Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:53 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: ./KScS2.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 88 44 13 2319 829 134 Max 89 45 14 2322 849 135 Sum 3175 1619 471 83523 30279 4827 bravais-lattice index = 14 lattice parameter (alat) = 14.2987 a.u. unit-cell volume = 614.3734 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.298746 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.873189 celldm(5)= 0.873189 celldm(6)= 0.873189 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.873189 0.487383 0.000000 ) a(3) = ( 0.873189 0.227194 0.431190 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.791588 -1.081080 ) b(2) = ( 0.000000 2.051776 -1.081080 ) b(3) = ( 0.000000 0.000000 2.319164 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 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= 317 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0102041 -0.0182815 -0.0110314), wk = 0.0031546 k( 3) = ( 0.0204082 -0.0365630 -0.0220629), wk = 0.0031546 k( 4) = ( 0.0306122 -0.0548445 -0.0330943), wk = 0.0031546 k( 5) = ( 0.0408163 -0.0731260 -0.0441257), wk = 0.0031546 k( 6) = ( 0.0510204 -0.0914075 -0.0551572), wk = 0.0031546 k( 7) = ( 0.0612245 -0.1096890 -0.0661886), wk = 0.0031546 k( 8) = ( 0.0714286 -0.1279705 -0.0772200), wk = 0.0031546 k( 9) = ( 0.0816327 -0.1462520 -0.0882514), wk = 0.0031546 k( 10) = ( 0.0918367 -0.1645335 -0.0992829), wk = 0.0031546 k( 11) = ( 0.1020408 -0.1828151 -0.1103143), wk = 0.0031546 k( 12) = ( 0.1122449 -0.2010966 -0.1213457), wk = 0.0031546 k( 13) = ( 0.1224490 -0.2193781 -0.1323772), wk = 0.0031546 k( 14) = ( 0.1326531 -0.2376596 -0.1434086), wk = 0.0031546 k( 15) = ( 0.1428571 -0.2559411 -0.1544400), wk = 0.0031546 k( 16) = ( 0.1530612 -0.2742226 -0.1654715), wk = 0.0031546 k( 17) = ( 0.1632653 -0.2925041 -0.1765029), wk = 0.0031546 k( 18) = ( 0.1734694 -0.3107856 -0.1875343), wk = 0.0031546 k( 19) = ( 0.1836735 -0.3290671 -0.1985658), wk = 0.0031546 k( 20) = ( 0.1938776 -0.3473486 -0.2095972), wk = 0.0031546 k( 21) = ( 0.2040816 -0.3656301 -0.2206286), wk = 0.0031546 k( 22) = ( 0.2142857 -0.3839116 -0.2316601), wk = 0.0031546 k( 23) = ( 0.2244898 -0.4021931 -0.2426915), wk = 0.0031546 k( 24) = ( 0.2346939 -0.4204746 -0.2537229), wk = 0.0031546 k( 25) = ( 0.2448980 -0.4387561 -0.2647544), wk = 0.0031546 k( 26) = ( 0.2551020 -0.4570376 -0.2757858), wk = 0.0031546 k( 27) = ( 0.2653061 -0.4753191 -0.2868172), wk = 0.0031546 k( 28) = ( 0.2755102 -0.4936006 -0.2978486), wk = 0.0031546 k( 29) = ( 0.2857143 -0.5118822 -0.3088801), wk = 0.0031546 k( 30) = ( 0.2959184 -0.5301637 -0.3199115), wk = 0.0031546 k( 31) = ( 0.3061224 -0.5484452 -0.3309429), wk = 0.0031546 k( 32) = ( 0.3163265 -0.5667267 -0.3419744), wk = 0.0031546 k( 33) = ( 0.3265306 -0.5850082 -0.3530058), wk = 0.0031546 k( 34) = ( 0.3367347 -0.6032897 -0.3640372), wk = 0.0031546 k( 35) = ( 0.3469388 -0.6215712 -0.3750687), wk = 0.0031546 k( 36) = ( 0.3571429 -0.6398527 -0.3861001), wk = 0.0031546 k( 37) = ( 0.3673469 -0.6581342 -0.3971315), wk = 0.0031546 k( 38) = ( 0.3775510 -0.6764157 -0.4081630), wk = 0.0031546 k( 39) = ( 0.3877551 -0.6946972 -0.4191944), wk = 0.0031546 k( 40) = ( 0.3979592 -0.7129787 -0.4302258), wk = 0.0031546 k( 41) = ( 0.4081633 -0.7312602 -0.4412573), wk = 0.0031546 k( 42) = ( 0.4183674 -0.7495417 -0.4522887), wk = 0.0031546 k( 43) = ( 0.4285714 -0.7678232 -0.4633201), wk = 0.0031546 k( 44) = ( 0.4387755 -0.7861047 -0.4743516), wk = 0.0031546 k( 45) = ( 0.4489796 -0.8043862 -0.4853830), wk = 0.0031546 k( 46) = ( 0.4591837 -0.8226677 -0.4964144), wk = 0.0031546 k( 47) = ( 0.4693878 -0.8409493 -0.5074459), wk = 0.0031546 k( 48) = ( 0.4795918 -0.8592308 -0.5184773), wk = 0.0031546 k( 49) = ( 0.4897959 -0.8775123 -0.5295087), wk = 0.0031546 k( 50) = ( 0.5000000 -0.8957938 -0.5405401), wk = 0.0031546 k( 51) = ( 0.5000000 -0.8957938 -0.5405401), wk = 0.0031546 k( 52) = ( 0.5000000 -0.8837440 -0.5605092), wk = 0.0031546 k( 53) = ( 0.5000000 -0.8716943 -0.5804783), wk = 0.0031546 k( 54) = ( 0.5000000 -0.8596445 -0.6004474), wk = 0.0031546 k( 55) = ( 0.5000000 -0.8475947 -0.6204165), wk = 0.0031546 k( 56) = ( 0.5000000 -0.8355450 -0.6403856), wk = 0.0031546 k( 57) = ( 0.5000000 -0.8234952 -0.6603547), wk = 0.0031546 k( 58) = ( 0.5000000 -0.8114455 -0.6803238), wk = 0.0031546 k( 59) = ( 0.5000000 -0.7993957 -0.7002929), wk = 0.0031546 k( 60) = ( 0.5000000 -0.7873460 -0.7202619), wk = 0.0031546 k( 61) = ( 0.5000000 -0.7752962 -0.7402310), wk = 0.0031546 k( 62) = ( 0.5000000 -0.7632465 -0.7602001), wk = 0.0031546 k( 63) = ( 0.5000000 -0.7511967 -0.7801692), wk = 0.0031546 k( 64) = ( 0.5000000 -0.7391470 -0.8001383), wk = 0.0031546 k( 65) = ( 0.5000000 -0.7270972 -0.8201074), wk = 0.0031546 k( 66) = ( 0.5000000 -0.7150475 -0.8400764), wk = 0.0031546 k( 67) = ( 0.5000000 -0.7029977 -0.8600455), wk = 0.0031546 k( 68) = ( 0.5000000 -0.6909480 -0.8800146), wk = 0.0031546 k( 69) = ( 0.5000000 -0.6788982 -0.8999837), wk = 0.0031546 k( 70) = ( 0.5000000 -0.6668485 -0.9199528), wk = 0.0031546 k( 71) = ( 0.5000000 -0.6547987 -0.9399219), wk = 0.0031546 k( 72) = ( 0.5000000 -0.6427490 -0.9598910), wk = 0.0031546 k( 73) = ( 0.5000000 -0.6306992 -0.9798601), wk = 0.0031546 k( 74) = ( 0.5000000 -0.6186494 -0.9998292), wk = 0.0031546 k( 75) = ( 0.5000000 -0.6065997 -1.0197982), wk = 0.0031546 k( 76) = ( 0.5000000 -0.5945499 -1.0397673), wk = 0.0031546 k( 77) = ( 0.5000000 -0.5825002 -1.0597364), wk = 0.0031546 k( 78) = ( 0.5000000 -0.5704504 -1.0797055), wk = 0.0031546 k( 79) = ( 0.5000000 -0.5584007 -1.0996746), wk = 0.0031546 k( 80) = ( 0.5000000 -0.5463509 -1.1196437), wk = 0.0031546 k( 81) = ( 0.5000000 -0.5343012 -1.1396128), wk = 0.0031546 k( 82) = ( 0.5000000 -0.5222514 -1.1595819), wk = 0.0031546 k( 83) = ( 0.8179420 -0.4395265 -1.0025787), wk = 0.0031546 k( 84) = ( 0.8119431 -0.4287789 -0.9821810), wk = 0.0031546 k( 85) = ( 0.8059442 -0.4180314 -0.9617832), wk = 0.0031546 k( 86) = ( 0.7999453 -0.4072838 -0.9413855), wk = 0.0031546 k( 87) = ( 0.7939464 -0.3965362 -0.9209877), wk = 0.0031546 k( 88) = ( 0.7879474 -0.3857887 -0.9005900), wk = 0.0031546 k( 89) = ( 0.7819485 -0.3750411 -0.8801923), wk = 0.0031546 k( 90) = ( 0.7759496 -0.3642935 -0.8597945), wk = 0.0031546 k( 91) = ( 0.7699507 -0.3535460 -0.8393968), wk = 0.0031546 k( 92) = ( 0.7639518 -0.3427984 -0.8189990), wk = 0.0031546 k( 93) = ( 0.7579529 -0.3320509 -0.7986013), wk = 0.0031546 k( 94) = ( 0.7519540 -0.3213033 -0.7782035), wk = 0.0031546 k( 95) = ( 0.7459551 -0.3105557 -0.7578058), wk = 0.0031546 k( 96) = ( 0.7399562 -0.2998082 -0.7374081), wk = 0.0031546 k( 97) = ( 0.7339573 -0.2890606 -0.7170103), wk = 0.0031546 k( 98) = ( 0.7279584 -0.2783130 -0.6966126), wk = 0.0031546 k( 99) = ( 0.7219595 -0.2675655 -0.6762148), wk = 0.0031546 k( 100) = ( 0.7159606 -0.2568179 -0.6558171), wk = 0.0031546 k( 101) = ( 0.7099617 -0.2460704 -0.6354194), wk = 0.0031546 k( 102) = ( 0.7039628 -0.2353228 -0.6150216), wk = 0.0031546 k( 103) = ( 0.6979639 -0.2245752 -0.5946239), wk = 0.0031546 k( 104) = ( 0.6919650 -0.2138277 -0.5742261), wk = 0.0031546 k( 105) = ( 0.6859661 -0.2030801 -0.5538284), wk = 0.0031546 k( 106) = ( 0.6799671 -0.1923325 -0.5334306), wk = 0.0031546 k( 107) = ( 0.6739683 -0.1815850 -0.5130329), wk = 0.0031546 k( 108) = ( 0.6679693 -0.1708374 -0.4926352), wk = 0.0031546 k( 109) = ( 0.6619704 -0.1600898 -0.4722374), wk = 0.0031546 k( 110) = ( 0.6559715 -0.1493423 -0.4518397), wk = 0.0031546 k( 111) = ( 0.6499726 -0.1385947 -0.4314420), wk = 0.0031546 k( 112) = ( 0.6439737 -0.1278471 -0.4110442), wk = 0.0031546 k( 113) = ( 0.6379748 -0.1170996 -0.3906465), wk = 0.0031546 k( 114) = ( 0.6319759 -0.1063520 -0.3702487), wk = 0.0031546 k( 115) = ( 0.6259770 -0.0956045 -0.3498510), wk = 0.0031546 k( 116) = ( 0.6199781 -0.0848569 -0.3294532), wk = 0.0031546 k( 117) = ( 0.6139792 -0.0741093 -0.3090555), wk = 0.0031546 k( 118) = ( 0.6079803 -0.0633618 -0.2886578), wk = 0.0031546 k( 119) = ( 0.6019814 -0.0526142 -0.2682600), wk = 0.0031546 k( 120) = ( 0.5959825 -0.0418666 -0.2478623), wk = 0.0031546 k( 121) = ( 0.5899836 -0.0311191 -0.2274645), wk = 0.0031546 k( 122) = ( 0.5839847 -0.0203715 -0.2070668), wk = 0.0031546 k( 123) = ( 0.5779858 -0.0096240 -0.1866691), wk = 0.0031546 k( 124) = ( 0.5719869 0.0011236 -0.1662713), wk = 0.0031546 k( 125) = ( 0.5659880 0.0118712 -0.1458736), wk = 0.0031546 k( 126) = ( 0.5599890 0.0226187 -0.1254758), wk = 0.0031546 k( 127) = ( 0.5539901 0.0333663 -0.1050781), wk = 0.0031546 k( 128) = ( 0.5479912 0.0441139 -0.0846803), wk = 0.0031546 k( 129) = ( 0.5419923 0.0548614 -0.0642826), wk = 0.0031546 k( 130) = ( 0.5359934 0.0656090 -0.0438849), wk = 0.0031546 k( 131) = ( 0.5299945 0.0763565 -0.0234871), wk = 0.0031546 k( 132) = ( 0.5239956 0.0871041 -0.0030894), wk = 0.0031546 k( 133) = ( 0.5179967 0.0978517 0.0173083), wk = 0.0031546 k( 134) = ( 0.5119978 0.1085992 0.0377061), wk = 0.0031546 k( 135) = ( 0.5059989 0.1193468 0.0581038), wk = 0.0031546 k( 136) = ( 0.5000000 0.1300944 0.0785016), wk = 0.0031546 k( 137) = ( 0.5000000 0.1300944 0.0785016), wk = 0.0031546 k( 138) = ( 0.4772727 0.1241810 0.0749333), wk = 0.0031546 k( 139) = ( 0.4545455 0.1182676 0.0713651), wk = 0.0031546 k( 140) = ( 0.4318182 0.1123542 0.0677968), wk = 0.0031546 k( 141) = ( 0.4090909 0.1064408 0.0642286), wk = 0.0031546 k( 142) = ( 0.3863636 0.1005275 0.0606603), wk = 0.0031546 k( 143) = ( 0.3636364 0.0946141 0.0570921), wk = 0.0031546 k( 144) = ( 0.3409091 0.0887007 0.0535238), wk = 0.0031546 k( 145) = ( 0.3181818 0.0827873 0.0499556), wk = 0.0031546 k( 146) = ( 0.2954545 0.0768739 0.0463873), wk = 0.0031546 k( 147) = ( 0.2727273 0.0709606 0.0428190), wk = 0.0031546 k( 148) = ( 0.2500000 0.0650472 0.0392508), wk = 0.0031546 k( 149) = ( 0.2272727 0.0591338 0.0356825), wk = 0.0031546 k( 150) = ( 0.2045454 0.0532204 0.0321143), wk = 0.0031546 k( 151) = ( 0.1818182 0.0473070 0.0285460), wk = 0.0031546 k( 152) = ( 0.1590909 0.0413937 0.0249778), wk = 0.0031546 k( 153) = ( 0.1363636 0.0354803 0.0214095), wk = 0.0031546 k( 154) = ( 0.1136364 0.0295669 0.0178413), wk = 0.0031546 k( 155) = ( 0.0909091 0.0236535 0.0142730), wk = 0.0031546 k( 156) = ( 0.0681818 0.0177401 0.0107048), wk = 0.0031546 k( 157) = ( 0.0454546 0.0118268 0.0071365), wk = 0.0031546 k( 158) = ( 0.0227273 0.0059134 0.0035683), wk = 0.0031546 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 161) = ( 0.0059830 -0.0107190 -0.0203436), wk = 0.0031546 k( 162) = ( 0.0119659 -0.0214380 -0.0406871), wk = 0.0031546 k( 163) = ( 0.0179489 -0.0321570 -0.0610306), wk = 0.0031546 k( 164) = ( 0.0239319 -0.0428760 -0.0813742), wk = 0.0031546 k( 165) = ( 0.0299148 -0.0535950 -0.1017177), wk = 0.0031546 k( 166) = ( 0.0358978 -0.0643140 -0.1220612), wk = 0.0031546 k( 167) = ( 0.0418808 -0.0750330 -0.1424048), wk = 0.0031546 k( 168) = ( 0.0478637 -0.0857520 -0.1627483), wk = 0.0031546 k( 169) = ( 0.0538467 -0.0964711 -0.1830919), wk = 0.0031546 k( 170) = ( 0.0598296 -0.1071901 -0.2034354), wk = 0.0031546 k( 171) = ( 0.0658126 -0.1179091 -0.2237790), wk = 0.0031546 k( 172) = ( 0.0717956 -0.1286281 -0.2441225), wk = 0.0031546 k( 173) = ( 0.0777786 -0.1393471 -0.2644661), wk = 0.0031546 k( 174) = ( 0.0837615 -0.1500661 -0.2848096), wk = 0.0031546 k( 175) = ( 0.0897445 -0.1607851 -0.3051531), wk = 0.0031546 k( 176) = ( 0.0957274 -0.1715041 -0.3254967), wk = 0.0031546 k( 177) = ( 0.1017104 -0.1822231 -0.3458402), wk = 0.0031546 k( 178) = ( 0.1076934 -0.1929421 -0.3661837), wk = 0.0031546 k( 179) = ( 0.1136763 -0.2036611 -0.3865273), wk = 0.0031546 k( 180) = ( 0.1196593 -0.2143801 -0.4068708), wk = 0.0031546 k( 181) = ( 0.1256423 -0.2250991 -0.4272144), wk = 0.0031546 k( 182) = ( 0.1316252 -0.2358181 -0.4475579), wk = 0.0031546 k( 183) = ( 0.1376082 -0.2465371 -0.4679015), wk = 0.0031546 k( 184) = ( 0.1435912 -0.2572561 -0.4882450), wk = 0.0031546 k( 185) = ( 0.1495741 -0.2679751 -0.5085885), wk = 0.0031546 k( 186) = ( 0.1555571 -0.2786941 -0.5289321), wk = 0.0031546 k( 187) = ( 0.1615401 -0.2894132 -0.5492756), wk = 0.0031546 k( 188) = ( 0.1675230 -0.3001322 -0.5696191), wk = 0.0031546 k( 189) = ( 0.1735060 -0.3108512 -0.5899627), wk = 0.0031546 k( 190) = ( 0.1794890 -0.3215702 -0.6103063), wk = 0.0031546 k( 191) = ( 0.1854719 -0.3322892 -0.6306498), wk = 0.0031546 k( 192) = ( 0.1914549 -0.3430082 -0.6509933), wk = 0.0031546 k( 193) = ( 0.1974378 -0.3537272 -0.6713369), wk = 0.0031546 k( 194) = ( 0.2034208 -0.3644462 -0.6916804), wk = 0.0031546 k( 195) = ( 0.2094038 -0.3751652 -0.7120240), wk = 0.0031546 k( 196) = ( 0.2153867 -0.3858842 -0.7323675), wk = 0.0031546 k( 197) = ( 0.2213697 -0.3966032 -0.7527110), wk = 0.0031546 k( 198) = ( 0.2273527 -0.4073222 -0.7730546), wk = 0.0031546 k( 199) = ( 0.2333356 -0.4180412 -0.7933981), wk = 0.0031546 k( 200) = ( 0.2393186 -0.4287602 -0.8137417), wk = 0.0031546 k( 201) = ( 0.2453016 -0.4394792 -0.8340852), wk = 0.0031546 k( 202) = ( 0.2512845 -0.4501982 -0.8544288), wk = 0.0031546 k( 203) = ( 0.2572675 -0.4609172 -0.8747723), wk = 0.0031546 k( 204) = ( 0.2632505 -0.4716363 -0.8951158), wk = 0.0031546 k( 205) = ( 0.2692334 -0.4823553 -0.9154594), wk = 0.0031546 k( 206) = ( 0.2752164 -0.4930743 -0.9358029), wk = 0.0031546 k( 207) = ( 0.2811994 -0.5037933 -0.9561464), wk = 0.0031546 k( 208) = ( 0.2871823 -0.5145123 -0.9764900), wk = 0.0031546 k( 209) = ( 0.2931653 -0.5252313 -0.9968335), wk = 0.0031546 k( 210) = ( 0.2991483 -0.5359503 -1.0171771), wk = 0.0031546 k( 211) = ( 0.3051312 -0.5466693 -1.0375206), wk = 0.0031546 k( 212) = ( 0.3111142 -0.5573883 -1.0578642), wk = 0.0031546 k( 213) = ( 0.3170971 -0.5681073 -1.0782077), wk = 0.0031546 k( 214) = ( 0.3230801 -0.5788263 -1.0985512), wk = 0.0031546 k( 215) = ( 0.3290631 -0.5895453 -1.1188948), wk = 0.0031546 k( 216) = ( 0.3350460 -0.6002643 -1.1392383), wk = 0.0031546 k( 217) = ( 0.3410290 -0.6109833 -1.1595819), wk = 0.0031546 k( 218) = ( 0.6589710 -0.4808890 -1.0810803), wk = 0.0031546 k( 219) = ( 0.6530832 -0.4582599 -1.0810803), wk = 0.0031546 k( 220) = ( 0.6471954 -0.4356309 -1.0810803), wk = 0.0031546 k( 221) = ( 0.6413075 -0.4130019 -1.0810803), wk = 0.0031546 k( 222) = ( 0.6354197 -0.3903729 -1.0810803), wk = 0.0031546 k( 223) = ( 0.6295319 -0.3677439 -1.0810803), wk = 0.0031546 k( 224) = ( 0.6236441 -0.3451149 -1.0810803), wk = 0.0031546 k( 225) = ( 0.6177563 -0.3224859 -1.0810803), wk = 0.0031546 k( 226) = ( 0.6118685 -0.2998569 -1.0810803), wk = 0.0031546 k( 227) = ( 0.6059807 -0.2772279 -1.0810803), wk = 0.0031546 k( 228) = ( 0.6000928 -0.2545988 -1.0810803), wk = 0.0031546 k( 229) = ( 0.5942050 -0.2319698 -1.0810803), wk = 0.0031546 k( 230) = ( 0.5883172 -0.2093408 -1.0810803), wk = 0.0031546 k( 231) = ( 0.5824294 -0.1867118 -1.0810803), wk = 0.0031546 k( 232) = ( 0.5765416 -0.1640828 -1.0810803), wk = 0.0031546 k( 233) = ( 0.5706538 -0.1414538 -1.0810803), wk = 0.0031546 k( 234) = ( 0.5647660 -0.1188248 -1.0810803), wk = 0.0031546 k( 235) = ( 0.5588781 -0.0961957 -1.0810803), wk = 0.0031546 k( 236) = ( 0.5529903 -0.0735667 -1.0810803), wk = 0.0031546 k( 237) = ( 0.5471025 -0.0509377 -1.0810803), wk = 0.0031546 k( 238) = ( 0.5412147 -0.0283087 -1.0810803), wk = 0.0031546 k( 239) = ( 0.5353269 -0.0056797 -1.0810803), wk = 0.0031546 k( 240) = ( 0.5294391 0.0169493 -1.0810803), wk = 0.0031546 k( 241) = ( 0.5235513 0.0395783 -1.0810803), wk = 0.0031546 k( 242) = ( 0.5176634 0.0622073 -1.0810803), wk = 0.0031546 k( 243) = ( 0.5117756 0.0848363 -1.0810803), wk = 0.0031546 k( 244) = ( 0.5058878 0.1074654 -1.0810803), wk = 0.0031546 k( 245) = ( 0.5000000 0.1300944 -1.0810803), wk = 0.0031546 k( 246) = ( 0.5000000 0.1300944 -1.0810803), wk = 0.0031546 k( 247) = ( 0.5198714 0.1352647 -1.0712676), wk = 0.0031546 k( 248) = ( 0.5397428 0.1404350 -1.0614549), wk = 0.0031546 k( 249) = ( 0.5596141 0.1456053 -1.0516422), wk = 0.0031546 k( 250) = ( 0.5794855 0.1507756 -1.0418295), wk = 0.0031546 k( 251) = ( 0.5993569 0.1559459 -1.0320168), wk = 0.0031546 k( 252) = ( 0.6192282 0.1611162 -1.0222041), wk = 0.0031546 k( 253) = ( 0.6390996 0.1662865 -1.0123914), wk = 0.0031546 k( 254) = ( 0.6589710 0.1714568 -1.0025787), wk = 0.0031546 k( 255) = ( 0.6589710 0.1714568 -1.0025787), wk = 0.0031546 k( 256) = ( 0.6555151 0.1705576 -0.9790770), wk = 0.0031546 k( 257) = ( 0.6520592 0.1696585 -0.9555752), wk = 0.0031546 k( 258) = ( 0.6486033 0.1687593 -0.9320734), wk = 0.0031546 k( 259) = ( 0.6451474 0.1678601 -0.9085717), wk = 0.0031546 k( 260) = ( 0.6416915 0.1669609 -0.8850700), wk = 0.0031546 k( 261) = ( 0.6382356 0.1660617 -0.8615682), wk = 0.0031546 k( 262) = ( 0.6347797 0.1651625 -0.8380665), wk = 0.0031546 k( 263) = ( 0.6313239 0.1642634 -0.8145647), wk = 0.0031546 k( 264) = ( 0.6278680 0.1633642 -0.7910630), wk = 0.0031546 k( 265) = ( 0.6244121 0.1624650 -0.7675613), wk = 0.0031546 k( 266) = ( 0.6209562 0.1615658 -0.7440595), wk = 0.0031546 k( 267) = ( 0.6175003 0.1606666 -0.7205578), wk = 0.0031546 k( 268) = ( 0.6140444 0.1597674 -0.6970560), wk = 0.0031546 k( 269) = ( 0.6105885 0.1588683 -0.6735543), wk = 0.0031546 k( 270) = ( 0.6071326 0.1579691 -0.6500525), wk = 0.0031546 k( 271) = ( 0.6036767 0.1570699 -0.6265508), wk = 0.0031546 k( 272) = ( 0.6002208 0.1561707 -0.6030490), wk = 0.0031546 k( 273) = ( 0.5967649 0.1552715 -0.5795473), wk = 0.0031546 k( 274) = ( 0.5933091 0.1543723 -0.5560455), wk = 0.0031546 k( 275) = ( 0.5898532 0.1534732 -0.5325438), wk = 0.0031546 k( 276) = ( 0.5863973 0.1525740 -0.5090420), wk = 0.0031546 k( 277) = ( 0.5829414 0.1516748 -0.4855403), wk = 0.0031546 k( 278) = ( 0.5794855 0.1507756 -0.4620386), wk = 0.0031546 k( 279) = ( 0.5760296 0.1498764 -0.4385368), wk = 0.0031546 k( 280) = ( 0.5725737 0.1489772 -0.4150351), wk = 0.0031546 k( 281) = ( 0.5691178 0.1480781 -0.3915333), wk = 0.0031546 k( 282) = ( 0.5656619 0.1471789 -0.3680316), wk = 0.0031546 k( 283) = ( 0.5622060 0.1462797 -0.3445298), wk = 0.0031546 k( 284) = ( 0.5587501 0.1453805 -0.3210281), wk = 0.0031546 k( 285) = ( 0.5552943 0.1444813 -0.2975263), wk = 0.0031546 k( 286) = ( 0.5518384 0.1435821 -0.2740246), wk = 0.0031546 k( 287) = ( 0.5483825 0.1426829 -0.2505228), wk = 0.0031546 k( 288) = ( 0.5449266 0.1417838 -0.2270211), wk = 0.0031546 k( 289) = ( 0.5414707 0.1408846 -0.2035193), wk = 0.0031546 k( 290) = ( 0.5380148 0.1399854 -0.1800176), wk = 0.0031546 k( 291) = ( 0.5345589 0.1390862 -0.1565159), wk = 0.0031546 k( 292) = ( 0.5311030 0.1381870 -0.1330141), wk = 0.0031546 k( 293) = ( 0.5276471 0.1372878 -0.1095124), wk = 0.0031546 k( 294) = ( 0.5241912 0.1363887 -0.0860106), wk = 0.0031546 k( 295) = ( 0.5207354 0.1354895 -0.0625089), wk = 0.0031546 k( 296) = ( 0.5172794 0.1345903 -0.0390071), wk = 0.0031546 k( 297) = ( 0.5138236 0.1336911 -0.0155054), wk = 0.0031546 k( 298) = ( 0.5103677 0.1327919 0.0079963), wk = 0.0031546 k( 299) = ( 0.5069118 0.1318927 0.0314981), wk = 0.0031546 k( 300) = ( 0.5034559 0.1309936 0.0549998), wk = 0.0031546 k( 301) = ( 0.5000000 0.1300944 0.0785016), wk = 0.0031546 k( 302) = ( 0.5000000 -0.8957938 -0.5405401), wk = 0.0031546 k( 303) = ( 0.5211961 -0.8871208 -0.5353067), wk = 0.0031546 k( 304) = ( 0.5423923 -0.8784478 -0.5300733), wk = 0.0031546 k( 305) = ( 0.5635884 -0.8697749 -0.5248398), wk = 0.0031546 k( 306) = ( 0.5847845 -0.8611019 -0.5196064), wk = 0.0031546 k( 307) = ( 0.6059807 -0.8524290 -0.5143729), wk = 0.0031546 k( 308) = ( 0.6271768 -0.8437560 -0.5091395), wk = 0.0031546 k( 309) = ( 0.6483729 -0.8350831 -0.5039061), wk = 0.0031546 k( 310) = ( 0.6695690 -0.8264101 -0.4986726), wk = 0.0031546 k( 311) = ( 0.6907652 -0.8177371 -0.4934392), wk = 0.0031546 k( 312) = ( 0.7119613 -0.8090642 -0.4882057), wk = 0.0031546 k( 313) = ( 0.7331574 -0.8003912 -0.4829723), wk = 0.0031546 k( 314) = ( 0.7543536 -0.7917183 -0.4777389), wk = 0.0031546 k( 315) = ( 0.7755497 -0.7830453 -0.4725054), wk = 0.0031546 k( 316) = ( 0.7967458 -0.7743723 -0.4672720), wk = 0.0031546 k( 317) = ( 0.8179420 -0.7656994 -0.4620386), wk = 0.0031546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0102041 0.0000000 0.0000000), wk = 0.0031546 k( 3) = ( 0.0204082 0.0000000 0.0000000), wk = 0.0031546 k( 4) = ( 0.0306122 0.0000000 0.0000000), wk = 0.0031546 k( 5) = ( 0.0408163 0.0000000 0.0000000), wk = 0.0031546 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0031546 k( 7) = ( 0.0612245 0.0000000 0.0000000), wk = 0.0031546 k( 8) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0031546 k( 9) = ( 0.0816327 0.0000000 0.0000000), wk = 0.0031546 k( 10) = ( 0.0918367 0.0000000 0.0000000), wk = 0.0031546 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0031546 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0031546 k( 13) = ( 0.1224490 0.0000000 0.0000000), wk = 0.0031546 k( 14) = ( 0.1326531 0.0000000 0.0000000), wk = 0.0031546 k( 15) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0031546 k( 16) = ( 0.1530612 -0.0000000 0.0000000), wk = 0.0031546 k( 17) = ( 0.1632653 -0.0000000 0.0000000), wk = 0.0031546 k( 18) = ( 0.1734694 0.0000000 0.0000000), wk = 0.0031546 k( 19) = ( 0.1836735 0.0000000 0.0000000), wk = 0.0031546 k( 20) = ( 0.1938776 0.0000000 0.0000000), wk = 0.0031546 k( 21) = ( 0.2040816 0.0000000 0.0000000), wk = 0.0031546 k( 22) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0031546 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0031546 k( 24) = ( 0.2346939 0.0000000 0.0000000), wk = 0.0031546 k( 25) = ( 0.2448980 0.0000000 0.0000000), wk = 0.0031546 k( 26) = ( 0.2551020 0.0000000 -0.0000000), wk = 0.0031546 k( 27) = ( 0.2653061 0.0000000 0.0000000), wk = 0.0031546 k( 28) = ( 0.2755102 0.0000000 0.0000000), wk = 0.0031546 k( 29) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0031546 k( 30) = ( 0.2959184 0.0000000 -0.0000000), wk = 0.0031546 k( 31) = ( 0.3061224 0.0000000 0.0000000), wk = 0.0031546 k( 32) = ( 0.3163265 0.0000000 0.0000000), wk = 0.0031546 k( 33) = ( 0.3265306 0.0000000 0.0000000), wk = 0.0031546 k( 34) = ( 0.3367347 0.0000000 0.0000000), wk = 0.0031546 k( 35) = ( 0.3469388 0.0000000 0.0000000), wk = 0.0031546 k( 36) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0031546 k( 37) = ( 0.3673469 0.0000000 0.0000000), wk = 0.0031546 k( 38) = ( 0.3775510 0.0000000 0.0000000), wk = 0.0031546 k( 39) = ( 0.3877551 0.0000000 0.0000000), wk = 0.0031546 k( 40) = ( 0.3979592 0.0000000 0.0000000), wk = 0.0031546 k( 41) = ( 0.4081633 0.0000000 0.0000000), wk = 0.0031546 k( 42) = ( 0.4183674 -0.0000000 0.0000000), wk = 0.0031546 k( 43) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0031546 k( 44) = ( 0.4387755 0.0000000 0.0000000), wk = 0.0031546 k( 45) = ( 0.4489796 0.0000000 0.0000000), wk = 0.0031546 k( 46) = ( 0.4591837 0.0000000 0.0000000), wk = 0.0031546 k( 47) = ( 0.4693878 0.0000000 0.0000000), wk = 0.0031546 k( 48) = ( 0.4795918 -0.0000000 0.0000000), wk = 0.0031546 k( 49) = ( 0.4897959 0.0000000 0.0000000), wk = 0.0031546 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 52) = ( 0.5000000 0.0058728 -0.0058728), wk = 0.0031546 k( 53) = ( 0.5000000 0.0117457 -0.0117457), wk = 0.0031546 k( 54) = ( 0.5000000 0.0176185 -0.0176185), wk = 0.0031546 k( 55) = ( 0.5000000 0.0234914 -0.0234914), wk = 0.0031546 k( 56) = ( 0.5000000 0.0293642 -0.0293642), wk = 0.0031546 k( 57) = ( 0.5000000 0.0352370 -0.0352370), wk = 0.0031546 k( 58) = ( 0.5000000 0.0411099 -0.0411099), wk = 0.0031546 k( 59) = ( 0.5000000 0.0469827 -0.0469827), wk = 0.0031546 k( 60) = ( 0.5000000 0.0528556 -0.0528556), wk = 0.0031546 k( 61) = ( 0.5000000 0.0587284 -0.0587284), wk = 0.0031546 k( 62) = ( 0.5000000 0.0646012 -0.0646012), wk = 0.0031546 k( 63) = ( 0.5000000 0.0704741 -0.0704741), wk = 0.0031546 k( 64) = ( 0.5000000 0.0763469 -0.0763469), wk = 0.0031546 k( 65) = ( 0.5000000 0.0822198 -0.0822198), wk = 0.0031546 k( 66) = ( 0.5000000 0.0880926 -0.0880926), wk = 0.0031546 k( 67) = ( 0.5000000 0.0939654 -0.0939654), wk = 0.0031546 k( 68) = ( 0.5000000 0.0998383 -0.0998383), wk = 0.0031546 k( 69) = ( 0.5000000 0.1057111 -0.1057111), wk = 0.0031546 k( 70) = ( 0.5000000 0.1115840 -0.1115839), wk = 0.0031546 k( 71) = ( 0.5000000 0.1174568 -0.1174568), wk = 0.0031546 k( 72) = ( 0.5000000 0.1233296 -0.1233296), wk = 0.0031546 k( 73) = ( 0.5000000 0.1292025 -0.1292025), wk = 0.0031546 k( 74) = ( 0.5000000 0.1350753 -0.1350753), wk = 0.0031546 k( 75) = ( 0.5000000 0.1409481 -0.1409481), wk = 0.0031546 k( 76) = ( 0.5000000 0.1468210 -0.1468210), wk = 0.0031546 k( 77) = ( 0.5000000 0.1526938 -0.1526938), wk = 0.0031546 k( 78) = ( 0.5000000 0.1585667 -0.1585667), wk = 0.0031546 k( 79) = ( 0.5000000 0.1644395 -0.1644395), wk = 0.0031546 k( 80) = ( 0.5000000 0.1703124 -0.1703123), wk = 0.0031546 k( 81) = ( 0.5000000 0.1761852 -0.1761852), wk = 0.0031546 k( 82) = ( 0.5000000 0.1820580 -0.1820580), wk = 0.0031546 k( 83) = ( 0.8179420 0.5000000 0.1820580), wk = 0.0031546 k( 84) = ( 0.8119431 0.5000000 0.1880569), wk = 0.0031546 k( 85) = ( 0.8059442 0.5000000 0.1940558), wk = 0.0031546 k( 86) = ( 0.7999453 0.5000000 0.2000547), wk = 0.0031546 k( 87) = ( 0.7939464 0.5000000 0.2060537), wk = 0.0031546 k( 88) = ( 0.7879474 0.5000000 0.2120526), wk = 0.0031546 k( 89) = ( 0.7819485 0.5000000 0.2180515), wk = 0.0031546 k( 90) = ( 0.7759496 0.5000000 0.2240504), wk = 0.0031546 k( 91) = ( 0.7699507 0.5000000 0.2300493), wk = 0.0031546 k( 92) = ( 0.7639518 0.5000000 0.2360482), wk = 0.0031546 k( 93) = ( 0.7579529 0.5000000 0.2420471), wk = 0.0031546 k( 94) = ( 0.7519540 0.5000000 0.2480460), wk = 0.0031546 k( 95) = ( 0.7459551 0.5000000 0.2540449), wk = 0.0031546 k( 96) = ( 0.7399562 0.5000000 0.2600438), wk = 0.0031546 k( 97) = ( 0.7339573 0.5000000 0.2660427), wk = 0.0031546 k( 98) = ( 0.7279584 0.5000000 0.2720416), wk = 0.0031546 k( 99) = ( 0.7219595 0.5000000 0.2780405), wk = 0.0031546 k( 100) = ( 0.7159606 0.5000000 0.2840394), wk = 0.0031546 k( 101) = ( 0.7099617 0.5000000 0.2900383), wk = 0.0031546 k( 102) = ( 0.7039628 0.5000000 0.2960372), wk = 0.0031546 k( 103) = ( 0.6979639 0.5000000 0.3020361), wk = 0.0031546 k( 104) = ( 0.6919650 0.5000000 0.3080350), wk = 0.0031546 k( 105) = ( 0.6859661 0.5000000 0.3140339), wk = 0.0031546 k( 106) = ( 0.6799671 0.5000000 0.3200328), wk = 0.0031546 k( 107) = ( 0.6739683 0.5000000 0.3260318), wk = 0.0031546 k( 108) = ( 0.6679693 0.5000000 0.3320307), wk = 0.0031546 k( 109) = ( 0.6619704 0.5000000 0.3380296), wk = 0.0031546 k( 110) = ( 0.6559715 0.5000000 0.3440285), wk = 0.0031546 k( 111) = ( 0.6499726 0.5000000 0.3500274), wk = 0.0031546 k( 112) = ( 0.6439737 0.5000000 0.3560263), wk = 0.0031546 k( 113) = ( 0.6379748 0.5000000 0.3620252), wk = 0.0031546 k( 114) = ( 0.6319759 0.5000000 0.3680241), wk = 0.0031546 k( 115) = ( 0.6259770 0.5000000 0.3740230), wk = 0.0031546 k( 116) = ( 0.6199781 0.5000000 0.3800219), wk = 0.0031546 k( 117) = ( 0.6139792 0.5000000 0.3860208), wk = 0.0031546 k( 118) = ( 0.6079803 0.5000000 0.3920197), wk = 0.0031546 k( 119) = ( 0.6019814 0.5000000 0.3980186), wk = 0.0031546 k( 120) = ( 0.5959825 0.5000000 0.4040175), wk = 0.0031546 k( 121) = ( 0.5899836 0.5000000 0.4100164), wk = 0.0031546 k( 122) = ( 0.5839847 0.5000000 0.4160153), wk = 0.0031546 k( 123) = ( 0.5779858 0.5000000 0.4220142), wk = 0.0031546 k( 124) = ( 0.5719869 0.5000000 0.4280131), wk = 0.0031546 k( 125) = ( 0.5659880 0.5000000 0.4340120), wk = 0.0031546 k( 126) = ( 0.5599890 0.5000000 0.4400110), wk = 0.0031546 k( 127) = ( 0.5539901 0.5000000 0.4460098), wk = 0.0031546 k( 128) = ( 0.5479912 0.5000000 0.4520088), wk = 0.0031546 k( 129) = ( 0.5419923 0.5000000 0.4580077), wk = 0.0031546 k( 130) = ( 0.5359934 0.5000000 0.4640066), wk = 0.0031546 k( 131) = ( 0.5299945 0.5000000 0.4700055), wk = 0.0031546 k( 132) = ( 0.5239956 0.5000000 0.4760044), wk = 0.0031546 k( 133) = ( 0.5179967 0.5000000 0.4820033), wk = 0.0031546 k( 134) = ( 0.5119978 0.5000000 0.4880022), wk = 0.0031546 k( 135) = ( 0.5059989 0.5000000 0.4940011), wk = 0.0031546 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 138) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0031546 k( 139) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0031546 k( 140) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0031546 k( 141) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0031546 k( 142) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0031546 k( 143) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0031546 k( 144) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0031546 k( 145) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0031546 k( 146) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0031546 k( 147) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0031546 k( 148) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031546 k( 149) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0031546 k( 150) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0031546 k( 151) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0031546 k( 152) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0031546 k( 153) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0031546 k( 154) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0031546 k( 155) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0031546 k( 156) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0031546 k( 157) = ( 0.0454546 0.0454546 0.0454545), wk = 0.0031546 k( 158) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0031546 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 161) = ( 0.0059830 0.0000000 -0.0059830), wk = 0.0031546 k( 162) = ( 0.0119659 0.0000000 -0.0119659), wk = 0.0031546 k( 163) = ( 0.0179489 0.0000000 -0.0179489), wk = 0.0031546 k( 164) = ( 0.0239319 0.0000000 -0.0239319), wk = 0.0031546 k( 165) = ( 0.0299148 0.0000000 -0.0299148), wk = 0.0031546 k( 166) = ( 0.0358978 0.0000000 -0.0358978), wk = 0.0031546 k( 167) = ( 0.0418808 -0.0000000 -0.0418808), wk = 0.0031546 k( 168) = ( 0.0478637 0.0000000 -0.0478637), wk = 0.0031546 k( 169) = ( 0.0538467 0.0000000 -0.0538467), wk = 0.0031546 k( 170) = ( 0.0598296 0.0000000 -0.0598296), wk = 0.0031546 k( 171) = ( 0.0658126 0.0000000 -0.0658126), wk = 0.0031546 k( 172) = ( 0.0717956 0.0000000 -0.0717956), wk = 0.0031546 k( 173) = ( 0.0777786 0.0000000 -0.0777785), wk = 0.0031546 k( 174) = ( 0.0837615 0.0000000 -0.0837615), wk = 0.0031546 k( 175) = ( 0.0897445 -0.0000000 -0.0897445), wk = 0.0031546 k( 176) = ( 0.0957274 0.0000000 -0.0957274), wk = 0.0031546 k( 177) = ( 0.1017104 0.0000000 -0.1017104), wk = 0.0031546 k( 178) = ( 0.1076934 0.0000000 -0.1076934), wk = 0.0031546 k( 179) = ( 0.1136763 0.0000000 -0.1136763), wk = 0.0031546 k( 180) = ( 0.1196593 0.0000000 -0.1196593), wk = 0.0031546 k( 181) = ( 0.1256423 -0.0000000 -0.1256423), wk = 0.0031546 k( 182) = ( 0.1316252 0.0000000 -0.1316252), wk = 0.0031546 k( 183) = ( 0.1376082 0.0000000 -0.1376082), wk = 0.0031546 k( 184) = ( 0.1435912 0.0000000 -0.1435912), wk = 0.0031546 k( 185) = ( 0.1495741 0.0000000 -0.1495741), wk = 0.0031546 k( 186) = ( 0.1555571 -0.0000000 -0.1555571), wk = 0.0031546 k( 187) = ( 0.1615401 0.0000000 -0.1615401), wk = 0.0031546 k( 188) = ( 0.1675230 0.0000000 -0.1675230), wk = 0.0031546 k( 189) = ( 0.1735060 0.0000000 -0.1735060), wk = 0.0031546 k( 190) = ( 0.1794890 -0.0000000 -0.1794890), wk = 0.0031546 k( 191) = ( 0.1854719 0.0000000 -0.1854719), wk = 0.0031546 k( 192) = ( 0.1914549 0.0000000 -0.1914549), wk = 0.0031546 k( 193) = ( 0.1974378 0.0000000 -0.1974378), wk = 0.0031546 k( 194) = ( 0.2034208 0.0000000 -0.2034208), wk = 0.0031546 k( 195) = ( 0.2094038 -0.0000000 -0.2094038), wk = 0.0031546 k( 196) = ( 0.2153867 0.0000000 -0.2153867), wk = 0.0031546 k( 197) = ( 0.2213697 0.0000000 -0.2213697), wk = 0.0031546 k( 198) = ( 0.2273527 0.0000000 -0.2273527), wk = 0.0031546 k( 199) = ( 0.2333356 0.0000000 -0.2333356), wk = 0.0031546 k( 200) = ( 0.2393186 0.0000000 -0.2393186), wk = 0.0031546 k( 201) = ( 0.2453016 0.0000000 -0.2453016), wk = 0.0031546 k( 202) = ( 0.2512845 -0.0000000 -0.2512845), wk = 0.0031546 k( 203) = ( 0.2572675 0.0000000 -0.2572675), wk = 0.0031546 k( 204) = ( 0.2632505 0.0000000 -0.2632505), wk = 0.0031546 k( 205) = ( 0.2692334 0.0000000 -0.2692334), wk = 0.0031546 k( 206) = ( 0.2752164 0.0000000 -0.2752164), wk = 0.0031546 k( 207) = ( 0.2811994 -0.0000000 -0.2811994), wk = 0.0031546 k( 208) = ( 0.2871823 -0.0000000 -0.2871823), wk = 0.0031546 k( 209) = ( 0.2931653 -0.0000000 -0.2931653), wk = 0.0031546 k( 210) = ( 0.2991483 0.0000000 -0.2991483), wk = 0.0031546 k( 211) = ( 0.3051312 0.0000000 -0.3051312), wk = 0.0031546 k( 212) = ( 0.3111142 0.0000000 -0.3111142), wk = 0.0031546 k( 213) = ( 0.3170971 0.0000000 -0.3170971), wk = 0.0031546 k( 214) = ( 0.3230801 0.0000000 -0.3230801), wk = 0.0031546 k( 215) = ( 0.3290631 0.0000000 -0.3290631), wk = 0.0031546 k( 216) = ( 0.3350460 0.0000000 -0.3350460), wk = 0.0031546 k( 217) = ( 0.3410290 0.0000000 -0.3410290), wk = 0.0031546 k( 218) = ( 0.6589710 0.3410290 0.0000000), wk = 0.0031546 k( 219) = ( 0.6530832 0.3469168 0.0000000), wk = 0.0031546 k( 220) = ( 0.6471954 0.3528046 0.0000000), wk = 0.0031546 k( 221) = ( 0.6413075 0.3586925 0.0000000), wk = 0.0031546 k( 222) = ( 0.6354197 0.3645803 0.0000000), wk = 0.0031546 k( 223) = ( 0.6295319 0.3704681 0.0000000), wk = 0.0031546 k( 224) = ( 0.6236441 0.3763559 0.0000000), wk = 0.0031546 k( 225) = ( 0.6177563 0.3822437 0.0000000), wk = 0.0031546 k( 226) = ( 0.6118685 0.3881315 0.0000000), wk = 0.0031546 k( 227) = ( 0.6059807 0.3940193 0.0000000), wk = 0.0031546 k( 228) = ( 0.6000928 0.3999072 0.0000000), wk = 0.0031546 k( 229) = ( 0.5942050 0.4057950 0.0000000), wk = 0.0031546 k( 230) = ( 0.5883172 0.4116828 0.0000000), wk = 0.0031546 k( 231) = ( 0.5824294 0.4175706 0.0000000), wk = 0.0031546 k( 232) = ( 0.5765416 0.4234584 0.0000000), wk = 0.0031546 k( 233) = ( 0.5706538 0.4293462 0.0000000), wk = 0.0031546 k( 234) = ( 0.5647660 0.4352340 0.0000000), wk = 0.0031546 k( 235) = ( 0.5588781 0.4411219 0.0000000), wk = 0.0031546 k( 236) = ( 0.5529903 0.4470097 0.0000000), wk = 0.0031546 k( 237) = ( 0.5471025 0.4528975 0.0000000), wk = 0.0031546 k( 238) = ( 0.5412147 0.4587853 0.0000000), wk = 0.0031546 k( 239) = ( 0.5353269 0.4646731 0.0000000), wk = 0.0031546 k( 240) = ( 0.5294391 0.4705609 0.0000000), wk = 0.0031546 k( 241) = ( 0.5235513 0.4764487 0.0000000), wk = 0.0031546 k( 242) = ( 0.5176634 0.4823366 0.0000000), wk = 0.0031546 k( 243) = ( 0.5117756 0.4882244 0.0000000), wk = 0.0031546 k( 244) = ( 0.5058878 0.4941122 0.0000000), wk = 0.0031546 k( 245) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031546 k( 246) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031546 k( 247) = ( 0.5198714 0.5198714 0.0227573), wk = 0.0031546 k( 248) = ( 0.5397428 0.5397428 0.0455145), wk = 0.0031546 k( 249) = ( 0.5596141 0.5596141 0.0682718), wk = 0.0031546 k( 250) = ( 0.5794855 0.5794855 0.0910290), wk = 0.0031546 k( 251) = ( 0.5993569 0.5993569 0.1137863), wk = 0.0031546 k( 252) = ( 0.6192282 0.6192282 0.1365435), wk = 0.0031546 k( 253) = ( 0.6390996 0.6390996 0.1593008), wk = 0.0031546 k( 254) = ( 0.6589710 0.6589710 0.1820580), wk = 0.0031546 k( 255) = ( 0.6589710 0.6589710 0.1820580), wk = 0.0031546 k( 256) = ( 0.6555151 0.6555151 0.1889698), wk = 0.0031546 k( 257) = ( 0.6520592 0.6520592 0.1958816), wk = 0.0031546 k( 258) = ( 0.6486033 0.6486033 0.2027934), wk = 0.0031546 k( 259) = ( 0.6451474 0.6451474 0.2097052), wk = 0.0031546 k( 260) = ( 0.6416915 0.6416915 0.2166169), wk = 0.0031546 k( 261) = ( 0.6382356 0.6382356 0.2235287), wk = 0.0031546 k( 262) = ( 0.6347797 0.6347797 0.2304405), wk = 0.0031546 k( 263) = ( 0.6313239 0.6313239 0.2373523), wk = 0.0031546 k( 264) = ( 0.6278680 0.6278680 0.2442641), wk = 0.0031546 k( 265) = ( 0.6244121 0.6244121 0.2511759), wk = 0.0031546 k( 266) = ( 0.6209562 0.6209562 0.2580876), wk = 0.0031546 k( 267) = ( 0.6175003 0.6175003 0.2649994), wk = 0.0031546 k( 268) = ( 0.6140444 0.6140444 0.2719112), wk = 0.0031546 k( 269) = ( 0.6105885 0.6105885 0.2788230), wk = 0.0031546 k( 270) = ( 0.6071326 0.6071326 0.2857348), wk = 0.0031546 k( 271) = ( 0.6036767 0.6036767 0.2926465), wk = 0.0031546 k( 272) = ( 0.6002208 0.6002208 0.2995583), wk = 0.0031546 k( 273) = ( 0.5967649 0.5967649 0.3064701), wk = 0.0031546 k( 274) = ( 0.5933091 0.5933091 0.3133819), wk = 0.0031546 k( 275) = ( 0.5898532 0.5898532 0.3202937), wk = 0.0031546 k( 276) = ( 0.5863973 0.5863973 0.3272055), wk = 0.0031546 k( 277) = ( 0.5829414 0.5829414 0.3341172), wk = 0.0031546 k( 278) = ( 0.5794855 0.5794855 0.3410290), wk = 0.0031546 k( 279) = ( 0.5760296 0.5760296 0.3479408), wk = 0.0031546 k( 280) = ( 0.5725737 0.5725737 0.3548526), wk = 0.0031546 k( 281) = ( 0.5691178 0.5691178 0.3617644), wk = 0.0031546 k( 282) = ( 0.5656619 0.5656619 0.3686761), wk = 0.0031546 k( 283) = ( 0.5622060 0.5622060 0.3755879), wk = 0.0031546 k( 284) = ( 0.5587501 0.5587501 0.3824997), wk = 0.0031546 k( 285) = ( 0.5552943 0.5552943 0.3894115), wk = 0.0031546 k( 286) = ( 0.5518384 0.5518384 0.3963233), wk = 0.0031546 k( 287) = ( 0.5483825 0.5483825 0.4032350), wk = 0.0031546 k( 288) = ( 0.5449266 0.5449266 0.4101468), wk = 0.0031546 k( 289) = ( 0.5414707 0.5414707 0.4170586), wk = 0.0031546 k( 290) = ( 0.5380148 0.5380148 0.4239704), wk = 0.0031546 k( 291) = ( 0.5345589 0.5345589 0.4308822), wk = 0.0031546 k( 292) = ( 0.5311030 0.5311030 0.4377940), wk = 0.0031546 k( 293) = ( 0.5276471 0.5276471 0.4447057), wk = 0.0031546 k( 294) = ( 0.5241912 0.5241912 0.4516175), wk = 0.0031546 k( 295) = ( 0.5207354 0.5207353 0.4585293), wk = 0.0031546 k( 296) = ( 0.5172794 0.5172794 0.4654411), wk = 0.0031546 k( 297) = ( 0.5138236 0.5138236 0.4723529), wk = 0.0031546 k( 298) = ( 0.5103677 0.5103677 0.4792647), wk = 0.0031546 k( 299) = ( 0.5069118 0.5069118 0.4861764), wk = 0.0031546 k( 300) = ( 0.5034559 0.5034559 0.4930882), wk = 0.0031546 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 302) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 303) = ( 0.5211961 0.0227353 0.0227353), wk = 0.0031546 k( 304) = ( 0.5423923 0.0454705 0.0454705), wk = 0.0031546 k( 305) = ( 0.5635884 0.0682058 0.0682058), wk = 0.0031546 k( 306) = ( 0.5847845 0.0909411 0.0909411), wk = 0.0031546 k( 307) = ( 0.6059807 0.1136763 0.1136763), wk = 0.0031546 k( 308) = ( 0.6271768 0.1364116 0.1364116), wk = 0.0031546 k( 309) = ( 0.6483729 0.1591469 0.1591469), wk = 0.0031546 k( 310) = ( 0.6695690 0.1818821 0.1818821), wk = 0.0031546 k( 311) = ( 0.6907652 0.2046174 0.2046174), wk = 0.0031546 k( 312) = ( 0.7119613 0.2273527 0.2273527), wk = 0.0031546 k( 313) = ( 0.7331574 0.2500879 0.2500879), wk = 0.0031546 k( 314) = ( 0.7543536 0.2728232 0.2728232), wk = 0.0031546 k( 315) = ( 0.7755497 0.2955585 0.2955585), wk = 0.0031546 k( 316) = ( 0.7967458 0.3182937 0.3182937), wk = 0.0031546 k( 317) = ( 0.8179420 0.3410290 0.3410290), wk = 0.0031546 Dense grid: 83523 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 30279 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 218, 40) NL pseudopotentials 0.23 Mb ( 109, 136) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.02 Mb ( 2320) G-vector shells 0.01 Mb ( 1963) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 218, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KScS2.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.5 secs Computing kpt #: 6 total cpu time spent up to now is 7.1 secs Computing kpt #: 7 total cpu time spent up to now is 7.7 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 8.9 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.1 secs Computing kpt #: 12 total cpu time spent up to now is 10.7 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 11.9 secs Computing kpt #: 15 total cpu time spent up to now is 12.5 secs Computing kpt #: 16 total cpu time spent up to now is 13.1 secs Computing kpt #: 17 total cpu time spent up to now is 13.7 secs Computing kpt #: 18 total cpu time spent up to now is 14.2 secs Computing kpt #: 19 total cpu time spent up to now is 14.8 secs Computing kpt #: 20 total cpu time spent up to now is 15.4 secs Computing kpt #: 21 total cpu time spent up to now is 16.0 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.1 secs Computing kpt #: 24 total cpu time spent up to now is 17.7 secs Computing kpt #: 25 total cpu time spent up to now is 18.3 secs Computing kpt #: 26 total cpu time spent up to now is 18.8 secs Computing kpt #: 27 total cpu time spent up to now is 19.4 secs Computing kpt #: 28 total cpu time spent up to now is 20.0 secs Computing kpt #: 29 total cpu time spent up to now is 20.6 secs Computing kpt #: 30 total cpu time spent up to now is 21.1 secs Computing kpt #: 31 total cpu time spent up to now is 21.7 secs Computing kpt #: 32 total cpu time spent up to now is 22.3 secs Computing kpt #: 33 total cpu time spent up to now is 22.9 secs Computing kpt #: 34 total cpu time spent up to now is 23.5 secs Computing kpt #: 35 total cpu time spent up to now is 24.1 secs Computing kpt #: 36 total cpu time spent up to now is 24.7 secs Computing kpt #: 37 total cpu time spent up to now is 25.3 secs Computing kpt #: 38 total cpu time spent up to now is 25.9 secs Computing kpt #: 39 total cpu time spent up to now is 26.6 secs Computing kpt #: 40 total cpu time spent up to now is 27.3 secs Computing kpt #: 41 total cpu time spent up to now is 28.1 secs Computing kpt #: 42 total cpu time spent up to now is 28.8 secs Computing kpt #: 43 total cpu time spent up to now is 29.6 secs Computing kpt #: 44 total cpu time spent up to now is 30.3 secs Computing kpt #: 45 total cpu time spent up to now is 31.0 secs Computing kpt #: 46 total cpu time spent up to now is 31.7 secs Computing kpt #: 47 total cpu time spent up to now is 32.5 secs Computing kpt #: 48 total cpu time spent up to now is 33.2 secs Computing kpt #: 49 total cpu time spent up to now is 33.9 secs Computing kpt #: 50 total cpu time spent up to now is 34.6 secs Computing kpt #: 51 total cpu time spent up to now is 35.3 secs Computing kpt #: 52 total cpu time spent up to now is 36.0 secs Computing kpt #: 53 total cpu time spent up to now is 36.6 secs Computing kpt #: 54 total cpu time spent up to now is 37.2 secs Computing kpt #: 55 total cpu time spent up to now is 37.8 secs Computing kpt #: 56 total cpu time spent up to now is 38.5 secs Computing kpt #: 57 total cpu time spent up to now is 39.0 secs Computing kpt #: 58 total cpu time spent up to now is 39.6 secs Computing kpt #: 59 total cpu time spent up to now is 40.2 secs Computing kpt #: 60 total cpu time spent up to now is 40.8 secs Computing kpt #: 61 total cpu time spent up to now is 41.4 secs Computing kpt #: 62 total cpu time spent up to now is 42.0 secs Computing kpt #: 63 total cpu time spent up to now is 42.6 secs Computing kpt #: 64 total cpu time spent up to now is 43.2 secs Computing kpt #: 65 total cpu time spent up to now is 43.8 secs Computing kpt #: 66 total cpu time spent up to now is 44.4 secs Computing kpt #: 67 total cpu time spent up to now is 44.9 secs Computing kpt #: 68 total cpu time spent up to now is 45.5 secs Computing kpt #: 69 total cpu time spent up to now is 46.1 secs Computing kpt #: 70 total cpu time spent up to now is 46.7 secs Computing kpt #: 71 total cpu time spent up to now is 47.3 secs Computing kpt #: 72 total cpu time spent up to now is 47.8 secs Computing kpt #: 73 total cpu time spent up to now is 48.4 secs Computing kpt #: 74 total cpu time spent up to now is 49.0 secs Computing kpt #: 75 total cpu time spent up to now is 49.6 secs Computing kpt #: 76 total cpu time spent up to now is 50.2 secs Computing kpt #: 77 total cpu time spent up to now is 50.8 secs Computing kpt #: 78 total cpu time spent up to now is 51.4 secs Computing kpt #: 79 total cpu time spent up to now is 51.9 secs Computing kpt #: 80 total cpu time spent up to now is 52.6 secs Computing kpt #: 81 total cpu time spent up to now is 53.4 secs Computing kpt #: 82 total cpu time spent up to now is 54.4 secs Computing kpt #: 83 total cpu time spent up to now is 55.3 secs Computing kpt #: 84 total cpu time spent up to now is 56.0 secs Computing kpt #: 85 total cpu time spent up to now is 56.6 secs Computing kpt #: 86 total cpu time spent up to now is 57.2 secs Computing kpt #: 87 total cpu time spent up to now is 57.8 secs Computing kpt #: 88 total cpu time spent up to now is 58.4 secs Computing kpt #: 89 total cpu time spent up to now is 58.9 secs Computing kpt #: 90 total cpu time spent up to now is 59.5 secs Computing kpt #: 91 total cpu time spent up to now is 60.1 secs Computing kpt #: 92 total cpu time spent up to now is 60.7 secs Computing kpt #: 93 total cpu time spent up to now is 61.3 secs Computing kpt #: 94 total cpu time spent up to now is 61.9 secs Computing kpt #: 95 total cpu time spent up to now is 62.5 secs Computing kpt #: 96 total cpu time spent up to now is 63.0 secs Computing kpt #: 97 total cpu time spent up to now is 63.6 secs Computing kpt #: 98 total cpu time spent up to now is 64.2 secs Computing kpt #: 99 total cpu time spent up to now is 64.8 secs Computing kpt #: 100 total cpu time spent up to now is 65.4 secs Computing kpt #: 101 total cpu time spent up to now is 66.0 secs Computing kpt #: 102 total cpu time spent up to now is 66.6 secs Computing kpt #: 103 total cpu time spent up to now is 67.2 secs Computing kpt #: 104 total cpu time spent up to now is 68.2 secs Computing kpt #: 105 total cpu time spent up to now is 68.9 secs Computing kpt #: 106 total cpu time spent up to now is 69.5 secs Computing kpt #: 107 total cpu time spent up to now is 70.1 secs Computing kpt #: 108 total cpu time spent up to now is 70.7 secs Computing kpt #: 109 total cpu time spent up to now is 71.3 secs Computing kpt #: 110 total cpu time spent up to now is 71.9 secs Computing kpt #: 111 total cpu time spent up to now is 72.4 secs Computing kpt #: 112 total cpu time spent up to now is 73.0 secs Computing kpt #: 113 total cpu time spent up to now is 73.6 secs Computing kpt #: 114 total cpu time spent up to now is 74.2 secs Computing kpt #: 115 total cpu time spent up to now is 74.8 secs Computing kpt #: 116 total cpu time spent up to now is 75.4 secs Computing kpt #: 117 total cpu time spent up to now is 75.9 secs Computing kpt #: 118 total cpu time spent up to now is 76.5 secs Computing kpt #: 119 total cpu time spent up to now is 77.1 secs Computing kpt #: 120 total cpu time spent up to now is 77.7 secs Computing kpt #: 121 total cpu time spent up to now is 78.3 secs Computing kpt #: 122 total cpu time spent up to now is 78.8 secs Computing kpt #: 123 total cpu time spent up to now is 79.4 secs Computing kpt #: 124 total cpu time spent up to now is 80.0 secs Computing kpt #: 125 total cpu time spent up to now is 80.5 secs Computing kpt #: 126 total cpu time spent up to now is 81.1 secs Computing kpt #: 127 total cpu time spent up to now is 81.7 secs Computing kpt #: 128 total cpu time spent up to now is 82.3 secs Computing kpt #: 129 total cpu time spent up to now is 82.9 secs Computing kpt #: 130 total cpu time spent up to now is 83.4 secs Computing kpt #: 131 total cpu time spent up to now is 84.1 secs Computing kpt #: 132 total cpu time spent up to now is 84.7 secs Computing kpt #: 133 total cpu time spent up to now is 85.4 secs Computing kpt #: 134 total cpu time spent up to now is 86.1 secs Computing kpt #: 135 total cpu time spent up to now is 86.8 secs Computing kpt #: 136 total cpu time spent up to now is 87.5 secs Computing kpt #: 137 total cpu time spent up to now is 88.2 secs Computing kpt #: 138 total cpu time spent up to now is 88.9 secs Computing kpt #: 139 total cpu time spent up to now is 89.6 secs Computing kpt #: 140 total cpu time spent up to now is 90.3 secs Computing kpt #: 141 total cpu time spent up to now is 91.0 secs Computing kpt #: 142 total cpu time spent up to now is 91.7 secs Computing kpt #: 143 total cpu time spent up to now is 92.5 secs Computing kpt #: 144 total cpu time spent up to now is 93.2 secs Computing kpt #: 145 total cpu time spent up to now is 93.9 secs Computing kpt #: 146 total cpu time spent up to now is 94.6 secs Computing kpt #: 147 total cpu time spent up to now is 95.3 secs Computing kpt #: 148 total cpu time spent up to now is 96.0 secs Computing kpt #: 149 total cpu time spent up to now is 96.6 secs Computing kpt #: 150 total cpu time spent up to now is 97.2 secs Computing kpt #: 151 total cpu time spent up to now is 97.7 secs Computing kpt #: 152 total cpu time spent up to now is 98.3 secs Computing kpt #: 153 total cpu time spent up to now is 98.9 secs Computing kpt #: 154 total cpu time spent up to now is 99.5 secs Computing kpt #: 155 total cpu time spent up to now is 100.1 secs Computing kpt #: 156 total cpu time spent up to now is 100.6 secs Computing kpt #: 157 total cpu time spent up to now is 101.2 secs Computing kpt #: 158 total cpu time spent up to now is 101.8 secs Computing kpt #: 159 total cpu time spent up to now is 102.3 secs Computing kpt #: 160 total cpu time spent up to now is 102.9 secs Computing kpt #: 161 total cpu time spent up to now is 103.5 secs Computing kpt #: 162 total cpu time spent up to now is 104.0 secs Computing kpt #: 163 total cpu time spent up to now is 104.6 secs Computing kpt #: 164 total cpu time spent up to now is 105.2 secs Computing kpt #: 165 total cpu time spent up to now is 105.8 secs Computing kpt #: 166 total cpu time spent up to now is 106.4 secs Computing kpt #: 167 total cpu time spent up to now is 107.0 secs Computing kpt #: 168 total cpu time spent up to now is 107.6 secs Computing kpt #: 169 total cpu time spent up to now is 108.3 secs Computing kpt #: 170 total cpu time spent up to now is 109.0 secs Computing kpt #: 171 total cpu time spent up to now is 109.7 secs Computing kpt #: 172 total cpu time spent up to now is 110.4 secs Computing kpt #: 173 total cpu time spent up to now is 111.2 secs Computing kpt #: 174 total cpu time spent up to now is 111.9 secs Computing kpt #: 175 total cpu time spent up to now is 112.6 secs Computing kpt #: 176 total cpu time spent up to now is 113.3 secs Computing kpt #: 177 total cpu time spent up to now is 114.0 secs Computing kpt #: 178 total cpu time spent up to now is 114.7 secs Computing kpt #: 179 total cpu time spent up to now is 115.4 secs Computing kpt #: 180 total cpu time spent up to now is 116.0 secs Computing kpt #: 181 total cpu time spent up to now is 116.6 secs Computing kpt #: 182 total cpu time spent up to now is 117.2 secs Computing kpt #: 183 total cpu time spent up to now is 117.7 secs Computing kpt #: 184 total cpu time spent up to now is 118.3 secs Computing kpt #: 185 total cpu time spent up to now is 118.9 secs Computing kpt #: 186 total cpu time spent up to now is 119.5 secs Computing kpt #: 187 total cpu time spent up to now is 120.1 secs Computing kpt #: 188 total cpu time spent up to now is 120.7 secs Computing kpt #: 189 total cpu time spent up to now is 121.2 secs Computing kpt #: 190 total cpu time spent up to now is 121.8 secs Computing kpt #: 191 total cpu time spent up to now is 122.4 secs Computing kpt #: 192 total cpu time spent up to now is 123.0 secs Computing kpt #: 193 total cpu time spent up to now is 123.5 secs Computing kpt #: 194 total cpu time spent up to now is 124.1 secs Computing kpt #: 195 total cpu time spent up to now is 124.7 secs Computing kpt #: 196 total cpu time spent up to now is 125.2 secs Computing kpt #: 197 total cpu time spent up to now is 125.8 secs Computing kpt #: 198 total cpu time spent up to now is 126.3 secs Computing kpt #: 199 total cpu time spent up to now is 126.9 secs Computing kpt #: 200 total cpu time spent up to now is 127.5 secs Computing kpt #: 201 total cpu time spent up to now is 128.0 secs Computing kpt #: 202 total cpu time spent up to now is 128.6 secs Computing kpt #: 203 total cpu time spent up to now is 129.2 secs Computing kpt #: 204 total cpu time spent up to now is 129.8 secs Computing kpt #: 205 total cpu time spent up to now is 130.3 secs Computing kpt #: 206 total cpu time spent up to now is 130.9 secs Computing kpt #: 207 total cpu time spent up to now is 131.5 secs Computing kpt #: 208 total cpu time spent up to now is 132.1 secs Computing kpt #: 209 total cpu time spent up to now is 132.7 secs Computing kpt #: 210 total cpu time spent up to now is 133.3 secs Computing kpt #: 211 total cpu time spent up to now is 133.8 secs Computing kpt #: 212 total cpu time spent up to now is 134.4 secs Computing kpt #: 213 total cpu time spent up to now is 135.0 secs Computing kpt #: 214 total cpu time spent up to now is 135.6 secs Computing kpt #: 215 total cpu time spent up to now is 136.2 secs Computing kpt #: 216 total cpu time spent up to now is 136.8 secs Computing kpt #: 217 total cpu time spent up to now is 137.5 secs Computing kpt #: 218 total cpu time spent up to now is 138.2 secs Computing kpt #: 219 total cpu time spent up to now is 138.9 secs Computing kpt #: 220 total cpu time spent up to now is 139.6 secs Computing kpt #: 221 total cpu time spent up to now is 140.3 secs Computing kpt #: 222 total cpu time spent up to now is 140.8 secs Computing kpt #: 223 total cpu time spent up to now is 141.4 secs Computing kpt #: 224 total cpu time spent up to now is 142.0 secs Computing kpt #: 225 total cpu time spent up to now is 142.6 secs Computing kpt #: 226 total cpu time spent up to now is 143.2 secs Computing kpt #: 227 total cpu time spent up to now is 143.8 secs Computing kpt #: 228 total cpu time spent up to now is 144.4 secs Computing kpt #: 229 total cpu time spent up to now is 145.0 secs Computing kpt #: 230 total cpu time spent up to now is 145.6 secs Computing kpt #: 231 total cpu time spent up to now is 146.1 secs Computing kpt #: 232 total cpu time spent up to now is 146.7 secs Computing kpt #: 233 total cpu time spent up to now is 147.3 secs Computing kpt #: 234 total cpu time spent up to now is 147.9 secs Computing kpt #: 235 total cpu time spent up to now is 148.5 secs Computing kpt #: 236 total cpu time spent up to now is 149.1 secs Computing kpt #: 237 total cpu time spent up to now is 149.6 secs Computing kpt #: 238 total cpu time spent up to now is 150.2 secs Computing kpt #: 239 total cpu time spent up to now is 150.8 secs Computing kpt #: 240 total cpu time spent up to now is 151.4 secs Computing kpt #: 241 total cpu time spent up to now is 152.0 secs Computing kpt #: 242 total cpu time spent up to now is 152.6 secs Computing kpt #: 243 total cpu time spent up to now is 153.2 secs Computing kpt #: 244 total cpu time spent up to now is 153.8 secs Computing kpt #: 245 total cpu time spent up to now is 154.4 secs Computing kpt #: 246 total cpu time spent up to now is 154.9 secs Computing kpt #: 247 total cpu time spent up to now is 155.5 secs Computing kpt #: 248 total cpu time spent up to now is 156.1 secs Computing kpt #: 249 total cpu time spent up to now is 156.7 secs Computing kpt #: 250 total cpu time spent up to now is 157.3 secs Computing kpt #: 251 total cpu time spent up to now is 157.9 secs Computing kpt #: 252 total cpu time spent up to now is 158.5 secs Computing kpt #: 253 total cpu time spent up to now is 159.0 secs Computing kpt #: 254 total cpu time spent up to now is 159.6 secs Computing kpt #: 255 total cpu time spent up to now is 160.2 secs Computing kpt #: 256 total cpu time spent up to now is 160.8 secs Computing kpt #: 257 total cpu time spent up to now is 161.4 secs Computing kpt #: 258 total cpu time spent up to now is 162.0 secs Computing kpt #: 259 total cpu time spent up to now is 162.6 secs Computing kpt #: 260 total cpu time spent up to now is 163.2 secs Computing kpt #: 261 total cpu time spent up to now is 163.8 secs Computing kpt #: 262 total cpu time spent up to now is 164.4 secs Computing kpt #: 263 total cpu time spent up to now is 165.0 secs Computing kpt #: 264 total cpu time spent up to now is 165.8 secs Computing kpt #: 265 total cpu time spent up to now is 166.9 secs Computing kpt #: 266 total cpu time spent up to now is 167.6 secs Computing kpt #: 267 total cpu time spent up to now is 168.2 secs Computing kpt #: 268 total cpu time spent up to now is 168.8 secs Computing kpt #: 269 total cpu time spent up to now is 169.4 secs Computing kpt #: 270 total cpu time spent up to now is 170.0 secs Computing kpt #: 271 total cpu time spent up to now is 170.6 secs Computing kpt #: 272 total cpu time spent up to now is 171.1 secs Computing kpt #: 273 total cpu time spent up to now is 171.7 secs Computing kpt #: 274 total cpu time spent up to now is 172.3 secs Computing kpt #: 275 total cpu time spent up to now is 172.9 secs Computing kpt #: 276 total cpu time spent up to now is 173.5 secs Computing kpt #: 277 total cpu time spent up to now is 174.0 secs Computing kpt #: 278 total cpu time spent up to now is 174.6 secs Computing kpt #: 279 total cpu time spent up to now is 175.2 secs Computing kpt #: 280 total cpu time spent up to now is 175.7 secs Computing kpt #: 281 total cpu time spent up to now is 176.3 secs Computing kpt #: 282 total cpu time spent up to now is 176.9 secs Computing kpt #: 283 total cpu time spent up to now is 177.4 secs Computing kpt #: 284 total cpu time spent up to now is 178.0 secs Computing kpt #: 285 total cpu time spent up to now is 178.6 secs Computing kpt #: 286 total cpu time spent up to now is 179.2 secs Computing kpt #: 287 total cpu time spent up to now is 179.9 secs Computing kpt #: 288 total cpu time spent up to now is 180.4 secs Computing kpt #: 289 total cpu time spent up to now is 181.0 secs Computing kpt #: 290 total cpu time spent up to now is 181.6 secs Computing kpt #: 291 total cpu time spent up to now is 182.1 secs Computing kpt #: 292 total cpu time spent up to now is 182.7 secs Computing kpt #: 293 total cpu time spent up to now is 183.3 secs Computing kpt #: 294 total cpu time spent up to now is 183.9 secs Computing kpt #: 295 total cpu time spent up to now is 184.5 secs Computing kpt #: 296 total cpu time spent up to now is 185.1 secs Computing kpt #: 297 total cpu time spent up to now is 185.8 secs Computing kpt #: 298 total cpu time spent up to now is 186.5 secs Computing kpt #: 299 total cpu time spent up to now is 187.2 secs Computing kpt #: 300 total cpu time spent up to now is 187.9 secs Computing kpt #: 301 total cpu time spent up to now is 188.6 secs Computing kpt #: 302 total cpu time spent up to now is 189.3 secs Computing kpt #: 303 total cpu time spent up to now is 190.0 secs Computing kpt #: 304 total cpu time spent up to now is 190.8 secs Computing kpt #: 305 total cpu time spent up to now is 191.5 secs Computing kpt #: 306 total cpu time spent up to now is 192.2 secs Computing kpt #: 307 total cpu time spent up to now is 192.8 secs Computing kpt #: 308 total cpu time spent up to now is 193.4 secs Computing kpt #: 309 total cpu time spent up to now is 194.0 secs Computing kpt #: 310 total cpu time spent up to now is 194.6 secs Computing kpt #: 311 total cpu time spent up to now is 195.2 secs Computing kpt #: 312 total cpu time spent up to now is 195.8 secs Computing kpt #: 313 total cpu time spent up to now is 196.4 secs Computing kpt #: 314 total cpu time spent up to now is 197.0 secs Computing kpt #: 315 total cpu time spent up to now is 197.6 secs Computing kpt #: 316 total cpu time spent up to now is 198.2 secs Computing kpt #: 317 total cpu time spent up to now is 198.7 secs ethr = 3.13E-08, avg # of iterations = 19.1 total cpu time spent up to now is 198.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3799 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8912 -6.8912 -6.5389 -6.5389 -6.3999 -6.3999 -5.7945 -5.7945 -4.5150 -4.5150 2.7424 2.7424 4.4267 4.4267 4.4637 4.4637 5.7627 5.7627 6.1659 6.1659 6.2275 6.2275 8.6677 8.6677 8.6687 8.6687 8.8958 8.8958 10.1697 10.1697 k = 0.0102-0.0183-0.0110 ( 3790 PWs) bands (ev): -42.8228 -42.8228 -23.1038 -23.1038 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8910 -6.8910 -6.5392 -6.5392 -6.4003 -6.4003 -5.7933 -5.7933 -4.5152 -4.5152 2.7437 2.7437 4.4257 4.4257 4.4627 4.4627 5.7635 5.7635 6.1618 6.1618 6.2234 6.2234 8.6688 8.6688 8.6705 8.6705 8.8969 8.8969 10.1733 10.1733 k = 0.0204-0.0366-0.0221 ( 3791 PWs) bands (ev): -42.8227 -42.8227 -23.1037 -23.1037 -21.7433 -21.7433 -21.2520 -21.2520 -21.2090 -21.2090 -6.8905 -6.8905 -6.5402 -6.5402 -6.4017 -6.4017 -5.7899 -5.7899 -4.5159 -4.5159 2.7474 2.7474 4.4220 4.4220 4.4603 4.4603 5.7657 5.7657 6.1487 6.1487 6.2120 6.2120 8.6709 8.6709 8.6768 8.6768 8.9003 8.9003 10.1839 10.1839 k = 0.0306-0.0548-0.0331 ( 3793 PWs) bands (ev): -42.8227 -42.8227 -23.1035 -23.1035 -21.7434 -21.7434 -21.2521 -21.2521 -21.2092 -21.2092 -6.8896 -6.8896 -6.5418 -6.5418 -6.4038 -6.4038 -5.7842 -5.7842 -4.5171 -4.5171 2.7535 2.7535 4.4145 4.4145 4.4577 4.4577 5.7693 5.7693 6.1247 6.1247 6.1959 6.1959 8.6738 8.6738 8.6874 8.6874 8.9060 8.9060 10.2012 10.2012 k = 0.0408-0.0731-0.0441 ( 3797 PWs) bands (ev): -42.8227 -42.8227 -23.1032 -23.1032 -21.7436 -21.7436 -21.2522 -21.2522 -21.2096 -21.2096 -6.8884 -6.8884 -6.5441 -6.5441 -6.4067 -6.4067 -5.7763 -5.7763 -4.5187 -4.5187 2.7621 2.7621 4.4021 4.4021 4.4564 4.4564 5.7739 5.7739 6.0885 6.0885 6.1774 6.1774 8.6771 8.6771 8.7020 8.7020 8.9144 8.9144 10.2243 10.2243 k = 0.0510-0.0914-0.0552 ( 3788 PWs) bands (ev): -42.8226 -42.8226 -23.1028 -23.1028 -21.7438 -21.7438 -21.2523 -21.2523 -21.2101 -21.2101 -6.8869 -6.8869 -6.5470 -6.5470 -6.4103 -6.4103 -5.7663 -5.7663 -4.5207 -4.5207 2.7731 2.7731 4.3849 4.3849 4.4565 4.4565 5.7790 5.7790 6.0406 6.0406 6.1573 6.1573 8.6799 8.6799 8.7204 8.7204 8.9257 8.9257 10.2516 10.2516 k = 0.0612-0.1097-0.0662 ( 3785 PWs) bands (ev): -42.8226 -42.8226 -23.1023 -23.1023 -21.7440 -21.7440 -21.2524 -21.2524 -21.2106 -21.2106 -6.8851 -6.8851 -6.5506 -6.5506 -6.4144 -6.4144 -5.7543 -5.7543 -4.5232 -4.5232 2.7864 2.7864 4.3632 4.3632 4.4579 4.4579 5.7838 5.7838 5.9830 5.9830 6.1352 6.1352 8.6818 8.6818 8.7423 8.7423 8.9400 8.9400 10.2805 10.2805 k = 0.0714-0.1280-0.0772 ( 3784 PWs) bands (ev): -42.8225 -42.8225 -23.1018 -23.1018 -21.7443 -21.7443 -21.2525 -21.2525 -21.2113 -21.2113 -6.8830 -6.8830 -6.5549 -6.5549 -6.4190 -6.4190 -5.7404 -5.7404 -4.5260 -4.5260 2.8019 2.8019 4.3378 4.3378 4.4603 4.4603 5.7864 5.7864 5.9187 5.9187 6.1111 6.1111 8.6822 8.6822 8.7673 8.7673 8.9573 8.9573 10.3058 10.3058 k = 0.0816-0.1463-0.0883 ( 3774 PWs) bands (ev): -42.8224 -42.8224 -23.1011 -23.1011 -21.7446 -21.7446 -21.2526 -21.2526 -21.2121 -21.2121 -6.8806 -6.8806 -6.5599 -6.5599 -6.4238 -6.4238 -5.7248 -5.7248 -4.5293 -4.5293 2.8197 2.8197 4.3093 4.3093 4.4634 4.4634 5.7781 5.7781 5.8574 5.8574 6.0848 6.0848 8.6809 8.6809 8.7952 8.7952 8.9776 8.9776 10.3193 10.3193 k = 0.0918-0.1645-0.0993 ( 3775 PWs) bands (ev): -42.8223 -42.8223 -23.1004 -23.1004 -21.7450 -21.7450 -21.2528 -21.2528 -21.2129 -21.2129 -6.8780 -6.8780 -6.5655 -6.5655 -6.4288 -6.4288 -5.7075 -5.7075 -4.5329 -4.5329 2.8396 2.8396 4.2781 4.2781 4.4671 4.4671 5.7309 5.7309 5.8281 5.8281 6.0566 6.0566 8.6777 8.6777 8.8254 8.8254 9.0006 9.0006 10.3168 10.3168 k = 0.1020-0.1828-0.1103 ( 3772 PWs) bands (ev): -42.8222 -42.8222 -23.0997 -23.0997 -21.7454 -21.7454 -21.2530 -21.2530 -21.2138 -21.2138 -6.8753 -6.8753 -6.5717 -6.5717 -6.4340 -6.4340 -5.6886 -5.6886 -4.5368 -4.5368 2.8615 2.8615 4.2448 4.2448 4.4713 4.4713 5.6521 5.6521 5.8240 5.8240 6.0266 6.0266 8.6726 8.6726 8.8577 8.8577 9.0260 9.0260 10.3032 10.3032 k = 0.1122-0.2011-0.1213 ( 3760 PWs) bands (ev): -42.8221 -42.8221 -23.0988 -23.0988 -21.7459 -21.7459 -21.2532 -21.2532 -21.2148 -21.2148 -6.8724 -6.8724 -6.5785 -6.5785 -6.4391 -6.4391 -5.6684 -5.6684 -4.5410 -4.5410 2.8852 2.8852 4.2096 4.2096 4.4760 4.4760 5.5633 5.5633 5.8244 5.8244 5.9952 5.9952 8.6658 8.6658 8.8917 8.8917 9.0535 9.0535 10.2845 10.2845 k = 0.1224-0.2194-0.1324 ( 3759 PWs) bands (ev): -42.8219 -42.8219 -23.0979 -23.0979 -21.7464 -21.7464 -21.2535 -21.2535 -21.2159 -21.2159 -6.8694 -6.8694 -6.5857 -6.5857 -6.4442 -6.4442 -5.6468 -5.6468 -4.5456 -4.5456 2.9108 2.9108 4.1730 4.1730 4.4811 4.4811 5.4696 5.4696 5.8244 5.8244 5.9627 5.9627 8.6574 8.6574 8.9270 8.9270 9.0827 9.0827 10.2644 10.2644 k = 0.1327-0.2377-0.1434 ( 3756 PWs) bands (ev): -42.8218 -42.8218 -23.0970 -23.0970 -21.7470 -21.7470 -21.2538 -21.2538 -21.2170 -21.2170 -6.8664 -6.8664 -6.5934 -6.5934 -6.4492 -6.4492 -5.6241 -5.6241 -4.5503 -4.5503 2.9380 2.9380 4.1352 4.1352 4.4866 4.4866 5.3728 5.3728 5.8224 5.8224 5.9297 5.9297 8.6475 8.6475 8.9632 8.9632 9.1133 9.1133 10.2448 10.2448 k = 0.1429-0.2559-0.1544 ( 3758 PWs) bands (ev): -42.8217 -42.8217 -23.0959 -23.0959 -21.7476 -21.7476 -21.2541 -21.2541 -21.2182 -21.2182 -6.8635 -6.8635 -6.6013 -6.6013 -6.4540 -6.4540 -5.6003 -5.6003 -4.5553 -4.5553 2.9666 2.9666 4.0965 4.0965 4.4924 4.4924 5.2741 5.2741 5.8173 5.8173 5.8971 5.8971 8.6363 8.6363 8.9999 8.9999 9.1452 9.1452 10.2265 10.2265 k = 0.1531-0.2742-0.1655 ( 3762 PWs) bands (ev): -42.8215 -42.8215 -23.0948 -23.0948 -21.7482 -21.7482 -21.2545 -21.2545 -21.2194 -21.2194 -6.8607 -6.8607 -6.6094 -6.6094 -6.4586 -6.4586 -5.5755 -5.5755 -4.5604 -4.5604 2.9965 2.9965 4.0573 4.0573 4.4985 4.4985 5.1743 5.1743 5.8069 5.8069 5.8669 5.8669 8.6240 8.6240 9.0368 9.0368 9.1780 9.1780 10.2101 10.2101 k = 0.1633-0.2925-0.1765 ( 3766 PWs) bands (ev): -42.8214 -42.8214 -23.0937 -23.0937 -21.7489 -21.7489 -21.2549 -21.2549 -21.2206 -21.2206 -6.8583 -6.8583 -6.6174 -6.6174 -6.4630 -6.4630 -5.5499 -5.5499 -4.5657 -4.5657 3.0275 3.0275 4.0178 4.0178 4.5048 4.5048 5.0741 5.0741 5.7883 5.7883 5.8420 5.8420 8.6106 8.6106 9.0736 9.0736 9.2116 9.2116 10.1959 10.1959 k = 0.1735-0.3108-0.1875 ( 3762 PWs) bands (ev): -42.8212 -42.8212 -23.0925 -23.0925 -21.7495 -21.7495 -21.2554 -21.2554 -21.2218 -21.2218 -6.8563 -6.8563 -6.6252 -6.6252 -6.4673 -6.4673 -5.5235 -5.5235 -4.5711 -4.5711 3.0593 3.0593 3.9782 3.9782 4.5114 4.5114 4.9743 4.9743 5.7609 5.7609 5.8231 5.8231 8.5963 8.5963 9.1100 9.1100 9.2457 9.2457 10.1841 10.1841 k = 0.1837-0.3291-0.1986 ( 3767 PWs) bands (ev): -42.8210 -42.8210 -23.0913 -23.0913 -21.7503 -21.7503 -21.2559 -21.2559 -21.2231 -21.2231 -6.8549 -6.8549 -6.6326 -6.6326 -6.4713 -6.4713 -5.4964 -5.4964 -4.5766 -4.5766 3.0916 3.0916 3.9387 3.9387 4.5181 4.5181 4.8754 4.8754 5.7282 5.7282 5.8066 5.8066 8.5813 8.5813 9.1457 9.1457 9.2802 9.2802 10.1748 10.1748 k = 0.1939-0.3473-0.2096 ( 3770 PWs) bands (ev): -42.8208 -42.8208 -23.0901 -23.0901 -21.7510 -21.7510 -21.2564 -21.2564 -21.2244 -21.2244 -6.8543 -6.8543 -6.6393 -6.6393 -6.4751 -6.4751 -5.4688 -5.4688 -4.5821 -4.5821 3.1241 3.1241 3.8996 3.8996 4.5250 4.5250 4.7780 4.7780 5.6933 5.6933 5.7896 5.7896 8.5656 8.5656 9.1804 9.1804 9.3150 9.3150 10.1681 10.1681 k = 0.2041-0.3656-0.2206 ( 3769 PWs) bands (ev): -42.8207 -42.8207 -23.0888 -23.0888 -21.7518 -21.7518 -21.2570 -21.2570 -21.2256 -21.2256 -6.8545 -6.8545 -6.6453 -6.6453 -6.4787 -6.4787 -5.4406 -5.4406 -4.5877 -4.5877 3.1564 3.1564 3.8609 3.8609 4.5320 4.5320 4.6830 4.6830 5.6576 5.6576 5.7709 5.7709 8.5494 8.5494 9.2141 9.2141 9.3498 9.3498 10.1639 10.1639 k = 0.2143-0.3839-0.2317 ( 3773 PWs) bands (ev): -42.8205 -42.8205 -23.0875 -23.0875 -21.7526 -21.7526 -21.2577 -21.2577 -21.2268 -21.2268 -6.8558 -6.8558 -6.6503 -6.6503 -6.4821 -6.4821 -5.4121 -5.4121 -4.5933 -4.5933 3.1879 3.1879 3.8229 3.8229 4.5387 4.5387 4.5911 4.5911 5.6217 5.6217 5.7499 5.7499 8.5329 8.5329 9.2464 9.2464 9.3844 9.3844 10.1624 10.1624 k = 0.2245-0.4022-0.2427 ( 3777 PWs) bands (ev): -42.8203 -42.8203 -23.0862 -23.0862 -21.7534 -21.7534 -21.2584 -21.2584 -21.2280 -21.2280 -6.8582 -6.8582 -6.6541 -6.6541 -6.4853 -6.4853 -5.3834 -5.3834 -4.5988 -4.5988 3.2180 3.2180 3.7857 3.7857 4.5016 4.5016 4.5470 4.5470 5.5860 5.5860 5.7266 5.7266 8.5161 8.5161 9.2773 9.2773 9.4185 9.4185 10.1637 10.1637 k = 0.2347-0.4205-0.2537 ( 3781 PWs) bands (ev): -42.8201 -42.8201 -23.0848 -23.0848 -21.7542 -21.7542 -21.2591 -21.2591 -21.2291 -21.2291 -6.8618 -6.8618 -6.6568 -6.6568 -6.4882 -6.4882 -5.3544 -5.3544 -4.6043 -4.6043 3.2459 3.2459 3.7497 3.7497 4.4181 4.4181 4.5537 4.5537 5.5506 5.5506 5.7008 5.7008 8.4992 8.4992 9.3066 9.3066 9.4519 9.4519 10.1680 10.1680 k = 0.2449-0.4388-0.2648 ( 3783 PWs) bands (ev): -42.8199 -42.8199 -23.0835 -23.0835 -21.7551 -21.7551 -21.2600 -21.2600 -21.2302 -21.2302 -6.8666 -6.8666 -6.6584 -6.6584 -6.4909 -6.4909 -5.3254 -5.3254 -4.6097 -4.6097 3.2706 3.2706 3.7150 3.7150 4.3399 4.3399 4.5607 4.5607 5.5158 5.5158 5.6725 5.6725 8.4822 8.4822 9.3344 9.3344 9.4841 9.4841 10.1754 10.1754 k = 0.2551-0.4570-0.2758 ( 3790 PWs) bands (ev): -42.8197 -42.8197 -23.0821 -23.0821 -21.7559 -21.7559 -21.2608 -21.2608 -21.2312 -21.2312 -6.8725 -6.8725 -6.6588 -6.6588 -6.4934 -6.4934 -5.2963 -5.2963 -4.6150 -4.6150 3.2906 3.2906 3.6819 3.6819 4.2686 4.2686 4.5677 4.5677 5.4818 5.4818 5.6420 5.6420 8.4654 8.4654 9.3606 9.3606 9.5148 9.5148 10.1862 10.1862 k = 0.2653-0.4753-0.2868 ( 3789 PWs) bands (ev): -42.8195 -42.8195 -23.0808 -23.0808 -21.7568 -21.7568 -21.2617 -21.2617 -21.2322 -21.2322 -6.8793 -6.8793 -6.6582 -6.6582 -6.4955 -6.4955 -5.2673 -5.2673 -4.6203 -4.6203 3.3044 3.3044 3.6507 3.6507 4.2056 4.2056 4.5747 4.5747 5.4485 5.4485 5.6093 5.6093 8.4488 8.4488 9.3851 9.3851 9.5436 9.5436 10.2008 10.2008 k = 0.2755-0.4936-0.2978 ( 3794 PWs) bands (ev): -42.8194 -42.8194 -23.0794 -23.0794 -21.7576 -21.7576 -21.2627 -21.2627 -21.2331 -21.2331 -6.8870 -6.8870 -6.6568 -6.6568 -6.4974 -6.4974 -5.2386 -5.2386 -4.6254 -4.6254 3.3104 3.3104 3.6218 3.6218 4.1525 4.1525 4.5815 4.5815 5.4161 5.4161 5.5746 5.5746 8.4325 8.4325 9.4081 9.4081 9.5700 9.5700 10.2194 10.2194 k = 0.2857-0.5119-0.3089 ( 3793 PWs) bands (ev): -42.8192 -42.8192 -23.0781 -23.0781 -21.7585 -21.7585 -21.2637 -21.2637 -21.2339 -21.2339 -6.8954 -6.8954 -6.6547 -6.6547 -6.4989 -6.4989 -5.2101 -5.2101 -4.6304 -4.6304 3.3071 3.3071 3.5952 3.5952 4.1107 4.1107 4.5882 4.5882 5.3847 5.3847 5.5381 5.5381 8.4166 8.4166 9.4295 9.4295 9.5936 9.5936 10.2423 10.2423 k = 0.2959-0.5302-0.3199 ( 3795 PWs) bands (ev): -42.8190 -42.8190 -23.0768 -23.0768 -21.7593 -21.7593 -21.2647 -21.2647 -21.2347 -21.2347 -6.9042 -6.9042 -6.6522 -6.6522 -6.5002 -6.5002 -5.1819 -5.1819 -4.6353 -4.6353 3.2940 3.2940 3.5705 3.5705 4.0812 4.0812 4.5947 4.5947 5.3543 5.3543 5.4999 5.4999 8.4011 8.4011 9.4494 9.4494 9.6143 9.6143 10.2697 10.2697 k = 0.3061-0.5484-0.3309 ( 3794 PWs) bands (ev): -42.8188 -42.8188 -23.0755 -23.0755 -21.7602 -21.7602 -21.2658 -21.2658 -21.2354 -21.2354 -6.9134 -6.9134 -6.6493 -6.6493 -6.5010 -6.5010 -5.1542 -5.1542 -4.6401 -4.6401 3.2715 3.2715 3.5472 3.5472 4.0644 4.0644 4.6010 4.6010 5.3250 5.3250 5.4604 5.4604 8.3862 8.3862 9.4680 9.4680 9.6320 9.6320 10.3015 10.3015 k = 0.3163-0.5667-0.3420 ( 3794 PWs) bands (ev): -42.8186 -42.8186 -23.0742 -23.0742 -21.7610 -21.7610 -21.2668 -21.2668 -21.2360 -21.2360 -6.9228 -6.9228 -6.6462 -6.6462 -6.5015 -6.5015 -5.1271 -5.1271 -4.6448 -4.6448 3.2411 3.2411 3.5247 3.5247 4.0594 4.0594 4.6071 4.6071 5.2968 5.2968 5.4197 5.4197 8.3719 8.3719 9.4852 9.4852 9.6466 9.6466 10.3376 10.3376 k = 0.3265-0.5850-0.3530 ( 3793 PWs) bands (ev): -42.8185 -42.8185 -23.0730 -23.0730 -21.7618 -21.7618 -21.2679 -21.2679 -21.2366 -21.2366 -6.9322 -6.9322 -6.6431 -6.6431 -6.5017 -6.5017 -5.1005 -5.1005 -4.6493 -4.6493 3.2047 3.2047 3.5026 3.5026 4.0647 4.0647 4.6129 4.6129 5.2696 5.2696 5.3781 5.3781 8.3582 8.3582 9.5012 9.5012 9.6585 9.6585 10.3776 10.3776 k = 0.3367-0.6033-0.3640 ( 3793 PWs) bands (ev): -42.8183 -42.8183 -23.0718 -23.0718 -21.7626 -21.7626 -21.2690 -21.2690 -21.2371 -21.2371 -6.9416 -6.9416 -6.6401 -6.6401 -6.5015 -6.5015 -5.0747 -5.0747 -4.6538 -4.6538 3.1641 3.1641 3.4810 3.4810 4.0784 4.0784 4.6185 4.6185 5.2433 5.2433 5.3361 5.3361 8.3452 8.3452 9.5161 9.5161 9.6678 9.6678 10.4211 10.4211 k = 0.3469-0.6216-0.3751 ( 3794 PWs) bands (ev): -42.8181 -42.8181 -23.0707 -23.0707 -21.7633 -21.7633 -21.2700 -21.2700 -21.2375 -21.2375 -6.9508 -6.9508 -6.6372 -6.6372 -6.5009 -6.5009 -5.0496 -5.0496 -4.6583 -4.6583 3.1212 3.1212 3.4601 3.4601 4.0986 4.0986 4.6238 4.6238 5.2178 5.2178 5.2941 5.2941 8.3329 8.3329 9.5298 9.5298 9.6750 9.6750 10.4674 10.4674 k = 0.3571-0.6399-0.3861 ( 3791 PWs) bands (ev): -42.8180 -42.8180 -23.0696 -23.0696 -21.7640 -21.7640 -21.2710 -21.2710 -21.2380 -21.2380 -6.9597 -6.9597 -6.6346 -6.6346 -6.4999 -6.4999 -5.0254 -5.0254 -4.6626 -4.6626 3.0773 3.0773 3.4403 3.4403 4.1237 4.1237 4.6287 4.6287 5.1922 5.1922 5.2530 5.2530 8.3213 8.3213 9.5426 9.5426 9.6805 9.6805 10.5158 10.5158 k = 0.3673-0.6581-0.3971 ( 3789 PWs) bands (ev): -42.8178 -42.8178 -23.0686 -23.0686 -21.7647 -21.7647 -21.2720 -21.2720 -21.2383 -21.2383 -6.9684 -6.9684 -6.6322 -6.6322 -6.4987 -6.4987 -5.0020 -5.0020 -4.6670 -4.6670 3.0335 3.0335 3.4217 3.4217 4.1524 4.1524 4.6334 4.6334 5.1649 5.1649 5.2148 5.2148 8.3105 8.3105 9.5544 9.5544 9.6846 9.6846 10.5657 10.5657 k = 0.3776-0.6764-0.4082 ( 3781 PWs) bands (ev): -42.8177 -42.8177 -23.0676 -23.0676 -21.7654 -21.7654 -21.2730 -21.2730 -21.2386 -21.2386 -6.9766 -6.9766 -6.6300 -6.6300 -6.4972 -6.4972 -4.9797 -4.9797 -4.6714 -4.6714 2.9907 2.9907 3.4045 3.4045 4.1837 4.1837 4.6377 4.6377 5.1332 5.1332 5.1824 5.1824 8.3004 8.3004 9.5653 9.5653 9.6877 9.6877 10.6160 10.6160 k = 0.3878-0.6947-0.4192 ( 3773 PWs) bands (ev): -42.8176 -42.8176 -23.0667 -23.0667 -21.7660 -21.7660 -21.2739 -21.2739 -21.2389 -21.2389 -6.9843 -6.9843 -6.6282 -6.6282 -6.4956 -6.4956 -4.9584 -4.9584 -4.6757 -4.6757 2.9497 2.9497 3.3887 3.3887 4.2169 4.2169 4.6417 4.6417 5.0959 5.0959 5.1571 5.1571 8.2910 8.2910 9.5753 9.5753 9.6900 9.6900 10.6658 10.6658 k = 0.3980-0.7130-0.4302 ( 3773 PWs) bands (ev): -42.8175 -42.8175 -23.0658 -23.0658 -21.7665 -21.7665 -21.2747 -21.2747 -21.2392 -21.2392 -6.9916 -6.9916 -6.6266 -6.6266 -6.4937 -6.4937 -4.9382 -4.9382 -4.6801 -4.6801 2.9110 2.9110 3.3743 3.3743 4.2514 4.2514 4.6454 4.6454 5.0553 5.0553 5.1369 5.1369 8.2824 8.2824 9.5845 9.5845 9.6917 9.6917 10.7140 10.7140 k = 0.4082-0.7313-0.4413 ( 3771 PWs) bands (ev): -42.8174 -42.8174 -23.0650 -23.0650 -21.7671 -21.7671 -21.2755 -21.2755 -21.2394 -21.2394 -6.9983 -6.9983 -6.6254 -6.6254 -6.4918 -6.4918 -4.9192 -4.9192 -4.6846 -4.6846 2.8750 2.8750 3.3615 3.3615 4.2868 4.2868 4.6487 4.6487 5.0133 5.0133 5.1199 5.1199 8.2746 8.2746 9.5928 9.5928 9.6931 9.6931 10.7591 10.7591 k = 0.4184-0.7495-0.4523 ( 3771 PWs) bands (ev): -42.8173 -42.8173 -23.0643 -23.0643 -21.7675 -21.7675 -21.2762 -21.2762 -21.2396 -21.2396 -7.0044 -7.0044 -6.6243 -6.6243 -6.4899 -6.4899 -4.9014 -4.9014 -4.6892 -4.6892 2.8420 2.8420 3.3500 3.3500 4.3229 4.3229 4.6517 4.6517 4.9710 4.9710 5.1053 5.1053 8.2676 8.2676 9.6002 9.6002 9.6943 9.6943 10.7994 10.7994 k = 0.4286-0.7678-0.4633 ( 3768 PWs) bands (ev): -42.8172 -42.8172 -23.0637 -23.0637 -21.7680 -21.7680 -21.2769 -21.2769 -21.2397 -21.2397 -7.0098 -7.0098 -6.6235 -6.6235 -6.4881 -6.4881 -4.8850 -4.8850 -4.6937 -4.6937 2.8125 2.8125 3.3400 3.3400 4.3592 4.3592 4.6543 4.6543 4.9288 4.9288 5.0926 5.0926 8.2614 8.2614 9.6068 9.6068 9.6953 9.6953 10.8330 10.8330 k = 0.4388-0.7861-0.4744 ( 3762 PWs) bands (ev): -42.8171 -42.8171 -23.0631 -23.0631 -21.7683 -21.7683 -21.2774 -21.2774 -21.2398 -21.2398 -7.0146 -7.0146 -6.6228 -6.6228 -6.4864 -6.4864 -4.8700 -4.8700 -4.6983 -4.6983 2.7865 2.7865 3.3314 3.3314 4.3958 4.3958 4.6566 4.6566 4.8871 4.8871 5.0818 5.0818 8.2560 8.2560 9.6126 9.6126 9.6962 9.6962 10.8580 10.8580 k = 0.4490-0.8044-0.4854 ( 3764 PWs) bands (ev): -42.8170 -42.8170 -23.0627 -23.0627 -21.7687 -21.7687 -21.2779 -21.2779 -21.2400 -21.2400 -7.0187 -7.0187 -6.6223 -6.6223 -6.4848 -6.4848 -4.8566 -4.8566 -4.7028 -4.7028 2.7642 2.7642 3.3242 3.3242 4.4323 4.4323 4.6585 4.6585 4.8462 4.8462 5.0728 5.0728 8.2513 8.2513 9.6175 9.6175 9.6970 9.6970 10.8739 10.8739 k = 0.4592-0.8227-0.4964 ( 3764 PWs) bands (ev): -42.8170 -42.8170 -23.0623 -23.0623 -21.7689 -21.7689 -21.2783 -21.2783 -21.2401 -21.2401 -7.0221 -7.0221 -6.6219 -6.6219 -6.4835 -6.4835 -4.8450 -4.8450 -4.7071 -4.7071 2.7458 2.7458 3.3184 3.3184 4.4684 4.4684 4.6602 4.6602 4.8063 4.8063 5.0654 5.0654 8.2475 8.2475 9.6215 9.6215 9.6977 9.6977 10.8822 10.8822 k = 0.4694-0.8409-0.5074 ( 3764 PWs) bands (ev): -42.8169 -42.8169 -23.0620 -23.0620 -21.7691 -21.7691 -21.2786 -21.2786 -21.2401 -21.2401 -7.0247 -7.0247 -6.6216 -6.6216 -6.4824 -6.4824 -4.8354 -4.8354 -4.7110 -4.7110 2.7314 2.7314 3.3139 3.3139 4.5037 4.5037 4.6616 4.6616 4.7680 4.7680 5.0597 5.0597 8.2446 8.2446 9.6246 9.6246 9.6982 9.6982 10.8853 10.8853 k = 0.4796-0.8592-0.5185 ( 3764 PWs) bands (ev): -42.8169 -42.8169 -23.0618 -23.0618 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0266 -7.0266 -6.6214 -6.6214 -6.4816 -6.4816 -4.8281 -4.8281 -4.7141 -4.7141 2.7211 2.7211 3.3106 3.3106 4.5367 4.5367 4.6629 4.6629 4.7325 4.7325 5.0556 5.0556 8.2425 8.2425 9.6269 9.6269 9.6987 9.6987 10.8859 10.8859 k = 0.4898-0.8775-0.5295 ( 3766 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0278 -7.0278 -6.6213 -6.6213 -6.4811 -6.4811 -4.8235 -4.8235 -4.7162 -4.7162 2.7148 2.7148 3.3087 3.3087 4.5640 4.5640 4.6645 4.6645 4.7029 4.7029 5.0531 5.0531 8.2412 8.2412 9.6282 9.6282 9.6989 9.6989 10.8856 10.8856 k = 0.5000-0.8958-0.5405 ( 3770 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0282 -7.0282 -6.6213 -6.6213 -6.4810 -6.4810 -4.8219 -4.8219 -4.7169 -4.7169 2.7128 2.7128 3.3081 3.3081 4.5758 4.5758 4.6662 4.6662 4.6891 4.6891 5.0523 5.0523 8.2408 8.2408 9.6286 9.6286 9.6990 9.6990 10.8854 10.8854 k = 0.5000-0.8958-0.5405 ( 3770 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0282 -7.0282 -6.6213 -6.6213 -6.4810 -6.4810 -4.8219 -4.8219 -4.7169 -4.7169 2.7128 2.7128 3.3081 3.3081 4.5758 4.5758 4.6662 4.6662 4.6891 4.6891 5.0523 5.0523 8.2408 8.2408 9.6286 9.6286 9.6990 9.6990 10.8854 10.8854 k = 0.5000-0.8837-0.5605 ( 3776 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0280 -7.0280 -6.6215 -6.6215 -6.4811 -6.4811 -4.8217 -4.8217 -4.7168 -4.7168 2.7137 2.7137 3.3083 3.3083 4.5752 4.5752 4.6595 4.6595 4.6951 4.6951 5.0489 5.0489 8.2440 8.2440 9.6282 9.6282 9.6983 9.6983 10.8735 10.8735 k = 0.5000-0.8717-0.5805 ( 3774 PWs) bands (ev): -42.8169 -42.8169 -23.0615 -23.0615 -21.7695 -21.7695 -21.2790 -21.2790 -21.2404 -21.2404 -7.0274 -7.0274 -6.6221 -6.6221 -6.4816 -6.4816 -4.8210 -4.8210 -4.7165 -4.7165 2.7166 2.7166 3.3091 3.3091 4.5732 4.5732 4.6470 4.6470 4.7057 4.7057 5.0389 5.0389 8.2537 8.2537 9.6268 9.6268 9.6961 9.6961 10.8502 10.8502 k = 0.5000-0.8596-0.6004 ( 3770 PWs) bands (ev): -42.8169 -42.8169 -23.0615 -23.0615 -21.7695 -21.7695 -21.2789 -21.2789 -21.2406 -21.2406 -7.0263 -7.0263 -6.6231 -6.6231 -6.4824 -6.4824 -4.8199 -4.8199 -4.7159 -4.7159 2.7215 2.7215 3.3102 3.3102 4.5697 4.5697 4.6332 4.6332 4.7165 4.7165 5.0228 5.0228 8.2696 8.2696 9.6245 9.6245 9.6925 9.6925 10.8236 10.8236 k = 0.5000-0.8476-0.6204 ( 3774 PWs) bands (ev): -42.8168 -42.8168 -23.0614 -23.0614 -21.7695 -21.7695 -21.2787 -21.2787 -21.2410 -21.2410 -7.0249 -7.0249 -6.6245 -6.6245 -6.4834 -6.4834 -4.8184 -4.8184 -4.7152 -4.7152 2.7283 2.7283 3.3119 3.3119 4.5642 4.5642 4.6191 4.6191 4.7266 4.7266 5.0011 5.0011 8.2913 8.2913 9.6214 9.6214 9.6874 9.6874 10.7952 10.7952 k = 0.5000-0.8355-0.6404 ( 3776 PWs) bands (ev): -42.8168 -42.8168 -23.0612 -23.0612 -21.7696 -21.7696 -21.2785 -21.2785 -21.2414 -21.2414 -7.0230 -7.0230 -6.6263 -6.6263 -6.4847 -6.4847 -4.8164 -4.8164 -4.7143 -4.7143 2.7370 2.7370 3.3139 3.3139 4.5564 4.5564 4.6050 4.6050 4.7354 4.7354 4.9750 4.9750 8.3183 8.3183 9.6177 9.6177 9.6811 9.6811 10.7656 10.7656 k = 0.5000-0.8235-0.6604 ( 3776 PWs) bands (ev): -42.8168 -42.8168 -23.0611 -23.0611 -21.7696 -21.7696 -21.2783 -21.2783 -21.2419 -21.2419 -7.0208 -7.0208 -6.6287 -6.6287 -6.4861 -6.4861 -4.8140 -4.8140 -4.7132 -4.7132 2.7476 2.7476 3.3164 3.3164 4.5458 4.5458 4.5908 4.5908 4.7430 4.7430 4.9457 4.9457 8.3498 8.3498 9.6135 9.6135 9.6734 9.6734 10.7351 10.7351 k = 0.5000-0.8114-0.6803 ( 3778 PWs) bands (ev): -42.8168 -42.8168 -23.0609 -23.0609 -21.7697 -21.7697 -21.2781 -21.2781 -21.2424 -21.2424 -7.0182 -7.0182 -6.6315 -6.6315 -6.4876 -6.4876 -4.8113 -4.8113 -4.7119 -4.7119 2.7601 2.7601 3.3192 3.3192 4.5320 4.5320 4.5762 4.5762 4.7490 4.7490 4.9150 4.9150 8.3852 8.3852 9.6090 9.6090 9.6645 9.6645 10.7042 10.7042 k = 0.5000-0.7994-0.7003 ( 3776 PWs) bands (ev): -42.8168 -42.8168 -23.0607 -23.0607 -21.7697 -21.7697 -21.2777 -21.2777 -21.2431 -21.2431 -7.0153 -7.0153 -6.6348 -6.6348 -6.4891 -6.4891 -4.8082 -4.8082 -4.7105 -4.7105 2.7745 2.7745 3.3224 3.3224 4.5146 4.5146 4.5607 4.5607 4.7534 4.7534 4.8847 4.8847 8.4238 8.4238 9.6044 9.6044 9.6545 9.6545 10.6732 10.6732 k = 0.5000-0.7873-0.7203 ( 3778 PWs) bands (ev): -42.8167 -42.8167 -23.0605 -23.0605 -21.7698 -21.7698 -21.2774 -21.2774 -21.2438 -21.2438 -7.0120 -7.0120 -6.6387 -6.6387 -6.4906 -6.4906 -4.8047 -4.8047 -4.7090 -4.7090 2.7906 2.7906 3.3258 3.3258 4.4921 4.4921 4.5446 4.5446 4.7559 4.7559 4.8568 4.8568 8.4649 8.4649 9.5997 9.5997 9.6435 9.6435 10.6426 10.6426 k = 0.5000-0.7753-0.7402 ( 3782 PWs) bands (ev): -42.8167 -42.8167 -23.0603 -23.0603 -21.7699 -21.7699 -21.2770 -21.2770 -21.2446 -21.2446 -7.0084 -7.0084 -6.6432 -6.6432 -6.4920 -6.4920 -4.8009 -4.8009 -4.7074 -4.7074 2.8086 2.8086 3.3294 3.3294 4.4631 4.4631 4.5286 4.5286 4.7565 4.7565 4.8329 4.8329 8.5076 8.5076 9.5950 9.5950 9.6317 9.6317 10.6128 10.6128 k = 0.5000-0.7632-0.7602 ( 3784 PWs) bands (ev): -42.8167 -42.8167 -23.0600 -23.0600 -21.7700 -21.7700 -21.2766 -21.2766 -21.2454 -21.2454 -7.0046 -7.0046 -6.6482 -6.6482 -6.4933 -6.4933 -4.7968 -4.7968 -4.7057 -4.7057 2.8283 2.8283 3.3331 3.3331 4.4265 4.4265 4.5136 4.5136 4.7551 4.7551 4.8141 4.8141 8.5513 8.5513 9.5904 9.5904 9.6195 9.6195 10.5843 10.5843 k = 0.5000-0.7512-0.7802 ( 3792 PWs) bands (ev): -42.8166 -42.8166 -23.0597 -23.0597 -21.7701 -21.7701 -21.2762 -21.2762 -21.2463 -21.2463 -7.0004 -7.0004 -6.6537 -6.6537 -6.4944 -6.4944 -4.7925 -4.7925 -4.7041 -4.7041 2.8497 2.8497 3.3369 3.3369 4.3825 4.3825 4.5001 4.5001 4.7520 4.7520 4.8001 4.8001 8.5954 8.5954 9.5855 9.5855 9.6073 9.6073 10.5574 10.5574 k = 0.5000-0.7391-0.8001 ( 3786 PWs) bands (ev): -42.8166 -42.8166 -23.0595 -23.0595 -21.7702 -21.7702 -21.2757 -21.2757 -21.2472 -21.2472 -6.9961 -6.9961 -6.6597 -6.6597 -6.4952 -6.4952 -4.7879 -4.7879 -4.7024 -4.7024 2.8728 2.8728 3.3407 3.3407 4.3323 4.3323 4.4881 4.4881 4.7480 4.7480 4.7898 4.7898 8.6391 8.6391 9.5791 9.5791 9.5968 9.5968 10.5325 10.5325 k = 0.5000-0.7271-0.8201 ( 3788 PWs) bands (ev): -42.8165 -42.8165 -23.0592 -23.0592 -21.7703 -21.7703 -21.2752 -21.2752 -21.2482 -21.2482 -6.9915 -6.9915 -6.6662 -6.6662 -6.4959 -6.4959 -4.7831 -4.7831 -4.7008 -4.7008 2.8974 2.8974 3.3445 3.3445 4.2772 4.2772 4.4777 4.4777 4.7436 4.7436 4.7818 4.7818 8.6819 8.6819 9.5695 9.5695 9.5897 9.5897 10.5099 10.5099 k = 0.5000-0.7150-0.8401 ( 3790 PWs) bands (ev): -42.8165 -42.8165 -23.0589 -23.0589 -21.7704 -21.7704 -21.2747 -21.2747 -21.2492 -21.2492 -6.9868 -6.9868 -6.6730 -6.6730 -6.4963 -6.4963 -4.7781 -4.7781 -4.6994 -4.6994 2.9237 2.9237 3.3481 3.3481 4.2186 4.2186 4.4689 4.4689 4.7392 4.7392 4.7750 4.7750 8.7232 8.7232 9.5574 9.5574 9.5856 9.5856 10.4899 10.4899 k = 0.5000-0.7030-0.8600 ( 3780 PWs) bands (ev): -42.8165 -42.8165 -23.0586 -23.0586 -21.7705 -21.7705 -21.2741 -21.2741 -21.2502 -21.2502 -6.9821 -6.9821 -6.6800 -6.6800 -6.4966 -6.4966 -4.7730 -4.7730 -4.6980 -4.6980 2.9514 2.9514 3.3515 3.3515 4.1578 4.1578 4.4618 4.4618 4.7347 4.7347 4.7689 4.7689 8.7625 8.7625 9.5446 9.5446 9.5829 9.5829 10.4730 10.4730 k = 0.5000-0.6909-0.8800 ( 3786 PWs) bands (ev): -42.8164 -42.8164 -23.0583 -23.0583 -21.7707 -21.7707 -21.2735 -21.2735 -21.2513 -21.2513 -6.9772 -6.9772 -6.6873 -6.6873 -6.4966 -6.4966 -4.7678 -4.7678 -4.6968 -4.6968 2.9805 2.9805 3.3546 3.3546 4.0956 4.0956 4.4562 4.4562 4.7298 4.7298 4.7635 4.7635 8.7993 8.7993 9.5320 9.5320 9.5809 9.5809 10.4593 10.4593 k = 0.5000-0.6789-0.9000 ( 3780 PWs) bands (ev): -42.8164 -42.8164 -23.0580 -23.0580 -21.7708 -21.7708 -21.2729 -21.2729 -21.2524 -21.2524 -6.9724 -6.9724 -6.6945 -6.6945 -6.4965 -6.4965 -4.7625 -4.7625 -4.6959 -4.6959 3.0109 3.0109 3.3574 3.3574 4.0330 4.0330 4.4523 4.4523 4.7241 4.7241 4.7590 4.7590 8.8331 8.8331 9.5203 9.5203 9.5791 9.5791 10.4491 10.4491 k = 0.5000-0.6668-0.9200 ( 3784 PWs) bands (ev): -42.8163 -42.8163 -23.0578 -23.0578 -21.7709 -21.7709 -21.2723 -21.2723 -21.2534 -21.2534 -6.9677 -6.9677 -6.7018 -6.7018 -6.4962 -6.4962 -4.7572 -4.7572 -4.6952 -4.6952 3.0425 3.0425 3.3598 3.3598 3.9705 3.9705 4.4501 4.4501 4.7174 4.7174 4.7552 4.7552 8.8634 8.8634 9.5098 9.5098 9.5771 9.5771 10.4428 10.4428 k = 0.5000-0.6548-0.9399 ( 3782 PWs) bands (ev): -42.8163 -42.8163 -23.0575 -23.0575 -21.7710 -21.7710 -21.2717 -21.2717 -21.2545 -21.2545 -6.9632 -6.9632 -6.7088 -6.7088 -6.4959 -6.4959 -4.7518 -4.7518 -4.6948 -4.6948 3.0753 3.0753 3.3616 3.3616 3.9089 3.9089 4.4495 4.4495 4.7100 4.7100 4.7522 4.7522 8.8899 8.8899 9.5011 9.5011 9.5747 9.5747 10.4404 10.4404 k = 0.5000-0.6427-0.9599 ( 3778 PWs) bands (ev): -42.8163 -42.8163 -23.0572 -23.0572 -21.7711 -21.7711 -21.2710 -21.2710 -21.2555 -21.2555 -6.9588 -6.9588 -6.7155 -6.7155 -6.4954 -6.4954 -4.7465 -4.7465 -4.6948 -4.6948 3.1090 3.1090 3.3630 3.3630 3.8485 3.8485 4.4505 4.4505 4.7021 4.7021 4.7496 4.7496 8.9122 8.9122 9.4945 9.4945 9.5716 9.5716 10.4422 10.4422 k = 0.5000-0.6307-0.9799 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0570 -23.0570 -21.7712 -21.7712 -21.2704 -21.2704 -21.2565 -21.2565 -6.9548 -6.9548 -6.7217 -6.7217 -6.4949 -6.4949 -4.7412 -4.7412 -4.6952 -4.6952 3.1435 3.1435 3.3638 3.3638 3.7900 3.7900 4.4529 4.4529 4.6943 4.6943 4.7471 4.7471 8.9302 8.9302 9.4902 9.4902 9.5676 9.5676 10.4482 10.4482 k = 0.5000-0.6186-0.9998 ( 3776 PWs) bands (ev): -42.8162 -42.8162 -23.0568 -23.0568 -21.7713 -21.7713 -21.2698 -21.2698 -21.2574 -21.2574 -6.9513 -6.9513 -6.7273 -6.7273 -6.4944 -6.4944 -4.7360 -4.7360 -4.6961 -4.6961 3.1785 3.1785 3.3640 3.3640 3.7339 3.7339 4.4565 4.4565 4.6871 4.6871 4.7445 4.7445 8.9436 8.9436 9.4885 9.4885 9.5624 9.5624 10.4585 10.4585 k = 0.5000-0.6066-1.0198 ( 3774 PWs) bands (ev): -42.8162 -42.8162 -23.0566 -23.0566 -21.7713 -21.7713 -21.2692 -21.2692 -21.2582 -21.2582 -6.9482 -6.9482 -6.7321 -6.7321 -6.4939 -6.4939 -4.7309 -4.7309 -4.6974 -4.6974 3.2136 3.2136 3.3636 3.3636 3.6807 3.6807 4.4611 4.4611 4.6811 4.6811 4.7416 4.7416 8.9526 8.9526 9.4893 9.4893 9.5560 9.5560 10.4730 10.4730 k = 0.5000-0.5945-1.0398 ( 3774 PWs) bands (ev): -42.8162 -42.8162 -23.0565 -23.0565 -21.7714 -21.7714 -21.2687 -21.2687 -21.2589 -21.2589 -6.9457 -6.9457 -6.7361 -6.7361 -6.4935 -6.4935 -4.7259 -4.7259 -4.6993 -4.6993 3.2481 3.2481 3.3626 3.3626 3.6313 3.6313 4.4664 4.4664 4.6769 4.6769 4.7381 4.7381 8.9576 8.9576 9.4925 9.4925 9.5483 9.5483 10.4915 10.4915 k = 0.5000-0.5825-1.0597 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0564 -23.0564 -21.7715 -21.7715 -21.2683 -21.2683 -21.2595 -21.2595 -6.9438 -6.9438 -6.7391 -6.7391 -6.4932 -6.4932 -4.7211 -4.7211 -4.7017 -4.7017 3.2809 3.2809 3.3610 3.3610 3.5871 3.5871 4.4718 4.4718 4.6751 4.6751 4.7341 4.7341 8.9587 8.9587 9.4974 9.4974 9.5394 9.5394 10.5137 10.5137 k = 0.5000-0.5705-1.0797 ( 3778 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2680 -21.2680 -21.2600 -21.2600 -6.9426 -6.9426 -6.7411 -6.7411 -6.4929 -6.4929 -4.7164 -4.7164 -4.7047 -4.7047 3.3094 3.3094 3.3589 3.3589 3.5505 3.5505 4.4771 4.4771 4.6763 4.6763 4.7293 4.7293 8.9567 8.9567 9.5029 9.5029 9.5303 9.5303 10.5393 10.5393 k = 0.5000-0.5584-1.0997 ( 3782 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2679 -21.2679 -21.2602 -21.2602 -6.9420 -6.9420 -6.7420 -6.7420 -6.4929 -6.4929 -4.7123 -4.7123 -4.7081 -4.7081 3.3291 3.3291 3.3564 3.3564 3.5261 3.5261 4.4818 4.4818 4.6810 4.6810 4.7238 4.7238 8.9519 8.9519 9.5041 9.5041 9.5254 9.5254 10.5678 10.5678 k = 0.5000-0.5464-1.1196 ( 3780 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2679 -21.2679 -21.2601 -21.2601 -6.9420 -6.9420 -6.7419 -6.7419 -6.4929 -6.4929 -4.7133 -4.7133 -4.7073 -4.7073 3.3341 3.3341 3.3535 3.3535 3.5201 3.5201 4.4859 4.4859 4.6893 4.6893 4.7178 4.7178 8.9451 8.9451 9.4951 9.4951 9.5303 9.5303 10.5987 10.5987 k = 0.5000-0.5343-1.1396 ( 3782 PWs) bands (ev): -42.8162 -42.8162 -23.0563 -23.0563 -21.7715 -21.7715 -21.2681 -21.2681 -21.2599 -21.2599 -6.9426 -6.9426 -6.7407 -6.7407 -6.4932 -6.4932 -4.7181 -4.7181 -4.7035 -4.7035 3.3240 3.3240 3.3494 3.3494 3.5336 3.5336 4.4893 4.4893 4.6998 4.6998 4.7126 4.7126 8.9366 8.9366 9.4810 9.4810 9.5395 9.5395 10.6314 10.6314 k = 0.5000-0.5223-1.1596 ( 3790 PWs) bands (ev): -42.8162 -42.8162 -23.0564 -23.0564 -21.7715 -21.7715 -21.2683 -21.2683 -21.2595 -21.2595 -6.9436 -6.9436 -6.7386 -6.7386 -6.4937 -6.4937 -4.7239 -4.7239 -4.6998 -4.6998 3.3043 3.3043 3.3447 3.3447 3.5603 3.5603 4.4924 4.4924 4.6994 4.6994 4.7212 4.7212 8.9269 8.9269 9.4646 9.4646 9.5499 9.5499 10.6652 10.6652 k = 0.8179-0.4395-1.0026 ( 3790 PWs) bands (ev): -42.8162 -42.8162 -23.0564 -23.0564 -21.7715 -21.7715 -21.2683 -21.2683 -21.2595 -21.2595 -6.9436 -6.9436 -6.7386 -6.7386 -6.4937 -6.4937 -4.7239 -4.7239 -4.6998 -4.6998 3.3043 3.3043 3.3447 3.3447 3.5603 3.5603 4.4924 4.4924 4.6994 4.6994 4.7212 4.7212 8.9269 8.9269 9.4646 9.4646 9.5499 9.5499 10.6652 10.6652 k = 0.8119-0.4288-0.9822 ( 3782 PWs) bands (ev): -42.8162 -42.8162 -23.0566 -23.0566 -21.7714 -21.7714 -21.2687 -21.2687 -21.2589 -21.2589 -6.9449 -6.9449 -6.7355 -6.7355 -6.4944 -6.4944 -4.7305 -4.7305 -4.6963 -4.6963 3.2807 3.2807 3.3398 3.3398 3.5947 3.5947 4.4957 4.4957 4.6908 4.6908 4.7406 4.7406 8.9162 8.9162 9.4462 9.4462 9.5609 9.5609 10.7001 10.7001 k = 0.8059-0.4180-0.9618 ( 3788 PWs) bands (ev): -42.8162 -42.8162 -23.0568 -23.0568 -21.7713 -21.7713 -21.2690 -21.2690 -21.2583 -21.2583 -6.9465 -6.9465 -6.7317 -6.7317 -6.4954 -6.4954 -4.7379 -4.7379 -4.6931 -4.6931 3.2571 3.2571 3.3346 3.3346 3.6329 3.6329 4.4995 4.4995 4.6807 4.6807 4.7639 4.7639 8.9051 8.9051 9.4265 9.4265 9.5719 9.5719 10.7240 10.7240 k = 0.7999-0.4073-0.9414 ( 3782 PWs) bands (ev): -42.8163 -42.8163 -23.0570 -23.0570 -21.7711 -21.7711 -21.2694 -21.2694 -21.2576 -21.2576 -6.9481 -6.9481 -6.7272 -6.7272 -6.4967 -6.4967 -4.7461 -4.7461 -4.6903 -4.6903 3.2353 3.2353 3.3293 3.3293 3.6729 3.6729 4.5042 4.5042 4.6695 4.6695 4.7902 4.7902 8.8939 8.8939 9.4055 9.4055 9.5827 9.5827 10.7088 10.7088 k = 0.7939-0.3965-0.9210 ( 3784 PWs) bands (ev): -42.8163 -42.8163 -23.0574 -23.0574 -21.7710 -21.7710 -21.2697 -21.2697 -21.2568 -21.2568 -6.9497 -6.9497 -6.7222 -6.7222 -6.4982 -6.4982 -4.7551 -4.7551 -4.6878 -4.6878 3.2161 3.2161 3.3239 3.3239 3.7139 3.7139 4.5103 4.5103 4.6574 4.6574 4.8189 4.8189 8.8827 8.8827 9.3834 9.3834 9.5930 9.5930 10.6938 10.6938 k = 0.7879-0.3858-0.9006 ( 3780 PWs) bands (ev): -42.8163 -42.8163 -23.0577 -23.0577 -21.7707 -21.7707 -21.2699 -21.2699 -21.2560 -21.2560 -6.9511 -6.9511 -6.7168 -6.7168 -6.5001 -6.5001 -4.7649 -4.7649 -4.6857 -4.6857 3.2000 3.2000 3.3185 3.3185 3.7554 3.7554 4.5180 4.5180 4.6445 4.6445 4.8498 4.8498 8.8717 8.8717 9.3602 9.3602 9.6028 9.6028 10.6791 10.6791 k = 0.7819-0.3750-0.8802 ( 3780 PWs) bands (ev): -42.8164 -42.8164 -23.0582 -23.0582 -21.7705 -21.7705 -21.2701 -21.2701 -21.2551 -21.2551 -6.9522 -6.9522 -6.7111 -6.7111 -6.5022 -6.5022 -4.7754 -4.7754 -4.6840 -4.6840 3.1872 3.1872 3.3132 3.3132 3.7968 3.7968 4.5276 4.5276 4.6309 4.6309 4.8824 4.8824 8.8612 8.8612 9.3362 9.3362 9.6120 9.6120 10.6648 10.6648 k = 0.7759-0.3643-0.8598 ( 3778 PWs) bands (ev): -42.8165 -42.8165 -23.0587 -23.0587 -21.7702 -21.7702 -21.2702 -21.2702 -21.2543 -21.2543 -6.9530 -6.9530 -6.7052 -6.7052 -6.5046 -6.5046 -4.7866 -4.7866 -4.6827 -4.6827 3.1778 3.1778 3.3081 3.3081 3.8381 3.8381 4.5391 4.5391 4.6167 4.6167 4.9166 4.9166 8.8512 8.8512 9.3113 9.3113 9.6207 9.6207 10.6507 10.6507 k = 0.7700-0.3535-0.8394 ( 3780 PWs) bands (ev): -42.8166 -42.8166 -23.0593 -23.0593 -21.7699 -21.7699 -21.2703 -21.2703 -21.2534 -21.2534 -6.9533 -6.9533 -6.6992 -6.6992 -6.5072 -6.5072 -4.7986 -4.7986 -4.6818 -4.6818 3.1719 3.1719 3.3034 3.3034 3.8788 3.8788 4.5527 4.5527 4.6022 4.6022 4.9521 4.9521 8.8418 8.8418 9.2857 9.2857 9.6288 9.6288 10.6369 10.6369 k = 0.7640-0.3428-0.8190 ( 3774 PWs) bands (ev): -42.8166 -42.8166 -23.0599 -23.0599 -21.7695 -21.7695 -21.2703 -21.2703 -21.2525 -21.2525 -6.9532 -6.9532 -6.6931 -6.6931 -6.5101 -6.5101 -4.8113 -4.8113 -4.6813 -4.6813 3.1694 3.1694 3.2993 3.2993 3.9189 3.9189 4.5676 4.5676 4.5884 4.5884 4.9886 4.9886 8.8331 8.8331 9.2594 9.2594 9.6363 9.6363 10.6233 10.6233 k = 0.7580-0.3321-0.7986 ( 3772 PWs) bands (ev): -42.8167 -42.8167 -23.0606 -23.0606 -21.7691 -21.7691 -21.2702 -21.2702 -21.2516 -21.2516 -6.9525 -6.9525 -6.6872 -6.6872 -6.5132 -6.5132 -4.8246 -4.8246 -4.6813 -4.6813 3.1703 3.1703 3.2957 3.2957 3.9581 3.9581 4.5693 4.5693 4.5900 4.5900 5.0259 5.0259 8.8251 8.8251 9.2327 9.2327 9.6433 9.6433 10.6098 10.6098 k = 0.7520-0.3213-0.7782 ( 3774 PWs) bands (ev): -42.8168 -42.8168 -23.0613 -23.0613 -21.7686 -21.7686 -21.2701 -21.2701 -21.2507 -21.2507 -6.9513 -6.9513 -6.6815 -6.6815 -6.5165 -6.5165 -4.8385 -4.8385 -4.6817 -4.6817 3.1745 3.1745 3.2930 3.2930 3.9963 3.9963 4.5556 4.5556 4.6095 4.6095 5.0639 5.0639 8.8179 8.8179 9.2056 9.2056 9.6497 9.6497 10.5964 10.5964 k = 0.7460-0.3106-0.7578 ( 3772 PWs) bands (ev): -42.8170 -42.8170 -23.0621 -23.0621 -21.7681 -21.7681 -21.2699 -21.2699 -21.2498 -21.2498 -6.9494 -6.9494 -6.6761 -6.6761 -6.5198 -6.5198 -4.8530 -4.8530 -4.6825 -4.6825 3.1817 3.1817 3.2911 3.2911 4.0334 4.0334 4.5412 4.5412 4.6323 4.6323 5.1022 5.1022 8.8116 8.8116 9.1782 9.1782 9.6558 9.6558 10.5831 10.5831 k = 0.7400-0.2998-0.7374 ( 3772 PWs) bands (ev): -42.8171 -42.8171 -23.0630 -23.0630 -21.7676 -21.7676 -21.2696 -21.2696 -21.2489 -21.2489 -6.9470 -6.9470 -6.6711 -6.6711 -6.5231 -6.5231 -4.8680 -4.8680 -4.6838 -4.6838 3.1919 3.1919 3.2903 3.2903 4.0691 4.0691 4.5273 4.5273 4.6576 4.6576 5.1407 5.1407 8.8060 8.8060 9.1507 9.1507 9.6614 9.6614 10.5699 10.5699 k = 0.7340-0.2891-0.7170 ( 3780 PWs) bands (ev): -42.8172 -42.8172 -23.0639 -23.0639 -21.7671 -21.7671 -21.2692 -21.2692 -21.2480 -21.2480 -6.9440 -6.9440 -6.6666 -6.6666 -6.5262 -6.5262 -4.8835 -4.8835 -4.6856 -4.6856 3.2047 3.2047 3.2906 3.2906 4.1034 4.1034 4.5142 4.5142 4.6852 4.6852 5.1791 5.1791 8.8013 8.8013 9.1234 9.1234 9.6667 9.6667 10.5568 10.5568 k = 0.7280-0.2783-0.6966 ( 3784 PWs) bands (ev): -42.8173 -42.8173 -23.0649 -23.0649 -21.7665 -21.7665 -21.2688 -21.2688 -21.2471 -21.2471 -6.9404 -6.9404 -6.6627 -6.6627 -6.5292 -6.5292 -4.8994 -4.8994 -4.6879 -4.6879 3.2199 3.2199 3.2922 3.2922 4.1362 4.1362 4.5024 4.5024 4.7150 4.7150 5.2172 5.2172 8.7975 8.7975 9.0962 9.0962 9.6716 9.6716 10.5439 10.5439 k = 0.7220-0.2676-0.6762 ( 3780 PWs) bands (ev): -42.8175 -42.8175 -23.0660 -23.0660 -21.7658 -21.7658 -21.2683 -21.2683 -21.2461 -21.2461 -6.9362 -6.9362 -6.6596 -6.6596 -6.5317 -6.5317 -4.9156 -4.9156 -4.6905 -4.6905 3.2370 3.2370 3.2953 3.2953 4.1674 4.1674 4.4921 4.4921 4.7470 4.7470 5.2548 5.2548 8.7945 8.7945 9.0695 9.0695 9.6761 9.6761 10.5311 10.5311 k = 0.7160-0.2568-0.6558 ( 3778 PWs) bands (ev): -42.8176 -42.8176 -23.0671 -23.0671 -21.7651 -21.7651 -21.2678 -21.2678 -21.2451 -21.2451 -6.9315 -6.9315 -6.6574 -6.6574 -6.5337 -6.5337 -4.9322 -4.9322 -4.6937 -4.6937 3.2558 3.2558 3.2998 3.2998 4.1971 4.1971 4.4837 4.4837 4.7810 4.7810 5.2915 5.2915 8.7923 8.7923 9.0434 9.0434 9.6803 9.6803 10.5186 10.5186 k = 0.7100-0.2461-0.6354 ( 3774 PWs) bands (ev): -42.8178 -42.8178 -23.0682 -23.0682 -21.7644 -21.7644 -21.2672 -21.2672 -21.2442 -21.2442 -6.9263 -6.9263 -6.6562 -6.6562 -6.5350 -6.5350 -4.9490 -4.9490 -4.6972 -4.6972 3.2756 3.2756 3.3059 3.3059 4.2253 4.2253 4.4775 4.4775 4.8171 4.8171 5.3272 5.3272 8.7909 8.7909 9.0181 9.0181 9.6842 9.6842 10.5066 10.5066 k = 0.7040-0.2353-0.6150 ( 3768 PWs) bands (ev): -42.8180 -42.8180 -23.0694 -23.0694 -21.7637 -21.7637 -21.2666 -21.2666 -21.2431 -21.2431 -6.9208 -6.9208 -6.6561 -6.6561 -6.5355 -6.5355 -4.9659 -4.9659 -4.7012 -4.7012 3.2960 3.2960 3.3138 3.3138 4.2524 4.2524 4.4737 4.4737 4.8550 4.8550 5.3616 5.3616 8.7903 8.7903 8.9938 8.9938 9.6875 9.6875 10.4952 10.4952 k = 0.6980-0.2246-0.5946 ( 3770 PWs) bands (ev): -42.8181 -42.8181 -23.0706 -23.0706 -21.7629 -21.7629 -21.2659 -21.2659 -21.2421 -21.2421 -6.9149 -6.9149 -6.6569 -6.6569 -6.5352 -6.5352 -4.9830 -4.9830 -4.7057 -4.7057 3.3161 3.3161 3.3238 3.3238 4.2786 4.2786 4.4723 4.4723 4.8946 4.8946 5.3944 5.3944 8.7904 8.7904 8.9706 8.9706 9.6902 9.6902 10.4844 10.4844 k = 0.6920-0.2138-0.5742 ( 3772 PWs) bands (ev): -42.8183 -42.8183 -23.0719 -23.0719 -21.7621 -21.7621 -21.2652 -21.2652 -21.2411 -21.2411 -6.9089 -6.9089 -6.6586 -6.6586 -6.5341 -6.5341 -5.0001 -5.0001 -4.7105 -4.7105 3.3328 3.3328 3.3384 3.3384 4.3045 4.3045 4.4735 4.4735 4.9359 4.9359 5.4252 5.4252 8.7913 8.7913 8.9487 8.9487 9.6922 9.6922 10.4735 10.4738 k = 0.6860-0.2031-0.5538 ( 3770 PWs) bands (ev): -42.8185 -42.8185 -23.0732 -23.0732 -21.7613 -21.7613 -21.2645 -21.2645 -21.2400 -21.2400 -6.9028 -6.9028 -6.6610 -6.6610 -6.5322 -6.5322 -5.0172 -5.0172 -4.7158 -4.7158 3.3467 3.3467 3.3566 3.3566 4.3310 4.3310 4.4769 4.4769 4.9786 4.9786 5.4539 5.4539 8.7927 8.7927 8.9283 8.9283 9.6934 9.6934 10.4277 10.4277 k = 0.6800-0.1923-0.5334 ( 3764 PWs) bands (ev): -42.8187 -42.8187 -23.0745 -23.0745 -21.7605 -21.7605 -21.2637 -21.2637 -21.2389 -21.2389 -6.8967 -6.8967 -6.6639 -6.6639 -6.5296 -6.5296 -5.0343 -5.0343 -4.7215 -4.7215 3.3617 3.3617 3.3738 3.3738 4.3586 4.3586 4.4825 4.4825 5.0228 5.0228 5.4801 5.4801 8.7948 8.7948 8.9095 8.9095 9.6934 9.6934 10.3752 10.3752 k = 0.6740-0.1816-0.5130 ( 3766 PWs) bands (ev): -42.8189 -42.8189 -23.0759 -23.0759 -21.7596 -21.7596 -21.2630 -21.2630 -21.2378 -21.2378 -6.8910 -6.8910 -6.6670 -6.6670 -6.5265 -6.5265 -5.0512 -5.0512 -4.7275 -4.7275 3.3781 3.3781 3.3894 3.3894 4.3879 4.3879 4.4902 4.4902 5.0682 5.0682 5.5036 5.5036 8.7973 8.7973 8.8923 8.8923 9.6922 9.6922 10.3236 10.3236 k = 0.6680-0.1708-0.4926 ( 3764 PWs) bands (ev): -42.8190 -42.8190 -23.0772 -23.0772 -21.7588 -21.7588 -21.2622 -21.2622 -21.2367 -21.2367 -6.8857 -6.8857 -6.6700 -6.6700 -6.5229 -6.5229 -5.0680 -5.0680 -4.7339 -4.7339 3.3945 3.3945 3.4045 3.4045 4.4187 4.4187 4.5005 4.5005 5.1146 5.1146 5.5242 5.5242 8.8003 8.8003 8.8768 8.8768 9.6894 9.6894 10.2737 10.2737 k = 0.6620-0.1601-0.4722 ( 3764 PWs) bands (ev): -42.8192 -42.8192 -23.0786 -23.0786 -21.7579 -21.7579 -21.2615 -21.2615 -21.2355 -21.2355 -6.8812 -6.8812 -6.6726 -6.6726 -6.5189 -6.5189 -5.0845 -5.0845 -4.7406 -4.7406 3.4068 3.4068 3.4228 3.4228 4.4487 4.4487 4.5158 4.5158 5.1620 5.1620 5.5414 5.5414 8.8035 8.8035 8.8631 8.8631 9.6849 9.6849 10.2263 10.2263 k = 0.6560-0.1493-0.4518 ( 3766 PWs) bands (ev): -42.8194 -42.8194 -23.0800 -23.0800 -21.7571 -21.7571 -21.2608 -21.2608 -21.2343 -21.2343 -6.8776 -6.8776 -6.6744 -6.6744 -6.5147 -6.5147 -5.1008 -5.1008 -4.7476 -4.7476 3.4142 3.4142 3.4451 3.4451 4.4729 4.4729 4.5414 4.5414 5.2101 5.2101 5.5553 5.5553 8.8070 8.8070 8.8509 8.8509 9.6784 9.6784 10.1821 10.1821 k = 0.6500-0.1386-0.4314 ( 3760 PWs) bands (ev): -42.8196 -42.8196 -23.0814 -23.0814 -21.7562 -21.7562 -21.2600 -21.2600 -21.2330 -21.2330 -6.8753 -6.8753 -6.6751 -6.6751 -6.5102 -6.5102 -5.1168 -5.1168 -4.7549 -4.7549 3.4181 3.4181 3.4700 3.4700 4.4885 4.4885 4.5799 4.5799 5.2588 5.2588 5.5655 5.5655 8.8104 8.8104 8.8404 8.8404 9.6698 9.6698 10.1418 10.1418 k = 0.6440-0.1278-0.4110 ( 3756 PWs) bands (ev): -42.8198 -42.8198 -23.0828 -23.0828 -21.7553 -21.7553 -21.2593 -21.2593 -21.2317 -21.2317 -6.8743 -6.8743 -6.6746 -6.6746 -6.5055 -6.5055 -5.1324 -5.1324 -4.7624 -4.7624 3.4190 3.4190 3.4971 3.4971 4.4984 4.4984 4.6283 4.6283 5.3077 5.3077 5.5719 5.5719 8.8134 8.8134 8.8315 8.8315 9.6590 9.6590 10.1062 10.1062 k = 0.6380-0.1171-0.3906 ( 3766 PWs) bands (ev): -42.8200 -42.8200 -23.0842 -23.0842 -21.7545 -21.7545 -21.2587 -21.2587 -21.2305 -21.2305 -6.8747 -6.8747 -6.6728 -6.6728 -6.5007 -6.5007 -5.1476 -5.1476 -4.7701 -4.7701 3.4173 3.4173 3.5263 3.5263 4.5052 4.5052 4.6835 4.6835 5.3567 5.3567 5.5745 5.5745 8.8146 8.8146 8.8253 8.8253 9.6458 9.6458 10.0759 10.0759 k = 0.6320-0.1064-0.3702 ( 3766 PWs) bands (ev): -42.8202 -42.8202 -23.0856 -23.0856 -21.7536 -21.7536 -21.2580 -21.2580 -21.2291 -21.2291 -6.8767 -6.8767 -6.6696 -6.6696 -6.4958 -6.4958 -5.1624 -5.1624 -4.7781 -4.7781 3.4132 3.4132 3.5576 3.5576 4.5101 4.5101 4.7442 4.7442 5.4055 5.4055 5.5734 5.5734 8.8108 8.8108 8.8246 8.8246 9.6302 9.6302 10.0516 10.0516 k = 0.6260-0.0956-0.3499 ( 3770 PWs) bands (ev): -42.8204 -42.8204 -23.0870 -23.0870 -21.7528 -21.7528 -21.2574 -21.2574 -21.2278 -21.2278 -6.8800 -6.8800 -6.6651 -6.6651 -6.4907 -6.4907 -5.1767 -5.1767 -4.7861 -4.7861 3.4073 3.4073 3.5909 3.5909 4.5136 4.5136 4.8093 4.8093 5.4532 5.4532 5.5691 5.5691 8.8044 8.8044 8.8266 8.8266 9.6123 9.6123 10.0340 10.0340 k = 0.6200-0.0849-0.3295 ( 3770 PWs) bands (ev): -42.8206 -42.8206 -23.0883 -23.0883 -21.7520 -21.7520 -21.2569 -21.2569 -21.2265 -21.2265 -6.8845 -6.8845 -6.6594 -6.6594 -6.4856 -6.4856 -5.1905 -5.1905 -4.7943 -4.7943 3.3997 3.3997 3.6261 3.6261 4.5160 4.5160 4.8782 4.8782 5.4971 5.4971 5.5640 5.5640 8.7973 8.7973 8.8288 8.8288 9.5920 9.5920 10.0236 10.0236 k = 0.6140-0.0741-0.3091 ( 3776 PWs) bands (ev): -42.8208 -42.8208 -23.0897 -23.0897 -21.7512 -21.7512 -21.2563 -21.2563 -21.2251 -21.2251 -6.8901 -6.8901 -6.6528 -6.6528 -6.4804 -6.4804 -5.2038 -5.2038 -4.8026 -4.8026 3.3908 3.3908 3.6633 3.6633 4.5173 4.5173 4.9504 4.9504 5.5222 5.5222 5.5732 5.5732 8.7900 8.7900 8.8306 8.8306 9.5695 9.5695 10.0208 10.0208 k = 0.6080-0.0634-0.2887 ( 3778 PWs) bands (ev): -42.8210 -42.8210 -23.0910 -23.0910 -21.7505 -21.7505 -21.2558 -21.2558 -21.2238 -21.2238 -6.8964 -6.8964 -6.6456 -6.6456 -6.4751 -6.4751 -5.2165 -5.2165 -4.8108 -4.8108 3.3810 3.3810 3.7022 3.7022 4.5178 4.5178 5.0251 5.0251 5.5148 5.5148 5.6101 5.6101 8.7822 8.7822 8.8317 8.8317 9.5450 9.5450 10.0258 10.0258 k = 0.6020-0.0526-0.2683 ( 3776 PWs) bands (ev): -42.8211 -42.8211 -23.0922 -23.0922 -21.7497 -21.7497 -21.2554 -21.2554 -21.2224 -21.2224 -6.9034 -6.9034 -6.6378 -6.6378 -6.4697 -6.4697 -5.2287 -5.2287 -4.8190 -4.8190 3.3705 3.3705 3.7430 3.7430 4.5175 4.5175 5.1020 5.1020 5.4956 5.4956 5.6539 5.6539 8.7740 8.7740 8.8320 8.8320 9.5186 9.5186 10.0387 10.0387 k = 0.5960-0.0419-0.2479 ( 3774 PWs) bands (ev): -42.8213 -42.8213 -23.0934 -23.0934 -21.7490 -21.7490 -21.2549 -21.2549 -21.2211 -21.2211 -6.9108 -6.9108 -6.6298 -6.6298 -6.4643 -6.4643 -5.2402 -5.2402 -4.8272 -4.8272 3.3595 3.3595 3.7855 3.7855 4.5166 4.5166 5.1802 5.1802 5.4713 5.4713 5.6981 5.6981 8.7655 8.7655 8.8314 8.8314 9.4906 9.4906 10.0596 10.0596 k = 0.5900-0.0311-0.2275 ( 3778 PWs) bands (ev): -42.8215 -42.8215 -23.0946 -23.0946 -21.7483 -21.7483 -21.2545 -21.2545 -21.2198 -21.2198 -6.9184 -6.9184 -6.6218 -6.6218 -6.4588 -6.4588 -5.2511 -5.2511 -4.8352 -4.8352 3.3484 3.3484 3.8295 3.8295 4.5150 4.5150 5.2590 5.2590 5.4434 5.4434 5.7414 5.7414 8.7566 8.7566 8.8295 8.8295 9.4613 9.4613 10.0880 10.0880 k = 0.5840-0.0204-0.2071 ( 3774 PWs) bands (ev): -42.8216 -42.8216 -23.0957 -23.0957 -21.7477 -21.7477 -21.2542 -21.2542 -21.2185 -21.2185 -6.9260 -6.9260 -6.6139 -6.6139 -6.4533 -6.4533 -5.2614 -5.2614 -4.8431 -4.8431 3.3372 3.3372 3.8751 3.8751 4.5131 4.5131 5.3356 5.3356 5.4145 5.4145 5.7833 5.7833 8.7477 8.7477 8.8264 8.8264 9.4310 9.4310 10.1236 10.1236 k = 0.5780-0.0096-0.1867 ( 3778 PWs) bands (ev): -42.8218 -42.8218 -23.0968 -23.0968 -21.7471 -21.7471 -21.2538 -21.2538 -21.2173 -21.2173 -6.9336 -6.9336 -6.6062 -6.6062 -6.4477 -6.4477 -5.2711 -5.2711 -4.8507 -4.8507 3.3262 3.3262 3.9220 3.9220 4.5108 4.5108 5.3660 5.3660 5.4285 5.4285 5.8233 5.8233 8.7390 8.7390 8.8218 8.8218 9.4002 9.4002 10.1660 10.1660 k = 0.5720 0.0011-0.1663 ( 3780 PWs) bands (ev): -42.8219 -42.8219 -23.0978 -23.0978 -21.7465 -21.7465 -21.2535 -21.2535 -21.2162 -21.2162 -6.9411 -6.9411 -6.5990 -6.5990 -6.4422 -6.4422 -5.2801 -5.2801 -4.8581 -4.8581 3.3154 3.3154 3.9702 3.9702 4.5082 4.5082 5.3327 5.3327 5.5023 5.5023 5.8614 5.8614 8.7305 8.7305 8.8157 8.8157 9.3694 9.3694 10.2144 10.2144 k = 0.5660 0.0119-0.1459 ( 3778 PWs) bands (ev): -42.8220 -42.8220 -23.0987 -23.0987 -21.7460 -21.7460 -21.2532 -21.2532 -21.2151 -21.2151 -6.9482 -6.9482 -6.5921 -6.5921 -6.4367 -6.4367 -5.2884 -5.2884 -4.8651 -4.8651 3.3052 3.3052 4.0194 4.0194 4.5055 4.5055 5.2929 5.2929 5.5786 5.5786 5.8973 5.8973 8.7227 8.7227 8.8078 8.8078 9.3391 9.3391 10.2681 10.2681 k = 0.5600 0.0226-0.1255 ( 3786 PWs) bands (ev): -42.8222 -42.8222 -23.0996 -23.0996 -21.7455 -21.7455 -21.2530 -21.2530 -21.2140 -21.2140 -6.9550 -6.9550 -6.5858 -6.5858 -6.4313 -6.4313 -5.2960 -5.2960 -4.8717 -4.8717 3.2955 3.2955 4.0696 4.0696 4.5027 4.5027 5.2502 5.2502 5.6531 5.6531 5.9308 5.9308 8.7155 8.7155 8.7981 8.7981 9.3100 9.3100 10.3264 10.3264 k = 0.5540 0.0334-0.1051 ( 3788 PWs) bands (ev): -42.8223 -42.8223 -23.1004 -23.1004 -21.7451 -21.7451 -21.2528 -21.2528 -21.2131 -21.2131 -6.9614 -6.9614 -6.5801 -6.5801 -6.4262 -6.4262 -5.3029 -5.3029 -4.8779 -4.8779 3.2864 3.2864 4.1204 4.1204 4.5000 4.5000 5.2056 5.2056 5.7245 5.7245 5.9618 5.9618 8.7092 8.7092 8.7868 8.7868 9.2825 9.2825 10.3883 10.3883 k = 0.5480 0.0441-0.0847 ( 3794 PWs) bands (ev): -42.8224 -42.8224 -23.1011 -23.1011 -21.7447 -21.7447 -21.2526 -21.2526 -21.2122 -21.2122 -6.9672 -6.9672 -6.5750 -6.5750 -6.4212 -6.4212 -5.3091 -5.3091 -4.8835 -4.8835 3.2781 3.2781 4.1716 4.1716 4.4974 4.4974 5.1595 5.1595 5.7918 5.7918 5.9902 5.9902 8.7038 8.7038 8.7738 8.7738 9.2572 9.2572 10.4527 10.4527 k = 0.5420 0.0549-0.0643 ( 3792 PWs) bands (ev): -42.8225 -42.8225 -23.1018 -23.1018 -21.7443 -21.7443 -21.2524 -21.2524 -21.2114 -21.2114 -6.9725 -6.9725 -6.5705 -6.5705 -6.4167 -6.4167 -5.3146 -5.3146 -4.8887 -4.8887 3.2706 3.2706 4.2228 4.2228 4.4949 4.4949 5.1124 5.1124 5.8540 5.8540 6.0160 6.0160 8.6993 8.6993 8.7597 8.7597 9.2346 9.2346 10.5184 10.5184 k = 0.5360 0.0656-0.0439 ( 3798 PWs) bands (ev): -42.8225 -42.8225 -23.1024 -23.1024 -21.7440 -21.7440 -21.2523 -21.2523 -21.2107 -21.2107 -6.9772 -6.9772 -6.5667 -6.5667 -6.4125 -6.4125 -5.3194 -5.3194 -4.8932 -4.8932 3.2640 3.2640 4.2734 4.2734 4.4928 4.4928 5.0649 5.0649 5.9099 5.9099 6.0393 6.0393 8.6957 8.6957 8.7450 8.7450 9.2149 9.2149 10.5836 10.5836 k = 0.5300 0.0764-0.0235 ( 3800 PWs) bands (ev): -42.8226 -42.8226 -23.1028 -23.1028 -21.7437 -21.7437 -21.2522 -21.2522 -21.2101 -21.2101 -6.9812 -6.9812 -6.5634 -6.5634 -6.4088 -6.4088 -5.3234 -5.3234 -4.8972 -4.8972 3.2583 3.2583 4.3226 4.3226 4.4911 4.4911 5.0180 5.0180 5.9582 5.9582 6.0604 6.0604 8.6929 8.6929 8.7303 8.7303 9.1984 9.1984 10.6456 10.6456 k = 0.5240 0.0871-0.0031 ( 3792 PWs) bands (ev): -42.8227 -42.8227 -23.1032 -23.1032 -21.7435 -21.7435 -21.2521 -21.2521 -21.2096 -21.2096 -6.9846 -6.9846 -6.5608 -6.5608 -6.4057 -6.4057 -5.3267 -5.3267 -4.9005 -4.9005 3.2536 3.2536 4.3691 4.3691 4.4901 4.4901 4.9729 4.9729 5.9976 5.9976 6.0794 6.0794 8.6909 8.6909 8.7166 8.7166 9.1850 9.1850 10.6989 10.6989 k = 0.5180 0.0979 0.0173 ( 3792 PWs) bands (ev): -42.8227 -42.8227 -23.1036 -23.1036 -21.7433 -21.7433 -21.2520 -21.2520 -21.2092 -21.2092 -6.9872 -6.9872 -6.5587 -6.5587 -6.4032 -6.4032 -5.3293 -5.3293 -4.9030 -4.9030 3.2499 3.2499 4.4107 4.4107 4.4903 4.4903 4.9313 4.9313 6.0271 6.0271 6.0965 6.0965 8.6894 8.6894 8.7047 8.7047 9.1747 9.1747 10.7249 10.7249 k = 0.5120 0.1086 0.0377 ( 3792 PWs) bands (ev): -42.8227 -42.8227 -23.1038 -23.1038 -21.7432 -21.7432 -21.2520 -21.2520 -21.2089 -21.2089 -6.9891 -6.9891 -6.5573 -6.5573 -6.4014 -6.4014 -5.3311 -5.3311 -4.9049 -4.9049 3.2472 3.2472 4.4432 4.4432 4.4929 4.4929 4.8962 4.8962 6.0467 6.0467 6.1109 6.1109 8.6884 8.6884 8.6956 8.6956 9.1675 9.1675 10.7216 10.7216 k = 0.5060 0.1193 0.0581 ( 3798 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9902 -6.9902 -6.5564 -6.5564 -6.4003 -6.4003 -5.3323 -5.3323 -4.9060 -4.9060 3.2456 3.2456 4.4614 4.4614 4.4990 4.4990 4.8719 4.8719 6.0575 6.0575 6.1206 6.1206 8.6878 8.6878 8.6898 8.6898 9.1632 9.1632 10.7152 10.7152 k = 0.5000 0.1301 0.0785 ( 3800 PWs) bands (ev): -42.8228 -42.8228 -23.1040 -23.1040 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9906 -6.9906 -6.5561 -6.5561 -6.3999 -6.3999 -5.3326 -5.3326 -4.9064 -4.9064 3.2451 3.2451 4.4662 4.4662 4.5031 4.5031 4.8630 4.8630 6.0610 6.0610 6.1241 6.1241 8.6872 8.6872 8.6882 8.6882 9.1618 9.1618 10.7128 10.7128 k = 0.5000 0.1301 0.0785 ( 3800 PWs) bands (ev): -42.8228 -42.8228 -23.1040 -23.1040 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9906 -6.9906 -6.5561 -6.5561 -6.3999 -6.3999 -5.3326 -5.3326 -4.9064 -4.9064 3.2451 3.2451 4.4662 4.4662 4.5031 4.5031 4.8630 4.8630 6.0610 6.0610 6.1241 6.1241 8.6872 8.6872 8.6882 8.6882 9.1618 9.1618 10.7128 10.7128 k = 0.4773 0.1242 0.0749 ( 3797 PWs) bands (ev): -42.8228 -42.8228 -23.1040 -23.1040 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9901 -6.9901 -6.5561 -6.5561 -6.3999 -6.3999 -5.3367 -5.3367 -4.9026 -4.9026 3.2415 3.2415 4.4660 4.4660 4.5029 4.5029 4.8683 4.8683 6.0615 6.0615 6.1246 6.1246 8.6871 8.6871 8.6881 8.6881 9.1610 9.1610 10.7109 10.7109 k = 0.4545 0.1183 0.0714 ( 3797 PWs) bands (ev): -42.8228 -42.8228 -23.1040 -23.1040 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9888 -6.9888 -6.5559 -6.5559 -6.3999 -6.3999 -5.3486 -5.3486 -4.8915 -4.8915 3.2309 3.2309 4.4653 4.4653 4.5023 4.5023 4.8838 4.8838 6.0631 6.0631 6.1262 6.1262 8.6868 8.6868 8.6878 8.6878 9.1585 9.1585 10.7051 10.7051 k = 0.4318 0.1124 0.0678 ( 3790 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9866 -6.9866 -6.5556 -6.5556 -6.3999 -6.3999 -5.3669 -5.3669 -4.8745 -4.8745 3.2138 3.2138 4.4643 4.4643 4.5013 4.5013 4.9091 4.9091 6.0656 6.0656 6.1287 6.1287 8.6863 8.6863 8.6874 8.6874 9.1545 9.1545 10.6953 10.6953 k = 0.4091 0.1064 0.0642 ( 3775 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9835 -6.9835 -6.5553 -6.5553 -6.3999 -6.3999 -5.3903 -5.3903 -4.8530 -4.8530 3.1911 3.1911 4.4629 4.4629 4.4999 4.4999 4.9432 4.9432 6.0691 6.0691 6.1323 6.1323 8.6857 8.6857 8.6867 8.6867 9.1488 9.1488 10.6811 10.6811 k = 0.3864 0.1005 0.0607 ( 3769 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7430 -21.7430 -21.2519 -21.2519 -21.2087 -21.2087 -6.9797 -6.9797 -6.5548 -6.5548 -6.3999 -6.3999 -5.4173 -5.4173 -4.8283 -4.8283 3.1637 3.1637 4.4612 4.4612 4.4982 4.4982 4.9850 4.9850 6.0735 6.0735 6.1367 6.1367 8.6849 8.6849 8.6859 8.6859 9.1414 9.1414 10.6623 10.6623 k = 0.3636 0.0946 0.0571 ( 3769 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9751 -6.9751 -6.5542 -6.5542 -6.3999 -6.3999 -5.4467 -5.4467 -4.8018 -4.8018 3.1327 3.1327 4.4591 4.4591 4.4961 4.4961 5.0333 5.0333 6.0787 6.0787 6.1419 6.1419 8.6839 8.6839 8.6849 8.6849 9.1324 9.1324 10.6386 10.6386 k = 0.3409 0.0887 0.0535 ( 3778 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9698 -6.9698 -6.5535 -6.5535 -6.3999 -6.3999 -5.4776 -5.4776 -4.7742 -4.7742 3.0992 3.0992 4.4568 4.4568 4.4938 4.4938 5.0868 5.0868 6.0845 6.0845 6.1478 6.1478 8.6827 8.6827 8.6837 8.6837 9.1216 9.1216 10.6102 10.6102 k = 0.3182 0.0828 0.0500 ( 3772 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9640 -6.9640 -6.5527 -6.5527 -6.3999 -6.3999 -5.5092 -5.5092 -4.7464 -4.7464 3.0640 3.0640 4.4543 4.4543 4.4913 4.4913 5.1442 5.1442 6.0909 6.0909 6.1542 6.1542 8.6815 8.6815 8.6825 8.6825 9.1091 9.1091 10.5774 10.5774 k = 0.2955 0.0769 0.0464 ( 3775 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9577 -6.9577 -6.5518 -6.5518 -6.3999 -6.3999 -5.5410 -5.5410 -4.7188 -4.7188 3.0281 3.0281 4.4516 4.4516 4.4886 4.4886 5.2045 5.2045 6.0978 6.0978 6.1611 6.1611 8.6802 8.6802 8.6812 8.6812 9.0950 9.0950 10.5407 10.5407 k = 0.2727 0.0710 0.0428 ( 3787 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9509 -6.9509 -6.5508 -6.5508 -6.3999 -6.3999 -5.5723 -5.5723 -4.6920 -4.6920 2.9923 2.9923 4.4488 4.4488 4.4858 4.4858 5.2665 5.2665 6.1050 6.1050 6.1683 6.1683 8.6788 8.6788 8.6798 8.6798 9.0792 9.0792 10.5011 10.5011 k = 0.2500 0.0650 0.0393 ( 3787 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9440 -6.9440 -6.5497 -6.5497 -6.3999 -6.3999 -5.6029 -5.6029 -4.6662 -4.6662 2.9572 2.9572 4.4460 4.4460 4.4830 4.4830 5.3289 5.3289 6.1124 6.1124 6.1757 6.1757 8.6775 8.6775 8.6784 8.6784 9.0619 9.0619 10.4597 10.4597 k = 0.2273 0.0591 0.0357 ( 3787 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9369 -6.9369 -6.5485 -6.5485 -6.3999 -6.3999 -5.6323 -5.6323 -4.6418 -4.6418 2.9236 2.9236 4.4431 4.4431 4.4801 4.4801 5.3909 5.3909 6.1198 6.1198 6.1830 6.1830 8.6761 8.6761 8.6771 8.6771 9.0433 9.0433 10.4177 10.4177 k = 0.2045 0.0532 0.0321 ( 3778 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9298 -6.9298 -6.5473 -6.5473 -6.3999 -6.3999 -5.6601 -5.6601 -4.6191 -4.6191 2.8917 2.8917 4.4405 4.4405 4.4775 4.4775 5.4512 5.4512 6.1271 6.1271 6.1902 6.1902 8.6747 8.6747 8.6757 8.6757 9.0237 9.0237 10.3764 10.3764 k = 0.1818 0.0473 0.0285 ( 3778 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9229 -6.9229 -6.5460 -6.5460 -6.3999 -6.3999 -5.6861 -5.6861 -4.5982 -4.5982 2.8622 2.8622 4.4379 4.4379 4.4749 4.4749 5.5089 5.5089 6.1341 6.1341 6.1971 6.1971 8.6734 8.6734 8.6744 8.6744 9.0036 9.0036 10.3368 10.3368 k = 0.1591 0.0414 0.0250 ( 3781 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9163 -6.9163 -6.5447 -6.5447 -6.3999 -6.3999 -5.7100 -5.7100 -4.5793 -4.5793 2.8353 2.8353 4.4355 4.4355 4.4725 4.4725 5.5630 5.5630 6.1408 6.1408 6.2036 6.2036 8.6722 8.6722 8.6732 8.6732 8.9833 8.9833 10.3000 10.3000 k = 0.1364 0.0355 0.0214 ( 3769 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9102 -6.9102 -6.5434 -6.5434 -6.3999 -6.3999 -5.7314 -5.7314 -4.5626 -4.5626 2.8114 2.8114 4.4333 4.4333 4.4703 4.4703 5.6123 5.6123 6.1469 6.1469 6.2096 6.2096 8.6711 8.6711 8.6721 8.6721 8.9636 8.9636 10.2668 10.2668 k = 0.1136 0.0296 0.0178 ( 3769 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9047 -6.9047 -6.5421 -6.5421 -6.3999 -6.3999 -5.7500 -5.7500 -4.5483 -4.5483 2.7908 2.7908 4.4314 4.4314 4.4684 4.4684 5.6560 5.6560 6.1523 6.1523 6.2148 6.2148 8.6701 8.6701 8.6711 8.6711 8.9451 8.9451 10.2379 10.2379 k = 0.0909 0.0237 0.0143 ( 3784 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9000 -6.9000 -6.5411 -6.5411 -6.3999 -6.3999 -5.7657 -5.7657 -4.5364 -4.5364 2.7736 2.7736 4.4297 4.4297 4.4667 4.4667 5.6932 5.6932 6.1570 6.1570 6.2192 6.2192 8.6693 8.6693 8.6703 8.6703 8.9286 8.9286 10.2137 10.2137 k = 0.0682 0.0177 0.0107 ( 3790 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8962 -6.8962 -6.5402 -6.5402 -6.3999 -6.3999 -5.7781 -5.7781 -4.5271 -4.5271 2.7601 2.7601 4.4284 4.4284 4.4654 4.4654 5.7231 5.7231 6.1608 6.1608 6.2228 6.2228 8.6686 8.6686 8.6696 8.6696 8.9149 8.9149 10.1946 10.1946 k = 0.0455 0.0118 0.0071 ( 3799 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8935 -6.8935 -6.5395 -6.5395 -6.3999 -6.3999 -5.7872 -5.7872 -4.5204 -4.5204 2.7503 2.7503 4.4275 4.4275 4.4645 4.4645 5.7449 5.7449 6.1636 6.1636 6.2253 6.2253 8.6681 8.6681 8.6691 8.6691 8.9045 8.9045 10.1808 10.1808 k = 0.0227 0.0059 0.0036 ( 3793 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8918 -6.8918 -6.5390 -6.5390 -6.3999 -6.3999 -5.7927 -5.7927 -4.5163 -4.5163 2.7444 2.7444 4.4269 4.4269 4.4639 4.4639 5.7582 5.7582 6.1653 6.1653 6.2269 6.2269 8.6678 8.6678 8.6688 8.6688 8.8980 8.8980 10.1725 10.1725 k = 0.0000 0.0000 0.0000 ( 3799 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8912 -6.8912 -6.5389 -6.5389 -6.3999 -6.3999 -5.7945 -5.7945 -4.5150 -4.5150 2.7424 2.7424 4.4267 4.4267 4.4637 4.4637 5.7627 5.7627 6.1659 6.1659 6.2275 6.2275 8.6677 8.6677 8.6687 8.6687 8.8958 8.8958 10.1697 10.1697 k = 0.0000 0.0000 0.0000 ( 3799 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8912 -6.8912 -6.5389 -6.5389 -6.3999 -6.3999 -5.7945 -5.7945 -4.5150 -4.5150 2.7424 2.7424 4.4267 4.4267 4.4637 4.4637 5.7627 5.7627 6.1659 6.1659 6.2275 6.2275 8.6677 8.6677 8.6687 8.6687 8.8958 8.8958 10.1697 10.1697 k = 0.0060-0.0107-0.0203 ( 3791 PWs) bands (ev): -42.8228 -42.8228 -23.1038 -23.1038 -21.7432 -21.7432 -21.2520 -21.2520 -21.2088 -21.2088 -6.8910 -6.8910 -6.5392 -6.5392 -6.4003 -6.4003 -5.7933 -5.7933 -4.5152 -4.5152 2.7437 2.7437 4.4257 4.4257 4.4627 4.4627 5.7636 5.7636 6.1617 6.1617 6.2232 6.2232 8.6688 8.6688 8.6706 8.6706 8.8969 8.8969 10.1733 10.1733 k = 0.0120-0.0214-0.0407 ( 3795 PWs) bands (ev): -42.8227 -42.8227 -23.1037 -23.1037 -21.7433 -21.7433 -21.2520 -21.2520 -21.2090 -21.2090 -6.8904 -6.8904 -6.5402 -6.5402 -6.4017 -6.4017 -5.7899 -5.7899 -4.5158 -4.5158 2.7473 2.7473 4.4218 4.4218 4.4602 4.4602 5.7662 5.7662 6.1482 6.1482 6.2116 6.2116 8.6712 8.6712 8.6768 8.6768 8.9002 8.9002 10.1842 10.1842 k = 0.0179-0.0322-0.0610 ( 3793 PWs) bands (ev): -42.8227 -42.8227 -23.1035 -23.1035 -21.7434 -21.7434 -21.2521 -21.2521 -21.2093 -21.2093 -6.8895 -6.8895 -6.5419 -6.5419 -6.4039 -6.4039 -5.7842 -5.7842 -4.5169 -4.5169 2.7535 2.7535 4.4140 4.4140 4.4577 4.4577 5.7704 5.7704 6.1237 6.1237 6.1949 6.1949 8.6751 8.6751 8.6869 8.6869 8.9058 8.9058 10.2019 10.2019 k = 0.0239-0.0429-0.0814 ( 3793 PWs) bands (ev): -42.8227 -42.8227 -23.1031 -23.1031 -21.7436 -21.7436 -21.2522 -21.2522 -21.2096 -21.2096 -6.8882 -6.8882 -6.5442 -6.5442 -6.4069 -6.4069 -5.7764 -5.7764 -4.5183 -4.5183 2.7620 2.7620 4.4010 4.4010 4.4565 4.4565 5.7757 5.7757 6.0868 6.0868 6.1755 6.1755 8.6805 8.6805 8.6999 8.6999 8.9140 8.9140 10.2260 10.2260 k = 0.0299-0.0536-0.1017 ( 3791 PWs) bands (ev): -42.8226 -42.8226 -23.1027 -23.1027 -21.7438 -21.7438 -21.2523 -21.2523 -21.2101 -21.2101 -6.8865 -6.8865 -6.5472 -6.5472 -6.4106 -6.4106 -5.7664 -5.7664 -4.5202 -4.5202 2.7730 2.7730 4.3831 4.3831 4.4568 4.4568 5.7817 5.7817 6.0382 6.0382 6.1539 6.1539 8.6874 8.6874 8.7149 8.7149 8.9251 8.9251 10.2555 10.2555 k = 0.0359-0.0643-0.1221 ( 3781 PWs) bands (ev): -42.8225 -42.8225 -23.1023 -23.1023 -21.7440 -21.7440 -21.2524 -21.2524 -21.2107 -21.2107 -6.8845 -6.8845 -6.5509 -6.5509 -6.4148 -6.4148 -5.7544 -5.7544 -4.5224 -4.5224 2.7863 2.7863 4.3609 4.3609 4.4583 4.4583 5.7876 5.7876 5.9797 5.9797 6.1300 6.1300 8.6958 8.6958 8.7308 8.7308 8.9394 8.9394 10.2893 10.2893 k = 0.0419-0.0750-0.1424 ( 3779 PWs) bands (ev): -42.8225 -42.8225 -23.1017 -23.1017 -21.7443 -21.7443 -21.2525 -21.2525 -21.2114 -21.2114 -6.8822 -6.8822 -6.5553 -6.5553 -6.4195 -6.4195 -5.7405 -5.7405 -4.5251 -4.5251 2.8019 2.8019 4.3351 4.3351 4.4607 4.4607 5.7915 5.7915 5.9143 5.9143 6.1033 6.1033 8.7056 8.7056 8.7465 8.7465 8.9572 8.9572 10.3255 10.3255 k = 0.0479-0.0858-0.1627 ( 3783 PWs) bands (ev): -42.8224 -42.8224 -23.1011 -23.1011 -21.7447 -21.7447 -21.2527 -21.2527 -21.2122 -21.2122 -6.8797 -6.8797 -6.5603 -6.5603 -6.4245 -6.4245 -5.7249 -5.7249 -4.5281 -4.5281 2.8198 2.8198 4.3064 4.3064 4.4637 4.4637 5.7850 5.7850 5.8516 5.8516 6.0737 6.0737 8.7169 8.7169 8.7615 8.7615 8.9786 8.9786 10.3613 10.3613 k = 0.0538-0.0965-0.1831 ( 3775 PWs) bands (ev): -42.8223 -42.8223 -23.1003 -23.1003 -21.7451 -21.7451 -21.2529 -21.2529 -21.2130 -21.2130 -6.8769 -6.8769 -6.5660 -6.5660 -6.4297 -6.4297 -5.7075 -5.7075 -4.5315 -4.5315 2.8399 2.8399 4.2753 4.2753 4.4671 4.4671 5.7350 5.7350 5.8253 5.8253 6.0415 6.0415 8.7295 8.7295 8.7751 8.7751 9.0035 9.0035 10.3928 10.3928 k = 0.0598-0.1072-0.2034 ( 3769 PWs) bands (ev): -42.8222 -42.8222 -23.0995 -23.0995 -21.7455 -21.7455 -21.2531 -21.2531 -21.2140 -21.2140 -6.8739 -6.8739 -6.5724 -6.5724 -6.4350 -6.4350 -5.6885 -5.6885 -4.5353 -4.5353 2.8621 2.8621 4.2423 4.2423 4.4708 4.4708 5.6548 5.6548 5.8229 5.8229 6.0068 6.0068 8.7433 8.7433 8.7872 8.7872 9.0318 9.0318 10.3856 10.3856 k = 0.0658-0.1179-0.2238 ( 3771 PWs) bands (ev): -42.8220 -42.8220 -23.0987 -23.0987 -21.7460 -21.7460 -21.2533 -21.2533 -21.2150 -21.2150 -6.8708 -6.8708 -6.5792 -6.5792 -6.4404 -6.4404 -5.6680 -5.6680 -4.5394 -4.5394 2.8863 2.8863 4.2078 4.2078 4.4746 4.4746 5.5662 5.5662 5.8226 5.8226 5.9701 5.9701 8.7584 8.7584 8.7979 8.7979 9.0629 9.0629 10.3693 10.3693 k = 0.0718-0.1286-0.2441 ( 3767 PWs) bands (ev): -42.8219 -42.8219 -23.0977 -23.0977 -21.7465 -21.7465 -21.2536 -21.2536 -21.2161 -21.2161 -6.8677 -6.8677 -6.5865 -6.5865 -6.4457 -6.4457 -5.6462 -5.6462 -4.5439 -4.5439 2.9125 2.9125 4.1723 4.1723 4.4784 4.4784 5.4738 5.4738 5.8200 5.8200 5.9326 5.9326 8.7745 8.7745 8.8073 8.8073 9.0964 9.0964 10.3565 10.3565 k = 0.0778-0.1393-0.2645 ( 3763 PWs) bands (ev): -42.8218 -42.8218 -23.0967 -23.0967 -21.7471 -21.7471 -21.2539 -21.2539 -21.2173 -21.2173 -6.8646 -6.8646 -6.5942 -6.5942 -6.4509 -6.4509 -5.6231 -5.6231 -4.5486 -4.5486 2.9406 2.9406 4.1361 4.1361 4.4819 4.4819 5.3788 5.3788 5.8120 5.8120 5.8965 5.8965 8.7914 8.7914 8.8156 8.8156 9.1319 9.1319 10.3474 10.3474 k = 0.0838-0.1501-0.2848 ( 3763 PWs) bands (ev): -42.8216 -42.8216 -23.0957 -23.0957 -21.7477 -21.7477 -21.2542 -21.2542 -21.2185 -21.2185 -6.8616 -6.8616 -6.6020 -6.6020 -6.4561 -6.4561 -5.5988 -5.5988 -4.5537 -4.5537 2.9703 2.9703 4.0995 4.0995 4.4852 4.4852 5.2825 5.2825 5.7935 5.7935 5.8667 5.8667 8.8089 8.8089 8.8234 8.8234 9.1689 9.1689 10.3423 10.3423 k = 0.0897-0.1608-0.3052 ( 3759 PWs) bands (ev): -42.8215 -42.8215 -23.0946 -23.0946 -21.7483 -21.7483 -21.2546 -21.2546 -21.2197 -21.2197 -6.8588 -6.8588 -6.6099 -6.6099 -6.4611 -6.4611 -5.5734 -5.5734 -4.5590 -4.5590 3.0017 3.0017 4.0627 4.0627 4.4878 4.4878 5.1857 5.1857 5.7612 5.7612 5.8465 5.8465 8.8244 8.8244 8.8330 8.8330 9.2072 9.2072 10.3413 10.3413 k = 0.0957-0.1715-0.3255 ( 3758 PWs) bands (ev): -42.8213 -42.8213 -23.0934 -23.0934 -21.7490 -21.7490 -21.2549 -21.2549 -21.2210 -21.2210 -6.8563 -6.8563 -6.6177 -6.6177 -6.4661 -6.4661 -5.5470 -5.5470 -4.5646 -4.5646 3.0345 3.0345 4.0261 4.0261 4.4895 4.4895 5.0892 5.0892 5.7192 5.7192 5.8320 5.8320 8.8328 8.8328 8.8496 8.8496 9.2464 9.2464 10.3442 10.3442 k = 0.1017-0.1822-0.3458 ( 3770 PWs) bands (ev): -42.8211 -42.8211 -23.0922 -23.0922 -21.7497 -21.7497 -21.2554 -21.2554 -21.2224 -21.2224 -6.8544 -6.8544 -6.6251 -6.6251 -6.4710 -6.4710 -5.5196 -5.5196 -4.5705 -4.5705 3.0685 3.0685 3.9899 3.9899 4.4899 4.4899 4.9939 4.9939 5.6723 5.6723 5.8186 5.8186 8.8383 8.8383 8.8690 8.8690 9.2862 9.2862 10.3512 10.3512 k = 0.1077-0.1929-0.3662 ( 3774 PWs) bands (ev): -42.8210 -42.8210 -23.0910 -23.0910 -21.7505 -21.7505 -21.2559 -21.2559 -21.2237 -21.2237 -6.8530 -6.8530 -6.6321 -6.6321 -6.4758 -6.4758 -5.4915 -5.4915 -4.5765 -4.5765 3.1035 3.1035 3.9543 3.9543 4.4884 4.4884 4.9008 4.9008 5.6227 5.6227 5.8041 5.8041 8.8430 8.8430 8.8891 8.8891 9.3263 9.3263 10.3581 10.3581 k = 0.1137-0.2037-0.3865 ( 3776 PWs) bands (ev): -42.8208 -42.8208 -23.0897 -23.0897 -21.7512 -21.7512 -21.2564 -21.2564 -21.2250 -21.2250 -6.8523 -6.8523 -6.6383 -6.6383 -6.4804 -6.4804 -5.4626 -5.4626 -4.5828 -4.5828 3.1394 3.1394 3.9194 3.9194 4.4838 4.4838 4.8115 4.8115 5.5715 5.5715 5.7879 5.7879 8.8471 8.8471 8.9096 8.9096 9.3665 9.3665 10.3387 10.3387 k = 0.1197-0.2144-0.4069 ( 3772 PWs) bands (ev): -42.8206 -42.8206 -23.0884 -23.0884 -21.7520 -21.7520 -21.2569 -21.2569 -21.2264 -21.2264 -6.8525 -6.8525 -6.6437 -6.6437 -6.4851 -6.4851 -5.4330 -5.4330 -4.5892 -4.5892 3.1758 3.1758 3.8855 3.8855 4.4741 4.4741 4.7286 4.7286 5.5192 5.5192 5.7697 5.7697 8.8509 8.8509 8.9304 8.9304 9.4064 9.4064 10.3179 10.3179 k = 0.1256-0.2251-0.4272 ( 3780 PWs) bands (ev): -42.8204 -42.8204 -23.0870 -23.0870 -21.7528 -21.7528 -21.2575 -21.2575 -21.2277 -21.2277 -6.8536 -6.8536 -6.6482 -6.6482 -6.4896 -6.4896 -5.4029 -5.4029 -4.5957 -4.5957 3.2123 3.2123 3.8526 3.8526 4.4549 4.4549 4.6566 4.6566 5.4663 5.4663 5.7493 5.7493 8.8543 8.8543 8.9514 8.9514 9.4456 9.4456 10.2965 10.2965 k = 0.1316-0.2358-0.4476 ( 3778 PWs) bands (ev): -42.8202 -42.8202 -23.0856 -23.0856 -21.7537 -21.7537 -21.2581 -21.2581 -21.2291 -21.2291 -6.8556 -6.8556 -6.6516 -6.6516 -6.4941 -6.4941 -5.3723 -5.3723 -4.6024 -4.6024 3.2484 3.2484 3.8210 3.8210 4.4205 4.4205 4.6020 4.6020 5.4131 5.4131 5.7267 5.7267 8.8574 8.8574 8.9725 8.9725 9.4839 9.4839 10.2748 10.2748 k = 0.1376-0.2465-0.4679 ( 3782 PWs) bands (ev): -42.8200 -42.8200 -23.0843 -23.0843 -21.7545 -21.7545 -21.2587 -21.2587 -21.2304 -21.2304 -6.8587 -6.8587 -6.6540 -6.6540 -6.4984 -6.4984 -5.3413 -5.3413 -4.6091 -4.6091 3.2836 3.2836 3.7905 3.7905 4.3691 4.3691 4.5670 4.5670 5.3598 5.3598 5.7022 5.7022 8.8604 8.8604 8.9936 8.9936 9.5208 9.5208 10.2533 10.2533 k = 0.1436-0.2573-0.4882 ( 3786 PWs) bands (ev): -42.8198 -42.8198 -23.0829 -23.0829 -21.7554 -21.7554 -21.2594 -21.2594 -21.2317 -21.2317 -6.8627 -6.8627 -6.6553 -6.6553 -6.5027 -6.5027 -5.3100 -5.3100 -4.6159 -4.6159 3.3172 3.3172 3.7615 3.7615 4.3080 4.3080 4.5452 4.5452 5.3067 5.3067 5.6757 5.6757 8.8633 8.8633 9.0148 9.0148 9.5558 9.5558 10.2325 10.2325 k = 0.1496-0.2680-0.5086 ( 3790 PWs) bands (ev): -42.8196 -42.8196 -23.0815 -23.0815 -21.7562 -21.7562 -21.2601 -21.2601 -21.2330 -21.2330 -6.8675 -6.8675 -6.6558 -6.6558 -6.5068 -6.5068 -5.2785 -5.2785 -4.6227 -4.6227 3.3480 3.3480 3.7339 3.7339 4.2453 4.2453 4.5295 4.5295 5.2540 5.2540 5.6474 5.6474 8.8661 8.8661 9.0359 9.0359 9.5884 9.5884 10.2129 10.2129 k = 0.1556-0.2787-0.5289 ( 3786 PWs) bands (ev): -42.8194 -42.8194 -23.0801 -23.0801 -21.7571 -21.7571 -21.2608 -21.2608 -21.2342 -21.2342 -6.8730 -6.8730 -6.6555 -6.6555 -6.5108 -6.5108 -5.2470 -5.2470 -4.6295 -4.6295 3.3748 3.3748 3.7078 3.7078 4.1863 4.1863 4.5158 4.5158 5.2019 5.2019 5.6174 5.6174 8.8691 8.8691 9.0570 9.0570 9.6179 9.6179 10.1951 10.1951 k = 0.1615-0.2894-0.5493 ( 3786 PWs) bands (ev): -42.8193 -42.8193 -23.0787 -23.0787 -21.7579 -21.7579 -21.2615 -21.2615 -21.2354 -21.2354 -6.8791 -6.8791 -6.6546 -6.6546 -6.5145 -6.5145 -5.2154 -5.2154 -4.6363 -4.6363 3.3960 3.3960 3.6833 3.6833 4.1343 4.1343 4.5023 4.5023 5.1506 5.1506 5.5860 5.5860 8.8722 8.8722 9.0779 9.0779 9.6437 9.6437 10.1799 10.1799 k = 0.1675-0.3001-0.5696 ( 3776 PWs) bands (ev): -42.8191 -42.8191 -23.0773 -23.0773 -21.7588 -21.7588 -21.2622 -21.2622 -21.2366 -21.2366 -6.8855 -6.8855 -6.6534 -6.6534 -6.5179 -6.5179 -5.1840 -5.1840 -4.6430 -4.6430 3.4097 3.4097 3.6603 3.6603 4.0922 4.0922 4.4879 4.4879 5.1003 5.1003 5.5533 5.5533 8.8756 8.8756 9.0988 9.0988 9.6650 9.6650 10.1680 10.1680 k = 0.1735-0.3109-0.5900 ( 3782 PWs) bands (ev): -42.8189 -42.8189 -23.0759 -23.0759 -21.7596 -21.7596 -21.2630 -21.2630 -21.2377 -21.2377 -6.8922 -6.8922 -6.6520 -6.6520 -6.5210 -6.5210 -5.1528 -5.1528 -4.6495 -4.6495 3.4143 3.4143 3.6390 3.6390 4.0620 4.0620 4.4722 4.4722 5.0510 5.0510 5.5194 5.5194 8.8792 8.8792 9.1194 9.1194 9.6815 9.6815 10.1600 10.1600 k = 0.1795-0.3216-0.6103 ( 3776 PWs) bands (ev): -42.8187 -42.8187 -23.0746 -23.0746 -21.7604 -21.7604 -21.2637 -21.2637 -21.2389 -21.2389 -6.8989 -6.8989 -6.6507 -6.6507 -6.5237 -6.5237 -5.1219 -5.1219 -4.6560 -4.6560 3.4090 3.4090 3.6194 3.6194 4.0450 4.0450 4.4549 4.4549 5.0031 5.0031 5.4845 5.4845 8.8831 8.8831 9.1399 9.1399 9.6925 9.6925 10.1562 10.1562 k = 0.1855-0.3323-0.6306 ( 3778 PWs) bands (ev): -42.8185 -42.8185 -23.0733 -23.0733 -21.7613 -21.7613 -21.2645 -21.2645 -21.2400 -21.2400 -6.9056 -6.9056 -6.6497 -6.6497 -6.5258 -6.5258 -5.0914 -5.0914 -4.6622 -4.6622 3.3938 3.3938 3.6014 3.6014 4.0409 4.0409 4.4356 4.4356 4.9566 4.9566 5.4488 5.4488 8.8874 8.8874 9.1601 9.1601 9.6983 9.6983 10.1570 10.1570 k = 0.1915-0.3430-0.6510 ( 3776 PWs) bands (ev): -42.8183 -42.8183 -23.0720 -23.0720 -21.7621 -21.7621 -21.2652 -21.2652 -21.2410 -21.2410 -6.9122 -6.9122 -6.6492 -6.6492 -6.5273 -6.5273 -5.0615 -5.0615 -4.6683 -4.6683 3.3706 3.3706 3.5851 3.5851 4.0482 4.0482 4.4145 4.4145 4.9116 4.9116 5.4125 5.4125 8.8920 8.8920 9.1801 9.1801 9.6990 9.6990 10.1618 10.1618 k = 0.1974-0.3537-0.6713 ( 3776 PWs) bands (ev): -42.8181 -42.8181 -23.0707 -23.0707 -21.7629 -21.7629 -21.2659 -21.2659 -21.2421 -21.2421 -6.9184 -6.9184 -6.6492 -6.6492 -6.5282 -6.5282 -5.0323 -5.0323 -4.6742 -4.6742 3.3415 3.3415 3.5705 3.5705 4.0644 4.0644 4.3915 4.3915 4.8684 4.8684 5.3756 5.3756 8.8970 8.8970 9.1997 9.1997 9.6956 9.6956 10.1702 10.1702 k = 0.2034-0.3644-0.6917 ( 3778 PWs) bands (ev): -42.8180 -42.8180 -23.0695 -23.0695 -21.7636 -21.7636 -21.2665 -21.2665 -21.2431 -21.2431 -6.9244 -6.9244 -6.6500 -6.6500 -6.5285 -6.5285 -5.0037 -5.0037 -4.6797 -4.6797 3.3090 3.3090 3.5575 3.5575 4.0871 4.0871 4.3667 4.3667 4.8269 4.8269 5.3384 5.3384 8.9023 8.9023 9.2191 9.2191 9.6889 9.6889 10.1813 10.1813 k = 0.2094-0.3752-0.7120 ( 3778 PWs) bands (ev): -42.8178 -42.8178 -23.0683 -23.0683 -21.7644 -21.7644 -21.2672 -21.2672 -21.2441 -21.2441 -6.9299 -6.9299 -6.6515 -6.6515 -6.5280 -6.5280 -4.9761 -4.9761 -4.6850 -4.6850 3.2750 3.2750 3.5461 3.5461 4.1137 4.1137 4.3408 4.3408 4.7874 4.7874 5.3010 5.3010 8.9077 8.9077 9.2380 9.2380 9.6800 9.6800 10.1943 10.1943 k = 0.2154-0.3859-0.7324 ( 3778 PWs) bands (ev): -42.8177 -42.8177 -23.0672 -23.0672 -21.7651 -21.7651 -21.2677 -21.2677 -21.2451 -21.2451 -6.9349 -6.9349 -6.6539 -6.6539 -6.5270 -6.5270 -4.9494 -4.9494 -4.6901 -4.6901 3.2412 3.2412 3.5362 3.5362 4.1412 4.1412 4.3151 4.3151 4.7499 4.7499 5.2636 5.2636 8.9132 8.9132 9.2565 9.2565 9.6698 9.6698 10.2086 10.2086 k = 0.2214-0.3966-0.7527 ( 3776 PWs) bands (ev): -42.8175 -42.8175 -23.0661 -23.0661 -21.7657 -21.7657 -21.2683 -21.2683 -21.2460 -21.2460 -6.9395 -6.9395 -6.6569 -6.6569 -6.5254 -6.5254 -4.9237 -4.9237 -4.6947 -4.6947 3.2087 3.2087 3.5277 3.5277 4.1648 4.1648 4.2931 4.2931 4.7145 4.7145 5.2263 5.2263 8.9187 8.9187 9.2746 9.2746 9.6591 9.6591 10.2233 10.2233 k = 0.2274-0.4073-0.7731 ( 3774 PWs) bands (ev): -42.8174 -42.8174 -23.0650 -23.0650 -21.7664 -21.7664 -21.2688 -21.2688 -21.2470 -21.2470 -6.9434 -6.9434 -6.6607 -6.6607 -6.5234 -6.5234 -4.8992 -4.8992 -4.6990 -4.6990 3.1785 3.1785 3.5207 3.5207 4.1742 4.1742 4.2842 4.2842 4.6813 4.6813 5.1891 5.1891 8.9240 8.9240 9.2922 9.2922 9.6486 9.6486 10.2383 10.2383 k = 0.2333-0.4180-0.7934 ( 3778 PWs) bands (ev): -42.8172 -42.8172 -23.0640 -23.0640 -21.7670 -21.7670 -21.2692 -21.2692 -21.2479 -21.2479 -6.9468 -6.9468 -6.6650 -6.6650 -6.5210 -6.5210 -4.8760 -4.8760 -4.7030 -4.7030 3.1513 3.1513 3.5149 3.5149 4.1606 4.1606 4.2968 4.2968 4.6505 4.6505 5.1524 5.1524 8.9291 8.9291 9.3094 9.3094 9.6387 9.6387 10.2530 10.2530 k = 0.2393-0.4288-0.8137 ( 3776 PWs) bands (ev): -42.8171 -42.8171 -23.0631 -23.0631 -21.7676 -21.7676 -21.2695 -21.2695 -21.2488 -21.2488 -6.9497 -6.9497 -6.6699 -6.6699 -6.5185 -6.5185 -4.8540 -4.8540 -4.7065 -4.7065 3.1274 3.1274 3.5104 3.5104 4.1312 4.1312 4.3229 4.3229 4.6220 4.6220 5.1161 5.1161 8.9337 8.9337 9.3260 9.3260 9.6299 9.6299 10.2675 10.2675 k = 0.2453-0.4395-0.8341 ( 3780 PWs) bands (ev): -42.8170 -42.8170 -23.0622 -23.0622 -21.7681 -21.7681 -21.2698 -21.2698 -21.2498 -21.2498 -6.9519 -6.9519 -6.6752 -6.6752 -6.5158 -6.5158 -4.8335 -4.8335 -4.7097 -4.7097 3.1074 3.1074 3.5070 3.5070 4.0944 4.0944 4.3540 4.3540 4.5960 4.5960 5.0805 5.0805 8.9379 8.9379 9.3421 9.3421 9.6222 9.6222 10.2816 10.2816 k = 0.2513-0.4502-0.8544 ( 3780 PWs) bands (ev): -42.8169 -42.8169 -23.0614 -23.0614 -21.7686 -21.7686 -21.2701 -21.2701 -21.2507 -21.2507 -6.9535 -6.9535 -6.6808 -6.6808 -6.5130 -6.5130 -4.8144 -4.8144 -4.7124 -4.7124 3.0915 3.0915 3.5047 3.5047 4.0536 4.0536 4.3865 4.3865 4.5726 4.5726 5.0456 5.0456 8.9416 8.9416 9.3577 9.3577 9.6158 9.6158 10.2953 10.2953 k = 0.2573-0.4609-0.8748 ( 3778 PWs) bands (ev): -42.8168 -42.8168 -23.0607 -23.0607 -21.7690 -21.7690 -21.2702 -21.2702 -21.2516 -21.2516 -6.9545 -6.9545 -6.6866 -6.6866 -6.5103 -6.5103 -4.7968 -4.7968 -4.7147 -4.7147 3.0798 3.0798 3.5033 3.5033 4.0100 4.0100 4.4187 4.4187 4.5517 4.5517 5.0116 5.0116 8.9448 8.9448 9.3728 9.3728 9.6105 9.6105 10.3090 10.3090 k = 0.2633-0.4716-0.8951 ( 3774 PWs) bands (ev): -42.8167 -42.8167 -23.0600 -23.0600 -21.7694 -21.7694 -21.2703 -21.2703 -21.2524 -21.2524 -6.9550 -6.9550 -6.6926 -6.6926 -6.5077 -6.5077 -4.7807 -4.7807 -4.7166 -4.7166 3.0726 3.0726 3.5027 3.5027 3.9643 3.9643 4.4500 4.4500 4.5335 4.5335 4.9786 4.9786 8.9475 8.9475 9.3873 9.3873 9.6061 9.6061 10.3227 10.3227 k = 0.2692-0.4824-0.9155 ( 3780 PWs) bands (ev): -42.8166 -42.8166 -23.0593 -23.0593 -21.7698 -21.7698 -21.2703 -21.2703 -21.2533 -21.2533 -6.9550 -6.9550 -6.6987 -6.6987 -6.5052 -6.5052 -4.7663 -4.7663 -4.7181 -4.7181 3.0700 3.0700 3.5028 3.5028 3.9169 3.9169 4.4797 4.4797 4.5183 4.5183 4.9467 4.9467 8.9499 8.9499 9.4013 9.4013 9.6022 9.6022 10.3368 10.3368 k = 0.2752-0.4931-0.9358 ( 3784 PWs) bands (ev): -42.8165 -42.8165 -23.0588 -23.0588 -21.7702 -21.7702 -21.2703 -21.2703 -21.2542 -21.2542 -6.9545 -6.9545 -6.7048 -6.7048 -6.5029 -6.5029 -4.7534 -4.7534 -4.7191 -4.7191 3.0720 3.0720 3.5034 3.5034 3.8680 3.8680 4.5004 4.5004 4.5129 4.5129 4.9161 4.9161 8.9519 8.9519 9.4147 9.4147 9.5984 9.5984 10.3516 10.3516 k = 0.2812-0.5038-0.9561 ( 3782 PWs) bands (ev): -42.8164 -42.8164 -23.0583 -23.0583 -21.7704 -21.7704 -21.2701 -21.2701 -21.2551 -21.2551 -6.9535 -6.9535 -6.7107 -6.7107 -6.5008 -6.5008 -4.7423 -4.7423 -4.7198 -4.7198 3.0788 3.0788 3.5045 3.5045 3.8180 3.8180 4.4929 4.4929 4.5365 4.5365 4.8869 4.8869 8.9538 8.9538 9.4276 9.4276 9.5942 9.5942 10.3674 10.3674 k = 0.2872-0.5145-0.9765 ( 3782 PWs) bands (ev): -42.8164 -42.8164 -23.0578 -23.0578 -21.7707 -21.7707 -21.2699 -21.2699 -21.2559 -21.2559 -6.9522 -6.9522 -6.7164 -6.7164 -6.4989 -6.4989 -4.7327 -4.7327 -4.7199 -4.7199 3.0902 3.0902 3.5060 3.5060 3.7670 3.7670 4.4852 4.4852 4.5608 4.5608 4.8593 4.8593 8.9555 8.9555 9.4399 9.4399 9.5892 9.5892 10.3846 10.3846 k = 0.2932-0.5252-0.9968 ( 3788 PWs) bands (ev): -42.8163 -42.8163 -23.0574 -23.0574 -21.7709 -21.7709 -21.2697 -21.2697 -21.2567 -21.2567 -6.9507 -6.9507 -6.7219 -6.7219 -6.4973 -6.4973 -4.7251 -4.7251 -4.7195 -4.7195 3.1064 3.1064 3.5076 3.5076 3.7152 3.7152 4.4796 4.4796 4.5833 4.5833 4.8335 4.8335 8.9570 8.9570 9.4517 9.4517 9.5831 9.5831 10.4035 10.4035 k = 0.2991-0.5360-1.0172 ( 3784 PWs) bands (ev): -42.8163 -42.8163 -23.0571 -23.0571 -21.7711 -21.7711 -21.2694 -21.2694 -21.2575 -21.2575 -6.9490 -6.9490 -6.7269 -6.7269 -6.4960 -6.4960 -4.7205 -4.7205 -4.7172 -4.7172 3.1271 3.1271 3.5094 3.5094 3.6629 3.6629 4.4761 4.4761 4.6037 4.6037 4.8097 4.8097 8.9584 8.9584 9.4629 9.4629 9.5757 9.5757 10.4242 10.4242 k = 0.3051-0.5467-1.0375 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0568 -23.0568 -21.7712 -21.7712 -21.2690 -21.2690 -21.2582 -21.2582 -6.9472 -6.9472 -6.7314 -6.7314 -6.4949 -6.4949 -4.7190 -4.7190 -4.7130 -4.7130 3.1525 3.1525 3.5111 3.5111 3.6103 3.6103 4.4747 4.4747 4.6219 4.6219 4.7880 4.7880 8.9595 8.9595 9.4735 9.4735 9.5668 9.5668 10.4470 10.4470 k = 0.3111-0.5574-1.0579 ( 3780 PWs) bands (ev): -42.8162 -42.8162 -23.0566 -23.0566 -21.7714 -21.7714 -21.2687 -21.2687 -21.2588 -21.2588 -6.9455 -6.9455 -6.7352 -6.7352 -6.4940 -6.4940 -4.7176 -4.7176 -4.7098 -4.7098 3.1824 3.1824 3.5120 3.5120 3.5582 3.5582 4.4750 4.4750 4.6380 4.6380 4.7688 4.7688 8.9600 8.9600 9.4834 9.4834 9.5566 9.5566 10.4717 10.4717 k = 0.3171-0.5681-1.0782 ( 3776 PWs) bands (ev): -42.8162 -42.8162 -23.0564 -23.0564 -21.7714 -21.7714 -21.2684 -21.2684 -21.2594 -21.2594 -6.9440 -6.9440 -6.7383 -6.7383 -6.4934 -6.4934 -4.7160 -4.7160 -4.7080 -4.7080 3.2166 3.2166 3.4988 3.4988 3.5201 3.5201 4.4766 4.4766 4.6519 4.6519 4.7524 4.7524 8.9595 8.9595 9.4924 9.4924 9.5456 9.5456 10.4985 10.4985 k = 0.3231-0.5788-1.0986 ( 3772 PWs) bands (ev): -42.8162 -42.8162 -23.0563 -23.0563 -21.7715 -21.7715 -21.2681 -21.2681 -21.2598 -21.2598 -6.9428 -6.9428 -6.7406 -6.7406 -6.4930 -6.4930 -4.7142 -4.7142 -4.7075 -4.7075 3.2549 3.2549 3.4492 3.4492 3.5183 3.5183 4.4793 4.4793 4.6637 4.6637 4.7392 4.7392 8.9577 8.9577 9.5001 9.5001 9.5346 9.5346 10.5271 10.5271 k = 0.3291-0.5895-1.1189 ( 3768 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2679 -21.2679 -21.2601 -21.2601 -6.9421 -6.9421 -6.7418 -6.7418 -6.4929 -6.4929 -4.7123 -4.7123 -4.7082 -4.7082 3.2970 3.2970 3.3974 3.3974 3.5192 3.5192 4.4824 4.4824 4.6736 4.6736 4.7295 4.7295 8.9539 8.9539 9.5045 9.5045 9.5264 9.5264 10.5574 10.5574 k = 0.3350-0.6003-1.1392 ( 3776 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2679 -21.2679 -21.2602 -21.2602 -6.9419 -6.9419 -6.7420 -6.7420 -6.4929 -6.4929 -4.7117 -4.7117 -4.7086 -4.7086 3.3342 3.3342 3.3543 3.3543 3.5201 3.5201 4.4856 4.4856 4.6815 4.6815 4.7236 4.7236 8.9474 8.9474 9.5012 9.5012 9.5258 9.5258 10.5891 10.5891 k = 0.3410-0.6110-1.1596 ( 3776 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2680 -21.2680 -21.2600 -21.2600 -6.9424 -6.9424 -6.7411 -6.7411 -6.4931 -6.4931 -4.7146 -4.7146 -4.7066 -4.7066 3.2912 3.2912 3.3956 3.3956 3.5210 3.5210 4.4884 4.4884 4.6877 4.6877 4.7218 4.7218 8.9374 8.9374 9.4934 9.4934 9.5306 9.5306 10.6219 10.6219 k = 0.6590-0.4809-1.0811 ( 3776 PWs) bands (ev): -42.8161 -42.8161 -23.0563 -23.0563 -21.7715 -21.7715 -21.2680 -21.2680 -21.2600 -21.2600 -6.9424 -6.9424 -6.7411 -6.7411 -6.4931 -6.4931 -4.7146 -4.7146 -4.7066 -4.7066 3.2912 3.2912 3.3956 3.3956 3.5210 3.5210 4.4884 4.4884 4.6877 4.6877 4.7218 4.7218 8.9374 8.9374 9.4934 9.4934 9.5306 9.5306 10.6219 10.6219 k = 0.6531-0.4583-1.0811 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0564 -23.0564 -21.7715 -21.7715 -21.2683 -21.2683 -21.2596 -21.2596 -6.9435 -6.9435 -6.7392 -6.7392 -6.4934 -6.4934 -4.7188 -4.7188 -4.7039 -4.7039 3.2413 3.2413 3.4476 3.4476 3.5217 3.5217 4.4906 4.4906 4.6924 4.6924 4.7241 4.7241 8.9237 8.9237 9.4864 9.4864 9.5363 9.5363 10.6549 10.6549 k = 0.6472-0.4356-1.0811 ( 3784 PWs) bands (ev): -42.8162 -42.8162 -23.0565 -23.0565 -21.7714 -21.7714 -21.2687 -21.2687 -21.2590 -21.2590 -6.9452 -6.9452 -6.7362 -6.7362 -6.4938 -6.4938 -4.7241 -4.7241 -4.7010 -4.7010 3.1919 3.1919 3.5011 3.5011 3.5240 3.5240 4.4921 4.4921 4.6958 4.6958 4.7302 4.7302 8.9056 8.9056 9.4815 9.4815 9.5418 9.5418 10.6884 10.6884 k = 0.6413-0.4130-1.0811 ( 3780 PWs) bands (ev): -42.8162 -42.8162 -23.0566 -23.0566 -21.7714 -21.7714 -21.2692 -21.2692 -21.2583 -21.2583 -6.9476 -6.9476 -6.7322 -6.7322 -6.4943 -6.4943 -4.7303 -4.7303 -4.6980 -4.6980 3.1433 3.1433 3.5193 3.5193 3.5643 3.5643 4.4930 4.4930 4.6981 4.6981 4.7399 4.7399 8.8827 8.8827 9.4795 9.4795 9.5471 9.5471 10.7210 10.7210 k = 0.6354-0.3904-1.0811 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0568 -23.0568 -21.7713 -21.7713 -21.2698 -21.2698 -21.2574 -21.2574 -6.9505 -6.9505 -6.7273 -6.7273 -6.4949 -6.4949 -4.7373 -4.7373 -4.6948 -4.6948 3.0957 3.0957 3.5196 3.5196 3.6247 3.6247 4.4937 4.4937 4.6996 4.6996 4.7527 4.7527 8.8551 8.8551 9.4807 9.4807 9.5518 9.5518 10.7075 10.7075 k = 0.6295-0.3677-1.0811 ( 3778 PWs) bands (ev): -42.8162 -42.8162 -23.0570 -23.0570 -21.7712 -21.7712 -21.2704 -21.2704 -21.2565 -21.2565 -6.9539 -6.9539 -6.7217 -6.7217 -6.4955 -6.4955 -4.7449 -4.7449 -4.6916 -4.6916 3.0493 3.0493 3.5189 3.5189 3.6878 3.6878 4.4943 4.4943 4.7004 4.7004 4.7682 4.7682 8.8228 8.8228 9.4848 9.4848 9.5562 9.5562 10.6935 10.6935 k = 0.6236-0.3451-1.0811 ( 3772 PWs) bands (ev): -42.8163 -42.8163 -23.0572 -23.0572 -21.7711 -21.7711 -21.2710 -21.2710 -21.2555 -21.2555 -6.9577 -6.9577 -6.7155 -6.7155 -6.4960 -6.4960 -4.7531 -4.7531 -4.6883 -4.6883 3.0041 3.0041 3.5178 3.5178 3.7528 3.7528 4.4952 4.4952 4.7009 4.7009 4.7857 4.7857 8.7863 8.7863 9.4917 9.4917 9.5601 9.5601 10.6810 10.6810 k = 0.6178-0.3225-1.0811 ( 3776 PWs) bands (ev): -42.8163 -42.8163 -23.0575 -23.0575 -21.7710 -21.7710 -21.2716 -21.2716 -21.2545 -21.2545 -6.9619 -6.9619 -6.7088 -6.7088 -6.4966 -6.4966 -4.7618 -4.7618 -4.6850 -4.6850 2.9603 2.9603 3.5164 3.5164 3.8190 3.8190 4.4965 4.4965 4.7014 4.7014 4.8049 4.8049 8.7459 8.7459 9.5009 9.5009 9.5637 9.5637 10.6702 10.6702 k = 0.6119-0.2999-1.0811 ( 3778 PWs) bands (ev): -42.8163 -42.8163 -23.0577 -23.0577 -21.7709 -21.7709 -21.2723 -21.2723 -21.2535 -21.2535 -6.9662 -6.9662 -6.7018 -6.7018 -6.4970 -6.4970 -4.7708 -4.7708 -4.6816 -4.6816 2.9180 2.9180 3.5146 3.5146 3.8859 3.8859 4.4985 4.4985 4.7023 4.7023 4.8251 4.8251 8.7023 8.7023 9.5120 9.5120 9.5670 9.5670 10.6613 10.6613 k = 0.6060-0.2772-1.0811 ( 3778 PWs) bands (ev): -42.8164 -42.8164 -23.0580 -23.0580 -21.7708 -21.7708 -21.2729 -21.2729 -21.2524 -21.2524 -6.9708 -6.9708 -6.6946 -6.6946 -6.4973 -6.4973 -4.7801 -4.7801 -4.6783 -4.6783 2.8773 2.8773 3.5126 3.5126 3.9528 3.9528 4.5012 4.5012 4.7041 4.7041 4.8460 4.8460 8.6559 8.6559 9.5244 9.5244 9.5702 9.5702 10.6544 10.6544 k = 0.6001-0.2546-1.0811 ( 3780 PWs) bands (ev): -42.8164 -42.8164 -23.0583 -23.0583 -21.7707 -21.7707 -21.2735 -21.2735 -21.2513 -21.2513 -6.9754 -6.9754 -6.6873 -6.6873 -6.4975 -6.4975 -4.7896 -4.7896 -4.6750 -4.6750 2.8382 2.8382 3.5104 3.5104 4.0188 4.0188 4.5047 4.5047 4.7073 4.7073 4.8673 4.8673 8.6072 8.6072 9.5377 9.5377 9.5735 9.5735 10.6496 10.6496 k = 0.5942-0.2320-1.0811 ( 3786 PWs) bands (ev): -42.8165 -42.8165 -23.0586 -23.0586 -21.7706 -21.7706 -21.2741 -21.2741 -21.2503 -21.2503 -6.9800 -6.9800 -6.6800 -6.6800 -6.4975 -6.4975 -4.7991 -4.7991 -4.6718 -4.6718 2.8009 2.8009 3.5080 3.5080 4.0830 4.0830 4.5090 4.5090 4.7126 4.7126 4.8887 4.8887 8.5568 8.5568 9.5511 9.5511 9.5772 9.5772 10.6469 10.6469 k = 0.5883-0.2093-1.0811 ( 3782 PWs) bands (ev): -42.8165 -42.8165 -23.0589 -23.0589 -21.7704 -21.7704 -21.2747 -21.2747 -21.2493 -21.2493 -6.9846 -6.9846 -6.6729 -6.6729 -6.4973 -6.4973 -4.8086 -4.8086 -4.6687 -4.6687 2.7654 2.7654 3.5055 3.5055 4.1441 4.1441 4.5142 4.5142 4.7211 4.7211 4.9097 4.9097 8.5051 8.5051 9.5634 9.5634 9.5822 9.5822 10.6464 10.6464 k = 0.5824-0.1867-1.0811 ( 3782 PWs) bands (ev): -42.8165 -42.8165 -23.0591 -23.0591 -21.7703 -21.7703 -21.2752 -21.2752 -21.2482 -21.2482 -6.9891 -6.9891 -6.6661 -6.6661 -6.4969 -6.4969 -4.8180 -4.8180 -4.6657 -4.6657 2.7319 2.7319 3.5029 3.5029 4.2008 4.2008 4.5200 4.5200 4.7335 4.7335 4.9303 4.9303 8.4526 8.4526 9.5727 9.5727 9.5905 9.5905 10.6480 10.6480 k = 0.5765-0.1641-1.0811 ( 3778 PWs) bands (ev): -42.8166 -42.8166 -23.0594 -23.0594 -21.7702 -21.7702 -21.2757 -21.2757 -21.2472 -21.2472 -6.9935 -6.9935 -6.6597 -6.6597 -6.4963 -6.4963 -4.8271 -4.8271 -4.6628 -4.6628 2.7003 2.7003 3.5002 3.5002 4.2517 4.2517 4.5265 4.5265 4.7510 4.7510 4.9502 4.9502 8.3998 8.3998 9.5785 9.5785 9.6021 9.6021 10.6516 10.6516 k = 0.5707-0.1415-1.0811 ( 3782 PWs) bands (ev): -42.8166 -42.8166 -23.0597 -23.0597 -21.7701 -21.7701 -21.2762 -21.2762 -21.2463 -21.2463 -6.9977 -6.9977 -6.6536 -6.6536 -6.4954 -6.4954 -4.8360 -4.8360 -4.6600 -4.6600 2.6709 2.6709 3.4975 3.4975 4.2955 4.2955 4.5335 4.5335 4.7743 4.7743 4.9692 4.9692 8.3472 8.3472 9.5829 9.5829 9.6148 9.6148 10.6573 10.6573 k = 0.5648-0.1188-1.0811 ( 3782 PWs) bands (ev): -42.8167 -42.8167 -23.0600 -23.0600 -21.7700 -21.7700 -21.2766 -21.2766 -21.2454 -21.2454 -7.0016 -7.0016 -6.6481 -6.6481 -6.4944 -6.4944 -4.8445 -4.8445 -4.6574 -4.6574 2.6435 2.6435 3.4948 3.4948 4.3315 4.3315 4.5408 4.5408 4.8036 4.8036 4.9872 4.9872 8.2953 8.2953 9.5869 9.5869 9.6275 9.6275 10.6648 10.6648 k = 0.5589-0.0962-1.0811 ( 3788 PWs) bands (ev): -42.8167 -42.8167 -23.0602 -23.0602 -21.7700 -21.7700 -21.2771 -21.2771 -21.2446 -21.2446 -7.0053 -7.0053 -6.6431 -6.6431 -6.4931 -6.4931 -4.8525 -4.8525 -4.6550 -4.6550 2.6183 2.6183 3.4922 3.4922 4.3599 4.3599 4.5483 4.5483 4.8382 4.8382 5.0042 5.0042 8.2446 8.2446 9.5908 9.5908 9.6395 9.6395 10.6740 10.6740 k = 0.5530-0.0736-1.0811 ( 3794 PWs) bands (ev): -42.8167 -42.8167 -23.0605 -23.0605 -21.7699 -21.7699 -21.2775 -21.2775 -21.2438 -21.2438 -7.0088 -7.0088 -6.6387 -6.6387 -6.4917 -6.4917 -4.8600 -4.8600 -4.6528 -4.6528 2.5954 2.5954 3.4898 3.4898 4.3812 4.3812 4.5556 4.5556 4.8766 4.8766 5.0202 5.0202 8.1957 8.1957 9.5948 9.5948 9.6508 9.6508 10.6847 10.6847 k = 0.5471-0.0509-1.0811 ( 3798 PWs) bands (ev): -42.8168 -42.8168 -23.0607 -23.0607 -21.7698 -21.7698 -21.2778 -21.2778 -21.2431 -21.2431 -7.0119 -7.0119 -6.6348 -6.6348 -6.4902 -6.4902 -4.8669 -4.8669 -4.6508 -4.6508 2.5747 2.5747 3.4874 3.4874 4.3968 4.3968 4.5628 4.5628 4.9168 4.9168 5.0354 5.0354 8.1493 8.1493 9.5987 9.5987 9.6611 9.6611 10.6965 10.6965 k = 0.5412-0.0283-1.0811 ( 3802 PWs) bands (ev): -42.8168 -42.8168 -23.0609 -23.0609 -21.7698 -21.7698 -21.2781 -21.2781 -21.2425 -21.2425 -7.0147 -7.0147 -6.6314 -6.6314 -6.4887 -6.4887 -4.8732 -4.8732 -4.6490 -4.6490 2.5564 2.5564 3.4853 3.4853 4.4080 4.4080 4.5695 4.5695 4.9561 4.9561 5.0501 5.0501 8.1060 8.1060 9.6027 9.6027 9.6703 9.6703 10.7091 10.7091 k = 0.5353-0.0057-1.0811 ( 3806 PWs) bands (ev): -42.8168 -42.8168 -23.0611 -23.0611 -21.7697 -21.7697 -21.2784 -21.2784 -21.2419 -21.2419 -7.0172 -7.0172 -6.6286 -6.6286 -6.4871 -6.4871 -4.8787 -4.8787 -4.6474 -4.6474 2.5404 2.5404 3.4834 3.4834 4.4158 4.4158 4.5756 4.5756 4.9918 4.9918 5.0654 5.0654 8.0665 8.0665 9.6064 9.6064 9.6783 9.6783 10.7220 10.7220 k = 0.5294 0.0169-1.0811 ( 3796 PWs) bands (ev): -42.8168 -42.8168 -23.0612 -23.0612 -21.7696 -21.7696 -21.2786 -21.2786 -21.2414 -21.2414 -7.0193 -7.0193 -6.6263 -6.6263 -6.4857 -6.4857 -4.8835 -4.8835 -4.6460 -4.6460 2.5269 2.5269 3.4817 3.4817 4.4213 4.4213 4.5811 4.5811 5.0207 5.0207 5.0827 5.0827 8.0315 8.0315 9.6099 9.6099 9.6852 9.6852 10.7347 10.7347 k = 0.5236 0.0396-1.0811 ( 3794 PWs) bands (ev): -42.8168 -42.8168 -23.0613 -23.0613 -21.7696 -21.7696 -21.2788 -21.2788 -21.2410 -21.2410 -7.0211 -7.0211 -6.6244 -6.6244 -6.4844 -6.4844 -4.8874 -4.8874 -4.6449 -4.6449 2.5157 2.5157 3.4803 3.4803 4.4250 4.4250 4.5858 4.5858 5.0406 5.0406 5.1026 5.1026 8.0016 8.0016 9.6130 9.6130 9.6908 9.6908 10.7465 10.7465 k = 0.5177 0.0622-1.0811 ( 3790 PWs) bands (ev): -42.8169 -42.8169 -23.0614 -23.0614 -21.7695 -21.7695 -21.2789 -21.2789 -21.2407 -21.2407 -7.0224 -7.0224 -6.6230 -6.6230 -6.4834 -6.4834 -4.8905 -4.8905 -4.6440 -4.6440 2.5070 2.5070 3.4792 3.4792 4.4274 4.4274 4.5895 4.5895 5.0531 5.0531 5.1224 5.1224 7.9776 7.9776 9.6155 9.6155 9.6952 9.6952 10.7568 10.7568 k = 0.5118 0.0848-1.0811 ( 3794 PWs) bands (ev): -42.8169 -42.8169 -23.0615 -23.0615 -21.7695 -21.7695 -21.2791 -21.2791 -21.2405 -21.2405 -7.0234 -7.0234 -6.6220 -6.6220 -6.4826 -6.4826 -4.8928 -4.8928 -4.6434 -4.6434 2.5008 2.5008 3.4784 3.4784 4.4289 4.4289 4.5923 4.5923 5.0605 5.0605 5.1387 5.1387 7.9600 7.9600 9.6174 9.6174 9.6983 9.6983 10.7647 10.7647 k = 0.5059 0.1075-1.0811 ( 3788 PWs) bands (ev): -42.8169 -42.8169 -23.0615 -23.0615 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0240 -7.0240 -6.6214 -6.6214 -6.4821 -6.4821 -4.8941 -4.8941 -4.6430 -4.6430 2.4971 2.4971 3.4779 3.4779 4.4297 4.4297 4.5940 4.5940 5.0646 5.0646 5.1492 5.1492 7.9493 7.9493 9.6186 9.6186 9.7002 9.7002 10.7698 10.7698 k = 0.5000 0.1301-1.0811 ( 3790 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0242 -7.0242 -6.6213 -6.6213 -6.4819 -6.4819 -4.8946 -4.8946 -4.6429 -4.6429 2.4959 2.4959 3.4777 3.4777 4.4300 4.4300 4.5945 4.5945 5.0658 5.0658 5.1528 5.1528 7.9457 7.9457 9.6190 9.6190 9.7008 9.7008 10.7715 10.7715 k = 0.5000 0.1301-1.0811 ( 3790 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0242 -7.0242 -6.6213 -6.6213 -6.4819 -6.4819 -4.8946 -4.8946 -4.6429 -4.6429 2.4959 2.4959 3.4777 3.4777 4.4300 4.4300 4.5945 4.5945 5.0658 5.0658 5.1528 5.1528 7.9457 7.9457 9.6190 9.6190 9.7008 9.7008 10.7715 10.7715 k = 0.5199 0.1353-1.0713 ( 3784 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0242 -7.0242 -6.6213 -6.6213 -6.4819 -6.4819 -4.8946 -4.8946 -4.6429 -4.6429 2.4967 2.4967 3.4769 3.4769 4.4303 4.4303 4.5947 4.5947 5.0652 5.0652 5.1525 5.1525 7.9467 7.9467 9.6190 9.6190 9.7008 9.7008 10.7719 10.7719 k = 0.5397 0.1404-1.0615 ( 3786 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0241 -7.0241 -6.6213 -6.6213 -6.4820 -6.4820 -4.8948 -4.8948 -4.6428 -4.6428 2.4993 2.4993 3.4743 3.4743 4.4309 4.4309 4.5951 4.5951 5.0634 5.0634 5.1518 5.1518 7.9497 7.9497 9.6189 9.6189 9.7006 9.7006 10.7732 10.7732 k = 0.5596 0.1456-1.0516 ( 3786 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2403 -21.2403 -7.0240 -7.0240 -6.6213 -6.6213 -6.4821 -6.4821 -4.8951 -4.8951 -4.6428 -4.6428 2.5036 2.5036 3.4701 3.4701 4.4320 4.4320 4.5959 4.5959 5.0604 5.0604 5.1505 5.1505 7.9546 7.9546 9.6188 9.6188 9.7003 9.7003 10.7752 10.7752 k = 0.5795 0.1508-1.0418 ( 3786 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7695 -21.7695 -21.2791 -21.2791 -21.2402 -21.2402 -7.0239 -7.0239 -6.6213 -6.6213 -6.4821 -6.4821 -4.8955 -4.8955 -4.6427 -4.6427 2.5095 2.5095 3.4643 3.4643 4.4334 4.4334 4.5970 4.5970 5.0563 5.0563 5.1489 5.1489 7.9615 7.9615 9.6187 9.6187 9.6999 9.6999 10.7780 10.7780 k = 0.5994 0.1559-1.0320 ( 3788 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0237 -7.0237 -6.6214 -6.6214 -6.4823 -6.4823 -4.8960 -4.8960 -4.6427 -4.6427 2.5171 2.5171 3.4571 3.4571 4.4350 4.4350 4.5984 4.5984 5.0511 5.0511 5.1469 5.1469 7.9701 7.9701 9.6185 9.6185 9.6994 9.6994 10.7816 10.7816 k = 0.6192 0.1611-1.0222 ( 3783 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0234 -7.0234 -6.6214 -6.6214 -6.4824 -6.4824 -4.8966 -4.8966 -4.6428 -4.6428 2.5263 2.5263 3.4486 3.4486 4.4367 4.4367 4.6001 4.6001 5.0450 5.0450 5.1445 5.1445 7.9805 7.9805 9.6183 9.6183 9.6989 9.6989 10.7859 10.7859 k = 0.6391 0.1663-1.0124 ( 3786 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2789 -21.2789 -21.2402 -21.2402 -7.0232 -7.0232 -6.6215 -6.6215 -6.4826 -6.4826 -4.8972 -4.8972 -4.6429 -4.6429 2.5370 2.5370 3.4391 3.4391 4.4382 4.4382 4.6020 4.6020 5.0380 5.0380 5.1419 5.1419 7.9923 7.9923 9.6180 9.6180 9.6983 9.6983 10.7909 10.7909 k = 0.6590 0.1715-1.0026 ( 3785 PWs) bands (ev): -42.8169 -42.8169 -23.0618 -23.0618 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0228 -7.0228 -6.6215 -6.6215 -6.4828 -6.4828 -4.8978 -4.8978 -4.6431 -4.6431 2.5491 2.5491 3.4287 3.4287 4.4395 4.4395 4.6041 4.6041 5.0305 5.0305 5.1390 5.1390 8.0057 8.0057 9.6177 9.6177 9.6976 9.6976 10.7964 10.7964 k = 0.6590 0.1715-1.0026 ( 3785 PWs) bands (ev): -42.8169 -42.8169 -23.0618 -23.0618 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0228 -7.0228 -6.6215 -6.6215 -6.4828 -6.4828 -4.8978 -4.8978 -4.6431 -4.6431 2.5491 2.5491 3.4287 3.4287 4.4395 4.4395 4.6041 4.6041 5.0305 5.0305 5.1390 5.1390 8.0057 8.0057 9.6177 9.6177 9.6976 9.6976 10.7964 10.7964 k = 0.6555 0.1706-0.9791 ( 3787 PWs) bands (ev): -42.8169 -42.8169 -23.0620 -23.0620 -21.7692 -21.7692 -21.2786 -21.2786 -21.2402 -21.2402 -7.0205 -7.0205 -6.6219 -6.6219 -6.4839 -6.4839 -4.9057 -4.9057 -4.6393 -4.6393 2.5595 2.5595 3.4250 3.4250 4.4278 4.4278 4.6020 4.6020 5.0543 5.0543 5.1471 5.1471 8.0023 8.0023 9.6148 9.6148 9.6957 9.6957 10.7886 10.7886 k = 0.6521 0.1697-0.9556 ( 3791 PWs) bands (ev): -42.8170 -42.8170 -23.0624 -23.0624 -21.7689 -21.7689 -21.2783 -21.2783 -21.2401 -21.2401 -7.0175 -7.0175 -6.6223 -6.6223 -6.4853 -6.4853 -4.9137 -4.9137 -4.6370 -4.6370 2.5745 2.5745 3.4217 3.4217 4.4156 4.4156 4.6001 4.6001 5.0783 5.0783 5.1569 5.1569 8.0007 8.0007 9.6112 9.6112 9.6932 9.6932 10.7798 10.7798 k = 0.6486 0.1688-0.9321 ( 3789 PWs) bands (ev): -42.8170 -42.8170 -23.0628 -23.0628 -21.7686 -21.7686 -21.2778 -21.2778 -21.2400 -21.2400 -7.0136 -7.0136 -6.6230 -6.6230 -6.4870 -6.4870 -4.9220 -4.9220 -4.6360 -4.6360 2.5940 2.5940 3.4189 3.4189 4.4032 4.4032 4.5985 4.5985 5.1018 5.1018 5.1689 5.1689 8.0011 8.0011 9.6070 9.6070 9.6901 9.6901 10.7700 10.7700 k = 0.6451 0.1679-0.9086 ( 3782 PWs) bands (ev): -42.8171 -42.8171 -23.0633 -23.0633 -21.7683 -21.7683 -21.2773 -21.2773 -21.2398 -21.2398 -7.0091 -7.0091 -6.6238 -6.6238 -6.4890 -6.4890 -4.9305 -4.9305 -4.6364 -4.6364 2.6176 2.6176 3.4165 3.4165 4.3909 4.3909 4.5972 4.5972 5.1239 5.1239 5.1839 5.1839 8.0033 8.0033 9.6020 9.6020 9.6864 9.6864 10.7592 10.7592 k = 0.6417 0.1670-0.8851 ( 3783 PWs) bands (ev): -42.8172 -42.8172 -23.0639 -23.0639 -21.7679 -21.7679 -21.2767 -21.2767 -21.2397 -21.2397 -7.0039 -7.0039 -6.6249 -6.6249 -6.4912 -6.4912 -4.9392 -4.9392 -4.6379 -4.6379 2.6453 2.6453 3.4148 3.4148 4.3787 4.3787 4.5961 4.5961 5.1438 5.1438 5.2023 5.2023 8.0075 8.0075 9.5964 9.5964 9.6820 9.6820 10.7476 10.7476 k = 0.6382 0.1661-0.8616 ( 3785 PWs) bands (ev): -42.8173 -42.8173 -23.0646 -23.0646 -21.7674 -21.7674 -21.2760 -21.2760 -21.2395 -21.2395 -6.9980 -6.9980 -6.6263 -6.6263 -6.4934 -6.4934 -4.9483 -4.9483 -4.6405 -4.6405 2.6767 2.6767 3.4137 3.4137 4.3670 4.3670 4.5951 4.5951 5.1616 5.1616 5.2242 5.2242 8.0135 8.0135 9.5901 9.5901 9.6768 9.6768 10.7353 10.7353 k = 0.6348 0.1652-0.8381 ( 3790 PWs) bands (ev): -42.8174 -42.8174 -23.0653 -23.0653 -21.7669 -21.7669 -21.2753 -21.2753 -21.2393 -21.2393 -6.9915 -6.9915 -6.6280 -6.6280 -6.4958 -6.4958 -4.9578 -4.9578 -4.6442 -4.6442 2.7116 2.7116 3.4134 3.4134 4.3560 4.3560 4.5943 4.5943 5.1779 5.1779 5.2486 5.2486 8.0214 8.0214 9.5830 9.5830 9.6709 9.6709 10.7223 10.7223 k = 0.6313 0.1643-0.8146 ( 3793 PWs) bands (ev): -42.8175 -42.8175 -23.0661 -23.0661 -21.7664 -21.7664 -21.2744 -21.2744 -21.2391 -21.2391 -6.9844 -6.9844 -6.6302 -6.6302 -6.4980 -6.4980 -4.9676 -4.9676 -4.6487 -4.6487 2.7497 2.7497 3.4138 3.4138 4.3458 4.3458 4.5935 4.5935 5.1938 5.1938 5.2747 5.2747 8.0311 8.0311 9.5752 9.5752 9.6642 9.6642 10.7088 10.7088 k = 0.6279 0.1634-0.7911 ( 3791 PWs) bands (ev): -42.8176 -42.8176 -23.0670 -23.0670 -21.7658 -21.7658 -21.2735 -21.2735 -21.2388 -21.2388 -6.9768 -6.9768 -6.6327 -6.6327 -6.5001 -6.5001 -4.9778 -4.9778 -4.6539 -4.6539 2.7907 2.7907 3.4151 3.4151 4.3368 4.3368 4.5927 4.5927 5.2097 5.2097 5.3016 5.3016 8.0426 8.0426 9.5666 9.5666 9.6567 9.6567 10.6944 10.6945 k = 0.6244 0.1625-0.7676 ( 3783 PWs) bands (ev): -42.8178 -42.8178 -23.0680 -23.0680 -21.7651 -21.7651 -21.2726 -21.2726 -21.2385 -21.2385 -6.9687 -6.9687 -6.6357 -6.6357 -6.5020 -6.5020 -4.9884 -4.9884 -4.6599 -4.6599 2.8341 2.8341 3.4173 3.4173 4.3294 4.3294 4.5919 4.5919 5.2261 5.2261 5.3290 5.3290 8.0559 8.0559 9.5571 9.5571 9.6485 9.6485 10.6450 10.6450 k = 0.6210 0.1616-0.7441 ( 3784 PWs) bands (ev): -42.8179 -42.8179 -23.0690 -23.0690 -21.7644 -21.7644 -21.2716 -21.2716 -21.2382 -21.2382 -6.9602 -6.9602 -6.6392 -6.6392 -6.5036 -6.5036 -4.9994 -4.9994 -4.6664 -4.6664 2.8796 2.8796 3.4204 3.4204 4.3239 4.3239 4.5911 4.5911 5.2433 5.2433 5.3563 5.3563 8.0708 8.0708 9.5467 9.5467 9.6396 9.6396 10.5920 10.5920 k = 0.6175 0.1607-0.7206 ( 3784 PWs) bands (ev): -42.8181 -42.8181 -23.0701 -23.0701 -21.7637 -21.7637 -21.2706 -21.2706 -21.2378 -21.2378 -6.9514 -6.9514 -6.6431 -6.6431 -6.5049 -6.5049 -5.0109 -5.0109 -4.6734 -4.6734 2.9267 2.9267 3.4242 3.4242 4.3208 4.3208 4.5900 4.5900 5.2613 5.2613 5.3832 5.3832 8.0874 8.0874 9.5353 9.5353 9.6302 9.6302 10.5388 10.5388 k = 0.6140 0.1598-0.6971 ( 3782 PWs) bands (ev): -42.8182 -42.8182 -23.0712 -23.0712 -21.7629 -21.7629 -21.2695 -21.2695 -21.2373 -21.2373 -6.9423 -6.9423 -6.6474 -6.6474 -6.5057 -6.5057 -5.0227 -5.0227 -4.6809 -4.6809 2.9749 2.9749 3.4287 3.4287 4.3206 4.3206 4.5888 4.5888 5.2804 5.2804 5.4094 5.4094 8.1056 8.1056 9.5227 9.5227 9.6204 9.6204 10.4857 10.4857 k = 0.6106 0.1589-0.6736 ( 3776 PWs) bands (ev): -42.8184 -42.8184 -23.0724 -23.0724 -21.7621 -21.7621 -21.2684 -21.2684 -21.2368 -21.2368 -6.9332 -6.9332 -6.6519 -6.6519 -6.5061 -6.5061 -5.0350 -5.0350 -4.6886 -4.6886 3.0237 3.0237 3.4338 3.4338 4.3241 4.3241 4.5874 4.5874 5.3005 5.3005 5.4347 5.4347 8.1253 8.1253 9.5089 9.5089 9.6102 9.6102 10.4332 10.4332 k = 0.6071 0.1580-0.6501 ( 3774 PWs) bands (ev): -42.8185 -42.8185 -23.0736 -23.0736 -21.7613 -21.7613 -21.2673 -21.2673 -21.2363 -21.2363 -6.9242 -6.9242 -6.6567 -6.6567 -6.5061 -6.5061 -5.0476 -5.0476 -4.6967 -4.6967 3.0726 3.0726 3.4393 3.4393 4.3319 4.3319 4.5858 4.5858 5.3217 5.3217 5.4588 5.4588 8.1465 8.1465 9.4938 9.4938 9.5998 9.5998 10.3819 10.3819 k = 0.6037 0.1571-0.6266 ( 3777 PWs) bands (ev): -42.8187 -42.8187 -23.0749 -23.0749 -21.7605 -21.7605 -21.2662 -21.2662 -21.2357 -21.2357 -6.9153 -6.9153 -6.6615 -6.6615 -6.5056 -6.5056 -5.0605 -5.0605 -4.7049 -4.7049 3.1211 3.1211 3.4449 3.4449 4.3446 4.3446 4.5839 4.5839 5.3440 5.3440 5.4812 5.4812 8.1689 8.1689 9.4772 9.4772 9.5894 9.5894 10.3321 10.3321 k = 0.6002 0.1562-0.6030 ( 3775 PWs) bands (ev): -42.8189 -42.8189 -23.0762 -23.0762 -21.7597 -21.7597 -21.2651 -21.2651 -21.2350 -21.2350 -6.9069 -6.9069 -6.6661 -6.6661 -6.5046 -6.5046 -5.0737 -5.0737 -4.7134 -4.7134 3.1686 3.1686 3.4504 3.4504 4.3630 4.3630 4.5817 4.5817 5.3674 5.3674 5.5017 5.5017 8.1927 8.1927 9.4590 9.4590 9.5791 9.5791 10.2843 10.2843 k = 0.5968 0.1553-0.5795 ( 3779 PWs) bands (ev): -42.8191 -42.8191 -23.0775 -23.0775 -21.7588 -21.7588 -21.2641 -21.2641 -21.2343 -21.2343 -6.8992 -6.8992 -6.6703 -6.6703 -6.5033 -6.5033 -5.0870 -5.0870 -4.7220 -4.7220 3.2147 3.2147 3.4557 3.4557 4.3875 4.3875 4.5792 4.5792 5.3918 5.3918 5.5201 5.5201 8.2176 8.2176 9.4392 9.4392 9.5690 9.5690 10.2389 10.2389 k = 0.5933 0.1544-0.5560 ( 3779 PWs) bands (ev): -42.8193 -42.8193 -23.0789 -23.0789 -21.7580 -21.7580 -21.2631 -21.2631 -21.2334 -21.2334 -6.8923 -6.8923 -6.6738 -6.6738 -6.5016 -6.5016 -5.1006 -5.1006 -4.7307 -4.7307 3.2588 3.2588 3.4609 3.4609 4.4187 4.4187 4.5765 4.5765 5.4172 5.4172 5.5361 5.5361 8.2435 8.2435 9.4177 9.4177 9.5593 9.5593 10.1962 10.1962 k = 0.5899 0.1535-0.5325 ( 3777 PWs) bands (ev): -42.8195 -42.8195 -23.0802 -23.0802 -21.7571 -21.7571 -21.2621 -21.2621 -21.2326 -21.2326 -6.8867 -6.8867 -6.6763 -6.6763 -6.4995 -6.4995 -5.1142 -5.1142 -4.7394 -4.7394 3.3000 3.3000 3.4665 3.4665 4.4567 4.4567 4.5737 4.5737 5.4433 5.4433 5.5494 5.5494 8.2703 8.2703 9.3944 9.3944 9.5501 9.5501 10.1566 10.1566 k = 0.5864 0.1526-0.5090 ( 3782 PWs) bands (ev): -42.8197 -42.8197 -23.0816 -23.0816 -21.7562 -21.7562 -21.2611 -21.2611 -21.2316 -21.2316 -6.8824 -6.8824 -6.6776 -6.6776 -6.4970 -6.4970 -5.1279 -5.1279 -4.7482 -4.7482 3.3368 3.3368 3.4738 3.4738 4.5011 4.5011 4.5709 4.5709 5.4700 5.4700 5.5601 5.5601 8.2979 8.2979 9.3693 9.3693 9.5413 9.5413 10.1205 10.1205 k = 0.5829 0.1517-0.4855 ( 3780 PWs) bands (ev): -42.8198 -42.8198 -23.0830 -23.0830 -21.7554 -21.7554 -21.2602 -21.2602 -21.2306 -21.2306 -6.8798 -6.8798 -6.6774 -6.6774 -6.4943 -6.4943 -5.1415 -5.1415 -4.7571 -4.7571 3.3666 3.3666 3.4857 3.4857 4.5484 4.5484 4.5718 4.5718 5.4966 5.4966 5.5685 5.5685 8.3260 8.3260 9.3424 9.3424 9.5330 9.5330 10.0885 10.0885 k = 0.5795 0.1508-0.4620 ( 3782 PWs) bands (ev): -42.8200 -42.8200 -23.0844 -23.0844 -21.7545 -21.7545 -21.2594 -21.2594 -21.2295 -21.2295 -6.8789 -6.8789 -6.6757 -6.6757 -6.4912 -6.4912 -5.1550 -5.1550 -4.7660 -4.7660 3.3862 3.3862 3.5053 3.5053 4.5598 4.5598 4.6148 4.6148 5.5212 5.5212 5.5760 5.5760 8.3544 8.3544 9.3137 9.3137 9.5249 9.5249 10.0610 10.0610 k = 0.5760 0.1499-0.4385 ( 3787 PWs) bands (ev): -42.8202 -42.8202 -23.0857 -23.0857 -21.7537 -21.7537 -21.2586 -21.2586 -21.2284 -21.2284 -6.8798 -6.8798 -6.6724 -6.6724 -6.4878 -6.4878 -5.1683 -5.1683 -4.7748 -4.7748 3.3952 3.3952 3.5336 3.5336 4.5568 4.5568 4.6777 4.6777 5.5390 5.5390 5.5874 5.5874 8.3830 8.3830 9.2834 9.2834 9.5167 9.5167 10.0387 10.0387 k = 0.5726 0.1490-0.4150 ( 3781 PWs) bands (ev): -42.8204 -42.8204 -23.0871 -23.0871 -21.7528 -21.7528 -21.2579 -21.2579 -21.2272 -21.2272 -6.8823 -6.8823 -6.6677 -6.6677 -6.4842 -6.4842 -5.1814 -5.1814 -4.7837 -4.7837 3.3965 3.3965 3.5682 3.5682 4.5528 4.5528 4.7465 4.7465 5.5442 5.5442 5.6082 5.6082 8.4115 8.4115 9.2517 9.2517 9.5081 9.5081 10.0222 10.0222 k = 0.5691 0.1481-0.3915 ( 3783 PWs) bands (ev): -42.8206 -42.8206 -23.0884 -23.0884 -21.7520 -21.7520 -21.2572 -21.2572 -21.2260 -21.2260 -6.8862 -6.8862 -6.6617 -6.6617 -6.4803 -6.4803 -5.1942 -5.1942 -4.7925 -4.7925 3.3929 3.3929 3.6064 3.6064 4.5485 4.5485 4.8199 4.8199 5.5395 5.5395 5.6355 5.6355 8.4396 8.4396 9.2185 9.2185 9.4984 9.4984 10.0123 10.0123 k = 0.5657 0.1472-0.3680 ( 3785 PWs) bands (ev): -42.8208 -42.8208 -23.0898 -23.0898 -21.7512 -21.7512 -21.2566 -21.2566 -21.2248 -21.2248 -6.8913 -6.8913 -6.6548 -6.6548 -6.4761 -6.4761 -5.2067 -5.2067 -4.8013 -4.8013 3.3864 3.3864 3.6470 3.6470 4.5440 4.5440 4.8971 4.8971 5.5285 5.5285 5.6656 5.6656 8.4671 8.4671 9.1842 9.1842 9.4873 9.4873 10.0097 10.0097 k = 0.5622 0.1463-0.3445 ( 3785 PWs) bands (ev): -42.8210 -42.8210 -23.0910 -23.0910 -21.7505 -21.7505 -21.2560 -21.2560 -21.2235 -21.2235 -6.8974 -6.8974 -6.6471 -6.6471 -6.4718 -6.4718 -5.2188 -5.2188 -4.8099 -4.8099 3.3780 3.3780 3.6893 3.6893 4.5395 4.5395 4.9773 4.9773 5.5126 5.5126 5.6969 5.6969 8.4937 8.4937 9.1489 9.1489 9.4741 9.4741 10.0148 10.0148 k = 0.5588 0.1454-0.3210 ( 3785 PWs) bands (ev): -42.8211 -42.8211 -23.0923 -23.0923 -21.7497 -21.7497 -21.2555 -21.2555 -21.2222 -21.2222 -6.9041 -6.9041 -6.6390 -6.6390 -6.4672 -6.4672 -5.2304 -5.2304 -4.8185 -4.8185 3.3684 3.3684 3.7330 3.7330 4.5349 4.5349 5.0596 5.0596 5.4925 5.4925 5.7288 5.7288 8.5193 8.5193 9.1129 9.1129 9.4586 9.4586 10.0281 10.0281 k = 0.5553 0.1445-0.2975 ( 3782 PWs) bands (ev): -42.8213 -42.8213 -23.0935 -23.0935 -21.7490 -21.7490 -21.2550 -21.2550 -21.2209 -21.2209 -6.9113 -6.9113 -6.6307 -6.6307 -6.4623 -6.4623 -5.2415 -5.2415 -4.8269 -4.8269 3.3581 3.3581 3.7779 3.7779 4.5302 4.5302 5.1433 5.1433 5.4687 5.4687 5.7609 5.7609 8.5436 8.5436 9.0765 9.0765 9.4408 9.4408 10.0495 10.0495 k = 0.5518 0.1436-0.2740 ( 3782 PWs) bands (ev): -42.8215 -42.8215 -23.0947 -23.0947 -21.7483 -21.7483 -21.2546 -21.2546 -21.2197 -21.2197 -6.9188 -6.9188 -6.6224 -6.6224 -6.4573 -6.4573 -5.2521 -5.2521 -4.8351 -4.8351 3.3473 3.3473 3.8240 3.8240 4.5257 4.5257 5.2270 5.2270 5.4418 5.4418 5.7930 5.7930 8.5665 8.5665 9.0399 9.0399 9.4206 9.4206 10.0788 10.0788 k = 0.5484 0.1427-0.2505 ( 3786 PWs) bands (ev): -42.8216 -42.8216 -23.0958 -23.0958 -21.7477 -21.7477 -21.2542 -21.2542 -21.2185 -21.2185 -6.9264 -6.9264 -6.6143 -6.6143 -6.4522 -6.4522 -5.2622 -5.2622 -4.8430 -4.8430 3.3364 3.3364 3.8712 3.8712 4.5211 4.5211 5.3079 5.3079 5.4144 5.4144 5.8247 5.8247 8.5877 8.5877 9.0035 9.0035 9.3986 9.3986 10.1156 10.1156 k = 0.5449 0.1418-0.2270 ( 3778 PWs) bands (ev): -42.8218 -42.8218 -23.0968 -23.0968 -21.7471 -21.7471 -21.2538 -21.2538 -21.2173 -21.2173 -6.9339 -6.9339 -6.6065 -6.6065 -6.4469 -6.4469 -5.2716 -5.2716 -4.8507 -4.8507 3.3256 3.3256 3.9194 3.9194 4.5168 4.5168 5.3540 5.3540 5.4180 5.4180 5.8559 5.8559 8.6071 8.6071 8.9676 8.9676 9.3750 9.3750 10.1592 10.1592 k = 0.5415 0.1409-0.2035 ( 3778 PWs) bands (ev): -42.8219 -42.8219 -23.0978 -23.0978 -21.7465 -21.7465 -21.2535 -21.2535 -21.2161 -21.2161 -6.9413 -6.9413 -6.5991 -6.5991 -6.4416 -6.4416 -5.2805 -5.2805 -4.8581 -4.8581 3.3150 3.3150 3.9686 3.9686 4.5126 4.5126 5.3283 5.3283 5.4891 5.4891 5.8864 5.8864 8.6246 8.6246 8.9324 8.9324 9.3505 9.3505 10.2089 10.2089 k = 0.5380 0.1400-0.1800 ( 3774 PWs) bands (ev): -42.8220 -42.8220 -23.0988 -23.0988 -21.7460 -21.7460 -21.2532 -21.2532 -21.2150 -21.2150 -6.9484 -6.9484 -6.5921 -6.5921 -6.4363 -6.4363 -5.2887 -5.2887 -4.8651 -4.8651 3.3049 3.3049 4.0186 4.0186 4.5086 4.5086 5.2901 5.2901 5.5680 5.5680 5.9158 5.9158 8.6401 8.6401 8.8984 8.8984 9.3254 9.3254 10.2639 10.2639 k = 0.5346 0.1391-0.1565 ( 3776 PWs) bands (ev): -42.8222 -42.8222 -23.0996 -23.0996 -21.7455 -21.7455 -21.2530 -21.2530 -21.2140 -21.2140 -6.9552 -6.9552 -6.5858 -6.5858 -6.4311 -6.4311 -5.2962 -5.2962 -4.8718 -4.8718 3.2952 3.2952 4.0693 4.0693 4.5048 4.5048 5.2483 5.2483 5.6453 5.6453 5.9441 5.9441 8.6534 8.6534 8.8658 8.8658 9.3006 9.3006 10.3234 10.3234 k = 0.5311 0.1382-0.1330 ( 3782 PWs) bands (ev): -42.8223 -42.8223 -23.1004 -23.1004 -21.7450 -21.7450 -21.2528 -21.2528 -21.2130 -21.2130 -6.9615 -6.9615 -6.5801 -6.5801 -6.4260 -6.4260 -5.3031 -5.3031 -4.8779 -4.8779 3.2862 3.2862 4.1205 4.1205 4.5013 4.5013 5.2041 5.2041 5.7192 5.7192 5.9709 5.9709 8.6645 8.6645 8.8350 8.8350 9.2764 9.2764 10.3864 10.3864 k = 0.5276 0.1373-0.1095 ( 3786 PWs) bands (ev): -42.8224 -42.8224 -23.1012 -23.1012 -21.7446 -21.7446 -21.2526 -21.2526 -21.2122 -21.2122 -6.9673 -6.9673 -6.5750 -6.5750 -6.4211 -6.4211 -5.3092 -5.3092 -4.8836 -4.8836 3.2779 3.2779 4.1719 4.1719 4.4982 4.4982 5.1583 5.1583 5.7885 5.7885 5.9961 5.9961 8.6733 8.6733 8.8063 8.8063 9.2536 9.2536 10.4516 10.4516 k = 0.5242 0.1364-0.0860 ( 3793 PWs) bands (ev): -42.8225 -42.8225 -23.1018 -23.1018 -21.7443 -21.7443 -21.2524 -21.2524 -21.2114 -21.2114 -6.9726 -6.9726 -6.5705 -6.5705 -6.4166 -6.4166 -5.3147 -5.3147 -4.8888 -4.8888 3.2705 3.2705 4.2232 4.2232 4.4954 4.4954 5.1115 5.1115 5.8522 5.8522 6.0196 6.0196 8.6799 8.6799 8.7800 8.7800 9.2326 9.2326 10.5179 10.5179 k = 0.5207 0.1355-0.0625 ( 3791 PWs) bands (ev): -42.8225 -42.8225 -23.1024 -23.1024 -21.7440 -21.7440 -21.2523 -21.2523 -21.2107 -21.2107 -6.9772 -6.9772 -6.5666 -6.5666 -6.4124 -6.4124 -5.3194 -5.3194 -4.8933 -4.8933 3.2639 3.2639 4.2738 4.2738 4.4931 4.4931 5.0642 5.0642 5.9091 5.9091 6.0414 6.0414 8.6845 8.6845 8.7566 8.7566 9.2139 9.2139 10.5835 10.5835 k = 0.5173 0.1346-0.0390 ( 3790 PWs) bands (ev): -42.8226 -42.8226 -23.1028 -23.1028 -21.7437 -21.7437 -21.2522 -21.2522 -21.2101 -21.2101 -6.9813 -6.9813 -6.5634 -6.5634 -6.4088 -6.4088 -5.3234 -5.3234 -4.8972 -4.8972 3.2582 3.2582 4.3230 4.3230 4.4913 4.4913 5.0175 5.0175 5.9580 5.9580 6.0614 6.0614 8.6871 8.6871 8.7361 8.7361 9.1979 9.1979 10.6458 10.6458 k = 0.5138 0.1337-0.0155 ( 3792 PWs) bands (ev): -42.8227 -42.8227 -23.1032 -23.1032 -21.7435 -21.7435 -21.2521 -21.2521 -21.2096 -21.2096 -6.9846 -6.9846 -6.5607 -6.5607 -6.4057 -6.4057 -5.3267 -5.3267 -4.9005 -4.9005 3.2535 3.2535 4.3695 4.3695 4.4902 4.4902 4.9725 4.9725 5.9976 5.9976 6.0799 6.0799 8.6883 8.6883 8.7191 8.7191 9.1848 9.1848 10.6991 10.6991 k = 0.5104 0.1328 0.0080 ( 3793 PWs) bands (ev): -42.8227 -42.8227 -23.1036 -23.1036 -21.7433 -21.7433 -21.2520 -21.2520 -21.2092 -21.2092 -6.9872 -6.9872 -6.5587 -6.5587 -6.4032 -6.4032 -5.3293 -5.3293 -4.9030 -4.9030 3.2499 3.2499 4.4109 4.4109 4.4903 4.4903 4.9310 4.9310 6.0272 6.0272 6.0967 6.0967 8.6886 8.6886 8.7055 8.7055 9.1746 9.1746 10.7250 10.7250 k = 0.5069 0.1319 0.0315 ( 3792 PWs) bands (ev): -42.8227 -42.8227 -23.1038 -23.1038 -21.7432 -21.7432 -21.2520 -21.2520 -21.2089 -21.2089 -6.9891 -6.9891 -6.5573 -6.5573 -6.4014 -6.4014 -5.3312 -5.3312 -4.9049 -4.9049 3.2472 3.2472 4.4434 4.4434 4.4929 4.4929 4.8961 4.8961 6.0467 6.0467 6.1109 6.1109 8.6882 8.6882 8.6957 8.6957 9.1675 9.1675 10.7216 10.7216 k = 0.5035 0.1310 0.0550 ( 3797 PWs) bands (ev): -42.8228 -42.8228 -23.1039 -23.1039 -21.7431 -21.7431 -21.2519 -21.2519 -21.2088 -21.2088 -6.9902 -6.9902 -6.5564 -6.5564 -6.4003 -6.4003 -5.3323 -5.3323 -4.9060 -4.9060 3.2456 3.2456 4.4614 4.4614 4.4991 4.4991 4.8718 4.8718 6.0576 6.0576 6.1206 6.1206 8.6878 8.6878 8.6898 8.6898 9.1632 9.1632 10.7152 10.7152 k = 0.5000 0.1301 0.0785 ( 3800 PWs) bands (ev): -42.8228 -42.8228 -23.1040 -23.1040 -21.7431 -21.7431 -21.2519 -21.2519 -21.2087 -21.2087 -6.9906 -6.9906 -6.5561 -6.5561 -6.3999 -6.3999 -5.3326 -5.3326 -4.9064 -4.9064 3.2451 3.2451 4.4662 4.4662 4.5031 4.5031 4.8630 4.8630 6.0610 6.0610 6.1241 6.1241 8.6872 8.6872 8.6882 8.6882 9.1618 9.1618 10.7128 10.7128 k = 0.5000-0.8958-0.5405 ( 3770 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0282 -7.0282 -6.6213 -6.6213 -6.4810 -6.4810 -4.8219 -4.8219 -4.7169 -4.7169 2.7128 2.7128 3.3081 3.3081 4.5758 4.5758 4.6662 4.6662 4.6891 4.6891 5.0523 5.0523 8.2408 8.2408 9.6286 9.6286 9.6990 9.6990 10.8854 10.8854 k = 0.5212-0.8871-0.5353 ( 3766 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0281 -7.0281 -6.6213 -6.6213 -6.4810 -6.4810 -4.8230 -4.8230 -4.7159 -4.7159 2.7114 2.7114 3.3090 3.3090 4.5730 4.5730 4.6653 4.6653 4.6937 4.6937 5.0530 5.0530 8.2391 8.2391 9.6286 9.6286 9.6990 9.6990 10.8870 10.8870 k = 0.5424-0.8784-0.5301 ( 3769 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0280 -7.0280 -6.6213 -6.6213 -6.4810 -6.4810 -4.8259 -4.8259 -4.7130 -4.7130 2.7075 2.7075 3.3115 3.3115 4.5656 4.5656 4.6633 4.6633 4.7061 4.7061 5.0549 5.0549 8.2343 8.2343 9.6284 9.6284 9.6990 9.6990 10.8917 10.8917 k = 0.5636-0.8698-0.5248 ( 3770 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0279 -7.0279 -6.6213 -6.6213 -6.4811 -6.4811 -4.8303 -4.8303 -4.7085 -4.7085 2.7011 2.7011 3.3157 3.3157 4.5556 4.5556 4.6605 4.6605 4.7237 4.7237 5.0581 5.0581 8.2263 8.2263 9.6280 9.6280 9.6989 9.6989 10.8992 10.8992 k = 0.5848-0.8611-0.5196 ( 3780 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0277 -7.0277 -6.6213 -6.6213 -6.4811 -6.4811 -4.8359 -4.8359 -4.7030 -4.7030 2.6924 2.6924 3.3214 3.3214 4.5443 4.5443 4.6570 4.6570 4.7451 4.7451 5.0624 5.0624 8.2153 8.2153 9.6275 9.6275 9.6988 9.6988 10.9092 10.9092 k = 0.6060-0.8524-0.5144 ( 3784 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0274 -7.0274 -6.6213 -6.6213 -6.4812 -6.4812 -4.8422 -4.8422 -4.6967 -4.6967 2.6818 2.6818 3.3283 3.3283 4.5327 4.5327 4.6528 4.6528 4.7691 4.7691 5.0676 5.0676 8.2017 8.2017 9.6269 9.6269 9.6987 9.6987 10.9117 10.9117 k = 0.6272-0.8438-0.5091 ( 3784 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2791 -21.2791 -21.2402 -21.2402 -7.0271 -7.0271 -6.6213 -6.6213 -6.4813 -6.4813 -4.8490 -4.8490 -4.6900 -4.6900 2.6697 2.6697 3.3364 3.3364 4.5213 4.5213 4.6482 4.6482 4.7950 4.7950 5.0737 5.0737 8.1858 8.1858 9.6261 9.6261 9.6986 9.6986 10.9020 10.9020 k = 0.6484-0.8351-0.5039 ( 3784 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0267 -7.0267 -6.6214 -6.6214 -6.4815 -6.4815 -4.8558 -4.8558 -4.6832 -4.6832 2.6564 2.6564 3.3454 3.3454 4.5101 4.5101 4.6432 4.6432 4.8223 4.8223 5.0804 5.0804 8.1678 8.1678 9.6253 9.6253 9.6985 9.6985 10.8910 10.8910 k = 0.6696-0.8264-0.4987 ( 3788 PWs) bands (ev): -42.8169 -42.8169 -23.0616 -23.0616 -21.7694 -21.7694 -21.2790 -21.2790 -21.2403 -21.2403 -7.0263 -7.0263 -6.6214 -6.6214 -6.4816 -6.4816 -4.8626 -4.8626 -4.6765 -4.6765 2.6422 2.6422 3.3551 3.3551 4.4993 4.4993 4.6379 4.6379 4.8505 4.8505 5.0876 5.0876 8.1483 8.1483 9.6244 9.6244 9.6983 9.6983 10.8792 10.8792 k = 0.6908-0.8177-0.4934 ( 3790 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2790 -21.2790 -21.2403 -21.2403 -7.0258 -7.0258 -6.6214 -6.6214 -6.4817 -6.4817 -4.8691 -4.8691 -4.6701 -4.6701 2.6276 2.6276 3.3653 3.3653 4.4891 4.4891 4.6325 4.6325 4.8791 4.8791 5.0951 5.0951 8.1276 8.1276 9.6234 9.6234 9.6982 9.6982 10.8669 10.8669 k = 0.7120-0.8091-0.4882 ( 3786 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0253 -7.0253 -6.6214 -6.6214 -6.4819 -6.4819 -4.8753 -4.8753 -4.6640 -4.6640 2.6130 2.6130 3.3759 3.3759 4.4793 4.4793 4.6271 4.6271 4.9075 4.9075 5.1027 5.1027 8.1063 8.1063 9.6224 9.6224 9.6981 9.6981 10.8542 10.8542 k = 0.7332-0.8004-0.4830 ( 3782 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2790 -21.2790 -21.2402 -21.2402 -7.0248 -7.0248 -6.6214 -6.6214 -6.4821 -6.4821 -4.8811 -4.8811 -4.6585 -4.6585 2.5986 2.5986 3.3867 3.3867 4.4700 4.4700 4.6218 4.6218 4.9354 4.9354 5.1104 5.1104 8.0847 8.0847 9.6214 9.6214 9.6979 9.6979 10.8416 10.8416 k = 0.7544-0.7917-0.4777 ( 3778 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7694 -21.7694 -21.2789 -21.2789 -21.2402 -21.2402 -7.0243 -7.0243 -6.6214 -6.6214 -6.4822 -6.4822 -4.8862 -4.8862 -4.6536 -4.6536 2.5847 2.5847 3.3976 3.3976 4.4614 4.4614 4.6168 4.6168 4.9622 4.9622 5.1180 5.1180 8.0634 8.0634 9.6204 9.6204 9.6978 9.6978 10.8293 10.8293 k = 0.7755-0.7830-0.4725 ( 3778 PWs) bands (ev): -42.8169 -42.8169 -23.0617 -23.0617 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0238 -7.0238 -6.6215 -6.6215 -6.4824 -6.4824 -4.8908 -4.8908 -4.6493 -4.6493 2.5717 2.5717 3.4083 3.4083 4.4534 4.4534 4.6122 4.6122 4.9873 4.9873 5.1254 5.1254 8.0428 8.0428 9.6195 9.6195 9.6977 9.6977 10.8175 10.8175 k = 0.7967-0.7744-0.4673 ( 3783 PWs) bands (ev): -42.8169 -42.8169 -23.0618 -23.0618 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0233 -7.0233 -6.6215 -6.6215 -6.4826 -6.4826 -4.8947 -4.8947 -4.6458 -4.6458 2.5598 2.5598 3.4187 3.4187 4.4460 4.4460 4.6079 4.6079 5.0102 5.0102 5.1324 5.1324 8.0234 8.0234 9.6185 9.6185 9.6977 9.6977 10.8065 10.8065 k = 0.8179-0.7657-0.4620 ( 3785 PWs) bands (ev): -42.8169 -42.8169 -23.0618 -23.0618 -21.7693 -21.7693 -21.2789 -21.2789 -21.2402 -21.2402 -7.0228 -7.0228 -6.6215 -6.6215 -6.4828 -6.4828 -4.8978 -4.8978 -4.6431 -4.6431 2.5491 2.5491 3.4287 3.4287 4.4395 4.4395 4.6041 4.6041 5.0305 5.0305 5.1390 5.1390 8.0057 8.0057 9.6177 9.6177 9.6976 9.6976 10.7964 10.7964 Writing output data file KScS2.save init_run : 0.56s CPU 0.74s WALL ( 1 calls) electrons : 193.22s CPU 195.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 193.22s CPU 195.13s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.13s CPU 0.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 317 calls) cegterg : 174.36s CPU 175.87s WALL ( 389 calls) Called by sum_band: Called by *egterg: h_psi : 140.45s CPU 141.46s WALL ( 6769 calls) s_psi : 3.78s CPU 3.83s WALL ( 6769 calls) g_psi : 0.17s CPU 0.16s WALL ( 6063 calls) cdiaghg : 36.52s CPU 36.62s WALL ( 6380 calls) cegterg:over : 3.68s CPU 3.65s WALL ( 6063 calls) cegterg:upda : 3.54s CPU 3.71s WALL ( 6063 calls) cegterg:last : 1.41s CPU 1.57s WALL ( 1126 calls) cdiaghg:chol : 2.06s CPU 2.15s WALL ( 6380 calls) cdiaghg:inve : 1.12s CPU 1.19s WALL ( 6380 calls) cdiaghg:para : 1.99s CPU 2.12s WALL ( 12760 calls) Called by h_psi: h_psi:vloc : 132.05s CPU 132.64s WALL ( 6769 calls) h_psi:vnl : 8.24s CPU 8.68s WALL ( 6769 calls) add_vuspsi : 4.43s CPU 4.52s WALL ( 6769 calls) General routines calbec : 3.79s CPU 4.14s WALL ( 6769 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 118.40s CPU 119.24s WALL ( 581780 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.19s WALL ( 634 calls) Parallel routines fft_scatter : 28.35s CPU 28.43s WALL ( 581803 calls) PWSCF : 3m26.93s CPU 3m47.14s WALL This run was terminated on: 19:52:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=