -14.4782 -14.4782 -12.4783 -12.4783 -12.4459 -12.4459 -10.8346 -10.8346 -10.8214 -10.8214 2.5655 2.5655 2.5806 2.5806 4.7493 4.7493 4.7850 4.7850 6.9293 6.9293 6.9473 6.9473 8.3701 8.3701 8.3813 8.3813 k = 0.0000 0.0000 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4917 -14.4917 -14.4907 -14.4907 -12.4621 -12.4621 -12.4621 -12.4621 -10.8283 -10.8283 -10.8273 -10.8273 2.5706 2.5706 2.5747 2.5747 4.7689 4.7689 4.7697 4.7697 6.9372 6.9372 6.9381 6.9381 8.3710 8.3710 8.3718 8.3718 k = 0.0000 0.0000 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4917 -14.4917 -14.4907 -14.4907 -12.4621 -12.4621 -12.4621 -12.4621 -10.8283 -10.8283 -10.8273 -10.8273 2.5706 2.5706 2.5747 2.5747 4.7689 4.7689 4.7697 4.7697 6.9372 6.9372 6.9381 6.9381 8.3710 8.3710 8.3718 8.3718 k = 0.0114 0.0115 0.7902 ( 3222 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4921 -14.4921 -14.4903 -14.4903 -12.4643 -12.4643 -12.4599 -12.4599 -10.8294 -10.8294 -10.8263 -10.8263 2.5707 2.5707 2.5751 2.5751 4.7672 4.7672 4.7686 4.7686 6.9394 6.9394 6.9406 6.9406 8.3699 8.3699 8.3719 8.3719 k = 0.0227 0.0231 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4928 -14.4928 -14.4896 -14.4896 -12.4664 -12.4664 -12.4578 -12.4578 -10.8308 -10.8308 -10.8248 -10.8248 2.5710 2.5710 2.5762 2.5762 4.7624 4.7624 4.7649 4.7649 6.9460 6.9460 6.9477 6.9477 8.3676 8.3676 8.3712 8.3712 k = 0.0341 0.0346 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4935 -14.4935 -14.4889 -14.4889 -12.4685 -12.4685 -12.4556 -12.4556 -10.8322 -10.8322 -10.8234 -10.8234 2.5715 2.5715 2.5778 2.5778 4.7550 4.7550 4.7587 4.7587 6.9570 6.9570 6.9592 6.9592 8.3644 8.3644 8.3697 8.3697 k = 0.0455 0.0461 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4942 -14.4942 -14.4882 -14.4882 -12.4705 -12.4705 -12.4535 -12.4535 -10.8336 -10.8336 -10.8220 -10.8220 2.5724 2.5724 2.5799 2.5799 4.7451 4.7451 4.7499 4.7499 6.9721 6.9721 6.9749 6.9749 8.3605 8.3605 8.3676 8.3676 k = 0.0568 0.0577 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4950 -14.4950 -14.4875 -14.4875 -12.4725 -12.4725 -12.4514 -12.4514 -10.8350 -10.8350 -10.8206 -10.8206 2.5736 2.5736 2.5825 2.5825 4.7329 4.7329 4.7390 4.7390 6.9909 6.9909 6.9943 6.9943 8.3561 8.3561 8.3649 8.3649 k = 0.0682 0.0692 0.7902 ( 3228 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4957 -14.4957 -14.4869 -14.4869 -12.4745 -12.4745 -12.4494 -12.4494 -10.8363 -10.8363 -10.8192 -10.8192 2.5752 2.5752 2.5854 2.5854 4.7188 4.7188 4.7261 4.7261 7.0132 7.0132 7.0170 7.0170 8.3515 8.3515 8.3620 8.3620 k = 0.0795 0.0807 0.7902 ( 3226 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4964 -14.4964 -14.4862 -14.4862 -12.4764 -12.4764 -12.4474 -12.4474 -10.8376 -10.8376 -10.8179 -10.8179 2.5771 2.5771 2.5887 2.5887 4.7032 4.7032 4.7117 4.7117 7.0384 7.0384 7.0426 7.0426 8.3468 8.3468 8.3591 8.3591 k = 0.0909 0.0922 0.7902 ( 3222 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4971 -14.4971 -14.4856 -14.4856 -12.4781 -12.4781 -12.4455 -12.4455 -10.8388 -10.8388 -10.8166 -10.8166 2.5792 2.5792 2.5922 2.5922 4.6863 4.6863 4.6960 4.6960 7.0659 7.0659 7.0703 7.0703 8.3426 8.3426 8.3566 8.3566 k = 0.1023 0.1038 0.7902 ( 3222 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4977 -14.4977 -14.4850 -14.4850 -12.4799 -12.4799 -12.4437 -12.4437 -10.8400 -10.8400 -10.8154 -10.8154 2.5816 2.5816 2.5960 2.5960 4.6686 4.6686 4.6795 4.6795 7.0951 7.0951 7.0997 7.0997 8.3390 8.3390 8.3548 8.3548 k = 0.1136 0.1153 0.7902 ( 3218 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4983 -14.4983 -14.4845 -14.4845 -12.4815 -12.4815 -12.4419 -12.4419 -10.8411 -10.8411 -10.8142 -10.8142 2.5842 2.5842 2.5998 2.5998 4.6505 4.6505 4.6625 4.6625 7.1254 7.1254 7.1301 7.1301 8.3363 8.3363 8.3540 8.3540 k = 0.1250 0.1268 0.7902 ( 3230 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4989 -14.4989 -14.4840 -14.4840 -12.4830 -12.4830 -12.4403 -12.4403 -10.8422 -10.8422 -10.8131 -10.8131 2.5868 2.5868 2.6038 2.6038 4.6322 4.6322 4.6453 4.6453 7.1562 7.1562 7.1608 7.1608 8.3348 8.3348 8.3544 8.3544 k = 0.1364 0.1384 0.7902 ( 3228 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.4995 -14.4995 -14.4835 -14.4835 -12.4844 -12.4844 -12.4388 -12.4388 -10.8431 -10.8431 -10.8121 -10.8121 2.5895 2.5895 2.6077 2.6077 4.6143 4.6143 4.6284 4.6284 7.1868 7.1868 7.1912 7.1912 8.3347 8.3347 8.3562 8.3562 k = 0.1477 0.1499 0.7902 ( 3228 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5000 -14.5000 -14.4831 -14.4831 -12.4857 -12.4857 -12.4374 -12.4374 -10.8440 -10.8440 -10.8111 -10.8111 2.5923 2.5923 2.6116 2.6116 4.5969 4.5969 4.6121 4.6121 7.2166 7.2166 7.2207 7.2207 8.3362 8.3362 8.3596 8.3596 k = 0.1591 0.1614 0.7902 ( 3234 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5005 -14.5005 -14.4827 -14.4827 -12.4868 -12.4868 -12.4361 -12.4361 -10.8448 -10.8448 -10.8103 -10.8103 2.5949 2.5949 2.6153 2.6153 4.5805 4.5805 4.5966 4.5966 7.2449 7.2449 7.2487 7.2487 8.3392 8.3392 8.3645 8.3645 k = 0.1705 0.1730 0.7902 ( 3232 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5009 -14.5009 -14.4824 -14.4824 -12.4879 -12.4879 -12.4349 -12.4349 -10.8456 -10.8456 -10.8095 -10.8095 2.5975 2.5975 2.6188 2.6188 4.5653 4.5653 4.5822 4.5822 7.2712 7.2712 7.2745 7.2745 8.3437 8.3437 8.3709 8.3709 k = 0.1818 0.1845 0.7902 ( 3230 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5013 -14.5013 -14.4821 -14.4821 -12.4888 -12.4888 -12.4339 -12.4339 -10.8462 -10.8462 -10.8088 -10.8088 2.5998 2.5998 2.6220 2.6220 4.5516 4.5516 4.5693 4.5693 7.2949 7.2949 7.2978 7.2978 8.3493 8.3493 8.3784 8.3784 k = 0.1932 0.1960 0.7902 ( 3232 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5016 -14.5016 -14.4818 -14.4818 -12.4896 -12.4896 -12.4330 -12.4330 -10.8467 -10.8467 -10.8082 -10.8082 2.6019 2.6019 2.6248 2.6248 4.5395 4.5395 4.5580 4.5580 7.3157 7.3157 7.3181 7.3181 8.3558 8.3558 8.3866 8.3866 k = 0.2045 0.2076 0.7902 ( 3230 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5018 -14.5018 -14.4816 -14.4816 -12.4902 -12.4902 -12.4323 -12.4323 -10.8472 -10.8472 -10.8078 -10.8078 2.6037 2.6037 2.6272 2.6272 4.5294 4.5294 4.5484 4.5484 7.3331 7.3331 7.3351 7.3351 8.3624 8.3624 8.3949 8.3949 k = 0.2159 0.2191 0.7902 ( 3220 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5020 -14.5020 -14.4814 -14.4814 -12.4907 -12.4907 -12.4317 -12.4317 -10.8475 -10.8475 -10.8074 -10.8074 2.6051 2.6051 2.6291 2.6291 4.5214 4.5214 4.5409 4.5409 7.3469 7.3469 7.3486 7.3486 8.3686 8.3686 8.4025 8.4025 k = 0.2273 0.2306 0.7902 ( 3220 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5022 -14.5022 -14.4813 -14.4813 -12.4911 -12.4911 -12.4313 -12.4313 -10.8478 -10.8478 -10.8071 -10.8071 2.6062 2.6062 2.6306 2.6306 4.5156 4.5156 4.5354 4.5354 7.3569 7.3569 7.3583 7.3583 8.3737 8.3737 8.4086 8.4086 k = 0.2386 0.2421 0.7902 ( 3220 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5023 -14.5023 -14.4812 -14.4812 -12.4913 -12.4913 -12.4311 -12.4311 -10.8479 -10.8479 -10.8069 -10.8069 2.6068 2.6068 2.6314 2.6314 4.5120 4.5120 4.5320 4.5320 7.3629 7.3629 7.3641 7.3641 8.3771 8.3771 8.4126 8.4126 k = 0.2500 0.2537 0.7902 ( 3224 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5023 -14.5023 -14.4812 -14.4812 -12.4914 -12.4914 -12.4310 -12.4310 -10.8480 -10.8480 -10.8069 -10.8069 2.6070 2.6070 2.6317 2.6317 4.5108 4.5108 4.5309 4.5309 7.3649 7.3649 7.3661 7.3661 8.3782 8.3782 8.4140 8.4140 k = 0.2500 0.2537 0.7902 ( 3224 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5023 -14.5023 -14.4812 -14.4812 -12.4914 -12.4914 -12.4310 -12.4310 -10.8480 -10.8480 -10.8069 -10.8069 2.6070 2.6070 2.6317 2.6317 4.5108 4.5108 4.5309 4.5309 7.3649 7.3649 7.3661 7.3661 8.3782 8.3782 8.4140 8.4140 k = 0.2400 0.2635 0.7816 ( 3222 PWs) bands (ev): -30.5669 -30.5669 -30.5656 -30.5656 -14.5023 -14.5023 -14.4812 -14.4812 -12.4917 -12.4917 -12.4306 -12.4306 -10.8479 -10.8479 -10.8069 -10.8069 2.6030 2.6030 2.6362 2.6362 4.4896 4.4896 4.5497 4.5497 7.3353 7.3353 7.3962 7.3962 8.3771 8.3771 8.4183 8.4183 k = 0.2300 0.2734 0.7731 ( 3230 PWs) bands (ev): -30.5675 -30.5675 -30.5650 -30.5650 -14.5022 -14.5022 -14.4812 -14.4812 -12.4929 -12.4929 -12.4295 -12.4295 -10.8479 -10.8479 -10.8070 -10.8070 2.5948 2.5948 2.6458 2.6458 4.4589 4.4589 4.5732 4.5732 7.3052 7.3052 7.4277 7.4277 8.3760 8.3760 8.4287 8.4287 k = 0.2200 0.2832 0.7645 ( 3228 PWs) bands (ev): -30.5680 -30.5680 -30.5644 -30.5644 -14.5021 -14.5021 -14.4813 -14.4813 -12.4946 -12.4946 -12.4276 -12.4276 -10.8478 -10.8478 -10.8072 -10.8072 2.5858 2.5858 2.6571 2.6571 4.4257 4.4257 4.5945 4.5945 7.2753 7.2753 7.4597 7.4597 8.3783 8.3783 8.4424 8.4424 k = 0.2100 0.2931 0.7560 ( 3226 PWs) bands (ev): -30.5686 -30.5686 -30.5639 -30.5639 -14.5020 -14.5020 -14.4814 -14.4814 -12.4969 -12.4969 -12.4253 -12.4253 -10.8477 -10.8477 -10.8074 -10.8074 2.5769 2.5769 2.6692 2.6692 4.3908 4.3908 4.6132 4.6132 7.2452 7.2452 7.4919 7.4919 8.3860 8.3860 8.4577 8.4577 k = 0.2000 0.3029 0.7474 ( 3224 PWs) bands (ev): -30.5692 -30.5692 -30.5633 -30.5633 -14.5018 -14.5018 -14.4815 -14.4815 -12.4996 -12.4996 -12.4225 -12.4225 -10.8475 -10.8475 -10.8076 -10.8076 2.5683 2.5683 2.6819 2.6819 4.3546 4.3546 4.6291 4.6291 7.2148 7.2148 7.5241 7.5241 8.4004 8.4004 8.4741 8.4741 k = 0.1900 0.3128 0.7389 ( 3222 PWs) bands (ev): -30.5697 -30.5697 -30.5628 -30.5628 -14.5016 -14.5016 -14.4817 -14.4817 -12.5026 -12.5026 -12.4194 -12.4194 -10.8473 -10.8473 -10.8079 -10.8079 2.5601 2.5601 2.6949 2.6949 4.3175 4.3175 4.6423 4.6423 7.1839 7.1839 7.5556 7.5556 8.4220 8.4220 8.4919 8.4919 k = 0.1800 0.3227 0.7303 ( 3226 PWs) bands (ev): -30.5702 -30.5702 -30.5622 -30.5622 -14.5014 -14.5014 -14.4819 -14.4819 -12.5057 -12.5057 -12.4161 -12.4161 -10.8471 -10.8471 -10.8082 -10.8082 2.5524 2.5524 2.7081 2.7081 4.2797 4.2797 4.6528 4.6528 7.1525 7.1525 7.5858 7.5858 8.4513 8.4513 8.5116 8.5116 k = 0.1700 0.3325 0.7218 ( 3224 PWs) bands (ev): -30.5707 -30.5707 -30.5617 -30.5617 -14.5011 -14.5011 -14.4821 -14.4821 -12.5089 -12.5089 -12.4128 -12.4128 -10.8469 -10.8469 -10.8086 -10.8086 2.5452 2.5452 2.7216 2.7216 4.2418 4.2418 4.6609 4.6609 7.1208 7.1208 7.6139 7.6139 8.4881 8.4881 8.5343 8.5343 k = 0.1600 0.3424 0.7132 ( 3218 PWs) bands (ev): -30.5712 -30.5712 -30.5612 -30.5612 -14.5008 -14.5008 -14.4823 -14.4823 -12.5122 -12.5122 -12.4093 -12.4093 -10.8467 -10.8467 -10.8090 -10.8090 2.5386 2.5386 2.7351 2.7351 4.2040 4.2040 4.6667 4.6667 7.0888 7.0888 7.6393 7.6393 8.5316 8.5316 8.5614 8.5614 k = 0.1500 0.3522 0.7047 ( 3218 PWs) bands (ev): -30.5717 -30.5717 -30.5607 -30.5607 -14.5005 -14.5005 -14.4826 -14.4826 -12.5154 -12.5154 -12.4059 -12.4059 -10.8464 -10.8464 -10.8094 -10.8094 2.5324 2.5324 2.7486 2.7486 4.1666 4.1666 4.6704 4.6704 7.0568 7.0568 7.6612 7.6612 8.5786 8.5786 8.5968 8.5968 k = 0.1400 0.3621 0.6961 ( 3216 PWs) bands (ev): -30.5722 -30.5722 -30.5603 -30.5603 -14.5001 -14.5001 -14.4829 -14.4829 -12.5186 -12.5186 -12.4026 -12.4026 -10.8461 -10.8461 -10.8098 -10.8098 2.5268 2.5268 2.7621 2.7621 4.1300 4.1300 4.6724 4.6724 7.0251 7.0251 7.6792 7.6792 8.6211 8.6211 8.6485 8.6485 k = 0.1300 0.3719 0.6876 ( 3216 PWs) bands (ev): -30.5726 -30.5726 -30.5598 -30.5598 -14.4997 -14.4997 -14.4832 -14.4832 -12.5217 -12.5217 -12.3993 -12.3993 -10.8458 -10.8458 -10.8103 -10.8103 2.5216 2.5216 2.7753 2.7753 4.0944 4.0944 4.6728 4.6728 6.9941 6.9941 7.6932 7.6932 8.6641 8.6641 8.7111 8.7111 k = 0.1200 0.3818 0.6790 ( 3220 PWs) bands (ev): -30.5730 -30.5730 -30.5594 -30.5594 -14.4993 -14.4993 -14.4836 -14.4836 -12.5246 -12.5246 -12.3962 -12.3962 -10.8455 -10.8455 -10.8107 -10.8107 2.5169 2.5169 2.7883 2.7883 4.0602 4.0602 4.6720 4.6720 6.9639 6.9639 7.7031 7.7031 8.7121 8.7121 8.7796 8.7796 k = 0.1100 0.3916 0.6705 ( 3228 PWs) bands (ev): -30.5734 -30.5734 -30.5591 -30.5591 -14.4989 -14.4989 -14.4839 -14.4839 -12.5274 -12.5274 -12.3932 -12.3932 -10.8452 -10.8452 -10.8112 -10.8112 2.5127 2.5127 2.8009 2.8009 4.0276 4.0276 4.6702 4.6702 6.9351 6.9351 7.7093 7.7093 8.7653 8.7653 8.8523 8.8523 k = 0.1000 0.4015 0.6619 ( 3228 PWs) bands (ev): -30.5738 -30.5738 -30.5587 -30.5587 -14.4984 -14.4984 -14.4843 -14.4843 -12.5300 -12.5300 -12.3904 -12.3904 -10.8449 -10.8449 -10.8117 -10.8117 2.5089 2.5089 2.8130 2.8130 3.9968 3.9968 4.6677 4.6677 6.9077 6.9077 7.7124 7.7124 8.8237 8.8237 8.9279 8.9279 k = 0.0900 0.4114 0.6534 ( 3226 PWs) bands (ev): -30.5741 -30.5741 -30.5584 -30.5584 -14.4980 -14.4980 -14.4847 -14.4847 -12.5324 -12.5324 -12.3879 -12.3879 -10.8446 -10.8446 -10.8122 -10.8122 2.5056 2.5056 2.8245 2.8245 3.9682 3.9682 4.6646 4.6646 6.8822 6.8822 7.7129 7.7129 8.8865 8.8865 9.0051 9.0051 k = 0.0800 0.4212 0.6449 ( 3224 PWs) bands (ev): -30.5744 -30.5744 -30.5581 -30.5581 -14.4976 -14.4976 -14.4850 -14.4850 -12.5346 -12.5346 -12.3855 -12.3855 -10.8443 -10.8443 -10.8126 -10.8126 2.5027 2.5027 2.8353 2.8353 3.9419 3.9419 4.6613 4.6613 6.8587 6.8587 7.7114 7.7114 8.9530 8.9530 9.0824 9.0824 k = 0.0700 0.4311 0.6363 ( 3224 PWs) bands (ev): -30.5747 -30.5747 -30.5578 -30.5578 -14.4971 -14.4971 -14.4854 -14.4854 -12.5366 -12.5366 -12.3834 -12.3834 -10.8440 -10.8440 -10.8130 -10.8130 2.5001 2.5001 2.8451 2.8451 3.9180 3.9180 4.6580 4.6580 6.8375 6.8375 7.7085 7.7085 9.0224 9.0224 9.1581 9.1581 k = 0.0600 0.4409 0.6278 ( 3228 PWs) bands (ev): -30.5749 -30.5749 -30.5576 -30.5576 -14.4967 -14.4967 -14.4858 -14.4858 -12.5383 -12.5383 -12.3815 -12.3815 -10.8437 -10.8437 -10.8134 -10.8134 2.4980 2.4980 2.8540 2.8540 3.8970 3.8970 4.6547 4.6547 6.8188 6.8188 7.7050 7.7050 9.0937 9.0937 9.2306 9.2306 k = 0.0500 0.4508 0.6192 ( 3226 PWs) bands (ev): -30.5751 -30.5751 -30.5574 -30.5574 -14.4963 -14.4963 -14.4861 -14.4861 -12.5398 -12.5398 -12.3799 -12.3799 -10.8435 -10.8435 -10.8137 -10.8137 2.4962 2.4962 2.8618 2.8618 3.8788 3.8788 4.6517 4.6517 6.8027 6.8027 7.7011 7.7011 9.1662 9.1662 9.2978 9.2978 k = 0.0400 0.4606 0.6107 ( 3226 PWs) bands (ev): -30.5752 -30.5752 -30.5572 -30.5572 -14.4960 -14.4960 -14.4864 -14.4864 -12.5410 -12.5410 -12.3786 -12.3786 -10.8433 -10.8433 -10.8140 -10.8140 2.4947 2.4947 2.8684 2.8684 3.8637 3.8637 4.6490 4.6490 6.7893 6.7893 7.6974 7.6974 9.2387 9.2387 9.3574 9.3574 k = 0.0300 0.4705 0.6021 ( 3228 PWs) bands (ev): -30.5754 -30.5754 -30.5571 -30.5571 -14.4957 -14.4957 -14.4867 -14.4867 -12.5420 -12.5420 -12.3776 -12.3776 -10.8431 -10.8431 -10.8143 -10.8143 2.4936 2.4936 2.8736 2.8736 3.8517 3.8517 4.6468 4.6468 6.7788 6.7788 7.6942 7.6942 9.3102 9.3102 9.4073 9.4073 k = 0.0200 0.4803 0.5936 ( 3226 PWs) bands (ev): -30.5755 -30.5755 -30.5570 -30.5570 -14.4955 -14.4955 -14.4869 -14.4869 -12.5426 -12.5426 -12.3768 -12.3768 -10.8430 -10.8430 -10.8144 -10.8144 2.4928 2.4928 2.8774 2.8774 3.8432 3.8432 4.6452 4.6452 6.7713 6.7713 7.6917 7.6917 9.3795 9.3795 9.4452 9.4452 k = 0.0100 0.4902 0.5850 ( 3224 PWs) bands (ev): -30.5755 -30.5755 -30.5569 -30.5569 -14.4953 -14.4953 -14.4870 -14.4870 -12.5431 -12.5431 -12.3764 -12.3764 -10.8429 -10.8429 -10.8146 -10.8146 2.4924 2.4924 2.8797 2.8797 3.8380 3.8380 4.6442 4.6442 6.7667 6.7667 7.6901 7.6901 9.4436 9.4436 9.4692 9.4692 k = 0.0000 0.5001 0.5765 ( 3232 PWs) bands (ev): -30.5755 -30.5755 -30.5569 -30.5569 -14.4953 -14.4953 -14.4871 -14.4871 -12.5432 -12.5432 -12.3762 -12.3762 -10.8429 -10.8429 -10.8146 -10.8146 2.4922 2.4922 2.8805 2.8805 3.8362 3.8362 4.6439 4.6439 6.7652 6.7652 7.6896 7.6896 9.4772 9.4772 9.4836 9.4836 k = 0.0000 0.5001 0.5765 ( 3232 PWs) bands (ev): -30.5755 -30.5755 -30.5569 -30.5569 -14.4953 -14.4953 -14.4871 -14.4871 -12.5432 -12.5432 -12.3762 -12.3762 -10.8429 -10.8429 -10.8146 -10.8146 2.4922 2.4922 2.8805 2.8805 3.8362 3.8362 4.6439 4.6439 6.7652 6.7652 7.6896 7.6896 9.4772 9.4772 9.4836 9.4836 k = 0.0128 0.5075 0.5700 ( 3226 PWs) bands (ev): -30.5809 -30.5809 -30.5516 -30.5516 -14.5034 -14.5034 -14.4787 -14.4787 -12.5445 -12.5445 -12.3750 -12.3750 -10.8443 -10.8443 -10.8134 -10.8134 2.4921 2.4921 2.8811 2.8811 3.8361 3.8361 4.6435 4.6435 6.7657 6.7657 7.6922 7.6922 9.3793 9.3793 9.5230 9.5230 k = 0.0256 0.5149 0.5636 ( 3222 PWs) bands (ev): -30.5907 -30.5907 -30.5417 -30.5417 -14.5143 -14.5143 -14.4671 -14.4671 -12.5482 -12.5482 -12.3712 -12.3712 -10.8480 -10.8480 -10.8105 -10.8105 2.4918 2.4918 2.8829 2.8829 3.8356 3.8356 4.6422 4.6422 6.7673 6.7673 7.7000 7.7000 9.2785 9.2785 9.5199 9.5199 k = 0.0384 0.5223 0.5572 ( 3226 PWs) bands (ev): -30.6014 -30.6014 -30.5310 -30.5310 -14.5251 -14.5251 -14.4550 -14.4550 -12.5540 -12.5540 -12.3653 -12.3653 -10.8532 -10.8532 -10.8067 -10.8067 2.4912 2.4912 2.8860 2.8860 3.8347 3.8347 4.6402 4.6402 6.7699 6.7699 7.7129 7.7129 9.1790 9.1790 9.5155 9.5155 k = 0.0511 0.5297 0.5508 ( 3222 PWs) bands (ev): -30.6124 -30.6124 -30.5199 -30.5199 -14.5358 -14.5358 -14.4427 -14.4427 -12.5616 -12.5616 -12.3576 -12.3576 -10.8592 -10.8592 -10.8025 -10.8025 2.4904 2.4904 2.8902 2.8902 3.8333 3.8333 4.6375 4.6375 6.7735 6.7735 7.7310 7.7310 9.0811 9.0811 9.5106 9.5106 k = 0.0639 0.5371 0.5444 ( 3225 PWs) bands (ev): -30.6235 -30.6235 -30.5088 -30.5088 -14.5462 -14.5462 -14.4302 -14.4302 -12.5706 -12.5706 -12.3486 -12.3486 -10.8659 -10.8659 -10.7982 -10.7982 2.4894 2.4894 2.8956 2.8956 3.8314 3.8314 4.6343 4.6343 6.7782 6.7782 7.7541 7.7541 8.9850 8.9850 9.5053 9.5053 k = 0.0767 0.5445 0.5379 ( 3231 PWs) bands (ev): -30.6346 -30.6346 -30.4975 -30.4975 -14.5563 -14.5563 -14.4174 -14.4174 -12.5805 -12.5805 -12.3385 -12.3385 -10.8730 -10.8730 -10.7940 -10.7940 2.4883 2.4883 2.9021 2.9021 3.8288 3.8288 4.6306 4.6306 6.7839 6.7839 7.7822 7.7822 8.8908 8.8908 9.4994 9.4994 k = 0.0895 0.5519 0.5315 ( 3229 PWs) bands (ev): -30.6458 -30.6458 -30.4863 -30.4863 -14.5661 -14.5661 -14.4045 -14.4045 -12.5912 -12.5912 -12.3277 -12.3277 -10.8804 -10.8804 -10.7900 -10.7900 2.4870 2.4870 2.9098 2.9098 3.8254 3.8254 4.6267 4.6267 6.7905 6.7905 7.8152 7.8152 8.7987 8.7987 9.4930 9.4930 k = 0.1023 0.5593 0.5251 ( 3231 PWs) bands (ev): -30.6569 -30.6569 -30.4750 -30.4750 -14.5756 -14.5756 -14.3914 -14.3914 -12.6024 -12.6024 -12.3163 -12.3163 -10.8881 -10.8881 -10.7862 -10.7862 2.4855 2.4855 2.9184 2.9184 3.8209 3.8209 4.6228 4.6228 6.7982 6.7982 7.8528 7.8528 8.7090 8.7090 9.4860 9.4860 k = 0.1151 0.5667 0.5187 ( 3234 PWs) bands (ev): -30.6681 -30.6681 -30.4637 -30.4637 -14.5848 -14.5848 -14.3781 -14.3781 -12.6139 -12.6139 -12.3046 -12.3046 -10.8962 -10.8962 -10.7826 -10.7826 2.4840 2.4840 2.9280 2.9280 3.8152 3.8152 4.6191 4.6191 6.8067 6.8067 7.8951 7.8951 8.6218 8.6218 9.4782 9.4782 k = 0.1278 0.5741 0.5122 ( 3233 PWs) bands (ev): -30.6792 -30.6792 -30.4524 -30.4524 -14.5937 -14.5937 -14.3647 -14.3647 -12.6257 -12.6257 -12.2925 -12.2925 -10.9045 -10.9045 -10.7793 -10.7793 2.4825 2.4825 2.9386 2.9386 3.8081 3.8081 4.6158 4.6158 6.8162 6.8162 7.9416 7.9416 8.5373 8.5373 9.4697 9.4697 k = 0.1406 0.5815 0.5058 ( 3233 PWs) bands (ev): -30.6903 -30.6903 -30.4410 -30.4410 -14.6023 -14.6023 -14.3512 -14.3512 -12.6377 -12.6377 -12.2804 -12.2804 -10.9130 -10.9130 -10.7762 -10.7762 2.4809 2.4809 2.9499 2.9499 3.7995 3.7995 4.6131 4.6131 6.8265 6.8265 7.9923 7.9923 8.4557 8.4557 9.4605 9.4605 k = 0.1534 0.5889 0.4994 ( 3241 PWs) bands (ev): -30.7014 -30.7014 -30.4297 -30.4297 -14.6105 -14.6105 -14.3375 -14.3375 -12.6497 -12.6497 -12.2681 -12.2681 -10.9218 -10.9218 -10.7734 -10.7734 2.4793 2.4793 2.9620 2.9620 3.7891 3.7891 4.6112 4.6112 6.8375 6.8375 8.0468 8.0468 8.3773 8.3773 9.4506 9.4506 k = 0.1662 0.5963 0.4930 ( 3235 PWs) bands (ev): -30.7125 -30.7125 -30.4184 -30.4184 -14.6184 -14.6184 -14.3237 -14.3237 -12.6617 -12.6617 -12.2558 -12.2558 -10.9309 -10.9309 -10.7709 -10.7709 2.4777 2.4777 2.9748 2.9748 3.7768 3.7768 4.6105 4.6105 6.8494 6.8494 8.1047 8.1047 8.3025 8.3025 9.4401 9.4401 k = 0.1790 0.6037 0.4866 ( 3233 PWs) bands (ev): -30.7236 -30.7236 -30.4071 -30.4071 -14.6259 -14.6259 -14.3099 -14.3099 -12.6737 -12.6737 -12.2436 -12.2436 -10.9401 -10.9401 -10.7686 -10.7686 2.4761 2.4761 2.9882 2.9882 3.7626 3.7626 4.6109 4.6109 6.8619 6.8619 8.1642 8.1642 8.2325 8.2325 9.4291 9.4291 k = 0.1918 0.6111 0.4801 ( 3240 PWs) bands (ev): -30.7346 -30.7346 -30.3958 -30.3958 -14.6331 -14.6331 -14.2959 -14.2959 -12.6856 -12.6856 -12.2314 -12.2314 -10.9496 -10.9496 -10.7666 -10.7666 2.4746 2.4746 3.0020 3.0020 3.7463 3.7463 4.6127 4.6127 6.8749 6.8749 8.1596 8.1596 8.2330 8.2330 9.4181 9.4181 k = 0.2046 0.6185 0.4737 ( 3238 PWs) bands (ev): -30.7456 -30.7456 -30.3846 -30.3846 -14.6399 -14.6399 -14.2818 -14.2818 -12.6973 -12.6973 -12.2193 -12.2193 -10.9592 -10.9592 -10.7650 -10.7650 2.4732 2.4732 3.0163 3.0163 3.7279 3.7279 4.6159 4.6159 6.8885 6.8885 8.0973 8.0973 8.2971 8.2971 9.4072 9.4072 k = 0.2173 0.6259 0.4673 ( 3236 PWs) bands (ev): -30.7565 -30.7565 -30.3733 -30.3733 -14.6464 -14.6464 -14.2677 -14.2677 -12.7089 -12.7089 -12.2074 -12.2074 -10.9691 -10.9691 -10.7635 -10.7635 2.4718 2.4718 3.0307 3.0307 3.7075 3.7075 4.6207 4.6207 6.9023 6.9023 8.0380 8.0380 8.3632 8.3632 9.3970 9.3970 k = 0.2301 0.6333 0.4609 ( 3233 PWs) bands (ev): -30.7675 -30.7675 -30.3621 -30.3621 -14.6525 -14.6525 -14.2535 -14.2535 -12.7203 -12.7203 -12.1957 -12.1957 -10.9792 -10.9792 -10.7624 -10.7624 2.4703 2.4703 3.0453 3.0453 3.6852 3.6852 4.6270 4.6270 6.9164 6.9164 7.9830 7.9830 8.4292 8.4292 9.3879 9.3879 k = 0.2429 0.6407 0.4545 ( 3235 PWs) bands (ev): -30.7783 -30.7783 -30.3508 -30.3508 -14.6583 -14.6583 -14.2392 -14.2392 -12.7316 -12.7316 -12.1842 -12.1842 -10.9894 -10.9894 -10.7616 -10.7616 2.4689 2.4689 3.0599 3.0599 3.6611 3.6611 4.6349 4.6349 6.9306 6.9306 7.9328 7.9328 8.4932 8.4932 9.3804 9.3804 k = 0.2557 0.6481 0.4480 ( 3221 PWs) bands (ev): -30.7892 -30.7892 -30.3396 -30.3396 -14.6637 -14.6637 -14.2249 -14.2249 -12.7426 -12.7426 -12.1728 -12.1728 -10.9999 -10.9999 -10.7610 -10.7610 2.4674 2.4674 3.0745 3.0745 3.6354 3.6354 4.6442 4.6442 6.9447 6.9447 7.8875 7.8875 8.5527 8.5527 9.3735 9.3735 k = 0.2685 0.6555 0.4416 ( 3221 PWs) bands (ev): -30.8000 -30.8000 -30.3285 -30.3285 -14.6687 -14.6687 -14.2105 -14.2105 -12.7533 -12.7533 -12.1617 -12.1617 -11.0105 -11.0105 -10.7607 -10.7607 2.4657 2.4657 3.0888 3.0888 3.6084 3.6084 4.6550 4.6550 6.9585 6.9585 7.8475 7.8475 8.6049 8.6049 9.3614 9.3614 k = 0.2813 0.6629 0.4352 ( 3213 PWs) bands (ev): -30.8107 -30.8107 -30.3173 -30.3173 -14.6734 -14.6734 -14.1961 -14.1961 -12.7638 -12.7638 -12.1509 -12.1509 -11.0213 -11.0213 -10.7607 -10.7607 2.4638 2.4638 3.1028 3.1028 3.5803 3.5803 4.6671 4.6671 6.9719 6.9719 7.8130 7.8130 8.6459 8.6459 9.3307 9.3307 k = 0.2941 0.6703 0.4288 ( 3209 PWs) bands (ev): -30.8214 -30.8214 -30.3062 -30.3062 -14.6777 -14.6777 -14.1817 -14.1817 -12.7741 -12.7741 -12.1404 -12.1404 -11.0323 -11.0323 -10.7609 -10.7609 2.4614 2.4614 3.1163 3.1163 3.5513 3.5513 4.6804 4.6804 6.9849 6.9849 7.7843 7.7843 8.6719 8.6719 9.2826 9.2826 k = 0.3068 0.6777 0.4223 ( 3204 PWs) bands (ev): -30.8321 -30.8321 -30.2951 -30.2951 -14.6816 -14.6816 -14.1672 -14.1672 -12.7841 -12.7841 -12.1301 -12.1301 -11.0435 -11.0435 -10.7614 -10.7614 2.4585 2.4585 3.1293 3.1293 3.5220 3.5220 4.6949 4.6949 6.9972 6.9972 7.7613 7.7613 8.6796 8.6796 9.2322 9.2322 k = 0.3196 0.6851 0.4159 ( 3196 PWs) bands (ev): -30.8427 -30.8427 -30.2841 -30.2841 -14.6852 -14.6852 -14.1527 -14.1527 -12.7937 -12.7937 -12.1201 -12.1201 -11.0548 -11.0548 -10.7622 -10.7622 2.4547 2.4547 3.1417 3.1417 3.4926 3.4926 4.7105 4.7105 7.0088 7.0088 7.7443 7.7443 8.6672 8.6672 9.1880 9.1880 k = 0.3196 0.6851 0.4159 ( 3196 PWs) bands (ev): -30.8427 -30.8427 -30.2841 -30.2841 -14.6852 -14.6852 -14.1527 -14.1527 -12.7937 -12.7937 -12.1201 -12.1201 -11.0548 -11.0548 -10.7622 -10.7622 2.4547 2.4547 3.1417 3.1417 3.4926 3.4926 4.7105 4.7105 7.0088 7.0088 7.7443 7.7443 8.6672 8.6672 9.1880 9.1880 k = 0.3256 0.6792 0.4021 ( 3200 PWs) bands (ev): -30.8652 -30.8652 -30.2605 -30.2605 -14.6919 -14.6919 -14.1211 -14.1211 -12.8142 -12.8142 -12.0991 -12.0991 -11.0801 -11.0801 -10.7645 -10.7645 2.4450 2.4450 3.1675 3.1675 3.4300 3.4300 4.7455 4.7455 7.0347 7.0347 7.7159 7.7159 8.6218 8.6218 9.0909 9.0909 k = 0.3316 0.6733 0.3882 ( 3200 PWs) bands (ev): -30.8873 -30.8873 -30.2373 -30.2373 -14.6973 -14.6973 -14.0891 -14.0891 -12.8344 -12.8344 -12.0783 -12.0783 -11.1065 -11.1065 -10.7677 -10.7677 2.4343 2.4343 3.1931 3.1931 3.3689 3.3689 4.7807 4.7807 7.0634 7.0634 7.6921 7.6921 8.5828 8.5828 8.9817 8.9817 k = 0.3377 0.6673 0.3743 ( 3200 PWs) bands (ev): -30.9089 -30.9089 -30.2146 -30.2146 -14.7015 -14.7015 -14.0568 -14.0568 -12.8543 -12.8543 -12.0578 -12.0578 -11.1339 -11.1339 -10.7715 -10.7715 2.4231 2.4231 3.2185 3.2185 3.3094 3.3094 4.8155 4.8155 7.0948 7.0948 7.6729 7.6729 8.5505 8.5505 8.8669 8.8669 k = 0.3437 0.6614 0.3605 ( 3200 PWs) bands (ev): -30.9300 -30.9300 -30.1924 -30.1924 -14.7044 -14.7044 -14.0243 -14.0243 -12.8739 -12.8739 -12.0376 -12.0376 -11.1624 -11.1624 -10.7760 -10.7760 2.4117 2.4117 3.2427 3.2427 3.2523 3.2523 4.8492 4.8492 7.1290 7.1290 7.6582 7.6582 8.5247 8.5247 8.7494 8.7494 k = 0.3497 0.6555 0.3466 ( 3196 PWs) bands (ev): -30.9505 -30.9505 -30.1707 -30.1707 -14.7061 -14.7061 -13.9916 -13.9916 -12.8932 -12.8932 -12.0178 -12.0178 -11.1917 -11.1917 -10.7811 -10.7811 2.4005 2.4005 3.1952 3.1952 3.2680 3.2680 4.8814 4.8814 7.1658 7.1658 7.6481 7.6481 8.5050 8.5050 8.6318 8.6318 k = 0.3557 0.6496 0.3327 ( 3200 PWs) bands (ev): -30.9704 -30.9704 -30.1496 -30.1496 -14.7067 -14.7067 -13.9588 -13.9588 -12.9121 -12.9121 -11.9983 -11.9983 -11.2219 -11.2219 -10.7867 -10.7867 2.3897 2.3897 3.1409 3.1409 3.2917 3.2917 4.9117 4.9117 7.2053 7.2053 7.6427 7.6427 8.4806 8.4806 8.5264 8.5264 k = 0.3617 0.6436 0.3189 ( 3200 PWs) bands (ev): -30.9897 -30.9897 -30.1290 -30.1290 -14.7062 -14.7062 -13.9260 -13.9260 -12.9307 -12.9307 -11.9791 -11.9791 -11.2528 -11.2528 -10.7928 -10.7928 2.3796 2.3796 3.0884 3.0884 3.3146 3.3146 4.9396 4.9396 7.2473 7.2473 7.6418 7.6418 8.3856 8.3856 8.4996 8.4996 k = 0.3677 0.6377 0.3050 ( 3198 PWs) bands (ev): -31.0084 -31.0084 -30.1091 -30.1091 -14.7047 -14.7047 -13.8932 -13.8932 -12.9489 -12.9489 -11.9604 -11.9604 -11.2844 -11.2844 -10.7994 -10.7994 2.3702 2.3702 3.0377 3.0377 3.3366 3.3366 4.9651 4.9651 7.2919 7.2919 7.6454 7.6454 8.2714 8.2714 8.5009 8.5009 k = 0.3737 0.6318 0.2911 ( 3200 PWs) bands (ev): -31.0264 -31.0264 -30.0898 -30.0898 -14.7022 -14.7022 -13.8605 -13.8605 -12.9668 -12.9668 -11.9421 -11.9421 -11.3164 -11.3164 -10.8063 -10.8063 2.3617 2.3617 2.9890 2.9890 3.3576 3.3576 4.9879 4.9879 7.3389 7.3389 7.6533 7.6533 8.1581 8.1581 8.5107 8.5107 k = 0.3797 0.6259 0.2773 ( 3202 PWs) bands (ev): -31.0437 -31.0437 -30.0712 -30.0712 -14.6988 -14.6988 -13.8280 -13.8280 -12.9843 -12.9843 -11.9243 -11.9243 -11.3488 -11.3488 -10.8136 -10.8136 2.3542 2.3542 2.9422 2.9422 3.3775 3.3775 5.0079 5.0079 7.3883 7.3883 7.6656 7.6656 8.0474 8.0474 8.5275 8.5275 k = 0.3858 0.6199 0.2634 ( 3202 PWs) bands (ev): -31.0603 -31.0603 -30.0533 -30.0533 -14.6946 -14.6946 -13.7957 -13.7957 -13.0014 -13.0014 -11.9069 -11.9069 -11.3814 -11.3814 -10.8211 -10.8211 2.3477 2.3477 2.8974 2.8974 3.3964 3.3964 5.0253 5.0253 7.4397 7.4397 7.6819 7.6819 7.9399 7.9399 8.5505 8.5505 k = 0.3918 0.6140 0.2496 ( 3210 PWs) bands (ev): -31.0762 -31.0762 -30.0362 -30.0362 -14.6897 -14.6897 -13.7637 -13.7637 -13.0183 -13.0183 -11.8901 -11.8901 -11.4141 -11.4141 -10.8288 -10.8288 2.3423 2.3423 2.8547 2.8547 3.4140 3.4140 5.0401 5.0401 7.4932 7.4932 7.7020 7.7020 7.8363 7.8363 8.5791 8.5791 k = 0.3978 0.6081 0.2357 ( 3206 PWs) bands (ev): -31.0913 -31.0913 -30.0198 -30.0198 -14.6841 -14.6841 -13.7321 -13.7321 -13.0347 -13.0347 -11.8739 -11.8739 -11.4466 -11.4466 -10.8366 -10.8366 2.3379 2.3379 2.8141 2.8141 3.4304 3.4304 5.0524 5.0524 7.5484 7.5484 7.7257 7.7257 7.7369 7.7369 8.6128 8.6128 k = 0.4038 0.6022 0.2218 ( 3212 PWs) bands (ev): -31.1057 -31.1057 -30.0042 -30.0042 -14.6780 -14.6780 -13.7010 -13.7010 -13.0509 -13.0509 -11.8582 -11.8582 -11.4789 -11.4789 -10.8445 -10.8445 2.3345 2.3345 2.7756 2.7756 3.4457 3.4457 5.0624 5.0624 7.6041 7.6041 7.6428 7.6428 7.7529 7.7529 8.6506 8.6506 k = 0.4098 0.5962 0.2080 ( 3206 PWs) bands (ev): -31.1193 -31.1193 -29.9894 -29.9894 -14.6714 -14.6714 -13.6703 -13.6703 -13.0667 -13.0667 -11.8432 -11.8432 -11.5107 -11.5107 -10.8524 -10.8524 2.3321 2.3321 2.7393 2.7393 3.4597 3.4597 5.0704 5.0704 7.5502 7.5502 7.6644 7.6644 7.7829 7.7829 8.6914 8.6914 k = 0.4158 0.5903 0.1941 ( 3190 PWs) bands (ev): -31.1320 -31.1320 -29.9755 -29.9755 -14.6646 -14.6646 -13.6402 -13.6402 -13.0822 -13.0822 -11.8289 -11.8289 -11.5419 -11.5419 -10.8602 -10.8602 2.3306 2.3306 2.7051 2.7051 3.4726 3.4726 5.0766 5.0766 7.4649 7.4649 7.7233 7.7233 7.8156 7.8156 8.7152 8.7152 k = 0.4218 0.5844 0.1802 ( 3190 PWs) bands (ev): -31.1440 -31.1440 -29.9624 -29.9624 -14.6575 -14.6575 -13.6107 -13.6107 -13.0976 -13.0976 -11.8153 -11.8153 -11.5721 -11.5721 -10.8678 -10.8678 2.3298 2.3298 2.6732 2.6732 3.4843 3.4843 5.0812 5.0812 7.3845 7.3845 7.7829 7.7829 7.8504 7.8504 8.6629 8.6629 k = 0.4278 0.5785 0.1664 ( 3190 PWs) bands (ev): -31.1552 -31.1552 -29.9503 -29.9503 -14.6504 -14.6504 -13.5819 -13.5819 -13.1127 -13.1127 -11.8026 -11.8026 -11.6012 -11.6012 -10.8753 -10.8753 2.3297 2.3297 2.6435 2.6435 3.4948 3.4948 5.0844 5.0844 7.3094 7.3094 7.8424 7.8424 7.8873 7.8873 8.6074 8.6074 k = 0.4339 0.5725 0.1525 ( 3198 PWs) bands (ev): -31.1655 -31.1655 -29.9390 -29.9390 -14.6433 -14.6433 -13.5538 -13.5538 -13.1276 -13.1276 -11.7908 -11.7908 -11.6290 -11.6290 -10.8825 -10.8825 2.3301 2.3301 2.6161 2.6161 3.5043 3.5043 5.0866 5.0866 7.2397 7.2397 7.8999 7.8999 7.9268 7.9268 8.5546 8.5546 k = 0.4399 0.5666 0.1386 ( 3202 PWs) bands (ev): -31.1749 -31.1749 -29.9286 -29.9286 -14.6363 -14.6363 -13.5265 -13.5265 -13.1424 -13.1424 -11.7801 -11.7801 -11.6550 -11.6550 -10.8894 -10.8894 2.3311 2.3311 2.5910 2.5910 3.5127 3.5127 5.0879 5.0879 7.1757 7.1757 7.9504 7.9504 7.9729 7.9729 8.5050 8.5050 k = 0.4459 0.5607 0.1248 ( 3198 PWs) bands (ev): -31.1835 -31.1835 -29.9192 -29.9192 -14.6295 -14.6295 -13.4999 -13.4999 -13.1572 -13.1572 -11.7707 -11.7707 -11.6788 -11.6788 -10.8958 -10.8958 2.3324 2.3324 2.5682 2.5682 3.5201 3.5201 5.0885 5.0885 7.1174 7.1174 7.9916 7.9916 8.0264 8.0264 8.4591 8.4591 k = 0.4519 0.5548 0.1109 ( 3198 PWs) bands (ev): -31.1912 -31.1912 -29.9107 -29.9107 -14.6232 -14.6232 -13.4743 -13.4743 -13.1720 -13.1720 -11.7633 -11.7633 -11.6997 -11.6997 -10.9018 -10.9018 2.3339 2.3339 2.5477 2.5477 3.5265 3.5265 5.0886 5.0886 7.0649 7.0649 8.0288 8.0288 8.0808 8.0808 8.4172 8.4172 k = 0.4579 0.5488 0.0970 ( 3198 PWs) bands (ev): -31.1980 -31.1980 -29.9032 -29.9032 -14.6173 -14.6173 -13.4495 -13.4495 -13.1869 -13.1869 -11.7595 -11.7595 -11.7159 -11.7159 -10.9073 -10.9073 2.3356 2.3356 2.5296 2.5296 3.5321 3.5321 5.0884 5.0884 7.0184 7.0184 8.0635 8.0635 8.1328 8.1328 8.3795 8.3795 k = 0.4639 0.5429 0.0832 ( 3196 PWs) bands (ev): -31.2040 -31.2040 -29.8967 -29.8967 -14.6119 -14.6119 -13.4256 -13.4256 -13.2020 -13.2020 -11.7625 -11.7625 -11.7240 -11.7240 -10.9121 -10.9121 2.3372 2.3372 2.5139 2.5139 3.5368 3.5368 5.0879 5.0879 6.9779 6.9779 8.0953 8.0953 8.1811 8.1811 8.3463 8.3463 k = 0.4699 0.5370 0.0693 ( 3188 PWs) bands (ev): -31.2090 -31.2090 -29.8911 -29.8911 -14.6072 -14.6072 -13.4026 -13.4026 -13.2173 -13.2173 -11.7717 -11.7717 -11.7245 -11.7245 -10.9163 -10.9163 2.3388 2.3388 2.5006 2.5006 3.5407 3.5407 5.0874 5.0874 6.9435 6.9435 8.1238 8.1238 8.2245 8.2245 8.3179 8.3179 k = 0.4759 0.5311 0.0555 ( 3196 PWs) bands (ev): -31.2131 -31.2131 -29.8866 -29.8866 -14.6033 -14.6033 -13.3805 -13.3805 -13.2330 -13.2330 -11.7822 -11.7822 -11.7220 -11.7220 -10.9199 -10.9199 2.3403 2.3403 2.4897 2.4897 3.5438 3.5438 5.0868 5.0868 6.9153 6.9153 8.1482 8.1482 8.2619 8.2619 8.2944 8.2944 k = 0.4820 0.5251 0.0416 ( 3194 PWs) bands (ev): -31.2163 -31.2163 -29.8831 -29.8831 -14.6002 -14.6002 -13.3593 -13.3593 -13.2491 -13.2491 -11.7915 -11.7915 -11.7192 -11.7192 -10.9227 -10.9227 2.3415 2.3415 2.4812 2.4812 3.5462 3.5462 5.0863 5.0863 6.8933 6.8933 8.1679 8.1679 8.2752 8.2752 8.2931 8.2931 k = 0.4880 0.5192 0.0277 ( 3198 PWs) bands (ev): -31.2186 -31.2186 -29.8805 -29.8805 -14.5979 -14.5979 -13.3390 -13.3390 -13.2657 -13.2657 -11.7985 -11.7985 -11.7169 -11.7169 -10.9247 -10.9247 2.3424 2.3424 2.4751 2.4751 3.5479 3.5479 5.0859 5.0859 6.8776 6.8776 8.1824 8.1824 8.2621 8.2621 8.3153 8.3153 k = 0.4940 0.5133 0.0139 ( 3204 PWs) bands (ev): -31.2200 -31.2200 -29.8790 -29.8790 -14.5965 -14.5965 -13.3196 -13.3196 -13.2830 -13.2830 -11.8028 -11.8028 -11.7154 -11.7154 -10.9259 -10.9259 2.3429 2.3429 2.4714 2.4714 3.5489 3.5489 5.0857 5.0857 6.8681 6.8681 8.1914 8.1914 8.2541 8.2541 8.3291 8.3291 k = 0.5000 0.5073-0.0000 ( 3210 PWs) bands (ev): -31.2205 -31.2205 -29.8785 -29.8785 -14.5960 -14.5960 -13.3019 -13.3019 -13.2999 -13.2999 -11.8043 -11.8043 -11.7149 -11.7149 -10.9263 -10.9263 2.3431 2.3431 2.4702 2.4702 3.5492 3.5492 5.0856 5.0856 6.8650 6.8650 8.1944 8.1944 8.2514 8.2514 8.3338 8.3338 k = 0.5000 0.5073-0.0000 ( 3210 PWs) bands (ev): -31.2205 -31.2205 -29.8785 -29.8785 -14.5960 -14.5960 -13.3019 -13.3019 -13.2999 -13.2999 -11.8043 -11.8043 -11.7149 -11.7149 -10.9263 -10.9263 2.3431 2.3431 2.4702 2.4702 3.5492 3.5492 5.0856 5.0856 6.8650 6.8650 8.1944 8.1944 8.2514 8.2514 8.3338 8.3338 k = 0.4884 0.4955-0.0000 ( 3207 PWs) bands (ev): -31.2205 -31.2205 -29.8785 -29.8785 -14.5960 -14.5960 -13.3026 -13.3026 -13.2990 -13.2990 -11.8043 -11.8043 -11.7150 -11.7150 -10.9263 -10.9263 2.3327 2.3327 2.4790 2.4790 3.5489 3.5489 5.0852 5.0852 6.8715 6.8715 8.1939 8.1939 8.2520 8.2520 8.3322 8.3322 k = 0.4767 0.4838-0.0000 ( 3201 PWs) bands (ev): -31.2206 -31.2206 -29.8784 -29.8784 -14.5960 -14.5960 -13.3038 -13.3038 -13.2974 -13.2974 -11.8042 -11.8042 -11.7154 -11.7154 -10.9264 -10.9264 2.3070 2.3070 2.5000 2.5000 3.5480 3.5480 5.0843 5.0843 6.8907 6.8907 8.1925 8.1925 8.2537 8.2537 8.3274 8.3274 k = 0.4651 0.4720-0.0000 ( 3201 PWs) bands (ev): -31.2207 -31.2207 -29.8782 -29.8782 -14.5959 -14.5959 -13.3050 -13.3050 -13.2956 -13.2956 -11.8043 -11.8043 -11.7160 -11.7160 -10.9265 -10.9265 2.2730 2.2730 2.5263 2.5263 3.5465 3.5465 5.0831 5.0831 6.9221 6.9221 8.1901 8.1901 8.2566 8.2566 8.3196 8.3196 k = 0.4535 0.4602-0.0000 ( 3195 PWs) bands (ev): -31.2208 -31.2208 -29.8780 -29.8780 -14.5959 -14.5959 -13.3062 -13.3062 -13.2935 -13.2935 -11.8043 -11.8043 -11.7169 -11.7169 -10.9266 -10.9266 2.2338 2.2338 2.5548 2.5548 3.5444 3.5444 5.0823 5.0823 6.9645 6.9645 8.1868 8.1868 8.2606 8.2606 8.3089 8.3089 k = 0.4419 0.4484-0.0000 ( 3191 PWs) bands (ev): -31.2210 -31.2210 -29.8778 -29.8778 -14.5958 -14.5958 -13.3073 -13.3073 -13.2911 -13.2911 -11.8043 -11.8043 -11.7180 -11.7180 -10.9267 -10.9267 2.1909 2.1909 2.5844 2.5844 3.5417 3.5417 5.0826 5.0826 7.0167 7.0167 8.1824 8.1824 8.2657 8.2657 8.2953 8.2953 k = 0.4302 0.4366-0.0000 ( 3199 PWs) bands (ev): -31.2213 -31.2213 -29.8775 -29.8775 -14.5957 -14.5957 -13.3085 -13.3085 -13.2885 -13.2885 -11.8044 -11.8044 -11.7192 -11.7192 -10.9269 -10.9269 2.1448 2.1448 2.6146 2.6146 3.5384 3.5384 5.0848 5.0848 7.0770 7.0770 8.1770 8.1770 8.2716 8.2716 8.2793 8.2793 k = 0.4186 0.4248-0.0000 ( 3197 PWs) bands (ev): -31.2216 -31.2216 -29.8771 -29.8771 -14.5955 -14.5955 -13.3096 -13.3096 -13.2857 -13.2857 -11.8046 -11.8046 -11.7206 -11.7206 -10.9271 -10.9271 2.0957 2.0957 2.6456 2.6456 3.5346 3.5346 5.0896 5.0896 7.1436 7.1436 8.1704 8.1704 8.2604 8.2604 8.2790 8.2790 k = 0.4070 0.4130-0.0000 ( 3187 PWs) bands (ev): -31.2219 -31.2219 -29.8767 -29.8767 -14.5954 -14.5954 -13.3108 -13.3108 -13.2826 -13.2826 -11.8049 -11.8049 -11.7222 -11.7222 -10.9274 -10.9274 2.0438 2.0438 2.6773 2.6773 3.5303 3.5303 5.0975 5.0975 7.2143 7.2143 8.1627 8.1627 8.2398 8.2398 8.2869 8.2869 k = 0.3953 0.4012-0.0000 ( 3193 PWs) bands (ev): -31.2223 -31.2223 -29.8762 -29.8762 -14.5952 -14.5952 -13.3120 -13.3120 -13.2792 -13.2792 -11.8053 -11.8053 -11.7238 -11.7238 -10.9277 -10.9277 1.9895 1.9895 2.7101 2.7101 3.5256 3.5256 5.1092 5.1092 7.2868 7.2868 8.1536 8.1536 8.2173 8.2173 8.2956 8.2956 k = 0.3837 0.3894-0.0000 ( 3193 PWs) bands (ev): -31.2227 -31.2227 -29.8757 -29.8757 -14.5951 -14.5951 -13.3133 -13.3133 -13.2756 -13.2756 -11.8060 -11.8060 -11.7254 -11.7254 -10.9279 -10.9279 1.9328 1.9328 2.7439 2.7439 3.5204 3.5204 5.1250 5.1250 7.3583 7.3583 8.1431 8.1431 8.1934 8.1934 8.3051 8.3051 k = 0.3721 0.3776-0.0000 ( 3197 PWs) bands (ev): -31.2232 -31.2232 -29.8752 -29.8752 -14.5949 -14.5949 -13.3146 -13.3146 -13.2717 -13.2717 -11.8068 -11.8068 -11.7270 -11.7270 -10.9282 -10.9282 1.8741 1.8741 2.7791 2.7791 3.5149 3.5149 5.1452 5.1452 7.4256 7.4256 8.1307 8.1307 8.1687 8.1687 8.3152 8.3152 k = 0.3605 0.3658-0.0000 ( 3197 PWs) bands (ev): -31.2236 -31.2236 -29.8746 -29.8746 -14.5947 -14.5947 -13.3159 -13.3159 -13.2676 -13.2676 -11.8080 -11.8080 -11.7285 -11.7285 -10.9286 -10.9286 1.8136 1.8136 2.8157 2.8157 3.5091 3.5091 5.1699 5.1699 7.4849 7.4849 8.1156 8.1156 8.1442 8.1442 8.3258 8.3258 k = 0.3488 0.3540-0.0000 ( 3199 PWs) bands (ev): -31.2242 -31.2242 -29.8740 -29.8740 -14.5945 -14.5945 -13.3173 -13.3173 -13.2632 -13.2632 -11.8094 -11.8094 -11.7299 -11.7299 -10.9289 -10.9289 1.7516 1.7516 2.8539 2.8539 3.5029 3.5029 5.1993 5.1993 7.5323 7.5323 8.0962 8.0962 8.1217 8.1217 8.3368 8.3368 k = 0.3372 0.3422-0.0000 ( 3211 PWs) bands (ev): -31.2247 -31.2247 -29.8733 -29.8733 -14.5943 -14.5943 -13.3187 -13.3187 -13.2586 -13.2586 -11.8113 -11.8113 -11.7310 -11.7310 -10.9293 -10.9293 1.6884 1.6884 2.8938 2.8938 3.4965 3.4965 5.2332 5.2332 7.5636 7.5636 8.0719 8.0719 8.1021 8.1021 8.3481 8.3481 k = 0.3256 0.3304-0.0000 ( 3211 PWs) bands (ev): -31.2253 -31.2253 -29.8726 -29.8726 -14.5940 -14.5940 -13.3202 -13.3202 -13.2538 -13.2538 -11.8135 -11.8135 -11.7319 -11.7319 -10.9296 -10.9296 1.6245 1.6245 2.9355 2.9355 3.4900 3.4900 5.2715 5.2715 7.5759 7.5759 8.0445 8.0445 8.0838 8.0838 8.3595 8.3595 k = 0.3140 0.3186-0.0000 ( 3215 PWs) bands (ev): -31.2258 -31.2258 -29.8719 -29.8719 -14.5938 -14.5938 -13.3217 -13.3217 -13.2488 -13.2488 -11.8161 -11.8161 -11.7326 -11.7326 -10.9300 -10.9300 1.5600 1.5600 2.9792 2.9792 3.4832 3.4832 5.3142 5.3142 7.5677 7.5677 8.0157 8.0157 8.0653 8.0653 8.3709 8.3709 k = 0.3023 0.3068-0.0000 ( 3219 PWs) bands (ev): -31.2264 -31.2264 -29.8712 -29.8712 -14.5936 -14.5936 -13.3233 -13.3233 -13.2436 -13.2436 -11.8192 -11.8192 -11.7329 -11.7329 -10.9303 -10.9303 1.4953 1.4953 3.0249 3.0249 3.4764 3.4764 5.3608 5.3608 7.5399 7.5399 7.9862 7.9862 8.0459 8.0459 8.3823 8.3823 k = 0.2907 0.2950-0.0000 ( 3221 PWs) bands (ev): -31.2271 -31.2271 -29.8704 -29.8704 -14.5933 -14.5933 -13.3249 -13.3249 -13.2383 -13.2383 -11.8227 -11.8227 -11.7329 -11.7329 -10.9307 -10.9307 1.4307 1.4307 3.0727 3.0727 3.4695 3.4695 5.4112 5.4112 7.4951 7.4951 7.9564 7.9564 8.0256 8.0256 8.3936 8.3936 k = 0.2791 0.2832-0.0000 ( 3225 PWs) bands (ev): -31.2277 -31.2277 -29.8697 -29.8697 -14.5931 -14.5931 -13.3266 -13.3266 -13.2328 -13.2328 -11.8266 -11.8266 -11.7326 -11.7326 -10.9310 -10.9310 1.3665 1.3665 3.1226 3.1226 3.4626 3.4626 5.4650 5.4650 7.4363 7.4363 7.9267 7.9267 8.0042 8.0042 8.4046 8.4046 k = 0.2674 0.2714-0.0000 ( 3217 PWs) bands (ev): -31.2283 -31.2283 -29.8689 -29.8689 -14.5928 -14.5928 -13.3282 -13.3282 -13.2272 -13.2272 -11.8308 -11.8308 -11.7321 -11.7321 -10.9314 -10.9314 1.3030 1.3030 3.1747 3.1747 3.4558 3.4558 5.5218 5.5218 7.3670 7.3670 7.8973 7.8973 7.9818 7.9818 8.4152 8.4152 k = 0.2558 0.2596-0.0000 ( 3213 PWs) bands (ev): -31.2290 -31.2290 -29.8681 -29.8681 -14.5926 -14.5926 -13.3299 -13.3299 -13.2215 -13.2215 -11.8353 -11.8353 -11.7313 -11.7313 -10.9317 -10.9317 1.2405 1.2405 3.2291 3.2291 3.4490 3.4490 5.5810 5.5810 7.2899 7.2899 7.8682 7.8682 7.9586 7.9586 8.4253 8.4253 k = 0.2442 0.2478-0.0000 ( 3215 PWs) bands (ev): -31.2296 -31.2296 -29.8673 -29.8673 -14.5923 -14.5923 -13.3316 -13.3316 -13.2158 -13.2158 -11.8400 -11.8400 -11.7303 -11.7303 -10.9320 -10.9320 1.1792 1.1792 3.2856 3.2856 3.4423 3.4423 5.6422 5.6422 7.2074 7.2074 7.8397 7.8397 7.9346 7.9346 8.4349 8.4349 k = 0.2326 0.2360-0.0000 ( 3219 PWs) bands (ev): -31.2302 -31.2302 -29.8665 -29.8665 -14.5921 -14.5921 -13.3333 -13.3333 -13.2100 -13.2100 -11.8450 -11.8450 -11.7291 -11.7291 -10.9323 -10.9323 1.1193 1.1193 3.3443 3.3443 3.4359 3.4359 5.7045 5.7045 7.1215 7.1215 7.8119 7.8119 7.9099 7.9099 8.4437 8.4437 k = 0.2209 0.2242-0.0000 ( 3221 PWs) bands (ev): -31.2309 -31.2309 -29.8657 -29.8657 -14.5919 -14.5919 -13.3350 -13.3350 -13.2043 -13.2043 -11.8501 -11.8501 -11.7278 -11.7278 -10.9326 -10.9326 1.0611 1.0611 3.4043 3.4043 3.4306 3.4306 5.7672 5.7672 7.0339 7.0339 7.7848 7.7848 7.8849 7.8849 8.4515 8.4515 k = 0.2093 0.2124-0.0000 ( 3207 PWs) bands (ev): -31.2315 -31.2315 -29.8650 -29.8650 -14.5916 -14.5916 -13.3366 -13.3366 -13.1985 -13.1985 -11.8554 -11.8554 -11.7263 -11.7263 -10.9329 -10.9329 1.0049 1.0049 3.4221 3.4221 3.4700 3.4700 5.8288 5.8288 6.9465 6.9465 7.7587 7.7587 7.8595 7.8595 8.4574 8.4574 k = 0.1977 0.2006-0.0000 ( 3207 PWs) bands (ev): -31.2321 -31.2321 -29.8642 -29.8642 -14.5914 -14.5914 -13.3383 -13.3383 -13.1929 -13.1929 -11.8606 -11.8606 -11.7248 -11.7248 -10.9331 -10.9331 0.9507 0.9507 3.4166 3.4166 3.5352 3.5352 5.8876 5.8876 6.8613 6.8613 7.7335 7.7335 7.8341 7.8341 8.4542 8.4542 k = 0.1860 0.1888-0.0000 ( 3209 PWs) bands (ev): -31.2327 -31.2327 -29.8635 -29.8635 -14.5912 -14.5912 -13.3399 -13.3399 -13.1873 -13.1873 -11.8659 -11.8659 -11.7232 -11.7232 -10.9334 -10.9334 0.8987 0.8987 3.4109 3.4109 3.6029 3.6029 5.9408 5.9408 6.7812 6.7812 7.7094 7.7094 7.8088 7.8088 8.4356 8.4356 k = 0.1744 0.1770-0.0000 ( 3213 PWs) bands (ev): -31.2333 -31.2333 -29.8628 -29.8628 -14.5910 -14.5910 -13.3414 -13.3414 -13.1819 -13.1819 -11.8711 -11.8711 -11.7216 -11.7216 -10.9336 -10.9336 0.8491 0.8491 3.4055 3.4055 3.6728 3.6728 5.9843 5.9843 6.7106 6.7106 7.6864 7.6864 7.7839 7.7839 8.4131 8.4131 k = 0.1628 0.1652-0.0000 ( 3217 PWs) bands (ev): -31.2338 -31.2338 -29.8621 -29.8621 -14.5908 -14.5908 -13.3429 -13.3429 -13.1766 -13.1766 -11.8763 -11.8763 -11.7199 -11.7199 -10.9338 -10.9338 0.8021 0.8021 3.4003 3.4003 3.7450 3.7450 6.0117 6.0117 6.6554 6.6554 7.6647 7.6647 7.7595 7.7595 8.3893 8.3893 k = 0.1512 0.1534-0.0000 ( 3213 PWs) bands (ev): -31.2344 -31.2344 -29.8615 -29.8615 -14.5906 -14.5906 -13.3444 -13.3444 -13.1715 -13.1715 -11.8813 -11.8813 -11.7183 -11.7183 -10.9339 -10.9339 0.7578 0.7578 3.3955 3.3955 3.8192 3.8192 6.0162 6.0162 6.6224 6.6224 7.6441 7.6441 7.7358 7.7358 8.3650 8.3650 k = 0.1395 0.1416-0.0000 ( 3215 PWs) bands (ev): -31.2349 -31.2349 -29.8608 -29.8608 -14.5904 -14.5904 -13.3458 -13.3458 -13.1666 -13.1666 -11.8861 -11.8861 -11.7167 -11.7167 -10.9341 -10.9341 0.7163 0.7163 3.3909 3.3909 3.8955 3.8955 5.9933 5.9933 6.6157 6.6157 7.6249 7.6249 7.7131 7.7131 8.3404 8.3404 k = 0.1279 0.1298-0.0000 ( 3211 PWs) bands (ev): -31.2353 -31.2353 -29.8602 -29.8602 -14.5902 -14.5902 -13.3471 -13.3471 -13.1620 -13.1620 -11.8907 -11.8907 -11.7152 -11.7152 -10.9342 -10.9342 0.6778 0.6778 3.3867 3.3867 3.9738 3.9738 5.9451 5.9451 6.6327 6.6327 7.6071 7.6071 7.6914 7.6914 8.3158 8.3158 k = 0.1163 0.1180-0.0000 ( 3211 PWs) bands (ev): -31.2358 -31.2358 -29.8597 -29.8597 -14.5901 -14.5901 -13.3483 -13.3483 -13.1577 -13.1577 -11.8950 -11.8950 -11.7137 -11.7137 -10.9344 -10.9344 0.6422 0.6422 3.3828 3.3828 4.0541 4.0541 5.8783 5.8783 6.6665 6.6665 7.5907 7.5907 7.6711 7.6711 8.2913 8.2913 k = 0.1047 0.1062-0.0000 ( 3211 PWs) bands (ev): -31.2362 -31.2362 -29.8592 -29.8592 -14.5899 -14.5899 -13.3494 -13.3494 -13.1536 -13.1536 -11.8991 -11.8991 -11.7123 -11.7123 -10.9345 -10.9345 0.6098 0.6098 3.3793 3.3793 4.1362 4.1362 5.7992 5.7992 6.7100 6.7100 7.5757 7.5757 7.6523 7.6523 8.2672 8.2672 k = 0.0930 0.0944-0.0000 ( 3207 PWs) bands (ev): -31.2365 -31.2365 -29.8587 -29.8587 -14.5898 -14.5898 -13.3505 -13.3505 -13.1500 -13.1500 -11.9028 -11.9028 -11.7111 -11.7111 -10.9345 -10.9345 0.5806 0.5806 3.3761 3.3761 4.2202 4.2202 5.7126 5.7126 6.7579 6.7579 7.5622 7.5622 7.6351 7.6351 8.2436 8.2436 k = 0.0814 0.0826-0.0000 ( 3207 PWs) bands (ev): -31.2369 -31.2369 -29.8583 -29.8583 -14.5897 -14.5897 -13.3514 -13.3514 -13.1467 -13.1467 -11.9061 -11.9061 -11.7099 -11.7099 -10.9346 -10.9346 0.5547 0.5547 3.3733 3.3733 4.3058 4.3058 5.6213 5.6213 6.8067 6.8067 7.5502 7.5502 7.6196 7.6196 8.2210 8.2210 k = 0.0698 0.0708-0.0000 ( 3209 PWs) bands (ev): -31.2372 -31.2372 -29.8580 -29.8580 -14.5896 -14.5896 -13.3522 -13.3522 -13.1437 -13.1437 -11.9091 -11.9091 -11.7089 -11.7089 -10.9347 -10.9347 0.5321 0.5321 3.3709 3.3709 4.3931 4.3931 5.5273 5.5273 6.8537 6.8537 7.5397 7.5397 7.6060 7.6060 8.1997 8.1997 k = 0.0581 0.0590-0.0000 ( 3205 PWs) bands (ev): -31.2374 -31.2374 -29.8577 -29.8577 -14.5895 -14.5895 -13.3529 -13.3529 -13.1412 -13.1412 -11.9117 -11.9117 -11.7080 -11.7080 -10.9347 -10.9347 0.5128 0.5128 3.3688 3.3688 4.4818 4.4818 5.4317 5.4317 6.8970 6.8970 7.5308 7.5308 7.5944 7.5944 8.1802 8.1802 k = 0.0465 0.0472-0.0000 ( 3205 PWs) bands (ev): -31.2376 -31.2376 -29.8574 -29.8574 -14.5894 -14.5894 -13.3535 -13.3535 -13.1391 -13.1391 -11.9138 -11.9138 -11.7073 -11.7073 -10.9348 -10.9348 0.4971 0.4971 3.3671 3.3671 4.5719 4.5719 5.3353 5.3353 6.9348 6.9348 7.5235 7.5235 7.5849 7.5849 8.1630 8.1630 k = 0.0349 0.0354-0.0000 ( 3205 PWs) bands (ev): -31.2378 -31.2378 -29.8572 -29.8572 -14.5894 -14.5894 -13.3539 -13.3539 -13.1375 -13.1375 -11.9154 -11.9154 -11.7067 -11.7067 -10.9348 -10.9348 0.4848 0.4848 3.3658 3.3658 4.6632 4.6632 5.2389 5.2389 6.9658 6.9658 7.5178 7.5178 7.5775 7.5775 8.1488 8.1488 k = 0.0233 0.0236-0.0000 ( 3215 PWs) bands (ev): -31.2379 -31.2379 -29.8571 -29.8571 -14.5893 -14.5893 -13.3543 -13.3543 -13.1363 -13.1363 -11.9166 -11.9166 -11.7063 -11.7063 -10.9348 -10.9348 0.4759 0.4759 3.3649 3.3649 4.7552 4.7552 5.1430 5.1430 6.9889 6.9889 7.5137 7.5137 7.5722 7.5722 8.1380 8.1380 k = 0.0116 0.0118-0.0000 ( 3221 PWs) bands (ev): -31.2380 -31.2380 -29.8570 -29.8570 -14.5893 -14.5893 -13.3545 -13.3545 -13.1356 -13.1356 -11.9174 -11.9174 -11.7061 -11.7061 -10.9349 -10.9349 0.4706 0.4706 3.3643 3.3643 4.8464 4.8464 5.0494 5.0494 7.0031 7.0031 7.5113 7.5113 7.5690 7.5690 8.1314 8.1314 k = 0.0000 0.0000 0.0000 ( 3217 PWs) bands (ev): -31.2380 -31.2380 -29.8570 -29.8570 -14.5893 -14.5893 -13.3545 -13.3545 -13.1354 -13.1354 -11.9176 -11.9176 -11.7060 -11.7060 -10.9349 -10.9349 0.4689 0.4689 3.3641 3.3641 4.9131 4.9131 4.9819 4.9819 7.0079 7.0079 7.5105 7.5105 7.5679 7.5679 8.1291 8.1291 k = 0.0000 0.0000 0.0000 ( 3217 PWs) bands (ev): -31.2380 -31.2380 -29.8570 -29.8570 -14.5893 -14.5893 -13.3545 -13.3545 -13.1354 -13.1354 -11.9176 -11.9176 -11.7060 -11.7060 -10.9349 -10.9349 0.4689 0.4689 3.3641 3.3641 4.9131 4.9131 4.9819 4.9819 7.0079 7.0079 7.5105 7.5105 7.5679 7.5679 8.1291 8.1291 k = 0.0099-0.0098 0.0085 ( 3213 PWs) bands (ev): -31.2380 -31.2380 -29.8570 -29.8570 -14.5893 -14.5893 -13.3545 -13.3545 -13.1355 -13.1355 -11.9175 -11.9175 -11.7060 -11.7060 -10.9348 -10.9348 0.4705 0.4705 3.3626 3.3626 4.9140 4.9140 4.9803 4.9803 7.0095 7.0095 7.5102 7.5102 7.5608 7.5608 8.1363 8.1363 k = 0.0199-0.0196 0.0170 ( 3221 PWs) bands (ev): -31.2379 -31.2379 -29.8571 -29.8571 -14.5893 -14.5893 -13.3546 -13.3546 -13.1358 -13.1358 -11.9171 -11.9171 -11.7061 -11.7061 -10.9348 -10.9348 0.4756 0.4756 3.3580 3.3580 4.9166 4.9166 4.9756 4.9756 7.0142 7.0142 7.5089 7.5089 7.5415 7.5415 8.1567 8.1567 k = 0.0298-0.0294 0.0255 ( 3219 PWs) bands (ev): -31.2378 -31.2378 -29.8572 -29.8572 -14.5894 -14.5894 -13.3547 -13.3547 -13.1363 -13.1363 -11.9165 -11.9165 -11.7062 -11.7062 -10.9347 -10.9347 0.4840 0.4840 3.3505 3.3505 4.9208 4.9208 4.9679 4.9679 7.0221 7.0221 7.4994 7.4994 7.5203 7.5203 8.1870 8.1870 k = 0.0398-0.0392 0.0340 ( 3219 PWs) bands (ev): -31.2377 -31.2377 -29.8573 -29.8573 -14.5894 -14.5894 -13.3548 -13.3548 -13.1370 -13.1370 -11.9156 -11.9156 -11.7063 -11.7063 -10.9347 -10.9347 0.4957 0.4957 3.3401 3.3401 4.9264 4.9264 4.9570 4.9570 7.0331 7.0331 7.4676 7.4676 7.5151 7.5151 8.2235 8.2235 k = 0.0497-0.0490 0.0425 ( 3219 PWs) bands (ev): -31.2376 -31.2376 -29.8575 -29.8575 -14.5895 -14.5895 -13.3549 -13.3549 -13.1380 -13.1380 -11.9145 -11.9145 -11.7065 -11.7065 -10.9345 -10.9345 0.5107 0.5107 3.3270 3.3270 4.9322 4.9322 4.9440 4.9440 7.0472 7.0472 7.4283 7.4283 7.5145 7.5145 8.2630 8.2630 k = 0.0597-0.0588 0.0510 ( 3225 PWs) bands (ev): -31.2374 -31.2374 -29.8577 -29.8577 -14.5896 -14.5896 -13.3550 -13.3550 -13.1391 -13.1391 -11.9132 -11.9132 -11.7068 -11.7068 -10.9344 -10.9344 0.5290 0.5290 3.3112 3.3112 4.9226 4.9226 4.9443 4.9443 7.0642 7.0642 7.3878 7.3878 7.5147 7.5147 8.3032 8.3032 k = 0.0696-0.0686 0.0595 ( 3223 PWs) bands (ev): -31.2372 -31.2372 -29.8580 -29.8580 -14.5897 -14.5897 -13.3552 -13.3552 -13.1404 -13.1404 -11.9117 -11.9117 -11.7071 -11.7071 -10.9343 -10.9343 0.5505 0.5505 3.2931 3.2931 4.9016 4.9016 4.9536 4.9536 7.0841 7.0841 7.3484 7.3484 7.5154 7.5154 8.3421 8.3421 k = 0.0796-0.0784 0.0680 ( 3223 PWs) bands (ev): -31.2369 -31.2369 -29.8583 -29.8583 -14.5897 -14.5897 -13.3554 -13.3554 -13.1420 -13.1420 -11.9099 -11.9099 -11.7074 -11.7074 -10.9341 -10.9341 0.5753 0.5753 3.2727 3.2727 4.8765 4.8765 4.9644 4.9644 7.1068 7.1068 7.3119 7.3119 7.5165 7.5165 8.3784 8.3784 k = 0.0895-0.0882 0.0766 ( 3219 PWs) bands (ev): -31.2366 -31.2366 -29.8586 -29.8586 -14.5899 -14.5899 -13.3556 -13.3556 -13.1437 -13.1437 -11.9079 -11.9079 -11.7077 -11.7077 -10.9339 -10.9339 0.6032 0.6032 3.2503 3.2503 4.8474 4.8474 4.9760 4.9760 7.1319 7.1319 7.2796 7.2796 7.5179 7.5179 8.4112 8.4112 k = 0.0995-0.0981 0.0851 ( 3217 PWs) bands (ev): -31.2363 -31.2363 -29.8590 -29.8590 -14.5900 -14.5900 -13.3558 -13.3558 -13.1456 -13.1456 -11.9057 -11.9057 -11.7081 -11.7081 -10.9337 -10.9337 0.6342 0.6342 3.2261 3.2261 4.8146 4.8146 4.9884 4.9884 7.1584 7.1584 7.2534 7.2534 7.5199 7.5199 8.4396 8.4396 k = 0.1094-0.1079 0.0936 ( 3217 PWs) bands (ev): -31.2360 -31.2360 -29.8594 -29.8594 -14.5901 -14.5901 -13.3560 -13.3560 -13.1476 -13.1476 -11.9033 -11.9033 -11.7085 -11.7085 -10.9334 -10.9334 0.6683 0.6683 3.2003 3.2003 4.7780 4.7780 5.0012 5.0012 7.1825 7.1825 7.2376 7.2376 7.5224 7.5224 8.4631 8.4631 k = 0.1194-0.1177 0.1021 ( 3215 PWs) bands (ev): -31.2356 -31.2356 -29.8599 -29.8599 -14.5903 -14.5903 -13.3563 -13.3563 -13.1499 -13.1499 -11.9008 -11.9008 -11.7089 -11.7089 -10.9332 -10.9332 0.7053 0.7053 3.1731 3.1731 4.7378 4.7378 5.0144 5.0144 7.1907 7.1907 7.2461 7.2461 7.5255 7.5255 8.4814 8.4814 k = 0.1293-0.1275 0.1106 ( 3207 PWs) bands (ev): -31.2352 -31.2352 -29.8603 -29.8603 -14.5904 -14.5904 -13.3565 -13.3565 -13.1523 -13.1523 -11.8980 -11.8980 -11.7094 -11.7094 -10.9329 -10.9329 0.7452 0.7452 3.1447 3.1447 4.6941 4.6941 5.0276 5.0276 7.1860 7.1860 7.2761 7.2761 7.5293 7.5293 8.4943 8.4943 k = 0.1393-0.1373 0.1191 ( 3207 PWs) bands (ev): -31.2348 -31.2348 -29.8608 -29.8608 -14.5906 -14.5906 -13.3567 -13.3567 -13.1549 -13.1549 -11.8952 -11.8952 -11.7098 -11.7098 -10.9327 -10.9327 0.7879 0.7879 3.1153 3.1153 4.6472 4.6472 5.0408 5.0408 7.1826 7.1826 7.3134 7.3134 7.5338 7.5338 8.5018 8.5018 k = 0.1492-0.1471 0.1276 ( 3213 PWs) bands (ev): -31.2344 -31.2344 -29.8614 -29.8614 -14.5907 -14.5907 -13.3568 -13.3568 -13.1576 -13.1576 -11.8922 -11.8922 -11.7103 -11.7103 -10.9324 -10.9324 0.8333 0.8333 3.0851 3.0851 4.5974 4.5974 5.0538 5.0538 7.1839 7.1839 7.3545 7.3545 7.5391 7.5391 8.5039 8.5039 k = 0.1592-0.1569 0.1361 ( 3213 PWs) bands (ev): -31.2340 -31.2340 -29.8619 -29.8619 -14.5909 -14.5909 -13.3570 -13.3570 -13.1605 -13.1605 -11.8890 -11.8890 -11.7108 -11.7108 -10.9321 -10.9321 0.8813 0.8813 3.0542 3.0542 4.5450 4.5450 5.0665 5.0665 7.1908 7.1908 7.3984 7.3984 7.5453 7.5453 8.5006 8.5006 k = 0.1691-0.1667 0.1446 ( 3215 PWs) bands (ev): -31.2335 -31.2335 -29.8625 -29.8625 -14.5911 -14.5911 -13.3571 -13.3571 -13.1635 -13.1635 -11.8857 -11.8857 -11.7113 -11.7113 -10.9318 -10.9318 0.9318 0.9318 3.0229 3.0229 4.4904 4.4904 5.0786 5.0786 7.2032 7.2032 7.4448 7.4448 7.5525 7.5525 8.4920 8.4920 k = 0.1791-0.1765 0.1531 ( 3211 PWs) bands (ev): -31.2330 -31.2330 -29.8631 -29.8631 -14.5913 -14.5913 -13.3572 -13.3572 -13.1666 -13.1666 -11.8824 -11.8824 -11.7118 -11.7118 -10.9315 -10.9315 0.9847 0.9847 2.9912 2.9912 4.4342 4.4342 5.0902 5.0902 7.2211 7.2211 7.4932 7.4932 7.5609 7.5609 8.4784 8.4784 k = 0.1890-0.1863 0.1616 ( 3207 PWs) bands (ev): -31.2325 -31.2325 -29.8637 -29.8637 -14.5915 -14.5915 -13.3572 -13.3572 -13.1699 -13.1699 -11.8789 -11.8789 -11.7123 -11.7123 -10.9312 -10.9312 1.0399 1.0399 2.9593 2.9593 4.3765 4.3765 5.1010 5.1010 7.2443 7.2443 7.5423 7.5423 7.5718 7.5718 8.4600 8.4600 k = 0.1990-0.1961 0.1701 ( 3211 PWs) bands (ev): -31.2320 -31.2320 -29.8644 -29.8644 -14.5917 -14.5917 -13.3572 -13.3572 -13.1733 -13.1733 -11.8754 -11.8754 -11.7127 -11.7127 -10.9309 -10.9309 1.0972 1.0972 2.9273 2.9273 4.3180 4.3180 5.1110 5.1110 7.2723 7.2723 7.5750 7.5750 7.6022 7.6022 8.4371 8.4371 k = 0.2089-0.2059 0.1786 ( 3207 PWs) bands (ev): -31.2315 -31.2315 -29.8650 -29.8650 -14.5919 -14.5919 -13.3571 -13.3571 -13.1768 -13.1768 -11.8719 -11.8719 -11.7132 -11.7132 -10.9306 -10.9306 1.1564 1.1564 2.8955 2.8955 4.2589 4.2589 5.1201 5.1201 7.3048 7.3048 7.5883 7.5883 7.6549 7.6549 8.4102 8.4102 k = 0.2189-0.2157 0.1871 ( 3207 PWs) bands (ev): -31.2309 -31.2309 -29.8656 -29.8656 -14.5921 -14.5921 -13.3569 -13.3569 -13.1805 -13.1805 -11.8683 -11.8683 -11.7136 -11.7136 -10.9304 -10.9304 1.2174 1.2174 2.8638 2.8638 4.1998 4.1998 5.1282 5.1282 7.3412 7.3412 7.6009 7.6009 7.7111 7.7111 8.3797 8.3797 k = 0.2288-0.2255 0.1956 ( 3197 PWs) bands (ev): -31.2304 -31.2304 -29.8663 -29.8663 -14.5923 -14.5923 -13.3567 -13.3567 -13.1842 -13.1842 -11.8646 -11.8646 -11.7141 -11.7141 -10.9301 -10.9301 1.2800 1.2800 2.8324 2.8324 4.1409 4.1409 5.1353 5.1353 7.3811 7.3811 7.6144 7.6144 7.7693 7.7693 8.3460 8.3460 k = 0.2388-0.2353 0.2041 ( 3195 PWs) bands (ev): -31.2298 -31.2298 -29.8670 -29.8670 -14.5925 -14.5925 -13.3564 -13.3564 -13.1880 -13.1880 -11.8610 -11.8610 -11.7145 -11.7145 -10.9298 -10.9298 1.3440 1.3440 2.8014 2.8014 4.0828 4.0828 5.1413 5.1413 7.4237 7.4237 7.6288 7.6288 7.8290 7.8290 8.3097 8.3097 k = 0.2487-0.2451 0.2126 ( 3195 PWs) bands (ev): -31.2293 -31.2293 -29.8676 -29.8676 -14.5927 -14.5927 -13.3559 -13.3559 -13.1919 -13.1919 -11.8574 -11.8574 -11.7148 -11.7148 -10.9295 -10.9295 1.4092 1.4092 2.7710 2.7710 4.0256 4.0256 5.1463 5.1463 7.4682 7.4682 7.6444 7.6444 7.8900 7.8900 8.2718 8.2718 k = 0.2587-0.2549 0.2212 ( 3189 PWs) bands (ev): -31.2287 -31.2287 -29.8683 -29.8683 -14.5929 -14.5929 -13.3554 -13.3554 -13.1959 -13.1959 -11.8538 -11.8538 -11.7152 -11.7152 -10.9292 -10.9292 1.4753 1.4753 2.7411 2.7411 3.9699 3.9699 5.1501 5.1501 7.5132 7.5132 7.6610 7.6610 7.9520 7.9520 8.2332 8.2332 k = 0.2686-0.2647 0.2297 ( 3185 PWs) bands (ev): -31.2282 -31.2282 -29.8690 -29.8690 -14.5931 -14.5931 -13.3548 -13.3548 -13.2000 -13.2000 -11.8503 -11.8503 -11.7155 -11.7155 -10.9290 -10.9290 1.5421 1.5421 2.7119 2.7119 3.9159 3.9159 5.1529 5.1529 7.5573 7.5573 7.6788 7.6788 8.0143 8.0143 8.1958 8.1958 k = 0.2786-0.2746 0.2382 ( 3183 PWs) bands (ev): -31.2277 -31.2277 -29.8696 -29.8696 -14.5933 -14.5933 -13.3540 -13.3540 -13.2041 -13.2041 -11.8468 -11.8468 -11.7157 -11.7157 -10.9287 -10.9287 1.6093 1.6093 2.6834 2.6834 3.8639 3.8639 5.1546 5.1546 7.5979 7.5979 7.6976 7.6976 8.0741 8.0741 8.1644 8.1644 k = 0.2885-0.2844 0.2467 ( 3189 PWs) bands (ev): -31.2271 -31.2271 -29.8703 -29.8703 -14.5935 -14.5935 -13.3532 -13.3532 -13.2084 -13.2084 -11.8434 -11.8434 -11.7160 -11.7160 -10.9285 -10.9285 1.6766 1.6766 2.6557 2.6557 3.8142 3.8142 5.1552 5.1552 7.6315 7.6315 7.7175 7.7175 8.1067 8.1067 8.1665 8.1665 k = 0.2985-0.2942 0.2552 ( 3189 PWs) bands (ev): -31.2266 -31.2266 -29.8710 -29.8710 -14.5937 -14.5937 -13.3522 -13.3522 -13.2126 -13.2126 -11.8400 -11.8400 -11.7161 -11.7161 -10.9283 -10.9283 1.7436 1.7436 2.6290 2.6290 3.7673 3.7673 5.1549 5.1549 7.6535 7.6535 7.7384 7.7384 8.0969 8.0969 8.2213 8.2213 k = 0.3084-0.3040 0.2637 ( 3187 PWs) bands (ev): -31.2261 -31.2261 -29.8716 -29.8716 -14.5939 -14.5939 -13.3510 -13.3510 -13.2170 -13.2170 -11.8368 -11.8368 -11.7163 -11.7163 -10.9281 -10.9281 1.8100 1.8100 2.6031 2.6031 3.7232 3.7232 5.1537 5.1537 7.6591 7.6591 7.7602 7.7602 8.0919 8.0919 8.2855 8.2855 k = 0.3184-0.3138 0.2722 ( 3189 PWs) bands (ev): -31.2256 -31.2256 -29.8722 -29.8722 -14.5941 -14.5941 -13.3497 -13.3497 -13.2213 -13.2213 -11.8336 -11.8336 -11.7164 -11.7164 -10.9279 -10.9279 1.8753 1.8753 2.5783 2.5783 3.6825 3.6825 5.1516 5.1516 7.6461 7.6461 7.7830 7.7830 8.1003 8.1003 8.3513 8.3513 k = 0.3283-0.3236 0.2807 ( 3189 PWs) bands (ev): -31.2251 -31.2251 -29.8728 -29.8728 -14.5943 -14.5943 -13.3483 -13.3483 -13.2258 -13.2258 -11.8306 -11.8306 -11.7165 -11.7165 -10.9277 -10.9277 1.9391 1.9391 2.5545 2.5545 3.6453 3.6453 5.1488 5.1488 7.6164 7.6164 7.8068 7.8068 8.1204 8.1204 8.4176 8.4176 k = 0.3383-0.3334 0.2892 ( 3185 PWs) bands (ev): -31.2246 -31.2246 -29.8734 -29.8734 -14.5945 -14.5945 -13.3468 -13.3468 -13.2302 -13.2302 -11.8277 -11.8277 -11.7165 -11.7165 -10.9275 -10.9275 2.0009 2.0009 2.5318 2.5318 3.6120 3.6120 5.1453 5.1453 7.5741 7.5741 7.8314 7.8314 8.1470 8.1470 8.4836 8.4836 k = 0.3482-0.3432 0.2977 ( 3197 PWs) bands (ev): -31.2242 -31.2242 -29.8740 -29.8740 -14.5947 -14.5947 -13.3451 -13.3451 -13.2347 -13.2347 -11.8250 -11.8250 -11.7165 -11.7165 -10.9274 -10.9274 2.0602 2.0602 2.5103 2.5103 3.5827 3.5827 5.1413 5.1413 7.5233 7.5233 7.8569 7.8569 8.1752 8.1752 8.5483 8.5483 k = 0.3582-0.3530 0.3062 ( 3201 PWs) bands (ev): -31.2237 -31.2237 -29.8745 -29.8745 -14.5948 -14.5948 -13.3432 -13.3432 -13.2392 -13.2392 -11.8224 -11.8224 -11.7165 -11.7165 -10.9272 -10.9272 2.1165 2.1165 2.4900 2.4900 3.5578 3.5578 5.1368 5.1368 7.4672 7.4672 7.8830 7.8830 8.2011 8.2011 8.5795 8.5795 k = 0.3681-0.3628 0.3147 ( 3201 PWs) bands (ev): -31.2233 -31.2233 -29.8750 -29.8750 -14.5950 -14.5950 -13.3412 -13.3412 -13.2437 -13.2437 -11.8200 -11.8200 -11.7164 -11.7164 -10.9271 -10.9271 2.1692 2.1692 2.4710 2.4710 3.5374 3.5374 5.1321 5.1321 7.4080 7.4080 7.9099 7.9099 8.2222 8.2222 8.5690 8.5690 k = 0.3781-0.3726 0.3232 ( 3201 PWs) bands (ev): -31.2229 -31.2229 -29.8755 -29.8755 -14.5951 -14.5951 -13.3390 -13.3390 -13.2482 -13.2482 -11.8177 -11.8177 -11.7163 -11.7163 -10.9270 -10.9270 2.2180 2.2180 2.4533 2.4533 3.5217 3.5217 5.1271 5.1271 7.3472 7.3472 7.9373 7.9373 8.2371 8.2371 8.5558 8.5558 k = 0.3880-0.3824 0.3317 ( 3203 PWs) bands (ev): -31.2226 -31.2226 -29.8759 -29.8759 -14.5952 -14.5952 -13.3367 -13.3367 -13.2527 -13.2527 -11.8156 -11.8156 -11.7162 -11.7162 -10.9268 -10.9268 2.2623 2.2623 2.4370 2.4370 3.5105 3.5105 5.1219 5.1219 7.2862 7.2862 7.9651 7.9651 8.2457 8.2457 8.5412 8.5412 k = 0.3980-0.3922 0.3402 ( 3191 PWs) bands (ev): -31.2222 -31.2222 -29.8764 -29.8764 -14.5954 -14.5954 -13.3343 -13.3343 -13.2572 -13.2572 -11.8137 -11.8137 -11.7160 -11.7160 -10.9267 -10.9267 2.3017 2.3017 2.4222 2.4222 3.5040 3.5040 5.1169 5.1169 7.2261 7.2261 7.9934 7.9934 8.2486 8.2486 8.5253 8.5253 k = 0.4079-0.4020 0.3487 ( 3197 PWs) bands (ev): -31.2219 -31.2219 -29.8767 -29.8767 -14.5955 -14.5955 -13.3316 -13.3316 -13.2617 -13.2617 -11.8119 -11.8119 -11.7159 -11.7159 -10.9267 -10.9267 2.3357 2.3357 2.4093 2.4093 3.5015 3.5015 5.1119 5.1119 7.1678 7.1678 8.0219 8.0219 8.2470 8.2470 8.5082 8.5082 k = 0.4179-0.4118 0.3572 ( 3197 PWs) bands (ev): -31.2216 -31.2216 -29.8771 -29.8771 -14.5956 -14.5956 -13.3289 -13.3289 -13.2662 -13.2662 -11.8104 -11.8104 -11.7157 -11.7157 -10.9266 -10.9266 2.3626 2.3626 2.4001 2.4001 3.5027 3.5027 5.1071 5.1071 7.1124 7.1124 8.0506 8.0506 8.2422 8.2422 8.4900 8.4900 k = 0.4278-0.4216 0.3658 ( 3189 PWs) bands (ev): -31.2213 -31.2213 -29.8774 -29.8774 -14.5957 -14.5957 -13.3260 -13.3260 -13.2706 -13.2706 -11.8090 -11.8090 -11.7155 -11.7155 -10.9265 -10.9265 2.3736 2.3736 2.4035 2.4035 3.5070 3.5070 5.1026 5.1026 7.0608 7.0608 8.0793 8.0793 8.2354 8.2354 8.4707 8.4707 k = 0.4378-0.4314 0.3743 ( 3187 PWs) bands (ev): -31.2211 -31.2211 -29.8777 -29.8777 -14.5958 -14.5958 -13.3229 -13.3229 -13.2750 -13.2750 -11.8078 -11.8078 -11.7154 -11.7154 -10.9265 -10.9265 2.3690 2.3690 2.4194 2.4194 3.5134 3.5134 5.0985 5.0985 7.0136 7.0136 8.1078 8.1078 8.2276 8.2276 8.4504 8.4504 k = 0.4378-0.4314 0.3743 ( 3187 PWs) bands (ev): -31.2211 -31.2211 -29.8777 -29.8777 -14.5958 -14.5958 -13.3229 -13.3229 -13.2750 -13.2750 -11.8078 -11.8078 -11.7154 -11.7154 -10.9265 -10.9265 2.3690 2.3690 2.4194 2.4194 3.5134 3.5134 5.0985 5.0985 7.0136 7.0136 8.1078 8.1078 8.2276 8.2276 8.4504 8.4504 k = 0.4399-0.4163 0.3687 ( 3189 PWs) bands (ev): -31.2213 -31.2213 -29.8775 -29.8775 -14.5957 -14.5957 -13.3249 -13.3249 -13.2721 -13.2721 -11.8085 -11.8085 -11.7156 -11.7156 -10.9265 -10.9265 2.3620 2.3620 2.4186 2.4186 3.5087 3.5087 5.1017 5.1017 7.0466 7.0466 8.0893 8.0893 8.2326 8.2326 8.4631 8.4631 k = 0.4421-0.4012 0.3632 ( 3190 PWs) bands (ev): -31.2215 -31.2215 -29.8773 -29.8773 -14.5956 -14.5956 -13.3267 -13.3267 -13.2692 -13.2692 -11.8093 -11.8093 -11.7159 -11.7159 -10.9266 -10.9266 2.3416 2.3416 2.4281 2.4281 3.5040 3.5040 5.1066 5.1066 7.0869 7.0869 8.0710 8.0710 8.2371 8.2371 8.4741 8.4741 k = 0.4442-0.3861 0.3576 ( 3194 PWs) bands (ev): -31.2217 -31.2217 -29.8770 -29.8770 -14.5956 -14.5956 -13.3284 -13.3284 -13.2662 -13.2662 -11.8101 -11.8101 -11.7164 -11.7164 -10.9267 -10.9267 2.3178 2.3178 2.4380 2.4380 3.4995 3.4995 5.1141 5.1141 7.1335 7.1335 8.0528 8.0528 8.2411 8.2411 8.4835 8.4835 k = 0.4464-0.3709 0.3521 ( 3192 PWs) bands (ev): -31.2219 -31.2219 -29.8767 -29.8767 -14.5955 -14.5955 -13.3298 -13.3298 -13.2633 -13.2633 -11.8110 -11.8110 -11.7170 -11.7170 -10.9268 -10.9268 2.2932 2.2932 2.4455 2.4455 3.4953 3.4953 5.1249 5.1249 7.1852 7.1852 8.0348 8.0348 8.2444 8.2444 8.4911 8.4911 k = 0.4485-0.3558 0.3466 ( 3196 PWs) bands (ev): -31.2222 -31.2222 -29.8763 -29.8763 -14.5953 -14.5953 -13.3311 -13.3311 -13.2603 -13.2603 -11.8118 -11.8118 -11.7178 -11.7178 -10.9269 -10.9269 2.2686 2.2686 2.4499 2.4499 3.4918 3.4918 5.1394 5.1394 7.2408 7.2408 8.0173 8.0173 8.2470 8.2470 8.4971 8.4971 k = 0.4507-0.3407 0.3410 ( 3195 PWs) bands (ev): -31.2225 -31.2225 -29.8759 -29.8759 -14.5952 -14.5952 -13.3322 -13.3322 -13.2574 -13.2574 -11.8126 -11.8126 -11.7188 -11.7188 -10.9270 -10.9270 2.2442 2.2442 2.4509 2.4509 3.4889 3.4889 5.1581 5.1581 7.2992 7.2992 8.0001 8.0001 8.2488 8.2488 8.5014 8.5014 k = 0.4528-0.3255 0.3355 ( 3194 PWs) bands (ev): -31.2229 -31.2229 -29.8755 -29.8755 -14.5951 -14.5951 -13.3332 -13.3332 -13.2546 -13.2546 -11.8134 -11.8134 -11.7199 -11.7199 -10.9272 -10.9272 2.2203 2.2203 2.4484 2.4484 3.4870 3.4870 5.1815 5.1815 7.3591 7.3591 7.9836 7.9836 8.2495 8.2495 8.5041 8.5041 k = 0.4549-0.3104 0.3300 ( 3198 PWs) bands (ev): -31.2232 -31.2232 -29.8751 -29.8751 -14.5949 -14.5949 -13.3339 -13.3339 -13.2518 -13.2518 -11.8142 -11.8142 -11.7212 -11.7212 -10.9274 -10.9274 2.1970 2.1970 2.4426 2.4426 3.4861 3.4861 5.2095 5.2095 7.4193 7.4193 7.9676 7.9676 8.2489 8.2489 8.5051 8.5051 k = 0.4571-0.2953 0.3244 ( 3203 PWs) bands (ev): -31.2236 -31.2236 -29.8746 -29.8746 -14.5948 -14.5948 -13.3345 -13.3345 -13.2491 -13.2491 -11.8149 -11.8149 -11.7226 -11.7226 -10.9276 -10.9276 2.1744 2.1744 2.4334 2.4334 3.4864 3.4864 5.2424 5.2424 7.4784 7.4784 7.9522 7.9522 8.2467 8.2467 8.5046 8.5046 k = 0.4592-0.2802 0.3189 ( 3206 PWs) bands (ev): -31.2240 -31.2240 -29.8742 -29.8742 -14.5946 -14.5946 -13.3349 -13.3349 -13.2466 -13.2466 -11.8155 -11.8155 -11.7241 -11.7241 -10.9278 -10.9278 2.1525 2.1525 2.4213 2.4213 3.4881 3.4881 5.2801 5.2801 7.5351 7.5351 7.9376 7.9376 8.2420 8.2420 8.5017 8.5017 k = 0.4614-0.2650 0.3134 ( 3199 PWs) bands (ev): -31.2244 -31.2244 -29.8737 -29.8737 -14.5945 -14.5945 -13.3351 -13.3351 -13.2441 -13.2441 -11.8161 -11.8161 -11.7257 -11.7257 -10.9280 -10.9280 2.1315 2.1315 2.4065 2.4065 3.4911 3.4911 5.3224 5.3224 7.5877 7.5877 7.9237 7.9237 8.2332 8.2332 8.4656 8.4656 k = 0.4635-0.2499 0.3078 ( 3201 PWs) bands (ev): -31.2248 -31.2248 -29.8732 -29.8732 -14.5943 -14.5943 -13.3352 -13.3352 -13.2418 -13.2418 -11.8166 -11.8166 -11.7275 -11.7275 -10.9282 -10.9282 2.1114 2.1114 2.3893 2.3893 3.4954 3.4954 5.3691 5.3691 7.6344 7.6344 7.9106 7.9106 8.2172 8.2172 8.4088 8.4088 k = 0.4657-0.2348 0.3023 ( 3207 PWs) bands (ev): -31.2252 -31.2252 -29.8727 -29.8727 -14.5942 -14.5942 -13.3351 -13.3351 -13.2396 -13.2396 -11.8170 -11.8170 -11.7293 -11.7293 -10.9284 -10.9284 2.0923 2.0923 2.3703 2.3703 3.5009 3.5009 5.4200 5.4200 7.6729 7.6729 7.8983 7.8983 8.1892 8.1892 8.3646 8.3646 k = 0.4678-0.2196 0.2968 ( 3211 PWs) bands (ev): -31.2256 -31.2256 -29.8722 -29.8722 -14.5940 -14.5940 -13.3349 -13.3349 -13.2376 -13.2376 -11.8172 -11.8172 -11.7313 -11.7313 -10.9286 -10.9286 2.0741 2.0741 2.3498 2.3498 3.5076 3.5076 5.4748 5.4748 7.7003 7.7003 7.8869 7.8869 8.1475 8.1475 8.3380 8.3380 k = 0.4700-0.2045 0.2912 ( 3212 PWs) bands (ev): -31.2260 -31.2260 -29.8717 -29.8717 -14.5938 -14.5938 -13.3346 -13.3346 -13.2357 -13.2357 -11.8174 -11.8174 -11.7333 -11.7333 -10.9288 -10.9288 2.0570 2.0570 2.3284 2.3284 3.5152 3.5152 5.5331 5.5331 7.7130 7.7130 7.8763 7.8763 8.0985 8.0985 8.3261 8.3261 k = 0.4721-0.1894 0.2857 ( 3211 PWs) bands (ev): -31.2264 -31.2264 -29.8713 -29.8713 -14.5937 -14.5937 -13.3342 -13.3342 -13.2340 -13.2340 -11.8175 -11.8175 -11.7353 -11.7353 -10.9290 -10.9290 2.0410 2.0410 2.3064 2.3064 3.5236 3.5236 5.5947 5.5947 7.7072 7.7072 7.8666 7.8666 8.0511 8.0511 8.3241 8.3241 k = 0.4743-0.1743 0.2802 ( 3213 PWs) bands (ev): -31.2267 -31.2267 -29.8708 -29.8708 -14.5935 -14.5935 -13.3337 -13.3337 -13.2324 -13.2324 -11.8174 -11.8174 -11.7374 -11.7374 -10.9292 -10.9292 2.0261 2.0261 2.2843 2.2843 3.5325 3.5325 5.6593 5.6593 7.6804 7.6804 7.8578 7.8578 8.0115 8.0115 8.3284 8.3284 k = 0.4764-0.1591 0.2746 ( 3215 PWs) bands (ev): -31.2271 -31.2271 -29.8704 -29.8704 -14.5934 -14.5934 -13.3331 -13.3331 -13.2310 -13.2310 -11.8173 -11.8173 -11.7394 -11.7394 -10.9294 -10.9294 2.0123 2.0123 2.2626 2.2626 3.5418 3.5418 5.7263 5.7263 7.6341 7.6341 7.8497 7.8497 7.9809 7.9809 8.3370 8.3370 k = 0.4785-0.1440 0.2691 ( 3213 PWs) bands (ev): -31.2274 -31.2274 -29.8699 -29.8699 -14.5932 -14.5932 -13.3325 -13.3325 -13.2298 -13.2298 -11.8171 -11.8171 -11.7415 -11.7415 -10.9296 -10.9296 1.9997 1.9997 2.2415 2.2415 3.5512 3.5512 5.7956 5.7956 7.5731 7.5731 7.8424 7.8424 7.9567 7.9567 8.3484 8.3484 k = 0.4807-0.1289 0.2635 ( 3211 PWs) bands (ev): -31.2278 -31.2278 -29.8696 -29.8696 -14.5931 -14.5931 -13.3319 -13.3319 -13.2286 -13.2286 -11.8168 -11.8168 -11.7435 -11.7435 -10.9298 -10.9298 1.9882 1.9882 2.2214 2.2214 3.5605 3.5605 5.8666 5.8666 7.5027 7.5027 7.8360 7.8360 7.9361 7.9361 8.3611 8.3611 k = 0.4828-0.1137 0.2580 ( 3210 PWs) bands (ev): -31.2280 -31.2280 -29.8692 -29.8692 -14.5930 -14.5930 -13.3312 -13.3312 -13.2277 -13.2277 -11.8164 -11.8164 -11.7454 -11.7454 -10.9300 -10.9300 1.9779 1.9779 2.2027 2.2027 3.5695 3.5695 5.9389 5.9389 7.4270 7.4270 7.8303 7.8303 7.9173 7.9173 8.3741 8.3741 k = 0.4850-0.0986 0.2525 ( 3211 PWs) bands (ev): -31.2283 -31.2283 -29.8689 -29.8689 -14.5928 -14.5928 -13.3306 -13.3306 -13.2268 -13.2268 -11.8160 -11.8160 -11.7472 -11.7472 -10.9301 -10.9301 1.9688 1.9688 2.1855 2.1855 3.5780 3.5780 6.0119 6.0119 7.3487 7.3487 7.8254 7.8254 7.8997 7.8997 8.3865 8.3865 k = 0.4871-0.0835 0.2469 ( 3218 PWs) bands (ev): -31.2285 -31.2285 -29.8686 -29.8686 -14.5927 -14.5927 -13.3301 -13.3301 -13.2261 -13.2261 -11.8156 -11.8156 -11.7489 -11.7489 -10.9303 -10.9303 1.9609 1.9609 2.1702 2.1702 3.5858 3.5858 6.0849 6.0849 7.2698 7.2698 7.8212 7.8212 7.8834 7.8834 8.3977 8.3977 k = 0.4893-0.0683 0.2414 ( 3219 PWs) bands (ev): -31.2288 -31.2288 -29.8683 -29.8683 -14.5927 -14.5927 -13.3295 -13.3295 -13.2256 -13.2256 -11.8152 -11.8152 -11.7504 -11.7504 -10.9304 -10.9304 1.9542 1.9542 2.1569 2.1569 3.5927 3.5927 6.1568 6.1568 7.1922 7.1922 7.8177 7.8177 7.8686 7.8686 8.4072 8.4073 k = 0.4914-0.0532 0.2359 ( 3221 PWs) bands (ev): -31.2289 -31.2289 -29.8681 -29.8681 -14.5926 -14.5926 -13.3291 -13.3291 -13.2251 -13.2251 -11.8148 -11.8148 -11.7517 -11.7517 -10.9305 -10.9305 1.9488 1.9488 2.1458 2.1458 3.5986 3.5986 6.2260 6.2260 7.1180 7.1180 7.8149 7.8149 7.8558 7.8558 8.4135 8.4135 k = 0.4936-0.0381 0.2303 ( 3226 PWs) bands (ev): -31.2290 -31.2290 -29.8680 -29.8680 -14.5925 -14.5925 -13.3287 -13.3287 -13.2248 -13.2248 -11.8145 -11.8145 -11.7527 -11.7527 -10.9306 -10.9306 1.9445 1.9445 2.1370 2.1370 3.6033 3.6033 6.2898 6.2898 7.0500 7.0500 7.8127 7.8127 7.8454 7.8454 8.4129 8.4129 k = 0.4957-0.0230 0.2248 ( 3228 PWs) bands (ev): -31.2291 -31.2291 -29.8679 -29.8679 -14.5925 -14.5925 -13.3285 -13.3285 -13.2245 -13.2245 -11.8142 -11.8142 -11.7535 -11.7535 -10.9306 -10.9306 1.9415 1.9415 2.1306 2.1306 3.6067 3.6067 6.3440 6.3440 6.9928 6.9928 7.8112 7.8112 7.8377 7.8377 8.4108 8.4108 k = 0.4979-0.0078 0.2193 ( 3228 PWs) bands (ev): -31.2292 -31.2292 -29.8678 -29.8678 -14.5925 -14.5925 -13.3283 -13.3283 -13.2244 -13.2244 -11.8140 -11.8140 -11.7539 -11.7539 -10.9306 -10.9306 1.9396 1.9396 2.1268 2.1268 3.6088 3.6088 6.3819 6.3819 6.9531 6.9531 7.8103 7.8103 7.8330 7.8330 8.4094 8.4094 k = 0.5000 0.0073 0.2137 ( 3222 PWs) bands (ev): -31.2292 -31.2292 -29.8678 -29.8678 -14.5925 -14.5925 -13.3283 -13.3283 -13.2243 -13.2243 -11.8140 -11.8140 -11.7541 -11.7541 -10.9306 -10.9306 1.9390 1.9390 2.1255 2.1255 3.6095 3.6095 6.3958 6.3958 6.9385 6.9385 7.8100 7.8100 7.8314 7.8314 8.4089 8.4089 k = 0.5000 0.0073 0.2137 ( 3222 PWs) bands (ev): -31.2292 -31.2292 -29.8678 -29.8678 -14.5925 -14.5925 -13.3283 -13.3283 -13.2243 -13.2243 -11.8140 -11.8140 -11.7541 -11.7541 -10.9306 -10.9306 1.9390 1.9390 2.1255 2.1255 3.6095 3.6095 6.3958 6.3958 6.9385 6.9385 7.8100 7.8100 7.8314 7.8314 8.4089 8.4089 k = 0.4939 0.0133 0.2278 ( 3226 PWs) bands (ev): -31.2287 -31.2287 -29.8683 -29.8683 -14.5929 -14.5929 -13.3329 -13.3329 -13.2204 -13.2204 -11.8147 -11.8147 -11.7524 -11.7524 -10.9303 -10.9303 1.9396 1.9396 2.1266 2.1266 3.6099 3.6099 6.3943 6.3943 6.9393 6.9393 7.7835 7.7835 7.8533 7.8533 8.4084 8.4084 k = 0.4878 0.0193 0.2418 ( 3228 PWs) bands (ev): -31.2273 -31.2273 -29.8699 -29.8699 -14.5942 -14.5942 -13.3452 -13.3452 -13.2102 -13.2102 -11.8168 -11.8168 -11.7476 -11.7476 -10.9292 -10.9292 1.9412 1.9412 2.1297 2.1297 3.6111 3.6111 6.3897 6.3897 6.9417 6.9417 7.7450 7.7450 7.8787 7.8787 8.4012 8.4013 k = 0.4817 0.0253 0.2559 ( 3234 PWs) bands (ev): -31.2250 -31.2250 -29.8725 -29.8725 -14.5964 -14.5964 -13.3625 -13.3625 -13.1964 -13.1964 -11.8202 -11.8202 -11.7398 -11.7398 -10.9274 -10.9274 1.9439 1.9439 2.1349 2.1349 3.6131 3.6131 6.3821 6.3821 6.9457 6.9457 7.7034 7.7034 7.9002 7.9002 8.3831 8.3831 k = 0.4756 0.0313 0.2700 ( 3232 PWs) bands (ev): -31.2217 -31.2217 -29.8761 -29.8761 -14.5993 -14.5993 -13.3828 -13.3828 -13.1809 -13.1809 -11.8247 -11.8247 -11.7290 -11.7290 -10.9250 -10.9250 1.9477 1.9477 2.1422 2.1422 3.6160 3.6160 6.3710 6.3710 6.9515 6.9515 7.6607 7.6607 7.9182 7.9182 8.3560 8.3560 k = 0.4695 0.0373 0.2840 ( 3228 PWs) bands (ev): -31.2174 -31.2174 -29.8808 -29.8808 -14.6030 -14.6030 -13.4052 -13.4052 -13.1647 -13.1647 -11.8304 -11.8304 -11.7156 -11.7156 -10.9219 -10.9219 1.9526 1.9526 2.1514 2.1514 3.6199 3.6199 6.3561 6.3561 6.9590 6.9590 7.6185 7.6185 7.9335 7.9335 8.3216 8.3216 k = 0.4634 0.0434 0.2981 ( 3220 PWs) bands (ev): -31.2123 -31.2123 -29.8865 -29.8865 -14.6074 -14.6074 -13.4291 -13.4291 -13.1481 -13.1481 -11.8371 -11.8371 -11.6996 -11.6996 -10.9181 -10.9181 1.9586 1.9586 2.1625 2.1625 3.6246 3.6246 6.3373 6.3373 6.9684 6.9684 7.5784 7.5784 7.9468 7.9468 8.2807 8.2807 k = 0.4573 0.0494 0.3121 ( 3228 PWs) bands (ev): -31.2062 -31.2062 -29.8933 -29.8933 -14.6124 -14.6124 -13.4543 -13.4543 -13.1314 -13.1314 -11.8447 -11.8447 -11.6813 -11.6813 -10.9138 -10.9138 1.9656 1.9656 2.1753 2.1753 3.6304 3.6304 6.3142 6.3142 6.9798 6.9798 7.5418 7.5418 7.9590 7.9590 8.2342 8.2342 k = 0.4512 0.0554 0.3262 ( 3228 PWs) bands (ev): -31.1992 -31.1992 -29.9010 -29.9010 -14.6179 -14.6179 -13.4805 -13.4805 -13.1147 -13.1147 -11.8534 -11.8534 -11.6607 -11.6607 -10.9090 -10.9090 1.9737 1.9737 2.1899 2.1899 3.6374 3.6374 6.2866 6.2866 6.9932 6.9932 7.5095 7.5095 7.9705 7.9705 8.1829 8.1829 k = 0.4451 0.0614 0.3403 ( 3230 PWs) bands (ev): -31.1912 -31.1912 -29.9098 -29.9098 -14.6239 -14.6239 -13.5078 -13.5078 -13.0980 -13.0980 -11.8630 -11.8630 -11.6380 -11.6380 -10.9036 -10.9036 1.9828 1.9828 2.2061 2.2061 3.6456 3.6456 6.2543 6.2543 7.0089 7.0089 7.4823 7.4823 7.9817 7.9817 8.1277 8.1277 k = 0.4390 0.0674 0.3543 ( 3222 PWs) bands (ev): -31.1824 -31.1824 -29.9195 -29.9195 -14.6301 -14.6301 -13.5359 -13.5359 -13.0813 -13.0813 -11.8735 -11.8735 -11.6136 -11.6136 -10.8978 -10.8978 1.9930 1.9930 2.2237 2.2237 3.6550 3.6550 6.2174 6.2174 7.0268 7.0268 7.4606 7.4606 7.9927 7.9927 8.0697 8.0697 k = 0.4329 0.0734 0.3684 ( 3222 PWs) bands (ev): -31.1727 -31.1727 -29.9301 -29.9301 -14.6366 -14.6366 -13.5648 -13.5648 -13.0645 -13.0645 -11.8848 -11.8848 -11.5874 -11.5874 -10.8917 -10.8917 2.0041 2.0041 2.2426 2.2426 3.6658 3.6658 6.1762 6.1762 7.0471 7.0471 7.4445 7.4445 7.9965 7.9965 8.0171 8.0171 k = 0.4268 0.0794 0.3824 ( 3222 PWs) bands (ev): -31.1621 -31.1621 -29.9418 -29.9418 -14.6432 -14.6432 -13.5944 -13.5944 -13.0477 -13.0477 -11.8970 -11.8970 -11.5599 -11.5599 -10.8852 -10.8852 2.0162 2.0162 2.2627 2.2627 3.6781 3.6781 6.1308 6.1308 7.0698 7.0698 7.4340 7.4340 7.9430 7.9430 8.0206 8.0206 k = 0.4207 0.0854 0.3965 ( 3218 PWs) bands (ev): -31.1507 -31.1507 -29.9543 -29.9543 -14.6497 -14.6497 -13.6248 -13.6248 -13.0308 -13.0308 -11.9100 -11.9100 -11.5311 -11.5311 -10.8784 -10.8784 2.0293 2.0293 2.2838 2.2838 3.6919 3.6919 6.0817 6.0817 7.0950 7.0950 7.4286 7.4286 7.8799 7.8799 8.0336 8.0336 k = 0.4146 0.0914 0.4106 ( 3220 PWs) bands (ev): -31.1384 -31.1384 -29.9678 -29.9678 -14.6562 -14.6562 -13.6557 -13.6557 -13.0137 -13.0137 -11.9237 -11.9237 -11.5012 -11.5012 -10.8714 -10.8714 2.0434 2.0434 2.3058 2.3058 3.7072 3.7072 6.0293 6.0293 7.1226 7.1226 7.4282 7.4282 7.8161 7.8161 8.0479 8.0479 k = 0.4085 0.0974 0.4246 ( 3222 PWs) bands (ev): -31.1252 -31.1252 -29.9821 -29.9821 -14.6623 -14.6623 -13.6873 -13.6873 -12.9965 -12.9965 -11.9381 -11.9381 -11.4706 -11.4706 -10.8643 -10.8643 2.0585 2.0585 2.3284 2.3284 3.7241 3.7241 5.9742 5.9742 7.1526 7.1526 7.4321 7.4321 7.7527 7.7527 8.0631 8.0631 k = 0.4024 0.1034 0.4387 ( 3220 PWs) bands (ev): -31.1113 -31.1113 -29.9973 -29.9973 -14.6682 -14.6682 -13.7193 -13.7193 -12.9791 -12.9791 -11.9531 -11.9531 -11.4393 -11.4393 -10.8571 -10.8571 2.0744 2.0744 2.3515 2.3515 3.7427 3.7427 5.9168 5.9168 7.1847 7.1847 7.4401 7.4401 7.6905 7.6905 8.0791 8.0791 k = 0.3963 0.1095 0.4527 ( 3228 PWs) bands (ev): -31.0965 -31.0965 -30.0133 -30.0133 -14.6736 -14.6736 -13.7518 -13.7518 -12.9615 -12.9615 -11.9688 -11.9688 -11.4075 -11.4075 -10.8499 -10.8499 2.0913 2.0913 2.3749 2.3749 3.7629 3.7629 5.8574 5.8574 7.2184 7.2184 7.4516 7.4516 7.6307 7.6307 8.0954 8.0954 k = 0.3902 0.1155 0.4668 ( 3230 PWs) bands (ev): -31.0810 -31.0810 -30.0302 -30.0302 -14.6784 -14.6784 -13.7846 -13.7846 -12.9436 -12.9436 -11.9851 -11.9851 -11.3755 -11.3755 -10.8427 -10.8427 2.1091 2.1091 2.3985 2.3985 3.7847 3.7847 5.7966 5.7966 7.2528 7.2528 7.4662 7.4662 7.5748 7.5748 8.1118 8.1118 k = 0.3841 0.1215 0.4809 ( 3226 PWs) bands (ev): -31.0647 -31.0647 -30.0478 -30.0478 -14.6826 -14.6826 -13.8178 -13.8178 -12.9255 -12.9255 -12.0019 -12.0019 -11.3433 -11.3433 -10.8356 -10.8356 2.1278 2.1278 2.4221 2.4221 3.8080 3.8080 5.7348 5.7348 7.2851 7.2851 7.4835 7.4835 7.5263 7.5263 8.1277 8.1277 k = 0.3780 0.1275 0.4949 ( 3224 PWs) bands (ev): -31.0477 -31.0477 -30.0662 -30.0662 -14.6860 -14.6860 -13.8513 -13.8513 -12.9071 -12.9071 -12.0192 -12.0192 -11.3113 -11.3113 -10.8286 -10.8286 2.1474 2.1474 2.4454 2.4454 3.8329 3.8329 5.6721 5.6721 7.3085 7.3085 7.4892 7.4892 7.5063 7.5063 8.1424 8.1424 k = 0.3720 0.1335 0.5090 ( 3226 PWs) bands (ev): -31.0299 -31.0299 -30.0853 -30.0853 -14.6886 -14.6886 -13.8849 -13.8849 -12.8885 -12.8885 -12.0370 -12.0370 -11.2794 -11.2794 -10.8219 -10.8219 2.1678 2.1678 2.4684 2.4684 3.8591 3.8591 5.6089 5.6089 7.3104 7.3104 7.4832 7.4832 7.5279 7.5279 8.1550 8.1550 k = 0.3659 0.1395 0.5230 ( 3222 PWs) bands (ev): -31.0115 -31.0115 -30.1051 -30.1051 -14.6902 -14.6902 -13.9187 -13.9187 -12.8695 -12.8695 -12.0553 -12.0553 -11.2479 -11.2479 -10.8154 -10.8154 2.1891 2.1891 2.4909 2.4909 3.8867 3.8867 5.5454 5.5454 7.2882 7.2882 7.5064 7.5064 7.5530 7.5530 8.1647 8.1647 k = 0.3598 0.1455 0.5371 ( 3220 PWs) bands (ev): -30.9924 -30.9924 -30.1256 -30.1256 -14.6909 -14.6909 -13.9525 -13.9525 -12.8502 -12.8502 -12.0740 -12.0740 -11.2169 -11.2169 -10.8093 -10.8093 2.2111 2.2111 2.5126 2.5126 3.9155 3.9155 5.4819 5.4819 7.2545 7.2545 7.5471 7.5471 7.5809 7.5809 8.1704 8.1704 k = 0.3537 0.1515 0.5512 ( 3224 PWs) bands (ev): -30.9726 -30.9726 -30.1467 -30.1467 -14.6906 -14.6906 -13.9864 -13.9864 -12.8307 -12.8307 -12.0932 -12.0932 -11.1865 -11.1865 -10.8036 -10.8036 2.2338 2.2338 2.5335 2.5335 3.9453 3.9453 5.4186 5.4186 7.2188 7.2188 7.5955 7.5955 7.6123 7.6123 8.1710 8.1710 k = 0.3476 0.1575 0.5652 ( 3216 PWs) bands (ev): -30.9522 -30.9522 -30.1684 -30.1684 -14.6891 -14.6891 -14.0201 -14.0201 -12.8109 -12.8109 -12.1127 -12.1127 -11.1568 -11.1568 -10.7983 -10.7983 2.2572 2.2572 2.5533 2.5533 3.9760 3.9760 5.3557 5.3557 7.1848 7.1848 7.6384 7.6384 7.6567 7.6567 8.1657 8.1657 k = 0.3415 0.1635 0.5793 ( 3212 PWs) bands (ev): -30.9312 -30.9312 -30.1906 -30.1906 -14.6865 -14.6865 -14.0537 -14.0537 -12.7907 -12.7907 -12.1325 -12.1325 -11.1279 -11.1279 -10.7936 -10.7936 2.2812 2.2812 2.5719 2.5719 4.0076 4.0076 5.2934 5.2934 7.1543 7.1543 7.6739 7.6739 7.7145 7.7145 8.1536 8.1536 k = 0.3354 0.1695 0.5933 ( 3216 PWs) bands (ev): -30.9097 -30.9097 -30.2134 -30.2134 -14.6826 -14.6826 -14.0870 -14.0870 -12.7704 -12.7704 -12.1527 -12.1527 -11.0999 -11.0999 -10.7894 -10.7894 2.3057 2.3057 2.5892 2.5892 4.0397 4.0397 5.2317 5.2317 7.1282 7.1282 7.7103 7.7103 7.7765 7.7765 8.1343 8.1343 k = 0.3293 0.1756 0.6074 ( 3218 PWs) bands (ev): -30.8876 -30.8876 -30.2367 -30.2367 -14.6775 -14.6775 -14.1201 -14.1201 -12.7497 -12.7497 -12.1732 -12.1732 -11.0729 -11.0729 -10.7859 -10.7859 2.3306 2.3306 2.6049 2.6049 4.0722 4.0722 5.1710 5.1710 7.1071 7.1071 7.7483 7.7483 7.8411 7.8411 8.1080 8.1080 k = 0.3232 0.1816 0.6215 ( 3220 PWs) bands (ev): -30.8650 -30.8650 -30.2604 -30.2604 -14.6712 -14.6712 -14.1528 -14.1528 -12.7288 -12.7288 -12.1939 -12.1939 -11.0469 -11.0469 -10.7831 -10.7831 2.3558 2.3558 2.6191 2.6191 4.1051 4.1051 5.1114 5.1114 7.0915 7.0915 7.7874 7.7874 7.9078 7.9078 8.0754 8.0754 k = 0.3171 0.1876 0.6355 ( 3226 PWs) bands (ev): -30.8419 -30.8419 -30.2845 -30.2845 -14.6635 -14.6635 -14.1850 -14.1850 -12.7077 -12.7077 -12.2150 -12.2150 -11.0221 -11.0221 -10.7810 -10.7810 2.3810 2.3810 2.6314 2.6314 4.1383 4.1383 5.0530 5.0530 7.0817 7.0817 7.8263 7.8263 7.9754 7.9754 8.0390 8.0390 k = 0.3110 0.1936 0.6496 ( 3230 PWs) bands (ev): -30.8184 -30.8184 -30.3090 -30.3090 -14.6545 -14.6545 -14.2167 -14.2167 -12.6864 -12.6864 -12.2362 -12.2362 -10.9984 -10.9984 -10.7797 -10.7797 2.4063 2.4063 2.6418 2.6418 4.1715 4.1715 4.9960 4.9960 7.0779 7.0779 7.8597 7.8597 8.0003 8.0003 8.0475 8.0475 k = 0.3049 0.1996 0.6636 ( 3222 PWs) bands (ev): -30.7945 -30.7945 -30.3339 -30.3339 -14.6442 -14.6442 -14.2478 -14.2478 -12.6650 -12.6650 -12.2576 -12.2576 -10.9760 -10.9760 -10.7793 -10.7793 2.4314 2.4314 2.6502 2.6502 4.2049 4.2049 4.9405 4.9405 7.0802 7.0802 7.8690 7.8690 7.9868 7.9868 8.1157 8.1157 k = 0.2988 0.2056 0.6777 ( 3224 PWs) bands (ev): -30.7702 -30.7702 -30.3590 -30.3590 -14.6326 -14.6326 -14.2783 -14.2783 -12.6433 -12.6433 -12.2792 -12.2792 -10.9549 -10.9549 -10.7798 -10.7798 2.4561 2.4561 2.6565 2.6565 4.2383 4.2383 4.8867 4.8867 7.0888 7.0888 7.8375 7.8375 8.0109 8.0109 8.1837 8.1837 k = 0.2927 0.2116 0.6918 ( 3222 PWs) bands (ev): -30.7455 -30.7455 -30.3844 -30.3844 -14.6196 -14.6196 -14.3081 -14.3081 -12.6216 -12.6216 -12.3008 -12.3008 -10.9350 -10.9350 -10.7812 -10.7812 2.4802 2.4802 2.6605 2.6605 4.2718 4.2718 4.8347 4.8347 7.1035 7.1035 7.7858 7.7858 8.0538 8.0538 8.2492 8.2492 k = 0.2866 0.2176 0.7058 ( 3226 PWs) bands (ev): -30.7206 -30.7206 -30.4100 -30.4100 -14.6053 -14.6053 -14.3370 -14.3370 -12.5999 -12.5999 -12.3226 -12.3226 -10.9166 -10.9166 -10.7835 -10.7835 2.5035 2.5035 2.6623 2.6623 4.3055 4.3055 4.7844 4.7844 7.1245 7.1245 7.7269 7.7269 8.1031 8.1031 8.3098 8.3098 k = 0.2805 0.2236 0.7199 ( 3228 PWs) bands (ev): -30.6953 -30.6953 -30.4358 -30.4358 -14.5897 -14.5897 -14.3651 -14.3651 -12.5781 -12.5781 -12.3443 -12.3443 -10.8997 -10.8997 -10.7867 -10.7867 2.5258 2.5258 2.6617 2.6617 4.3395 4.3395 4.7361 4.7361 7.1514 7.1514 7.6653 7.6653 8.1550 8.1550 8.3626 8.3626 k = 0.2744 0.2296 0.7339 ( 3224 PWs) bands (ev): -30.6698 -30.6698 -30.4618 -30.4618 -14.5729 -14.5729 -14.3922 -14.3922 -12.5566 -12.5566 -12.3658 -12.3658 -10.8843 -10.8843 -10.7908 -10.7908 2.5469 2.5469 2.6589 2.6589 4.3740 4.3740 4.6896 4.6896 7.1841 7.1841 7.6027 7.6027 8.2078 8.2078 8.4037 8.4037 k = 0.2683 0.2356 0.7480 ( 3224 PWs) bands (ev): -30.6441 -30.6441 -30.4878 -30.4878 -14.5548 -14.5548 -14.4183 -14.4183 -12.5356 -12.5356 -12.3868 -12.3868 -10.8707 -10.8707 -10.7956 -10.7956 2.5663 2.5663 2.6537 2.6537 4.4090 4.4090 4.6451 4.6451 7.2222 7.2222 7.5406 7.5406 8.2599 8.2599 8.4293 8.4293 k = 0.2622 0.2417 0.7621 ( 3226 PWs) bands (ev): -30.6183 -30.6183 -30.5140 -30.5140 -14.5357 -14.5357 -14.4432 -14.4432 -12.5157 -12.5157 -12.4067 -12.4067 -10.8593 -10.8593 -10.8007 -10.8007 2.5839 2.5839 2.6466 2.6466 4.4448 4.4448 4.6025 4.6025 7.2655 7.2655 7.4798 7.4798 8.3095 8.3095 8.4369 8.4369 k = 0.2561 0.2477 0.7761 ( 3222 PWs) bands (ev): -30.5923 -30.5923 -30.5401 -30.5401 -14.5161 -14.5161 -14.4663 -14.4663 -12.4989 -12.4989 -12.4234 -12.4234 -10.8511 -10.8511 -10.8050 -10.8050 2.5986 2.5986 2.6381 2.6381 4.4811 4.4811 4.5620 4.5620 7.3134 7.3134 7.4212 7.4212 8.3533 8.3533 8.4275 8.4275 k = 0.2500 0.2537 0.7902 ( 3224 PWs) bands (ev): -30.5663 -30.5663 -30.5662 -30.5662 -14.5023 -14.5023 -14.4812 -14.4812 -12.4914 -12.4914 -12.4310 -12.4310 -10.8480 -10.8480 -10.8069 -10.8069 2.6070 2.6070 2.6317 2.6317 4.5108 4.5108 4.5309 4.5309 7.3649 7.3649 7.3661 7.3661 8.3782 8.3782 8.4140 8.4140 k = 0.2574-0.2537 0.7902 ( 3216 PWs) bands (ev): -30.8433 -30.8433 -30.2834 -30.2834 -14.6838 -14.6838 -14.1542 -14.1542 -12.7878 -12.7878 -12.1272 -12.1272 -11.0526 -11.0526 -10.7638 -10.7638 2.4634 2.4634 2.9978 2.9978 3.6596 3.6596 4.7554 4.7554 6.9726 6.9726 7.5601 7.5601 8.7294 8.7294 9.3955 9.3955 k = 0.2634-0.2596 0.7763 ( 3216 PWs) bands (ev): -30.8659 -30.8659 -30.2598 -30.2598 -14.6905 -14.6905 -14.1226 -14.1226 -12.8083 -12.8083 -12.1062 -12.1062 -11.0778 -11.0778 -10.7662 -10.7662 2.4542 2.4542 2.9996 2.9996 3.6187 3.6187 4.7900 4.7900 6.9923 6.9923 7.5349 7.5349 8.6929 8.6929 9.2893 9.2893 k = 0.2694-0.2655 0.7625 ( 3216 PWs) bands (ev): -30.8880 -30.8880 -30.2366 -30.2366 -14.6960 -14.6960 -14.0907 -14.0907 -12.8285 -12.8285 -12.0855 -12.0855 -11.1041 -11.1041 -10.7693 -10.7693 2.4443 2.4443 2.9968 2.9968 3.5832 3.5832 4.8246 4.8246 7.0145 7.0145 7.5137 7.5137 8.6624 8.6624 9.1783 9.1783 k = 0.2754-0.2715 0.7486 ( 3215 PWs) bands (ev): -30.9096 -30.9096 -30.2139 -30.2139 -14.7001 -14.7001 -14.0584 -14.0584 -12.8484 -12.8484 -12.0651 -12.0651 -11.1315 -11.1315 -10.7730 -10.7730 2.4339 2.4339 2.9892 2.9892 3.5537 3.5537 4.8585 4.8585 7.0391 7.0391 7.4965 7.4965 8.6381 8.6381 9.0645 9.0645 k = 0.2815-0.2774 0.7347 ( 3214 PWs) bands (ev): -30.9307 -30.9307 -30.1917 -30.1917 -14.7031 -14.7031 -14.0258 -14.0258 -12.8680 -12.8680 -12.0449 -12.0449 -11.1599 -11.1599 -10.7775 -10.7775 2.4234 2.4234 2.9763 2.9763 3.5303 3.5303 4.8913 4.8913 7.0664 7.0664 7.4834 7.4834 8.6202 8.6202 8.9496 8.9496 k = 0.2875-0.2833 0.7209 ( 3216 PWs) bands (ev): -30.9512 -30.9512 -30.1700 -30.1700 -14.7049 -14.7049 -13.9931 -13.9931 -12.8873 -12.8873 -12.0252 -12.0252 -11.1892 -11.1892 -10.7826 -10.7826 2.4131 2.4131 2.9584 2.9584 3.5127 3.5127 4.9224 4.9224 7.0965 7.0965 7.4742 7.4742 8.6084 8.6084 8.8352 8.8352 k = 0.2935-0.2892 0.7070 ( 3213 PWs) bands (ev): -30.9711 -30.9711 -30.1488 -30.1488 -14.7055 -14.7055 -13.9603 -13.9603 -12.9062 -12.9062 -12.0057 -12.0057 -11.2193 -11.2193 -10.7882 -10.7882 2.4033 2.4033 2.9360 2.9360 3.5005 3.5005 4.9514 4.9514 7.1294 7.1294 7.4689 7.4689 8.6018 8.6018 8.7234 8.7234 k = 0.2995-0.2952 0.6931 ( 3211 PWs) bands (ev): -30.9904 -30.9904 -30.1283 -30.1283 -14.7050 -14.7050 -13.9274 -13.9274 -12.9248 -12.9248 -11.9867 -11.9867 -11.2501 -11.2501 -10.7943 -10.7943 2.3941 2.3941 2.9099 2.9099 3.4927 3.4927 4.9781 4.9781 7.1652 7.1652 7.4673 7.4673 8.5853 8.5853 8.6303 8.6303 k = 0.3055-0.3011 0.6793 ( 3205 PWs) bands (ev): -31.0090 -31.0090 -30.1083 -30.1083 -14.7035 -14.7035 -13.8946 -13.8946 -12.9431 -12.9431 -11.9680 -11.9680 -11.2816 -11.2816 -10.8008 -10.8008 2.3856 2.3856 2.8809 2.8809 3.4886 3.4886 5.0021 5.0021 7.2041 7.2041 7.4688 7.4688 8.4955 8.4955 8.6199 8.6199 k = 0.3115-0.3070 0.6654 ( 3209 PWs) bands (ev): -31.0270 -31.0270 -30.0890 -30.0890 -14.7011 -14.7011 -13.8619 -13.8619 -12.9610 -12.9610 -11.9499 -11.9499 -11.3135 -11.3135 -10.8077 -10.8077 2.3781 2.3781 2.8498 2.8498 3.4871 3.4871 5.0233 5.0233 7.2459 7.2459 7.4730 7.4730 8.3942 8.3942 8.6312 8.6312 k = 0.3175-0.3129 0.6515 ( 3215 PWs) bands (ev): -31.0444 -31.0444 -30.0704 -30.0704 -14.6977 -14.6977 -13.8294 -13.8294 -12.9785 -12.9785 -11.9321 -11.9321 -11.3457 -11.3457 -10.8149 -10.8149 2.3715 2.3715 2.8176 2.8176 3.4876 3.4876 5.0418 5.0418 7.2906 7.2906 7.4789 7.4789 8.2973 8.2973 8.6491 8.6491 k = 0.3235-0.3189 0.6377 ( 3208 PWs) bands (ev): -31.0610 -31.0610 -30.0525 -30.0525 -14.6936 -14.6936 -13.7971 -13.7971 -12.9957 -12.9957 -11.9149 -11.9149 -11.3782 -11.3782 -10.8223 -10.8223 2.3660 2.3660 2.7849 2.7849 3.4893 3.4893 5.0575 5.0575 7.3382 7.3382 7.4853 7.4853 8.2073 8.2073 8.6717 8.6717 k = 0.3296-0.3248 0.6238 ( 3206 PWs) bands (ev): -31.0768 -31.0768 -30.0354 -30.0354 -14.6887 -14.6887 -13.7651 -13.7651 -13.0125 -13.0125 -11.8982 -11.8982 -11.4106 -11.4106 -10.8300 -10.8300 2.3615 2.3615 2.7521 2.7521 3.4918 3.4918 5.0706 5.0706 7.3883 7.3883 7.4905 7.4905 8.1265 8.1265 8.6982 8.6982 k = 0.3356-0.3307 0.6099 ( 3206 PWs) bands (ev): -31.0920 -31.0920 -30.0190 -30.0190 -14.6832 -14.6832 -13.7335 -13.7335 -13.0290 -13.0290 -11.8821 -11.8821 -11.4430 -11.4430 -10.8377 -10.8377 2.3579 2.3579 2.7198 2.7198 3.4947 3.4947 5.0812 5.0812 7.4402 7.4402 7.4926 7.4926 8.0575 8.0575 8.7269 8.7269 k = 0.3416-0.3366 0.5961 ( 3203 PWs) bands (ev): -31.1063 -31.1063 -30.0034 -30.0034 -14.6771 -14.6771 -13.7023 -13.7023 -13.0452 -13.0452 -11.8667 -11.8667 -11.4751 -11.4751 -10.8455 -10.8455 2.3554 2.3554 2.6882 2.6882 3.4977 3.4977 5.0896 5.0896 7.4782 7.4782 7.5037 7.5037 8.0034 8.0034 8.7534 8.7534 k = 0.3476-0.3426 0.5822 ( 3209 PWs) bands (ev): -31.1199 -31.1199 -29.9887 -29.9887 -14.6706 -14.6706 -13.6716 -13.6716 -13.0610 -13.0610 -11.8519 -11.8519 -11.5066 -11.5066 -10.8533 -10.8533 2.3537 2.3537 2.6578 2.6578 3.5006 3.5006 5.0960 5.0960 7.4666 7.4666 7.5564 7.5564 7.9669 7.9669 8.7505 8.7505 k = 0.3536-0.3485 0.5684 ( 3208 PWs) bands (ev): -31.1327 -31.1327 -29.9747 -29.9747 -14.6639 -14.6639 -13.6415 -13.6415 -13.0766 -13.0766 -11.8379 -11.8379 -11.5374 -11.5374 -10.8611 -10.8611 2.3529 2.3529 2.6286 2.6286 3.5033 3.5033 5.1006 5.1006 7.4400 7.4400 7.6146 7.6146 7.9488 7.9488 8.7047 8.7047 k = 0.3596-0.3544 0.5545 ( 3206 PWs) bands (ev): -31.1447 -31.1447 -29.9617 -29.9617 -14.6569 -14.6569 -13.6120 -13.6120 -13.0920 -13.0920 -11.8246 -11.8246 -11.5673 -11.5673 -10.8687 -10.8687 2.3528 2.3528 2.6009 2.6009 3.5057 3.5057 5.1037 5.1037 7.4035 7.4035 7.6743 7.6743 7.9474 7.9474 8.6527 8.6527 k = 0.3656-0.3603 0.5406 ( 3206 PWs) bands (ev): -31.1558 -31.1558 -29.9495 -29.9495 -14.6498 -14.6498 -13.5832 -13.5832 -13.1071 -13.1071 -11.8124 -11.8124 -11.5959 -11.5959 -10.8761 -10.8761 2.3534 2.3534 2.5748 2.5748 3.5077 3.5077 5.1055 5.1055 7.3607 7.3607 7.7345 7.7345 7.9590 7.9590 8.6024 8.6024 k = 0.3716-0.3663 0.5268 ( 3202 PWs) bands (ev): -31.1661 -31.1661 -29.9382 -29.9382 -14.6427 -14.6427 -13.5551 -13.5551 -13.1221 -13.1221 -11.8011 -11.8011 -11.6230 -11.6230 -10.8832 -10.8832 2.3545 2.3545 2.5505 2.5505 3.5094 3.5094 5.1064 5.1064 7.3148 7.3148 7.7944 7.7944 7.9798 7.9798 8.5556 8.5556 k = 0.3777-0.3722 0.5129 ( 3206 PWs) bands (ev): -31.1756 -31.1756 -29.9278 -29.9278 -14.6358 -14.6358 -13.5278 -13.5278 -13.1369 -13.1369 -11.7912 -11.7912 -11.6482 -11.6482 -10.8900 -10.8900 2.3559 2.3559 2.5281 2.5281 3.5107 3.5107 5.1065 5.1065 7.2686 7.2686 7.8531 7.8531 8.0066 8.0066 8.5132 8.5132 k = 0.3837-0.3781 0.4990 ( 3201 PWs) bands (ev): -31.1842 -31.1842 -29.9184 -29.9184 -14.6291 -14.6291 -13.5014 -13.5014 -13.1517 -13.1517 -11.7829 -11.7829 -11.6709 -11.6709 -10.8963 -10.8963 2.3577 2.3577 2.5076 2.5076 3.5117 3.5117 5.1060 5.1060 7.2239 7.2239 7.9092 7.9092 8.0370 8.0370 8.4762 8.4762 k = 0.3897-0.3840 0.4852 ( 3203 PWs) bands (ev): -31.1919 -31.1919 -29.9099 -29.9099 -14.6227 -14.6227 -13.4758 -13.4758 -13.1665 -13.1665 -11.7768 -11.7768 -11.6905 -11.6905 -10.9023 -10.9023 2.3595 2.3595 2.4891 2.4891 3.5124 3.5124 5.1052 5.1052 7.1821 7.1821 7.9612 7.9612 8.0689 8.0689 8.4459 8.4459 k = 0.3957-0.3900 0.4713 ( 3197 PWs) bands (ev): -31.1987 -31.1987 -29.9024 -29.9024 -14.6169 -14.6169 -13.4511 -13.4511 -13.1813 -13.1813 -11.7741 -11.7741 -11.7055 -11.7055 -10.9077 -10.9077 2.3615 2.3615 2.4728 2.4728 3.5129 3.5129 5.1041 5.1041 7.1441 7.1441 8.0071 8.0071 8.1008 8.1008 8.4237 8.4237 k = 0.4017-0.3959 0.4574 ( 3200 PWs) bands (ev): -31.2046 -31.2046 -29.8959 -29.8959 -14.6116 -14.6116 -13.4274 -13.4274 -13.1962 -13.1962 -11.7758 -11.7758 -11.7149 -11.7149 -10.9125 -10.9125 2.3633 2.3633 2.4585 2.4585 3.5132 3.5132 5.1029 5.1029 7.1103 7.1103 8.0448 8.0448 8.1311 8.1311 8.4109 8.4109 k = 0.4077-0.4018 0.4436 ( 3198 PWs) bands (ev): -31.2097 -31.2097 -29.8903 -29.8903 -14.6069 -14.6069 -13.4047 -13.4047 -13.2112 -13.2112 -11.7816 -11.7816 -11.7187 -11.7187 -10.9166 -10.9166 2.3650 2.3650 2.4465 2.4465 3.5134 3.5134 5.1017 5.1017 7.0812 7.0812 8.0729 8.0729 8.1586 8.1586 8.4080 8.4080 k = 0.4137-0.4077 0.4297 ( 3194 PWs) bands (ev): -31.2138 -31.2138 -29.8858 -29.8858 -14.6030 -14.6030 -13.3832 -13.3832 -13.2264 -13.2264 -11.7893 -11.7893 -11.7190 -11.7190 -10.9201 -10.9201 2.3665 2.3665 2.4367 2.4367 3.5135 3.5135 5.1006 5.1006 7.0571 7.0571 8.0910 8.0910 8.1824 8.1824 8.4141 8.4141 k = 0.4197-0.4137 0.4158 ( 3190 PWs) bands (ev): -31.2170 -31.2170 -29.8822 -29.8822 -14.5999 -14.5999 -13.3630 -13.3630 -13.2415 -13.2415 -11.7968 -11.7968 -11.7180 -11.7180 -10.9229 -10.9229 2.3676 2.3676 2.4291 2.4291 3.5135 3.5135 5.0997 5.0997 7.0382 7.0382 8.1011 8.1011 8.2016 8.2016 8.4255 8.4255 k = 0.4258-0.4196 0.4020 ( 3183 PWs) bands (ev): -31.2193 -31.2193 -29.8797 -29.8797 -14.5976 -14.5976 -13.3446 -13.3446 -13.2563 -13.2563 -11.8027 -11.8027 -11.7167 -11.7167 -10.9249 -10.9249 2.3684 2.3684 2.4237 2.4237 3.5135 3.5135 5.0991 5.0991 7.0246 7.0246 8.1057 8.1057 8.2159 8.2159 8.4378 8.4378 k = 0.4318-0.4255 0.3881 ( 3185 PWs) bands (ev): -31.2207 -31.2207 -29.8782 -29.8782 -14.5962 -14.5962 -13.3296 -13.3296 -13.2690 -13.2690 -11.8065 -11.8065 -11.7157 -11.7157 -10.9261 -10.9261 2.3688 2.3688 2.4205 2.4205 3.5135 3.5135 5.0986 5.0986 7.0164 7.0164 8.1074 8.1074 8.2247 8.2247 8.4470 8.4470 k = 0.4378-0.4314 0.3743 ( 3187 PWs) bands (ev): -31.2211 -31.2211 -29.8777 -29.8777 -14.5958 -14.5958 -13.3229 -13.3229 -13.2750 -13.2750 -11.8078 -11.8078 -11.7154 -11.7154 -10.9265 -10.9265 2.3690 2.3690 2.4194 2.4194 3.5134 3.5134 5.0985 5.0985 7.0136 7.0136 8.1078 8.1078 8.2276 8.2276 8.4504 8.4504 k = 0.5622 0.4460 0.0532 ( 3187 PWs) bands (ev): -31.2211 -31.2211 -29.8777 -29.8777 -14.5958 -14.5958 -13.3229 -13.3229 -13.2750 -13.2750 -11.8078 -11.8078 -11.7154 -11.7154 -10.9265 -10.9265 2.3690 2.3690 2.4194 2.4194 3.5134 3.5134 5.0985 5.0985 7.0136 7.0136 8.1078 8.1078 8.2276 8.2276 8.4504 8.4504 k = 0.5533 0.4548 0.0456 ( 3179 PWs) bands (ev): -31.2209 -31.2209 -29.8779 -29.8779 -14.5958 -14.5958 -13.3201 -13.3201 -13.2788 -13.2788 -11.8068 -11.8068 -11.7153 -11.7153 -10.9264 -10.9264 2.3628 2.3628 2.4335 2.4335 3.5203 3.5203 5.0952 5.0952 6.9760 6.9760 8.1329 8.1329 8.2207 8.2207 8.4316 8.4316 k = 0.5444 0.4636 0.0380 ( 3183 PWs) bands (ev): -31.2208 -31.2208 -29.8781 -29.8781 -14.5959 -14.5959 -13.3171 -13.3171 -13.2826 -13.2826 -11.8060 -11.8060 -11.7151 -11.7151 -10.9264 -10.9264 2.3570 2.3570 2.4453 2.4453 3.5275 3.5275 5.0924 5.0924 6.9432 6.9432 8.1574 8.1574 8.2144 8.2144 8.4122 8.4122 k = 0.5356 0.4723 0.0304 ( 3187 PWs) bands (ev): -31.2207 -31.2207 -29.8782 -29.8782 -14.5959 -14.5959 -13.3141 -13.3141 -13.2864 -13.2864 -11.8054 -11.8054 -11.7150 -11.7150 -10.9264 -10.9264 2.3521 2.3521 2.4546 2.4546 3.5345 3.5345 5.0900 5.0900 6.9156 6.9156 8.1804 8.1804 8.2098 8.2098 8.3926 8.3926 k = 0.5267 0.4811 0.0228 ( 3193 PWs) bands (ev): -31.2206 -31.2206 -29.8783 -29.8783 -14.5960 -14.5960 -13.3110 -13.3110 -13.2901 -13.2901 -11.8049 -11.8049 -11.7150 -11.7150 -10.9263 -10.9263 2.3482 2.3482 2.4616 2.4616 3.5405 3.5405 5.0881 5.0881 6.8937 6.8937 8.1956 8.1956 8.2127 8.2127 8.3731 8.3731 k = 0.5178 0.4898 0.0152 ( 3201 PWs) bands (ev): -31.2205 -31.2205 -29.8784 -29.8784 -14.5960 -14.5960 -13.3077 -13.3077 -13.2937 -13.2937 -11.8045 -11.8045 -11.7149 -11.7149 -10.9263 -10.9263 2.3454 2.3454 2.4664 2.4664 3.5452 3.5452 5.0867 5.0867 6.8779 6.8779 8.1964 8.1964 8.2293 8.2293 8.3548 8.3548 k = 0.5089 0.4986 0.0076 ( 3204 PWs) bands (ev): -31.2205 -31.2205 -29.8785 -29.8785 -14.5960 -14.5960 -13.3045 -13.3045 -13.2972 -13.2972 -11.8043 -11.8043 -11.7149 -11.7149 -10.9263 -10.9263 2.3436 2.3436 2.4693 2.4693 3.5482 3.5482 5.0859 5.0859 6.8682 6.8682 8.1949 8.1949 8.2448 8.2448 8.3400 8.3400 k = 0.5000 0.5073-0.0000 ( 3210 PWs) bands (ev): -31.2205 -31.2205 -29.8785 -29.8785 -14.5960 -14.5960 -13.3019 -13.3019 -13.2999 -13.2999 -11.8043 -11.8043 -11.7149 -11.7149 -10.9263 -10.9263 2.3431 2.3431 2.4702 2.4702 3.5492 3.5492 5.0856 5.0856 6.8650 6.8650 8.1944 8.1944 8.2514 8.2514 8.3338 8.3338 Writing output data file SrH2.save init_run : 0.18s CPU 0.35s WALL ( 1 calls) electrons : 104.50s CPU 106.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 104.50s CPU 106.37s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 390 calls) cegterg : 95.37s CPU 96.77s WALL ( 421 calls) Called by sum_band: Called by *egterg: h_psi : 65.35s CPU 66.70s WALL ( 7980 calls) s_psi : 1.50s CPU 1.56s WALL ( 7980 calls) g_psi : 0.12s CPU 0.13s WALL ( 7169 calls) cdiaghg : 28.98s CPU 29.51s WALL ( 7559 calls) cegterg:over : 2.65s CPU 2.58s WALL ( 7169 calls) cegterg:upda : 2.02s CPU 1.92s WALL ( 7169 calls) cegterg:last : 1.36s CPU 1.28s WALL ( 1434 calls) cdiaghg:chol : 1.58s CPU 1.56s WALL ( 7559 calls) cdiaghg:inve : 0.88s CPU 0.83s WALL ( 7559 calls) cdiaghg:para : 1.70s CPU 1.67s WALL ( 15118 calls) Called by h_psi: h_psi:vloc : 61.70s CPU 62.77s WALL ( 7980 calls) h_psi:vnl : 3.57s CPU 3.86s WALL ( 7980 calls) add_vuspsi : 1.98s CPU 2.04s WALL ( 7980 calls) General routines calbec : 1.54s CPU 1.80s WALL ( 7980 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 58.25s CPU 59.35s WALL ( 568164 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 780 calls) Parallel routines fft_scatter : 19.64s CPU 20.65s WALL ( 568187 calls) PWSCF : 1m55.54s CPU 2m10.06s WALL This run was terminated on: 19:13:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=