Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31:47 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: ./CaSi2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 30 9 963 525 86 Max 45 31 10 967 539 88 Sum 1613 1095 325 34739 19159 3143 bravais-lattice index = 14 lattice parameter (alat) = 10.8946 a.u. unit-cell volume = 454.2651 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.894645 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.780483 celldm(5)= 0.780483 celldm(6)= 0.780483 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.780483 0.625177 0.000000 ) a(3) = ( 0.780483 0.274049 0.561910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.248419 -0.780115 ) b(2) = ( 0.000000 1.599547 -0.780115 ) b(3) = ( 0.000000 0.000000 1.779643 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0102041 -0.0127390 -0.0079604), wk = 0.0030120 k( 3) = ( 0.0204082 -0.0254779 -0.0159207), wk = 0.0030120 k( 4) = ( 0.0306122 -0.0382169 -0.0238811), wk = 0.0030120 k( 5) = ( 0.0408163 -0.0509559 -0.0318414), wk = 0.0030120 k( 6) = ( 0.0510204 -0.0636949 -0.0398018), wk = 0.0030120 k( 7) = ( 0.0612245 -0.0764338 -0.0477621), wk = 0.0030120 k( 8) = ( 0.0714286 -0.0891728 -0.0557225), wk = 0.0030120 k( 9) = ( 0.0816327 -0.1019118 -0.0636828), wk = 0.0030120 k( 10) = ( 0.0918367 -0.1146507 -0.0716432), wk = 0.0030120 k( 11) = ( 0.1020408 -0.1273897 -0.0796036), wk = 0.0030120 k( 12) = ( 0.1122449 -0.1401287 -0.0875639), wk = 0.0030120 k( 13) = ( 0.1224490 -0.1528676 -0.0955243), wk = 0.0030120 k( 14) = ( 0.1326531 -0.1656066 -0.1034846), wk = 0.0030120 k( 15) = ( 0.1428571 -0.1783456 -0.1114450), wk = 0.0030120 k( 16) = ( 0.1530612 -0.1910845 -0.1194053), wk = 0.0030120 k( 17) = ( 0.1632653 -0.2038235 -0.1273657), wk = 0.0030120 k( 18) = ( 0.1734694 -0.2165625 -0.1353260), wk = 0.0030120 k( 19) = ( 0.1836735 -0.2293015 -0.1432864), wk = 0.0030120 k( 20) = ( 0.1938776 -0.2420404 -0.1512467), wk = 0.0030120 k( 21) = ( 0.2040816 -0.2547794 -0.1592071), wk = 0.0030120 k( 22) = ( 0.2142857 -0.2675184 -0.1671674), wk = 0.0030120 k( 23) = ( 0.2244898 -0.2802574 -0.1751278), wk = 0.0030120 k( 24) = ( 0.2346939 -0.2929963 -0.1830882), wk = 0.0030120 k( 25) = ( 0.2448980 -0.3057353 -0.1910485), wk = 0.0030120 k( 26) = ( 0.2551020 -0.3184743 -0.1990089), wk = 0.0030120 k( 27) = ( 0.2653061 -0.3312132 -0.2069692), wk = 0.0030120 k( 28) = ( 0.2755102 -0.3439522 -0.2149296), wk = 0.0030120 k( 29) = ( 0.2857143 -0.3566912 -0.2228899), wk = 0.0030120 k( 30) = ( 0.2959184 -0.3694301 -0.2308503), wk = 0.0030120 k( 31) = ( 0.3061224 -0.3821691 -0.2388106), wk = 0.0030120 k( 32) = ( 0.3163265 -0.3949081 -0.2467710), wk = 0.0030120 k( 33) = ( 0.3265306 -0.4076470 -0.2547314), wk = 0.0030120 k( 34) = ( 0.3367347 -0.4203860 -0.2626917), wk = 0.0030120 k( 35) = ( 0.3469388 -0.4331250 -0.2706521), wk = 0.0030120 k( 36) = ( 0.3571429 -0.4458640 -0.2786124), wk = 0.0030120 k( 37) = ( 0.3673469 -0.4586029 -0.2865728), wk = 0.0030120 k( 38) = ( 0.3775510 -0.4713419 -0.2945331), wk = 0.0030120 k( 39) = ( 0.3877551 -0.4840809 -0.3024935), wk = 0.0030120 k( 40) = ( 0.3979592 -0.4968198 -0.3104538), wk = 0.0030120 k( 41) = ( 0.4081633 -0.5095588 -0.3184142), wk = 0.0030120 k( 42) = ( 0.4183674 -0.5222978 -0.3263745), wk = 0.0030120 k( 43) = ( 0.4285714 -0.5350368 -0.3343349), wk = 0.0030120 k( 44) = ( 0.4387755 -0.5477757 -0.3422953), wk = 0.0030120 k( 45) = ( 0.4489796 -0.5605147 -0.3502556), wk = 0.0030120 k( 46) = ( 0.4591837 -0.5732537 -0.3582160), wk = 0.0030120 k( 47) = ( 0.4693878 -0.5859926 -0.3661763), wk = 0.0030120 k( 48) = ( 0.4795918 -0.5987316 -0.3741367), wk = 0.0030120 k( 49) = ( 0.4897959 -0.6114706 -0.3820970), wk = 0.0030120 k( 50) = ( 0.5000000 -0.6242095 -0.3900574), wk = 0.0030120 k( 51) = ( 0.5000000 -0.6242095 -0.3900574), wk = 0.0030120 k( 52) = ( 0.5000000 -0.6147461 -0.4052018), wk = 0.0030120 k( 53) = ( 0.5000000 -0.6052826 -0.4203461), wk = 0.0030120 k( 54) = ( 0.5000000 -0.5958192 -0.4354905), wk = 0.0030120 k( 55) = ( 0.5000000 -0.5863558 -0.4506348), wk = 0.0030120 k( 56) = ( 0.5000000 -0.5768923 -0.4657792), wk = 0.0030120 k( 57) = ( 0.5000000 -0.5674289 -0.4809236), wk = 0.0030120 k( 58) = ( 0.5000000 -0.5579654 -0.4960680), wk = 0.0030120 k( 59) = ( 0.5000000 -0.5485020 -0.5112123), wk = 0.0030120 k( 60) = ( 0.5000000 -0.5390385 -0.5263567), wk = 0.0030120 k( 61) = ( 0.5000000 -0.5295751 -0.5415010), wk = 0.0030120 k( 62) = ( 0.5000000 -0.5201117 -0.5566454), wk = 0.0030120 k( 63) = ( 0.5000000 -0.5106482 -0.5717898), wk = 0.0030120 k( 64) = ( 0.5000000 -0.5011848 -0.5869342), wk = 0.0030120 k( 65) = ( 0.5000000 -0.4917213 -0.6020785), wk = 0.0030120 k( 66) = ( 0.5000000 -0.4822579 -0.6172229), wk = 0.0030120 k( 67) = ( 0.5000000 -0.4727944 -0.6323673), wk = 0.0030120 k( 68) = ( 0.5000000 -0.4633310 -0.6475116), wk = 0.0030120 k( 69) = ( 0.5000000 -0.4538675 -0.6626560), wk = 0.0030120 k( 70) = ( 0.5000000 -0.4444041 -0.6778004), wk = 0.0030120 k( 71) = ( 0.5000000 -0.4349406 -0.6929447), wk = 0.0030120 k( 72) = ( 0.5000000 -0.4254772 -0.7080891), wk = 0.0030120 k( 73) = ( 0.5000000 -0.4160138 -0.7232335), wk = 0.0030120 k( 74) = ( 0.5000000 -0.4065503 -0.7383778), wk = 0.0030120 k( 75) = ( 0.5000000 -0.3970869 -0.7535222), wk = 0.0030120 k( 76) = ( 0.5000000 -0.3876234 -0.7686666), wk = 0.0030120 k( 77) = ( 0.5000000 -0.3781600 -0.7838109), wk = 0.0030120 k( 78) = ( 0.5000000 -0.3686965 -0.7989553), wk = 0.0030120 k( 79) = ( 0.5000000 -0.3592331 -0.8140997), wk = 0.0030120 k( 80) = ( 0.5000000 -0.3497697 -0.8292440), wk = 0.0030120 k( 81) = ( 0.5000000 -0.3403062 -0.8443884), wk = 0.0030120 k( 82) = ( 0.5000000 -0.3308428 -0.8595328), wk = 0.0030120 k( 83) = ( 0.5000000 -0.3213793 -0.8746772), wk = 0.0030120 k( 84) = ( 0.5000000 -0.3119159 -0.8898215), wk = 0.0030120 k( 85) = ( 0.8047612 -0.2049058 -0.6704080), wk = 0.0030120 k( 86) = ( 0.7987855 -0.1974456 -0.6551117), wk = 0.0030120 k( 87) = ( 0.7928097 -0.1899854 -0.6398153), wk = 0.0030120 k( 88) = ( 0.7868340 -0.1825252 -0.6245189), wk = 0.0030120 k( 89) = ( 0.7808583 -0.1750650 -0.6092226), wk = 0.0030120 k( 90) = ( 0.7748826 -0.1676048 -0.5939262), wk = 0.0030120 k( 91) = ( 0.7689069 -0.1601446 -0.5786298), wk = 0.0030120 k( 92) = ( 0.7629312 -0.1526844 -0.5633334), wk = 0.0030120 k( 93) = ( 0.7569555 -0.1452242 -0.5480371), wk = 0.0030120 k( 94) = ( 0.7509798 -0.1377641 -0.5327407), wk = 0.0030120 k( 95) = ( 0.7450041 -0.1303039 -0.5174443), wk = 0.0030120 k( 96) = ( 0.7390284 -0.1228437 -0.5021480), wk = 0.0030120 k( 97) = ( 0.7330527 -0.1153835 -0.4868516), wk = 0.0030120 k( 98) = ( 0.7270770 -0.1079233 -0.4715552), wk = 0.0030120 k( 99) = ( 0.7211012 -0.1004631 -0.4562589), wk = 0.0030120 k( 100) = ( 0.7151255 -0.0930029 -0.4409625), wk = 0.0030120 k( 101) = ( 0.7091498 -0.0855427 -0.4256661), wk = 0.0030120 k( 102) = ( 0.7031741 -0.0780825 -0.4103698), wk = 0.0030120 k( 103) = ( 0.6971984 -0.0706223 -0.3950734), wk = 0.0030120 k( 104) = ( 0.6912227 -0.0631622 -0.3797770), wk = 0.0030120 k( 105) = ( 0.6852470 -0.0557020 -0.3644807), wk = 0.0030120 k( 106) = ( 0.6792713 -0.0482418 -0.3491843), wk = 0.0030120 k( 107) = ( 0.6732956 -0.0407816 -0.3338879), wk = 0.0030120 k( 108) = ( 0.6673199 -0.0333214 -0.3185916), wk = 0.0030120 k( 109) = ( 0.6613442 -0.0258612 -0.3032952), wk = 0.0030120 k( 110) = ( 0.6553684 -0.0184010 -0.2879988), wk = 0.0030120 k( 111) = ( 0.6493927 -0.0109408 -0.2727025), wk = 0.0030120 k( 112) = ( 0.6434170 -0.0034806 -0.2574061), wk = 0.0030120 k( 113) = ( 0.6374413 0.0039795 -0.2421097), wk = 0.0030120 k( 114) = ( 0.6314656 0.0114397 -0.2268134), wk = 0.0030120 k( 115) = ( 0.6254899 0.0188999 -0.2115170), wk = 0.0030120 k( 116) = ( 0.6195142 0.0263601 -0.1962206), wk = 0.0030120 k( 117) = ( 0.6135385 0.0338203 -0.1809242), wk = 0.0030120 k( 118) = ( 0.6075628 0.0412805 -0.1656279), wk = 0.0030120 k( 119) = ( 0.6015871 0.0487407 -0.1503315), wk = 0.0030120 k( 120) = ( 0.5956113 0.0562009 -0.1350352), wk = 0.0030120 k( 121) = ( 0.5896356 0.0636611 -0.1197388), wk = 0.0030120 k( 122) = ( 0.5836599 0.0711212 -0.1044424), wk = 0.0030120 k( 123) = ( 0.5776842 0.0785814 -0.0891460), wk = 0.0030120 k( 124) = ( 0.5717085 0.0860416 -0.0738497), wk = 0.0030120 k( 125) = ( 0.5657328 0.0935018 -0.0585533), wk = 0.0030120 k( 126) = ( 0.5597571 0.1009620 -0.0432569), wk = 0.0030120 k( 127) = ( 0.5537814 0.1084222 -0.0279606), wk = 0.0030120 k( 128) = ( 0.5478057 0.1158824 -0.0126642), wk = 0.0030120 k( 129) = ( 0.5418300 0.1233426 0.0026322), wk = 0.0030120 k( 130) = ( 0.5358542 0.1308028 0.0179285), wk = 0.0030120 k( 131) = ( 0.5298785 0.1382629 0.0332249), wk = 0.0030120 k( 132) = ( 0.5239028 0.1457231 0.0485213), wk = 0.0030120 k( 133) = ( 0.5179271 0.1531833 0.0638176), wk = 0.0030120 k( 134) = ( 0.5119514 0.1606435 0.0791140), wk = 0.0030120 k( 135) = ( 0.5059757 0.1681037 0.0944104), wk = 0.0030120 k( 136) = ( 0.5000000 0.1755639 0.1097067), wk = 0.0030120 k( 137) = ( 0.5000000 0.1755639 0.1097067), wk = 0.0030120 k( 138) = ( 0.4833333 0.1697118 0.1060498), wk = 0.0030120 k( 139) = ( 0.4666667 0.1638596 0.1023930), wk = 0.0030120 k( 140) = ( 0.4500000 0.1580075 0.0987361), wk = 0.0030120 k( 141) = ( 0.4333333 0.1521554 0.0950792), wk = 0.0030120 k( 142) = ( 0.4166667 0.1463032 0.0914223), wk = 0.0030120 k( 143) = ( 0.4000000 0.1404511 0.0877654), wk = 0.0030120 k( 144) = ( 0.3833333 0.1345990 0.0841085), wk = 0.0030120 k( 145) = ( 0.3666667 0.1287469 0.0804516), wk = 0.0030120 k( 146) = ( 0.3500000 0.1228947 0.0767947), wk = 0.0030120 k( 147) = ( 0.3333333 0.1170426 0.0731378), wk = 0.0030120 k( 148) = ( 0.3166667 0.1111905 0.0694809), wk = 0.0030120 k( 149) = ( 0.3000000 0.1053383 0.0658240), wk = 0.0030120 k( 150) = ( 0.2833333 0.0994862 0.0621672), wk = 0.0030120 k( 151) = ( 0.2666667 0.0936341 0.0585103), wk = 0.0030120 k( 152) = ( 0.2500000 0.0877819 0.0548534), wk = 0.0030120 k( 153) = ( 0.2333333 0.0819298 0.0511965), wk = 0.0030120 k( 154) = ( 0.2166667 0.0760777 0.0475396), wk = 0.0030120 k( 155) = ( 0.2000000 0.0702256 0.0438827), wk = 0.0030120 k( 156) = ( 0.1833333 0.0643734 0.0402258), wk = 0.0030120 k( 157) = ( 0.1666667 0.0585213 0.0365689), wk = 0.0030120 k( 158) = ( 0.1500000 0.0526692 0.0329120), wk = 0.0030120 k( 159) = ( 0.1333333 0.0468170 0.0292551), wk = 0.0030120 k( 160) = ( 0.1166667 0.0409649 0.0255982), wk = 0.0030120 k( 161) = ( 0.1000000 0.0351128 0.0219413), wk = 0.0030120 k( 162) = ( 0.0833333 0.0292606 0.0182845), wk = 0.0030120 k( 163) = ( 0.0666667 0.0234085 0.0146276), wk = 0.0030120 k( 164) = ( 0.0500000 0.0175564 0.0109707), wk = 0.0030120 k( 165) = ( 0.0333333 0.0117043 0.0073138), wk = 0.0030120 k( 166) = ( 0.0166667 0.0058521 0.0036569), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 169) = ( 0.0059934 -0.0074823 -0.0153418), wk = 0.0030120 k( 170) = ( 0.0119869 -0.0149646 -0.0306835), wk = 0.0030120 k( 171) = ( 0.0179803 -0.0224470 -0.0460252), wk = 0.0030120 k( 172) = ( 0.0239737 -0.0299293 -0.0613670), wk = 0.0030120 k( 173) = ( 0.0299672 -0.0374116 -0.0767087), wk = 0.0030120 k( 174) = ( 0.0359606 -0.0448939 -0.0920505), wk = 0.0030120 k( 175) = ( 0.0419541 -0.0523763 -0.1073923), wk = 0.0030120 k( 176) = ( 0.0479475 -0.0598586 -0.1227340), wk = 0.0030120 k( 177) = ( 0.0539409 -0.0673409 -0.1380757), wk = 0.0030120 k( 178) = ( 0.0599344 -0.0748232 -0.1534175), wk = 0.0030120 k( 179) = ( 0.0659278 -0.0823055 -0.1687593), wk = 0.0030120 k( 180) = ( 0.0719213 -0.0897879 -0.1841010), wk = 0.0030120 k( 181) = ( 0.0779147 -0.0972702 -0.1994428), wk = 0.0030120 k( 182) = ( 0.0839081 -0.1047525 -0.2147845), wk = 0.0030120 k( 183) = ( 0.0899016 -0.1122348 -0.2301262), wk = 0.0030120 k( 184) = ( 0.0958950 -0.1197172 -0.2454680), wk = 0.0030120 k( 185) = ( 0.1018885 -0.1271995 -0.2608098), wk = 0.0030120 k( 186) = ( 0.1078819 -0.1346818 -0.2761515), wk = 0.0030120 k( 187) = ( 0.1138753 -0.1421641 -0.2914933), wk = 0.0030120 k( 188) = ( 0.1198688 -0.1496464 -0.3068350), wk = 0.0030120 k( 189) = ( 0.1258622 -0.1571288 -0.3221767), wk = 0.0030120 k( 190) = ( 0.1318556 -0.1646111 -0.3375185), wk = 0.0030120 k( 191) = ( 0.1378491 -0.1720934 -0.3528603), wk = 0.0030120 k( 192) = ( 0.1438425 -0.1795757 -0.3682020), wk = 0.0030120 k( 193) = ( 0.1498360 -0.1870581 -0.3835438), wk = 0.0030120 k( 194) = ( 0.1558294 -0.1945404 -0.3988855), wk = 0.0030120 k( 195) = ( 0.1618228 -0.2020227 -0.4142272), wk = 0.0030120 k( 196) = ( 0.1678163 -0.2095050 -0.4295690), wk = 0.0030120 k( 197) = ( 0.1738097 -0.2169874 -0.4449108), wk = 0.0030120 k( 198) = ( 0.1798031 -0.2244697 -0.4602525), wk = 0.0030120 k( 199) = ( 0.1857966 -0.2319520 -0.4755942), wk = 0.0030120 k( 200) = ( 0.1917900 -0.2394343 -0.4909360), wk = 0.0030120 k( 201) = ( 0.1977835 -0.2469166 -0.5062778), wk = 0.0030120 k( 202) = ( 0.2037769 -0.2543990 -0.5216195), wk = 0.0030120 k( 203) = ( 0.2097703 -0.2618813 -0.5369613), wk = 0.0030120 k( 204) = ( 0.2157638 -0.2693636 -0.5523030), wk = 0.0030120 k( 205) = ( 0.2217572 -0.2768459 -0.5676447), wk = 0.0030120 k( 206) = ( 0.2277506 -0.2843283 -0.5829865), wk = 0.0030120 k( 207) = ( 0.2337441 -0.2918106 -0.5983283), wk = 0.0030120 k( 208) = ( 0.2397375 -0.2992929 -0.6136700), wk = 0.0030120 k( 209) = ( 0.2457310 -0.3067752 -0.6290118), wk = 0.0030120 k( 210) = ( 0.2517244 -0.3142576 -0.6443535), wk = 0.0030120 k( 211) = ( 0.2577178 -0.3217399 -0.6596952), wk = 0.0030120 k( 212) = ( 0.2637113 -0.3292222 -0.6750370), wk = 0.0030120 k( 213) = ( 0.2697047 -0.3367045 -0.6903788), wk = 0.0030120 k( 214) = ( 0.2756982 -0.3441868 -0.7057205), wk = 0.0030120 k( 215) = ( 0.2816916 -0.3516692 -0.7210623), wk = 0.0030120 k( 216) = ( 0.2876850 -0.3591515 -0.7364040), wk = 0.0030120 k( 217) = ( 0.2936785 -0.3666338 -0.7517457), wk = 0.0030120 k( 218) = ( 0.2996719 -0.3741161 -0.7670875), wk = 0.0030120 k( 219) = ( 0.3056654 -0.3815985 -0.7824293), wk = 0.0030120 k( 220) = ( 0.3116588 -0.3890808 -0.7977710), wk = 0.0030120 k( 221) = ( 0.3176522 -0.3965631 -0.8131128), wk = 0.0030120 k( 222) = ( 0.3236457 -0.4040454 -0.8284545), wk = 0.0030120 k( 223) = ( 0.3296391 -0.4115277 -0.8437963), wk = 0.0030120 k( 224) = ( 0.3356325 -0.4190101 -0.8591380), wk = 0.0030120 k( 225) = ( 0.3416260 -0.4264924 -0.8744798), wk = 0.0030120 k( 226) = ( 0.3476194 -0.4339747 -0.8898215), wk = 0.0030120 k( 227) = ( 0.6523806 -0.2584108 -0.7801148), wk = 0.0030120 k( 228) = ( 0.6465198 -0.2417195 -0.7801148), wk = 0.0030120 k( 229) = ( 0.6406590 -0.2250281 -0.7801148), wk = 0.0030120 k( 230) = ( 0.6347982 -0.2083368 -0.7801148), wk = 0.0030120 k( 231) = ( 0.6289374 -0.1916455 -0.7801148), wk = 0.0030120 k( 232) = ( 0.6230766 -0.1749541 -0.7801148), wk = 0.0030120 k( 233) = ( 0.6172158 -0.1582628 -0.7801148), wk = 0.0030120 k( 234) = ( 0.6113550 -0.1415715 -0.7801148), wk = 0.0030120 k( 235) = ( 0.6054943 -0.1248801 -0.7801148), wk = 0.0030120 k( 236) = ( 0.5996335 -0.1081888 -0.7801148), wk = 0.0030120 k( 237) = ( 0.5937727 -0.0914975 -0.7801148), wk = 0.0030120 k( 238) = ( 0.5879119 -0.0748061 -0.7801148), wk = 0.0030120 k( 239) = ( 0.5820511 -0.0581148 -0.7801148), wk = 0.0030120 k( 240) = ( 0.5761903 -0.0414235 -0.7801148), wk = 0.0030120 k( 241) = ( 0.5703295 -0.0247321 -0.7801148), wk = 0.0030120 k( 242) = ( 0.5644687 -0.0080408 -0.7801148), wk = 0.0030120 k( 243) = ( 0.5586079 0.0086505 -0.7801148), wk = 0.0030120 k( 244) = ( 0.5527471 0.0253419 -0.7801148), wk = 0.0030120 k( 245) = ( 0.5468863 0.0420332 -0.7801148), wk = 0.0030120 k( 246) = ( 0.5410255 0.0587246 -0.7801148), wk = 0.0030120 k( 247) = ( 0.5351647 0.0754159 -0.7801148), wk = 0.0030120 k( 248) = ( 0.5293040 0.0921072 -0.7801148), wk = 0.0030120 k( 249) = ( 0.5234432 0.1087985 -0.7801148), wk = 0.0030120 k( 250) = ( 0.5175824 0.1254899 -0.7801148), wk = 0.0030120 k( 251) = ( 0.5117216 0.1421812 -0.7801148), wk = 0.0030120 k( 252) = ( 0.5058608 0.1588726 -0.7801148), wk = 0.0030120 k( 253) = ( 0.5000000 0.1755639 -0.7801148), wk = 0.0030120 k( 254) = ( 0.5000000 0.1755639 -0.7801148), wk = 0.0030120 k( 255) = ( 0.5138528 0.1804280 -0.7701414), wk = 0.0030120 k( 256) = ( 0.5277056 0.1852921 -0.7601681), wk = 0.0030120 k( 257) = ( 0.5415583 0.1901562 -0.7501948), wk = 0.0030120 k( 258) = ( 0.5554111 0.1950203 -0.7402214), wk = 0.0030120 k( 259) = ( 0.5692639 0.1998844 -0.7302481), wk = 0.0030120 k( 260) = ( 0.5831167 0.2047485 -0.7202747), wk = 0.0030120 k( 261) = ( 0.5969695 0.2096126 -0.7103014), wk = 0.0030120 k( 262) = ( 0.6108222 0.2144767 -0.7003280), wk = 0.0030120 k( 263) = ( 0.6246750 0.2193408 -0.6903547), wk = 0.0030120 k( 264) = ( 0.6385278 0.2242049 -0.6803814), wk = 0.0030120 k( 265) = ( 0.6523806 0.2290690 -0.6704080), wk = 0.0030120 k( 266) = ( 0.6523806 0.2290690 -0.6704080), wk = 0.0030120 k( 267) = ( 0.6489174 0.2278529 -0.6526782), wk = 0.0030120 k( 268) = ( 0.6454542 0.2266369 -0.6349483), wk = 0.0030120 k( 269) = ( 0.6419910 0.2254209 -0.6172184), wk = 0.0030120 k( 270) = ( 0.6385278 0.2242049 -0.5994885), wk = 0.0030120 k( 271) = ( 0.6350646 0.2229888 -0.5817586), wk = 0.0030120 k( 272) = ( 0.6316014 0.2217728 -0.5640287), wk = 0.0030120 k( 273) = ( 0.6281382 0.2205568 -0.5462989), wk = 0.0030120 k( 274) = ( 0.6246750 0.2193408 -0.5285690), wk = 0.0030120 k( 275) = ( 0.6212118 0.2181247 -0.5108391), wk = 0.0030120 k( 276) = ( 0.6177486 0.2169087 -0.4931092), wk = 0.0030120 k( 277) = ( 0.6142854 0.2156927 -0.4753793), wk = 0.0030120 k( 278) = ( 0.6108222 0.2144767 -0.4576494), wk = 0.0030120 k( 279) = ( 0.6073591 0.2132606 -0.4399196), wk = 0.0030120 k( 280) = ( 0.6038959 0.2120446 -0.4221897), wk = 0.0030120 k( 281) = ( 0.6004327 0.2108286 -0.4044598), wk = 0.0030120 k( 282) = ( 0.5969695 0.2096126 -0.3867299), wk = 0.0030120 k( 283) = ( 0.5935063 0.2083965 -0.3690000), wk = 0.0030120 k( 284) = ( 0.5900431 0.2071805 -0.3512702), wk = 0.0030120 k( 285) = ( 0.5865799 0.2059645 -0.3335403), wk = 0.0030120 k( 286) = ( 0.5831167 0.2047485 -0.3158104), wk = 0.0030120 k( 287) = ( 0.5796535 0.2035325 -0.2980805), wk = 0.0030120 k( 288) = ( 0.5761903 0.2023164 -0.2803506), wk = 0.0030120 k( 289) = ( 0.5727271 0.2011004 -0.2626208), wk = 0.0030120 k( 290) = ( 0.5692639 0.1998844 -0.2448909), wk = 0.0030120 k( 291) = ( 0.5658007 0.1986684 -0.2271610), wk = 0.0030120 k( 292) = ( 0.5623375 0.1974523 -0.2094311), wk = 0.0030120 k( 293) = ( 0.5588743 0.1962363 -0.1917012), wk = 0.0030120 k( 294) = ( 0.5554111 0.1950203 -0.1739714), wk = 0.0030120 k( 295) = ( 0.5519479 0.1938043 -0.1562415), wk = 0.0030120 k( 296) = ( 0.5484847 0.1925882 -0.1385116), wk = 0.0030120 k( 297) = ( 0.5450215 0.1913722 -0.1207817), wk = 0.0030120 k( 298) = ( 0.5415583 0.1901562 -0.1030518), wk = 0.0030120 k( 299) = ( 0.5380951 0.1889402 -0.0853220), wk = 0.0030120 k( 300) = ( 0.5346319 0.1877241 -0.0675921), wk = 0.0030120 k( 301) = ( 0.5311688 0.1865081 -0.0498622), wk = 0.0030120 k( 302) = ( 0.5277056 0.1852921 -0.0321323), wk = 0.0030120 k( 303) = ( 0.5242424 0.1840761 -0.0144024), wk = 0.0030120 k( 304) = ( 0.5207792 0.1828600 0.0033275), wk = 0.0030120 k( 305) = ( 0.5173160 0.1816440 0.0210573), wk = 0.0030120 k( 306) = ( 0.5138528 0.1804280 0.0387872), wk = 0.0030120 k( 307) = ( 0.5103896 0.1792120 0.0565171), wk = 0.0030120 k( 308) = ( 0.5069264 0.1779959 0.0742470), wk = 0.0030120 k( 309) = ( 0.5034632 0.1767799 0.0919769), wk = 0.0030120 k( 310) = ( 0.5000000 0.1755639 0.1097067), wk = 0.0030120 k( 311) = ( 0.5000000 -0.6242095 -0.3900574), wk = 0.0030120 k( 312) = ( 0.5145124 -0.6158494 -0.3848333), wk = 0.0030120 k( 313) = ( 0.5290249 -0.6074892 -0.3796091), wk = 0.0030120 k( 314) = ( 0.5435373 -0.5991290 -0.3743850), wk = 0.0030120 k( 315) = ( 0.5580498 -0.5907688 -0.3691609), wk = 0.0030120 k( 316) = ( 0.5725622 -0.5824086 -0.3639367), wk = 0.0030120 k( 317) = ( 0.5870746 -0.5740484 -0.3587126), wk = 0.0030120 k( 318) = ( 0.6015871 -0.5656882 -0.3534885), wk = 0.0030120 k( 319) = ( 0.6160995 -0.5573281 -0.3482643), wk = 0.0030120 k( 320) = ( 0.6306119 -0.5489679 -0.3430402), wk = 0.0030120 k( 321) = ( 0.6451244 -0.5406077 -0.3378161), wk = 0.0030120 k( 322) = ( 0.6596368 -0.5322475 -0.3325919), wk = 0.0030120 k( 323) = ( 0.6741492 -0.5238873 -0.3273678), wk = 0.0030120 k( 324) = ( 0.6886617 -0.5155271 -0.3221437), wk = 0.0030120 k( 325) = ( 0.7031741 -0.5071669 -0.3169196), wk = 0.0030120 k( 326) = ( 0.7176866 -0.4988068 -0.3116954), wk = 0.0030120 k( 327) = ( 0.7321990 -0.4904466 -0.3064713), wk = 0.0030120 k( 328) = ( 0.7467114 -0.4820864 -0.3012472), wk = 0.0030120 k( 329) = ( 0.7612239 -0.4737262 -0.2960230), wk = 0.0030120 k( 330) = ( 0.7757363 -0.4653660 -0.2907989), wk = 0.0030120 k( 331) = ( 0.7902487 -0.4570058 -0.2855748), wk = 0.0030120 k( 332) = ( 0.8047612 -0.4486456 -0.2803506), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0102041 -0.0000000 0.0000000), wk = 0.0030120 k( 3) = ( 0.0204082 -0.0000000 0.0000000), wk = 0.0030120 k( 4) = ( 0.0306122 -0.0000000 0.0000000), wk = 0.0030120 k( 5) = ( 0.0408163 0.0000000 0.0000000), wk = 0.0030120 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0030120 k( 7) = ( 0.0612245 0.0000000 0.0000000), wk = 0.0030120 k( 8) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0030120 k( 9) = ( 0.0816327 -0.0000000 0.0000000), wk = 0.0030120 k( 10) = ( 0.0918367 0.0000000 0.0000000), wk = 0.0030120 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0030120 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0030120 k( 13) = ( 0.1224490 0.0000000 0.0000000), wk = 0.0030120 k( 14) = ( 0.1326531 -0.0000000 0.0000000), wk = 0.0030120 k( 15) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0030120 k( 16) = ( 0.1530612 0.0000000 0.0000000), wk = 0.0030120 k( 17) = ( 0.1632653 0.0000000 0.0000000), wk = 0.0030120 k( 18) = ( 0.1734694 0.0000000 0.0000000), wk = 0.0030120 k( 19) = ( 0.1836735 0.0000000 0.0000000), wk = 0.0030120 k( 20) = ( 0.1938776 -0.0000000 0.0000000), wk = 0.0030120 k( 21) = ( 0.2040816 -0.0000000 0.0000000), wk = 0.0030120 k( 22) = ( 0.2142857 -0.0000000 0.0000000), wk = 0.0030120 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0030120 k( 24) = ( 0.2346939 -0.0000000 0.0000000), wk = 0.0030120 k( 25) = ( 0.2448980 0.0000000 0.0000000), wk = 0.0030120 k( 26) = ( 0.2551020 -0.0000000 0.0000000), wk = 0.0030120 k( 27) = ( 0.2653061 -0.0000000 0.0000000), wk = 0.0030120 k( 28) = ( 0.2755102 -0.0000000 0.0000000), wk = 0.0030120 k( 29) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0030120 k( 30) = ( 0.2959184 0.0000000 0.0000000), wk = 0.0030120 k( 31) = ( 0.3061224 0.0000000 0.0000000), wk = 0.0030120 k( 32) = ( 0.3163265 -0.0000000 0.0000000), wk = 0.0030120 k( 33) = ( 0.3265306 0.0000000 0.0000000), wk = 0.0030120 k( 34) = ( 0.3367347 0.0000000 0.0000000), wk = 0.0030120 k( 35) = ( 0.3469388 0.0000000 0.0000000), wk = 0.0030120 k( 36) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0030120 k( 37) = ( 0.3673469 0.0000000 0.0000000), wk = 0.0030120 k( 38) = ( 0.3775510 -0.0000000 0.0000000), wk = 0.0030120 k( 39) = ( 0.3877551 -0.0000000 0.0000000), wk = 0.0030120 k( 40) = ( 0.3979592 0.0000000 0.0000000), wk = 0.0030120 k( 41) = ( 0.4081633 0.0000000 0.0000000), wk = 0.0030120 k( 42) = ( 0.4183674 0.0000000 0.0000000), wk = 0.0030120 k( 43) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0030120 k( 44) = ( 0.4387755 -0.0000000 0.0000000), wk = 0.0030120 k( 45) = ( 0.4489796 0.0000000 0.0000000), wk = 0.0030120 k( 46) = ( 0.4591837 0.0000000 0.0000000), wk = 0.0030120 k( 47) = ( 0.4693878 -0.0000000 0.0000000), wk = 0.0030120 k( 48) = ( 0.4795918 0.0000000 -0.0000000), wk = 0.0030120 k( 49) = ( 0.4897959 0.0000000 0.0000000), wk = 0.0030120 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0059163 -0.0059163), wk = 0.0030120 k( 53) = ( 0.5000000 0.0118327 -0.0118327), wk = 0.0030120 k( 54) = ( 0.5000000 0.0177490 -0.0177490), wk = 0.0030120 k( 55) = ( 0.5000000 0.0236653 -0.0236653), wk = 0.0030120 k( 56) = ( 0.5000000 0.0295816 -0.0295816), wk = 0.0030120 k( 57) = ( 0.5000000 0.0354980 -0.0354980), wk = 0.0030120 k( 58) = ( 0.5000000 0.0414143 -0.0414143), wk = 0.0030120 k( 59) = ( 0.5000000 0.0473306 -0.0473306), wk = 0.0030120 k( 60) = ( 0.5000000 0.0532470 -0.0532469), wk = 0.0030120 k( 61) = ( 0.5000000 0.0591633 -0.0591633), wk = 0.0030120 k( 62) = ( 0.5000000 0.0650796 -0.0650796), wk = 0.0030120 k( 63) = ( 0.5000000 0.0709959 -0.0709959), wk = 0.0030120 k( 64) = ( 0.5000000 0.0769123 -0.0769123), wk = 0.0030120 k( 65) = ( 0.5000000 0.0828286 -0.0828286), wk = 0.0030120 k( 66) = ( 0.5000000 0.0887449 -0.0887449), wk = 0.0030120 k( 67) = ( 0.5000000 0.0946613 -0.0946613), wk = 0.0030120 k( 68) = ( 0.5000000 0.1005776 -0.1005776), wk = 0.0030120 k( 69) = ( 0.5000000 0.1064939 -0.1064939), wk = 0.0030120 k( 70) = ( 0.5000000 0.1124102 -0.1124102), wk = 0.0030120 k( 71) = ( 0.5000000 0.1183266 -0.1183266), wk = 0.0030120 k( 72) = ( 0.5000000 0.1242429 -0.1242429), wk = 0.0030120 k( 73) = ( 0.5000000 0.1301592 -0.1301592), wk = 0.0030120 k( 74) = ( 0.5000000 0.1360756 -0.1360755), wk = 0.0030120 k( 75) = ( 0.5000000 0.1419919 -0.1419919), wk = 0.0030120 k( 76) = ( 0.5000000 0.1479082 -0.1479082), wk = 0.0030120 k( 77) = ( 0.5000000 0.1538245 -0.1538245), wk = 0.0030120 k( 78) = ( 0.5000000 0.1597409 -0.1597409), wk = 0.0030120 k( 79) = ( 0.5000000 0.1656572 -0.1656572), wk = 0.0030120 k( 80) = ( 0.5000000 0.1715735 -0.1715735), wk = 0.0030120 k( 81) = ( 0.5000000 0.1774899 -0.1774898), wk = 0.0030120 k( 82) = ( 0.5000000 0.1834062 -0.1834062), wk = 0.0030120 k( 83) = ( 0.5000000 0.1893225 -0.1893225), wk = 0.0030120 k( 84) = ( 0.5000000 0.1952388 -0.1952388), wk = 0.0030120 k( 85) = ( 0.8047612 0.5000000 0.1952388), wk = 0.0030120 k( 86) = ( 0.7987855 0.5000000 0.2012145), wk = 0.0030120 k( 87) = ( 0.7928097 0.5000000 0.2071903), wk = 0.0030120 k( 88) = ( 0.7868340 0.5000000 0.2131660), wk = 0.0030120 k( 89) = ( 0.7808583 0.5000000 0.2191417), wk = 0.0030120 k( 90) = ( 0.7748826 0.5000000 0.2251174), wk = 0.0030120 k( 91) = ( 0.7689069 0.5000000 0.2310931), wk = 0.0030120 k( 92) = ( 0.7629312 0.5000000 0.2370688), wk = 0.0030120 k( 93) = ( 0.7569555 0.5000000 0.2430445), wk = 0.0030120 k( 94) = ( 0.7509798 0.5000000 0.2490202), wk = 0.0030120 k( 95) = ( 0.7450041 0.5000000 0.2549959), wk = 0.0030120 k( 96) = ( 0.7390284 0.5000000 0.2609716), wk = 0.0030120 k( 97) = ( 0.7330527 0.5000000 0.2669473), wk = 0.0030120 k( 98) = ( 0.7270770 0.5000000 0.2729231), wk = 0.0030120 k( 99) = ( 0.7211012 0.5000000 0.2788988), wk = 0.0030120 k( 100) = ( 0.7151255 0.5000000 0.2848745), wk = 0.0030120 k( 101) = ( 0.7091498 0.5000000 0.2908502), wk = 0.0030120 k( 102) = ( 0.7031741 0.5000000 0.2968259), wk = 0.0030120 k( 103) = ( 0.6971984 0.5000000 0.3028016), wk = 0.0030120 k( 104) = ( 0.6912227 0.5000000 0.3087773), wk = 0.0030120 k( 105) = ( 0.6852470 0.5000000 0.3147530), wk = 0.0030120 k( 106) = ( 0.6792713 0.5000000 0.3207287), wk = 0.0030120 k( 107) = ( 0.6732956 0.5000000 0.3267044), wk = 0.0030120 k( 108) = ( 0.6673199 0.5000000 0.3326801), wk = 0.0030120 k( 109) = ( 0.6613442 0.5000000 0.3386559), wk = 0.0030120 k( 110) = ( 0.6553684 0.5000000 0.3446316), wk = 0.0030120 k( 111) = ( 0.6493927 0.5000000 0.3506073), wk = 0.0030120 k( 112) = ( 0.6434170 0.5000000 0.3565830), wk = 0.0030120 k( 113) = ( 0.6374413 0.5000000 0.3625587), wk = 0.0030120 k( 114) = ( 0.6314656 0.5000000 0.3685344), wk = 0.0030120 k( 115) = ( 0.6254899 0.5000000 0.3745101), wk = 0.0030120 k( 116) = ( 0.6195142 0.5000000 0.3804858), wk = 0.0030120 k( 117) = ( 0.6135385 0.5000000 0.3864615), wk = 0.0030120 k( 118) = ( 0.6075628 0.5000000 0.3924372), wk = 0.0030120 k( 119) = ( 0.6015871 0.5000000 0.3984129), wk = 0.0030120 k( 120) = ( 0.5956113 0.5000000 0.4043887), wk = 0.0030120 k( 121) = ( 0.5896356 0.5000000 0.4103644), wk = 0.0030120 k( 122) = ( 0.5836599 0.5000000 0.4163401), wk = 0.0030120 k( 123) = ( 0.5776842 0.5000000 0.4223158), wk = 0.0030120 k( 124) = ( 0.5717085 0.5000000 0.4282915), wk = 0.0030120 k( 125) = ( 0.5657328 0.5000000 0.4342672), wk = 0.0030120 k( 126) = ( 0.5597571 0.5000000 0.4402429), wk = 0.0030120 k( 127) = ( 0.5537814 0.5000000 0.4462186), wk = 0.0030120 k( 128) = ( 0.5478057 0.5000000 0.4521943), wk = 0.0030120 k( 129) = ( 0.5418300 0.5000000 0.4581700), wk = 0.0030120 k( 130) = ( 0.5358542 0.5000000 0.4641458), wk = 0.0030120 k( 131) = ( 0.5298785 0.5000000 0.4701215), wk = 0.0030120 k( 132) = ( 0.5239028 0.5000000 0.4760972), wk = 0.0030120 k( 133) = ( 0.5179271 0.5000000 0.4820729), wk = 0.0030120 k( 134) = ( 0.5119514 0.5000000 0.4880486), wk = 0.0030120 k( 135) = ( 0.5059757 0.5000000 0.4940243), wk = 0.0030120 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 138) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0030120 k( 139) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0030120 k( 140) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0030120 k( 141) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0030120 k( 142) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0030120 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0030120 k( 144) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0030120 k( 145) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0030120 k( 146) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0030120 k( 147) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030120 k( 148) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0030120 k( 149) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0030120 k( 150) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0030120 k( 151) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0030120 k( 152) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030120 k( 153) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0030120 k( 154) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0030120 k( 155) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0030120 k( 156) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0030120 k( 157) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030120 k( 158) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0030120 k( 159) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0030120 k( 160) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0030120 k( 161) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0030120 k( 162) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0030120 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0030120 k( 164) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0030120 k( 165) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0030120 k( 166) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 169) = ( 0.0059934 0.0000000 -0.0059934), wk = 0.0030120 k( 170) = ( 0.0119869 0.0000000 -0.0119869), wk = 0.0030120 k( 171) = ( 0.0179803 0.0000000 -0.0179803), wk = 0.0030120 k( 172) = ( 0.0239737 -0.0000000 -0.0239737), wk = 0.0030120 k( 173) = ( 0.0299672 -0.0000000 -0.0299672), wk = 0.0030120 k( 174) = ( 0.0359606 -0.0000000 -0.0359606), wk = 0.0030120 k( 175) = ( 0.0419541 -0.0000000 -0.0419541), wk = 0.0030120 k( 176) = ( 0.0479475 -0.0000000 -0.0479475), wk = 0.0030120 k( 177) = ( 0.0539409 -0.0000000 -0.0539409), wk = 0.0030120 k( 178) = ( 0.0599344 -0.0000000 -0.0599344), wk = 0.0030120 k( 179) = ( 0.0659278 -0.0000000 -0.0659278), wk = 0.0030120 k( 180) = ( 0.0719213 -0.0000000 -0.0719213), wk = 0.0030120 k( 181) = ( 0.0779147 0.0000000 -0.0779147), wk = 0.0030120 k( 182) = ( 0.0839081 -0.0000000 -0.0839081), wk = 0.0030120 k( 183) = ( 0.0899016 -0.0000000 -0.0899016), wk = 0.0030120 k( 184) = ( 0.0958950 -0.0000000 -0.0958950), wk = 0.0030120 k( 185) = ( 0.1018885 0.0000000 -0.1018884), wk = 0.0030120 k( 186) = ( 0.1078819 -0.0000000 -0.1078819), wk = 0.0030120 k( 187) = ( 0.1138753 0.0000000 -0.1138753), wk = 0.0030120 k( 188) = ( 0.1198688 -0.0000000 -0.1198688), wk = 0.0030120 k( 189) = ( 0.1258622 0.0000000 -0.1258622), wk = 0.0030120 k( 190) = ( 0.1318556 -0.0000000 -0.1318556), wk = 0.0030120 k( 191) = ( 0.1378491 0.0000000 -0.1378491), wk = 0.0030120 k( 192) = ( 0.1438425 -0.0000000 -0.1438425), wk = 0.0030120 k( 193) = ( 0.1498360 -0.0000000 -0.1498360), wk = 0.0030120 k( 194) = ( 0.1558294 0.0000000 -0.1558294), wk = 0.0030120 k( 195) = ( 0.1618228 -0.0000000 -0.1618228), wk = 0.0030120 k( 196) = ( 0.1678163 0.0000000 -0.1678163), wk = 0.0030120 k( 197) = ( 0.1738097 -0.0000000 -0.1738097), wk = 0.0030120 k( 198) = ( 0.1798031 -0.0000000 -0.1798031), wk = 0.0030120 k( 199) = ( 0.1857966 0.0000000 -0.1857966), wk = 0.0030120 k( 200) = ( 0.1917900 -0.0000000 -0.1917900), wk = 0.0030120 k( 201) = ( 0.1977835 -0.0000000 -0.1977835), wk = 0.0030120 k( 202) = ( 0.2037769 0.0000000 -0.2037769), wk = 0.0030120 k( 203) = ( 0.2097703 0.0000000 -0.2097703), wk = 0.0030120 k( 204) = ( 0.2157638 -0.0000000 -0.2157638), wk = 0.0030120 k( 205) = ( 0.2217572 -0.0000000 -0.2217572), wk = 0.0030120 k( 206) = ( 0.2277506 -0.0000000 -0.2277506), wk = 0.0030120 k( 207) = ( 0.2337441 0.0000000 -0.2337441), wk = 0.0030120 k( 208) = ( 0.2397375 -0.0000000 -0.2397375), wk = 0.0030120 k( 209) = ( 0.2457310 0.0000000 -0.2457310), wk = 0.0030120 k( 210) = ( 0.2517244 0.0000000 -0.2517244), wk = 0.0030120 k( 211) = ( 0.2577178 0.0000000 -0.2577178), wk = 0.0030120 k( 212) = ( 0.2637113 -0.0000000 -0.2637113), wk = 0.0030120 k( 213) = ( 0.2697047 0.0000000 -0.2697047), wk = 0.0030120 k( 214) = ( 0.2756982 0.0000000 -0.2756982), wk = 0.0030120 k( 215) = ( 0.2816916 -0.0000000 -0.2816916), wk = 0.0030120 k( 216) = ( 0.2876850 -0.0000000 -0.2876850), wk = 0.0030120 k( 217) = ( 0.2936785 0.0000000 -0.2936785), wk = 0.0030120 k( 218) = ( 0.2996719 0.0000000 -0.2996719), wk = 0.0030120 k( 219) = ( 0.3056654 -0.0000000 -0.3056653), wk = 0.0030120 k( 220) = ( 0.3116588 0.0000000 -0.3116588), wk = 0.0030120 k( 221) = ( 0.3176522 0.0000000 -0.3176522), wk = 0.0030120 k( 222) = ( 0.3236457 -0.0000000 -0.3236457), wk = 0.0030120 k( 223) = ( 0.3296391 0.0000000 -0.3296391), wk = 0.0030120 k( 224) = ( 0.3356325 0.0000000 -0.3356325), wk = 0.0030120 k( 225) = ( 0.3416260 -0.0000000 -0.3416260), wk = 0.0030120 k( 226) = ( 0.3476194 -0.0000000 -0.3476194), wk = 0.0030120 k( 227) = ( 0.6523806 0.3476194 0.0000000), wk = 0.0030120 k( 228) = ( 0.6465198 0.3534802 0.0000000), wk = 0.0030120 k( 229) = ( 0.6406590 0.3593410 0.0000000), wk = 0.0030120 k( 230) = ( 0.6347982 0.3652018 0.0000000), wk = 0.0030120 k( 231) = ( 0.6289374 0.3710626 0.0000000), wk = 0.0030120 k( 232) = ( 0.6230766 0.3769234 0.0000000), wk = 0.0030120 k( 233) = ( 0.6172158 0.3827842 0.0000000), wk = 0.0030120 k( 234) = ( 0.6113550 0.3886450 0.0000000), wk = 0.0030120 k( 235) = ( 0.6054943 0.3945057 0.0000000), wk = 0.0030120 k( 236) = ( 0.5996335 0.4003665 0.0000000), wk = 0.0030120 k( 237) = ( 0.5937727 0.4062273 0.0000000), wk = 0.0030120 k( 238) = ( 0.5879119 0.4120881 0.0000000), wk = 0.0030120 k( 239) = ( 0.5820511 0.4179489 0.0000000), wk = 0.0030120 k( 240) = ( 0.5761903 0.4238097 0.0000000), wk = 0.0030120 k( 241) = ( 0.5703295 0.4296705 0.0000000), wk = 0.0030120 k( 242) = ( 0.5644687 0.4355313 0.0000000), wk = 0.0030120 k( 243) = ( 0.5586079 0.4413921 0.0000000), wk = 0.0030120 k( 244) = ( 0.5527471 0.4472529 0.0000000), wk = 0.0030120 k( 245) = ( 0.5468863 0.4531137 0.0000000), wk = 0.0030120 k( 246) = ( 0.5410255 0.4589745 0.0000000), wk = 0.0030120 k( 247) = ( 0.5351647 0.4648353 0.0000000), wk = 0.0030120 k( 248) = ( 0.5293040 0.4706960 0.0000000), wk = 0.0030120 k( 249) = ( 0.5234432 0.4765568 0.0000000), wk = 0.0030120 k( 250) = ( 0.5175824 0.4824176 0.0000000), wk = 0.0030120 k( 251) = ( 0.5117216 0.4882784 0.0000000), wk = 0.0030120 k( 252) = ( 0.5058608 0.4941392 0.0000000), wk = 0.0030120 k( 253) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 255) = ( 0.5138528 0.5138528 0.0177490), wk = 0.0030120 k( 256) = ( 0.5277056 0.5277056 0.0354980), wk = 0.0030120 k( 257) = ( 0.5415583 0.5415583 0.0532470), wk = 0.0030120 k( 258) = ( 0.5554111 0.5554111 0.0709959), wk = 0.0030120 k( 259) = ( 0.5692639 0.5692639 0.0887449), wk = 0.0030120 k( 260) = ( 0.5831167 0.5831167 0.1064939), wk = 0.0030120 k( 261) = ( 0.5969695 0.5969695 0.1242429), wk = 0.0030120 k( 262) = ( 0.6108222 0.6108222 0.1419919), wk = 0.0030120 k( 263) = ( 0.6246750 0.6246750 0.1597409), wk = 0.0030120 k( 264) = ( 0.6385278 0.6385278 0.1774899), wk = 0.0030120 k( 265) = ( 0.6523806 0.6523806 0.1952388), wk = 0.0030120 k( 266) = ( 0.6523806 0.6523806 0.1952388), wk = 0.0030120 k( 267) = ( 0.6489174 0.6489174 0.2021652), wk = 0.0030120 k( 268) = ( 0.6454542 0.6454542 0.2090916), wk = 0.0030120 k( 269) = ( 0.6419910 0.6419910 0.2160180), wk = 0.0030120 k( 270) = ( 0.6385278 0.6385278 0.2229444), wk = 0.0030120 k( 271) = ( 0.6350646 0.6350646 0.2298708), wk = 0.0030120 k( 272) = ( 0.6316014 0.6316014 0.2367972), wk = 0.0030120 k( 273) = ( 0.6281382 0.6281382 0.2437236), wk = 0.0030120 k( 274) = ( 0.6246750 0.6246750 0.2506500), wk = 0.0030120 k( 275) = ( 0.6212118 0.6212118 0.2575763), wk = 0.0030120 k( 276) = ( 0.6177486 0.6177486 0.2645027), wk = 0.0030120 k( 277) = ( 0.6142854 0.6142854 0.2714291), wk = 0.0030120 k( 278) = ( 0.6108222 0.6108222 0.2783555), wk = 0.0030120 k( 279) = ( 0.6073591 0.6073591 0.2852819), wk = 0.0030120 k( 280) = ( 0.6038959 0.6038959 0.2922083), wk = 0.0030120 k( 281) = ( 0.6004327 0.6004327 0.2991347), wk = 0.0030120 k( 282) = ( 0.5969695 0.5969695 0.3060611), wk = 0.0030120 k( 283) = ( 0.5935063 0.5935063 0.3129875), wk = 0.0030120 k( 284) = ( 0.5900431 0.5900431 0.3199139), wk = 0.0030120 k( 285) = ( 0.5865799 0.5865799 0.3268403), wk = 0.0030120 k( 286) = ( 0.5831167 0.5831167 0.3337666), wk = 0.0030120 k( 287) = ( 0.5796535 0.5796535 0.3406930), wk = 0.0030120 k( 288) = ( 0.5761903 0.5761903 0.3476194), wk = 0.0030120 k( 289) = ( 0.5727271 0.5727271 0.3545458), wk = 0.0030120 k( 290) = ( 0.5692639 0.5692639 0.3614722), wk = 0.0030120 k( 291) = ( 0.5658007 0.5658007 0.3683986), wk = 0.0030120 k( 292) = ( 0.5623375 0.5623375 0.3753250), wk = 0.0030120 k( 293) = ( 0.5588743 0.5588743 0.3822514), wk = 0.0030120 k( 294) = ( 0.5554111 0.5554111 0.3891778), wk = 0.0030120 k( 295) = ( 0.5519479 0.5519479 0.3961042), wk = 0.0030120 k( 296) = ( 0.5484847 0.5484847 0.4030305), wk = 0.0030120 k( 297) = ( 0.5450215 0.5450215 0.4099569), wk = 0.0030120 k( 298) = ( 0.5415583 0.5415583 0.4168833), wk = 0.0030120 k( 299) = ( 0.5380951 0.5380951 0.4238097), wk = 0.0030120 k( 300) = ( 0.5346319 0.5346319 0.4307361), wk = 0.0030120 k( 301) = ( 0.5311688 0.5311688 0.4376625), wk = 0.0030120 k( 302) = ( 0.5277056 0.5277056 0.4445889), wk = 0.0030120 k( 303) = ( 0.5242424 0.5242424 0.4515153), wk = 0.0030120 k( 304) = ( 0.5207792 0.5207792 0.4584417), wk = 0.0030120 k( 305) = ( 0.5173160 0.5173160 0.4653681), wk = 0.0030120 k( 306) = ( 0.5138528 0.5138528 0.4722944), wk = 0.0030120 k( 307) = ( 0.5103896 0.5103896 0.4792208), wk = 0.0030120 k( 308) = ( 0.5069264 0.5069264 0.4861472), wk = 0.0030120 k( 309) = ( 0.5034632 0.5034632 0.4930736), wk = 0.0030120 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 311) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 312) = ( 0.5145124 0.0165533 0.0165533), wk = 0.0030120 k( 313) = ( 0.5290249 0.0331066 0.0331066), wk = 0.0030120 k( 314) = ( 0.5435373 0.0496599 0.0496599), wk = 0.0030120 k( 315) = ( 0.5580498 0.0662132 0.0662132), wk = 0.0030120 k( 316) = ( 0.5725622 0.0827665 0.0827665), wk = 0.0030120 k( 317) = ( 0.5870746 0.0993198 0.0993198), wk = 0.0030120 k( 318) = ( 0.6015871 0.1158731 0.1158731), wk = 0.0030120 k( 319) = ( 0.6160995 0.1324264 0.1324264), wk = 0.0030120 k( 320) = ( 0.6306119 0.1489797 0.1489798), wk = 0.0030120 k( 321) = ( 0.6451244 0.1655331 0.1655331), wk = 0.0030120 k( 322) = ( 0.6596368 0.1820864 0.1820864), wk = 0.0030120 k( 323) = ( 0.6741492 0.1986397 0.1986397), wk = 0.0030120 k( 324) = ( 0.6886617 0.2151930 0.2151930), wk = 0.0030120 k( 325) = ( 0.7031741 0.2317463 0.2317463), wk = 0.0030120 k( 326) = ( 0.7176866 0.2482996 0.2482996), wk = 0.0030120 k( 327) = ( 0.7321990 0.2648529 0.2648529), wk = 0.0030120 k( 328) = ( 0.7467114 0.2814062 0.2814062), wk = 0.0030120 k( 329) = ( 0.7612239 0.2979595 0.2979595), wk = 0.0030120 k( 330) = ( 0.7757363 0.3145128 0.3145128), wk = 0.0030120 k( 331) = ( 0.7902487 0.3310661 0.3310661), wk = 0.0030120 k( 332) = ( 0.8047612 0.3476194 0.3476194), wk = 0.0030120 Dense grid: 34739 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19159 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 154, 26) NL pseudopotentials 0.12 Mb ( 77, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 965) G-vector shells 0.01 Mb ( 781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 154, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaSi2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.8 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.1 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.8 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.4 secs Computing kpt #: 13 total cpu time spent up to now is 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.1 secs Computing kpt #: 15 total cpu time spent up to now is 9.5 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.3 secs Computing kpt #: 18 total cpu time spent up to now is 10.6 secs Computing kpt #: 19 total cpu time spent up to now is 11.0 secs Computing kpt #: 20 total cpu time spent up to now is 11.3 secs Computing kpt #: 21 total cpu time spent up to now is 11.7 secs Computing kpt #: 22 total cpu time spent up to now is 12.0 secs Computing kpt #: 23 total cpu time spent up to now is 12.3 secs Computing kpt #: 24 total cpu time spent up to now is 12.6 secs Computing kpt #: 25 total cpu time spent up to now is 12.9 secs Computing kpt #: 26 total cpu time spent up to now is 13.1 secs Computing kpt #: 27 total cpu time spent up to now is 13.4 secs Computing kpt #: 28 total cpu time spent up to now is 13.8 secs Computing kpt #: 29 total cpu time spent up to now is 14.1 secs Computing kpt #: 30 total cpu time spent up to now is 14.4 secs Computing kpt #: 31 total cpu time spent up to now is 14.6 secs Computing kpt #: 32 total cpu time spent up to now is 15.0 secs Computing kpt #: 33 total cpu time spent up to now is 15.2 secs Computing kpt #: 34 total cpu time spent up to now is 15.5 secs Computing kpt #: 35 total cpu time spent up to now is 15.8 secs Computing kpt #: 36 total cpu time spent up to now is 16.1 secs Computing kpt #: 37 total cpu time spent up to now is 16.4 secs Computing kpt #: 38 total cpu time spent up to now is 16.7 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.3 secs Computing kpt #: 41 total cpu time spent up to now is 17.6 secs Computing kpt #: 42 total cpu time spent up to now is 17.9 secs Computing kpt #: 43 total cpu time spent up to now is 18.2 secs Computing kpt #: 44 total cpu time spent up to now is 18.5 secs Computing kpt #: 45 total cpu time spent up to now is 18.8 secs Computing kpt #: 46 total cpu time spent up to now is 19.1 secs Computing kpt #: 47 total cpu time spent up to now is 19.4 secs Computing kpt #: 48 total cpu time spent up to now is 19.7 secs Computing kpt #: 49 total cpu time spent up to now is 20.0 secs Computing kpt #: 50 total cpu time spent up to now is 20.2 secs Computing kpt #: 51 total cpu time spent up to now is 20.5 secs Computing kpt #: 52 total cpu time spent up to now is 20.8 secs Computing kpt #: 53 total cpu time spent up to now is 21.2 secs Computing kpt #: 54 total cpu time spent up to now is 21.6 secs Computing kpt #: 55 total cpu time spent up to now is 21.9 secs Computing kpt #: 56 total cpu time spent up to now is 22.2 secs Computing kpt #: 57 total cpu time spent up to now is 22.5 secs Computing kpt #: 58 total cpu time spent up to now is 22.9 secs Computing kpt #: 59 total cpu time spent up to now is 23.2 secs Computing kpt #: 60 total cpu time spent up to now is 23.5 secs Computing kpt #: 61 total cpu time spent up to now is 23.7 secs Computing kpt #: 62 total cpu time spent up to now is 24.0 secs Computing kpt #: 63 total cpu time spent up to now is 24.3 secs Computing kpt #: 64 total cpu time spent up to now is 24.7 secs Computing kpt #: 65 total cpu time spent up to now is 25.1 secs Computing kpt #: 66 total cpu time spent up to now is 25.6 secs Computing kpt #: 67 total cpu time spent up to now is 25.9 secs Computing kpt #: 68 total cpu time spent up to now is 26.3 secs Computing kpt #: 69 total cpu time spent up to now is 26.6 secs Computing kpt #: 70 total cpu time spent up to now is 26.9 secs Computing kpt #: 71 total cpu time spent up to now is 27.2 secs Computing kpt #: 72 total cpu time spent up to now is 27.5 secs Computing kpt #: 73 total cpu time spent up to now is 27.8 secs Computing kpt #: 74 total cpu time spent up to now is 28.1 secs Computing kpt #: 75 total cpu time spent up to now is 28.5 secs Computing kpt #: 76 total cpu time spent up to now is 28.9 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 29.7 secs Computing kpt #: 78 total cpu time spent up to now is 30.1 secs Computing kpt #: 79 total cpu time spent up to now is 30.5 secs Computing kpt #: 80 total cpu time spent up to now is 31.0 secs Computing kpt #: 81 total cpu time spent up to now is 31.4 secs Computing kpt #: 82 total cpu time spent up to now is 31.7 secs Computing kpt #: 83 total cpu time spent up to now is 32.0 secs Computing kpt #: 84 total cpu time spent up to now is 32.3 secs Computing kpt #: 85 total cpu time spent up to now is 32.6 secs Computing kpt #: 86 total cpu time spent up to now is 33.0 secs Computing kpt #: 87 total cpu time spent up to now is 33.3 secs Computing kpt #: 88 total cpu time spent up to now is 33.6 secs Computing kpt #: 89 total cpu time spent up to now is 33.9 secs Computing kpt #: 90 total cpu time spent up to now is 34.1 secs Computing kpt #: 91 total cpu time spent up to now is 34.5 secs Computing kpt #: 92 total cpu time spent up to now is 34.8 secs Computing kpt #: 93 total cpu time spent up to now is 35.2 secs Computing kpt #: 94 total cpu time spent up to now is 35.5 secs Computing kpt #: 95 total cpu time spent up to now is 35.9 secs Computing kpt #: 96 total cpu time spent up to now is 36.3 secs Computing kpt #: 97 total cpu time spent up to now is 36.7 secs Computing kpt #: 98 total cpu time spent up to now is 37.0 secs Computing kpt #: 99 total cpu time spent up to now is 37.3 secs Computing kpt #: 100 total cpu time spent up to now is 37.6 secs Computing kpt #: 101 total cpu time spent up to now is 38.0 secs Computing kpt #: 102 total cpu time spent up to now is 38.3 secs Computing kpt #: 103 total cpu time spent up to now is 38.6 secs Computing kpt #: 104 total cpu time spent up to now is 38.9 secs Computing kpt #: 105 total cpu time spent up to now is 39.3 secs Computing kpt #: 106 total cpu time spent up to now is 39.6 secs Computing kpt #: 107 total cpu time spent up to now is 39.9 secs Computing kpt #: 108 total cpu time spent up to now is 40.3 secs Computing kpt #: 109 total cpu time spent up to now is 40.6 secs Computing kpt #: 110 total cpu time spent up to now is 40.9 secs Computing kpt #: 111 total cpu time spent up to now is 41.2 secs Computing kpt #: 112 total cpu time spent up to now is 41.5 secs Computing kpt #: 113 total cpu time spent up to now is 41.9 secs Computing kpt #: 114 total cpu time spent up to now is 42.2 secs Computing kpt #: 115 total cpu time spent up to now is 42.5 secs Computing kpt #: 116 total cpu time spent up to now is 42.8 secs Computing kpt #: 117 total cpu time spent up to now is 43.1 secs Computing kpt #: 118 total cpu time spent up to now is 43.4 secs Computing kpt #: 119 total cpu time spent up to now is 43.8 secs Computing kpt #: 120 total cpu time spent up to now is 44.1 secs Computing kpt #: 121 total cpu time spent up to now is 44.4 secs Computing kpt #: 122 total cpu time spent up to now is 44.7 secs Computing kpt #: 123 total cpu time spent up to now is 45.2 secs Computing kpt #: 124 total cpu time spent up to now is 45.6 secs Computing kpt #: 125 total cpu time spent up to now is 45.9 secs Computing kpt #: 126 total cpu time spent up to now is 46.3 secs Computing kpt #: 127 total cpu time spent up to now is 46.6 secs Computing kpt #: 128 total cpu time spent up to now is 46.9 secs Computing kpt #: 129 total cpu time spent up to now is 47.3 secs Computing kpt #: 130 total cpu time spent up to now is 47.6 secs Computing kpt #: 131 total cpu time spent up to now is 47.9 secs Computing kpt #: 132 total cpu time spent up to now is 48.1 secs Computing kpt #: 133 total cpu time spent up to now is 48.4 secs Computing kpt #: 134 total cpu time spent up to now is 48.7 secs Computing kpt #: 135 total cpu time spent up to now is 49.0 secs Computing kpt #: 136 total cpu time spent up to now is 49.2 secs Computing kpt #: 137 total cpu time spent up to now is 49.5 secs Computing kpt #: 138 total cpu time spent up to now is 49.8 secs Computing kpt #: 139 total cpu time spent up to now is 50.1 secs Computing kpt #: 140 total cpu time spent up to now is 50.3 secs Computing kpt #: 141 total cpu time spent up to now is 50.6 secs Computing kpt #: 142 total cpu time spent up to now is 50.9 secs Computing kpt #: 143 total cpu time spent up to now is 51.2 secs Computing kpt #: 144 total cpu time spent up to now is 51.5 secs Computing kpt #: 145 total cpu time spent up to now is 51.8 secs Computing kpt #: 146 total cpu time spent up to now is 52.0 secs Computing kpt #: 147 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.8 secs Computing kpt #: 148 total cpu time spent up to now is 53.2 secs Computing kpt #: 149 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.0 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.7 secs Computing kpt #: 151 total cpu time spent up to now is 55.1 secs Computing kpt #: 152 total cpu time spent up to now is 55.5 secs Computing kpt #: 153 total cpu time spent up to now is 55.9 secs Computing kpt #: 154 total cpu time spent up to now is 56.3 secs Computing kpt #: 155 total cpu time spent up to now is 56.7 secs Computing kpt #: 156 total cpu time spent up to now is 57.1 secs Computing kpt #: 157 total cpu time spent up to now is 57.5 secs Computing kpt #: 158 total cpu time spent up to now is 58.0 secs Computing kpt #: 159 total cpu time spent up to now is 58.7 secs Computing kpt #: 160 total cpu time spent up to now is 59.1 secs Computing kpt #: 161 total cpu time spent up to now is 59.6 secs Computing kpt #: 162 total cpu time spent up to now is 60.2 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.0 secs Computing kpt #: 164 total cpu time spent up to now is 61.6 secs Computing kpt #: 165 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.4 secs Computing kpt #: 166 total cpu time spent up to now is 62.9 secs Computing kpt #: 167 total cpu time spent up to now is 63.4 secs Computing kpt #: 168 total cpu time spent up to now is 63.9 secs Computing kpt #: 169 total cpu time spent up to now is 64.4 secs Computing kpt #: 170 total cpu time spent up to now is 65.0 secs Computing kpt #: 171 total cpu time spent up to now is 65.6 secs Computing kpt #: 172 total cpu time spent up to now is 66.1 secs Computing kpt #: 173 total cpu time spent up to now is 66.5 secs Computing kpt #: 174 total cpu time spent up to now is 67.1 secs Computing kpt #: 175 total cpu time spent up to now is 67.5 secs Computing kpt #: 176 total cpu time spent up to now is 67.9 secs Computing kpt #: 177 total cpu time spent up to now is 68.3 secs Computing kpt #: 178 total cpu time spent up to now is 68.6 secs Computing kpt #: 179 total cpu time spent up to now is 69.0 secs Computing kpt #: 180 total cpu time spent up to now is 69.3 secs Computing kpt #: 181 total cpu time spent up to now is 69.7 secs Computing kpt #: 182 total cpu time spent up to now is 70.1 secs Computing kpt #: 183 total cpu time spent up to now is 70.5 secs Computing kpt #: 184 total cpu time spent up to now is 70.8 secs Computing kpt #: 185 total cpu time spent up to now is 71.3 secs Computing kpt #: 186 total cpu time spent up to now is 71.7 secs Computing kpt #: 187 total cpu time spent up to now is 72.1 secs Computing kpt #: 188 total cpu time spent up to now is 72.5 secs Computing kpt #: 189 total cpu time spent up to now is 72.8 secs Computing kpt #: 190 total cpu time spent up to now is 73.1 secs Computing kpt #: 191 total cpu time spent up to now is 73.5 secs Computing kpt #: 192 total cpu time spent up to now is 73.8 secs Computing kpt #: 193 total cpu time spent up to now is 74.1 secs Computing kpt #: 194 total cpu time spent up to now is 74.4 secs Computing kpt #: 195 total cpu time spent up to now is 74.8 secs Computing kpt #: 196 total cpu time spent up to now is 75.1 secs Computing kpt #: 197 total cpu time spent up to now is 75.4 secs Computing kpt #: 198 total cpu time spent up to now is 75.8 secs Computing kpt #: 199 total cpu time spent up to now is 76.1 secs Computing kpt #: 200 total cpu time spent up to now is 76.4 secs Computing kpt #: 201 total cpu time spent up to now is 76.7 secs Computing kpt #: 202 total cpu time spent up to now is 77.1 secs Computing kpt #: 203 total cpu time spent up to now is 77.4 secs Computing kpt #: 204 total cpu time spent up to now is 77.8 secs Computing kpt #: 205 total cpu time spent up to now is 78.1 secs Computing kpt #: 206 total cpu time spent up to now is 78.5 secs Computing kpt #: 207 total cpu time spent up to now is 78.9 secs Computing kpt #: 208 total cpu time spent up to now is 79.3 secs Computing kpt #: 209 total cpu time spent up to now is 79.7 secs Computing kpt #: 210 total cpu time spent up to now is 80.2 secs Computing kpt #: 211 total cpu time spent up to now is 80.7 secs Computing kpt #: 212 total cpu time spent up to now is 81.2 secs Computing kpt #: 213 total cpu time spent up to now is 81.6 secs Computing kpt #: 214 total cpu time spent up to now is 82.0 secs Computing kpt #: 215 total cpu time spent up to now is 82.4 secs Computing kpt #: 216 total cpu time spent up to now is 82.8 secs Computing kpt #: 217 total cpu time spent up to now is 83.2 secs Computing kpt #: 218 total cpu time spent up to now is 83.6 secs Computing kpt #: 219 total cpu time spent up to now is 84.0 secs Computing kpt #: 220 total cpu time spent up to now is 84.3 secs Computing kpt #: 221 total cpu time spent up to now is 84.7 secs Computing kpt #: 222 total cpu time spent up to now is 85.0 secs Computing kpt #: 223 total cpu time spent up to now is 85.4 secs Computing kpt #: 224 total cpu time spent up to now is 85.7 secs Computing kpt #: 225 total cpu time spent up to now is 86.0 secs Computing kpt #: 226 total cpu time spent up to now is 86.3 secs Computing kpt #: 227 total cpu time spent up to now is 86.6 secs Computing kpt #: 228 total cpu time spent up to now is 87.0 secs Computing kpt #: 229 total cpu time spent up to now is 87.3 secs Computing kpt #: 230 total cpu time spent up to now is 87.6 secs Computing kpt #: 231 total cpu time spent up to now is 88.0 secs Computing kpt #: 232 total cpu time spent up to now is 88.3 secs Computing kpt #: 233 total cpu time spent up to now is 88.7 secs Computing kpt #: 234 total cpu time spent up to now is 89.1 secs Computing kpt #: 235 total cpu time spent up to now is 89.5 secs Computing kpt #: 236 total cpu time spent up to now is 90.0 secs Computing kpt #: 237 total cpu time spent up to now is 90.4 secs Computing kpt #: 238 total cpu time spent up to now is 91.0 secs Computing kpt #: 239 total cpu time spent up to now is 91.4 secs Computing kpt #: 240 total cpu time spent up to now is 91.7 secs Computing kpt #: 241 total cpu time spent up to now is 92.1 secs Computing kpt #: 242 total cpu time spent up to now is 92.4 secs Computing kpt #: 243 total cpu time spent up to now is 92.8 secs Computing kpt #: 244 total cpu time spent up to now is 93.1 secs Computing kpt #: 245 total cpu time spent up to now is 93.5 secs Computing kpt #: 246 total cpu time spent up to now is 93.8 secs Computing kpt #: 247 total cpu time spent up to now is 94.2 secs Computing kpt #: 248 total cpu time spent up to now is 94.5 secs Computing kpt #: 249 total cpu time spent up to now is 94.9 secs Computing kpt #: 250 total cpu time spent up to now is 95.2 secs Computing kpt #: 251 total cpu time spent up to now is 95.6 secs Computing kpt #: 252 total cpu time spent up to now is 95.9 secs Computing kpt #: 253 total cpu time spent up to now is 96.3 secs Computing kpt #: 254 total cpu time spent up to now is 96.6 secs Computing kpt #: 255 total cpu time spent up to now is 96.9 secs Computing kpt #: 256 total cpu time spent up to now is 97.2 secs Computing kpt #: 257 total cpu time spent up to now is 97.5 secs Computing kpt #: 258 total cpu time spent up to now is 97.8 secs Computing kpt #: 259 total cpu time spent up to now is 98.1 secs Computing kpt #: 260 total cpu time spent up to now is 98.4 secs Computing kpt #: 261 total cpu time spent up to now is 98.7 secs Computing kpt #: 262 total cpu time spent up to now is 99.0 secs Computing kpt #: 263 total cpu time spent up to now is 99.2 secs Computing kpt #: 264 total cpu time spent up to now is 99.5 secs Computing kpt #: 265 total cpu time spent up to now is 99.8 secs Computing kpt #: 266 total cpu time spent up to now is 100.1 secs Computing kpt #: 267 total cpu time spent up to now is 100.4 secs Computing kpt #: 268 total cpu time spent up to now is 100.7 secs Computing kpt #: 269 total cpu time spent up to now is 101.0 secs Computing kpt #: 270 total cpu time spent up to now is 101.2 secs Computing kpt #: 271 total cpu time spent up to now is 101.5 secs Computing kpt #: 272 total cpu time spent up to now is 101.7 secs Computing kpt #: 273 total cpu time spent up to now is 102.0 secs Computing kpt #: 274 total cpu time spent up to now is 102.3 secs Computing kpt #: 275 total cpu time spent up to now is 102.6 secs Computing kpt #: 276 total cpu time spent up to now is 102.9 secs Computing kpt #: 277 total cpu time spent up to now is 103.2 secs Computing kpt #: 278 total cpu time spent up to now is 103.5 secs Computing kpt #: 279 total cpu time spent up to now is 103.8 secs Computing kpt #: 280 total cpu time spent up to now is 104.2 secs Computing kpt #: 281 total cpu time spent up to now is 104.5 secs Computing kpt #: 282 total cpu time spent up to now is 104.9 secs Computing kpt #: 283 total cpu time spent up to now is 105.2 secs Computing kpt #: 284 total cpu time spent up to now is 105.6 secs Computing kpt #: 285 total cpu time spent up to now is 106.0 secs Computing kpt #: 286 total cpu time spent up to now is 106.4 secs Computing kpt #: 287 total cpu time spent up to now is 106.7 secs Computing kpt #: 288 total cpu time spent up to now is 107.2 secs Computing kpt #: 289 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 107.9 secs Computing kpt #: 290 total cpu time spent up to now is 108.4 secs Computing kpt #: 291 total cpu time spent up to now is 108.8 secs Computing kpt #: 292 total cpu time spent up to now is 109.3 secs Computing kpt #: 293 total cpu time spent up to now is 109.7 secs Computing kpt #: 294 total cpu time spent up to now is 110.1 secs Computing kpt #: 295 total cpu time spent up to now is 110.6 secs Computing kpt #: 296 total cpu time spent up to now is 111.0 secs Computing kpt #: 297 total cpu time spent up to now is 111.5 secs Computing kpt #: 298 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 112.4 secs Computing kpt #: 299 total cpu time spent up to now is 112.7 secs Computing kpt #: 300 total cpu time spent up to now is 113.0 secs Computing kpt #: 301 total cpu time spent up to now is 113.4 secs Computing kpt #: 302 total cpu time spent up to now is 113.7 secs Computing kpt #: 303 total cpu time spent up to now is 114.0 secs Computing kpt #: 304 total cpu time spent up to now is 114.3 secs Computing kpt #: 305 total cpu time spent up to now is 114.6 secs Computing kpt #: 306 total cpu time spent up to now is 114.9 secs Computing kpt #: 307 total cpu time spent up to now is 115.2 secs Computing kpt #: 308 total cpu time spent up to now is 115.5 secs Computing kpt #: 309 total cpu time spent up to now is 115.8 secs Computing kpt #: 310 total cpu time spent up to now is 116.0 secs Computing kpt #: 311 total cpu time spent up to now is 116.3 secs Computing kpt #: 312 total cpu time spent up to now is 116.6 secs Computing kpt #: 313 total cpu time spent up to now is 116.9 secs Computing kpt #: 314 total cpu time spent up to now is 117.3 secs Computing kpt #: 315 total cpu time spent up to now is 117.6 secs Computing kpt #: 316 total cpu time spent up to now is 117.9 secs Computing kpt #: 317 total cpu time spent up to now is 118.2 secs Computing kpt #: 318 total cpu time spent up to now is 118.5 secs Computing kpt #: 319 total cpu time spent up to now is 118.8 secs Computing kpt #: 320 total cpu time spent up to now is 119.1 secs Computing kpt #: 321 total cpu time spent up to now is 119.3 secs Computing kpt #: 322 total cpu time spent up to now is 119.6 secs Computing kpt #: 323 total cpu time spent up to now is 119.9 secs Computing kpt #: 324 total cpu time spent up to now is 120.2 secs Computing kpt #: 325 total cpu time spent up to now is 120.5 secs Computing kpt #: 326 total cpu time spent up to now is 120.8 secs Computing kpt #: 327 total cpu time spent up to now is 121.1 secs Computing kpt #: 328 total cpu time spent up to now is 121.4 secs Computing kpt #: 329 total cpu time spent up to now is 121.7 secs Computing kpt #: 330 total cpu time spent up to now is 122.0 secs Computing kpt #: 331 total cpu time spent up to now is 122.3 secs Computing kpt #: 332 total cpu time spent up to now is 122.5 secs ethr = 5.56E-08, avg # of iterations = 35.4 total cpu time spent up to now is 122.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2385 PWs) bands (ev): -33.7093 -33.7093 -14.9611 -14.9611 -14.5991 -14.5991 -14.5640 -14.5640 -3.8399 -3.8399 3.0393 3.0393 4.9554 4.9554 6.4615 6.4615 6.4892 6.4892 9.4531 9.4531 10.3053 10.3053 10.3157 10.3157 10.3834 10.3834 k = 0.0102-0.0127-0.0080 ( 2387 PWs) bands (ev): -33.7093 -33.7093 -14.9612 -14.9612 -14.5991 -14.5991 -14.5641 -14.5641 -3.8386 -3.8386 3.0392 3.0392 4.9572 4.9572 6.4543 6.4543 6.4831 6.4831 9.4623 9.4623 10.2892 10.2892 10.3056 10.3056 10.3924 10.3924 k = 0.0204-0.0255-0.0159 ( 2391 PWs) bands (ev): -33.7093 -33.7093 -14.9613 -14.9613 -14.5992 -14.5992 -14.5644 -14.5644 -3.8346 -3.8346 3.0390 3.0390 4.9628 4.9628 6.4278 6.4278 6.4705 6.4705 9.4894 9.4894 10.2574 10.2574 10.2855 10.2855 10.3990 10.3990 k = 0.0306-0.0382-0.0239 ( 2402 PWs) bands (ev): -33.7092 -33.7092 -14.9616 -14.9616 -14.5993 -14.5993 -14.5650 -14.5650 -3.8280 -3.8280 3.0386 3.0386 4.9720 4.9720 6.3789 6.3789 6.4559 6.4559 9.5319 9.5319 10.2262 10.2262 10.2575 10.2575 10.4036 10.4036 k = 0.0408-0.0510-0.0318 ( 2398 PWs) bands (ev): -33.7091 -33.7091 -14.9619 -14.9619 -14.5995 -14.5995 -14.5656 -14.5656 -3.8188 -3.8188 3.0380 3.0380 4.9848 4.9848 6.3110 6.3110 6.4381 6.4381 9.5860 9.5860 10.1987 10.1987 10.2239 10.2239 10.4077 10.4077 k = 0.0510-0.0637-0.0398 ( 2398 PWs) bands (ev): -33.7090 -33.7090 -14.9623 -14.9623 -14.5997 -14.5997 -14.5665 -14.5665 -3.8070 -3.8070 3.0372 3.0372 5.0011 5.0011 6.2274 6.2274 6.4166 6.4166 9.6462 9.6462 10.1737 10.1737 10.1884 10.1884 10.4131 10.4131 k = 0.0612-0.0764-0.0478 ( 2400 PWs) bands (ev): -33.7088 -33.7088 -14.9628 -14.9628 -14.6000 -14.6000 -14.5675 -14.5675 -3.7925 -3.7925 3.0361 3.0361 5.0209 5.0209 6.1309 6.1309 6.3911 6.3911 9.7047 9.7047 10.1411 10.1411 10.1633 10.1633 10.4240 10.4240 k = 0.0714-0.0892-0.0557 ( 2396 PWs) bands (ev): -33.7087 -33.7087 -14.9634 -14.9634 -14.6003 -14.6003 -14.5687 -14.5687 -3.7754 -3.7754 3.0347 3.0347 5.0440 5.0440 6.0241 6.0241 6.3620 6.3620 9.7514 9.7514 10.1029 10.1029 10.1491 10.1491 10.4461 10.4461 k = 0.0816-0.1019-0.0637 ( 2394 PWs) bands (ev): -33.7085 -33.7085 -14.9641 -14.9641 -14.6007 -14.6007 -14.5700 -14.5700 -3.7558 -3.7558 3.0329 3.0329 5.0702 5.0702 5.9092 5.9092 6.3295 6.3295 9.7755 9.7755 10.0672 10.0672 10.1404 10.1404 10.4864 10.4864 k = 0.0918-0.1147-0.0716 ( 2390 PWs) bands (ev): -33.7082 -33.7082 -14.9649 -14.9649 -14.6012 -14.6012 -14.5715 -14.5715 -3.7335 -3.7335 3.0305 3.0305 5.0993 5.0993 5.7882 5.7882 6.2939 6.2939 9.7706 9.7706 10.0353 10.0353 10.1361 10.1361 10.5493 10.5493 k = 0.1020-0.1274-0.0796 ( 2389 PWs) bands (ev): -33.7080 -33.7080 -14.9657 -14.9657 -14.6017 -14.6017 -14.5731 -14.5731 -3.7086 -3.7086 3.0274 3.0274 5.1311 5.1311 5.6631 5.6631 6.2556 6.2556 9.7396 9.7396 10.0043 10.0043 10.1361 10.1361 10.6342 10.6342 k = 0.1122-0.1401-0.0876 ( 2385 PWs) bands (ev): -33.7077 -33.7077 -14.9667 -14.9667 -14.6023 -14.6023 -14.5747 -14.5747 -3.6812 -3.6812 3.0233 3.0233 5.1649 5.1649 5.5358 5.5358 6.2149 6.2149 9.6902 9.6902 9.9699 9.9699 10.1400 10.1400 10.7364 10.7364 k = 0.1224-0.1529-0.0955 ( 2385 PWs) bands (ev): -33.7074 -33.7074 -14.9677 -14.9677 -14.6031 -14.6031 -14.5764 -14.5764 -3.6513 -3.6513 3.0180 3.0180 5.1988 5.1988 5.4094 5.4094 6.1722 6.1722 9.6292 9.6292 9.9303 9.9303 10.1475 10.1475 10.8497 10.8497 k = 0.1327-0.1656-0.1035 ( 2385 PWs) bands (ev): -33.7071 -33.7071 -14.9688 -14.9688 -14.6040 -14.6040 -14.5782 -14.5782 -3.6188 -3.6188 3.0110 3.0110 5.2152 5.2152 5.3027 5.3027 6.1279 6.1279 9.5606 9.5606 9.8854 9.8854 10.1586 10.1586 10.9678 10.9678 k = 0.1429-0.1783-0.1114 ( 2385 PWs) bands (ev): -33.7068 -33.7068 -14.9701 -14.9701 -14.6050 -14.6050 -14.5799 -14.5799 -3.5838 -3.5838 3.0018 3.0018 5.1295 5.1295 5.3014 5.3014 6.0822 6.0822 9.4866 9.4866 9.8359 9.8359 10.1729 10.1729 11.0821 11.0821 k = 0.1531-0.1911-0.1194 ( 2385 PWs) bands (ev): -33.7064 -33.7064 -14.9714 -14.9714 -14.6062 -14.6062 -14.5816 -14.5816 -3.5463 -3.5463 2.9898 2.9898 5.0081 5.0081 5.3401 5.3401 6.0354 6.0354 9.4086 9.4086 9.7825 9.7825 10.1903 10.1903 11.1649 11.1649 k = 0.1633-0.2038-0.1274 ( 2385 PWs) bands (ev): -33.7061 -33.7061 -14.9727 -14.9727 -14.6076 -14.6076 -14.5832 -14.5832 -3.5063 -3.5063 2.9742 2.9742 4.8867 4.8867 5.3842 5.3842 5.9880 5.9880 9.3274 9.3274 9.7259 9.7259 10.2106 10.2106 11.1435 11.1435 k = 0.1735-0.2166-0.1353 ( 2381 PWs) bands (ev): -33.7057 -33.7057 -14.9742 -14.9742 -14.6091 -14.6091 -14.5847 -14.5847 -3.4639 -3.4639 2.9541 2.9541 4.7696 4.7696 5.4307 5.4307 5.9400 5.9400 9.2436 9.2436 9.6669 9.6669 10.2337 10.2337 11.0665 11.0665 k = 0.1837-0.2293-0.1433 ( 2382 PWs) bands (ev): -33.7053 -33.7053 -14.9757 -14.9757 -14.6109 -14.6109 -14.5861 -14.5861 -3.4191 -3.4191 2.9284 2.9284 4.6588 4.6588 5.4786 5.4786 5.8919 5.8919 9.1573 9.1573 9.6057 9.6057 10.2593 10.2593 10.9812 10.9812 k = 0.1939-0.2420-0.1512 ( 2380 PWs) bands (ev): -33.7049 -33.7049 -14.9773 -14.9773 -14.6129 -14.6129 -14.5873 -14.5873 -3.3719 -3.3719 2.8959 2.8959 4.5560 4.5560 5.5276 5.5276 5.8437 5.8437 9.0690 9.0690 9.5430 9.5430 10.2874 10.2874 10.8961 10.8961 k = 0.2041-0.2548-0.1592 ( 2386 PWs) bands (ev): -33.7045 -33.7045 -14.9790 -14.9790 -14.6150 -14.6150 -14.5885 -14.5885 -3.3224 -3.3224 2.8553 2.8553 4.4630 4.4630 5.5771 5.5771 5.7958 5.7958 8.9788 8.9788 9.4790 9.4790 10.3176 10.3176 10.8140 10.8140 k = 0.2143-0.2675-0.1672 ( 2386 PWs) bands (ev): -33.7041 -33.7041 -14.9807 -14.9807 -14.6173 -14.6173 -14.5894 -14.5894 -3.2705 -3.2705 2.8057 2.8057 4.3810 4.3810 5.6267 5.6267 5.7484 5.7484 8.8870 8.8870 9.4141 9.4141 10.3500 10.3500 10.7366 10.7366 k = 0.2245-0.2803-0.1751 ( 2381 PWs) bands (ev): -33.7036 -33.7036 -14.9824 -14.9824 -14.6197 -14.6197 -14.5903 -14.5903 -3.2164 -3.2164 2.7463 2.7463 4.3112 4.3112 5.6746 5.6746 5.7032 5.7032 8.7938 8.7938 9.3488 9.3488 10.3844 10.3844 10.6647 10.6647 k = 0.2347-0.2930-0.1831 ( 2383 PWs) bands (ev): -33.7032 -33.7032 -14.9843 -14.9843 -14.6223 -14.6223 -14.5911 -14.5911 -3.1600 -3.1600 2.6767 2.6767 4.2542 4.2542 5.6538 5.6538 5.7267 5.7267 8.6994 8.6994 9.2832 9.2832 10.4206 10.4206 10.5991 10.5991 k = 0.2449-0.3057-0.1910 ( 2386 PWs) bands (ev): -33.7028 -33.7028 -14.9862 -14.9862 -14.6249 -14.6249 -14.5917 -14.5917 -3.1014 -3.1014 2.5971 2.5971 4.2099 4.2099 5.6089 5.6089 5.7743 5.7743 8.6042 8.6042 9.2176 9.2176 10.4584 10.4584 10.5406 10.5406 k = 0.2551-0.3185-0.1990 ( 2386 PWs) bands (ev): -33.7023 -33.7023 -14.9880 -14.9880 -14.6276 -14.6276 -14.5923 -14.5923 -3.0408 -3.0408 2.5081 2.5081 4.1779 4.1779 5.5646 5.5646 5.8207 5.8207 8.5085 8.5085 9.1525 9.1525 10.4861 10.4861 10.5010 10.5010 k = 0.2653-0.3312-0.2070 ( 2387 PWs) bands (ev): -33.7019 -33.7019 -14.9900 -14.9900 -14.6303 -14.6303 -14.5928 -14.5928 -2.9780 -2.9780 2.4109 2.4109 4.1574 4.1574 5.5214 5.5214 5.8652 5.8652 8.4128 8.4128 9.0879 9.0879 10.4445 10.4445 10.5397 10.5397 k = 0.2755-0.3440-0.2149 ( 2386 PWs) bands (ev): -33.7015 -33.7015 -14.9919 -14.9919 -14.6330 -14.6330 -14.5932 -14.5932 -2.9132 -2.9132 2.3066 2.3066 4.1473 4.1473 5.4795 5.4795 5.9072 5.9072 8.3176 8.3176 9.0244 9.0244 10.4085 10.4085 10.5819 10.5819 k = 0.2857-0.3567-0.2229 ( 2387 PWs) bands (ev): -33.7011 -33.7011 -14.9939 -14.9939 -14.6357 -14.6357 -14.5936 -14.5936 -2.8465 -2.8465 2.1965 2.1965 4.1464 4.1464 5.4388 5.4388 5.9461 5.9461 8.2235 8.2235 8.9619 8.9619 10.3802 10.3802 10.6254 10.6254 k = 0.2959-0.3694-0.2309 ( 2390 PWs) bands (ev): -33.7006 -33.7006 -14.9958 -14.9958 -14.6384 -14.6384 -14.5939 -14.5939 -2.7780 -2.7780 2.0820 2.0820 4.1537 4.1537 5.3995 5.3995 5.9813 5.9813 8.1311 8.1311 8.9009 8.9009 10.3595 10.3596 10.6700 10.6700 k = 0.3061-0.3822-0.2388 ( 2385 PWs) bands (ev): -33.7002 -33.7002 -14.9977 -14.9977 -14.6410 -14.6410 -14.5942 -14.5942 -2.7077 -2.7077 1.9641 1.9641 4.1681 4.1681 5.3618 5.3618 6.0121 6.0121 8.0412 8.0412 8.8415 8.8415 10.3466 10.3466 10.7156 10.7156 k = 0.3163-0.3949-0.2468 ( 2391 PWs) bands (ev): -33.6998 -33.6998 -14.9997 -14.9997 -14.6436 -14.6436 -14.5945 -14.5945 -2.6358 -2.6358 1.8439 1.8439 4.1888 4.1888 5.3256 5.3256 6.0379 6.0379 7.9545 7.9545 8.7839 8.7839 10.3411 10.3411 10.7619 10.7619 k = 0.3265-0.4076-0.2547 ( 2389 PWs) bands (ev): -33.6994 -33.6994 -15.0016 -15.0016 -14.6460 -14.6460 -14.5947 -14.5947 -2.5624 -2.5624 1.7223 1.7223 4.2150 4.2150 5.2911 5.2911 6.0578 6.0578 7.8718 7.8718 8.7282 8.7282 10.3429 10.3429 10.8089 10.8090 k = 0.3367-0.4204-0.2627 ( 2394 PWs) bands (ev): -33.6991 -33.6991 -15.0034 -15.0034 -14.6484 -14.6484 -14.5949 -14.5949 -2.4877 -2.4877 1.6000 1.6000 4.2461 4.2461 5.2583 5.2583 6.0713 6.0713 7.7940 7.7940 8.6747 8.6747 10.3517 10.3517 10.8564 10.8565 k = 0.3469-0.4331-0.2707 ( 2401 PWs) bands (ev): -33.6987 -33.6987 -15.0053 -15.0053 -14.6508 -14.6508 -14.5951 -14.5951 -2.4118 -2.4118 1.4779 1.4779 4.2814 4.2814 5.2272 5.2272 6.0776 6.0776 7.7220 7.7220 8.6235 8.6235 10.3671 10.3671 10.9043 10.9043 k = 0.3571-0.4459-0.2786 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0070 -15.0070 -14.6529 -14.6529 -14.5953 -14.5953 -2.3350 -2.3350 1.3565 1.3565 4.3206 4.3206 5.1980 5.1980 6.0762 6.0762 7.6563 7.6563 8.5747 8.5747 10.3888 10.3888 10.9524 10.9524 k = 0.3673-0.4586-0.2866 ( 2401 PWs) bands (ev): -33.6980 -33.6980 -15.0087 -15.0087 -14.6550 -14.6550 -14.5954 -14.5954 -2.2575 -2.2575 1.2364 1.2364 4.3632 4.3632 5.1706 5.1706 6.0669 6.0669 7.5976 7.5976 8.5285 8.5285 10.4163 10.4163 11.0004 11.0004 k = 0.3776-0.4713-0.2945 ( 2398 PWs) bands (ev): -33.6977 -33.6977 -15.0103 -15.0103 -14.6569 -14.6569 -14.5955 -14.5955 -2.1797 -2.1797 1.1184 1.1184 4.4088 4.4088 5.1451 5.1451 6.0494 6.0494 7.5462 7.5462 8.4849 8.4849 10.4490 10.4490 11.0482 11.0482 k = 0.3878-0.4841-0.3025 ( 2400 PWs) bands (ev): -33.6974 -33.6974 -15.0118 -15.0118 -14.6587 -14.6587 -14.5956 -14.5956 -2.1019 -2.1019 1.0030 1.0030 4.4569 4.4569 5.1215 5.1215 6.0240 6.0240 7.5021 7.5021 8.4441 8.4441 10.4861 10.4861 11.0955 11.0955 k = 0.3980-0.4968-0.3105 ( 2403 PWs) bands (ev): -33.6972 -33.6972 -15.0132 -15.0132 -14.6604 -14.6604 -14.5957 -14.5957 -2.0247 -2.0247 0.8909 0.8909 4.5073 4.5073 5.0998 5.0998 5.9913 5.9913 7.4653 7.4653 8.4063 8.4063 10.5270 10.5270 11.1420 11.1420 k = 0.4082-0.5096-0.3184 ( 2406 PWs) bands (ev): -33.6969 -33.6969 -15.0145 -15.0145 -14.6619 -14.6619 -14.5958 -14.5958 -1.9487 -1.9487 0.7829 0.7829 4.5592 4.5592 5.0802 5.0802 5.9521 5.9521 7.4351 7.4351 8.3716 8.3716 10.5706 10.5706 11.1874 11.1874 k = 0.4184-0.5223-0.3264 ( 2408 PWs) bands (ev): -33.6967 -33.6967 -15.0157 -15.0157 -14.6633 -14.6633 -14.5958 -14.5958 -1.8746 -1.8746 0.6799 0.6799 4.6124 4.6124 5.0625 5.0625 5.9076 5.9076 7.4110 7.4110 8.3400 8.3400 10.6158 10.6158 11.2312 11.2312 k = 0.4286-0.5350-0.3343 ( 2410 PWs) bands (ev): -33.6965 -33.6965 -15.0168 -15.0168 -14.6645 -14.6645 -14.5959 -14.5959 -1.8034 -1.8034 0.5829 0.5829 4.6660 4.6660 5.0469 5.0469 5.8592 5.8592 7.3922 7.3922 8.3117 8.3117 10.6615 10.6615 11.2730 11.2730 k = 0.4388-0.5478-0.3423 ( 2409 PWs) bands (ev): -33.6963 -33.6963 -15.0177 -15.0177 -14.6656 -14.6656 -14.5959 -14.5959 -1.7363 -1.7363 0.4933 0.4933 4.7192 4.7192 5.0333 5.0333 5.8086 5.8086 7.3778 7.3778 8.2869 8.2869 10.7063 10.7063 11.3121 11.3121 k = 0.4490-0.5605-0.3503 ( 2409 PWs) bands (ev): -33.6962 -33.6962 -15.0186 -15.0186 -14.6665 -14.6665 -14.5960 -14.5960 -1.6747 -1.6747 0.4126 0.4126 4.7708 4.7708 5.0218 5.0218 5.7579 5.7579 7.3671 7.3671 8.2657 8.2657 10.7485 10.7485 11.3478 11.3478 k = 0.4592-0.5733-0.3582 ( 2404 PWs) bands (ev): -33.6960 -33.6960 -15.0192 -15.0192 -14.6672 -14.6672 -14.5960 -14.5960 -1.6202 -1.6202 0.3424 0.3424 4.8192 4.8192 5.0124 5.0124 5.7092 5.7092 7.3593 7.3593 8.2481 8.2481 10.7865 10.7865 11.3792 11.3792 k = 0.4694-0.5860-0.3662 ( 2408 PWs) bands (ev): -33.6959 -33.6959 -15.0197 -15.0197 -14.6678 -14.6678 -14.5960 -14.5960 -1.5749 -1.5749 0.2848 0.2848 4.8621 4.8621 5.0050 5.0050 5.6655 5.6655 7.3539 7.3539 8.2343 8.2343 10.8185 10.8185 11.4053 11.4053 k = 0.4796-0.5987-0.3741 ( 2412 PWs) bands (ev): -33.6959 -33.6959 -15.0201 -15.0201 -14.6682 -14.6682 -14.5960 -14.5960 -1.5407 -1.5407 0.2418 0.2418 4.8967 4.8967 4.9997 4.9997 5.6300 5.6300 7.3503 7.3503 8.2244 8.2244 10.8429 10.8429 11.4250 11.4250 k = 0.4898-0.6115-0.3821 ( 2414 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6685 -14.6685 -14.5960 -14.5960 -1.5192 -1.5192 0.2151 0.2151 4.9194 4.9194 4.9965 4.9965 5.6066 5.6066 7.3483 7.3483 8.2185 8.2185 10.8581 10.8581 11.4373 11.4373 k = 0.5000-0.6242-0.3901 ( 2408 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5960 -14.5960 -1.5120 -1.5120 0.2061 0.2061 4.9274 4.9274 4.9955 4.9955 5.5984 5.5984 7.3477 7.3477 8.2165 8.2165 10.8633 10.8633 11.4415 11.4415 k = 0.5000-0.6242-0.3901 ( 2408 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5960 -14.5960 -1.5120 -1.5120 0.2061 0.2061 4.9274 4.9274 4.9955 4.9955 5.5984 5.5984 7.3477 7.3477 8.2165 8.2165 10.8633 10.8633 11.4415 11.4415 k = 0.5000-0.6147-0.4052 ( 2410 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5961 -14.5961 -1.5106 -1.5106 0.2062 0.2062 4.9103 4.9103 5.0032 5.0032 5.5986 5.5986 7.3485 7.3485 8.2291 8.2291 10.8613 10.8613 11.3774 11.3774 k = 0.5000-0.6053-0.4203 ( 2412 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5963 -14.5963 -1.5065 -1.5065 0.2065 0.2065 4.8691 4.8691 5.0165 5.0165 5.5992 5.5992 7.3510 7.3510 8.2664 8.2664 10.8555 10.8555 11.3102 11.3102 k = 0.5000-0.5958-0.4355 ( 2412 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5965 -14.5965 -1.4997 -1.4997 0.2070 0.2070 4.8120 4.8120 5.0287 5.0287 5.6003 5.6003 7.3551 7.3551 8.3269 8.3269 10.8460 10.8460 11.2387 11.2387 k = 0.5000-0.5864-0.4506 ( 2414 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5970 -14.5970 -1.4902 -1.4902 0.2076 0.2076 4.7416 4.7416 5.0393 5.0393 5.6016 5.6016 7.3607 7.3607 8.4084 8.4084 10.8335 10.8335 11.1637 11.1637 k = 0.5000-0.5769-0.4658 ( 2414 PWs) bands (ev): -33.6957 -33.6957 -15.0204 -15.0204 -14.6686 -14.6686 -14.5975 -14.5975 -1.4780 -1.4780 0.2082 0.2082 4.6596 4.6596 5.0489 5.0489 5.6032 5.6032 7.3678 7.3678 8.5084 8.5084 10.8185 10.8185 11.0859 11.0859 k = 0.5000-0.5674-0.4809 ( 2406 PWs) bands (ev): -33.6957 -33.6957 -15.0204 -15.0204 -14.6686 -14.6686 -14.5980 -14.5980 -1.4630 -1.4630 0.2088 0.2088 4.5680 4.5680 5.0582 5.0582 5.6049 5.6049 7.3761 7.3761 8.6241 8.6241 10.8019 10.8019 11.0063 11.0063 k = 0.5000-0.5580-0.4961 ( 2408 PWs) bands (ev): -33.6956 -33.6956 -15.0204 -15.0204 -14.6686 -14.6686 -14.5987 -14.5987 -1.4453 -1.4453 0.2091 0.2091 4.4687 4.4687 5.0676 5.0676 5.6066 5.6066 7.3856 7.3856 8.7526 8.7526 10.7845 10.7845 10.9260 10.9260 k = 0.5000-0.5485-0.5112 ( 2402 PWs) bands (ev): -33.6955 -33.6955 -15.0204 -15.0204 -14.6686 -14.6686 -14.5995 -14.5995 -1.4250 -1.4250 0.2091 0.2091 4.3637 4.3637 5.0774 5.0774 5.6082 5.6082 7.3961 7.3961 8.8911 8.8911 10.7672 10.7672 10.8461 10.8461 k = 0.5000-0.5390-0.5264 ( 2406 PWs) bands (ev): -33.6955 -33.6955 -15.0204 -15.0204 -14.6686 -14.6686 -14.6004 -14.6004 -1.4019 -1.4019 0.2085 0.2085 4.2547 4.2547 5.0879 5.0879 5.6094 5.6094 7.4073 7.4073 9.0368 9.0368 10.7492 10.7492 10.7698 10.7698 k = 0.5000-0.5296-0.5415 ( 2406 PWs) bands (ev): -33.6954 -33.6954 -15.0204 -15.0204 -14.6687 -14.6687 -14.6013 -14.6013 -1.3761 -1.3761 0.2071 0.2071 4.1434 4.1434 5.0990 5.0990 5.6101 5.6101 7.4190 7.4190 9.1866 9.1866 10.6885 10.6885 10.7418 10.7418 k = 0.5000-0.5201-0.5566 ( 2408 PWs) bands (ev): -33.6953 -33.6953 -15.0204 -15.0204 -14.6687 -14.6687 -14.6022 -14.6022 -1.3476 -1.3476 0.2046 0.2046 4.0313 4.0313 5.1111 5.1111 5.6100 5.6100 7.4311 7.4311 9.3371 9.3371 10.6158 10.6158 10.7344 10.7344 k = 0.5000-0.5106-0.5718 ( 2408 PWs) bands (ev): -33.6952 -33.6952 -15.0204 -15.0204 -14.6688 -14.6688 -14.6032 -14.6032 -1.3165 -1.3165 0.2007 0.2007 3.9196 3.9196 5.1240 5.1240 5.6087 5.6087 7.4433 7.4433 9.4841 9.4841 10.5468 10.5468 10.7357 10.7357 k = 0.5000-0.5012-0.5869 ( 2406 PWs) bands (ev): -33.6951 -33.6951 -15.0204 -15.0204 -14.6689 -14.6689 -14.6042 -14.6042 -1.2826 -1.2826 0.1952 0.1952 3.8095 3.8095 5.1379 5.1379 5.6060 5.6060 7.4555 7.4555 9.6227 9.6227 10.4829 10.4829 10.7489 10.7489 k = 0.5000-0.4917-0.6021 ( 2402 PWs) bands (ev): -33.6950 -33.6950 -15.0205 -15.0205 -14.6690 -14.6690 -14.6051 -14.6051 -1.2461 -1.2461 0.1876 0.1876 3.7021 3.7021 5.1528 5.1528 5.6015 5.6015 7.4674 7.4674 9.7466 9.7466 10.4250 10.4250 10.7787 10.7787 k = 0.5000-0.4823-0.6172 ( 2404 PWs) bands (ev): -33.6949 -33.6949 -15.0205 -15.0205 -14.6691 -14.6691 -14.6061 -14.6061 -1.2069 -1.2069 0.1776 0.1776 3.5982 3.5982 5.1686 5.1686 5.5948 5.5948 7.4790 7.4790 9.8499 9.8499 10.3739 10.3739 10.8290 10.8290 k = 0.5000-0.4728-0.6324 ( 2402 PWs) bands (ev): -33.6949 -33.6949 -15.0206 -15.0206 -14.6693 -14.6693 -14.6071 -14.6071 -1.1651 -1.1651 0.1648 0.1648 3.4989 3.4989 5.1856 5.1856 5.5856 5.5856 7.4903 7.4903 9.9283 9.9283 10.3302 10.3302 10.9019 10.9019 k = 0.5000-0.4633-0.6475 ( 2394 PWs) bands (ev): -33.6948 -33.6948 -15.0206 -15.0206 -14.6694 -14.6694 -14.6080 -14.6080 -1.1206 -1.1206 0.1487 0.1487 3.4049 3.4049 5.2035 5.2035 5.5735 5.5735 7.5013 7.5013 9.9817 9.9817 10.2944 10.2944 10.9942 10.9942 k = 0.5000-0.4539-0.6627 ( 2402 PWs) bands (ev): -33.6947 -33.6947 -15.0207 -15.0207 -14.6696 -14.6696 -14.6089 -14.6089 -1.0735 -1.0735 0.1289 0.1289 3.3170 3.3170 5.2226 5.2226 5.5578 5.5578 7.5122 7.5122 10.0137 10.0137 10.2669 10.2669 11.0989 11.0989 k = 0.5000-0.4444-0.6778 ( 2400 PWs) bands (ev): -33.6946 -33.6946 -15.0208 -15.0208 -14.6698 -14.6698 -14.6097 -14.6097 -1.0238 -1.0238 0.1051 0.1051 3.2359 3.2359 5.2427 5.2427 5.5385 5.5385 7.5231 7.5231 10.0294 10.0294 10.2480 10.2480 11.2066 11.2066 k = 0.5000-0.4349-0.6929 ( 2398 PWs) bands (ev): -33.6945 -33.6945 -15.0209 -15.0209 -14.6700 -14.6700 -14.6104 -14.6104 -0.9714 -0.9714 0.0768 0.0768 3.1623 3.1623 5.2639 5.2639 5.5149 5.5149 7.5345 7.5345 10.0337 10.0337 10.2377 10.2377 11.3089 11.3089 k = 0.5000-0.4255-0.7081 ( 2396 PWs) bands (ev): -33.6944 -33.6944 -15.0210 -15.0210 -14.6702 -14.6702 -14.6111 -14.6111 -0.9164 -0.9164 0.0437 0.0437 3.0965 3.0965 5.2862 5.2862 5.4868 5.4868 7.5466 7.5466 10.0301 10.0301 10.2357 10.2357 11.4002 11.4002 k = 0.5000-0.4160-0.7232 ( 2400 PWs) bands (ev): -33.6943 -33.6943 -15.0211 -15.0211 -14.6705 -14.6705 -14.6117 -14.6117 -0.8589 -0.8589 0.0056 0.0056 3.0391 3.0391 5.3096 5.3096 5.4540 5.4540 7.5599 7.5599 10.0213 10.0213 10.2418 10.2418 11.4785 11.4785 k = 0.5000-0.4066-0.7384 ( 2396 PWs) bands (ev): -33.6943 -33.6943 -15.0212 -15.0212 -14.6707 -14.6707 -14.6122 -14.6122 -0.7987 -0.7987 -0.0376 -0.0376 2.9903 2.9903 5.3341 5.3341 5.4162 5.4162 7.5749 7.5749 10.0091 10.0091 10.2554 10.2554 11.5444 11.5444 k = 0.5000-0.3971-0.7535 ( 2396 PWs) bands (ev): -33.6942 -33.6942 -15.0213 -15.0213 -14.6708 -14.6708 -14.6126 -14.6126 -0.7360 -0.7360 -0.0861 -0.0861 2.9503 2.9503 5.3585 5.3585 5.3746 5.3746 7.5920 7.5920 9.9948 9.9948 10.2758 10.2758 11.6001 11.6001 k = 0.5000-0.3876-0.7687 ( 2402 PWs) bands (ev): -33.6942 -33.6942 -15.0214 -15.0214 -14.6710 -14.6710 -14.6130 -14.6130 -0.6708 -0.6708 -0.1397 -0.1397 2.9192 2.9192 5.3247 5.3247 5.3873 5.3873 7.6116 7.6116 9.9791 9.9791 10.3021 10.3021 11.6481 11.6482 k = 0.5000-0.3782-0.7838 ( 2404 PWs) bands (ev): -33.6942 -33.6942 -15.0215 -15.0215 -14.6712 -14.6712 -14.6133 -14.6133 -0.6030 -0.6030 -0.1983 -0.1983 2.8970 2.8970 5.2719 5.2719 5.4151 5.4151 7.6339 7.6339 9.9628 9.9628 10.3330 10.3330 11.6783 11.6785 k = 0.5000-0.3687-0.7990 ( 2404 PWs) bands (ev): -33.6941 -33.6941 -15.0215 -15.0215 -14.6713 -14.6713 -14.6135 -14.6135 -0.5328 -0.5328 -0.2617 -0.2617 2.8833 2.8833 5.2142 5.2142 5.4443 5.4443 7.6593 7.6593 9.9462 9.9462 10.3673 10.3673 11.6502 11.6502 k = 0.5000-0.3592-0.8141 ( 2404 PWs) bands (ev): -33.6941 -33.6941 -15.0216 -15.0216 -14.6713 -14.6713 -14.6137 -14.6137 -0.4600 -0.4600 -0.3295 -0.3295 2.8781 2.8781 5.1519 5.1519 5.4746 5.4746 7.6878 7.6878 9.9296 9.9296 10.4032 10.4032 11.6218 11.6218 k = 0.5000-0.3498-0.8292 ( 2406 PWs) bands (ev): -33.6941 -33.6941 -15.0216 -15.0216 -14.6713 -14.6713 -14.6137 -14.6137 -0.4019 -0.4019 -0.3843 -0.3843 2.8809 2.8809 5.0854 5.0854 5.5061 5.5061 7.7197 7.7197 9.9133 9.9133 10.4387 10.4387 11.5960 11.5960 k = 0.5000-0.3403-0.8444 ( 2402 PWs) bands (ev): -33.6941 -33.6941 -15.0216 -15.0216 -14.6712 -14.6712 -14.6137 -14.6137 -0.4769 -0.4769 -0.3070 -0.3070 2.8914 2.8914 5.0151 5.0151 5.5389 5.5389 7.7549 7.7549 9.8975 9.8975 10.4716 10.4716 11.5748 11.5748 k = 0.5000-0.3308-0.8595 ( 2400 PWs) bands (ev): -33.6942 -33.6942 -15.0215 -15.0215 -14.6710 -14.6710 -14.6136 -14.6136 -0.5555 -0.5555 -0.2270 -0.2270 2.9091 2.9091 4.9413 4.9413 5.5729 5.5729 7.7935 7.7935 9.8822 9.8822 10.4992 10.4992 11.5601 11.5601 k = 0.5000-0.3214-0.8747 ( 2402 PWs) bands (ev): -33.6942 -33.6942 -15.0214 -15.0214 -14.6708 -14.6708 -14.6135 -14.6135 -0.6368 -0.6368 -0.1445 -0.1445 2.9336 2.9336 4.8645 4.8645 5.6081 5.6081 7.8352 7.8352 9.8675 9.8675 10.5191 10.5191 11.5539 11.5539 k = 0.5000-0.3119-0.8898 ( 2400 PWs) bands (ev): -33.6943 -33.6943 -15.0212 -15.0212 -14.6704 -14.6704 -14.6133 -14.6133 -0.7204 -0.7204 -0.0597 -0.0597 2.9646 2.9646 4.7850 4.7850 5.6445 5.6445 7.8801 7.8801 9.8536 9.8536 10.5292 10.5292 11.5578 11.5578 k = 0.8048-0.2049-0.6704 ( 2400 PWs) bands (ev): -33.6943 -33.6943 -15.0212 -15.0212 -14.6704 -14.6704 -14.6133 -14.6133 -0.7204 -0.7204 -0.0597 -0.0597 2.9646 2.9646 4.7850 4.7850 5.6445 5.6445 7.8801 7.8801 9.8536 9.8536 10.5292 10.5292 11.5578 11.5578 k = 0.7988-0.1974-0.6551 ( 2390 PWs) bands (ev): -33.6944 -33.6944 -15.0209 -15.0209 -14.6699 -14.6699 -14.6131 -14.6131 -0.8067 -0.8067 0.0283 0.0283 3.0020 3.0020 4.7026 4.7026 5.6826 5.6826 7.9284 7.9284 9.8402 9.8402 10.5279 10.5279 11.5724 11.5724 k = 0.7928-0.1900-0.6398 ( 2398 PWs) bands (ev): -33.6945 -33.6945 -15.0207 -15.0207 -14.6695 -14.6695 -14.6128 -14.6128 -0.8944 -0.8944 0.1186 0.1186 3.0450 3.0450 4.6183 4.6183 5.7219 5.7219 7.9795 7.9795 9.8275 9.8275 10.5148 10.5148 11.5967 11.5967 k = 0.7868-0.1825-0.6245 ( 2400 PWs) bands (ev): -33.6946 -33.6946 -15.0203 -15.0203 -14.6688 -14.6688 -14.6125 -14.6125 -0.9832 -0.9832 0.2111 0.2111 3.0934 3.0934 4.5327 4.5327 5.7625 5.7625 8.0333 8.0333 9.8154 9.8154 10.4906 10.4906 11.6287 11.6287 k = 0.7809-0.1751-0.6092 ( 2396 PWs) bands (ev): -33.6947 -33.6947 -15.0199 -15.0199 -14.6681 -14.6681 -14.6122 -14.6122 -1.0727 -1.0727 0.3059 0.3059 3.1467 3.1467 4.4461 4.4461 5.8045 5.8045 8.0894 8.0894 9.8041 9.8041 10.4567 10.4567 11.6649 11.6649 k = 0.7749-0.1676-0.5939 ( 2394 PWs) bands (ev): -33.6949 -33.6949 -15.0193 -15.0193 -14.6672 -14.6672 -14.6118 -14.6118 -1.1626 -1.1626 0.4027 0.4027 3.2047 3.2047 4.3589 4.3589 5.8477 5.8477 8.1478 8.1478 9.7933 9.7933 10.4147 10.4147 11.7013 11.7013 k = 0.7689-0.1601-0.5786 ( 2394 PWs) bands (ev): -33.6951 -33.6951 -15.0187 -15.0187 -14.6663 -14.6663 -14.6114 -14.6114 -1.2525 -1.2525 0.5016 0.5016 3.2670 3.2670 4.2715 4.2715 5.8923 5.8923 8.2080 8.2080 9.7830 9.7830 10.3663 10.3663 11.7336 11.7336 k = 0.7629-0.1527-0.5633 ( 2400 PWs) bands (ev): -33.6953 -33.6953 -15.0180 -15.0180 -14.6652 -14.6652 -14.6109 -14.6109 -1.3423 -1.3423 0.6024 0.6024 3.3334 3.3334 4.1843 4.1843 5.9382 5.9382 8.2698 8.2698 9.7732 9.7732 10.3129 10.3129 11.7574 11.7574 k = 0.7570-0.1452-0.5480 ( 2404 PWs) bands (ev): -33.6955 -33.6955 -15.0173 -15.0173 -14.6641 -14.6641 -14.6105 -14.6105 -1.4317 -1.4317 0.7050 0.7050 3.4035 3.4035 4.0976 4.0976 5.9854 5.9854 8.3330 8.3330 9.7637 9.7637 10.2559 10.2559 11.7693 11.7693 k = 0.7510-0.1378-0.5327 ( 2400 PWs) bands (ev): -33.6957 -33.6957 -15.0164 -15.0164 -14.6628 -14.6628 -14.6100 -14.6100 -1.5205 -1.5205 0.8093 0.8093 3.4772 3.4772 4.0118 4.0118 6.0340 6.0340 8.3972 8.3972 9.7544 9.7544 10.1963 10.1963 11.7671 11.7671 k = 0.7450-0.1303-0.5174 ( 2402 PWs) bands (ev): -33.6960 -33.6960 -15.0154 -15.0154 -14.6614 -14.6614 -14.6095 -14.6095 -1.6084 -1.6084 0.9150 0.9150 3.5542 3.5542 3.9272 3.9272 6.0839 6.0839 8.4620 8.4620 9.7452 9.7452 10.1349 10.1349 11.7504 11.7504 k = 0.7390-0.1228-0.5021 ( 2388 PWs) bands (ev): -33.6963 -33.6963 -15.0143 -15.0143 -14.6599 -14.6599 -14.6089 -14.6089 -1.6954 -1.6954 1.0220 1.0220 3.6343 3.6343 3.8444 3.8444 6.1351 6.1351 8.5272 8.5272 9.7361 9.7361 10.0727 10.0727 11.7203 11.7203 k = 0.7331-0.1154-0.4869 ( 2388 PWs) bands (ev): -33.6966 -33.6966 -15.0131 -15.0131 -14.6583 -14.6583 -14.6083 -14.6083 -1.7812 -1.7812 1.1299 1.1299 3.7171 3.7171 3.7640 3.7640 6.1877 6.1877 8.5921 8.5921 9.7268 9.7268 10.0102 10.0102 11.6789 11.6789 k = 0.7271-0.1079-0.4716 ( 2390 PWs) bands (ev): -33.6969 -33.6969 -15.0119 -15.0119 -14.6566 -14.6566 -14.6078 -14.6078 -1.8657 -1.8657 1.2383 1.2383 3.6855 3.6855 3.8033 3.8033 6.2416 6.2416 8.6563 8.6563 9.7171 9.7171 9.9481 9.9481 11.6283 11.6283 k = 0.7211-0.1005-0.4563 ( 2390 PWs) bands (ev): -33.6972 -33.6972 -15.0105 -15.0105 -14.6548 -14.6548 -14.6072 -14.6072 -1.9489 -1.9489 1.3468 1.3468 3.6109 3.6109 3.8915 3.8915 6.2969 6.2969 8.7192 8.7192 9.7071 9.7071 9.8872 9.8872 11.5706 11.5707 k = 0.7151-0.0930-0.4410 ( 2390 PWs) bands (ev): -33.6976 -33.6976 -15.0091 -15.0091 -14.6530 -14.6530 -14.6066 -14.6066 -2.0305 -2.0305 1.4547 1.4547 3.5403 3.5403 3.9821 3.9821 6.3535 6.3535 8.7799 8.7799 9.6966 9.6966 9.8281 9.8281 11.5077 11.5077 k = 0.7091-0.0855-0.4257 ( 2388 PWs) bands (ev): -33.6979 -33.6979 -15.0077 -15.0077 -14.6510 -14.6510 -14.6060 -14.6060 -2.1106 -2.1106 1.5611 1.5611 3.4748 3.4748 4.0749 4.0749 6.4114 6.4114 8.8374 8.8374 9.6854 9.6854 9.7717 9.7717 11.4411 11.4411 k = 0.7032-0.0781-0.4104 ( 2382 PWs) bands (ev): -33.6983 -33.6983 -15.0061 -15.0061 -14.6490 -14.6490 -14.6054 -14.6054 -2.1889 -2.1889 1.6648 1.6648 3.4157 3.4157 4.1697 4.1697 6.4706 6.4706 8.8904 8.8904 9.6735 9.6735 9.7193 9.7193 11.3719 11.3719 k = 0.6972-0.0706-0.3951 ( 2380 PWs) bands (ev): -33.6987 -33.6987 -15.0045 -15.0045 -14.6469 -14.6469 -14.6047 -14.6047 -2.2655 -2.2655 1.7642 1.7642 3.3647 3.3647 4.2663 4.2663 6.5311 6.5311 8.9373 8.9373 9.6606 9.6606 9.6726 9.6726 11.3014 11.3014 k = 0.6912-0.0632-0.3798 ( 2386 PWs) bands (ev): -33.6991 -33.6991 -15.0029 -15.0029 -14.6447 -14.6447 -14.6041 -14.6041 -2.3403 -2.3403 1.8573 1.8573 3.3238 3.3238 4.3646 4.3646 6.5929 6.5929 8.9757 8.9757 9.6320 9.6320 9.6478 9.6478 11.2304 11.2304 k = 0.6852-0.0557-0.3645 ( 2388 PWs) bands (ev): -33.6995 -33.6995 -15.0012 -15.0012 -14.6425 -14.6425 -14.6034 -14.6034 -2.4132 -2.4132 1.9414 1.9414 3.2958 3.2958 4.4644 4.4644 6.6560 6.6560 9.0033 9.0033 9.6017 9.6017 9.6334 9.6334 11.1597 11.1597 k = 0.6793-0.0482-0.3492 ( 2394 PWs) bands (ev): -33.6999 -33.6999 -14.9995 -14.9995 -14.6403 -14.6403 -14.6027 -14.6027 -2.4841 -2.4841 2.0134 2.0134 3.2838 3.2838 4.5655 4.5655 6.7203 6.7203 9.0178 9.0178 9.5824 9.5824 9.6182 9.6182 11.0903 11.0903 k = 0.6733-0.0408-0.3339 ( 2392 PWs) bands (ev): -33.7003 -33.7003 -14.9977 -14.9977 -14.6380 -14.6380 -14.6019 -14.6019 -2.5530 -2.5530 2.0704 2.0704 3.2908 3.2908 4.6676 4.6676 6.7859 6.7859 9.0182 9.0182 9.5749 9.5749 9.6024 9.6024 11.0227 11.0227 k = 0.6673-0.0333-0.3186 ( 2388 PWs) bands (ev): -33.7008 -33.7008 -14.9959 -14.9959 -14.6356 -14.6356 -14.6011 -14.6011 -2.6199 -2.6199 2.1102 2.1102 3.3191 3.3191 4.7706 4.7706 6.8526 6.8526 9.0051 9.0051 9.5774 9.5774 9.5864 9.5864 10.9578 10.9578 k = 0.6613-0.0259-0.3033 ( 2390 PWs) bands (ev): -33.7012 -33.7012 -14.9941 -14.9941 -14.6333 -14.6333 -14.6002 -14.6002 -2.6847 -2.6847 2.1322 2.1322 3.3692 3.3692 4.8743 4.8743 6.9205 6.9205 8.9809 8.9809 9.5683 9.5683 9.5890 9.5890 10.8961 10.8961 k = 0.6554-0.0184-0.2880 ( 2388 PWs) bands (ev): -33.7017 -33.7017 -14.9923 -14.9923 -14.6310 -14.6310 -14.5993 -14.5993 -2.7474 -2.7474 2.1377 2.1377 3.4399 3.4399 4.9785 4.9785 6.9895 6.9895 8.9485 8.9485 9.5510 9.5510 9.6035 9.6035 10.8384 10.8384 k = 0.6494-0.0109-0.2727 ( 2384 PWs) bands (ev): -33.7021 -33.7021 -14.9905 -14.9905 -14.6287 -14.6287 -14.5983 -14.5983 -2.8079 -2.8079 2.1294 2.1294 3.5286 3.5286 5.0828 5.0828 7.0596 7.0596 8.9106 8.9106 9.5333 9.5333 9.6189 9.6189 10.7853 10.7853 k = 0.6434-0.0035-0.2574 ( 2384 PWs) bands (ev): -33.7025 -33.7025 -14.9888 -14.9888 -14.6265 -14.6265 -14.5972 -14.5972 -2.8662 -2.8662 2.1103 2.1103 3.6320 3.6320 5.1871 5.1871 7.1308 7.1308 8.8690 8.8690 9.5155 9.5155 9.6326 9.6326 10.7374 10.7374 k = 0.6374 0.0040-0.2421 ( 2382 PWs) bands (ev): -33.7030 -33.7030 -14.9870 -14.9870 -14.6244 -14.6244 -14.5960 -14.5960 -2.9222 -2.9222 2.0834 2.0834 3.7474 3.7474 5.2910 5.2910 7.2029 7.2029 8.8253 8.8253 9.4978 9.4978 9.6426 9.6426 10.6951 10.6951 k = 0.6315 0.0114-0.2268 ( 2388 PWs) bands (ev): -33.7034 -33.7034 -14.9854 -14.9854 -14.6224 -14.6224 -14.5947 -14.5947 -2.9761 -2.9761 2.0511 2.0511 3.8722 3.8722 5.3943 5.3943 7.2760 7.2760 8.7804 8.7804 9.4803 9.4803 9.6477 9.6477 10.6587 10.6587 k = 0.6255 0.0189-0.2115 ( 2388 PWs) bands (ev): -33.7039 -33.7039 -14.9837 -14.9837 -14.6205 -14.6205 -14.5934 -14.5934 -3.0277 -3.0277 2.0153 2.0153 4.0044 4.0044 5.4967 5.4967 7.3499 7.3499 8.7350 8.7350 9.4632 9.4632 9.6470 9.6470 10.6281 10.6281 k = 0.6195 0.0264-0.1962 ( 2388 PWs) bands (ev): -33.7043 -33.7043 -14.9821 -14.9821 -14.6187 -14.6187 -14.5918 -14.5918 -3.0770 -3.0770 1.9774 1.9774 4.1427 4.1427 5.5978 5.5978 7.4247 7.4247 8.6897 8.6897 9.4467 9.4467 9.6404 9.6404 10.6032 10.6032 k = 0.6135 0.0338-0.1809 ( 2394 PWs) bands (ev): -33.7047 -33.7047 -14.9806 -14.9806 -14.6171 -14.6171 -14.5903 -14.5903 -3.1239 -3.1239 1.9385 1.9385 4.2859 4.2859 5.6972 5.6972 7.5002 7.5002 8.6446 8.6446 9.4309 9.4309 9.6282 9.6282 10.5833 10.5833 k = 0.6076 0.0413-0.1656 ( 2392 PWs) bands (ev): -33.7051 -33.7051 -14.9791 -14.9791 -14.6156 -14.6156 -14.5885 -14.5885 -3.1686 -3.1686 1.8994 1.8994 4.4329 4.4329 5.7947 5.7947 7.5763 7.5763 8.6000 8.6000 9.4158 9.4158 9.6108 9.6108 10.5677 10.5677 k = 0.6016 0.0487-0.1503 ( 2394 PWs) bands (ev): -33.7055 -33.7055 -14.9777 -14.9777 -14.6143 -14.6143 -14.5867 -14.5867 -3.2109 -3.2109 1.8607 1.8607 4.5832 4.5832 5.8897 5.8897 7.6530 7.6530 8.5560 8.5560 9.4015 9.4015 9.5890 9.5890 10.5554 10.5554 k = 0.5956 0.0562-0.1350 ( 2394 PWs) bands (ev): -33.7059 -33.7059 -14.9763 -14.9763 -14.6131 -14.6131 -14.5849 -14.5849 -3.2509 -3.2509 1.8229 1.8229 4.7361 4.7361 5.9820 5.9820 7.7301 7.7301 8.5126 8.5126 9.3881 9.3881 9.5637 9.5637 10.5455 10.5455 k = 0.5896 0.0637-0.1197 ( 2402 PWs) bands (ev): -33.7063 -33.7063 -14.9750 -14.9750 -14.6121 -14.6121 -14.5830 -14.5830 -3.2885 -3.2885 1.7863 1.7863 4.8910 4.8910 6.0711 6.0711 7.8075 7.8075 8.4698 8.4698 9.3754 9.3754 9.5357 9.5357 10.5369 10.5369 k = 0.5837 0.0711-0.1044 ( 2404 PWs) bands (ev): -33.7066 -33.7066 -14.9738 -14.9738 -14.6112 -14.6112 -14.5810 -14.5810 -3.3237 -3.3237 1.7513 1.7513 5.0474 5.0474 6.1566 6.1566 7.8851 7.8851 8.4275 8.4275 9.3633 9.3633 9.5058 9.5058 10.5286 10.5286 k = 0.5777 0.0786-0.0891 ( 2402 PWs) bands (ev): -33.7070 -33.7070 -14.9727 -14.9727 -14.6104 -14.6104 -14.5791 -14.5791 -3.3565 -3.3565 1.7180 1.7180 5.2047 5.2047 6.2381 6.2381 7.9627 7.9627 8.3855 8.3855 9.3517 9.3517 9.4747 9.4747 10.5198 10.5198 k = 0.5717 0.0860-0.0738 ( 2402 PWs) bands (ev): -33.7073 -33.7073 -14.9716 -14.9716 -14.6097 -14.6097 -14.5772 -14.5772 -3.3869 -3.3869 1.6867 1.6867 5.3625 5.3625 6.3151 6.3151 8.0400 8.0400 8.3436 8.3436 9.3403 9.3403 9.4429 9.4429 10.5091 10.5091 k = 0.5657 0.0935-0.0586 ( 2404 PWs) bands (ev): -33.7076 -33.7076 -14.9707 -14.9707 -14.6091 -14.6091 -14.5754 -14.5754 -3.4150 -3.4150 1.6574 1.6574 5.5199 5.5199 6.3874 6.3874 8.1167 8.1167 8.3015 8.3015 9.3287 9.3287 9.4108 9.4108 10.4951 10.4951 k = 0.5598 0.1010-0.0433 ( 2398 PWs) bands (ev): -33.7079 -33.7079 -14.9698 -14.9698 -14.6085 -14.6085 -14.5736 -14.5736 -3.4406 -3.4406 1.6304 1.6304 5.6765 5.6765 6.4545 6.4545 8.1925 8.1925 8.2591 8.2591 9.3166 9.3166 9.3788 9.3788 10.4754 10.4754 k = 0.5538 0.1084-0.0280 ( 2400 PWs) bands (ev): -33.7081 -33.7081 -14.9690 -14.9690 -14.6080 -14.6080 -14.5719 -14.5719 -3.4638 -3.4638 1.6057 1.6057 5.8311 5.8311 6.5161 6.5161 8.2147 8.2147 8.2682 8.2682 9.3035 9.3035 9.3472 9.3472 10.4468 10.4468 k = 0.5478 0.1159-0.0127 ( 2402 PWs) bands (ev): -33.7084 -33.7084 -14.9682 -14.9682 -14.6076 -14.6076 -14.5704 -14.5704 -3.4845 -3.4845 1.5833 1.5833 5.9829 5.9829 6.5719 6.5719 8.1701 8.1701 8.3410 8.3410 9.2891 9.2891 9.3162 9.3162 10.4059 10.4059 k = 0.5418 0.1233 0.0026 ( 2398 PWs) bands (ev): -33.7086 -33.7086 -14.9676 -14.9676 -14.6073 -14.6073 -14.5690 -14.5690 -3.5029 -3.5029 1.5635 1.5635 6.1303 6.1303 6.6217 6.6217 8.1238 8.1238 8.4117 8.4117 9.2729 9.2729 9.2862 9.2862 10.3516 10.3516 k = 0.5359 0.1308 0.0179 ( 2398 PWs) bands (ev): -33.7087 -33.7087 -14.9670 -14.9670 -14.6070 -14.6070 -14.5678 -14.5678 -3.5188 -3.5188 1.5462 1.5462 6.2716 6.2716 6.6653 6.6653 8.0757 8.0757 8.4795 8.4795 9.2542 9.2542 9.2583 9.2583 10.2880 10.2880 k = 0.5299 0.1383 0.0332 ( 2398 PWs) bands (ev): -33.7089 -33.7089 -14.9666 -14.9666 -14.6067 -14.6067 -14.5667 -14.5667 -3.5322 -3.5322 1.5315 1.5315 6.4044 6.4044 6.7026 6.7026 8.0263 8.0263 8.5431 8.5431 9.2299 9.2299 9.2361 9.2361 10.2225 10.2225 k = 0.5239 0.1457 0.0485 ( 2394 PWs) bands (ev): -33.7090 -33.7090 -14.9662 -14.9662 -14.6065 -14.6065 -14.5658 -14.5658 -3.5432 -3.5432 1.5194 1.5194 6.5252 6.5252 6.7334 6.7334 7.9769 7.9769 8.6011 8.6011 9.2059 9.2059 9.2151 9.2151 10.1619 10.1619 k = 0.5179 0.1532 0.0638 ( 2392 PWs) bands (ev): -33.7091 -33.7091 -14.9659 -14.9659 -14.6064 -14.6064 -14.5651 -14.5651 -3.5518 -3.5518 1.5100 1.5100 6.6294 6.6294 6.7579 6.7579 7.9301 7.9301 8.6516 8.6516 9.1855 9.1855 9.1945 9.1945 10.1111 10.1111 k = 0.5120 0.1606 0.0791 ( 2394 PWs) bands (ev): -33.7092 -33.7092 -14.9657 -14.9657 -14.6063 -14.6063 -14.5646 -14.5646 -3.5579 -3.5579 1.5032 1.5032 6.7102 6.7102 6.7771 6.7771 7.8900 7.8900 8.6917 8.6917 9.1695 9.1695 9.1764 9.1764 10.0732 10.0732 k = 0.5060 0.1681 0.0944 ( 2392 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6062 -14.6062 -14.5643 -14.5643 -3.5616 -3.5616 1.4992 1.4992 6.7579 6.7579 6.7935 6.7935 7.8623 7.8623 8.7180 8.7180 9.1588 9.1588 9.1641 9.1641 10.0499 10.0499 k = 0.5000 0.1756 0.1097 ( 2398 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6063 -14.6063 -14.5642 -14.5642 -3.5628 -3.5628 1.4978 1.4978 6.7707 6.7707 6.8030 6.8030 7.8523 7.8523 8.7273 8.7273 9.1548 9.1548 9.1600 9.1600 10.0421 10.0421 k = 0.5000 0.1756 0.1097 ( 2398 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6063 -14.6063 -14.5642 -14.5642 -3.5628 -3.5628 1.4978 1.4978 6.7707 6.7707 6.8030 6.8030 7.8523 7.8523 8.7273 8.7273 9.1548 9.1548 9.1600 9.1600 10.0421 10.0421 k = 0.4833 0.1697 0.1060 ( 2392 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6062 -14.6062 -14.5642 -14.5642 -3.5637 -3.5637 1.5008 1.5008 6.7696 6.7696 6.8019 6.8019 7.8421 7.8421 8.7246 8.7246 9.1566 9.1566 9.1618 9.1618 10.0565 10.0565 k = 0.4667 0.1639 0.1024 ( 2392 PWs) bands (ev): -33.7092 -33.7092 -14.9654 -14.9654 -14.6061 -14.6061 -14.5642 -14.5642 -3.5662 -3.5662 1.5096 1.5096 6.7666 6.7666 6.7988 6.7988 7.8116 7.8116 8.7177 8.7177 9.1620 9.1620 9.1672 9.1672 10.0983 10.0983 k = 0.4500 0.1580 0.0987 ( 2392 PWs) bands (ev): -33.7092 -33.7092 -14.9654 -14.9654 -14.6060 -14.6060 -14.5642 -14.5642 -3.5703 -3.5703 1.5244 1.5244 6.7615 6.7615 6.7937 6.7937 7.7615 7.7615 8.7093 8.7093 9.1709 9.1709 9.1761 9.1761 10.1639 10.1639 k = 0.4333 0.1522 0.0951 ( 2392 PWs) bands (ev): -33.7092 -33.7092 -14.9653 -14.9653 -14.6059 -14.6059 -14.5642 -14.5642 -3.5760 -3.5760 1.5449 1.5449 6.7546 6.7546 6.7867 6.7867 7.6933 7.6933 8.7026 8.7026 9.1832 9.1832 9.1885 9.1885 10.2487 10.2487 k = 0.4167 0.1463 0.0914 ( 2395 PWs) bands (ev): -33.7092 -33.7092 -14.9652 -14.9652 -14.6057 -14.6057 -14.5642 -14.5642 -3.5832 -3.5832 1.5711 1.5711 6.7460 6.7460 6.7779 6.7779 7.6090 7.6090 8.6998 8.6998 9.1989 9.1989 9.2042 9.2042 10.3479 10.3479 k = 0.4000 0.1405 0.0878 ( 2404 PWs) bands (ev): -33.7093 -33.7093 -14.9651 -14.9651 -14.6056 -14.6056 -14.5642 -14.5642 -3.5917 -3.5917 1.6029 1.6029 6.7357 6.7357 6.7674 6.7674 7.5111 7.5111 8.7021 8.7021 9.2179 9.2179 9.2232 9.2232 10.4575 10.4575 k = 0.3833 0.1346 0.0841 ( 2404 PWs) bands (ev): -33.7093 -33.7093 -14.9650 -14.9650 -14.6054 -14.6054 -14.5642 -14.5642 -3.6016 -3.6016 1.6400 1.6400 6.7239 6.7239 6.7555 6.7555 7.4023 7.4023 8.7099 8.7099 9.2399 9.2399 9.2453 9.2453 10.5739 10.5739 k = 0.3667 0.1287 0.0805 ( 2401 PWs) bands (ev): -33.7093 -33.7093 -14.9648 -14.9648 -14.6051 -14.6051 -14.5642 -14.5642 -3.6125 -3.6125 1.6823 1.6823 6.7109 6.7109 6.7424 6.7424 7.2850 7.2850 8.7231 8.7231 9.2649 9.2649 9.2703 9.2703 10.6944 10.6944 k = 0.3500 0.1229 0.0768 ( 2401 PWs) bands (ev): -33.7093 -33.7093 -14.9646 -14.9646 -14.6048 -14.6048 -14.5642 -14.5642 -3.6245 -3.6245 1.7296 1.7296 6.6969 6.6969 6.7281 6.7281 7.1612 7.1612 8.7413 8.7413 9.2927 9.2927 9.2981 9.2981 10.8162 10.8163 k = 0.3333 0.1170 0.0731 ( 2395 PWs) bands (ev): -33.7093 -33.7093 -14.9644 -14.9644 -14.6044 -14.6044 -14.5642 -14.5642 -3.6373 -3.6373 1.7816 1.7816 6.6819 6.6819 6.7131 6.7131 7.0328 7.0328 8.7641 8.7641 9.3232 9.3232 9.3287 9.3287 10.8620 10.8627 k = 0.3167 0.1112 0.0695 ( 2407 PWs) bands (ev): -33.7093 -33.7093 -14.9642 -14.9642 -14.6042 -14.6042 -14.5642 -14.5642 -3.6507 -3.6507 1.8381 1.8381 6.6662 6.6662 6.6973 6.6973 6.9010 6.9010 8.7909 8.7909 9.3563 9.3563 9.3617 9.3617 10.9111 10.9167 k = 0.3000 0.1053 0.0658 ( 2407 PWs) bands (ev): -33.7093 -33.7093 -14.9640 -14.9640 -14.6039 -14.6039 -14.5642 -14.5642 -3.6647 -3.6647 1.8988 1.8988 6.6497 6.6497 6.6812 6.6812 6.7677 6.7677 8.8215 8.8215 9.3917 9.3917 9.3971 9.3971 10.9626 10.9645 k = 0.2833 0.0995 0.0622 ( 2404 PWs) bands (ev): -33.7093 -33.7093 -14.9638 -14.9638 -14.6035 -14.6035 -14.5642 -14.5642 -3.6790 -3.6790 1.9633 1.9633 6.6208 6.6208 6.6451 6.6451 6.6647 6.6647 8.8554 8.8554 9.4295 9.4295 9.4349 9.4349 11.0177 11.0211 k = 0.2667 0.0936 0.0585 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9635 -14.9635 -14.6031 -14.6031 -14.5641 -14.5641 -3.6935 -3.6935 2.0314 2.0314 6.4945 6.4945 6.6197 6.6197 6.6483 6.6483 8.8922 8.8922 9.4694 9.4694 9.4748 9.4748 11.0700 11.0755 k = 0.2500 0.0878 0.0549 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9633 -14.9633 -14.6027 -14.6027 -14.5641 -14.5641 -3.7080 -3.7080 2.1027 2.1027 6.3599 6.3599 6.6030 6.6030 6.6319 6.6319 8.9316 8.9316 9.5114 9.5114 9.5167 9.5167 11.1208 11.1245 k = 0.2333 0.0819 0.0512 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9631 -14.9631 -14.6023 -14.6023 -14.5641 -14.5641 -3.7223 -3.7223 2.1768 2.1768 6.2258 6.2258 6.5870 6.5870 6.6159 6.6159 8.9732 8.9732 9.5554 9.5554 9.5607 9.5607 11.1578 11.1618 k = 0.2167 0.0761 0.0475 ( 2404 PWs) bands (ev): -33.7093 -33.7093 -14.9629 -14.9629 -14.6020 -14.6020 -14.5641 -14.5641 -3.7364 -3.7364 2.2531 2.2531 6.0934 6.0934 6.5715 6.5715 6.6003 6.6003 9.0166 9.0166 9.6013 9.6013 9.6065 9.6065 11.1684 11.1699 k = 0.2000 0.0702 0.0439 ( 2404 PWs) bands (ev): -33.7093 -33.7093 -14.9627 -14.9627 -14.6016 -14.6016 -14.5641 -14.5641 -3.7500 -3.7500 2.3313 2.3313 5.9631 5.9631 6.5567 6.5567 6.5854 6.5854 9.0614 9.0614 9.6491 9.6491 9.6542 9.6542 11.1447 11.1472 k = 0.1833 0.0644 0.0402 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9624 -14.9624 -14.6013 -14.6013 -14.5641 -14.5641 -3.7630 -3.7630 2.4106 2.4106 5.8357 5.8357 6.5426 6.5426 6.5711 6.5711 9.1069 9.1069 9.6986 9.6986 9.7037 9.7037 11.0963 11.1000 k = 0.1667 0.0585 0.0366 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9622 -14.9622 -14.6009 -14.6009 -14.5641 -14.5641 -3.7754 -3.7754 2.4905 2.4905 5.7120 5.7120 6.5294 6.5294 6.5578 6.5578 9.1528 9.1528 9.7499 9.7499 9.7549 9.7549 11.0364 11.0408 k = 0.1500 0.0527 0.0329 ( 2398 PWs) bands (ev): -33.7093 -33.7093 -14.9620 -14.9620 -14.6006 -14.6006 -14.5641 -14.5641 -3.7869 -3.7869 2.5701 2.5701 5.5928 5.5928 6.5171 6.5171 6.5453 6.5453 9.1983 9.1983 9.8029 9.8029 9.8077 9.8077 10.9712 10.9716 k = 0.1333 0.0468 0.0293 ( 2391 PWs) bands (ev): -33.7093 -33.7093 -14.9618 -14.9618 -14.6003 -14.6003 -14.5641 -14.5641 -3.7975 -3.7975 2.6484 2.6484 5.4791 5.4791 6.5058 6.5058 6.5340 6.5340 9.2427 9.2427 9.8575 9.8575 9.8621 9.8621 10.9032 10.9051 k = 0.1167 0.0410 0.0256 ( 2403 PWs) bands (ev): -33.7093 -33.7093 -14.9617 -14.9617 -14.6000 -14.6000 -14.5641 -14.5641 -3.8071 -3.8071 2.7242 2.7242 5.3720 5.3720 6.4957 6.4957 6.5238 6.5238 9.2853 9.2853 9.9137 9.9137 9.9181 9.9181 10.8340 10.8395 k = 0.1000 0.0351 0.0219 ( 2397 PWs) bands (ev): -33.7093 -33.7093 -14.9616 -14.9616 -14.5998 -14.5998 -14.5641 -14.5641 -3.8156 -3.8156 2.7962 2.7962 5.2730 5.2730 6.4868 6.4868 6.5148 6.5148 9.3251 9.3251 9.9714 9.9714 9.9755 9.9755 10.7642 10.7645 k = 0.0833 0.0293 0.0183 ( 2400 PWs) bands (ev): -33.7093 -33.7093 -14.9614 -14.9614 -14.5996 -14.5996 -14.5641 -14.5641 -3.8229 -3.8229 2.8627 2.8627 5.1838 5.1838 6.4792 6.4792 6.5071 6.5071 9.3612 9.3612 10.0305 10.0305 10.0342 10.0342 10.6944 10.6944 k = 0.0667 0.0234 0.0146 ( 2403 PWs) bands (ev): -33.7093 -33.7093 -14.9614 -14.9614 -14.5995 -14.5995 -14.5641 -14.5641 -3.8289 -3.8289 2.9216 2.9216 5.1062 5.1062 6.4729 6.4729 6.5007 6.5007 9.3925 9.3925 10.0909 10.0909 10.0941 10.0941 10.6263 10.6320 k = 0.0500 0.0176 0.0110 ( 2403 PWs) bands (ev): -33.7093 -33.7093 -14.9613 -14.9613 -14.5993 -14.5993 -14.5641 -14.5641 -3.8337 -3.8337 2.9708 2.9708 5.0425 5.0425 6.4679 6.4679 6.4957 6.4957 9.4182 9.4182 10.1524 10.1524 10.1547 10.1547 10.5562 10.5562 k = 0.0333 0.0117 0.0073 ( 2403 PWs) bands (ev): -33.7093 -33.7093 -14.9612 -14.9612 -14.5992 -14.5992 -14.5641 -14.5641 -3.8371 -3.8371 3.0080 3.0080 4.9949 4.9949 6.4644 6.4644 6.4921 6.4921 9.4373 9.4373 10.2146 10.2146 10.2153 10.2153 10.4888 10.4900 k = 0.0167 0.0059 0.0037 ( 2385 PWs) bands (ev): -33.7093 -33.7093 -14.9611 -14.9611 -14.5991 -14.5991 -14.5640 -14.5640 -3.8392 -3.8392 3.0314 3.0314 4.9654 4.9654 6.4622 6.4622 6.4899 6.4899 9.4491 9.4491 10.2725 10.2725 10.2755 10.2755 10.4247 10.4247 k = 0.0000 0.0000 0.0000 ( 2385 PWs) bands (ev): -33.7093 -33.7093 -14.9611 -14.9611 -14.5991 -14.5991 -14.5640 -14.5640 -3.8399 -3.8399 3.0393 3.0393 4.9554 4.9554 6.4615 6.4615 6.4892 6.4892 9.4531 9.4531 10.3053 10.3053 10.3157 10.3157 10.3834 10.3834 k = 0.0000 0.0000 0.0000 ( 2385 PWs) bands (ev): -33.7093 -33.7093 -14.9611 -14.9611 -14.5991 -14.5991 -14.5640 -14.5640 -3.8399 -3.8399 3.0393 3.0393 4.9554 4.9554 6.4615 6.4615 6.4892 6.4892 9.4531 9.4531 10.3053 10.3053 10.3157 10.3157 10.3834 10.3834 k = 0.0060-0.0075-0.0153 ( 2389 PWs) bands (ev): -33.7093 -33.7093 -14.9612 -14.9612 -14.5991 -14.5991 -14.5641 -14.5641 -3.8386 -3.8386 3.0396 3.0396 4.9568 4.9568 6.4540 6.4540 6.4829 6.4829 9.4628 9.4628 10.2919 10.2919 10.3040 10.3040 10.3965 10.3967 k = 0.0120-0.0150-0.0307 ( 2393 PWs) bands (ev): -33.7093 -33.7093 -14.9613 -14.9613 -14.5992 -14.5992 -14.5644 -14.5644 -3.8346 -3.8346 3.0404 3.0404 4.9613 4.9613 6.4264 6.4264 6.4699 6.4699 9.4913 9.4913 10.2635 10.2635 10.2783 10.2783 10.4216 10.4217 k = 0.0180-0.0224-0.0460 ( 2395 PWs) bands (ev): -33.7092 -33.7092 -14.9616 -14.9616 -14.5993 -14.5993 -14.5649 -14.5649 -3.8279 -3.8279 3.0416 3.0416 4.9687 4.9687 6.3757 6.3757 6.4547 6.4547 9.5362 9.5362 10.2298 10.2298 10.2472 10.2472 10.4486 10.4486 k = 0.0240-0.0299-0.0614 ( 2393 PWs) bands (ev): -33.7091 -33.7091 -14.9619 -14.9619 -14.5995 -14.5995 -14.5656 -14.5656 -3.8185 -3.8185 3.0433 3.0433 4.9790 4.9790 6.3059 6.3059 6.4357 6.4357 9.5939 9.5939 10.1933 10.1933 10.2133 10.2133 10.4759 10.4759 k = 0.0300-0.0374-0.0767 ( 2389 PWs) bands (ev): -33.7090 -33.7090 -14.9623 -14.9623 -14.5997 -14.5997 -14.5665 -14.5665 -3.8066 -3.8066 3.0453 3.0453 4.9923 4.9923 6.2205 6.2205 6.4122 6.4122 9.6601 9.6601 10.1543 10.1543 10.1777 10.1777 10.5034 10.5035 k = 0.0360-0.0449-0.0921 ( 2387 PWs) bands (ev): -33.7088 -33.7088 -14.9628 -14.9628 -14.6000 -14.6000 -14.5676 -14.5676 -3.7919 -3.7919 3.0476 3.0476 5.0084 5.0084 6.1228 6.1228 6.3837 6.3837 9.7301 9.7301 10.1130 10.1130 10.1412 10.1412 10.5315 10.5315 k = 0.0420-0.0524-0.1074 ( 2391 PWs) bands (ev): -33.7086 -33.7086 -14.9634 -14.9634 -14.6003 -14.6003 -14.5688 -14.5688 -3.7746 -3.7746 3.0499 3.0499 5.0273 5.0273 6.0155 6.0155 6.3502 6.3502 9.7987 9.7987 10.0707 10.0707 10.1044 10.1044 10.5603 10.5603 k = 0.0479-0.0599-0.1227 ( 2391 PWs) bands (ev): -33.7084 -33.7084 -14.9642 -14.9642 -14.6007 -14.6007 -14.5702 -14.5702 -3.7547 -3.7547 3.0520 3.0520 5.0489 5.0489 5.9011 5.9011 6.3116 6.3116 9.8585 9.8585 10.0315 10.0315 10.0678 10.0678 10.5900 10.5900 k = 0.0539-0.0673-0.1381 ( 2397 PWs) bands (ev): -33.7082 -33.7082 -14.9650 -14.9650 -14.6012 -14.6012 -14.5718 -14.5718 -3.7321 -3.7321 3.0538 3.0538 5.0732 5.0732 5.7817 5.7817 6.2680 6.2680 9.8898 9.8898 10.0131 10.0131 10.0321 10.0321 10.6208 10.6208 k = 0.0599-0.0748-0.1534 ( 2391 PWs) bands (ev): -33.7079 -33.7079 -14.9658 -14.9658 -14.6017 -14.6017 -14.5734 -14.5734 -3.7069 -3.7069 3.0550 3.0550 5.1001 5.1001 5.6592 5.6592 6.2195 6.2195 9.8687 9.8687 9.9958 9.9958 10.0407 10.0407 10.6528 10.6528 k = 0.0659-0.0823-0.1688 ( 2389 PWs) bands (ev): -33.7077 -33.7077 -14.9668 -14.9668 -14.6024 -14.6024 -14.5751 -14.5751 -3.6790 -3.6790 3.0550 3.0550 5.1295 5.1295 5.5352 5.5352 6.1662 6.1662 9.8201 9.8201 9.9619 9.9619 10.0868 10.0868 10.6861 10.6861 k = 0.0719-0.0898-0.1841 ( 2387 PWs) bands (ev): -33.7074 -33.7074 -14.9679 -14.9679 -14.6031 -14.6031 -14.5769 -14.5769 -3.6486 -3.6486 3.0536 3.0536 5.1612 5.1612 5.4113 5.4113 6.1082 6.1082 9.7624 9.7624 9.9290 9.9290 10.1355 10.1355 10.7206 10.7206 k = 0.0779-0.0973-0.1994 ( 2389 PWs) bands (ev): -33.7070 -33.7070 -14.9691 -14.9691 -14.6040 -14.6040 -14.5787 -14.5787 -3.6156 -3.6156 3.0502 3.0502 5.1950 5.1950 5.2889 5.2889 6.0457 6.0457 9.7001 9.7001 9.8973 9.8973 10.1831 10.1831 10.7562 10.7562 k = 0.0839-0.1048-0.2148 ( 2387 PWs) bands (ev): -33.7067 -33.7067 -14.9703 -14.9703 -14.6050 -14.6050 -14.5805 -14.5805 -3.5800 -3.5800 3.0441 3.0441 5.1688 5.1688 5.2313 5.2313 5.9792 5.9792 9.6347 9.6347 9.8666 9.8666 10.2291 10.2291 10.7925 10.7925 k = 0.0899-0.1122-0.2301 ( 2387 PWs) bands (ev): -33.7063 -33.7063 -14.9716 -14.9716 -14.6061 -14.6061 -14.5823 -14.5823 -3.5419 -3.5419 3.0345 3.0345 5.0535 5.0535 5.2686 5.2686 5.9089 5.9089 9.5670 9.5670 9.8367 9.8367 10.2738 10.2738 10.8287 10.8287 k = 0.0959-0.1197-0.2455 ( 2389 PWs) bands (ev): -33.7060 -33.7060 -14.9730 -14.9730 -14.6075 -14.6075 -14.5841 -14.5841 -3.5012 -3.5012 3.0207 3.0207 4.9435 4.9435 5.3073 5.3073 5.8355 5.8355 9.4974 9.4974 9.8070 9.8070 10.3174 10.3174 10.8632 10.8632 k = 0.1019-0.1272-0.2608 ( 2389 PWs) bands (ev): -33.7056 -33.7056 -14.9745 -14.9745 -14.6090 -14.6090 -14.5857 -14.5857 -3.4579 -3.4579 3.0016 3.0016 4.8403 4.8403 5.3464 5.3464 5.7599 5.7599 9.4264 9.4264 9.7770 9.7770 10.3603 10.3603 10.8931 10.8931 k = 0.1079-0.1347-0.2762 ( 2388 PWs) bands (ev): -33.7052 -33.7052 -14.9761 -14.9761 -14.6107 -14.6107 -14.5873 -14.5873 -3.4122 -3.4122 2.9762 2.9762 4.7454 4.7454 5.3836 5.3836 5.6844 5.6844 9.3542 9.3542 9.7457 9.7457 10.4026 10.4026 10.9124 10.9124 k = 0.1139-0.1422-0.2915 ( 2384 PWs) bands (ev): -33.7048 -33.7048 -14.9777 -14.9777 -14.6125 -14.6125 -14.5887 -14.5887 -3.3640 -3.3640 2.9435 2.9435 4.6598 4.6598 5.4126 5.4126 5.6156 5.6156 9.2813 9.2813 9.7124 9.7124 10.4443 10.4443 10.9137 10.9137 k = 0.1199-0.1496-0.3068 ( 2382 PWs) bands (ev): -33.7043 -33.7043 -14.9793 -14.9793 -14.6145 -14.6145 -14.5901 -14.5901 -3.3133 -3.3133 2.9028 2.9028 4.5848 4.5848 5.4118 5.4118 5.5751 5.5751 9.2077 9.2077 9.6761 9.6761 10.4856 10.4856 10.8960 10.8960 k = 0.1259-0.1571-0.3222 ( 2386 PWs) bands (ev): -33.7039 -33.7039 -14.9811 -14.9811 -14.6167 -14.6167 -14.5913 -14.5913 -3.2602 -3.2602 2.8533 2.8533 4.5211 4.5211 5.3605 5.3605 5.5837 5.5837 9.1338 9.1338 9.6360 9.6360 10.5262 10.5262 10.8678 10.8678 k = 0.1319-0.1646-0.3375 ( 2384 PWs) bands (ev): -33.7035 -33.7035 -14.9828 -14.9828 -14.6190 -14.6190 -14.5925 -14.5925 -3.2047 -3.2047 2.7949 2.7949 4.4691 4.4691 5.2820 5.2820 5.6180 5.6180 9.0598 9.0598 9.5915 9.5915 10.5660 10.5660 10.8387 10.8387 k = 0.1378-0.1721-0.3529 ( 2380 PWs) bands (ev): -33.7030 -33.7030 -14.9847 -14.9847 -14.6214 -14.6214 -14.5935 -14.5935 -3.1467 -3.1467 2.7277 2.7277 4.4288 4.4288 5.1940 5.1940 5.6605 5.6605 8.9860 8.9860 9.5424 9.5424 10.6046 10.6046 10.8142 10.8142 k = 0.1438-0.1796-0.3682 ( 2374 PWs) bands (ev): -33.7026 -33.7026 -14.9865 -14.9865 -14.6238 -14.6238 -14.5945 -14.5945 -3.0865 -3.0865 2.6522 2.6522 4.3997 4.3997 5.1018 5.1018 5.7058 5.7058 8.9125 8.9125 9.4890 9.4890 10.6419 10.6419 10.7972 10.7972 k = 0.1498-0.1871-0.3835 ( 2380 PWs) bands (ev): -33.7021 -33.7021 -14.9884 -14.9884 -14.6263 -14.6263 -14.5954 -14.5954 -3.0239 -3.0239 2.5693 2.5693 4.3811 4.3811 5.0072 5.0072 5.7519 5.7519 8.8395 8.8395 9.4317 9.4317 10.6774 10.6774 10.7890 10.7890 k = 0.1558-0.1945-0.3989 ( 2388 PWs) bands (ev): -33.7017 -33.7017 -14.9903 -14.9903 -14.6289 -14.6289 -14.5963 -14.5963 -2.9590 -2.9590 2.4799 2.4799 4.3720 4.3720 4.9112 4.9112 5.7977 5.7977 8.7671 8.7671 9.3715 9.3715 10.7107 10.7107 10.7898 10.7898 k = 0.1618-0.2020-0.4142 ( 2386 PWs) bands (ev): -33.7012 -33.7012 -14.9922 -14.9922 -14.6315 -14.6315 -14.5971 -14.5971 -2.8919 -2.8919 2.3852 2.3852 4.3716 4.3716 4.8144 4.8144 5.8425 5.8425 8.6957 8.6957 9.3098 9.3098 10.7414 10.7414 10.7995 10.7995 k = 0.1678-0.2095-0.4296 ( 2384 PWs) bands (ev): -33.7008 -33.7008 -14.9941 -14.9941 -14.6340 -14.6340 -14.5979 -14.5979 -2.8226 -2.8226 2.2862 2.2862 4.3786 4.3786 4.7171 4.7171 5.8855 5.8855 8.6252 8.6252 9.2478 9.2478 10.7692 10.7692 10.8173 10.8173 k = 0.1738-0.2170-0.4449 ( 2390 PWs) bands (ev): -33.7004 -33.7004 -14.9960 -14.9960 -14.6366 -14.6366 -14.5987 -14.5987 -2.7512 -2.7512 2.1838 2.1838 4.3922 4.3922 4.6197 4.6197 5.9260 5.9260 8.5559 8.5559 9.1870 9.1870 10.7940 10.7940 10.8427 10.8427 k = 0.1798-0.2245-0.4603 ( 2394 PWs) bands (ev): -33.6999 -33.6999 -14.9979 -14.9979 -14.6391 -14.6391 -14.5994 -14.5994 -2.6776 -2.6776 2.0790 2.0790 4.4114 4.4114 4.5227 4.5227 5.9633 5.9633 8.4879 8.4879 9.1287 9.1287 10.8155 10.8155 10.8749 10.8749 k = 0.1858-0.2320-0.4756 ( 2390 PWs) bands (ev): -33.6995 -33.6995 -14.9997 -14.9997 -14.6415 -14.6415 -14.6002 -14.6002 -2.6020 -2.6020 1.9724 1.9724 4.4240 4.4240 4.4378 4.4378 5.9968 5.9968 8.4214 8.4214 9.0743 9.0743 10.8339 10.8339 10.9132 10.9132 k = 0.1918-0.2394-0.4909 ( 2392 PWs) bands (ev): -33.6991 -33.6991 -15.0015 -15.0015 -14.6439 -14.6439 -14.6009 -14.6009 -2.5244 -2.5244 1.8648 1.8648 4.3298 4.3298 4.4648 4.4648 6.0256 6.0256 8.3565 8.3565 9.0251 9.0251 10.8493 10.8494 10.9569 10.9569 k = 0.1978-0.2469-0.5063 ( 2386 PWs) bands (ev): -33.6987 -33.6987 -15.0032 -15.0032 -14.6461 -14.6461 -14.6016 -14.6016 -2.4449 -2.4449 1.7566 1.7566 4.2349 4.2349 4.4972 4.4972 6.0490 6.0490 8.2933 8.2933 8.9821 8.9821 10.8621 10.8621 11.0055 11.0055 k = 0.2038-0.2544-0.5216 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0049 -15.0049 -14.6484 -14.6484 -14.6023 -14.6023 -2.3636 -2.3636 1.6483 1.6483 4.1413 4.1413 4.5329 4.5329 6.0664 6.0664 8.2320 8.2320 8.9464 8.9464 10.8726 10.8726 11.0583 11.0583 k = 0.2098-0.2619-0.5370 ( 2388 PWs) bands (ev): -33.6979 -33.6979 -15.0066 -15.0066 -14.6505 -14.6505 -14.6030 -14.6030 -2.2804 -2.2804 1.5402 1.5402 4.0491 4.0491 4.5714 4.5714 6.0773 6.0773 8.1726 8.1726 8.9188 8.9188 10.8813 10.8813 11.1148 11.1148 k = 0.2158-0.2694-0.5523 ( 2390 PWs) bands (ev): -33.6976 -33.6976 -15.0081 -15.0081 -14.6525 -14.6525 -14.6037 -14.6037 -2.1957 -2.1957 1.4328 1.4328 3.9586 3.9586 4.6125 4.6125 6.0811 6.0811 8.1155 8.1155 8.9000 8.9000 10.8885 10.8885 11.1744 11.1744 k = 0.2218-0.2768-0.5676 ( 2392 PWs) bands (ev): -33.6972 -33.6972 -15.0096 -15.0096 -14.6545 -14.6545 -14.6044 -14.6044 -2.1093 -2.1093 1.3262 1.3262 3.8699 3.8699 4.6557 4.6557 6.0776 6.0776 8.0606 8.0606 8.8904 8.8904 10.8948 10.8948 11.2366 11.2366 k = 0.2278-0.2843-0.5830 ( 2392 PWs) bands (ev): -33.6969 -33.6969 -15.0110 -15.0110 -14.6564 -14.6564 -14.6051 -14.6051 -2.0214 -2.0214 1.2206 1.2206 3.7834 3.7834 4.7007 4.7007 6.0667 6.0667 8.0082 8.0082 8.8902 8.8902 10.9006 10.9006 11.3006 11.3006 k = 0.2337-0.2918-0.5983 ( 2390 PWs) bands (ev): -33.6966 -33.6966 -15.0123 -15.0123 -14.6581 -14.6581 -14.6058 -14.6058 -1.9322 -1.9322 1.1164 1.1164 3.6991 3.6991 4.7472 4.7472 6.0484 6.0484 7.9583 7.9583 8.8993 8.8993 10.9060 10.9060 11.3658 11.3658 k = 0.2397-0.2993-0.6137 ( 2392 PWs) bands (ev): -33.6963 -33.6963 -15.0136 -15.0136 -14.6597 -14.6597 -14.6064 -14.6064 -1.8418 -1.8418 1.0135 1.0135 3.6174 3.6174 4.7950 4.7950 6.0231 6.0231 7.9113 7.9113 8.9174 8.9174 10.9115 10.9115 11.4314 11.4314 k = 0.2457-0.3068-0.6290 ( 2392 PWs) bands (ev): -33.6960 -33.6960 -15.0147 -15.0147 -14.6613 -14.6613 -14.6071 -14.6071 -1.7504 -1.7504 0.9122 0.9122 3.5384 3.5384 4.8437 4.8437 5.9911 5.9911 7.8673 7.8673 8.9441 8.9441 10.9174 10.9174 11.4962 11.4962 k = 0.2517-0.3143-0.6444 ( 2394 PWs) bands (ev): -33.6957 -33.6957 -15.0157 -15.0157 -14.6627 -14.6627 -14.6078 -14.6078 -1.6580 -1.6580 0.8126 0.8126 3.4625 3.4625 4.8931 4.8931 5.9530 5.9530 7.8265 7.8265 8.9785 8.9785 10.9238 10.9238 11.5580 11.5580 k = 0.2577-0.3217-0.6597 ( 2404 PWs) bands (ev): -33.6955 -33.6955 -15.0167 -15.0167 -14.6641 -14.6641 -14.6084 -14.6084 -1.5649 -1.5649 0.7147 0.7147 3.3897 3.3897 4.9428 4.9428 5.9095 5.9095 7.7890 7.7890 9.0201 9.0201 10.9309 10.9309 11.5570 11.5570 k = 0.2637-0.3292-0.6750 ( 2402 PWs) bands (ev): -33.6953 -33.6953 -15.0175 -15.0175 -14.6653 -14.6653 -14.6090 -14.6090 -1.4713 -1.4713 0.6187 0.6187 3.3204 3.3204 4.9927 4.9927 5.8612 5.8612 7.7552 7.7552 9.0677 9.0677 10.9389 10.9389 11.5332 11.5332 k = 0.2697-0.3367-0.6904 ( 2402 PWs) bands (ev): -33.6951 -33.6951 -15.0183 -15.0183 -14.6663 -14.6663 -14.6096 -14.6096 -1.3774 -1.3774 0.5247 0.5247 3.2548 3.2548 5.0423 5.0423 5.8088 5.8088 7.7253 7.7253 9.1205 9.1205 10.9481 10.9481 11.5074 11.5074 k = 0.2757-0.3442-0.7057 ( 2404 PWs) bands (ev): -33.6949 -33.6949 -15.0190 -15.0190 -14.6673 -14.6673 -14.6102 -14.6102 -1.2835 -1.2835 0.4326 0.4326 3.1933 3.1933 5.0913 5.0913 5.7529 5.7529 7.6995 7.6995 9.1773 9.1773 10.9583 10.9583 11.4797 11.4797 k = 0.2817-0.3517-0.7211 ( 2400 PWs) bands (ev): -33.6947 -33.6947 -15.0195 -15.0195 -14.6682 -14.6682 -14.6107 -14.6107 -1.1898 -1.1898 0.3426 0.3426 3.1361 3.1361 5.1395 5.1395 5.6943 5.6943 7.6782 7.6782 9.2371 9.2371 10.9699 10.9699 11.4499 11.4499 k = 0.2877-0.3592-0.7364 ( 2402 PWs) bands (ev): -33.6946 -33.6946 -15.0200 -15.0200 -14.6689 -14.6689 -14.6112 -14.6112 -1.0967 -1.0967 0.2547 0.2547 3.0836 3.0836 5.1864 5.1864 5.6334 5.6334 7.6615 7.6615 9.2987 9.2987 10.9829 10.9829 11.4179 11.4179 k = 0.2937-0.3666-0.7517 ( 2406 PWs) bands (ev): -33.6945 -33.6945 -15.0204 -15.0204 -14.6696 -14.6696 -14.6117 -14.6117 -1.0045 -1.0045 0.1690 0.1690 3.0361 3.0361 5.2318 5.2318 5.5708 5.5708 7.6499 7.6499 9.3608 9.3608 10.9973 10.9973 11.3835 11.3835 k = 0.2997-0.3741-0.7671 ( 2402 PWs) bands (ev): -33.6944 -33.6944 -15.0208 -15.0208 -14.6701 -14.6701 -14.6122 -14.6122 -0.9136 -0.9136 0.0854 0.0854 2.9940 2.9940 5.2754 5.2754 5.5071 5.5071 7.6435 7.6435 9.4220 9.4220 11.0132 11.0132 11.3469 11.3469 k = 0.3057-0.3816-0.7824 ( 2408 PWs) bands (ev): -33.6943 -33.6943 -15.0211 -15.0211 -14.6705 -14.6705 -14.6126 -14.6126 -0.8244 -0.8244 0.0041 0.0041 2.9578 2.9578 5.3166 5.3166 5.4427 5.4427 7.6427 7.6427 9.4809 9.4809 11.0307 11.0307 11.3083 11.3083 k = 0.3117-0.3891-0.7978 ( 2412 PWs) bands (ev): -33.6942 -33.6942 -15.0213 -15.0213 -14.6709 -14.6709 -14.6129 -14.6129 -0.7373 -0.7373 -0.0749 -0.0749 2.9277 2.9277 5.3546 5.3546 5.3788 5.3788 7.6477 7.6477 9.5357 9.5357 11.0499 11.0499 11.2683 11.2683 k = 0.3177-0.3966-0.8131 ( 2408 PWs) bands (ev): -33.6942 -33.6942 -15.0214 -15.0214 -14.6711 -14.6711 -14.6132 -14.6132 -0.6528 -0.6528 -0.1517 -0.1517 2.9044 2.9044 5.3125 5.3125 5.3922 5.3922 7.6588 7.6588 9.5849 9.5849 11.0707 11.0707 11.2280 11.2280 k = 0.3236-0.4040-0.8285 ( 2404 PWs) bands (ev): -33.6941 -33.6941 -15.0215 -15.0215 -14.6712 -14.6712 -14.6135 -14.6135 -0.5714 -0.5714 -0.2261 -0.2261 2.8881 2.8881 5.2482 5.2482 5.4252 5.4252 7.6760 7.6760 9.6264 9.6264 11.0932 11.0932 11.1885 11.1885 k = 0.3296-0.4115-0.8438 ( 2400 PWs) bands (ev): -33.6941 -33.6941 -15.0215 -15.0215 -14.6713 -14.6713 -14.6136 -14.6136 -0.4935 -0.4935 -0.2982 -0.2982 2.8794 2.8794 5.1844 5.1844 5.4551 5.4551 7.6995 7.6995 9.6583 9.6583 11.1174 11.1174 11.1513 11.1513 k = 0.3356-0.4190-0.8591 ( 2400 PWs) bands (ev): -33.6941 -33.6941 -15.0216 -15.0216 -14.6713 -14.6713 -14.6137 -14.6137 -0.4196 -0.4196 -0.3678 -0.3678 2.8787 2.8787 5.1215 5.1215 5.4819 5.4819 7.7294 7.7294 9.6789 9.6789 11.1171 11.1171 11.1438 11.1438 k = 0.3416-0.4265-0.8745 ( 2400 PWs) bands (ev): -33.6941 -33.6941 -15.0216 -15.0216 -14.6712 -14.6712 -14.6137 -14.6137 -0.4354 -0.4354 -0.3499 -0.3499 2.8863 2.8863 5.0597 5.0597 5.5054 5.5054 7.7656 7.7656 9.6868 9.6868 11.0877 11.0877 11.1715 11.1715 k = 0.3476-0.4340-0.8898 ( 2400 PWs) bands (ev): -33.6941 -33.6941 -15.0215 -15.0215 -14.6711 -14.6711 -14.6136 -14.6136 -0.5003 -0.5003 -0.2852 -0.2852 2.9025 2.9025 4.9993 4.9993 5.5257 5.5257 7.8080 7.8080 9.6812 9.6812 11.0630 11.0630 11.2011 11.2011 k = 0.6524-0.2584-0.7801 ( 2400 PWs) bands (ev): -33.6941 -33.6941 -15.0215 -15.0215 -14.6711 -14.6711 -14.6136 -14.6136 -0.5003 -0.5003 -0.2852 -0.2852 2.9025 2.9025 4.9993 4.9993 5.5257 5.5257 7.8080 7.8080 9.6812 9.6812 11.0630 11.0630 11.2011 11.2011 k = 0.6465-0.2417-0.7801 ( 2396 PWs) bands (ev): -33.6942 -33.6942 -15.0215 -15.0215 -14.6710 -14.6710 -14.6135 -14.6135 -0.5615 -0.5615 -0.2269 -0.2269 2.9270 2.9270 4.9417 4.9417 5.5425 5.5425 7.8554 7.8554 9.6622 9.6622 11.0431 11.0431 11.2317 11.2317 k = 0.6407-0.2250-0.7801 ( 2392 PWs) bands (ev): -33.6942 -33.6942 -15.0214 -15.0214 -14.6708 -14.6708 -14.6132 -14.6132 -0.6203 -0.6203 -0.1737 -0.1737 2.9600 2.9600 4.8859 4.8859 5.5565 5.5565 7.9083 7.9083 9.6304 9.6304 11.0270 11.0270 11.2641 11.2641 k = 0.6348-0.2083-0.7801 ( 2390 PWs) bands (ev): -33.6943 -33.6943 -15.0213 -15.0213 -14.6706 -14.6706 -14.6129 -14.6129 -0.6769 -0.6769 -0.1257 -0.1257 3.0015 3.0015 4.8320 4.8320 5.5678 5.5678 7.9665 7.9665 9.5865 9.5865 11.0136 11.0136 11.2981 11.2981 k = 0.6289-0.1916-0.7801 ( 2400 PWs) bands (ev): -33.6943 -33.6943 -15.0213 -15.0213 -14.6704 -14.6704 -14.6125 -14.6125 -0.7311 -0.7311 -0.0830 -0.0830 3.0514 3.0514 4.7803 4.7803 5.5766 5.5766 8.0297 8.0297 9.5316 9.5316 11.0020 11.0020 11.3337 11.3337 k = 0.6231-0.1750-0.7801 ( 2404 PWs) bands (ev): -33.6944 -33.6944 -15.0213 -15.0213 -14.6703 -14.6703 -14.6120 -14.6120 -0.7829 -0.7829 -0.0455 -0.0455 3.1094 3.1094 4.7309 4.7309 5.5832 5.5832 8.0976 8.0976 9.4669 9.4669 10.9915 10.9915 11.3709 11.3709 k = 0.6172-0.1583-0.7801 ( 2396 PWs) bands (ev): -33.6945 -33.6945 -15.0212 -15.0212 -14.6700 -14.6700 -14.6114 -14.6114 -0.8324 -0.8324 -0.0129 -0.0129 3.1750 3.1750 4.6842 4.6842 5.5878 5.5878 8.1699 8.1699 9.3934 9.3934 10.9815 10.9815 11.4097 11.4097 k = 0.6114-0.1416-0.7801 ( 2396 PWs) bands (ev): -33.6946 -33.6946 -15.0211 -15.0211 -14.6698 -14.6698 -14.6108 -14.6108 -0.8795 -0.8795 0.0150 0.0150 3.2475 3.2475 4.6405 4.6405 5.5907 5.5907 8.2460 8.2460 9.3121 9.3121 10.9716 10.9716 11.4499 11.4499 k = 0.6055-0.1249-0.7801 ( 2398 PWs) bands (ev): -33.6947 -33.6947 -15.0211 -15.0211 -14.6697 -14.6697 -14.6100 -14.6100 -0.9242 -0.9242 0.0384 0.0384 3.3262 3.3262 4.6001 4.6001 5.5920 5.5920 8.3257 8.3257 9.2238 9.2238 10.9616 10.9616 11.4914 11.4914 k = 0.5996-0.1082-0.7801 ( 2398 PWs) bands (ev): -33.6948 -33.6948 -15.0210 -15.0210 -14.6695 -14.6695 -14.6092 -14.6092 -0.9666 -0.9666 0.0578 0.0578 3.4099 3.4099 4.5637 4.5637 5.5921 5.5921 8.4086 8.4086 9.1290 9.1290 10.9516 10.9516 11.4714 11.4714 k = 0.5938-0.0915-0.7801 ( 2400 PWs) bands (ev): -33.6948 -33.6948 -15.0210 -15.0210 -14.6694 -14.6694 -14.6084 -14.6084 -1.0065 -1.0065 0.0736 0.0736 3.4974 3.4974 4.5320 4.5320 5.5912 5.5912 8.4941 8.4941 9.0284 9.0284 10.9414 10.9414 11.3884 11.3884 k = 0.5879-0.0748-0.7801 ( 2400 PWs) bands (ev): -33.6949 -33.6949 -15.0210 -15.0210 -14.6693 -14.6693 -14.6075 -14.6075 -1.0441 -1.0441 0.0862 0.0862 3.5869 3.5869 4.5062 4.5062 5.5894 5.5894 8.5819 8.5819 8.9224 8.9224 10.9312 10.9312 11.2952 11.2952 k = 0.5821-0.0581-0.7801 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0209 -15.0209 -14.6692 -14.6692 -14.6066 -14.6066 -1.0792 -1.0792 0.0961 0.0961 3.6761 3.6761 4.4879 4.4879 5.5869 5.5869 8.6714 8.6714 8.8116 8.8116 10.9211 10.9211 11.1970 11.1970 k = 0.5762-0.0414-0.7801 ( 2390 PWs) bands (ev): -33.6951 -33.6951 -15.0209 -15.0209 -14.6691 -14.6691 -14.6056 -14.6056 -1.1120 -1.1120 0.1035 0.1035 3.7617 3.7617 4.4795 4.4795 5.5840 5.5840 8.6958 8.6958 8.7629 8.7629 10.9111 10.9111 11.0984 11.0984 k = 0.5703-0.0247-0.7801 ( 2390 PWs) bands (ev): -33.6952 -33.6952 -15.0209 -15.0209 -14.6691 -14.6691 -14.6047 -14.6047 -1.1423 -1.1423 0.1089 0.1089 3.8396 3.8396 4.4844 4.4844 5.5807 5.5807 8.5773 8.5773 8.8542 8.8542 10.9009 10.9009 11.0029 11.0029 k = 0.5645-0.0080-0.7801 ( 2384 PWs) bands (ev): -33.6953 -33.6953 -15.0208 -15.0208 -14.6690 -14.6690 -14.6037 -14.6037 -1.1703 -1.1703 0.1127 0.1127 3.9051 3.9051 4.5063 4.5063 5.5773 5.5773 8.4558 8.4558 8.9460 8.9460 10.8861 10.8861 10.9172 10.9172 k = 0.5586 0.0087-0.7801 ( 2386 PWs) bands (ev): -33.6953 -33.6953 -15.0209 -15.0209 -14.6690 -14.6690 -14.6029 -14.6029 -1.1958 -1.1958 0.1152 0.1152 3.9546 3.9546 4.5479 4.5479 5.5737 5.5737 8.3325 8.3325 9.0371 9.0371 10.8218 10.8218 10.8880 10.8880 k = 0.5527 0.0253-0.7801 ( 2384 PWs) bands (ev): -33.6954 -33.6954 -15.0209 -15.0209 -14.6690 -14.6690 -14.6020 -14.6020 -1.2189 -1.2189 0.1166 0.1166 3.9874 3.9874 4.6085 4.6085 5.5702 5.5702 8.2090 8.2090 9.1268 9.1268 10.7455 10.7455 10.8787 10.8787 k = 0.5469 0.0420-0.7801 ( 2382 PWs) bands (ev): -33.6955 -33.6955 -15.0209 -15.0209 -14.6690 -14.6690 -14.6012 -14.6012 -1.2395 -1.2395 0.1172 0.1172 4.0063 4.0063 4.6841 4.6841 5.5669 5.5669 8.0867 8.0867 9.2140 9.2140 10.6761 10.6761 10.8710 10.8710 k = 0.5410 0.0587-0.7801 ( 2388 PWs) bands (ev): -33.6956 -33.6956 -15.0209 -15.0209 -14.6690 -14.6690 -14.6004 -14.6004 -1.2578 -1.2578 0.1172 0.1172 4.0154 4.0154 4.7687 4.7687 5.5638 5.5638 7.9675 7.9675 9.2976 9.2976 10.6147 10.6147 10.8643 10.8643 k = 0.5352 0.0754-0.7801 ( 2390 PWs) bands (ev): -33.6956 -33.6956 -15.0209 -15.0209 -14.6690 -14.6690 -14.5998 -14.5998 -1.2736 -1.2736 0.1168 0.1168 4.0183 4.0183 4.8567 4.8567 5.5609 5.5609 7.8539 7.8539 9.3761 9.3761 10.5616 10.5616 10.8585 10.8585 k = 0.5293 0.0921-0.7801 ( 2388 PWs) bands (ev): -33.6957 -33.6957 -15.0209 -15.0209 -14.6691 -14.6691 -14.5992 -14.5992 -1.2870 -1.2870 0.1163 0.1163 4.0179 4.0179 4.9428 4.9428 5.5584 5.5584 7.7485 7.7485 9.4480 9.4480 10.5168 10.5168 10.8535 10.8535 k = 0.5234 0.1088-0.7801 ( 2386 PWs) bands (ev): -33.6957 -33.6957 -15.0209 -15.0209 -14.6691 -14.6691 -14.5987 -14.5987 -1.2979 -1.2979 0.1157 0.1157 4.0158 4.0158 5.0223 5.0223 5.5563 5.5563 7.6545 7.6545 9.5112 9.5112 10.4803 10.4803 10.8494 10.8494 k = 0.5176 0.1255-0.7801 ( 2384 PWs) bands (ev): -33.6957 -33.6957 -15.0210 -15.0210 -14.6691 -14.6691 -14.5983 -14.5983 -1.3064 -1.3064 0.1151 0.1151 4.0133 4.0133 5.0905 5.0905 5.5546 5.5546 7.5757 7.5757 9.5635 9.5635 10.4521 10.4521 10.8461 10.8461 k = 0.5117 0.1422-0.7801 ( 2382 PWs) bands (ev): -33.6957 -33.6957 -15.0210 -15.0210 -14.6691 -14.6691 -14.5980 -14.5980 -1.3125 -1.3125 0.1146 0.1146 4.0111 4.0111 5.1433 5.1433 5.5534 5.5534 7.5156 7.5156 9.6030 9.6030 10.4319 10.4319 10.8438 10.8438 k = 0.5059 0.1589-0.7801 ( 2382 PWs) bands (ev): -33.6958 -33.6958 -15.0210 -15.0210 -14.6691 -14.6691 -14.5978 -14.5978 -1.3162 -1.3162 0.1143 0.1143 4.0096 4.0096 5.1767 5.1767 5.5527 5.5527 7.4779 7.4779 9.6276 9.6276 10.4199 10.4199 10.8425 10.8425 k = 0.5000 0.1756-0.7801 ( 2384 PWs) bands (ev): -33.6958 -33.6958 -15.0210 -15.0210 -14.6691 -14.6691 -14.5978 -14.5978 -1.3174 -1.3174 0.1141 0.1141 4.0091 4.0091 5.1882 5.1882 5.5524 5.5524 7.4651 7.4651 9.6359 9.6359 10.4159 10.4159 10.8420 10.8420 k = 0.5000 0.1756-0.7801 ( 2384 PWs) bands (ev): -33.6958 -33.6958 -15.0210 -15.0210 -14.6691 -14.6691 -14.5978 -14.5978 -1.3174 -1.3174 0.1141 0.1141 4.0091 4.0091 5.1882 5.1882 5.5524 5.5524 7.4651 7.4651 9.6359 9.6359 10.4159 10.4159 10.8420 10.8420 k = 0.5139 0.1804-0.7701 ( 2382 PWs) bands (ev): -33.6958 -33.6958 -15.0209 -15.0209 -14.6691 -14.6691 -14.5977 -14.5977 -1.3188 -1.3188 0.1158 0.1158 4.0088 4.0088 5.1879 5.1879 5.5534 5.5534 7.4664 7.4664 9.6380 9.6380 10.4045 10.4045 10.8393 10.8393 k = 0.5277 0.1853-0.7602 ( 2379 PWs) bands (ev): -33.6958 -33.6958 -15.0209 -15.0209 -14.6690 -14.6690 -14.5977 -14.5977 -1.3231 -1.3231 0.1209 0.1209 4.0080 4.0080 5.1871 5.1871 5.5562 5.5562 7.4702 7.4702 9.6442 9.6442 10.3715 10.3715 10.8314 10.8314 k = 0.5416 0.1902-0.7502 ( 2381 PWs) bands (ev): -33.6958 -33.6958 -15.0209 -15.0209 -14.6690 -14.6690 -14.5977 -14.5977 -1.3302 -1.3302 0.1293 0.1293 4.0066 4.0066 5.1857 5.1857 5.5610 5.5610 7.4766 7.4766 9.6544 9.6544 10.3203 10.3203 10.8185 10.8185 k = 0.5554 0.1950-0.7402 ( 2384 PWs) bands (ev): -33.6958 -33.6958 -15.0208 -15.0208 -14.6689 -14.6689 -14.5977 -14.5977 -1.3399 -1.3399 0.1408 0.1408 4.0048 4.0048 5.1838 5.1838 5.5676 5.5676 7.4855 7.4855 9.6687 9.6687 10.2547 10.2547 10.8011 10.8011 k = 0.5693 0.1999-0.7302 ( 2383 PWs) bands (ev): -33.6958 -33.6958 -15.0207 -15.0207 -14.6688 -14.6688 -14.5977 -14.5977 -1.3523 -1.3523 0.1555 0.1555 4.0026 4.0026 5.1814 5.1814 5.5761 5.5761 7.4967 7.4967 9.6869 9.6869 10.1784 10.1784 10.7796 10.7796 k = 0.5831 0.2047-0.7203 ( 2383 PWs) bands (ev): -33.6958 -33.6958 -15.0206 -15.0206 -14.6686 -14.6686 -14.5977 -14.5977 -1.3671 -1.3671 0.1731 0.1731 4.0001 4.0001 5.1786 5.1786 5.5863 5.5863 7.5103 7.5103 9.7091 9.7091 10.0945 10.0945 10.7547 10.7547 k = 0.5970 0.2096-0.7103 ( 2384 PWs) bands (ev): -33.6959 -33.6959 -15.0204 -15.0204 -14.6685 -14.6685 -14.5977 -14.5977 -1.3843 -1.3843 0.1934 0.1934 3.9975 3.9975 5.1754 5.1754 5.5984 5.5984 7.5260 7.5260 9.7351 9.7351 10.0051 10.0051 10.7270 10.7270 k = 0.6108 0.2145-0.7003 ( 2384 PWs) bands (ev): -33.6959 -33.6959 -15.0202 -15.0202 -14.6683 -14.6683 -14.5977 -14.5977 -1.4036 -1.4036 0.2164 0.2164 3.9948 3.9948 5.1718 5.1718 5.6121 5.6121 7.5437 7.5437 9.7649 9.7649 9.9120 9.9120 10.6972 10.6972 k = 0.6247 0.2193-0.6904 ( 2388 PWs) bands (ev): -33.6959 -33.6959 -15.0201 -15.0201 -14.6681 -14.6681 -14.5977 -14.5977 -1.4249 -1.4249 0.2418 0.2418 3.9922 3.9922 5.1680 5.1680 5.6274 5.6274 7.5633 7.5633 9.7975 9.7975 9.8169 9.8169 10.6660 10.6660 k = 0.6385 0.2242-0.6804 ( 2388 PWs) bands (ev): -33.6960 -33.6960 -15.0199 -15.0199 -14.6679 -14.6679 -14.5976 -14.5976 -1.4480 -1.4480 0.2694 0.2694 3.9898 3.9898 5.1639 5.1639 5.6444 5.6444 7.5846 7.5846 9.7184 9.7184 9.8354 9.8354 10.6341 10.6341 k = 0.6524 0.2291-0.6704 ( 2386 PWs) bands (ev): -33.6960 -33.6960 -15.0196 -15.0196 -14.6676 -14.6676 -14.5976 -14.5976 -1.4728 -1.4728 0.2990 0.2990 3.9879 3.9879 5.1597 5.1597 5.6628 5.6628 7.6074 7.6074 9.6200 9.6200 9.8756 9.8756 10.6024 10.6024 k = 0.6524 0.2291-0.6704 ( 2386 PWs) bands (ev): -33.6960 -33.6960 -15.0196 -15.0196 -14.6676 -14.6676 -14.5976 -14.5976 -1.4728 -1.4728 0.2990 0.2990 3.9879 3.9879 5.1597 5.1597 5.6628 5.6628 7.6074 7.6074 9.6200 9.6200 9.8756 9.8756 10.6024 10.6024 k = 0.6489 0.2279-0.6527 ( 2393 PWs) bands (ev): -33.6962 -33.6962 -15.0190 -15.0190 -14.6669 -14.6669 -14.5977 -14.5977 -1.5292 -1.5292 0.3794 0.3794 3.9230 3.9230 5.1708 5.1708 5.7050 5.7050 7.6282 7.6282 9.6504 9.6504 9.8733 9.8733 10.5957 10.5957 k = 0.6455 0.2266-0.6349 ( 2397 PWs) bands (ev): -33.6963 -33.6963 -15.0182 -15.0182 -14.6660 -14.6660 -14.5977 -14.5977 -1.5928 -1.5928 0.4709 0.4709 3.8548 3.8548 5.1840 5.1840 5.7524 5.7524 7.6502 7.6502 9.6806 9.6806 9.8720 9.8720 10.5863 10.5863 k = 0.6420 0.2254-0.6172 ( 2395 PWs) bands (ev): -33.6965 -33.6965 -15.0173 -15.0173 -14.6649 -14.6649 -14.5978 -14.5978 -1.6616 -1.6616 0.5712 0.5712 3.7844 3.7844 5.1993 5.1993 5.8041 5.8041 7.6736 7.6736 9.7101 9.7101 9.8717 9.8717 10.5745 10.5745 k = 0.6385 0.2242-0.5995 ( 2393 PWs) bands (ev): -33.6967 -33.6967 -15.0162 -15.0162 -14.6637 -14.6637 -14.5978 -14.5978 -1.7340 -1.7340 0.6787 0.6787 3.7128 3.7128 5.2167 5.2167 5.8596 5.8596 7.6984 7.6984 9.7380 9.7380 9.8723 9.8723 10.5609 10.5609 k = 0.6351 0.2230-0.5818 ( 2393 PWs) bands (ev): -33.6969 -33.6969 -15.0150 -15.0150 -14.6623 -14.6623 -14.5978 -14.5978 -1.8088 -1.8088 0.7919 0.7919 3.6407 3.6407 5.2361 5.2361 5.9182 5.9182 7.7244 7.7244 9.7634 9.7634 9.8736 9.8736 10.5468 10.5468 k = 0.6316 0.2218-0.5640 ( 2393 PWs) bands (ev): -33.6972 -33.6972 -15.0137 -15.0137 -14.6608 -14.6608 -14.5979 -14.5979 -1.8850 -1.8850 0.9095 0.9095 3.5690 3.5690 5.2577 5.2577 5.9796 5.9796 7.7518 7.7518 9.7850 9.7850 9.8756 9.8756 10.5335 10.5335 k = 0.6281 0.2206-0.5463 ( 2392 PWs) bands (ev): -33.6975 -33.6975 -15.0123 -15.0123 -14.6591 -14.6591 -14.5978 -14.5978 -1.9617 -1.9617 1.0305 1.0305 3.4984 3.4984 5.2813 5.2813 6.0433 6.0433 7.7804 7.7804 9.8015 9.8015 9.8781 9.8781 10.5228 10.5228 k = 0.6247 0.2193-0.5286 ( 2386 PWs) bands (ev): -33.6978 -33.6978 -15.0108 -15.0108 -14.6573 -14.6573 -14.5978 -14.5978 -2.0385 -2.0385 1.1538 1.1538 3.4299 3.4299 5.3070 5.3070 6.1091 6.1091 7.8103 7.8103 9.8113 9.8113 9.8810 9.8810 10.5167 10.5167 k = 0.6212 0.2181-0.5108 ( 2382 PWs) bands (ev): -33.6981 -33.6981 -15.0092 -15.0092 -14.6553 -14.6553 -14.5977 -14.5977 -2.1149 -2.1149 1.2782 1.2782 3.3643 3.3643 5.3347 5.3347 6.1768 6.1768 7.8412 7.8412 9.8132 9.8132 9.8840 9.8840 10.5168 10.5168 k = 0.6177 0.2169-0.4931 ( 2382 PWs) bands (ev): -33.6984 -33.6984 -15.0075 -15.0075 -14.6533 -14.6533 -14.5977 -14.5977 -2.1905 -2.1905 1.4026 1.4026 3.3028 3.3028 5.3643 5.3643 6.2461 6.2461 7.8733 7.8733 9.8064 9.8064 9.8871 9.8871 10.5244 10.5244 k = 0.6143 0.2157-0.4754 ( 2383 PWs) bands (ev): -33.6988 -33.6988 -15.0058 -15.0058 -14.6511 -14.6511 -14.5976 -14.5976 -2.2651 -2.2651 1.5254 1.5254 3.2470 3.2470 5.3960 5.3960 6.3170 6.3170 7.9063 7.9063 9.7908 9.7908 9.8901 9.8901 10.5400 10.5400 k = 0.6108 0.2145-0.4576 ( 2389 PWs) bands (ev): -33.6992 -33.6992 -15.0041 -15.0041 -14.6489 -14.6489 -14.5975 -14.5975 -2.3384 -2.3384 1.6446 1.6446 3.1986 3.1986 5.4295 5.4295 6.3893 6.3893 7.9401 7.9401 9.7671 9.7671 9.8927 9.8927 10.5634 10.5634 k = 0.6074 0.2133-0.4399 ( 2384 PWs) bands (ev): -33.6995 -33.6995 -15.0022 -15.0022 -14.6465 -14.6465 -14.5973 -14.5973 -2.4102 -2.4102 1.7575 1.7575 3.1604 3.1604 5.4650 5.4650 6.4630 6.4630 7.9746 7.9746 9.7363 9.7363 9.8947 9.8947 10.5937 10.5937 k = 0.6039 0.2120-0.4222 ( 2382 PWs) bands (ev): -33.6999 -33.6999 -15.0004 -15.0004 -14.6440 -14.6440 -14.5971 -14.5971 -2.4804 -2.4804 1.8608 1.8608 3.1357 3.1357 5.5023 5.5023 6.5378 6.5378 8.0097 8.0097 9.7000 9.7000 9.8959 9.8959 10.6298 10.6298 k = 0.6004 0.2108-0.4045 ( 2388 PWs) bands (ev): -33.7004 -33.7004 -14.9985 -14.9985 -14.6416 -14.6416 -14.5969 -14.5969 -2.5488 -2.5488 1.9501 1.9501 3.1288 3.1288 5.5414 5.5414 6.6137 6.6137 8.0451 8.0451 9.6597 9.6597 9.8960 9.8960 10.6705 10.6705 k = 0.5970 0.2096-0.3867 ( 2384 PWs) bands (ev): -33.7008 -33.7008 -14.9966 -14.9966 -14.6390 -14.6390 -14.5965 -14.5965 -2.6154 -2.6154 2.0210 2.0210 3.1441 3.1441 5.5823 5.5823 6.6907 6.6907 8.0807 8.0807 9.6165 9.6165 9.8948 9.8948 10.7147 10.7147 k = 0.5935 0.2084-0.3690 ( 2377 PWs) bands (ev): -33.7012 -33.7012 -14.9947 -14.9947 -14.6364 -14.6364 -14.5961 -14.5961 -2.6801 -2.6801 2.0703 2.0703 3.1848 3.1848 5.6248 5.6248 6.7687 6.7687 8.1162 8.1162 9.5719 9.5719 9.8919 9.8919 10.7614 10.7614 k = 0.5900 0.2072-0.3513 ( 2384 PWs) bands (ev): -33.7016 -33.7016 -14.9929 -14.9929 -14.6339 -14.6339 -14.5957 -14.5957 -2.7427 -2.7427 2.0974 2.0974 3.2514 3.2514 5.6691 5.6691 6.8477 6.8477 8.1513 8.1513 9.5267 9.5267 9.8870 9.8870 10.8096 10.8096 k = 0.5866 0.2060-0.3335 ( 2384 PWs) bands (ev): -33.7021 -33.7021 -14.9910 -14.9910 -14.6314 -14.6314 -14.5952 -14.5952 -2.8033 -2.8033 2.1046 2.1046 3.3417 3.3417 5.7148 5.7148 6.9275 6.9275 8.1855 8.1855 9.4819 9.4819 9.8798 9.8798 10.8584 10.8584 k = 0.5831 0.2047-0.3158 ( 2385 PWs) bands (ev): -33.7025 -33.7025 -14.9892 -14.9892 -14.6289 -14.6289 -14.5945 -14.5945 -2.8618 -2.8618 2.0958 2.0958 3.4515 3.4515 5.7621 5.7621 7.0081 7.0081 8.2186 8.2186 9.4385 9.4385 9.8701 9.8701 10.9068 10.9068 k = 0.5797 0.2035-0.2981 ( 2390 PWs) bands (ev): -33.7030 -33.7030 -14.9874 -14.9874 -14.6265 -14.6265 -14.5938 -14.5938 -2.9181 -2.9181 2.0756 2.0756 3.5765 3.5765 5.8107 5.8107 7.0894 7.0894 8.2498 8.2498 9.3973 9.3973 9.8574 9.8574 10.9538 10.9538 k = 0.5762 0.2023-0.2804 ( 2392 PWs) bands (ev): -33.7034 -33.7034 -14.9857 -14.9857 -14.6242 -14.6242 -14.5929 -14.5929 -2.9721 -2.9721 2.0474 2.0474 3.7129 3.7129 5.8606 5.8606 7.1714 7.1714 8.2788 8.2788 9.3589 9.3589 9.8418 9.8418 10.9979 10.9979 k = 0.5727 0.2011-0.2626 ( 2388 PWs) bands (ev): -33.7038 -33.7038 -14.9840 -14.9840 -14.6220 -14.6220 -14.5918 -14.5918 -3.0240 -3.0240 2.0141 2.0141 3.8578 3.8578 5.9117 5.9117 7.2540 7.2540 8.3048 8.3048 9.3242 9.3242 9.8229 9.8229 11.0306 11.0336 k = 0.5693 0.1999-0.2449 ( 2384 PWs) bands (ev): -33.7043 -33.7043 -14.9823 -14.9823 -14.6199 -14.6199 -14.5907 -14.5907 -3.0735 -3.0735 1.9777 1.9777 4.0092 4.0092 5.9639 5.9639 7.3371 7.3371 8.3270 8.3270 9.2940 9.2940 9.8006 9.8006 10.9937 10.9938 k = 0.5658 0.1987-0.2272 ( 2384 PWs) bands (ev): -33.7047 -33.7047 -14.9807 -14.9807 -14.6180 -14.6180 -14.5893 -14.5893 -3.1208 -3.1208 1.9397 1.9397 4.1655 4.1655 6.0169 6.0169 7.4205 7.4205 8.3448 8.3448 9.2688 9.2688 9.7750 9.7750 10.9582 10.9582 k = 0.5623 0.1975-0.2094 ( 2392 PWs) bands (ev): -33.7051 -33.7051 -14.9792 -14.9792 -14.6164 -14.6164 -14.5879 -14.5879 -3.1657 -3.1657 1.9010 1.9010 4.3255 4.3255 6.0706 6.0706 7.5041 7.5041 8.3574 8.3574 9.2491 9.2491 9.7460 9.7460 10.9250 10.9250 k = 0.5589 0.1962-0.1917 ( 2390 PWs) bands (ev): -33.7055 -33.7055 -14.9778 -14.9778 -14.6148 -14.6148 -14.5863 -14.5863 -3.2083 -3.2083 1.8625 1.8625 4.4883 4.4883 6.1249 6.1249 7.5879 7.5879 8.3645 8.3645 9.2353 9.2353 9.7138 9.7138 10.8939 10.8939 k = 0.5554 0.1950-0.1740 ( 2390 PWs) bands (ev): -33.7059 -33.7059 -14.9764 -14.9764 -14.6135 -14.6135 -14.5845 -14.5845 -3.2486 -3.2486 1.8248 1.8248 4.6530 4.6530 6.1795 6.1795 7.6716 7.6716 8.3656 8.3656 9.2271 9.2271 9.6787 9.6787 10.8648 10.8648 k = 0.5519 0.1938-0.1562 ( 2390 PWs) bands (ev): -33.7063 -33.7063 -14.9751 -14.9751 -14.6124 -14.6124 -14.5827 -14.5827 -3.2864 -3.2864 1.7881 1.7881 4.8192 4.8192 6.2342 6.2342 7.7549 7.7549 8.3608 8.3608 9.2241 9.2241 9.6410 9.6410 10.8375 10.8375 k = 0.5485 0.1926-0.1385 ( 2398 PWs) bands (ev): -33.7066 -33.7066 -14.9739 -14.9739 -14.6114 -14.6114 -14.5809 -14.5809 -3.3219 -3.3219 1.7530 1.7530 4.9861 4.9861 6.2887 6.2887 7.8377 7.8377 8.3503 8.3503 9.2256 9.2256 9.6010 9.6010 10.8117 10.8118 k = 0.5450 0.1914-0.1208 ( 2398 PWs) bands (ev): -33.7070 -33.7070 -14.9727 -14.9727 -14.6105 -14.6105 -14.5791 -14.5791 -3.3550 -3.3550 1.7195 1.7195 5.1532 5.1532 6.3427 6.3427 7.9194 7.9194 8.3348 8.3348 9.2304 9.2304 9.5593 9.5593 10.7874 10.7874 k = 0.5416 0.1902-0.1031 ( 2400 PWs) bands (ev): -33.7073 -33.7073 -14.9717 -14.9717 -14.6097 -14.6097 -14.5772 -14.5772 -3.3856 -3.3856 1.6880 1.6880 5.3198 5.3198 6.3958 6.3958 7.9992 7.9992 8.3152 8.3152 9.2371 9.2371 9.5163 9.5163 10.7661 10.7708 k = 0.5381 0.1889-0.0853 ( 2402 PWs) bands (ev): -33.7076 -33.7076 -14.9707 -14.9707 -14.6091 -14.6091 -14.5754 -14.5754 -3.4138 -3.4138 1.6586 1.6586 5.4854 5.4854 6.4477 6.4477 8.0753 8.0753 8.2936 8.2936 9.2443 9.2443 9.4727 9.4727 10.7046 10.7046 k = 0.5346 0.1877-0.0676 ( 2400 PWs) bands (ev): -33.7079 -33.7079 -14.9698 -14.9698 -14.6086 -14.6086 -14.5736 -14.5736 -3.4396 -3.4396 1.6313 1.6313 5.6490 5.6490 6.4979 6.4979 8.1407 8.1407 8.2770 8.2770 9.2506 9.2506 9.4291 9.4291 10.6266 10.6266 k = 0.5312 0.1865-0.0499 ( 2402 PWs) bands (ev): -33.7081 -33.7081 -14.9690 -14.9690 -14.6081 -14.6081 -14.5720 -14.5720 -3.4630 -3.4630 1.6065 1.6065 5.8100 5.8100 6.5460 6.5460 8.1697 8.1697 8.2909 8.2909 9.2545 9.2545 9.3862 9.3862 10.5456 10.5456 k = 0.5277 0.1853-0.0321 ( 2404 PWs) bands (ev): -33.7083 -33.7083 -14.9683 -14.9683 -14.6077 -14.6077 -14.5705 -14.5705 -3.4839 -3.4839 1.5840 1.5840 5.9671 5.9671 6.5913 6.5913 8.1521 8.1521 8.3453 8.3453 9.2549 9.2549 9.3448 9.3448 10.4626 10.4626 k = 0.5242 0.1841-0.0144 ( 2404 PWs) bands (ev): -33.7086 -33.7086 -14.9676 -14.9676 -14.6073 -14.6073 -14.5691 -14.5691 -3.5024 -3.5024 1.5640 1.5640 6.1190 6.1190 6.6334 6.6334 8.1160 8.1160 8.4116 8.4116 9.2510 9.2510 9.3057 9.3057 10.3799 10.3799 k = 0.5208 0.1829 0.0033 ( 2402 PWs) bands (ev): -33.7087 -33.7087 -14.9671 -14.9671 -14.6070 -14.6070 -14.5678 -14.5678 -3.5184 -3.5184 1.5466 1.5466 6.2639 6.2639 6.6717 6.6717 8.0728 8.0728 8.4783 8.4783 9.2422 9.2422 9.2697 9.2697 10.3005 10.3005 k = 0.5173 0.1816 0.0211 ( 2404 PWs) bands (ev): -33.7089 -33.7089 -14.9666 -14.9666 -14.6068 -14.6068 -14.5667 -14.5667 -3.5320 -3.5320 1.5318 1.5318 6.3994 6.3994 6.7056 6.7056 8.0257 8.0257 8.5419 8.5419 9.2285 9.2285 9.2377 9.2377 10.2274 10.2274 k = 0.5139 0.1804 0.0388 ( 2396 PWs) bands (ev): -33.7090 -33.7090 -14.9662 -14.9662 -14.6066 -14.6066 -14.5658 -14.5658 -3.5431 -3.5431 1.5196 1.5196 6.5223 6.5223 6.7345 6.7345 7.9772 7.9772 8.6003 8.6003 9.2084 9.2084 9.2132 9.2132 10.1637 10.1637 k = 0.5104 0.1792 0.0565 ( 2394 PWs) bands (ev): -33.7091 -33.7091 -14.9659 -14.9659 -14.6064 -14.6064 -14.5651 -14.5651 -3.5517 -3.5517 1.5101 1.5101 6.6279 6.6279 6.7582 6.7582 7.9305 7.9305 8.6511 8.6511 9.1865 9.1865 9.1939 9.1939 10.1118 10.1118 k = 0.5069 0.1780 0.0742 ( 2396 PWs) bands (ev): -33.7092 -33.7092 -14.9657 -14.9657 -14.6063 -14.6063 -14.5646 -14.5646 -3.5579 -3.5579 1.5033 1.5033 6.7096 6.7096 6.7770 6.7770 7.8903 7.8903 8.6915 8.6915 9.1698 9.1698 9.1764 9.1764 10.0735 10.0735 k = 0.5035 0.1768 0.0920 ( 2394 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6062 -14.6062 -14.5643 -14.5643 -3.5616 -3.5616 1.4992 1.4992 6.7578 6.7578 6.7934 6.7934 7.8624 7.8624 8.7180 8.7180 9.1589 9.1589 9.1642 9.1642 10.0500 10.0500 k = 0.5000 0.1756 0.1097 ( 2398 PWs) bands (ev): -33.7092 -33.7092 -14.9655 -14.9655 -14.6063 -14.6063 -14.5642 -14.5642 -3.5628 -3.5628 1.4978 1.4978 6.7707 6.7707 6.8030 6.8030 7.8523 7.8523 8.7273 8.7273 9.1548 9.1548 9.1600 9.1600 10.0421 10.0421 k = 0.5000-0.6242-0.3901 ( 2408 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5960 -14.5960 -1.5120 -1.5120 0.2061 0.2061 4.9274 4.9274 4.9955 4.9955 5.5984 5.5984 7.3477 7.3477 8.2165 8.2165 10.8633 10.8633 11.4415 11.4415 k = 0.5145-0.6158-0.3848 ( 2409 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5960 -14.5960 -1.5117 -1.5117 0.2062 0.2062 4.9222 4.9222 4.9960 4.9960 5.5992 5.5992 7.3519 7.3519 8.2185 8.2185 10.8542 10.8542 11.4132 11.4133 k = 0.5290-0.6075-0.3796 ( 2407 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6686 -14.6686 -14.5960 -14.5960 -1.5108 -1.5108 0.2066 0.2066 4.9070 4.9070 4.9975 4.9975 5.6016 5.6016 7.3643 7.3643 8.2246 8.2246 10.8291 10.8291 11.3454 11.3454 k = 0.5435-0.5991-0.3744 ( 2407 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6685 -14.6685 -14.5961 -14.5961 -1.5093 -1.5093 0.2072 0.2072 4.8824 4.8824 5.0000 5.0000 5.6052 5.6052 7.3841 7.3841 8.2351 8.2351 10.7932 10.7932 11.2600 11.2600 k = 0.5580-0.5908-0.3692 ( 2406 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6685 -14.6685 -14.5961 -14.5961 -1.5072 -1.5072 0.2081 0.2081 4.8496 4.8496 5.0035 5.0035 5.6096 5.6096 7.4102 7.4102 8.2505 8.2505 10.7516 10.7516 11.1680 11.1680 k = 0.5726-0.5824-0.3639 ( 2405 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6685 -14.6685 -14.5961 -14.5961 -1.5047 -1.5047 0.2092 0.2092 4.8097 4.8097 5.0079 5.0079 5.6143 5.6143 7.4410 7.4410 8.2714 8.2714 10.7081 10.7081 11.0737 11.0737 k = 0.5871-0.5740-0.3587 ( 2402 PWs) bands (ev): -33.6958 -33.6958 -15.0204 -15.0204 -14.6685 -14.6685 -14.5962 -14.5962 -1.5017 -1.5017 0.2107 0.2107 4.7640 4.7640 5.0133 5.0133 5.6191 5.6191 7.4748 7.4748 8.2986 8.2986 10.6656 10.6656 10.9794 10.9794 k = 0.6016-0.5657-0.3535 ( 2396 PWs) bands (ev): -33.6958 -33.6958 -15.0203 -15.0203 -14.6685 -14.6685 -14.5962 -14.5962 -1.4984 -1.4984 0.2126 0.2126 4.7138 4.7138 5.0195 5.0195 5.6237 5.6237 7.5095 7.5095 8.3331 8.3331 10.6256 10.6256 10.8861 10.8861 k = 0.6161-0.5573-0.3483 ( 2386 PWs) bands (ev): -33.6958 -33.6958 -15.0203 -15.0203 -14.6684 -14.6684 -14.5963 -14.5963 -1.4948 -1.4948 0.2148 0.2148 4.6601 4.6601 5.0265 5.0265 5.6280 5.6280 7.5431 7.5431 8.3759 8.3759 10.5895 10.5895 10.7944 10.7944 k = 0.6306-0.5490-0.3430 ( 2387 PWs) bands (ev): -33.6958 -33.6958 -15.0203 -15.0203 -14.6684 -14.6684 -14.5964 -14.5964 -1.4909 -1.4909 0.2174 0.2174 4.6041 4.6041 5.0344 5.0344 5.6318 5.6318 7.5740 7.5740 8.4276 8.4276 10.5580 10.5580 10.7049 10.7049 k = 0.6451-0.5406-0.3378 ( 2387 PWs) bands (ev): -33.6958 -33.6958 -15.0202 -15.0202 -14.6683 -14.6683 -14.5965 -14.5965 -1.4870 -1.4870 0.2206 0.2206 4.5465 4.5465 5.0429 5.0429 5.6351 5.6351 7.6006 7.6006 8.4888 8.4888 10.5316 10.5316 10.6178 10.6178 k = 0.6596-0.5322-0.3326 ( 2387 PWs) bands (ev): -33.6959 -33.6959 -15.0202 -15.0202 -14.6683 -14.6683 -14.5966 -14.5966 -1.4831 -1.4831 0.2242 0.2242 4.4883 4.4883 5.0521 5.0521 5.6381 5.6381 7.6222 7.6222 8.5594 8.5594 10.5096 10.5096 10.5347 10.5347 k = 0.6741-0.5239-0.3274 ( 2391 PWs) bands (ev): -33.6959 -33.6959 -15.0202 -15.0202 -14.6683 -14.6683 -14.5967 -14.5967 -1.4794 -1.4794 0.2284 0.2284 4.4300 4.4300 5.0618 5.0618 5.6408 5.6408 7.6384 7.6384 8.6391 8.6391 10.4501 10.4501 10.4978 10.4978 k = 0.6887-0.5155-0.3221 ( 2389 PWs) bands (ev): -33.6959 -33.6959 -15.0201 -15.0201 -14.6682 -14.6682 -14.5968 -14.5968 -1.4758 -1.4758 0.2332 0.2332 4.3723 4.3723 5.0720 5.0720 5.6432 5.6432 7.6493 7.6493 8.7272 8.7272 10.3720 10.3720 10.4884 10.4884 k = 0.7032-0.5072-0.3169 ( 2391 PWs) bands (ev): -33.6959 -33.6959 -15.0201 -15.0201 -14.6682 -14.6682 -14.5969 -14.5969 -1.4727 -1.4727 0.2386 0.2386 4.3158 4.3158 5.0826 5.0826 5.6455 5.6455 7.6552 7.6552 8.8227 8.8227 10.2969 10.2969 10.4852 10.4852 k = 0.7177-0.4988-0.3117 ( 2389 PWs) bands (ev): -33.6959 -33.6959 -15.0201 -15.0201 -14.6681 -14.6681 -14.5970 -14.5970 -1.4702 -1.4702 0.2448 0.2448 4.2609 4.2609 5.0936 5.0936 5.6476 5.6476 7.6568 7.6568 8.9247 8.9247 10.2251 10.2251 10.4877 10.4877 k = 0.7322-0.4904-0.3065 ( 2387 PWs) bands (ev): -33.6959 -33.6959 -15.0200 -15.0200 -14.6680 -14.6680 -14.5971 -14.5971 -1.4682 -1.4682 0.2518 0.2518 4.2082 4.2082 5.1047 5.1047 5.6498 5.6498 7.6546 7.6546 9.0322 9.0322 10.1569 10.1569 10.4956 10.4956 k = 0.7467-0.4821-0.3012 ( 2391 PWs) bands (ev): -33.6959 -33.6959 -15.0200 -15.0200 -14.6680 -14.6680 -14.5973 -14.5973 -1.4671 -1.4671 0.2595 0.2595 4.1579 4.1579 5.1159 5.1159 5.6520 5.6520 7.6492 7.6492 9.1443 9.1443 10.0924 10.0924 10.5087 10.5087 k = 0.7612-0.4737-0.2960 ( 2388 PWs) bands (ev): -33.6960 -33.6960 -15.0199 -15.0199 -14.6679 -14.6679 -14.5973 -14.5973 -1.4669 -1.4669 0.2681 0.2681 4.1104 4.1104 5.1271 5.1271 5.6544 5.6544 7.6413 7.6413 9.2599 9.2599 10.0319 10.0319 10.5264 10.5264 k = 0.7757-0.4654-0.2908 ( 2392 PWs) bands (ev): -33.6960 -33.6960 -15.0198 -15.0198 -14.6678 -14.6678 -14.5975 -14.5975 -1.4677 -1.4677 0.2775 0.2775 4.0660 4.0660 5.1383 5.1383 5.6569 5.6569 7.6313 7.6313 9.3784 9.3784 9.9755 9.9755 10.5483 10.5483 k = 0.7902-0.4570-0.2856 ( 2388 PWs) bands (ev): -33.6960 -33.6960 -15.0197 -15.0197 -14.6677 -14.6677 -14.5975 -14.5975 -1.4696 -1.4696 0.2878 0.2878 4.0251 4.0251 5.1492 5.1492 5.6597 5.6597 7.6199 7.6199 9.4987 9.4987 9.9233 9.9233 10.5738 10.5738 k = 0.8048-0.4486-0.2804 ( 2386 PWs) bands (ev): -33.6960 -33.6960 -15.0196 -15.0196 -14.6676 -14.6676 -14.5976 -14.5976 -1.4728 -1.4728 0.2990 0.2990 3.9879 3.9879 5.1597 5.1597 5.6628 5.6628 7.6074 7.6074 9.6200 9.6200 9.8756 9.8756 10.6024 10.6024 Writing output data file CaSi2.save init_run : 0.26s CPU 0.66s WALL ( 1 calls) electrons : 115.84s CPU 119.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 115.83s CPU 119.13s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s 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 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 332 calls) cegterg : 109.14s CPU 110.60s WALL ( 774 calls) Called by sum_band: Called by *egterg: h_psi : 69.48s CPU 70.68s WALL ( 12847 calls) s_psi : 2.59s CPU 2.55s WALL ( 12847 calls) g_psi : 0.13s CPU 0.12s WALL ( 11741 calls) cdiaghg : 35.89s CPU 36.11s WALL ( 12073 calls) cegterg:over : 2.16s CPU 2.35s WALL ( 11741 calls) cegterg:upda : 1.75s CPU 1.82s WALL ( 11741 calls) cegterg:last : 0.98s CPU 0.94s WALL ( 1995 calls) cdiaghg:chol : 1.90s CPU 1.84s WALL ( 12073 calls) cdiaghg:inve : 0.55s CPU 0.62s WALL ( 12073 calls) cdiaghg:para : 2.42s CPU 2.32s WALL ( 24146 calls) Called by h_psi: h_psi:vloc : 63.92s CPU 65.08s WALL ( 12847 calls) h_psi:vnl : 5.52s CPU 5.53s WALL ( 12847 calls) add_vuspsi : 3.13s CPU 3.11s WALL ( 12847 calls) General routines calbec : 2.34s CPU 2.39s WALL ( 12847 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 59.75s CPU 60.85s WALL ( 612680 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.19s WALL ( 664 calls) Parallel routines fft_scatter : 18.39s CPU 18.97s WALL ( 612703 calls) PWSCF : 2m 4.11s CPU 2m31.82s WALL This run was terminated on: 16:34:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=