Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:49:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./AgClO4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 53 30 8 1535 669 103 Max 54 31 9 1538 679 109 Sum 1915 1111 313 55345 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.2468 a.u. unit-cell volume = 559.0553 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.246767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 -0.0062755 0.0088750), wk = 0.0032468 k( 3) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0032468 k( 4) = ( 0.0326087 -0.0188266 0.0266249), wk = 0.0032468 k( 5) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0032468 k( 6) = ( 0.0543478 -0.0313777 0.0443748), wk = 0.0032468 k( 7) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0032468 k( 8) = ( 0.0760870 -0.0439288 0.0621247), wk = 0.0032468 k( 9) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0032468 k( 10) = ( 0.0978261 -0.0564799 0.0798747), wk = 0.0032468 k( 11) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0032468 k( 12) = ( 0.1195652 -0.0690310 0.0976246), wk = 0.0032468 k( 13) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0032468 k( 14) = ( 0.1413043 -0.0815821 0.1153745), wk = 0.0032468 k( 15) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0032468 k( 16) = ( 0.1630435 -0.0941332 0.1331244), wk = 0.0032468 k( 17) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0032468 k( 18) = ( 0.1847826 -0.1066843 0.1508744), wk = 0.0032468 k( 19) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0032468 k( 20) = ( 0.2065217 -0.1192354 0.1686243), wk = 0.0032468 k( 21) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0032468 k( 22) = ( 0.2282609 -0.1317865 0.1863742), wk = 0.0032468 k( 23) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0032468 k( 24) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0032468 k( 25) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0032468 k( 26) = ( 0.2717391 -0.1568887 0.2218741), wk = 0.0032468 k( 27) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0032468 k( 28) = ( 0.2934783 -0.1694398 0.2396240), wk = 0.0032468 k( 29) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0032468 k( 30) = ( 0.3152174 -0.1819908 0.2573739), wk = 0.0032468 k( 31) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0032468 k( 32) = ( 0.3369565 -0.1945419 0.2751238), wk = 0.0032468 k( 33) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0032468 k( 34) = ( 0.3586956 -0.2070930 0.2928738), wk = 0.0032468 k( 35) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0032468 k( 36) = ( 0.3804348 -0.2196441 0.3106237), wk = 0.0032468 k( 37) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0032468 k( 38) = ( 0.4021739 -0.2321952 0.3283736), wk = 0.0032468 k( 39) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0032468 k( 40) = ( 0.4239130 -0.2447463 0.3461235), wk = 0.0032468 k( 41) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0032468 k( 42) = ( 0.4456522 -0.2572974 0.3638735), wk = 0.0032468 k( 43) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0032468 k( 44) = ( 0.4673913 -0.2698485 0.3816234), wk = 0.0032468 k( 45) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0032468 k( 46) = ( 0.4891304 -0.2823996 0.3993733), wk = 0.0032468 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 49) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0032468 k( 50) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0032468 k( 51) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0032468 k( 52) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0032468 k( 53) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0032468 k( 54) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0032468 k( 55) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0032468 k( 56) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0032468 k( 57) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0032468 k( 58) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0032468 k( 59) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0032468 k( 60) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0032468 k( 61) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0032468 k( 62) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0032468 k( 63) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0032468 k( 64) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0032468 k( 65) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0032468 k( 66) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0032468 k( 67) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0032468 k( 68) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0032468 k( 69) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0032468 k( 70) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0032468 k( 71) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 72) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 73) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032468 k( 74) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032468 k( 75) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032468 k( 76) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032468 k( 77) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032468 k( 78) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032468 k( 79) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032468 k( 80) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032468 k( 81) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032468 k( 82) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032468 k( 83) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032468 k( 84) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032468 k( 85) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032468 k( 86) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032468 k( 87) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032468 k( 88) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032468 k( 89) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 90) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 91) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032468 k( 92) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032468 k( 93) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032468 k( 94) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032468 k( 95) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032468 k( 96) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032468 k( 97) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032468 k( 98) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032468 k( 99) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032468 k( 100) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032468 k( 101) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032468 k( 102) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032468 k( 103) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032468 k( 104) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032468 k( 105) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032468 k( 106) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032468 k( 107) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032468 k( 108) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032468 k( 109) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032468 k( 110) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032468 k( 111) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032468 k( 112) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032468 k( 113) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032468 k( 114) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032468 k( 115) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032468 k( 116) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032468 k( 117) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032468 k( 118) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032468 k( 119) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032468 k( 120) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032468 k( 121) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032468 k( 122) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032468 k( 123) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032468 k( 124) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032468 k( 125) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032468 k( 126) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032468 k( 127) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032468 k( 128) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032468 k( 129) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032468 k( 130) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032468 k( 131) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032468 k( 132) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032468 k( 133) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032468 k( 134) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032468 k( 135) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032468 k( 136) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032468 k( 137) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032468 k( 138) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032468 k( 142) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032468 k( 143) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032468 k( 144) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032468 k( 145) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032468 k( 146) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032468 k( 147) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032468 k( 148) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032468 k( 149) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032468 k( 150) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032468 k( 151) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032468 k( 152) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032468 k( 153) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032468 k( 154) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032468 k( 155) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032468 k( 156) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032468 k( 157) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032468 k( 158) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032468 k( 159) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032468 k( 160) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032468 k( 161) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032468 k( 162) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032468 k( 163) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032468 k( 164) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032468 k( 165) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032468 k( 166) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032468 k( 167) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032468 k( 168) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032468 k( 169) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032468 k( 170) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032468 k( 171) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032468 k( 172) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032468 k( 173) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032468 k( 174) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032468 k( 175) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032468 k( 176) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032468 k( 177) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032468 k( 178) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032468 k( 179) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032468 k( 180) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 181) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 182) = ( 0.5044643 0.2757879 0.2114143), wk = 0.0032468 k( 183) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0032468 k( 184) = ( 0.5133929 0.2500133 0.2259946), wk = 0.0032468 k( 185) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0032468 k( 186) = ( 0.5223214 0.2242387 0.2405749), wk = 0.0032468 k( 187) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0032468 k( 188) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0032468 k( 189) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0032468 k( 190) = ( 0.5401786 0.1726896 0.2697355), wk = 0.0032468 k( 191) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0032468 k( 192) = ( 0.5491071 0.1469150 0.2843158), wk = 0.0032468 k( 193) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0032468 k( 194) = ( 0.5580357 0.1211405 0.2988961), wk = 0.0032468 k( 195) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0032468 k( 196) = ( 0.5669643 0.0953659 0.3134764), wk = 0.0032468 k( 197) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0032468 k( 198) = ( 0.5758929 0.0695913 0.3280567), wk = 0.0032468 k( 199) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0032468 k( 200) = ( 0.5848214 0.0438168 0.3426370), wk = 0.0032468 k( 201) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0032468 k( 202) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0032468 k( 203) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0032468 k( 204) = ( 0.6026786 -0.0077324 0.3717975), wk = 0.0032468 k( 205) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0032468 k( 206) = ( 0.6116071 -0.0335069 0.3863778), wk = 0.0032468 k( 207) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0032468 k( 208) = ( 0.6205357 -0.0592815 0.4009581), wk = 0.0032468 k( 209) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 210) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 211) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032468 k( 212) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032468 k( 213) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032468 k( 214) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032468 k( 215) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032468 k( 216) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032468 k( 217) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032468 k( 218) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032468 k( 219) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032468 k( 220) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032468 k( 221) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032468 k( 222) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032468 k( 223) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032468 k( 224) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032468 k( 225) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032468 k( 226) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032468 k( 227) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 228) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0032468 k( 229) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032468 k( 230) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032468 k( 231) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032468 k( 232) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032468 k( 233) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032468 k( 234) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032468 k( 235) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032468 k( 236) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032468 k( 237) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032468 k( 238) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032468 k( 239) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032468 k( 240) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032468 k( 241) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032468 k( 242) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032468 k( 243) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032468 k( 244) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032468 k( 245) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032468 k( 246) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032468 k( 247) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032468 k( 248) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032468 k( 249) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032468 k( 250) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032468 k( 251) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032468 k( 252) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032468 k( 253) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032468 k( 254) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032468 k( 255) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032468 k( 256) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032468 k( 257) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032468 k( 258) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032468 k( 259) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032468 k( 260) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032468 k( 261) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 263) = ( 0.4955357 0.2860977 0.2187044), wk = 0.0032468 k( 264) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0032468 k( 265) = ( 0.4866071 0.2809428 0.2478650), wk = 0.0032468 k( 266) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0032468 k( 267) = ( 0.4776786 0.2757879 0.2770256), wk = 0.0032468 k( 268) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0032468 k( 269) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0032468 k( 270) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0032468 k( 271) = ( 0.4598214 0.2654780 0.3353468), wk = 0.0032468 k( 272) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0032468 k( 273) = ( 0.4508929 0.2603231 0.3645074), wk = 0.0032468 k( 274) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0032468 k( 275) = ( 0.4419643 0.2551682 0.3936680), wk = 0.0032468 k( 276) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0032468 k( 277) = ( 0.4330357 0.2500133 0.4228286), wk = 0.0032468 k( 278) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0032468 k( 279) = ( 0.4241071 0.2448584 0.4519892), wk = 0.0032468 k( 280) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0032468 k( 281) = ( 0.4151786 0.2397035 0.4811498), wk = 0.0032468 k( 282) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0032468 k( 283) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0032468 k( 284) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0032468 k( 285) = ( 0.3973214 0.2293936 0.5394710), wk = 0.0032468 k( 286) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0032468 k( 287) = ( 0.3883929 0.2242387 0.5686316), wk = 0.0032468 k( 288) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0032468 k( 289) = ( 0.3794643 0.2190838 0.5977921), wk = 0.0032468 k( 290) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 291) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 292) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032468 k( 293) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032468 k( 294) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032468 k( 295) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032468 k( 296) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032468 k( 297) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032468 k( 298) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032468 k( 299) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032468 k( 300) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032468 k( 301) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032468 k( 302) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032468 k( 303) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032468 k( 304) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032468 k( 305) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032468 k( 306) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032468 k( 307) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032468 k( 308) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 -0.0000000 0.0108696), wk = 0.0032468 k( 3) = ( 0.0217391 0.0000000 0.0217391), wk = 0.0032468 k( 4) = ( 0.0326087 -0.0000000 0.0326087), wk = 0.0032468 k( 5) = ( 0.0434783 0.0000000 0.0434783), wk = 0.0032468 k( 6) = ( 0.0543478 -0.0000000 0.0543478), wk = 0.0032468 k( 7) = ( 0.0652174 -0.0000000 0.0652174), wk = 0.0032468 k( 8) = ( 0.0760870 -0.0000000 0.0760870), wk = 0.0032468 k( 9) = ( 0.0869565 0.0000000 0.0869565), wk = 0.0032468 k( 10) = ( 0.0978261 -0.0000000 0.0978261), wk = 0.0032468 k( 11) = ( 0.1086957 -0.0000000 0.1086956), wk = 0.0032468 k( 12) = ( 0.1195652 0.0000000 0.1195652), wk = 0.0032468 k( 13) = ( 0.1304348 -0.0000000 0.1304348), wk = 0.0032468 k( 14) = ( 0.1413043 0.0000000 0.1413043), wk = 0.0032468 k( 15) = ( 0.1521739 -0.0000000 0.1521739), wk = 0.0032468 k( 16) = ( 0.1630435 -0.0000000 0.1630435), wk = 0.0032468 k( 17) = ( 0.1739130 0.0000000 0.1739130), wk = 0.0032468 k( 18) = ( 0.1847826 -0.0000000 0.1847826), wk = 0.0032468 k( 19) = ( 0.1956522 -0.0000000 0.1956522), wk = 0.0032468 k( 20) = ( 0.2065217 0.0000000 0.2065217), wk = 0.0032468 k( 21) = ( 0.2173913 -0.0000000 0.2173913), wk = 0.0032468 k( 22) = ( 0.2282609 0.0000000 0.2282609), wk = 0.0032468 k( 23) = ( 0.2391304 0.0000000 0.2391304), wk = 0.0032468 k( 24) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0032468 k( 25) = ( 0.2608696 -0.0000000 0.2608696), wk = 0.0032468 k( 26) = ( 0.2717391 -0.0000000 0.2717391), wk = 0.0032468 k( 27) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0032468 k( 28) = ( 0.2934783 0.0000000 0.2934783), wk = 0.0032468 k( 29) = ( 0.3043478 -0.0000000 0.3043478), wk = 0.0032468 k( 30) = ( 0.3152174 0.0000000 0.3152174), wk = 0.0032468 k( 31) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0032468 k( 32) = ( 0.3369565 -0.0000000 0.3369565), wk = 0.0032468 k( 33) = ( 0.3478261 -0.0000000 0.3478261), wk = 0.0032468 k( 34) = ( 0.3586956 -0.0000000 0.3586956), wk = 0.0032468 k( 35) = ( 0.3695652 -0.0000000 0.3695652), wk = 0.0032468 k( 36) = ( 0.3804348 0.0000000 0.3804348), wk = 0.0032468 k( 37) = ( 0.3913044 0.0000000 0.3913044), wk = 0.0032468 k( 38) = ( 0.4021739 0.0000000 0.4021739), wk = 0.0032468 k( 39) = ( 0.4130435 0.0000000 0.4130435), wk = 0.0032468 k( 40) = ( 0.4239130 0.0000000 0.4239130), wk = 0.0032468 k( 41) = ( 0.4347826 0.0000000 0.4347826), wk = 0.0032468 k( 42) = ( 0.4456522 0.0000000 0.4456522), wk = 0.0032468 k( 43) = ( 0.4565217 0.0000000 0.4565217), wk = 0.0032468 k( 44) = ( 0.4673913 0.0000000 0.4673913), wk = 0.0032468 k( 45) = ( 0.4782609 -0.0000000 0.4782609), wk = 0.0032468 k( 46) = ( 0.4891304 0.0000000 0.4891304), wk = 0.0032468 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 49) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0032468 k( 50) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0032468 k( 51) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0032468 k( 52) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0032468 k( 53) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0032468 k( 54) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0032468 k( 55) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0032468 k( 56) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0032468 k( 57) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0032468 k( 58) = ( 0.5000000 0.1086957 0.6086957), wk = 0.0032468 k( 59) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0032468 k( 60) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0032468 k( 61) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0032468 k( 62) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0032468 k( 63) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0032468 k( 64) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0032468 k( 65) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0032468 k( 66) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0032468 k( 67) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0032468 k( 68) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0032468 k( 69) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0032468 k( 70) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0032468 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 72) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 73) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032468 k( 74) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032468 k( 75) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032468 k( 76) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032468 k( 77) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032468 k( 78) = ( 0.4558823 0.2941176 0.7500000), wk = 0.0032468 k( 79) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032468 k( 80) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032468 k( 81) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032468 k( 82) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032468 k( 83) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0032468 k( 84) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032468 k( 85) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032468 k( 86) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032468 k( 87) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032468 k( 88) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032468 k( 89) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 90) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 91) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032468 k( 92) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032468 k( 93) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032468 k( 94) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032468 k( 95) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032468 k( 96) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032468 k( 97) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032468 k( 98) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032468 k( 99) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032468 k( 100) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032468 k( 101) = ( 0.2908163 0.2908163 0.5816326), wk = 0.0032468 k( 102) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032468 k( 103) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032468 k( 104) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032468 k( 105) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032468 k( 106) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032468 k( 107) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032468 k( 108) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032468 k( 109) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032468 k( 110) = ( 0.2219388 0.2219388 0.4438776), wk = 0.0032468 k( 111) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032468 k( 112) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032468 k( 113) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032468 k( 114) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032468 k( 115) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032468 k( 116) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032468 k( 117) = ( 0.1683673 0.1683673 0.3367347), wk = 0.0032468 k( 118) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032468 k( 119) = ( 0.1530612 0.1530612 0.3061224), wk = 0.0032468 k( 120) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032468 k( 121) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032468 k( 122) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032468 k( 123) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032468 k( 124) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032468 k( 125) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032468 k( 126) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032468 k( 127) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032468 k( 128) = ( 0.0841837 0.0841837 0.1683673), wk = 0.0032468 k( 129) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032468 k( 130) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032468 k( 131) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032468 k( 132) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032468 k( 133) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032468 k( 134) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032468 k( 135) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032468 k( 136) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032468 k( 137) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032468 k( 138) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032468 k( 142) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032468 k( 143) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032468 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032468 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032468 k( 146) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032468 k( 147) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032468 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032468 k( 149) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032468 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032468 k( 151) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032468 k( 152) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032468 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032468 k( 154) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032468 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032468 k( 156) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032468 k( 157) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032468 k( 158) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032468 k( 159) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032468 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 161) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032468 k( 162) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032468 k( 163) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032468 k( 164) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032468 k( 165) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032468 k( 166) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032468 k( 167) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032468 k( 168) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032468 k( 169) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032468 k( 170) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032468 k( 171) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032468 k( 172) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032468 k( 173) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032468 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032468 k( 175) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032468 k( 176) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032468 k( 177) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032468 k( 178) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032468 k( 179) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032468 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 182) = ( 0.5044643 0.4910714 0.5044643), wk = 0.0032468 k( 183) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0032468 k( 184) = ( 0.5133929 0.4732143 0.5133929), wk = 0.0032468 k( 185) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0032468 k( 186) = ( 0.5223214 0.4553571 0.5223214), wk = 0.0032468 k( 187) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0032468 k( 188) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0032468 k( 189) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0032468 k( 190) = ( 0.5401786 0.4196429 0.5401786), wk = 0.0032468 k( 191) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0032468 k( 192) = ( 0.5491071 0.4017857 0.5491071), wk = 0.0032468 k( 193) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0032468 k( 194) = ( 0.5580357 0.3839286 0.5580357), wk = 0.0032468 k( 195) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0032468 k( 196) = ( 0.5669643 0.3660714 0.5669643), wk = 0.0032468 k( 197) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0032468 k( 198) = ( 0.5758929 0.3482143 0.5758929), wk = 0.0032468 k( 199) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0032468 k( 200) = ( 0.5848214 0.3303571 0.5848214), wk = 0.0032468 k( 201) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0032468 k( 202) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0032468 k( 203) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0032468 k( 204) = ( 0.6026786 0.2946429 0.6026786), wk = 0.0032468 k( 205) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0032468 k( 206) = ( 0.6116071 0.2767857 0.6116071), wk = 0.0032468 k( 207) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0032468 k( 208) = ( 0.6205357 0.2589286 0.6205357), wk = 0.0032468 k( 209) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 210) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 211) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032468 k( 212) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032468 k( 213) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032468 k( 214) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032468 k( 215) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032468 k( 216) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032468 k( 217) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032468 k( 218) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032468 k( 219) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032468 k( 220) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032468 k( 221) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0032468 k( 222) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032468 k( 223) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032468 k( 224) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032468 k( 225) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032468 k( 226) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032468 k( 227) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 228) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 229) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032468 k( 230) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032468 k( 231) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032468 k( 232) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032468 k( 233) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032468 k( 234) = ( 0.5000000 0.2954545 0.7045454), wk = 0.0032468 k( 235) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032468 k( 236) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032468 k( 237) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032468 k( 238) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032468 k( 239) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032468 k( 240) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032468 k( 241) = ( 0.5000000 0.3484848 0.6515152), wk = 0.0032468 k( 242) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032468 k( 243) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032468 k( 244) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032468 k( 245) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032468 k( 246) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032468 k( 247) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032468 k( 248) = ( 0.5000000 0.4015151 0.5984848), wk = 0.0032468 k( 249) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032468 k( 250) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032468 k( 251) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032468 k( 252) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032468 k( 253) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032468 k( 254) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032468 k( 255) = ( 0.5000000 0.4545454 0.5454545), wk = 0.0032468 k( 256) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032468 k( 257) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032468 k( 258) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032468 k( 259) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032468 k( 260) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032468 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 263) = ( 0.4955357 0.4955357 0.5089286), wk = 0.0032468 k( 264) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0032468 k( 265) = ( 0.4866071 0.4866071 0.5267857), wk = 0.0032468 k( 266) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0032468 k( 267) = ( 0.4776786 0.4776786 0.5446429), wk = 0.0032468 k( 268) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0032468 k( 269) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0032468 k( 270) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0032468 k( 271) = ( 0.4598214 0.4598214 0.5803571), wk = 0.0032468 k( 272) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0032468 k( 273) = ( 0.4508929 0.4508929 0.5982143), wk = 0.0032468 k( 274) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0032468 k( 275) = ( 0.4419643 0.4419643 0.6160714), wk = 0.0032468 k( 276) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0032468 k( 277) = ( 0.4330357 0.4330357 0.6339286), wk = 0.0032468 k( 278) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0032468 k( 279) = ( 0.4241071 0.4241071 0.6517857), wk = 0.0032468 k( 280) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0032468 k( 281) = ( 0.4151786 0.4151786 0.6696429), wk = 0.0032468 k( 282) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0032468 k( 283) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0032468 k( 284) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0032468 k( 285) = ( 0.3973214 0.3973214 0.7053571), wk = 0.0032468 k( 286) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0032468 k( 287) = ( 0.3883929 0.3883929 0.7232143), wk = 0.0032468 k( 288) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0032468 k( 289) = ( 0.3794643 0.3794643 0.7410714), wk = 0.0032468 k( 290) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 291) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 292) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032468 k( 293) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032468 k( 294) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032468 k( 295) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032468 k( 296) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032468 k( 297) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032468 k( 298) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032468 k( 299) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032468 k( 300) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032468 k( 301) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032468 k( 302) = ( 0.5441177 0.0882353 0.5441176), wk = 0.0032468 k( 303) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032468 k( 304) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032468 k( 305) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0032468 k( 306) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032468 k( 307) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032468 k( 308) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 Dense grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 180, 50) NL pseudopotentials 0.17 Mb ( 90, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 180, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./AgClO4.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 5.3 secs Computing kpt #: 4 total cpu time spent up to now is 6.3 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 total cpu time spent up to now is 7.8 secs Computing kpt #: 7 total cpu time spent up to now is 8.7 secs Computing kpt #: 8 total cpu time spent up to now is 9.3 secs Computing kpt #: 9 total cpu time spent up to now is 10.0 secs Computing kpt #: 10 total cpu time spent up to now is 10.7 secs Computing kpt #: 11 total cpu time spent up to now is 11.5 secs Computing kpt #: 12 total cpu time spent up to now is 12.2 secs Computing kpt #: 13 total cpu time spent up to now is 12.9 secs Computing kpt #: 14 total cpu time spent up to now is 13.5 secs Computing kpt #: 15 total cpu time spent up to now is 14.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.9 secs Computing kpt #: 17 total cpu time spent up to now is 15.6 secs Computing kpt #: 18 total cpu time spent up to now is 16.3 secs Computing kpt #: 19 total cpu time spent up to now is 16.9 secs Computing kpt #: 20 total cpu time spent up to now is 17.6 secs Computing kpt #: 21 total cpu time spent up to now is 18.2 secs Computing kpt #: 22 total cpu time spent up to now is 18.9 secs Computing kpt #: 23 total cpu time spent up to now is 19.5 secs Computing kpt #: 24 total cpu time spent up to now is 20.3 secs Computing kpt #: 25 total cpu time spent up to now is 20.9 secs Computing kpt #: 26 total cpu time spent up to now is 21.6 secs Computing kpt #: 27 total cpu time spent up to now is 22.3 secs Computing kpt #: 28 total cpu time spent up to now is 22.9 secs Computing kpt #: 29 total cpu time spent up to now is 23.6 secs Computing kpt #: 30 total cpu time spent up to now is 24.3 secs Computing kpt #: 31 total cpu time spent up to now is 24.9 secs Computing kpt #: 32 total cpu time spent up to now is 25.6 secs Computing kpt #: 33 total cpu time spent up to now is 26.3 secs Computing kpt #: 34 total cpu time spent up to now is 27.0 secs Computing kpt #: 35 total cpu time spent up to now is 27.7 secs Computing kpt #: 36 total cpu time spent up to now is 28.3 secs Computing kpt #: 37 total cpu time spent up to now is 28.9 secs Computing kpt #: 38 total cpu time spent up to now is 29.6 secs Computing kpt #: 39 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 31.3 secs Computing kpt #: 40 total cpu time spent up to now is 31.9 secs Computing kpt #: 41 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 33.5 secs Computing kpt #: 42 total cpu time spent up to now is 34.3 secs Computing kpt #: 43 total cpu time spent up to now is 34.9 secs Computing kpt #: 44 total cpu time spent up to now is 35.7 secs Computing kpt #: 45 total cpu time spent up to now is 36.4 secs Computing kpt #: 46 total cpu time spent up to now is 37.2 secs Computing kpt #: 47 total cpu time spent up to now is 37.8 secs Computing kpt #: 48 total cpu time spent up to now is 38.6 secs Computing kpt #: 49 total cpu time spent up to now is 39.7 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 41.3 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 43.1 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.7 secs Computing kpt #: 53 total cpu time spent up to now is 45.7 secs Computing kpt #: 54 total cpu time spent up to now is 46.6 secs Computing kpt #: 55 total cpu time spent up to now is 47.5 secs Computing kpt #: 56 total cpu time spent up to now is 48.4 secs Computing kpt #: 57 total cpu time spent up to now is 49.2 secs Computing kpt #: 58 total cpu time spent up to now is 50.1 secs Computing kpt #: 59 total cpu time spent up to now is 51.1 secs Computing kpt #: 60 total cpu time spent up to now is 52.0 secs Computing kpt #: 61 total cpu time spent up to now is 52.8 secs Computing kpt #: 62 total cpu time spent up to now is 53.7 secs Computing kpt #: 63 total cpu time spent up to now is 54.6 secs Computing kpt #: 64 total cpu time spent up to now is 55.5 secs Computing kpt #: 65 total cpu time spent up to now is 56.4 secs Computing kpt #: 66 total cpu time spent up to now is 57.3 secs Computing kpt #: 67 total cpu time spent up to now is 58.0 secs Computing kpt #: 68 total cpu time spent up to now is 58.8 secs Computing kpt #: 69 total cpu time spent up to now is 59.6 secs Computing kpt #: 70 total cpu time spent up to now is 60.3 secs Computing kpt #: 71 total cpu time spent up to now is 61.0 secs Computing kpt #: 72 total cpu time spent up to now is 61.7 secs Computing kpt #: 73 total cpu time spent up to now is 62.5 secs Computing kpt #: 74 total cpu time spent up to now is 63.2 secs Computing kpt #: 75 total cpu time spent up to now is 64.0 secs Computing kpt #: 76 total cpu time spent up to now is 64.8 secs Computing kpt #: 77 total cpu time spent up to now is 65.6 secs Computing kpt #: 78 total cpu time spent up to now is 66.4 secs Computing kpt #: 79 total cpu time spent up to now is 67.3 secs Computing kpt #: 80 total cpu time spent up to now is 68.2 secs Computing kpt #: 81 total cpu time spent up to now is 69.1 secs Computing kpt #: 82 total cpu time spent up to now is 69.9 secs Computing kpt #: 83 total cpu time spent up to now is 70.8 secs Computing kpt #: 84 total cpu time spent up to now is 71.7 secs Computing kpt #: 85 total cpu time spent up to now is 72.7 secs Computing kpt #: 86 total cpu time spent up to now is 73.6 secs Computing kpt #: 87 total cpu time spent up to now is 74.5 secs Computing kpt #: 88 total cpu time spent up to now is 75.5 secs Computing kpt #: 89 total cpu time spent up to now is 76.4 secs Computing kpt #: 90 total cpu time spent up to now is 77.3 secs Computing kpt #: 91 total cpu time spent up to now is 78.2 secs Computing kpt #: 92 total cpu time spent up to now is 79.1 secs Computing kpt #: 93 total cpu time spent up to now is 80.1 secs Computing kpt #: 94 total cpu time spent up to now is 81.0 secs Computing kpt #: 95 total cpu time spent up to now is 81.9 secs Computing kpt #: 96 total cpu time spent up to now is 82.8 secs Computing kpt #: 97 total cpu time spent up to now is 83.7 secs Computing kpt #: 98 total cpu time spent up to now is 84.6 secs Computing kpt #: 99 total cpu time spent up to now is 85.5 secs Computing kpt #: 100 total cpu time spent up to now is 86.4 secs Computing kpt #: 101 total cpu time spent up to now is 87.4 secs Computing kpt #: 102 total cpu time spent up to now is 88.4 secs Computing kpt #: 103 total cpu time spent up to now is 89.3 secs Computing kpt #: 104 total cpu time spent up to now is 90.3 secs Computing kpt #: 105 total cpu time spent up to now is 91.2 secs Computing kpt #: 106 total cpu time spent up to now is 92.0 secs Computing kpt #: 107 total cpu time spent up to now is 92.7 secs Computing kpt #: 108 total cpu time spent up to now is 93.4 secs Computing kpt #: 109 total cpu time spent up to now is 94.1 secs Computing kpt #: 110 total cpu time spent up to now is 94.8 secs Computing kpt #: 111 total cpu time spent up to now is 95.5 secs Computing kpt #: 112 total cpu time spent up to now is 96.3 secs Computing kpt #: 113 total cpu time spent up to now is 97.0 secs Computing kpt #: 114 total cpu time spent up to now is 97.7 secs Computing kpt #: 115 total cpu time spent up to now is 98.4 secs Computing kpt #: 116 total cpu time spent up to now is 99.1 secs Computing kpt #: 117 total cpu time spent up to now is 99.8 secs Computing kpt #: 118 total cpu time spent up to now is 100.5 secs Computing kpt #: 119 total cpu time spent up to now is 101.1 secs Computing kpt #: 120 total cpu time spent up to now is 101.8 secs Computing kpt #: 121 total cpu time spent up to now is 102.5 secs Computing kpt #: 122 total cpu time spent up to now is 103.1 secs Computing kpt #: 123 total cpu time spent up to now is 104.0 secs Computing kpt #: 124 total cpu time spent up to now is 104.7 secs Computing kpt #: 125 total cpu time spent up to now is 105.3 secs Computing kpt #: 126 total cpu time spent up to now is 106.0 secs Computing kpt #: 127 total cpu time spent up to now is 106.7 secs Computing kpt #: 128 total cpu time spent up to now is 107.4 secs Computing kpt #: 129 total cpu time spent up to now is 108.0 secs Computing kpt #: 130 total cpu time spent up to now is 108.7 secs Computing kpt #: 131 total cpu time spent up to now is 109.5 secs Computing kpt #: 132 total cpu time spent up to now is 110.1 secs Computing kpt #: 133 total cpu time spent up to now is 110.9 secs Computing kpt #: 134 total cpu time spent up to now is 111.5 secs Computing kpt #: 135 total cpu time spent up to now is 112.3 secs Computing kpt #: 136 total cpu time spent up to now is 113.2 secs Computing kpt #: 137 total cpu time spent up to now is 114.1 secs Computing kpt #: 138 total cpu time spent up to now is 114.9 secs Computing kpt #: 139 total cpu time spent up to now is 115.8 secs Computing kpt #: 140 total cpu time spent up to now is 116.7 secs Computing kpt #: 141 total cpu time spent up to now is 117.8 secs Computing kpt #: 142 total cpu time spent up to now is 118.7 secs Computing kpt #: 143 total cpu time spent up to now is 119.5 secs Computing kpt #: 144 total cpu time spent up to now is 120.4 secs Computing kpt #: 145 total cpu time spent up to now is 121.1 secs Computing kpt #: 146 total cpu time spent up to now is 122.0 secs Computing kpt #: 147 total cpu time spent up to now is 122.7 secs Computing kpt #: 148 total cpu time spent up to now is 123.4 secs Computing kpt #: 149 total cpu time spent up to now is 124.1 secs Computing kpt #: 150 total cpu time spent up to now is 124.8 secs Computing kpt #: 151 total cpu time spent up to now is 125.5 secs Computing kpt #: 152 total cpu time spent up to now is 126.4 secs Computing kpt #: 153 total cpu time spent up to now is 127.1 secs Computing kpt #: 154 total cpu time spent up to now is 127.8 secs Computing kpt #: 155 total cpu time spent up to now is 128.5 secs Computing kpt #: 156 total cpu time spent up to now is 129.1 secs Computing kpt #: 157 total cpu time spent up to now is 129.7 secs Computing kpt #: 158 total cpu time spent up to now is 130.4 secs Computing kpt #: 159 total cpu time spent up to now is 131.1 secs Computing kpt #: 160 total cpu time spent up to now is 131.7 secs Computing kpt #: 161 total cpu time spent up to now is 132.4 secs Computing kpt #: 162 total cpu time spent up to now is 133.1 secs Computing kpt #: 163 total cpu time spent up to now is 133.7 secs Computing kpt #: 164 total cpu time spent up to now is 134.6 secs Computing kpt #: 165 total cpu time spent up to now is 135.3 secs Computing kpt #: 166 total cpu time spent up to now is 136.0 secs Computing kpt #: 167 total cpu time spent up to now is 136.7 secs Computing kpt #: 168 total cpu time spent up to now is 137.6 secs Computing kpt #: 169 total cpu time spent up to now is 138.6 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.2 secs Computing kpt #: 171 total cpu time spent up to now is 140.9 secs Computing kpt #: 172 total cpu time spent up to now is 141.5 secs Computing kpt #: 173 total cpu time spent up to now is 142.5 secs Computing kpt #: 174 total cpu time spent up to now is 143.5 secs Computing kpt #: 175 total cpu time spent up to now is 144.4 secs Computing kpt #: 176 total cpu time spent up to now is 145.3 secs Computing kpt #: 177 total cpu time spent up to now is 146.2 secs Computing kpt #: 178 total cpu time spent up to now is 147.1 secs Computing kpt #: 179 total cpu time spent up to now is 147.9 secs Computing kpt #: 180 total cpu time spent up to now is 148.9 secs Computing kpt #: 181 total cpu time spent up to now is 149.7 secs Computing kpt #: 182 total cpu time spent up to now is 150.6 secs Computing kpt #: 183 total cpu time spent up to now is 151.5 secs Computing kpt #: 184 total cpu time spent up to now is 152.5 secs Computing kpt #: 185 total cpu time spent up to now is 153.4 secs Computing kpt #: 186 total cpu time spent up to now is 154.4 secs Computing kpt #: 187 total cpu time spent up to now is 155.3 secs Computing kpt #: 188 total cpu time spent up to now is 156.1 secs Computing kpt #: 189 total cpu time spent up to now is 157.1 secs Computing kpt #: 190 total cpu time spent up to now is 158.0 secs Computing kpt #: 191 total cpu time spent up to now is 158.9 secs Computing kpt #: 192 total cpu time spent up to now is 159.8 secs Computing kpt #: 193 total cpu time spent up to now is 160.7 secs Computing kpt #: 194 total cpu time spent up to now is 161.6 secs Computing kpt #: 195 total cpu time spent up to now is 162.6 secs Computing kpt #: 196 total cpu time spent up to now is 163.5 secs Computing kpt #: 197 total cpu time spent up to now is 164.4 secs Computing kpt #: 198 total cpu time spent up to now is 165.3 secs Computing kpt #: 199 total cpu time spent up to now is 166.2 secs Computing kpt #: 200 total cpu time spent up to now is 167.1 secs Computing kpt #: 201 total cpu time spent up to now is 168.0 secs Computing kpt #: 202 total cpu time spent up to now is 168.9 secs Computing kpt #: 203 total cpu time spent up to now is 169.8 secs Computing kpt #: 204 total cpu time spent up to now is 170.7 secs Computing kpt #: 205 total cpu time spent up to now is 171.6 secs Computing kpt #: 206 total cpu time spent up to now is 172.6 secs Computing kpt #: 207 total cpu time spent up to now is 173.6 secs Computing kpt #: 208 total cpu time spent up to now is 174.5 secs Computing kpt #: 209 total cpu time spent up to now is 175.4 secs Computing kpt #: 210 total cpu time spent up to now is 176.3 secs Computing kpt #: 211 total cpu time spent up to now is 177.2 secs Computing kpt #: 212 total cpu time spent up to now is 178.1 secs Computing kpt #: 213 total cpu time spent up to now is 179.0 secs Computing kpt #: 214 total cpu time spent up to now is 180.0 secs Computing kpt #: 215 total cpu time spent up to now is 180.9 secs Computing kpt #: 216 total cpu time spent up to now is 181.8 secs Computing kpt #: 217 total cpu time spent up to now is 182.7 secs Computing kpt #: 218 total cpu time spent up to now is 183.6 secs Computing kpt #: 219 total cpu time spent up to now is 184.6 secs Computing kpt #: 220 total cpu time spent up to now is 185.5 secs Computing kpt #: 221 total cpu time spent up to now is 186.4 secs Computing kpt #: 222 total cpu time spent up to now is 187.3 secs Computing kpt #: 223 total cpu time spent up to now is 188.5 secs Computing kpt #: 224 total cpu time spent up to now is 189.3 secs Computing kpt #: 225 total cpu time spent up to now is 190.0 secs Computing kpt #: 226 total cpu time spent up to now is 190.7 secs Computing kpt #: 227 total cpu time spent up to now is 191.7 secs Computing kpt #: 228 total cpu time spent up to now is 192.4 secs Computing kpt #: 229 total cpu time spent up to now is 193.1 secs Computing kpt #: 230 total cpu time spent up to now is 193.8 secs Computing kpt #: 231 total cpu time spent up to now is 194.6 secs Computing kpt #: 232 total cpu time spent up to now is 195.4 secs Computing kpt #: 233 total cpu time spent up to now is 196.2 secs Computing kpt #: 234 total cpu time spent up to now is 197.1 secs Computing kpt #: 235 total cpu time spent up to now is 197.9 secs Computing kpt #: 236 total cpu time spent up to now is 198.8 secs Computing kpt #: 237 total cpu time spent up to now is 199.8 secs Computing kpt #: 238 total cpu time spent up to now is 200.7 secs Computing kpt #: 239 total cpu time spent up to now is 201.5 secs Computing kpt #: 240 total cpu time spent up to now is 202.4 secs Computing kpt #: 241 total cpu time spent up to now is 203.2 secs Computing kpt #: 242 total cpu time spent up to now is 204.1 secs Computing kpt #: 243 total cpu time spent up to now is 205.0 secs Computing kpt #: 244 total cpu time spent up to now is 205.9 secs Computing kpt #: 245 total cpu time spent up to now is 206.8 secs Computing kpt #: 246 total cpu time spent up to now is 207.7 secs Computing kpt #: 247 total cpu time spent up to now is 208.6 secs Computing kpt #: 248 total cpu time spent up to now is 209.5 secs Computing kpt #: 249 total cpu time spent up to now is 210.4 secs Computing kpt #: 250 total cpu time spent up to now is 211.3 secs Computing kpt #: 251 total cpu time spent up to now is 212.2 secs Computing kpt #: 252 total cpu time spent up to now is 213.2 secs Computing kpt #: 253 total cpu time spent up to now is 214.1 secs Computing kpt #: 254 total cpu time spent up to now is 215.0 secs Computing kpt #: 255 total cpu time spent up to now is 215.9 secs Computing kpt #: 256 total cpu time spent up to now is 216.7 secs Computing kpt #: 257 total cpu time spent up to now is 217.6 secs Computing kpt #: 258 total cpu time spent up to now is 218.6 secs Computing kpt #: 259 total cpu time spent up to now is 219.6 secs Computing kpt #: 260 total cpu time spent up to now is 220.5 secs Computing kpt #: 261 total cpu time spent up to now is 221.4 secs Computing kpt #: 262 total cpu time spent up to now is 222.4 secs Computing kpt #: 263 total cpu time spent up to now is 223.3 secs Computing kpt #: 264 total cpu time spent up to now is 224.2 secs Computing kpt #: 265 total cpu time spent up to now is 225.1 secs Computing kpt #: 266 total cpu time spent up to now is 226.0 secs Computing kpt #: 267 total cpu time spent up to now is 226.9 secs Computing kpt #: 268 total cpu time spent up to now is 227.8 secs Computing kpt #: 269 total cpu time spent up to now is 228.8 secs Computing kpt #: 270 total cpu time spent up to now is 229.7 secs Computing kpt #: 271 total cpu time spent up to now is 230.6 secs Computing kpt #: 272 total cpu time spent up to now is 231.6 secs Computing kpt #: 273 total cpu time spent up to now is 232.4 secs Computing kpt #: 274 total cpu time spent up to now is 233.3 secs Computing kpt #: 275 total cpu time spent up to now is 234.3 secs Computing kpt #: 276 total cpu time spent up to now is 235.2 secs Computing kpt #: 277 total cpu time spent up to now is 236.1 secs Computing kpt #: 278 total cpu time spent up to now is 237.0 secs Computing kpt #: 279 total cpu time spent up to now is 238.0 secs Computing kpt #: 280 total cpu time spent up to now is 238.9 secs Computing kpt #: 281 total cpu time spent up to now is 239.8 secs Computing kpt #: 282 total cpu time spent up to now is 240.7 secs Computing kpt #: 283 total cpu time spent up to now is 241.6 secs Computing kpt #: 284 total cpu time spent up to now is 242.5 secs Computing kpt #: 285 total cpu time spent up to now is 243.4 secs Computing kpt #: 286 total cpu time spent up to now is 244.3 secs Computing kpt #: 287 total cpu time spent up to now is 245.2 secs Computing kpt #: 288 total cpu time spent up to now is 246.1 secs Computing kpt #: 289 total cpu time spent up to now is 247.0 secs Computing kpt #: 290 total cpu time spent up to now is 247.9 secs Computing kpt #: 291 total cpu time spent up to now is 248.8 secs Computing kpt #: 292 total cpu time spent up to now is 249.8 secs Computing kpt #: 293 total cpu time spent up to now is 250.7 secs Computing kpt #: 294 total cpu time spent up to now is 251.6 secs Computing kpt #: 295 total cpu time spent up to now is 252.5 secs Computing kpt #: 296 total cpu time spent up to now is 253.5 secs Computing kpt #: 297 total cpu time spent up to now is 254.4 secs Computing kpt #: 298 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 256.1 secs Computing kpt #: 299 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 257.8 secs Computing kpt #: 300 total cpu time spent up to now is 258.8 secs Computing kpt #: 301 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 260.8 secs Computing kpt #: 302 total cpu time spent up to now is 261.7 secs Computing kpt #: 303 total cpu time spent up to now is 262.6 secs Computing kpt #: 304 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 264.3 secs Computing kpt #: 305 total cpu time spent up to now is 265.7 secs Computing kpt #: 306 total cpu time spent up to now is 266.5 secs Computing kpt #: 307 total cpu time spent up to now is 267.2 secs Computing kpt #: 308 total cpu time spent up to now is 267.9 secs ethr = 2.38E-08, avg # of iterations = 35.7 total cpu time spent up to now is 267.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -21.2456 -21.2456 -15.2399 -15.2399 -15.2127 -15.2127 -15.2126 -15.2126 -7.8824 -7.8824 -3.2733 -3.2733 -3.2301 -3.2301 -3.2301 -3.2301 0.4185 0.4185 0.4185 0.4185 2.0722 2.0722 2.0787 2.0787 2.0787 2.0787 3.0134 3.0134 3.0134 3.0134 3.4196 3.4196 3.6895 3.6895 3.6895 3.6895 4.0520 4.0520 4.0722 4.0722 4.0722 4.0722 6.5028 6.5028 8.0161 8.0161 9.7210 9.7210 9.8173 9.8173 k = 0.0109-0.0063 0.0089 ( 3083 PWs) bands (ev): -21.2455 -21.2455 -15.2401 -15.2401 -15.2130 -15.2130 -15.2127 -15.2127 -7.8809 -7.8809 -3.2731 -3.2731 -3.2303 -3.2303 -3.2293 -3.2293 0.4187 0.4187 0.4192 0.4192 2.0704 2.0704 2.0761 2.0762 2.0784 2.0784 3.0091 3.0091 3.0162 3.0162 3.4186 3.4186 3.6863 3.6863 3.6917 3.6917 4.0517 4.0517 4.0715 4.0715 4.0721 4.0721 6.5055 6.5055 8.0183 8.0183 9.7223 9.7223 9.8183 9.8186 k = 0.0217-0.0126 0.0177 ( 3059 PWs) bands (ev): -21.2452 -21.2452 -15.2407 -15.2407 -15.2141 -15.2141 -15.2128 -15.2128 -7.8762 -7.8762 -3.2725 -3.2725 -3.2309 -3.2309 -3.2271 -3.2271 0.4194 0.4194 0.4211 0.4211 2.0634 2.0634 2.0720 2.0720 2.0762 2.0762 3.0038 3.0038 3.0178 3.0178 3.4159 3.4159 3.6823 3.6823 3.6931 3.6931 4.0504 4.0504 4.0699 4.0699 4.0715 4.0715 6.5135 6.5135 8.0250 8.0250 9.7265 9.7265 9.8213 9.8213 k = 0.0326-0.0188 0.0266 ( 3051 PWs) bands (ev): -21.2446 -21.2446 -15.2419 -15.2419 -15.2158 -15.2158 -15.2130 -15.2130 -7.8683 -7.8683 -3.2722 -3.2722 -3.2314 -3.2314 -3.2233 -3.2233 0.4205 0.4205 0.4243 0.4243 2.0495 2.0495 2.0672 2.0672 2.0724 2.0724 2.9973 2.9973 3.0178 3.0178 3.4113 3.4113 3.6773 3.6773 3.6937 3.6937 4.0478 4.0478 4.0676 4.0676 4.0705 4.0706 6.5268 6.5268 8.0362 8.0362 9.7332 9.7332 9.8265 9.8265 k = 0.0435-0.0251 0.0355 ( 3051 PWs) bands (ev): -21.2439 -21.2439 -15.2437 -15.2437 -15.2180 -15.2180 -15.2133 -15.2133 -7.8573 -7.8573 -3.2729 -3.2729 -3.2310 -3.2310 -3.2181 -3.2181 0.4220 0.4220 0.4288 0.4288 2.0297 2.0297 2.0612 2.0612 2.0670 2.0670 2.9896 2.9896 3.0165 3.0165 3.4049 3.4049 3.6712 3.6712 3.6933 3.6933 4.0432 4.0432 4.0652 4.0652 4.0692 4.0692 6.5452 6.5452 8.0517 8.0517 9.7423 9.7423 9.8339 9.8339 k = 0.0543-0.0314 0.0444 ( 3055 PWs) bands (ev): -21.2430 -21.2430 -15.2463 -15.2463 -15.2205 -15.2205 -15.2137 -15.2137 -7.8433 -7.8433 -3.2756 -3.2756 -3.2286 -3.2286 -3.2115 -3.2115 0.4239 0.4239 0.4344 0.4344 2.0043 2.0043 2.0535 2.0535 2.0600 2.0600 2.9811 2.9811 3.0137 3.0137 3.3970 3.3970 3.6640 3.6640 3.6922 3.6922 4.0364 4.0364 4.0630 4.0630 4.0674 4.0674 6.5685 6.5685 8.0716 8.0716 9.7535 9.7535 9.8437 9.8437 k = 0.0652-0.0377 0.0532 ( 3051 PWs) bands (ev): -21.2418 -21.2418 -15.2500 -15.2500 -15.2231 -15.2231 -15.2142 -15.2142 -7.8262 -7.8262 -3.2808 -3.2808 -3.2237 -3.2237 -3.2033 -3.2033 0.4261 0.4261 0.4414 0.4414 1.9738 1.9738 2.0442 2.0442 2.0513 2.0513 2.9719 2.9719 3.0098 3.0098 3.3877 3.3877 3.6559 3.6559 3.6904 3.6904 4.0272 4.0272 4.0610 4.0610 4.0653 4.0653 6.5965 6.5965 8.0957 8.0957 9.7665 9.7665 9.8563 9.8563 k = 0.0761-0.0439 0.0621 ( 3051 PWs) bands (ev): -21.2405 -21.2405 -15.2548 -15.2548 -15.2254 -15.2254 -15.2147 -15.2147 -7.8061 -7.8061 -3.2886 -3.2886 -3.2165 -3.2165 -3.1938 -3.1938 0.4286 0.4286 0.4496 0.4496 1.9384 1.9384 2.0332 2.0332 2.0410 2.0410 2.9619 2.9620 3.0047 3.0047 3.3772 3.3772 3.6465 3.6465 3.6880 3.6880 4.0159 4.0159 4.0588 4.0588 4.0629 4.0630 6.6290 6.6290 8.1239 8.1239 9.7809 9.7809 9.8719 9.8719 k = 0.0870-0.0502 0.0710 ( 3051 PWs) bands (ev): -21.2390 -21.2390 -15.2610 -15.2610 -15.2276 -15.2276 -15.2153 -15.2153 -7.7831 -7.7831 -3.2986 -3.2986 -3.2071 -3.2071 -3.1828 -3.1828 0.4313 0.4313 0.4590 0.4590 1.8985 1.8985 2.0205 2.0205 2.0290 2.0290 2.9514 2.9514 2.9986 2.9986 3.3657 3.3657 3.6361 3.6361 3.6849 3.6849 4.0028 4.0028 4.0559 4.0559 4.0606 4.0606 6.6657 6.6657 8.1562 8.1562 9.7962 9.7962 9.8908 9.8908 k = 0.0978-0.0565 0.0799 ( 3043 PWs) bands (ev): -21.2372 -21.2372 -15.2683 -15.2683 -15.2294 -15.2294 -15.2160 -15.2160 -7.7572 -7.7572 -3.3106 -3.3106 -3.1959 -3.1959 -3.1705 -3.1705 0.4342 0.4342 0.4696 0.4696 1.8544 1.8544 2.0061 2.0061 2.0153 2.0153 2.9405 2.9405 2.9917 2.9917 3.3535 3.3535 3.6245 3.6246 3.6813 3.6813 3.9879 3.9879 4.0522 4.0522 4.0583 4.0583 6.7064 6.7064 8.1923 8.1923 9.8121 9.8121 9.9131 9.9131 k = 0.1087-0.0628 0.0887 ( 3043 PWs) bands (ev): -21.2354 -21.2354 -15.2767 -15.2767 -15.2311 -15.2311 -15.2168 -15.2168 -7.7285 -7.7285 -3.3245 -3.3245 -3.1831 -3.1831 -3.1568 -3.1568 0.4372 0.4372 0.4814 0.4814 1.8066 1.8066 1.9898 1.9898 1.9999 1.9999 2.9290 2.9290 2.9841 2.9842 3.3407 3.3407 3.6119 3.6120 3.6771 3.6771 3.9715 3.9715 4.0477 4.0477 4.0557 4.0557 6.7507 6.7507 8.2322 8.2322 9.8285 9.8285 9.9389 9.9389 k = 0.1196-0.0690 0.0976 ( 3035 PWs) bands (ev): -21.2333 -21.2333 -15.2861 -15.2861 -15.2326 -15.2326 -15.2176 -15.2176 -7.6970 -7.6970 -3.3401 -3.3401 -3.1687 -3.1687 -3.1419 -3.1419 0.4402 0.4402 0.4944 0.4944 1.7554 1.7555 1.9718 1.9718 1.9826 1.9826 2.9172 2.9172 2.9762 2.9762 3.3275 3.3275 3.5983 3.5984 3.6723 3.6723 3.9537 3.9537 4.0424 4.0424 4.0529 4.0529 6.7985 6.7985 8.2756 8.2756 9.8453 9.8453 9.9679 9.9679 k = 0.1304-0.0753 0.1065 ( 3027 PWs) bands (ev): -21.2311 -21.2311 -15.2964 -15.2964 -15.2340 -15.2340 -15.2185 -15.2185 -7.6628 -7.6628 -3.3573 -3.3573 -3.1530 -3.1530 -3.1256 -3.1256 0.4431 0.4431 0.5085 0.5085 1.7015 1.7015 1.9521 1.9521 1.9636 1.9636 2.9051 2.9051 2.9679 2.9679 3.3142 3.3142 3.5838 3.5838 3.6669 3.6669 3.9348 3.9348 4.0365 4.0365 4.0496 4.0496 6.8493 6.8493 8.3223 8.3223 9.8625 9.8625 10.0000 10.0000 k = 0.1413-0.0816 0.1154 ( 3030 PWs) bands (ev): -21.2287 -21.2287 -15.3075 -15.3075 -15.2353 -15.2353 -15.2194 -15.2194 -7.6261 -7.6261 -3.3762 -3.3762 -3.1360 -3.1360 -3.1082 -3.1082 0.4459 0.4459 0.5237 0.5237 1.6450 1.6450 1.9305 1.9305 1.9428 1.9428 2.8926 2.8926 2.9593 2.9593 3.3008 3.3008 3.5685 3.5685 3.6606 3.6606 3.9149 3.9149 4.0300 4.0300 4.0458 4.0458 6.9031 6.9031 8.3720 8.3720 9.8802 9.8802 10.0348 10.0348 k = 0.1522-0.0879 0.1242 ( 3026 PWs) bands (ev): -21.2262 -21.2262 -15.3193 -15.3193 -15.2366 -15.2366 -15.2204 -15.2204 -7.5869 -7.5869 -3.3966 -3.3966 -3.1178 -3.1178 -3.0896 -3.0896 0.4485 0.4485 0.5401 0.5401 1.5866 1.5866 1.9072 1.9072 1.9202 1.9202 2.8800 2.8800 2.9507 2.9508 3.2876 3.2876 3.5523 3.5523 3.6534 3.6534 3.8944 3.8944 4.0228 4.0228 4.0415 4.0415 6.9595 6.9595 8.4247 8.4247 9.8984 9.8984 10.0721 10.0721 k = 0.1630-0.0941 0.1331 ( 3018 PWs) bands (ev): -21.2236 -21.2236 -15.3316 -15.3316 -15.2379 -15.2379 -15.2215 -15.2215 -7.5453 -7.5453 -3.4186 -3.4186 -3.0984 -3.0984 -3.0699 -3.0699 0.4507 0.4507 0.5575 0.5575 1.5266 1.5266 1.8822 1.8822 1.8959 1.8959 2.8672 2.8672 2.9422 2.9422 3.2746 3.2746 3.5357 3.5357 3.6450 3.6450 3.8736 3.8736 4.0151 4.0151 4.0367 4.0368 7.0183 7.0183 8.4799 8.4799 9.9172 9.9172 10.1116 10.1116 k = 0.1739-0.1004 0.1420 ( 3018 PWs) bands (ev): -21.2209 -21.2209 -15.3445 -15.3445 -15.2392 -15.2392 -15.2226 -15.2226 -7.5014 -7.5014 -3.4422 -3.4422 -3.0780 -3.0779 -3.0491 -3.0491 0.4526 0.4526 0.5759 0.5759 1.4655 1.4655 1.8555 1.8556 1.8699 1.8699 2.8544 2.8544 2.9337 2.9337 3.2620 3.2620 3.5185 3.5185 3.6352 3.6352 3.8529 3.8529 4.0068 4.0068 4.0314 4.0314 7.0795 7.0795 8.5376 8.5376 9.9366 9.9366 10.1529 10.1529 k = 0.1848-0.1067 0.1509 ( 3026 PWs) bands (ev): -21.2181 -21.2181 -15.3578 -15.3578 -15.2405 -15.2405 -15.2237 -15.2237 -7.4553 -7.4553 -3.4673 -3.4673 -3.0565 -3.0565 -3.0274 -3.0274 0.4540 0.4540 0.5953 0.5953 1.4036 1.4036 1.8273 1.8273 1.8422 1.8422 2.8415 2.8415 2.9254 2.9254 3.2499 3.2499 3.5009 3.5010 3.6236 3.6236 3.8326 3.8326 3.9980 3.9980 4.0256 4.0256 7.1426 7.1426 8.5972 8.5972 9.9564 9.9564 10.1959 10.1959 k = 0.1957-0.1130 0.1597 ( 3018 PWs) bands (ev): -21.2151 -21.2151 -15.3714 -15.3714 -15.2418 -15.2418 -15.2249 -15.2249 -7.4072 -7.4072 -3.4940 -3.4940 -3.0341 -3.0341 -3.0047 -3.0047 0.4548 0.4548 0.6156 0.6156 1.3414 1.3414 1.7976 1.7976 1.8130 1.8130 2.8288 2.8288 2.9174 2.9174 3.2384 3.2384 3.4832 3.4832 3.6098 3.6098 3.8134 3.8135 3.9888 3.9888 4.0193 4.0193 7.2077 7.2077 8.6587 8.6587 9.9768 9.9768 10.2402 10.2402 k = 0.2065-0.1192 0.1686 ( 3018 PWs) bands (ev): -21.2121 -21.2121 -15.3853 -15.3853 -15.2431 -15.2431 -15.2261 -15.2261 -7.3571 -7.3571 -3.5222 -3.5222 -3.0109 -3.0109 -2.9812 -2.9812 0.4551 0.4551 0.6368 0.6368 1.2792 1.2792 1.7665 1.7665 1.7823 1.7823 2.8163 2.8163 2.9095 2.9095 3.2274 3.2274 3.4653 3.4653 3.5934 3.5934 3.7957 3.7957 3.9792 3.9792 4.0125 4.0126 7.2745 7.2745 8.7217 8.7217 9.9975 9.9975 10.2857 10.2857 k = 0.2174-0.1255 0.1775 ( 3034 PWs) bands (ev): -21.2091 -21.2091 -15.3995 -15.3995 -15.2445 -15.2445 -15.2273 -15.2273 -7.3052 -7.3052 -3.5519 -3.5519 -2.9869 -2.9869 -2.9570 -2.9570 0.4546 0.4546 0.6589 0.6589 1.2174 1.2174 1.7341 1.7341 1.7503 1.7503 2.8039 2.8039 2.9019 2.9019 3.2170 3.2170 3.4474 3.4474 3.5744 3.5744 3.7797 3.7797 3.9691 3.9691 4.0054 4.0054 7.3429 7.3429 8.7858 8.7858 10.0185 10.0185 10.3320 10.3320 k = 0.2283-0.1318 0.1864 ( 3042 PWs) bands (ev): -21.2060 -21.2060 -15.4138 -15.4138 -15.2458 -15.2458 -15.2285 -15.2285 -7.2515 -7.2515 -3.5830 -3.5830 -2.9623 -2.9623 -2.9321 -2.9321 0.4533 0.4533 0.6817 0.6817 1.1563 1.1563 1.7006 1.7006 1.7172 1.7172 2.7919 2.7919 2.8947 2.8947 3.2074 3.2074 3.4295 3.4295 3.5526 3.5526 3.7658 3.7658 3.9588 3.9588 3.9979 3.9979 7.4127 7.4127 8.8509 8.8509 10.0398 10.0398 10.3789 10.3789 k = 0.2391-0.1381 0.1952 ( 3042 PWs) bands (ev): -21.2028 -21.2028 -15.4281 -15.4281 -15.2471 -15.2471 -15.2298 -15.2298 -7.1964 -7.1964 -3.6157 -3.6157 -2.9371 -2.9371 -2.9066 -2.9066 0.4513 0.4513 0.7052 0.7052 1.0962 1.0962 1.6661 1.6661 1.6830 1.6830 2.7803 2.7803 2.8878 2.8878 3.1983 3.1984 3.4119 3.4119 3.5282 3.5282 3.7537 3.7537 3.9484 3.9484 3.9901 3.9901 7.4838 7.4838 8.9166 8.9166 10.0610 10.0610 10.4262 10.4262 k = 0.2500-0.1443 0.2041 ( 3042 PWs) bands (ev): -21.1997 -21.1997 -15.4424 -15.4424 -15.2484 -15.2484 -15.2310 -15.2310 -7.1398 -7.1398 -3.6498 -3.6498 -2.9114 -2.9114 -2.8806 -2.8806 0.4484 0.4484 0.7294 0.7294 1.0375 1.0375 1.6308 1.6308 1.6479 1.6479 2.7690 2.7691 2.8813 2.8813 3.1900 3.1900 3.3944 3.3944 3.5016 3.5016 3.7434 3.7435 3.9377 3.9377 3.9821 3.9821 7.5560 7.5560 8.9827 8.9827 10.0822 10.0822 10.4737 10.4737 k = 0.2609-0.1506 0.2130 ( 3042 PWs) bands (ev): -21.1965 -21.1965 -15.4567 -15.4567 -15.2497 -15.2497 -15.2323 -15.2323 -7.0819 -7.0819 -3.6853 -3.6853 -2.8853 -2.8853 -2.8543 -2.8543 0.4445 0.4445 0.7542 0.7542 0.9804 0.9804 1.5948 1.5948 1.6121 1.6121 2.7583 2.7583 2.8751 2.8751 3.1823 3.1823 3.3771 3.3771 3.4733 3.4733 3.7347 3.7347 3.9270 3.9270 3.9739 3.9739 7.6292 7.6292 9.0488 9.0488 10.1031 10.1031 10.5211 10.5211 k = 0.2717-0.1569 0.2219 ( 3046 PWs) bands (ev): -21.1934 -21.1934 -15.4708 -15.4708 -15.2510 -15.2510 -15.2335 -15.2335 -7.0230 -7.0230 -3.7222 -3.7222 -2.8590 -2.8590 -2.8276 -2.8276 0.4397 0.4397 0.7793 0.7793 0.9253 0.9253 1.5585 1.5585 1.5759 1.5759 2.7479 2.7479 2.8693 2.8693 3.1752 3.1752 3.3599 3.3599 3.4437 3.4437 3.7273 3.7273 3.9162 3.9162 3.9656 3.9656 7.7032 7.7032 9.1146 9.1146 10.1235 10.1235 10.5682 10.5682 k = 0.2826-0.1632 0.2307 ( 3058 PWs) bands (ev): -21.1902 -21.1902 -15.4847 -15.4847 -15.2523 -15.2523 -15.2348 -15.2348 -6.9631 -6.9631 -3.7604 -3.7604 -2.8325 -2.8325 -2.8009 -2.8009 0.4340 0.4340 0.8043 0.8043 0.8729 0.8729 1.5218 1.5218 1.5393 1.5393 2.7380 2.7380 2.8638 2.8638 3.1687 3.1687 3.3424 3.3424 3.4136 3.4136 3.7208 3.7208 3.9054 3.9054 3.9572 3.9572 7.7779 7.7779 9.1800 9.1800 10.1431 10.1431 10.6147 10.6147 k = 0.2935-0.1694 0.2396 ( 3058 PWs) bands (ev): -21.1872 -21.1872 -15.4983 -15.4983 -15.2535 -15.2535 -15.2360 -15.2360 -6.9024 -6.9024 -3.7998 -3.7998 -2.8060 -2.8060 -2.7741 -2.7741 0.4272 0.4272 0.8151 0.8151 0.8373 0.8373 1.4851 1.4851 1.5026 1.5026 2.7286 2.7286 2.8587 2.8587 3.1628 3.1628 3.3242 3.3242 3.3841 3.3841 3.7152 3.7152 3.8948 3.8948 3.9488 3.9488 7.8529 7.8529 9.2446 9.2446 10.1619 10.1619 10.6606 10.6606 k = 0.3043-0.1757 0.2485 ( 3054 PWs) bands (ev): -21.1841 -21.1841 -15.5116 -15.5116 -15.2547 -15.2547 -15.2372 -15.2372 -6.8412 -6.8412 -3.8404 -3.8404 -2.7796 -2.7796 -2.7473 -2.7473 0.4194 0.4194 0.7714 0.7714 0.8591 0.8591 1.4485 1.4485 1.4660 1.4660 2.7198 2.7198 2.8540 2.8540 3.1575 3.1575 3.3041 3.3041 3.3564 3.3564 3.7104 3.7104 3.8844 3.8844 3.9406 3.9406 7.9282 7.9282 9.3081 9.3081 10.1796 10.1796 10.7054 10.7054 k = 0.3152-0.1820 0.2574 ( 3050 PWs) bands (ev): -21.1812 -21.1812 -15.5246 -15.5246 -15.2559 -15.2559 -15.2383 -15.2383 -6.7796 -6.7796 -3.8819 -3.8819 -2.7534 -2.7534 -2.7209 -2.7209 0.4105 0.4105 0.7265 0.7265 0.8849 0.8849 1.4122 1.4122 1.4298 1.4298 2.7114 2.7114 2.8497 2.8497 3.1526 3.1526 3.2809 3.2809 3.3324 3.3324 3.7061 3.7061 3.8741 3.8741 3.9324 3.9324 8.0034 8.0034 9.3703 9.3703 10.1959 10.1959 10.7491 10.7491 k = 0.3261-0.1883 0.2662 ( 3058 PWs) bands (ev): -21.1783 -21.1783 -15.5371 -15.5371 -15.2571 -15.2571 -15.2394 -15.2394 -6.7178 -6.7178 -3.9244 -3.9244 -2.7276 -2.7276 -2.6948 -2.6948 0.4006 0.4006 0.6843 0.6843 0.9111 0.9111 1.3766 1.3766 1.3940 1.3941 2.7036 2.7036 2.8456 2.8456 3.1480 3.1480 3.2542 3.2542 3.3127 3.3127 3.7022 3.7023 3.8641 3.8641 3.9244 3.9244 8.0784 8.0784 9.4310 9.4310 10.2104 10.2105 10.7915 10.7915 k = 0.3370-0.1945 0.2751 ( 3058 PWs) bands (ev): -21.1755 -21.1755 -15.5491 -15.5491 -15.2582 -15.2582 -15.2405 -15.2405 -6.6562 -6.6562 -3.9676 -3.9676 -2.7023 -2.7023 -2.6692 -2.6692 0.3897 0.3897 0.6452 0.6452 0.9371 0.9371 1.3416 1.3416 1.3591 1.3591 2.6963 2.6963 2.8420 2.8420 3.1434 3.1434 3.2254 3.2254 3.2965 3.2965 3.6988 3.6988 3.8544 3.8544 3.9166 3.9166 8.1528 8.1528 9.4900 9.4900 10.2231 10.2231 10.8323 10.8323 k = 0.3478-0.2008 0.2840 ( 3054 PWs) bands (ev): -21.1728 -21.1728 -15.5605 -15.5605 -15.2592 -15.2592 -15.2415 -15.2415 -6.5950 -6.5950 -4.0113 -4.0113 -2.6777 -2.6777 -2.6442 -2.6442 0.3777 0.3777 0.6094 0.6094 0.9628 0.9628 1.3077 1.3077 1.3251 1.3251 2.6895 2.6895 2.8387 2.8387 3.1381 3.1381 3.1968 3.1968 3.2825 3.2825 3.6957 3.6957 3.8451 3.8451 3.9091 3.9091 8.2264 8.2264 9.5470 9.5470 10.2336 10.2336 10.8713 10.8713 k = 0.3587-0.2071 0.2929 ( 3054 PWs) bands (ev): -21.1703 -21.1703 -15.5714 -15.5714 -15.2602 -15.2602 -15.2425 -15.2425 -6.5345 -6.5345 -4.0552 -4.0552 -2.6539 -2.6539 -2.6201 -2.6201 0.3648 0.3648 0.5771 0.5771 0.9881 0.9881 1.2750 1.2750 1.2922 1.2923 2.6832 2.6832 2.8358 2.8358 3.1295 3.1295 3.1718 3.1718 3.2700 3.2700 3.6929 3.6929 3.8362 3.8362 3.9019 3.9019 8.2987 8.2987 9.6018 9.6018 10.2416 10.2416 10.9085 10.9085 k = 0.3696-0.2134 0.3017 ( 3058 PWs) bands (ev): -21.1679 -21.1679 -15.5817 -15.5817 -15.2612 -15.2612 -15.2435 -15.2435 -6.4751 -6.4751 -4.0992 -4.0992 -2.6310 -2.6310 -2.5970 -2.5970 0.3511 0.3511 0.5482 0.5482 1.0127 1.0127 1.2437 1.2437 1.2608 1.2608 2.6775 2.6775 2.8332 2.8332 3.1127 3.1127 3.1560 3.1560 3.2586 3.2586 3.6903 3.6903 3.8278 3.8278 3.8951 3.8951 8.3694 8.3694 9.6542 9.6542 10.2470 10.2470 10.9436 10.9436 k = 0.3804-0.2196 0.3106 ( 3054 PWs) bands (ev): -21.1656 -21.1656 -15.5912 -15.5912 -15.2621 -15.2621 -15.2443 -15.2443 -6.4170 -6.4170 -4.1428 -4.1428 -2.6093 -2.6093 -2.5749 -2.5749 0.3369 0.3369 0.5227 0.5227 1.0364 1.0364 1.2140 1.2140 1.2310 1.2310 2.6722 2.6722 2.8309 2.8309 3.0883 3.0883 3.1492 3.1492 3.2481 3.2481 3.6881 3.6881 3.8199 3.8199 3.8887 3.8887 8.4379 8.4379 9.7042 9.7042 10.2496 10.2496 10.9764 10.9764 k = 0.3913-0.2259 0.3195 ( 3054 PWs) bands (ev): -21.1635 -21.1635 -15.6001 -15.6001 -15.2629 -15.2629 -15.2451 -15.2451 -6.3608 -6.3608 -4.1857 -4.1857 -2.5888 -2.5888 -2.5541 -2.5541 0.3224 0.3224 0.5004 0.5004 1.0589 1.0589 1.1863 1.1863 1.2030 1.2030 2.6675 2.6675 2.8291 2.8291 3.0616 3.0616 3.1463 3.1463 3.2384 3.2384 3.6860 3.6860 3.8126 3.8126 3.8827 3.8827 8.5040 8.5040 9.7515 9.7515 10.2492 10.2492 11.0069 11.0069 k = 0.4022-0.2322 0.3284 ( 3034 PWs) bands (ev): -21.1615 -21.1615 -15.6082 -15.6082 -15.2636 -15.2636 -15.2459 -15.2459 -6.3070 -6.3070 -4.2274 -4.2274 -2.5697 -2.5697 -2.5348 -2.5348 0.3079 0.3079 0.4811 0.4811 1.0798 1.0798 1.1608 1.1608 1.1770 1.1770 2.6633 2.6633 2.8276 2.8276 3.0352 3.0352 3.1452 3.1452 3.2294 3.2294 3.6842 3.6842 3.8059 3.8059 3.8773 3.8773 8.5669 8.5669 9.7962 9.7962 10.2459 10.2459 11.0349 11.0349 k = 0.4130-0.2385 0.3372 ( 3034 PWs) bands (ev): -21.1598 -21.1598 -15.6156 -15.6156 -15.2643 -15.2643 -15.2466 -15.2466 -6.2560 -6.2560 -4.2675 -4.2675 -2.5522 -2.5522 -2.5170 -2.5170 0.2939 0.2939 0.4646 0.4646 1.0981 1.0981 1.1386 1.1386 1.1533 1.1533 2.6595 2.6595 2.8264 2.8264 3.0100 3.0100 3.1451 3.1451 3.2209 3.2209 3.6825 3.6825 3.7997 3.7997 3.8723 3.8723 8.6260 8.6260 9.8381 9.8381 10.2396 10.2396 11.0603 11.0603 k = 0.4239-0.2447 0.3461 ( 3034 PWs) bands (ev): -21.1582 -21.1582 -15.6221 -15.6221 -15.2649 -15.2649 -15.2472 -15.2472 -6.2086 -6.2086 -4.3052 -4.3052 -2.5364 -2.5364 -2.5009 -2.5009 0.2808 0.2808 0.4505 0.4505 1.1052 1.1052 1.1264 1.1264 1.1338 1.1338 2.6562 2.6562 2.8256 2.8256 2.9866 2.9866 3.1457 3.1457 3.2131 3.2131 3.6811 3.6811 3.7942 3.7942 3.8678 3.8678 8.6808 8.6808 9.8772 9.8772 10.2305 10.2305 11.0828 11.0828 k = 0.4348-0.2510 0.3550 ( 3026 PWs) bands (ev): -21.1568 -21.1568 -15.6279 -15.6279 -15.2655 -15.2655 -15.2477 -15.2477 -6.1653 -6.1653 -4.3401 -4.3401 -2.5223 -2.5223 -2.4867 -2.4867 0.2689 0.2689 0.4387 0.4387 1.0921 1.0921 1.1118 1.1119 1.1400 1.1400 2.6534 2.6534 2.8252 2.8252 2.9654 2.9654 3.1470 3.1470 3.2058 3.2058 3.6798 3.6798 3.7894 3.7894 3.8639 3.8639 8.7304 8.7304 9.9135 9.9135 10.2188 10.2188 11.1027 11.1027 k = 0.4457-0.2573 0.3639 ( 3026 PWs) bands (ev): -21.1556 -21.1556 -15.6328 -15.6328 -15.2659 -15.2659 -15.2481 -15.2481 -6.1269 -6.1269 -4.3713 -4.3713 -2.5103 -2.5103 -2.4745 -2.4745 0.2584 0.2584 0.4289 0.4289 1.0769 1.0769 1.0958 1.0958 1.1530 1.1530 2.6510 2.6510 2.8252 2.8252 2.9466 2.9466 3.1487 3.1487 3.1990 3.1990 3.6788 3.6788 3.7853 3.7853 3.8606 3.8606 8.7742 8.7742 9.9471 9.9471 10.2049 10.2049 11.1195 11.1195 k = 0.4565-0.2636 0.3727 ( 3030 PWs) bands (ev): -21.1547 -21.1547 -15.6368 -15.6368 -15.2663 -15.2663 -15.2485 -15.2485 -6.0941 -6.0941 -4.3983 -4.3983 -2.5002 -2.5002 -2.4643 -2.4643 0.2496 0.2496 0.4211 0.4211 1.0638 1.0638 1.0823 1.0823 1.1646 1.1646 2.6490 2.6490 2.8254 2.8254 2.9305 2.9305 3.1508 3.1508 3.1928 3.1928 3.6779 3.6779 3.7819 3.7819 3.8578 3.8578 8.8114 8.8114 9.9780 9.9780 10.1891 10.1891 11.1334 11.1334 k = 0.4674-0.2698 0.3816 ( 3030 PWs) bands (ev): -21.1539 -21.1539 -15.6399 -15.6399 -15.2666 -15.2666 -15.2488 -15.2488 -6.0677 -6.0677 -4.4201 -4.4201 -2.4923 -2.4923 -2.4563 -2.4563 0.2426 0.2426 0.4151 0.4151 1.0533 1.0533 1.0717 1.0717 1.1740 1.1740 2.6475 2.6475 2.8259 2.8259 2.9175 2.9175 3.1532 3.1532 3.1874 3.1874 3.6772 3.6772 3.7792 3.7792 3.8556 3.8556 8.8412 8.8412 10.0059 10.0059 10.1722 10.1722 11.1443 11.1443 k = 0.4783-0.2761 0.3905 ( 3026 PWs) bands (ev): -21.1533 -21.1533 -15.6422 -15.6422 -15.2668 -15.2668 -15.2490 -15.2490 -6.0483 -6.0483 -4.4363 -4.4363 -2.4866 -2.4866 -2.4505 -2.4505 0.2375 0.2375 0.4108 0.4108 1.0458 1.0458 1.0640 1.0640 1.1808 1.1808 2.6465 2.6465 2.8265 2.8265 2.9078 2.9078 3.1556 3.1556 3.1828 3.1828 3.6767 3.6767 3.7773 3.7773 3.8541 3.8541 8.8631 8.8631 10.0304 10.0304 10.1553 10.1553 11.1521 11.1521 k = 0.4891-0.2824 0.3994 ( 3026 PWs) bands (ev): -21.1530 -21.1530 -15.6435 -15.6435 -15.2669 -15.2669 -15.2491 -15.2491 -6.0364 -6.0364 -4.4462 -4.4462 -2.4832 -2.4832 -2.4470 -2.4470 0.2344 0.2344 0.4083 0.4083 1.0412 1.0412 1.0594 1.0594 1.1850 1.1850 2.6458 2.6458 2.8271 2.8271 2.9018 2.9018 3.1575 3.1575 3.1795 3.1795 3.6764 3.6764 3.7761 3.7761 3.8532 3.8532 8.8764 8.8764 10.0491 10.0491 10.1408 10.1408 11.1568 11.1568 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6440 -15.6440 -15.2670 -15.2670 -15.2492 -15.2492 -6.0324 -6.0324 -4.4496 -4.4496 -2.4820 -2.4820 -2.4458 -2.4458 0.2334 0.2334 0.4074 0.4074 1.0397 1.0397 1.0579 1.0579 1.1864 1.1864 2.6456 2.6456 2.8273 2.8273 2.8997 2.8997 3.1584 3.1584 3.1783 3.1783 3.6763 3.6763 3.7757 3.7757 3.8529 3.8529 8.8809 8.8809 10.0569 10.0569 10.1345 10.1345 11.1584 11.1584 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6440 -15.6440 -15.2670 -15.2670 -15.2492 -15.2492 -6.0324 -6.0324 -4.4496 -4.4496 -2.4820 -2.4820 -2.4458 -2.4458 0.2334 0.2334 0.4074 0.4074 1.0397 1.0397 1.0579 1.0579 1.1864 1.1864 2.6456 2.6456 2.8273 2.8273 2.8997 2.8997 3.1584 3.1584 3.1783 3.1783 3.6763 3.6763 3.7757 3.7757 3.8529 3.8529 8.8809 8.8809 10.0569 10.0569 10.1345 10.1345 11.1584 11.1584 k = 0.5000-0.2761 0.4171 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6445 -15.6434 -15.2676 -15.2664 -15.2492 -15.2492 -6.0323 -6.0323 -4.4503 -4.4484 -2.4835 -2.4813 -2.4463 -2.4461 0.2320 0.2323 0.4087 0.4087 1.0376 1.0411 1.0567 1.0582 1.1873 1.1913 2.6390 2.6493 2.8166 2.8300 2.9033 2.9041 3.1448 3.1705 3.1708 3.1874 3.6707 3.6804 3.7719 3.7795 3.8517 3.8537 8.8805 8.8806 10.0569 10.0572 10.1349 10.1365 11.1583 11.1585 k = 0.5000-0.2636 0.4260 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6450 -15.6429 -15.2683 -15.2658 -15.2492 -15.2492 -6.0321 -6.0320 -4.4506 -4.4467 -2.4857 -2.4813 -2.4475 -2.4470 0.2281 0.2288 0.4124 0.4126 1.0349 1.0421 1.0551 1.0575 1.1941 1.2014 2.6297 2.6499 2.8006 2.8265 2.9126 2.9148 3.1311 3.1638 3.1812 3.1987 3.6636 3.6830 3.7678 3.7831 3.8502 3.8543 8.8795 8.8798 10.0571 10.0579 10.1379 10.1411 11.1581 11.1596 k = 0.5000-0.2510 0.4349 ( 3032 PWs) bands (ev): -21.1529 -21.1529 -15.6455 -15.6423 -15.2689 -15.2653 -15.2493 -15.2493 -6.0318 -6.0316 -4.4504 -4.4446 -2.4888 -2.4820 -2.4494 -2.4484 0.2220 0.2230 0.4186 0.4189 1.0321 1.0426 1.0535 1.0561 1.2063 1.2159 2.6179 2.6471 2.7819 2.8202 2.9247 2.9277 3.1175 3.1584 3.1894 3.2119 3.6552 3.6841 3.7635 3.7865 3.8484 3.8545 8.8779 8.8783 10.0577 10.0588 10.1434 10.1482 11.1573 11.1578 k = 0.5000-0.2385 0.4437 ( 3030 PWs) bands (ev): -21.1529 -21.1529 -15.6460 -15.6417 -15.2696 -15.2647 -15.2494 -15.2493 -6.0313 -6.0311 -4.4498 -4.4421 -2.4929 -2.4835 -2.4518 -2.4501 0.2137 0.2150 0.4272 0.4275 1.0294 1.0428 1.0520 1.0544 1.2230 1.2341 2.6039 2.6409 2.7622 2.8136 2.9381 2.9402 3.1044 3.1547 3.1962 3.2262 3.6457 3.6838 3.7589 3.7896 3.8463 3.8545 8.8757 8.8763 10.0586 10.0600 10.1514 10.1577 11.1545 11.1557 k = 0.5000-0.2259 0.4526 ( 3028 PWs) bands (ev): -21.1529 -21.1529 -15.6464 -15.6411 -15.2703 -15.2642 -15.2495 -15.2494 -6.0307 -6.0304 -4.4488 -4.4392 -2.4980 -2.4859 -2.4546 -2.4520 0.2037 0.2052 0.4381 0.4385 1.0273 1.0429 1.0506 1.0527 1.2432 1.2552 2.5878 2.6314 2.7422 2.8073 2.9504 2.9519 3.0917 3.1536 3.2022 3.2409 3.6352 3.6824 3.7540 3.7922 3.8440 3.8543 8.8730 8.8738 10.0598 10.0616 10.1616 10.1696 11.1499 11.1514 k = 0.5000-0.2134 0.4615 ( 3034 PWs) bands (ev): -21.1528 -21.1528 -15.6468 -15.6406 -15.2710 -15.2638 -15.2496 -15.2495 -6.0300 -6.0297 -4.4475 -4.4360 -2.5042 -2.4893 -2.4575 -2.4539 0.1921 0.1938 0.4510 0.4516 1.0258 1.0430 1.0492 1.0514 1.2663 1.2786 2.5697 2.6190 2.7223 2.8017 2.9574 2.9657 3.0795 3.1557 3.2077 3.2558 3.6237 3.6799 3.7486 3.7944 3.8414 3.8537 8.8699 8.8708 10.0612 10.0633 10.1742 10.1838 11.1428 11.1449 k = 0.5000-0.2008 0.4704 ( 3042 PWs) bands (ev): -21.1528 -21.1528 -15.6472 -15.6400 -15.2716 -15.2633 -15.2497 -15.2497 -6.0292 -6.0288 -4.4458 -4.4324 -2.5114 -2.4938 -2.4603 -2.4558 0.1794 0.1812 0.4658 0.4665 1.0252 1.0431 1.0479 1.0504 1.2916 1.3038 2.5500 2.6041 2.7027 2.7965 2.9609 2.9792 3.0679 3.1610 3.2127 3.2706 3.6116 3.6766 3.7428 3.7959 3.8385 3.8530 8.8663 8.8673 10.0628 10.0653 10.1889 10.2002 11.1333 11.1360 k = 0.5000-0.1883 0.4792 ( 3038 PWs) bands (ev): -21.1528 -21.1528 -15.6476 -15.6394 -15.2723 -15.2629 -15.2498 -15.2498 -6.0283 -6.0279 -4.4437 -4.4286 -2.5195 -2.4994 -2.4628 -2.4576 0.1658 0.1678 0.4823 0.4832 1.0253 1.0433 1.0465 1.0500 1.3186 1.3305 2.5290 2.5872 2.6836 2.7914 2.9610 2.9921 3.0570 3.1696 3.2177 3.2854 3.5990 3.6725 3.7366 3.7969 3.8353 3.8520 8.8624 8.8635 10.0647 10.0675 10.2057 10.2188 11.1216 11.1250 k = 0.5000-0.1757 0.4881 ( 3046 PWs) bands (ev): -21.1528 -21.1528 -15.6479 -15.6388 -15.2730 -15.2626 -15.2500 -15.2499 -6.0273 -6.0269 -4.4414 -4.4246 -2.5283 -2.5060 -2.4649 -2.4593 0.1517 0.1537 0.5002 0.5014 1.0261 1.0433 1.0450 1.0502 1.3466 1.3581 2.5070 2.5688 2.6649 2.7861 2.9580 3.0042 3.0471 3.1807 3.2226 3.3000 3.5858 3.6679 3.7301 3.7972 3.8319 3.8508 8.8582 8.8595 10.0667 10.0698 10.2243 10.2392 11.1078 11.1120 k = 0.5000-0.1632 0.4970 ( 3042 PWs) bands (ev): -21.1528 -21.1527 -15.6483 -15.6383 -15.2736 -15.2622 -15.2502 -15.2501 -6.0263 -6.0258 -4.4390 -4.4204 -2.5376 -2.5133 -2.4668 -2.4608 0.1374 0.1394 0.5193 0.5207 1.0276 1.0431 1.0434 1.0512 1.3753 1.3863 2.4844 2.5494 2.6465 2.7805 2.9527 3.0153 3.0385 3.1936 3.2278 3.3145 3.5723 3.6631 3.7233 3.7969 3.8283 3.8493 8.8539 8.8552 10.0689 10.0723 10.2447 10.2614 11.0922 11.0973 k = 0.5000-0.1506 0.5059 ( 3048 PWs) bands (ev): -21.1527 -21.1527 -15.6485 -15.6378 -15.2743 -15.2619 -15.2503 -15.2502 -6.0253 -6.0247 -4.4363 -4.4162 -2.5472 -2.5212 -2.4685 -2.4623 0.1230 0.1251 0.5393 0.5410 1.0294 1.0417 1.0424 1.0529 1.4043 1.4147 2.4616 2.5293 2.6285 2.7744 2.9453 3.0254 3.0315 3.2074 3.2332 3.3286 3.5585 3.6580 3.7164 3.7962 3.8243 3.8475 8.8494 8.8508 10.0712 10.0749 10.2665 10.2853 11.0749 11.0811 k = 0.5000-0.1381 0.5147 ( 3052 PWs) bands (ev): -21.1527 -21.1527 -15.6488 -15.6372 -15.2749 -15.2616 -15.2505 -15.2504 -6.0242 -6.0236 -4.4336 -4.4119 -2.5570 -2.5294 -2.4700 -2.4636 0.1090 0.1111 0.5597 0.5618 1.0314 1.0401 1.0415 1.0552 1.4332 1.4428 2.4389 2.5089 2.6108 2.7678 2.9363 3.0262 3.0342 3.2215 3.2393 3.3424 3.5445 3.6529 3.7095 3.7951 3.8202 3.8455 8.8449 8.8464 10.0735 10.0774 10.2896 10.3105 11.0561 11.0635 k = 0.5000-0.1255 0.5236 ( 3052 PWs) bands (ev): -21.1527 -21.1527 -15.6490 -15.6368 -15.2754 -15.2614 -15.2506 -15.2505 -6.0231 -6.0225 -4.4308 -4.4077 -2.5667 -2.5377 -2.4713 -2.4649 0.0955 0.0976 0.5804 0.5829 1.0329 1.0392 1.0404 1.0579 1.4614 1.4704 2.4168 2.4887 2.5935 2.7610 2.9261 3.0226 3.0419 3.2354 3.2459 3.3557 3.5304 3.6481 3.7026 3.7936 3.8159 3.8432 8.8405 8.8420 10.0759 10.0800 10.3137 10.3368 11.0360 11.0448 k = 0.5000-0.1130 0.5325 ( 3056 PWs) bands (ev): -21.1527 -21.1526 -15.6492 -15.6363 -15.2760 -15.2612 -15.2508 -15.2507 -6.0221 -6.0214 -4.4281 -4.4036 -2.5762 -2.5458 -2.4725 -2.4660 0.0828 0.0848 0.6009 0.6039 1.0325 1.0392 1.0401 1.0607 1.4887 1.4970 2.3956 2.4688 2.5767 2.7539 2.9153 3.0206 3.0483 3.2487 3.2533 3.3683 3.5162 3.6435 3.6960 3.7920 3.8115 3.8407 8.8362 8.8378 10.0781 10.0825 10.3385 10.3640 11.0147 11.0252 k = 0.5000-0.1004 0.5414 ( 3040 PWs) bands (ev): -21.1526 -21.1526 -15.6494 -15.6359 -15.2764 -15.2610 -15.2510 -15.2508 -6.0211 -6.0204 -4.4254 -4.3997 -2.5852 -2.5536 -2.4736 -2.4670 0.0709 0.0729 0.6208 0.6244 1.0307 1.0378 1.0424 1.0637 1.5146 1.5222 2.3757 2.4498 2.5606 2.7470 2.9043 3.0199 3.0536 3.2611 3.2615 3.3803 3.5021 3.6394 3.6898 3.7902 3.8071 3.8380 8.8321 8.8338 10.0804 10.0850 10.3636 10.3918 10.9926 11.0051 k = 0.5000-0.0879 0.5502 ( 3052 PWs) bands (ev): -21.1526 -21.1526 -15.6496 -15.6355 -15.2769 -15.2608 -15.2511 -15.2509 -6.0202 -6.0195 -4.4229 -4.3961 -2.5936 -2.5609 -2.4745 -2.4680 0.0601 0.0620 0.6398 0.6440 1.0282 1.0364 1.0450 1.0666 1.5387 1.5457 2.3572 2.4319 2.5452 2.7401 2.8935 3.0200 3.0577 3.2703 3.2723 3.3913 3.4880 3.6357 3.6840 3.7883 3.8027 3.8352 8.8283 8.8300 10.0824 10.0872 10.3885 10.4197 10.9698 10.9846 k = 0.5000-0.0753 0.5591 ( 3046 PWs) bands (ev): -21.1526 -21.1526 -15.6497 -15.6352 -15.2773 -15.2607 -15.2512 -15.2511 -6.0194 -6.0186 -4.4206 -4.3928 -2.6012 -2.5675 -2.4754 -2.4688 0.0505 0.0524 0.6573 0.6623 1.0257 1.0349 1.0475 1.0693 1.5606 1.5670 2.3408 2.4155 2.5309 2.7336 2.8834 3.0207 3.0610 3.2796 3.2821 3.4011 3.4745 3.6328 3.6788 3.7865 3.7986 3.8325 8.8249 8.8266 10.0843 10.0892 10.4129 10.4474 10.9469 10.9644 k = 0.5000-0.0628 0.5680 ( 3042 PWs) bands (ev): -21.1526 -21.1526 -15.6499 -15.6349 -15.2776 -15.2605 -15.2513 -15.2512 -6.0186 -6.0179 -4.4186 -4.3899 -2.6079 -2.5734 -2.4761 -2.4696 0.0421 0.0440 0.6731 0.6788 1.0230 1.0335 1.0499 1.0718 1.5799 1.5859 2.3265 2.4010 2.5181 2.7278 2.8742 3.0219 3.0634 3.2894 3.2905 3.4095 3.4616 3.6305 3.6743 3.7848 3.7947 3.8299 8.8219 8.8237 10.0860 10.0911 10.4360 10.4740 10.9243 10.9449 k = 0.5000-0.0502 0.5769 ( 3046 PWs) bands (ev): -21.1526 -21.1525 -15.6500 -15.6347 -15.2779 -15.2605 -15.2514 -15.2512 -6.0180 -6.0172 -4.4169 -4.3874 -2.6136 -2.5784 -2.4767 -2.4702 0.0352 0.0371 0.6868 0.6931 1.0206 1.0322 1.0520 1.0739 1.5963 1.6019 2.3145 2.3886 2.5069 2.7227 2.8663 3.0231 3.0651 3.2973 3.2991 3.4159 3.4500 3.6287 3.6705 3.7832 3.7912 3.8275 8.8194 8.8212 10.0874 10.0926 10.4570 10.4989 10.9029 10.9270 k = 0.5000-0.0377 0.5857 ( 3044 PWs) bands (ev): -21.1525 -21.1525 -15.6500 -15.6345 -15.2781 -15.2604 -15.2515 -15.2513 -6.0175 -6.0167 -4.4155 -4.3854 -2.6181 -2.5823 -2.4772 -2.4706 0.0297 0.0316 0.6978 0.7048 1.0184 1.0310 1.0537 1.0757 1.6094 1.6147 2.3051 2.3786 2.4977 2.7185 2.8600 3.0242 3.0664 3.3026 3.3084 3.4191 3.4414 3.6276 3.6675 3.7819 3.7884 3.8255 8.8174 8.8192 10.0885 10.0938 10.4751 10.5208 10.8837 10.9113 k = 0.5000-0.0251 0.5946 ( 3044 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6343 -15.2783 -15.2603 -15.2516 -15.2514 -6.0172 -6.0164 -4.4144 -4.3840 -2.6214 -2.5852 -2.4775 -2.4710 0.0258 0.0276 0.7060 0.7135 1.0167 1.0301 1.0549 1.0770 1.6190 1.6240 2.2983 2.3713 2.4909 2.7154 2.8553 3.0252 3.0672 3.3063 3.3165 3.4174 3.4378 3.6268 3.6654 3.7809 3.7862 3.8240 8.8159 8.8177 10.0893 10.0947 10.4891 10.5384 10.8681 10.8991 k = 0.5000-0.0126 0.6035 ( 3048 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6342 -15.2784 -15.2603 -15.2516 -15.2514 -6.0170 -6.0161 -4.4138 -4.3831 -2.6234 -2.5870 -2.4777 -2.4712 0.0234 0.0253 0.7110 0.7188 1.0155 1.0295 1.0557 1.0778 1.6248 1.6298 2.2942 2.3668 2.4866 2.7135 2.8524 3.0258 3.0676 3.3085 3.3222 3.4135 3.4378 3.6264 3.6641 3.7802 3.7848 3.8231 8.8150 8.8168 10.0898 10.0952 10.4981 10.5500 10.8577 10.8912 k = 0.5000 0.0000 0.6124 ( 3052 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6342 -15.2784 -15.2603 -15.2516 -15.2514 -6.0169 -6.0161 -4.4136 -4.3828 -2.6240 -2.5876 -2.4778 -2.4712 0.0226 0.0245 0.7127 0.7207 1.0152 1.0293 1.0559 1.0780 1.6268 1.6317 2.2929 2.3653 2.4852 2.7128 2.8515 3.0260 3.0677 3.3093 3.3243 3.4117 3.4380 3.6263 3.6636 3.7800 3.7844 3.8227 8.8147 8.8165 10.0900 10.0954 10.5011 10.5540 10.8540 10.8884 k = 0.5000 0.0000 0.6124 ( 3052 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6342 -15.2784 -15.2603 -15.2516 -15.2514 -6.0169 -6.0161 -4.4136 -4.3828 -2.6240 -2.5876 -2.4778 -2.4712 0.0226 0.0245 0.7127 0.7207 1.0152 1.0293 1.0559 1.0780 1.6268 1.6317 2.2929 2.3653 2.4852 2.7128 2.8515 3.0260 3.0677 3.3093 3.3243 3.4117 3.4380 3.6263 3.6636 3.7800 3.7844 3.8227 8.8147 8.8165 10.0900 10.0954 10.5011 10.5540 10.8540 10.8884 k = 0.4926 0.0127 0.6124 ( 3048 PWs) bands (ev): -21.1526 -21.1525 -15.6500 -15.6341 -15.2784 -15.2603 -15.2518 -15.2511 -6.0179 -6.0171 -4.4127 -4.3820 -2.6240 -2.5876 -2.4783 -2.4715 0.0230 0.0248 0.7122 0.7201 1.0131 1.0248 1.0613 1.0809 1.6256 1.6306 2.2934 2.3657 2.4857 2.7122 2.8519 3.0249 3.0702 3.3073 3.3257 3.4126 3.4381 3.6261 3.6642 3.7797 3.7851 3.8232 8.8139 8.8157 10.0882 10.0934 10.5012 10.5535 10.8559 10.8899 k = 0.4853 0.0255 0.6124 ( 3044 PWs) bands (ev): -21.1526 -21.1526 -15.6498 -15.6339 -15.2784 -15.2602 -15.2521 -15.2508 -6.0207 -6.0199 -4.4101 -4.3795 -2.6237 -2.5874 -2.4797 -2.4722 0.0240 0.0259 0.7111 0.7188 1.0069 1.0147 1.0734 1.0892 1.6224 1.6276 2.2948 2.3668 2.4867 2.7102 2.8528 3.0221 3.0774 3.3021 3.3293 3.4149 3.4384 3.6256 3.6659 3.7790 3.7871 3.8245 8.8117 8.8135 10.0828 10.0875 10.5014 10.5519 10.8615 10.8943 k = 0.4779 0.0382 0.6124 ( 3044 PWs) bands (ev): -21.1527 -21.1527 -15.6494 -15.6336 -15.2783 -15.2600 -15.2523 -15.2504 -6.0251 -6.0243 -4.4061 -4.3757 -2.6233 -2.5872 -2.4819 -2.4733 0.0256 0.0274 0.7095 0.7171 0.9977 1.0028 1.0885 1.1016 1.6172 1.6228 2.2971 2.3684 2.4880 2.7067 2.8542 3.0185 3.0880 3.2952 3.3339 3.4179 3.4392 3.6246 3.6687 3.7783 3.7901 3.8266 8.8084 8.8102 10.0740 10.0780 10.5020 10.5499 10.8706 10.9016 k = 0.4706 0.0509 0.6124 ( 3046 PWs) bands (ev): -21.1529 -21.1528 -15.6489 -15.6332 -15.2783 -15.2598 -15.2525 -15.2500 -6.0308 -6.0299 -4.4010 -4.3709 -2.6225 -2.5868 -2.4848 -2.4750 0.0277 0.0295 0.7079 0.7152 0.9865 0.9900 1.1052 1.1167 1.6103 1.6162 2.3002 2.3706 2.4891 2.7019 2.8557 3.0149 3.1010 3.2876 3.3389 3.4207 3.4410 3.6233 3.6723 3.7775 3.7939 3.8294 8.8041 8.8059 10.0621 10.0653 10.5031 10.5477 10.8828 10.9114 k = 0.4632 0.0637 0.6124 ( 3050 PWs) bands (ev): -21.1530 -21.1530 -15.6483 -15.6328 -15.2782 -15.2596 -15.2527 -15.2496 -6.0374 -6.0364 -4.3949 -4.3652 -2.6215 -2.5863 -2.4882 -2.4771 0.0301 0.0318 0.7065 0.7134 0.9743 0.9767 1.1229 1.1336 1.6019 1.6082 2.3041 2.3733 2.4898 2.6957 2.8574 3.0115 3.1157 3.2796 3.3440 3.4224 3.4445 3.6218 3.6768 3.7770 3.7985 3.8329 8.7991 8.8008 10.0476 10.0499 10.5047 10.5456 10.8975 10.9237 k = 0.4559 0.0764 0.6124 ( 3046 PWs) bands (ev): -21.1532 -21.1532 -15.6477 -15.6323 -15.2782 -15.2593 -15.2527 -15.2492 -6.0446 -6.0436 -4.3882 -4.3588 -2.6201 -2.5855 -2.4922 -2.4797 0.0327 0.0343 0.7055 0.7119 0.9614 0.9633 1.1413 1.1515 1.5922 1.5988 2.3086 2.3766 2.4900 2.6883 2.8594 3.0086 3.1313 3.2716 3.3491 3.4228 3.4496 3.6202 3.6817 3.7765 3.8038 3.8371 8.7937 8.7953 10.0311 10.0326 10.5067 10.5439 10.9144 10.9380 k = 0.4485 0.0891 0.6124 ( 3057 PWs) bands (ev): -21.1534 -21.1534 -15.6470 -15.6318 -15.2781 -15.2591 -15.2527 -15.2488 -6.0522 -6.0512 -4.3811 -4.3522 -2.6184 -2.5847 -2.4965 -2.4826 0.0354 0.0370 0.7050 0.7108 0.9482 0.9498 1.1602 1.1702 1.5813 1.5882 2.3136 2.3803 2.4894 2.6795 2.8616 3.0059 3.1472 3.2638 3.3540 3.4221 3.4557 3.6185 3.6869 3.7761 3.8097 3.8418 8.7879 8.7895 10.0131 10.0141 10.5090 10.5425 10.9330 10.9541 k = 0.4412 0.1019 0.6124 ( 3053 PWs) bands (ev): -21.1536 -21.1535 -15.6463 -15.6313 -15.2781 -15.2588 -15.2527 -15.2484 -6.0600 -6.0589 -4.3739 -4.3454 -2.6163 -2.5836 -2.5011 -2.4858 0.0382 0.0396 0.7051 0.7103 0.9348 0.9365 1.1792 1.1891 1.5695 1.5767 2.3192 2.3846 2.4883 2.6698 2.8641 3.0037 3.1631 3.2564 3.3586 3.4207 3.4625 3.6169 3.6921 3.7759 3.8163 3.8469 8.7821 8.7836 9.9941 9.9952 10.5115 10.5417 10.9529 10.9717 k = 0.4338 0.1146 0.6124 ( 3053 PWs) bands (ev): -21.1537 -21.1537 -15.6457 -15.6308 -15.2781 -15.2586 -15.2525 -15.2481 -6.0675 -6.0664 -4.3668 -4.3388 -2.6139 -2.5825 -2.5059 -2.4893 0.0409 0.0422 0.7058 0.7104 0.9216 0.9236 1.1982 1.2081 1.5571 1.5644 2.3250 2.3892 2.4869 2.6592 2.8668 3.0016 3.1782 3.2496 3.3630 3.4187 3.4694 3.6153 3.6972 3.7758 3.8232 3.8521 8.7764 8.7778 9.9751 9.9766 10.5140 10.5412 10.9739 10.9904 k = 0.4265 0.1274 0.6124 ( 3049 PWs) bands (ev): -21.1539 -21.1539 -15.6451 -15.6303 -15.2780 -15.2584 -15.2523 -15.2478 -6.0747 -6.0736 -4.3600 -4.3324 -2.6111 -2.5814 -2.5107 -2.4928 0.0435 0.0447 0.7072 0.7110 0.9088 0.9112 1.2169 1.2269 1.5441 1.5517 2.3311 2.3939 2.4854 2.6480 2.8695 2.9998 3.1922 3.2434 3.3671 3.4164 3.4762 3.6139 3.7020 3.7758 3.8303 3.8575 8.7710 8.7723 9.9566 9.9586 10.5166 10.5410 10.9955 11.0100 k = 0.4191 0.1401 0.6124 ( 3047 PWs) bands (ev): -21.1541 -21.1541 -15.6445 -15.6299 -15.2780 -15.2583 -15.2521 -15.2475 -6.0814 -6.0802 -4.3536 -4.3265 -2.6080 -2.5804 -2.5153 -2.4964 0.0459 0.0469 0.7091 0.7122 0.8966 0.8996 1.2350 1.2452 1.5308 1.5387 2.3372 2.3983 2.4842 2.6365 2.8722 2.9982 3.2047 3.2381 3.3710 3.4137 3.4826 3.6127 3.7063 3.7758 3.8372 3.8627 8.7660 8.7671 9.9395 9.9419 10.5190 10.5410 11.0176 11.0303 k = 0.4118 0.1528 0.6124 ( 3047 PWs) bands (ev): -21.1542 -21.1542 -15.6440 -15.6295 -15.2780 -15.2582 -15.2518 -15.2473 -6.0873 -6.0861 -4.3480 -4.3213 -2.6048 -2.5796 -2.5197 -2.5000 0.0480 0.0489 0.7115 0.7138 0.8853 0.8889 1.2521 1.2626 1.5176 1.5258 2.3432 2.4020 2.4836 2.6251 2.8747 2.9968 3.2152 3.2342 3.3745 3.4108 3.4883 3.6116 3.7100 3.7759 3.8438 3.8676 8.7615 8.7625 9.9241 9.9268 10.5211 10.5412 11.0399 11.0510 k = 0.4044 0.1656 0.6124 ( 3050 PWs) bands (ev): -21.1543 -21.1543 -15.6435 -15.6292 -15.2780 -15.2581 -15.2515 -15.2472 -6.0924 -6.0912 -4.3432 -4.3168 -2.6013 -2.5791 -2.5235 -2.5033 0.0498 0.0506 0.7141 0.7156 0.8752 0.8795 1.2679 1.2787 1.5050 1.5135 2.3490 2.4047 2.4840 2.6143 2.8769 2.9956 3.2216 3.2332 3.3779 3.4077 3.4932 3.6107 3.7131 3.7759 3.8497 3.8720 8.7577 8.7586 9.9109 9.9138 10.5230 10.5414 11.0620 11.0717 k = 0.3971 0.1783 0.6124 ( 3048 PWs) bands (ev): -21.1544 -21.1544 -15.6432 -15.6290 -15.2780 -15.2581 -15.2513 -15.2471 -6.0964 -6.0952 -4.3393 -4.3133 -2.5978 -2.5792 -2.5265 -2.5061 0.0513 0.0519 0.7167 0.7175 0.8667 0.8717 1.2817 1.2929 1.4935 1.5025 2.3541 2.4063 2.4854 2.6046 2.8788 2.9947 3.2221 3.2370 3.3810 3.4047 3.4972 3.6100 3.7155 3.7760 3.8546 3.8756 8.7546 8.7555 9.9003 9.9034 10.5245 10.5416 11.0836 11.0920 k = 0.3897 0.1910 0.6124 ( 3050 PWs) bands (ev): -21.1545 -21.1545 -15.6429 -15.6288 -15.2780 -15.2581 -15.2511 -15.2470 -6.0994 -6.0981 -4.3364 -4.3106 -2.5946 -2.5798 -2.5288 -2.5084 0.0524 0.0529 0.7188 0.7191 0.8602 0.8658 1.2926 1.3042 1.4841 1.4935 2.3583 2.4068 2.4873 2.5967 2.8802 2.9940 3.2208 3.2416 3.3839 3.4017 3.5000 3.6095 3.7172 3.7760 3.8583 3.8783 8.7523 8.7532 9.8925 9.8957 10.5256 10.5418 11.1038 11.1112 k = 0.3824 0.2038 0.6124 ( 3041 PWs) bands (ev): -21.1546 -21.1545 -15.6427 -15.6287 -15.2780 -15.2581 -15.2509 -15.2469 -6.1012 -6.0999 -4.3347 -4.3090 -2.5920 -2.5808 -2.5301 -2.5099 0.0531 0.0534 0.7201 0.7204 0.8562 0.8622 1.2998 1.3116 1.4778 1.4876 2.3612 2.4067 2.4890 2.5914 2.8810 2.9936 3.2197 3.2446 3.3862 3.3994 3.5018 3.6093 3.7183 3.7761 3.8607 3.8800 8.7510 8.7517 9.8878 9.8911 10.5263 10.5419 11.1206 11.1271 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2581 -15.2509 -15.2469 -6.1018 -6.1005 -4.3341 -4.3085 -2.5909 -2.5813 -2.5305 -2.5104 0.0533 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4066 2.4897 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7186 3.7761 3.8614 3.8806 8.7505 8.7513 9.8862 9.8895 10.5265 10.5419 11.1282 11.1342 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2581 -15.2509 -15.2469 -6.1018 -6.1005 -4.3341 -4.3085 -2.5909 -2.5813 -2.5305 -2.5104 0.0533 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4066 2.4897 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7186 3.7761 3.8614 3.8806 8.7505 8.7513 9.8862 9.8895 10.5265 10.5419 11.1282 11.1342 k = 0.3673 0.2121 0.5999 ( 3042 PWs) bands (ev): -21.1550 -21.1550 -15.6410 -15.6265 -15.2783 -15.2576 -15.2507 -15.2464 -6.1199 -6.1185 -4.3119 -4.2854 -2.6039 -2.5949 -2.5392 -2.5174 0.0444 0.0448 0.7551 0.7555 0.8436 0.8492 1.3158 1.3262 1.4979 1.5068 2.3429 2.3737 2.4802 2.5719 2.8777 2.9982 3.2316 3.2522 3.4033 3.4202 3.4946 3.6059 3.7159 3.7722 3.8668 3.8847 8.7292 8.7299 9.8616 9.8653 10.5620 10.5782 11.1200 11.1272 k = 0.3597 0.2077 0.5874 ( 3050 PWs) bands (ev): -21.1556 -21.1556 -15.6390 -15.6241 -15.2785 -15.2571 -15.2504 -15.2459 -6.1406 -6.1391 -4.2875 -4.2603 -2.6176 -2.6093 -2.5482 -2.5249 0.0372 0.0378 0.7905 0.7908 0.8327 0.8376 1.3263 1.3347 1.5201 1.5277 2.3253 2.3430 2.4721 2.5566 2.8752 3.0033 3.2432 3.2587 3.4186 3.4401 3.4897 3.6044 3.7132 3.7684 3.8724 3.8892 8.7056 8.7063 9.8354 9.8396 10.5959 10.6131 11.1099 11.1185 k = 0.3520 0.2033 0.5749 ( 3042 PWs) bands (ev): -21.1563 -21.1562 -15.6366 -15.6213 -15.2786 -15.2566 -15.2500 -15.2453 -6.1639 -6.1623 -4.2610 -4.2331 -2.6319 -2.6242 -2.5575 -2.5329 0.0320 0.0328 0.8200 0.8246 0.8285 0.8286 1.3333 1.3394 1.5421 1.5484 2.3103 2.3156 2.4654 2.5438 2.8739 3.0086 3.2543 3.2654 3.4327 3.4539 3.4921 3.6050 3.7110 3.7648 3.8783 3.8938 8.6798 8.6805 9.8076 9.8123 10.6279 10.6462 11.0973 11.1076 k = 0.3444 0.1988 0.5624 ( 3038 PWs) bands (ev): -21.1570 -21.1570 -15.6338 -15.6183 -15.2786 -15.2561 -15.2495 -15.2447 -6.1899 -6.1880 -4.2325 -4.2041 -2.6469 -2.6397 -2.5671 -2.5414 0.0290 0.0299 0.8107 0.8149 0.8636 0.8638 1.3366 1.3400 1.5639 1.5686 2.2920 2.2984 2.4601 2.5337 2.8736 3.0141 3.2649 3.2722 3.4450 3.4571 3.5059 3.6081 3.7090 3.7616 3.8843 3.8987 8.6518 8.6524 9.7783 9.7834 10.6575 10.6770 11.0817 11.0942 k = 0.3367 0.1944 0.5499 ( 3034 PWs) bands (ev): -21.1579 -21.1579 -15.6306 -15.6148 -15.2785 -15.2556 -15.2490 -15.2440 -6.2184 -6.2164 -4.2022 -4.1734 -2.6625 -2.6558 -2.5771 -2.5504 0.0283 0.0294 0.8001 0.8038 0.9001 0.9004 1.3357 1.3364 1.5854 1.5883 2.2729 2.2903 2.4564 2.5262 2.8743 3.0198 3.2751 3.2793 3.4550 3.4553 3.5258 3.6139 3.7075 3.7587 3.8906 3.9038 8.6213 8.6219 9.7474 9.7530 10.6840 10.7051 11.0625 11.0777 k = 0.3291 0.1900 0.5374 ( 3044 PWs) bands (ev): -21.1589 -21.1588 -15.6270 -15.6110 -15.2782 -15.2551 -15.2484 -15.2434 -6.2494 -6.2472 -4.1703 -4.1411 -2.6786 -2.6723 -2.5876 -2.5600 0.0302 0.0315 0.7896 0.7928 0.9365 0.9369 1.3288 1.3308 1.6066 1.6076 2.2586 2.2863 2.4543 2.5212 2.8758 3.0255 3.2848 3.2866 3.4519 3.4634 3.5474 3.6225 3.7063 3.7562 3.8969 3.9091 8.5884 8.5891 9.7149 9.7210 10.7069 10.7301 11.0395 11.0579 k = 0.3214 0.1856 0.5249 ( 3052 PWs) bands (ev): -21.1599 -21.1599 -15.6229 -15.6067 -15.2778 -15.2546 -15.2477 -15.2426 -6.2828 -6.2805 -4.1370 -4.1075 -2.6952 -2.6893 -2.5985 -2.5703 0.0349 0.0363 0.7791 0.7819 0.9721 0.9727 1.3177 1.3224 1.6264 1.6276 2.2496 2.2867 2.4538 2.5188 2.8783 3.0313 3.2943 3.2943 3.4493 3.4695 3.5693 3.6335 3.7056 3.7542 3.9034 3.9144 8.5531 8.5538 9.6809 9.6875 10.7255 10.7512 11.0123 11.0347 k = 0.3138 0.1812 0.5124 ( 3058 PWs) bands (ev): -21.1611 -21.1611 -15.6182 -15.6020 -15.2773 -15.2540 -15.2469 -15.2419 -6.3185 -6.3161 -4.1025 -4.0728 -2.7122 -2.7067 -2.6099 -2.5812 0.0425 0.0441 0.7685 0.7710 1.0063 1.0068 1.3041 1.3111 1.6447 1.6481 2.2456 2.2914 2.4550 2.5189 2.8816 3.0372 3.3022 3.3034 3.4476 3.4741 3.5911 3.6467 3.7055 3.7527 3.9100 3.9200 8.5153 8.5160 9.6454 9.6525 10.7389 10.7680 10.9812 11.0085 k = 0.3061 0.1767 0.4999 ( 3058 PWs) bands (ev): -21.1625 -21.1624 -15.6131 -15.5968 -15.2767 -15.2534 -15.2461 -15.2411 -6.3564 -6.3539 -4.0670 -4.0372 -2.7296 -2.7244 -2.6219 -2.5929 0.0533 0.0550 0.7580 0.7601 1.0376 1.0380 1.2899 1.2987 1.6625 1.6683 2.2466 2.3003 2.4579 2.5212 2.8858 3.0431 3.3104 3.3123 3.4472 3.4776 3.6123 3.6614 3.7060 3.7520 3.9167 3.9257 8.4750 8.4759 9.6084 9.6161 10.7462 10.7795 10.9471 10.9802 k = 0.2985 0.1723 0.4874 ( 3050 PWs) bands (ev): -21.1639 -21.1639 -15.6074 -15.5911 -15.2759 -15.2527 -15.2452 -15.2403 -6.3963 -6.3938 -4.0308 -4.0010 -2.7474 -2.7424 -2.6345 -2.6053 0.0673 0.0692 0.7474 0.7492 1.0637 1.0640 1.2781 1.2878 1.6799 1.6881 2.2522 2.3130 2.4625 2.5259 2.8909 3.0491 3.3187 3.3209 3.4482 3.4804 3.6327 3.6771 3.7074 3.7522 3.9234 3.9314 8.4323 8.4333 9.5701 9.5782 10.7460 10.7839 10.9119 10.9512 k = 0.2908 0.1679 0.4749 ( 3050 PWs) bands (ev): -21.1655 -21.1654 -15.6011 -15.5849 -15.2751 -15.2520 -15.2443 -15.2395 -6.4382 -6.4356 -3.9941 -3.9644 -2.7654 -2.7607 -2.6477 -2.6185 0.0848 0.0868 0.7367 0.7382 1.0800 1.0818 1.2728 1.2823 1.6968 1.7075 2.2618 2.3291 2.4687 2.5325 2.8968 3.0550 3.3270 3.3291 3.4507 3.4830 3.6520 3.6929 3.7100 3.7534 3.9302 3.9372 8.3872 8.3883 9.5303 9.5389 10.7370 10.7779 10.8796 10.9234 k = 0.2832 0.1635 0.4624 ( 3052 PWs) bands (ev): -21.1672 -21.1671 -15.5943 -15.5782 -15.2741 -15.2512 -15.2434 -15.2386 -6.4818 -6.4791 -3.9572 -3.9276 -2.7837 -2.7792 -2.6617 -2.6325 0.1059 0.1080 0.7259 0.7272 1.0832 1.0876 1.2785 1.2864 1.7133 1.7264 2.2751 2.3481 2.4766 2.5412 2.9035 3.0609 3.3352 3.3371 3.4549 3.4857 3.6699 3.7056 3.7168 3.7562 3.9370 3.9431 8.3397 8.3409 9.4893 9.4983 10.7184 10.7572 10.8551 10.8983 k = 0.2755 0.1591 0.4499 ( 3052 PWs) bands (ev): -21.1690 -21.1690 -15.5870 -15.5709 -15.2730 -15.2504 -15.2424 -15.2378 -6.5270 -6.5243 -3.9204 -3.8909 -2.8022 -2.7979 -2.6764 -2.6474 0.1307 0.1329 0.7150 0.7162 1.0733 1.0803 1.2956 1.3016 1.7293 1.7449 2.2914 2.3697 2.4862 2.5516 2.9109 3.0669 3.3433 3.3446 3.4608 3.4887 3.6858 3.7116 3.7312 3.7609 3.9438 3.9490 8.2900 8.2913 9.4471 9.4565 10.6908 10.7224 10.8385 10.8758 k = 0.2679 0.1546 0.4374 ( 3046 PWs) bands (ev): -21.1709 -21.1709 -15.5790 -15.5631 -15.2719 -15.2495 -15.2414 -15.2369 -6.5736 -6.5709 -3.8837 -3.8545 -2.8208 -2.8167 -2.6918 -2.6632 0.1592 0.1616 0.7040 0.7050 1.0538 1.0629 1.3210 1.3253 1.7450 1.7629 2.3104 2.3935 2.4973 2.5637 2.9192 3.0729 3.3512 3.3519 3.4683 3.4922 3.6992 3.7161 3.7479 3.7682 3.9506 3.9549 8.2380 8.2394 9.4037 9.4135 10.6561 10.6795 10.8246 10.8549 k = 0.2602 0.1502 0.4249 ( 3046 PWs) bands (ev): -21.1730 -21.1730 -15.5705 -15.5548 -15.2706 -15.2486 -15.2404 -15.2360 -6.6215 -6.6188 -3.8474 -3.8186 -2.8395 -2.8356 -2.7080 -2.6798 0.1916 0.1942 0.6929 0.6938 1.0287 1.0393 1.3510 1.3543 1.7604 1.7805 2.3316 2.4191 2.5098 2.5773 2.9283 3.0790 3.3588 3.3590 3.4774 3.4962 3.7099 3.7209 3.7650 3.7782 3.9572 3.9607 8.1839 8.1855 9.3592 9.3693 10.6166 10.6330 10.8096 10.8340 k = 0.2526 0.1458 0.4124 ( 3046 PWs) bands (ev): -21.1751 -21.1751 -15.5614 -15.5459 -15.2693 -15.2477 -15.2394 -15.2350 -6.6704 -6.6679 -3.8117 -3.7833 -2.8583 -2.8545 -2.7249 -2.6973 0.2279 0.2306 0.6817 0.6825 1.0006 1.0121 1.3835 1.3860 1.7754 1.7975 2.3546 2.4460 2.5238 2.5922 2.9381 3.0852 3.3653 3.3667 3.4878 3.5008 3.7184 3.7264 3.7819 3.7906 3.9639 3.9666 8.1279 8.1296 9.3138 9.3242 10.5742 10.5851 10.7920 10.8116 k = 0.2449 0.1414 0.3999 ( 3050 PWs) bands (ev): -21.1774 -21.1774 -15.5518 -15.5365 -15.2679 -15.2467 -15.2383 -15.2341 -6.7204 -6.7179 -3.7767 -3.7488 -2.8771 -2.8733 -2.7426 -2.7156 0.2679 0.2708 0.6703 0.6712 0.9710 0.9832 1.4171 1.4192 1.7901 1.8142 2.3791 2.4742 2.5391 2.6083 2.9487 3.0915 3.3716 3.3745 3.4993 3.5059 3.7253 3.7326 3.7986 3.8045 3.9704 3.9723 8.0701 8.0719 9.2675 9.2780 10.5304 10.5370 10.7709 10.7868 k = 0.2372 0.1370 0.3874 ( 3050 PWs) bands (ev): -21.1798 -21.1798 -15.5416 -15.5265 -15.2665 -15.2458 -15.2372 -15.2332 -6.7711 -6.7687 -3.7426 -3.7153 -2.8958 -2.8922 -2.7610 -2.7347 0.3116 0.3147 0.6589 0.6597 0.9409 0.9535 1.4511 1.4530 1.8046 1.8303 2.4047 2.5032 2.5555 2.6254 2.9602 3.0980 3.3777 3.3826 3.5117 3.5117 3.7315 3.7396 3.8150 3.8193 3.9767 3.9780 8.0106 8.0125 9.2204 9.2310 10.4862 10.4894 10.7465 10.7592 k = 0.2296 0.1326 0.3749 ( 3050 PWs) bands (ev): -21.1823 -21.1823 -15.5309 -15.5161 -15.2650 -15.2448 -15.2361 -15.2322 -6.8224 -6.8201 -3.7095 -3.6828 -2.9144 -2.9109 -2.7801 -2.7545 0.3589 0.3623 0.6474 0.6483 0.9110 0.9240 1.4852 1.4869 1.8189 1.8460 2.4313 2.5328 2.5730 2.6434 2.9724 3.1047 3.3838 3.3910 3.5180 3.5246 3.7377 3.7474 3.8310 3.8345 3.9830 3.9836 7.9497 7.9516 9.1726 9.1833 10.4422 10.4428 10.7185 10.7286 k = 0.2219 0.1281 0.3624 ( 3052 PWs) bands (ev): -21.1849 -21.1849 -15.5197 -15.5052 -15.2635 -15.2438 -15.2350 -15.2313 -6.8742 -6.8720 -3.6775 -3.6514 -2.9329 -2.9294 -2.7998 -2.7751 0.4094 0.4131 0.6359 0.6368 0.8819 0.8952 1.5189 1.5205 1.8329 1.8613 2.4585 2.5628 2.5915 2.6621 2.9854 3.1118 3.3898 3.3999 3.5247 3.5377 3.7441 3.7560 3.8465 3.8496 3.9890 3.9890 7.8875 7.8895 9.1242 9.1348 10.3973 10.3989 10.6872 10.6950 k = 0.2143 0.1237 0.3499 ( 3034 PWs) bands (ev): -21.1875 -21.1875 -15.5081 -15.4939 -15.2619 -15.2428 -15.2339 -15.2303 -6.9263 -6.9242 -3.6466 -3.6212 -2.9512 -2.9478 -2.8200 -2.7963 0.4626 0.4669 0.6243 0.6253 0.8540 0.8677 1.5521 1.5537 1.8468 1.8761 2.4862 2.5930 2.6109 2.6813 2.9994 3.1192 3.3961 3.4095 3.5319 3.5510 3.7512 3.7655 3.8616 3.8646 3.9944 3.9949 7.8242 7.8263 9.0753 9.0858 10.3533 10.3566 10.6529 10.6587 k = 0.2066 0.1193 0.3374 ( 3034 PWs) bands (ev): -21.1903 -21.1903 -15.4960 -15.4821 -15.2603 -15.2418 -15.2328 -15.2294 -6.9785 -6.9765 -3.6170 -3.5923 -2.9693 -2.9659 -2.8408 -2.8180 0.5175 0.5227 0.6128 0.6139 0.8282 0.8427 1.5847 1.5864 1.8604 1.8905 2.5141 2.6231 2.6309 2.7009 3.0140 3.1269 3.4025 3.4195 3.5392 3.5638 3.7591 3.7756 3.8762 3.8792 3.9996 4.0005 7.7601 7.7621 9.0260 9.0362 10.3109 10.3155 10.6160 10.6199 k = 0.1990 0.1149 0.3249 ( 3038 PWs) bands (ev): -21.1931 -21.1930 -15.4835 -15.4700 -15.2587 -15.2408 -15.2316 -15.2285 -7.0307 -7.0288 -3.5885 -3.5647 -2.9871 -2.9837 -2.8619 -2.8401 0.5721 0.5787 0.6013 0.6027 0.8063 0.8219 1.6165 1.6184 1.8738 1.9044 2.5421 2.6514 2.6529 2.7207 3.0295 3.1350 3.4092 3.4302 3.5468 3.5762 3.7679 3.7864 3.8903 3.8934 4.0046 4.0059 7.6953 7.6973 8.9762 8.9861 10.2700 10.2757 10.5769 10.5793 k = 0.1913 0.1105 0.3124 ( 3030 PWs) bands (ev): -21.1959 -21.1959 -15.4707 -15.4575 -15.2570 -15.2399 -15.2305 -15.2275 -7.0826 -7.0809 -3.5614 -3.5384 -3.0046 -3.0012 -2.8834 -2.8626 0.5898 0.5905 0.6227 0.6302 0.7930 0.8100 1.6476 1.6497 1.8869 1.9179 2.5700 2.6724 2.6822 2.7407 3.0457 3.1436 3.4164 3.4417 3.5546 3.5880 3.7778 3.7979 3.9038 3.9071 4.0094 4.0110 7.6301 7.6321 8.9262 8.9357 10.2308 10.2374 10.5360 10.5371 k = 0.1837 0.1060 0.2999 ( 3030 PWs) bands (ev): -21.1988 -21.1988 -15.4576 -15.4448 -15.2554 -15.2389 -15.2293 -15.2266 -7.1342 -7.1326 -3.5355 -3.5133 -3.0218 -3.0184 -2.9051 -2.8853 0.5785 0.5795 0.6567 0.6643 0.8007 0.8174 1.6778 1.6801 1.8998 1.9309 2.5976 2.6936 2.7107 2.7607 3.0628 3.1527 3.4240 3.4537 3.5624 3.5989 3.7887 3.8099 3.9168 3.9203 4.0141 4.0159 7.5647 7.5667 8.8759 8.8850 10.1933 10.2005 10.4939 10.4939 k = 0.1760 0.1016 0.2874 ( 3036 PWs) bands (ev): -21.2017 -21.2017 -15.4442 -15.4318 -15.2538 -15.2380 -15.2282 -15.2257 -7.1853 -7.1838 -3.5109 -3.4896 -3.0386 -3.0352 -2.9268 -2.9082 0.5673 0.5684 0.6661 0.6700 0.8402 0.8531 1.7072 1.7097 1.9124 1.9434 2.6249 2.7149 2.7382 2.7806 3.0806 3.1624 3.4321 3.4664 3.5702 3.6090 3.8007 3.8224 3.9293 3.9330 4.0185 4.0204 7.4993 7.5012 8.8256 8.8341 10.1575 10.1651 10.4499 10.4508 k = 0.1684 0.0972 0.2749 ( 3036 PWs) bands (ev): -21.2046 -21.2046 -15.4307 -15.4187 -15.2522 -15.2371 -15.2270 -15.2247 -7.2357 -7.2344 -3.4876 -3.4672 -3.0549 -3.0515 -2.9486 -2.9310 0.5562 0.5575 0.6580 0.6587 0.8999 0.9094 1.7356 1.7384 1.9248 1.9554 2.6517 2.7361 2.7643 2.8006 3.0991 3.1727 3.4408 3.4797 3.5781 3.6182 3.8136 3.8353 3.9412 3.9451 4.0228 4.0247 7.4341 7.4359 8.7752 8.7832 10.1233 10.1312 10.4054 10.4071 k = 0.1607 0.0928 0.2624 ( 3036 PWs) bands (ev): -21.2075 -21.2075 -15.4170 -15.4055 -15.2506 -15.2362 -15.2259 -15.2238 -7.2853 -7.2841 -3.4655 -3.4460 -3.0709 -3.0674 -2.9702 -2.9537 0.5454 0.5468 0.6416 0.6427 0.9681 0.9757 1.7632 1.7662 1.9368 1.9670 2.6778 2.7571 2.7888 2.8207 3.1183 3.1837 3.4503 3.4935 3.5860 3.6266 3.8274 3.8486 3.9525 3.9567 4.0268 4.0287 7.3693 7.3710 8.7248 8.7323 10.0908 10.0989 10.3608 10.3631 k = 0.1531 0.0884 0.2499 ( 3022 PWs) bands (ev): -21.2104 -21.2104 -15.4033 -15.3922 -15.2490 -15.2353 -15.2248 -15.2230 -7.3339 -7.3328 -3.4447 -3.4260 -3.0863 -3.0827 -2.9915 -2.9762 0.5348 0.5362 0.6230 0.6250 1.0402 1.0468 1.7897 1.7930 1.9484 1.9780 2.7034 2.7777 2.8114 2.8409 3.1381 3.1955 3.4605 3.5078 3.5938 3.6342 3.8418 3.8621 3.9633 3.9676 4.0307 4.0324 7.3052 7.3068 8.6747 8.6815 10.0599 10.0681 10.3162 10.3191 k = 0.1454 0.0840 0.2375 ( 3026 PWs) bands (ev): -21.2133 -21.2133 -15.3896 -15.3789 -15.2474 -15.2345 -15.2237 -15.2221 -7.3813 -7.3803 -3.4250 -3.4073 -3.1012 -3.0975 -3.0126 -2.9983 0.5245 0.5260 0.6042 0.6066 1.1145 1.1206 1.8153 1.8188 1.9597 1.9885 2.7282 2.7977 2.8321 2.8611 3.1582 3.2079 3.4713 3.5223 3.6015 3.6411 3.8567 3.8758 3.9736 3.9780 4.0344 4.0358 7.2419 7.2434 8.6249 8.6310 10.0306 10.0387 10.2719 10.2754 k = 0.1378 0.0795 0.2250 ( 3022 PWs) bands (ev): -21.2161 -21.2161 -15.3760 -15.3658 -15.2459 -15.2337 -15.2227 -15.2213 -7.4274 -7.4265 -3.4066 -3.3898 -3.1155 -3.1118 -3.0331 -3.0200 0.5145 0.5160 0.5858 0.5884 1.1898 1.1956 1.8399 1.8436 1.9705 1.9984 2.7522 2.8169 2.8509 2.8809 3.1787 3.2210 3.4829 3.5372 3.6091 3.6475 3.8720 3.8896 3.9832 3.9878 4.0379 4.0389 7.1797 7.1810 8.5754 8.5810 10.0029 10.0109 10.2283 10.2322 k = 0.1301 0.0751 0.2125 ( 3024 PWs) bands (ev): -21.2189 -21.2189 -15.3626 -15.3528 -15.2444 -15.2329 -15.2217 -15.2204 -7.4720 -7.4713 -3.3893 -3.3734 -3.1293 -3.1255 -3.0531 -3.0411 0.5049 0.5064 0.5681 0.5708 1.2655 1.2712 1.8634 1.8674 1.9809 2.0078 2.7754 2.8354 2.8681 2.9001 3.1992 3.2347 3.4951 3.5521 3.6166 3.6532 3.8874 3.9035 3.9923 3.9971 4.0412 4.0417 7.1187 7.1199 8.5266 8.5315 9.9766 9.9845 10.1856 10.1899 k = 0.1224 0.0707 0.2000 ( 3024 PWs) bands (ev): -21.2216 -21.2216 -15.3494 -15.3401 -15.2429 -15.2321 -15.2207 -15.2196 -7.5151 -7.5144 -3.3731 -3.3581 -3.1425 -3.1385 -3.0724 -3.0615 0.4956 0.4972 0.5512 0.5538 1.3408 1.3465 1.8859 1.8900 1.9909 2.0166 2.7977 2.8528 2.8841 2.9183 3.2197 3.2490 3.5080 3.5671 3.6238 3.6585 3.9029 3.9173 4.0009 4.0057 4.0442 4.0443 7.0592 7.0602 8.4786 8.4829 9.9518 9.9594 10.1440 10.1486 k = 0.1148 0.0663 0.1875 ( 3030 PWs) bands (ev): -21.2242 -21.2242 -15.3366 -15.3278 -15.2414 -15.2313 -15.2198 -15.2189 -7.5563 -7.5558 -3.3581 -3.3440 -3.1550 -3.1509 -3.0909 -3.0811 0.4867 0.4883 0.5353 0.5378 1.4153 1.4210 1.9074 1.9115 2.0004 2.0249 2.8191 2.8693 2.8989 2.9352 3.2400 3.2637 3.5214 3.5818 3.6307 3.6634 3.9182 3.9309 4.0089 4.0138 4.0465 4.0472 7.0014 7.0023 8.4316 8.4352 9.9284 9.9356 10.1039 10.1087 k = 0.1071 0.0619 0.1750 ( 3030 PWs) bands (ev): -21.2267 -21.2267 -15.3241 -15.3158 -15.2399 -15.2306 -15.2189 -15.2181 -7.5957 -7.5953 -3.3442 -3.3310 -3.1669 -3.1626 -3.1085 -3.0999 0.4783 0.4799 0.5203 0.5227 1.4882 1.4941 1.9277 1.9319 2.0093 2.0326 2.8397 2.8849 2.9129 2.9507 3.2599 3.2787 3.5353 3.5963 3.6375 3.6678 3.9333 3.9444 4.0163 4.0213 4.0486 4.0500 6.9454 6.9462 8.3857 8.3888 9.9063 9.9131 10.0655 10.0704 k = 0.0995 0.0574 0.1625 ( 3028 PWs) bands (ev): -21.2291 -21.2291 -15.3122 -15.3044 -15.2384 -15.2298 -15.2181 -15.2174 -7.6330 -7.6327 -3.3313 -3.3191 -3.1780 -3.1735 -3.1251 -3.1176 0.4704 0.4719 0.5063 0.5085 1.5592 1.5651 1.9469 1.9511 2.0178 2.0397 2.8593 2.8995 2.9259 2.9648 3.2792 3.2939 3.5495 3.6103 3.6438 3.6719 3.9482 3.9577 4.0232 4.0281 4.0505 4.0526 6.8916 6.8922 8.3413 8.3439 9.8854 9.8918 10.0292 10.0341 k = 0.0918 0.0530 0.1500 ( 3020 PWs) bands (ev): -21.2314 -21.2314 -15.3008 -15.2937 -15.2369 -15.2290 -15.2173 -15.2168 -7.6682 -7.6679 -3.3196 -3.3083 -3.1884 -3.1838 -3.1407 -3.1343 0.4629 0.4644 0.4934 0.4954 1.6275 1.6335 1.9649 1.9690 2.0257 2.0462 2.8779 2.9133 2.9382 2.9774 3.2978 3.3090 3.5639 3.6238 3.6499 3.6757 3.9625 3.9705 4.0295 4.0344 4.0523 4.0551 6.8401 6.8406 8.2986 8.3007 9.8657 9.8715 9.9953 10.0001 k = 0.0842 0.0486 0.1375 ( 3024 PWs) bands (ev): -21.2335 -21.2335 -15.2902 -15.2836 -15.2353 -15.2282 -15.2165 -15.2162 -7.7011 -7.7008 -3.3090 -3.2986 -3.1980 -3.1932 -3.1551 -3.1498 0.4560 0.4574 0.4814 0.4832 1.6927 1.6988 1.9818 1.9857 2.0331 2.0521 2.8954 2.9262 2.9497 2.9884 3.3155 3.3239 3.5782 3.6363 3.6555 3.6791 3.9763 3.9829 4.0353 4.0401 4.0541 4.0574 6.7912 6.7916 8.2578 8.2595 9.8469 9.8520 9.9641 9.9686 k = 0.0765 0.0442 0.1250 ( 3024 PWs) bands (ev): -21.2355 -21.2355 -15.2803 -15.2745 -15.2336 -15.2273 -15.2159 -15.2156 -7.7315 -7.7313 -3.2996 -3.2902 -3.2067 -3.2018 -3.1683 -3.1641 0.4496 0.4509 0.4705 0.4721 1.7543 1.7603 1.9974 2.0011 2.0399 2.0574 2.9118 2.9384 2.9604 2.9979 3.3322 3.3383 3.5924 3.6480 3.6607 3.6821 3.9894 3.9948 4.0407 4.0451 4.0559 4.0596 6.7452 6.7455 8.2193 8.2206 9.8290 9.8334 9.9359 9.9399 k = 0.0689 0.0398 0.1125 ( 3026 PWs) bands (ev): -21.2373 -21.2373 -15.2714 -15.2663 -15.2317 -15.2263 -15.2152 -15.2150 -7.7594 -7.7593 -3.2914 -3.2830 -3.2143 -3.2095 -3.1803 -3.1770 0.4437 0.4450 0.4606 0.4621 1.8117 1.8175 2.0117 2.0151 2.0461 2.0622 2.9271 2.9499 2.9704 3.0058 3.3478 3.3521 3.6062 3.6585 3.6655 3.6847 4.0017 4.0059 4.0455 4.0493 4.0578 4.0617 6.7022 6.7025 8.1833 8.1843 9.8119 9.8155 9.9109 9.9144 k = 0.0612 0.0353 0.1000 ( 3042 PWs) bands (ev): -21.2390 -21.2390 -15.2635 -15.2592 -15.2295 -15.2250 -15.2147 -15.2146 -7.7847 -7.7846 -3.2845 -3.2773 -3.2207 -3.2162 -3.1909 -3.1885 0.4385 0.4396 0.4517 0.4530 1.8644 1.8701 2.0247 2.0277 2.0518 2.0663 2.9411 2.9606 2.9795 3.0121 3.3620 3.3650 3.6194 3.6677 3.6698 3.6869 4.0130 4.0162 4.0499 4.0528 4.0599 4.0636 6.6627 6.6629 8.1501 8.1508 9.7956 9.7984 9.8892 9.8920 k = 0.0536 0.0309 0.0875 ( 3046 PWs) bands (ev): -21.2405 -21.2405 -15.2568 -15.2535 -15.2270 -15.2236 -15.2142 -15.2141 -7.8072 -7.8072 -3.2790 -3.2732 -3.2257 -3.2217 -3.2003 -3.1986 0.4338 0.4348 0.4439 0.4450 1.9120 1.9174 2.0363 2.0388 2.0569 2.0699 2.9540 2.9708 2.9878 3.0171 3.3750 3.3770 3.6320 3.6737 3.6755 3.6889 4.0232 4.0254 4.0540 4.0557 4.0623 4.0654 6.6269 6.6270 8.1200 8.1205 9.7802 9.7822 9.8708 9.8730 k = 0.0459 0.0265 0.0750 ( 3050 PWs) bands (ev): -21.2419 -21.2419 -15.2513 -15.2490 -15.2242 -15.2218 -15.2138 -15.2137 -7.8269 -7.8269 -3.2751 -3.2708 -3.2290 -3.2259 -3.2083 -3.2073 0.4297 0.4306 0.4371 0.4381 1.9541 1.9590 2.0466 2.0485 2.0614 2.0729 2.9657 2.9802 2.9951 3.0205 3.3865 3.3877 3.6437 3.6771 3.6819 3.6905 4.0320 4.0334 4.0578 4.0583 4.0646 4.0671 6.5951 6.5952 8.0933 8.0936 9.7659 9.7672 9.8556 9.8572 k = 0.0383 0.0221 0.0625 ( 3051 PWs) bands (ev): -21.2430 -21.2430 -15.2471 -15.2457 -15.2213 -15.2198 -15.2134 -15.2134 -7.8438 -7.8437 -3.2728 -3.2700 -3.2307 -3.2286 -3.2150 -3.2144 0.4263 0.4270 0.4314 0.4322 1.9904 1.9947 2.0554 2.0567 2.0653 2.0754 2.9763 2.9888 3.0014 3.0226 3.3964 3.3971 3.6544 3.6802 3.6865 3.6919 4.0393 4.0399 4.0609 4.0614 4.0668 4.0686 6.5676 6.5677 8.0703 8.0704 9.7531 9.7538 9.8433 9.8444 k = 0.0306 0.0177 0.0500 ( 3051 PWs) bands (ev): -21.2439 -21.2439 -15.2441 -15.2434 -15.2185 -15.2177 -15.2131 -15.2131 -7.8576 -7.8576 -3.2719 -3.2704 -3.2312 -3.2301 -3.2204 -3.2202 0.4234 0.4240 0.4267 0.4273 2.0205 2.0241 2.0628 2.0635 2.0687 2.0773 2.9858 2.9964 3.0066 3.0233 3.4047 3.4050 3.6640 3.6828 3.6893 3.6932 4.0446 4.0448 4.0638 4.0649 4.0687 4.0699 6.5447 6.5447 8.0511 8.0512 9.7420 9.7424 9.8336 9.8343 k = 0.0230 0.0133 0.0375 ( 3049 PWs) bands (ev): -21.2446 -21.2446 -15.2420 -15.2417 -15.2160 -15.2157 -15.2129 -15.2129 -7.8684 -7.8684 -3.2720 -3.2714 -3.2310 -3.2305 -3.2246 -3.2246 0.4212 0.4217 0.4231 0.4236 2.0442 2.0469 2.0687 2.0688 2.0715 2.0786 2.9943 3.0028 3.0105 3.0227 3.4112 3.4114 3.6724 3.6851 3.6905 3.6941 4.0483 4.0483 4.0668 4.0680 4.0702 4.0709 6.5265 6.5265 8.0359 8.0359 9.7330 9.7332 9.8263 9.8267 k = 0.0153 0.0088 0.0250 ( 3061 PWs) bands (ev): -21.2452 -21.2452 -15.2408 -15.2407 -15.2142 -15.2141 -15.2127 -15.2127 -7.8762 -7.8762 -3.2725 -3.2724 -3.2305 -3.2304 -3.2277 -3.2276 0.4197 0.4200 0.4205 0.4208 2.0611 2.0627 2.0729 2.0730 2.0742 2.0794 3.0017 3.0078 3.0130 3.0208 3.4159 3.4159 3.6795 3.6869 3.6907 3.6940 4.0505 4.0505 4.0695 4.0704 4.0713 4.0717 6.5134 6.5134 8.0249 8.0249 9.7264 9.7265 9.8212 9.8215 k = 0.0077 0.0044 0.0125 ( 3073 PWs) bands (ev): -21.2455 -21.2455 -15.2401 -15.2401 -15.2130 -15.2130 -15.2126 -15.2126 -7.8809 -7.8809 -3.2731 -3.2731 -3.2302 -3.2302 -3.2295 -3.2294 0.4188 0.4189 0.4190 0.4192 2.0702 2.0705 2.0763 2.0768 2.0769 2.0795 3.0080 3.0113 3.0139 3.0176 3.4186 3.4186 3.6851 3.6883 3.6903 3.6924 4.0517 4.0517 4.0713 4.0718 4.0719 4.0721 6.5055 6.5055 8.0183 8.0183 9.7223 9.7223 9.8182 9.8183 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -21.2456 -21.2456 -15.2399 -15.2399 -15.2127 -15.2127 -15.2126 -15.2126 -7.8824 -7.8824 -3.2733 -3.2733 -3.2301 -3.2301 -3.2301 -3.2301 0.4185 0.4185 0.4185 0.4185 2.0722 2.0722 2.0787 2.0787 2.0787 2.0787 3.0134 3.0134 3.0134 3.0134 3.4196 3.4196 3.6895 3.6895 3.6895 3.6895 4.0520 4.0520 4.0722 4.0722 4.0722 4.0722 6.5028 6.5028 8.0161 8.0161 9.7210 9.7210 9.8173 9.8173 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -21.2456 -21.2456 -15.2399 -15.2399 -15.2127 -15.2127 -15.2126 -15.2126 -7.8824 -7.8824 -3.2733 -3.2733 -3.2301 -3.2301 -3.2301 -3.2301 0.4185 0.4185 0.4185 0.4185 2.0722 2.0722 2.0787 2.0787 2.0787 2.0787 3.0134 3.0134 3.0134 3.0134 3.4196 3.4196 3.6895 3.6895 3.6895 3.6895 4.0520 4.0520 4.0722 4.0722 4.0722 4.0722 6.5028 6.5028 8.0161 8.0161 9.7210 9.7210 9.8173 9.8173 k = 0.0125 0.0072 0.0051 ( 3080 PWs) bands (ev): -21.2455 -21.2455 -15.2401 -15.2401 -15.2130 -15.2130 -15.2127 -15.2127 -7.8809 -7.8809 -3.2731 -3.2731 -3.2301 -3.2301 -3.2296 -3.2295 0.4188 0.4190 0.4190 0.4191 2.0703 2.0703 2.0766 2.0766 2.0768 2.0796 3.0078 3.0125 3.0125 3.0178 3.4186 3.4186 3.6850 3.6894 3.6894 3.6925 4.0517 4.0517 4.0713 4.0719 4.0720 4.0720 6.5055 6.5055 8.0183 8.0183 9.7223 9.7223 9.8183 9.8183 k = 0.0250 0.0144 0.0102 ( 3065 PWs) bands (ev): -21.2452 -21.2452 -15.2407 -15.2407 -15.2141 -15.2141 -15.2128 -15.2128 -7.8762 -7.8762 -3.2724 -3.2724 -3.2302 -3.2302 -3.2280 -3.2279 0.4200 0.4203 0.4203 0.4205 2.0613 2.0613 2.0735 2.0735 2.0741 2.0796 3.0013 3.0103 3.0103 3.0212 3.4159 3.4159 3.6790 3.6889 3.6889 3.6940 4.0505 4.0505 4.0693 4.0703 4.0715 4.0715 6.5134 6.5134 8.0249 8.0249 9.7264 9.7264 9.8214 9.8234 k = 0.0375 0.0217 0.0153 ( 3059 PWs) bands (ev): -21.2446 -21.2446 -15.2419 -15.2419 -15.2159 -15.2159 -15.2129 -15.2129 -7.8684 -7.8684 -3.2715 -3.2715 -3.2302 -3.2302 -3.2253 -3.2252 0.4220 0.4224 0.4224 0.4227 2.0442 2.0442 2.0705 2.0707 2.0707 2.0786 2.9938 3.0064 3.0064 3.0234 3.4112 3.4112 3.6717 3.6882 3.6882 3.6938 4.0485 4.0485 4.0663 4.0676 4.0708 4.0708 6.5265 6.5265 8.0359 8.0359 9.7331 9.7331 9.8266 9.8266 k = 0.0500 0.0289 0.0204 ( 3059 PWs) bands (ev): -21.2439 -21.2439 -15.2437 -15.2437 -15.2181 -15.2181 -15.2131 -15.2131 -7.8576 -7.8576 -3.2707 -3.2707 -3.2299 -3.2299 -3.2216 -3.2215 0.4248 0.4255 0.4255 0.4258 2.0198 2.0198 2.0659 2.0673 2.0673 2.0767 2.9852 3.0011 3.0011 3.0244 3.4048 3.4048 3.6630 3.6871 3.6871 3.6919 4.0455 4.0455 4.0622 4.0637 4.0701 4.0701 6.5447 6.5447 8.0510 8.0510 9.7422 9.7422 9.8341 9.8341 k = 0.0625 0.0361 0.0255 ( 3053 PWs) bands (ev): -21.2430 -21.2430 -15.2465 -15.2465 -15.2205 -15.2205 -15.2134 -15.2133 -7.8438 -7.8438 -3.2702 -3.2702 -3.2287 -3.2287 -3.2169 -3.2167 0.4285 0.4293 0.4293 0.4298 1.9888 1.9888 2.0604 2.0631 2.0631 2.0738 2.9758 2.9944 2.9944 3.0242 3.3966 3.3966 3.6531 3.6857 3.6857 3.6884 4.0415 4.0415 4.0572 4.0587 4.0695 4.0695 6.5676 6.5676 8.0701 8.0701 9.7536 9.7536 9.8441 9.8441 k = 0.0750 0.0433 0.0306 ( 3047 PWs) bands (ev): -21.2419 -21.2419 -15.2503 -15.2503 -15.2230 -15.2230 -15.2137 -15.2137 -7.8270 -7.8270 -3.2707 -3.2707 -3.2264 -3.2264 -3.2112 -3.2110 0.4331 0.4341 0.4341 0.4345 1.9514 1.9514 2.0540 2.0580 2.0580 2.0700 2.9653 2.9864 2.9864 3.0227 3.3868 3.3868 3.6420 3.6832 3.6839 3.6839 4.0366 4.0366 4.0516 4.0526 4.0690 4.0690 6.5950 6.5950 8.0930 8.0930 9.7669 9.7669 9.8567 9.8567 k = 0.0875 0.0505 0.0357 ( 3047 PWs) bands (ev): -21.2405 -21.2405 -15.2554 -15.2554 -15.2251 -15.2251 -15.2140 -15.2140 -7.8073 -7.8073 -3.2723 -3.2723 -3.2226 -3.2226 -3.2045 -3.2042 0.4385 0.4397 0.4397 0.4402 1.9079 1.9079 2.0465 2.0519 2.0519 2.0651 2.9539 2.9772 2.9772 3.0199 3.3755 3.3755 3.6300 3.6763 3.6817 3.6817 4.0308 4.0308 4.0453 4.0457 4.0687 4.0687 6.6266 6.6266 8.1192 8.1192 9.7819 9.7819 9.8723 9.8723 k = 0.1000 0.0577 0.0408 ( 3038 PWs) bands (ev): -21.2390 -21.2390 -15.2618 -15.2618 -15.2270 -15.2270 -15.2144 -15.2144 -7.7849 -7.7849 -3.2752 -3.2752 -3.2172 -3.2172 -3.1968 -3.1965 0.4448 0.4462 0.4462 0.4466 1.8588 1.8588 2.0382 2.0449 2.0449 2.0591 2.9417 2.9669 2.9669 3.0157 3.3629 3.3629 3.6171 3.6679 3.6791 3.6791 4.0245 4.0245 4.0380 4.0385 4.0685 4.0685 6.6622 6.6622 8.1486 8.1486 9.7983 9.7983 9.8909 9.8909 k = 0.1125 0.0650 0.0459 ( 3038 PWs) bands (ev): -21.2374 -21.2374 -15.2694 -15.2694 -15.2286 -15.2286 -15.2149 -15.2149 -7.7597 -7.7597 -3.2794 -3.2794 -3.2103 -3.2103 -3.1882 -3.1879 0.4520 0.4535 0.4535 0.4540 1.8046 1.8046 2.0287 2.0368 2.0368 2.0520 2.9286 2.9555 2.9555 3.0100 3.3489 3.3489 3.6035 3.6579 3.6761 3.6761 4.0176 4.0176 4.0296 4.0315 4.0685 4.0685 6.7013 6.7013 8.1807 8.1807 9.8161 9.8162 9.9127 9.9127 k = 0.1250 0.0722 0.0510 ( 3044 PWs) bands (ev): -21.2355 -21.2355 -15.2781 -15.2781 -15.2299 -15.2299 -15.2154 -15.2154 -7.7320 -7.7320 -3.2846 -3.2846 -3.2022 -3.2022 -3.1788 -3.1785 0.4600 0.4617 0.4617 0.4621 1.7456 1.7456 2.0182 2.0277 2.0277 2.0437 2.9146 2.9430 2.9430 3.0028 3.3339 3.3339 3.5892 3.6464 3.6726 3.6726 4.0104 4.0104 4.0207 4.0242 4.0685 4.0685 6.7437 6.7437 8.2152 8.2152 9.8353 9.8353 9.9375 9.9375 k = 0.1375 0.0794 0.0561 ( 3044 PWs) bands (ev): -21.2336 -21.2336 -15.2878 -15.2878 -15.2311 -15.2311 -15.2159 -15.2159 -7.7019 -7.7019 -3.2907 -3.2907 -3.1929 -3.1929 -3.1685 -3.1682 0.4688 0.4708 0.4708 0.4712 1.6824 1.6824 2.0067 2.0175 2.0175 2.0343 2.8999 2.9295 2.9295 2.9941 3.3181 3.3181 3.5746 3.6338 3.6687 3.6687 4.0030 4.0030 4.0113 4.0168 4.0686 4.0686 6.7890 6.7890 8.2516 8.2516 9.8558 9.8558 9.9652 9.9652 k = 0.1500 0.0866 0.0612 ( 3035 PWs) bands (ev): -21.2314 -21.2314 -15.2983 -15.2983 -15.2321 -15.2321 -15.2165 -15.2165 -7.6694 -7.6694 -3.2976 -3.2976 -3.1826 -3.1826 -3.1575 -3.1571 0.4786 0.4808 0.4808 0.4810 1.6156 1.6156 1.9941 2.0063 2.0063 2.0236 2.8844 2.9150 2.9150 2.9839 3.3016 3.3016 3.5599 3.6200 3.6645 3.6645 3.9956 3.9956 4.0017 4.0093 4.0688 4.0688 6.8369 6.8369 8.2895 8.2895 9.8779 9.8779 9.9956 9.9956 k = 0.1625 0.0938 0.0663 ( 3035 PWs) bands (ev): -21.2292 -21.2292 -15.3095 -15.3095 -15.2331 -15.2331 -15.2171 -15.2171 -7.6348 -7.6348 -3.3053 -3.3053 -3.1714 -3.1714 -3.1457 -3.1453 0.4892 0.4916 0.4916 0.4918 1.5456 1.5456 1.9804 1.9939 1.9939 2.0117 2.8682 2.8993 2.8993 2.9721 3.2846 3.2846 3.5450 3.6053 3.6599 3.6599 3.9882 3.9882 3.9919 4.0019 4.0690 4.0690 6.8872 6.8872 8.3285 8.3285 9.9016 9.9016 10.0282 10.0282 k = 0.1750 0.1010 0.0714 ( 3035 PWs) bands (ev): -21.2268 -21.2268 -15.3213 -15.3213 -15.2340 -15.2340 -15.2177 -15.2177 -7.5982 -7.5982 -3.3137 -3.3137 -3.1595 -3.1595 -3.1333 -3.1329 0.5007 0.5033 0.5033 0.5033 1.4729 1.4729 1.9654 1.9804 1.9804 1.9983 2.8514 2.8826 2.8826 2.9588 3.2674 3.2674 3.5302 3.5899 3.6550 3.6550 3.9810 3.9810 3.9821 3.9946 4.0693 4.0693 6.9395 6.9395 8.3681 8.3681 9.9273 9.9273 10.0630 10.0630 k = 0.1875 0.1083 0.0765 ( 3029 PWs) bands (ev): -21.2243 -21.2243 -15.3336 -15.3336 -15.2349 -15.2349 -15.2184 -15.2184 -7.5598 -7.5598 -3.3226 -3.3226 -3.1468 -3.1468 -3.1204 -3.1199 0.5131 0.5158 0.5158 0.5158 1.3982 1.3982 1.9493 1.9657 1.9657 1.9836 2.8340 2.8648 2.8649 2.9439 3.2502 3.2502 3.5158 3.5739 3.6498 3.6498 3.9723 3.9740 3.9740 3.9873 4.0696 4.0696 6.9934 6.9934 8.4081 8.4081 9.9548 9.9548 10.0994 10.0994 k = 0.2000 0.1155 0.0816 ( 3035 PWs) bands (ev): -21.2218 -21.2218 -15.3463 -15.3463 -15.2358 -15.2358 -15.2191 -15.2191 -7.5197 -7.5197 -3.3321 -3.3321 -3.1337 -3.1337 -3.1068 -3.1064 0.5264 0.5291 0.5293 0.5293 1.3218 1.3218 1.9320 1.9498 1.9498 1.9675 2.8162 2.8459 2.8459 2.9275 3.2332 3.2332 3.5017 3.5577 3.6443 3.6443 3.9626 3.9673 3.9673 3.9802 4.0699 4.0699 7.0489 7.0489 8.4480 8.4480 9.9844 9.9844 10.1372 10.1372 k = 0.2125 0.1227 0.0868 ( 3035 PWs) bands (ev): -21.2191 -21.2191 -15.3593 -15.3593 -15.2366 -15.2366 -15.2198 -15.2198 -7.4782 -7.4782 -3.3421 -3.3421 -3.1200 -3.1200 -3.0929 -3.0924 0.5406 0.5432 0.5436 0.5436 1.2443 1.2443 1.9134 1.9326 1.9326 1.9498 2.7979 2.8260 2.8260 2.9099 3.2165 3.2165 3.4882 3.5414 3.6387 3.6388 3.9531 3.9609 3.9609 3.9732 4.0703 4.0703 7.1054 7.1054 8.4877 8.4877 10.0160 10.0160 10.1762 10.1762 k = 0.2250 0.1299 0.0919 ( 3023 PWs) bands (ev): -21.2164 -21.2164 -15.3725 -15.3725 -15.2375 -15.2375 -15.2205 -15.2205 -7.4355 -7.4355 -3.3526 -3.3526 -3.1059 -3.1059 -3.0786 -3.0781 0.5557 0.5583 0.5587 0.5587 1.1663 1.1663 1.8936 1.9143 1.9143 1.9307 2.7795 2.8052 2.8052 2.8910 3.2005 3.2005 3.4754 3.5252 3.6331 3.6331 3.9439 3.9550 3.9550 3.9664 4.0706 4.0706 7.1629 7.1629 8.5267 8.5267 10.0497 10.0497 10.2160 10.2160 k = 0.2375 0.1371 0.0970 ( 3023 PWs) bands (ev): -21.2137 -21.2137 -15.3859 -15.3859 -15.2383 -15.2383 -15.2212 -15.2212 -7.3918 -7.3918 -3.3635 -3.3635 -3.0915 -3.0915 -3.0640 -3.0635 0.5716 0.5741 0.5747 0.5747 1.0880 1.0880 1.8725 1.8946 1.8946 1.9101 2.7608 2.7835 2.7835 2.8712 3.1850 3.1850 3.4632 3.5093 3.6274 3.6274 3.9351 3.9493 3.9493 3.9597 4.0710 4.0710 7.2208 7.2208 8.5650 8.5650 10.0853 10.0853 10.2564 10.2564 k = 0.2500 0.1443 0.1021 ( 3028 PWs) bands (ev): -21.2110 -21.2110 -15.3993 -15.3993 -15.2391 -15.2391 -15.2219 -15.2219 -7.3473 -7.3473 -3.3748 -3.3748 -3.0769 -3.0769 -3.0492 -3.0487 0.5885 0.5909 0.5916 0.5916 1.0101 1.0101 1.8502 1.8737 1.8737 1.8879 2.7421 2.7611 2.7611 2.8504 3.1703 3.1703 3.4517 3.4938 3.6216 3.6216 3.9266 3.9439 3.9439 3.9531 4.0714 4.0714 7.2791 7.2791 8.6025 8.6025 10.1226 10.1226 10.2970 10.2970 k = 0.2625 0.1516 0.1072 ( 3028 PWs) bands (ev): -21.2082 -21.2082 -15.4127 -15.4127 -15.2399 -15.2399 -15.2227 -15.2227 -7.3022 -7.3022 -3.3864 -3.3864 -3.0622 -3.0622 -3.0343 -3.0338 0.6062 0.6084 0.6093 0.6093 0.9328 0.9328 1.8265 1.8515 1.8515 1.8642 2.7236 2.7382 2.7382 2.8291 3.1565 3.1565 3.4410 3.4789 3.6160 3.6160 3.9185 3.9389 3.9389 3.9467 4.0717 4.0717 7.3372 7.3372 8.6390 8.6390 10.1615 10.1615 10.3377 10.3377 k = 0.2750 0.1588 0.1123 ( 3025 PWs) bands (ev): -21.2055 -21.2055 -15.4259 -15.4259 -15.2407 -15.2407 -15.2234 -15.2234 -7.2569 -7.2569 -3.3982 -3.3982 -3.0474 -3.0474 -3.0194 -3.0189 0.6248 0.6268 0.6278 0.6278 0.8568 0.8568 1.8017 1.8281 1.8281 1.8390 2.7053 2.7151 2.7151 2.8073 3.1435 3.1435 3.4311 3.4648 3.6105 3.6105 3.9109 3.9343 3.9343 3.9405 4.0721 4.0721 7.3950 7.3950 8.6746 8.6746 10.2019 10.2019 10.3781 10.3781 k = 0.2875 0.1660 0.1174 ( 3025 PWs) bands (ev): -21.2028 -21.2028 -15.4389 -15.4389 -15.2415 -15.2415 -15.2241 -15.2241 -7.2116 -7.2116 -3.4103 -3.4103 -3.0327 -3.0327 -3.0045 -3.0040 0.6442 0.6460 0.6471 0.6471 0.7823 0.7823 1.7757 1.8035 1.8035 1.8124 2.6874 2.6918 2.6918 2.7854 3.1314 3.1314 3.4220 3.4514 3.6051 3.6051 3.9038 3.9300 3.9300 3.9343 4.0725 4.0725 7.4519 7.4519 8.7093 8.7093 10.2433 10.2433 10.4180 10.4181 k = 0.3000 0.1732 0.1225 ( 3025 PWs) bands (ev): -21.2001 -21.2001 -15.4516 -15.4516 -15.2422 -15.2422 -15.2248 -15.2248 -7.1665 -7.1665 -3.4224 -3.4224 -3.0181 -3.0181 -2.9898 -2.9893 0.6645 0.6661 0.6667 0.6667 0.7102 0.7102 1.7486 1.7778 1.7778 1.7844 2.6688 2.6688 2.6701 2.7635 3.1202 3.1202 3.4135 3.4388 3.5999 3.5999 3.8972 3.9259 3.9259 3.9284 4.0729 4.0729 7.5078 7.5078 8.7432 8.7432 10.2856 10.2856 10.4572 10.4572 k = 0.3125 0.1804 0.1276 ( 3025 PWs) bands (ev): -21.1975 -21.1975 -15.4640 -15.4640 -15.2429 -15.2429 -15.2255 -15.2255 -7.1220 -7.1220 -3.4347 -3.4347 -3.0038 -3.0038 -2.9754 -2.9749 0.6387 0.6387 0.6856 0.6869 0.6888 0.6888 1.7204 1.7510 1.7510 1.7552 2.6461 2.6461 2.6534 2.7418 3.1098 3.1098 3.4057 3.4272 3.5950 3.5950 3.8911 3.9222 3.9222 3.9226 4.0733 4.0733 7.5622 7.5622 8.7764 8.7764 10.3285 10.3285 10.4954 10.4954 k = 0.3250 0.1876 0.1327 ( 3028 PWs) bands (ev): -21.1950 -21.1950 -15.4760 -15.4760 -15.2436 -15.2436 -15.2262 -15.2261 -7.0783 -7.0783 -3.4469 -3.4469 -2.9899 -2.9899 -2.9614 -2.9609 0.5714 0.5714 0.7075 0.7084 0.7100 0.7100 1.6913 1.7231 1.7231 1.7248 2.6240 2.6240 2.6375 2.7206 3.1002 3.1002 3.3986 3.4164 3.5903 3.5903 3.8855 3.9169 3.9188 3.9188 4.0736 4.0736 7.6147 7.6147 8.8089 8.8089 10.3717 10.3717 10.5324 10.5324 k = 0.3375 0.1949 0.1378 ( 3028 PWs) bands (ev): -21.1925 -21.1925 -15.4874 -15.4874 -15.2443 -15.2443 -15.2268 -15.2268 -7.0358 -7.0358 -3.4589 -3.4589 -2.9764 -2.9764 -2.9478 -2.9473 0.5069 0.5069 0.7302 0.7307 0.7322 0.7322 1.6614 1.6935 1.6945 1.6945 2.6027 2.6027 2.6225 2.7001 3.0915 3.0915 3.3921 3.4066 3.5859 3.5859 3.8805 3.9115 3.9156 3.9156 4.0740 4.0740 7.6650 7.6650 8.8408 8.8408 10.4149 10.4149 10.5680 10.5680 k = 0.3500 0.2021 0.1429 ( 3031 PWs) bands (ev): -21.1902 -21.1902 -15.4982 -15.4982 -15.2449 -15.2449 -15.2274 -15.2274 -6.9947 -6.9947 -3.4708 -3.4708 -2.9634 -2.9634 -2.9347 -2.9343 0.4457 0.4457 0.7535 0.7536 0.7549 0.7549 1.6309 1.6613 1.6651 1.6651 2.5824 2.5825 2.6084 2.6803 3.0835 3.0836 3.3861 3.3977 3.5818 3.5818 3.8760 3.9061 3.9126 3.9126 4.0743 4.0743 7.7127 7.7127 8.8722 8.8722 10.4579 10.4579 10.6019 10.6019 k = 0.3625 0.2093 0.1480 ( 3025 PWs) bands (ev): -21.1880 -21.1880 -15.5085 -15.5085 -15.2455 -15.2455 -15.2280 -15.2279 -6.9554 -6.9554 -3.4824 -3.4824 -2.9511 -2.9511 -2.9223 -2.9219 0.3882 0.3882 0.7771 0.7774 0.7782 0.7782 1.5998 1.6286 1.6353 1.6353 2.5633 2.5633 2.5955 2.6614 3.0764 3.0764 3.3807 3.3897 3.5780 3.5780 3.8721 3.9011 3.9100 3.9100 4.0747 4.0747 7.7574 7.7574 8.9029 8.9029 10.5004 10.5004 10.6341 10.6342 k = 0.3750 0.2165 0.1531 ( 3025 PWs) bands (ev): -21.1859 -21.1859 -15.5180 -15.5180 -15.2461 -15.2461 -15.2285 -15.2285 -6.9181 -6.9181 -3.4935 -3.4935 -2.9395 -2.9395 -2.9106 -2.9102 0.3346 0.3346 0.8010 0.8017 0.8017 0.8018 1.5685 1.5955 1.6051 1.6051 2.5455 2.5455 2.5837 2.6437 3.0699 3.0699 3.3759 3.3826 3.5745 3.5745 3.8686 3.8962 3.9075 3.9075 4.0750 4.0750 7.7990 7.7990 8.9330 8.9330 10.5423 10.5424 10.6642 10.6647 k = 0.3875 0.2237 0.1582 ( 3031 PWs) bands (ev): -21.1840 -21.1840 -15.5268 -15.5268 -15.2466 -15.2466 -15.2290 -15.2290 -6.8832 -6.8832 -3.5041 -3.5041 -2.9287 -2.9287 -2.8998 -2.8994 0.2852 0.2852 0.8253 0.8255 0.8255 0.8266 1.5373 1.5623 1.5750 1.5750 2.5291 2.5291 2.5731 2.6270 3.0641 3.0641 3.3714 3.3763 3.5714 3.5714 3.8658 3.8915 3.9053 3.9053 4.0752 4.0752 7.8370 7.8370 8.9621 8.9621 10.5835 10.5835 10.6921 10.6921 k = 0.4000 0.2309 0.1633 ( 3025 PWs) bands (ev): -21.1823 -21.1823 -15.5348 -15.5348 -15.2470 -15.2470 -15.2294 -15.2294 -6.8511 -6.8511 -3.5140 -3.5140 -2.9188 -2.9188 -2.8898 -2.8895 0.2402 0.2402 0.8492 0.8492 0.8497 0.8515 1.5063 1.5293 1.5452 1.5452 2.5142 2.5142 2.5638 2.6117 3.0590 3.0590 3.3675 3.3709 3.5686 3.5686 3.8634 3.8871 3.9034 3.9034 4.0755 4.0755 7.8714 7.8714 8.9901 8.9901 10.6236 10.6236 10.7179 10.7179 k = 0.4125 0.2382 0.1684 ( 3034 PWs) bands (ev): -21.1807 -21.1807 -15.5420 -15.5420 -15.2475 -15.2475 -15.2298 -15.2298 -6.8218 -6.8218 -3.5231 -3.5231 -2.9099 -2.9099 -2.8808 -2.8805 0.2000 0.2000 0.8726 0.8726 0.8740 0.8762 1.4761 1.4969 1.5162 1.5162 2.5009 2.5009 2.5558 2.5977 3.0545 3.0545 3.3640 3.3662 3.5661 3.5661 3.8616 3.8829 3.9016 3.9016 4.0757 4.0757 7.9019 7.9019 9.0165 9.0165 10.6627 10.6627 10.7413 10.7414 k = 0.4250 0.2454 0.1735 ( 3037 PWs) bands (ev): -21.1793 -21.1793 -15.5482 -15.5482 -15.2478 -15.2478 -15.2302 -15.2302 -6.7959 -6.7959 -3.5313 -3.5313 -2.9021 -2.9021 -2.8729 -2.8726 0.1647 0.1647 0.8952 0.8952 0.8979 0.9004 1.4470 1.4657 1.4884 1.4884 2.4892 2.4892 2.5492 2.5850 3.0506 3.0506 3.3610 3.3623 3.5639 3.5639 3.8603 3.8790 3.9001 3.9001 4.0759 4.0759 7.9285 7.9285 9.0409 9.0409 10.7002 10.7003 10.7627 10.7627 k = 0.4375 0.2526 0.1786 ( 3043 PWs) bands (ev): -21.1782 -21.1782 -15.5536 -15.5536 -15.2481 -15.2481 -15.2305 -15.2305 -6.7735 -6.7735 -3.5385 -3.5385 -2.8953 -2.8953 -2.8661 -2.8659 0.1346 0.1346 0.9166 0.9166 0.9208 0.9235 1.4199 1.4361 1.4624 1.4624 2.4793 2.4793 2.5440 2.5738 3.0473 3.0473 3.3584 3.3591 3.5621 3.5621 3.8594 3.8753 3.8988 3.8988 4.0761 4.0761 7.9510 7.9510 9.0629 9.0629 10.7353 10.7353 10.7829 10.7829 k = 0.4500 0.2598 0.1837 ( 3031 PWs) bands (ev): -21.1772 -21.1772 -15.5581 -15.5581 -15.2484 -15.2484 -15.2307 -15.2307 -6.7548 -6.7548 -3.5446 -3.5446 -2.8897 -2.8897 -2.8604 -2.8602 0.1096 0.1096 0.9361 0.9361 0.9420 0.9449 1.3954 1.4090 1.4391 1.4391 2.4712 2.4712 2.5403 2.5641 3.0447 3.0447 3.3563 3.3566 3.5607 3.5607 3.8591 3.8721 3.8978 3.8978 4.0762 4.0762 7.9694 7.9694 9.0818 9.0818 10.7652 10.7652 10.8043 10.8043 k = 0.4625 0.2670 0.1888 ( 3037 PWs) bands (ev): -21.1764 -21.1764 -15.5615 -15.5615 -15.2486 -15.2486 -15.2309 -15.2309 -6.7400 -6.7400 -3.5494 -3.5494 -2.8853 -2.8853 -2.8559 -2.8558 0.0901 0.0901 0.9528 0.9528 0.9607 0.9633 1.3746 1.3854 1.4193 1.4193 2.4648 2.4648 2.5380 2.5558 3.0427 3.0427 3.3546 3.3546 3.5595 3.5595 3.8593 3.8691 3.8970 3.8970 4.0763 4.0763 7.9837 7.9837 9.0971 9.0971 10.7860 10.7860 10.8299 10.8299 k = 0.4750 0.2742 0.1939 ( 3031 PWs) bands (ev): -21.1759 -21.1759 -15.5640 -15.5640 -15.2487 -15.2487 -15.2311 -15.2311 -6.7294 -6.7294 -3.5529 -3.5529 -2.8821 -2.8821 -2.8527 -2.8526 0.0761 0.0761 0.9658 0.9658 0.9757 0.9778 1.3589 1.3664 1.4041 1.4041 2.4602 2.4602 2.5372 2.5491 3.0412 3.0412 3.3533 3.3534 3.5587 3.5587 3.8599 3.8665 3.8964 3.8964 4.0764 4.0764 7.9939 7.9939 9.1085 9.1085 10.7983 10.7983 10.8499 10.8502 k = 0.4875 0.2815 0.1990 ( 3040 PWs) bands (ev): -21.1755 -21.1755 -15.5655 -15.5655 -15.2488 -15.2488 -15.2312 -15.2312 -6.7229 -6.7229 -3.5550 -3.5550 -2.8802 -2.8802 -2.8508 -2.8507 0.0677 0.0677 0.9741 0.9741 0.9858 0.9869 1.3495 1.3534 1.3944 1.3944 2.4574 2.4574 2.5379 2.5438 3.0402 3.0402 3.3525 3.3526 3.5582 3.5582 3.8609 3.8643 3.8960 3.8960 4.0765 4.0765 8.0000 8.0000 9.1154 9.1154 10.8048 10.8048 10.8546 10.8548 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5661 -15.5661 -15.2489 -15.2489 -15.2312 -15.2312 -6.7208 -6.7208 -3.5557 -3.5557 -2.8795 -2.8795 -2.8501 -2.8501 0.0648 0.0648 0.9770 0.9770 0.9897 0.9897 1.3476 1.3476 1.3911 1.3911 2.4565 2.4565 2.5401 2.5401 3.0399 3.0399 3.3523 3.3523 3.5580 3.5580 3.8624 3.8624 3.8959 3.8959 4.0765 4.0765 8.0020 8.0020 9.1178 9.1178 10.8069 10.8069 10.8563 10.8563 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5661 -15.5661 -15.2489 -15.2489 -15.2312 -15.2312 -6.7208 -6.7208 -3.5557 -3.5557 -2.8795 -2.8795 -2.8501 -2.8501 0.0648 0.0648 0.9770 0.9770 0.9897 0.9897 1.3476 1.3476 1.3911 1.3911 2.4565 2.4565 2.5401 2.5401 3.0399 3.0399 3.3523 3.3523 3.5580 3.5580 3.8624 3.8624 3.8959 3.8959 4.0765 4.0765 8.0020 8.0020 9.1178 9.1178 10.8069 10.8069 10.8563 10.8563 k = 0.5045 0.2758 0.2114 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5668 -15.5656 -15.2496 -15.2483 -15.2313 -15.2313 -6.7195 -6.7193 -3.5599 -3.5561 -2.8805 -2.8765 -2.8491 -2.8490 0.0647 0.0648 0.9762 0.9766 0.9890 0.9890 1.3484 1.3484 1.3914 1.3921 2.4514 2.4612 2.5395 2.5396 3.0335 3.0459 3.3522 3.3522 3.5576 3.5576 3.8615 3.8615 3.8941 3.8964 4.0750 4.0757 8.0038 8.0040 9.1199 9.1201 10.8063 10.8080 10.8564 10.8565 k = 0.5089 0.2629 0.2187 ( 3036 PWs) bands (ev): -21.1752 -21.1752 -15.5678 -15.5655 -15.2504 -15.2478 -15.2315 -15.2314 -6.7156 -6.7152 -3.5688 -3.5613 -2.8794 -2.8718 -2.8460 -2.8455 0.0643 0.0645 0.9741 0.9749 0.9872 0.9872 1.3507 1.3507 1.3931 1.3946 2.4459 2.4656 2.5378 2.5381 3.0266 3.0514 3.3517 3.3518 3.5561 3.5564 3.8588 3.8588 3.8910 3.8955 4.0714 4.0728 8.0094 8.0098 9.1265 9.1269 10.8061 10.8095 10.8571 10.8573 k = 0.5134 0.2500 0.2260 ( 3046 PWs) bands (ev): -21.1750 -21.1750 -15.5692 -15.5657 -15.2514 -15.2475 -15.2318 -15.2317 -6.7091 -6.7084 -3.5819 -3.5710 -2.8762 -2.8660 -2.8411 -2.8394 0.0637 0.0640 0.9709 0.9720 0.9842 0.9842 1.3544 1.3544 1.3961 1.3983 2.4397 2.4697 2.5346 2.5358 3.0193 3.0563 3.3509 3.3510 3.5535 3.5543 3.8543 3.8544 3.8867 3.8931 4.0657 4.0678 8.0187 8.0192 9.1374 9.1381 10.8061 10.8112 10.8588 10.8593 k = 0.5179 0.2371 0.2333 ( 3048 PWs) bands (ev): -21.1746 -21.1746 -15.5708 -15.5662 -15.2525 -15.2472 -15.2323 -15.2321 -6.6999 -6.6990 -3.5990 -3.5850 -2.8712 -2.8596 -2.8342 -2.8305 0.0629 0.0633 0.9664 0.9680 0.9802 0.9803 1.3595 1.3595 1.4004 1.4033 2.4329 2.4735 2.5301 2.5328 3.0116 3.0606 3.3498 3.3500 3.5499 3.5516 3.8483 3.8484 3.8813 3.8893 4.0581 4.0610 8.0316 8.0322 9.1526 9.1534 10.8058 10.8125 10.8623 10.8631 k = 0.5223 0.2242 0.2406 ( 3049 PWs) bands (ev): -21.1741 -21.1741 -15.5727 -15.5670 -15.2538 -15.2471 -15.2329 -15.2326 -6.6881 -6.6871 -3.6197 -3.6030 -2.8647 -2.8528 -2.8253 -2.8189 0.0619 0.0624 0.9609 0.9628 0.9754 0.9756 1.3657 1.3657 1.4057 1.4092 2.4253 2.4770 2.5242 2.5294 3.0036 3.0643 3.3483 3.3487 3.5451 3.5484 3.8408 3.8409 3.8747 3.8841 4.0488 4.0525 8.0480 8.0487 9.1717 9.1728 10.8050 10.8131 10.8678 10.8690 k = 0.5268 0.2114 0.2479 ( 3048 PWs) bands (ev): -21.1736 -21.1736 -15.5748 -15.5681 -15.2552 -15.2471 -15.2336 -15.2331 -6.6739 -6.6726 -3.6435 -3.6245 -2.8570 -2.8454 -2.8147 -2.8053 0.0607 0.0613 0.9543 0.9565 0.9700 0.9701 1.3728 1.3729 1.4120 1.4160 2.4170 2.4801 2.5170 2.5256 2.9953 3.0674 3.3464 3.3471 3.5392 3.5447 3.8319 3.8326 3.8668 3.8776 4.0381 4.0426 8.0676 8.0684 9.1946 9.1959 10.8034 10.8127 10.8756 10.8769 k = 0.5312 0.1985 0.2552 ( 3052 PWs) bands (ev): -21.1729 -21.1729 -15.5773 -15.5695 -15.2566 -15.2472 -15.2345 -15.2337 -6.6572 -6.6558 -3.6701 -3.6491 -2.8482 -2.8373 -2.8025 -2.7902 0.0593 0.0600 0.9469 0.9494 0.9640 0.9642 1.3807 1.3808 1.4190 1.4235 2.4077 2.4822 2.5090 2.5216 2.9868 3.0697 3.3441 3.3451 3.5322 3.5407 3.8218 3.8237 3.8575 3.8695 4.0265 4.0318 8.0903 8.0911 9.2209 9.2225 10.8009 10.8113 10.8855 10.8869 k = 0.5357 0.1856 0.2624 ( 3044 PWs) bands (ev): -21.1722 -21.1722 -15.5799 -15.5712 -15.2582 -15.2473 -15.2354 -15.2344 -6.6382 -6.6366 -3.6991 -3.6765 -2.8387 -2.8284 -2.7889 -2.7740 0.0578 0.0586 0.9388 0.9416 0.9576 0.9577 1.3891 1.3892 1.4266 1.4315 2.3976 2.4818 2.5018 2.5175 2.9782 3.0713 3.3414 3.3428 3.5245 3.5366 3.8108 3.8144 3.8467 3.8600 4.0142 4.0203 8.1158 8.1166 9.2503 9.2522 10.7976 10.8089 10.8972 10.8986 k = 0.5402 0.1727 0.2697 ( 3047 PWs) bands (ev): -21.1714 -21.1714 -15.5828 -15.5732 -15.2598 -15.2476 -15.2364 -15.2351 -6.6170 -6.6152 -3.7302 -3.7063 -2.8283 -2.8187 -2.7742 -2.7571 0.0562 0.0570 0.9302 0.9332 0.9507 0.9508 1.3976 1.3978 1.4346 1.4397 2.3867 2.4753 2.4990 2.5134 2.9694 3.0721 3.3382 3.3399 3.5161 3.5322 3.7989 3.8048 3.8344 3.8491 4.0016 4.0087 8.1438 8.1447 9.2824 9.2846 10.7934 10.8056 10.9106 10.9120 k = 0.5446 0.1598 0.2770 ( 3047 PWs) bands (ev): -21.1705 -21.1705 -15.5859 -15.5754 -15.2614 -15.2479 -15.2375 -15.2358 -6.5937 -6.5918 -3.7631 -3.7381 -2.8172 -2.8082 -2.7588 -2.7398 0.0544 0.0552 0.9213 0.9245 0.9435 0.9436 1.4059 1.4063 1.4430 1.4479 2.3752 2.4636 2.5000 2.5094 2.9607 3.0721 3.3346 3.3366 3.5073 3.5279 3.7863 3.7946 3.8210 3.8368 3.9893 3.9971 8.1742 8.1750 9.3168 9.3193 10.7884 10.8013 10.9252 10.9267 k = 0.5491 0.1469 0.2843 ( 3046 PWs) bands (ev): -21.1695 -21.1695 -15.5892 -15.5779 -15.2631 -15.2483 -15.2386 -15.2365 -6.5685 -6.5665 -3.7974 -3.7715 -2.8054 -2.7969 -2.7429 -2.7222 0.0525 0.0534 0.9122 0.9156 0.9360 0.9361 1.4137 1.4144 1.4516 1.4562 2.3632 2.4492 2.5023 2.5055 2.9520 3.0713 3.3307 3.3327 3.4986 3.5237 3.7730 3.7827 3.8079 3.8234 3.9774 3.9860 8.2066 8.2074 9.3530 9.3558 10.7825 10.7962 10.9407 10.9424 k = 0.5536 0.1340 0.2916 ( 3048 PWs) bands (ev): -21.1686 -21.1685 -15.5927 -15.5807 -15.2648 -15.2488 -15.2398 -15.2373 -6.5415 -6.5394 -3.8328 -3.8063 -2.7930 -2.7849 -2.7266 -2.7047 0.0506 0.0515 0.9031 0.9067 0.9282 0.9282 1.4205 1.4216 1.4603 1.4642 2.3512 2.4335 2.5017 2.5050 2.9436 3.0696 3.3263 3.3283 3.4902 3.5195 3.7589 3.7674 3.7969 3.8096 3.9661 3.9754 8.2407 8.2414 9.3907 9.3938 10.7756 10.7901 10.9570 10.9589 k = 0.5580 0.1211 0.2989 ( 3044 PWs) bands (ev): -21.1675 -21.1675 -15.5963 -15.5837 -15.2664 -15.2493 -15.2409 -15.2380 -6.5129 -6.5107 -3.8692 -3.8422 -2.7801 -2.7723 -2.7103 -2.6874 0.0486 0.0496 0.8942 0.8980 0.9200 0.9201 1.4260 1.4274 1.4692 1.4721 2.3394 2.4171 2.4981 2.5079 2.9354 3.0671 3.3216 3.3233 3.4826 3.5154 3.7437 3.7482 3.7888 3.7959 3.9556 3.9656 8.2764 8.2770 9.4294 9.4327 10.7679 10.7830 10.9736 10.9760 k = 0.5625 0.1083 0.3062 ( 3044 PWs) bands (ev): -21.1665 -21.1664 -15.6001 -15.5869 -15.2680 -15.2499 -15.2420 -15.2388 -6.4830 -6.4807 -3.9063 -3.8788 -2.7667 -2.7591 -2.6941 -2.6704 0.0466 0.0476 0.8855 0.8895 0.9116 0.9117 1.4296 1.4313 1.4779 1.4798 2.3284 2.4006 2.4945 2.5109 2.9275 3.0638 3.3166 3.3179 3.4759 3.5112 3.7262 3.7274 3.7827 3.7829 3.9458 3.9564 8.3131 8.3137 9.4685 9.4722 10.7591 10.7748 10.9901 10.9934 k = 0.5670 0.0954 0.3135 ( 3043 PWs) bands (ev): -21.1654 -21.1654 -15.6039 -15.5902 -15.2695 -15.2505 -15.2431 -15.2395 -6.4519 -6.4497 -3.9438 -3.9160 -2.7529 -2.7455 -2.6781 -2.6538 0.0447 0.0457 0.8772 0.8814 0.9027 0.9029 1.4313 1.4330 1.4865 1.4871 2.3186 2.3845 2.4912 2.5139 2.9200 3.0598 3.3112 3.3121 3.4703 3.5069 3.7024 3.7103 3.7711 3.7780 3.9367 3.9479 8.3508 8.3512 9.5078 9.5117 10.7493 10.7656 11.0060 11.0106 k = 0.5714 0.0825 0.3208 ( 3048 PWs) bands (ev): -21.1643 -21.1643 -15.6078 -15.5936 -15.2710 -15.2512 -15.2441 -15.2403 -6.4200 -6.4177 -3.9814 -3.9535 -2.7388 -2.7315 -2.6625 -2.6377 0.0429 0.0439 0.8695 0.8739 0.8935 0.8938 1.4307 1.4322 1.4941 1.4947 2.3105 2.3693 2.4880 2.5171 2.9130 3.0551 3.3056 3.3060 3.4658 3.5023 3.6774 3.6926 3.7606 3.7744 3.9282 3.9400 8.3890 8.3893 9.5467 9.5508 10.7384 10.7551 11.0207 11.0271 k = 0.5759 0.0696 0.3281 ( 3050 PWs) bands (ev): -21.1632 -21.1632 -15.6116 -15.5972 -15.2723 -15.2519 -15.2451 -15.2410 -6.3875 -6.3852 -4.0190 -3.9910 -2.7246 -2.7173 -2.6473 -2.6222 0.0412 0.0422 0.8623 0.8670 0.8839 0.8843 1.4278 1.4287 1.5005 1.5022 2.3045 2.3557 2.4850 2.5203 2.9065 3.0499 3.2997 3.2998 3.4625 3.4971 3.6518 3.6753 3.7514 3.7717 3.9203 3.9327 8.4274 8.4276 9.5849 9.5892 10.7264 10.7434 11.0337 11.0423 k = 0.5804 0.0567 0.3353 ( 3052 PWs) bands (ev): -21.1621 -21.1621 -15.6155 -15.6008 -15.2735 -15.2526 -15.2460 -15.2417 -6.3547 -6.3524 -4.0562 -4.0281 -2.7102 -2.7029 -2.6326 -2.6074 0.0398 0.0407 0.8557 0.8608 0.8737 0.8743 1.4225 1.4225 1.5061 1.5088 2.3009 2.3441 2.4823 2.5238 2.9005 3.0443 3.2935 3.2937 3.4602 3.4910 3.6260 3.6589 3.7435 3.7697 3.9129 3.9258 8.4656 8.4657 9.6221 9.6265 10.7131 10.7304 11.0448 11.0553 k = 0.5848 0.0438 0.3426 ( 3050 PWs) bands (ev): -21.1610 -21.1610 -15.6193 -15.6044 -15.2746 -15.2533 -15.2468 -15.2424 -6.3220 -6.3198 -4.0927 -4.0647 -2.6959 -2.6886 -2.6185 -2.5933 0.0386 0.0395 0.8498 0.8553 0.8630 0.8640 1.4139 1.4151 1.5107 1.5144 2.3002 2.3348 2.4799 2.5275 2.8953 3.0384 3.2870 3.2877 3.4588 3.4838 3.6006 3.6443 3.7368 3.7684 3.9059 3.9194 8.5033 8.5033 9.6578 9.6624 10.6988 10.7162 11.0545 11.0659 k = 0.5893 0.0309 0.3499 ( 3051 PWs) bands (ev): -21.1600 -21.1600 -15.6229 -15.6079 -15.2755 -15.2540 -15.2476 -15.2431 -6.2897 -6.2876 -4.1283 -4.1003 -2.6818 -2.6744 -2.6052 -2.5801 0.0377 0.0386 0.8438 0.8494 0.8528 0.8538 1.4032 1.4057 1.5141 1.5186 2.3022 2.3281 2.4778 2.5315 2.8906 3.0324 3.2802 3.2820 3.4581 3.4752 3.5759 3.6320 3.7312 3.7676 3.8994 3.9135 8.5400 8.5402 9.6920 9.6965 10.6832 10.7007 11.0637 11.0749 k = 0.5938 0.0180 0.3572 ( 3051 PWs) bands (ev): -21.1591 -21.1590 -15.6264 -15.6113 -15.2763 -15.2547 -15.2483 -15.2437 -6.2583 -6.2562 -4.1625 -4.1347 -2.6680 -2.6604 -2.5925 -2.5677 0.0372 0.0381 0.8354 0.8380 0.8461 0.8483 1.3908 1.3947 1.5160 1.5213 2.3072 2.3241 2.4763 2.5361 2.8866 3.0264 3.2731 3.2766 3.4577 3.4654 3.5525 3.6221 3.7265 3.7673 3.8933 3.9079 8.5755 8.5757 9.7242 9.7288 10.6665 10.6839 11.0727 11.0835 k = 0.5982 0.0052 0.3645 ( 3051 PWs) bands (ev): -21.1581 -21.1581 -15.6297 -15.6146 -15.2770 -15.2553 -15.2489 -15.2443 -6.2281 -6.2262 -4.1952 -4.1675 -2.6546 -2.6469 -2.5807 -2.5563 0.0373 0.0381 0.8234 0.8246 0.8422 0.8460 1.3772 1.3826 1.5162 1.5223 2.3149 2.3228 2.4754 2.5412 2.8833 3.0205 3.2658 3.2714 3.4544 3.4570 3.5313 3.6149 3.7228 3.7675 3.8875 3.9028 8.6092 8.6095 9.7545 9.7590 10.6487 10.6660 11.0818 11.0919 k = 0.6027-0.0077 0.3718 ( 3051 PWs) bands (ev): -21.1573 -21.1573 -15.6328 -15.6177 -15.2775 -15.2559 -15.2495 -15.2449 -6.1998 -6.1979 -4.2257 -4.1983 -2.6418 -2.6338 -2.5698 -2.5458 0.0379 0.0386 0.8092 0.8100 0.8406 0.8450 1.3631 1.3698 1.5146 1.5214 2.3241 2.3253 2.4753 2.5470 2.8808 3.0148 3.2582 3.2666 3.4428 3.4548 3.5135 3.6100 3.7200 3.7681 3.8821 3.8980 8.6407 8.6412 9.7825 9.7869 10.6299 10.6470 11.0909 11.1003 k = 0.6071-0.0206 0.3791 ( 3050 PWs) bands (ev): -21.1566 -21.1565 -15.6355 -15.6206 -15.2779 -15.2564 -15.2499 -15.2454 -6.1736 -6.1720 -4.2539 -4.2267 -2.6297 -2.6215 -2.5598 -2.5364 0.0392 0.0399 0.7937 0.7943 0.8405 0.8453 1.3490 1.3570 1.5110 1.5185 2.3279 2.3380 2.4760 2.5537 2.8791 3.0095 3.2504 3.2620 3.4309 3.4491 3.5012 3.6071 3.7181 3.7691 3.8771 3.8936 8.6696 8.6702 9.8083 9.8125 10.6102 10.6270 11.0999 11.1086 k = 0.6116-0.0335 0.3864 ( 3056 PWs) bands (ev): -21.1559 -21.1559 -15.6379 -15.6232 -15.2781 -15.2569 -15.2503 -15.2459 -6.1503 -6.1487 -4.2792 -4.2523 -2.6185 -2.6099 -2.5508 -2.5281 0.0413 0.0419 0.7769 0.7773 0.8418 0.8470 1.3355 1.3446 1.5053 1.5134 2.3338 2.3528 2.4776 2.5612 2.8782 3.0045 3.2425 3.2576 3.4191 3.4389 3.4957 3.6059 3.7170 3.7704 3.8725 3.8897 8.6955 8.6961 9.8316 9.8357 10.5898 10.6063 11.1085 11.1165 k = 0.6161-0.0464 0.3937 ( 3054 PWs) bands (ev): -21.1553 -21.1553 -15.6399 -15.6254 -15.2782 -15.2573 -15.2506 -15.2463 -6.1302 -6.1288 -4.3013 -4.2747 -2.6082 -2.5993 -2.5429 -2.5209 0.0443 0.0447 0.7590 0.7594 0.8446 0.8501 1.3229 1.3332 1.4975 1.5063 2.3416 2.3693 2.4804 2.5697 2.8783 3.0002 3.2346 3.2535 3.4078 3.4256 3.4953 3.6060 3.7168 3.7720 3.8684 3.8862 8.7179 8.7186 9.8525 9.8563 10.5688 10.5851 11.1163 11.1236 k = 0.6205-0.0593 0.4010 ( 3046 PWs) bands (ev): -21.1549 -21.1549 -15.6415 -15.6272 -15.2781 -15.2577 -15.2508 -15.2467 -6.1139 -6.1126 -4.3197 -4.2936 -2.5990 -2.5897 -2.5361 -2.5150 0.0483 0.0486 0.7401 0.7405 0.8490 0.8548 1.3118 1.3229 1.4876 1.4970 2.3512 2.3874 2.4844 2.5792 2.8793 2.9965 3.2269 3.2495 3.3971 3.4117 3.4980 3.6072 3.7173 3.7739 3.8647 3.8831 8.7364 8.7371 9.8708 9.8743 10.5477 10.5635 11.1230 11.1297 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2580 -15.2509 -15.2470 -6.1018 -6.1006 -4.3341 -4.3085 -2.5910 -2.5813 -2.5305 -2.5103 0.0534 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4067 2.4896 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7187 3.7761 3.8614 3.8805 8.7505 8.7513 9.8862 9.8895 10.5266 10.5420 11.1282 11.1342 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2580 -15.2509 -15.2470 -6.1018 -6.1006 -4.3341 -4.3085 -2.5910 -2.5813 -2.5305 -2.5103 0.0534 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4067 2.4896 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7187 3.7761 3.8614 3.8805 8.7505 8.7513 9.8862 9.8895 10.5266 10.5420 11.1282 11.1342 k = 0.6176-0.0679 0.4203 ( 3041 PWs) bands (ev): -21.1546 -21.1545 -15.6427 -15.6287 -15.2780 -15.2580 -15.2510 -15.2470 -6.1012 -6.1000 -4.3347 -4.3090 -2.5920 -2.5808 -2.5301 -2.5098 0.0531 0.0534 0.7201 0.7204 0.8562 0.8622 1.2998 1.3116 1.4778 1.4876 2.3612 2.4068 2.4890 2.5914 2.8810 2.9936 3.2197 3.2446 3.3862 3.3994 3.5018 3.6093 3.7183 3.7761 3.8606 3.8800 8.7510 8.7517 9.8878 9.8910 10.5263 10.5419 11.1206 11.1271 k = 0.6103-0.0637 0.4323 ( 3050 PWs) bands (ev): -21.1545 -21.1545 -15.6429 -15.6288 -15.2780 -15.2581 -15.2511 -15.2470 -6.0994 -6.0982 -4.3364 -4.3106 -2.5946 -2.5799 -2.5288 -2.5084 0.0524 0.0529 0.7188 0.7190 0.8603 0.8659 1.2926 1.3042 1.4841 1.4936 2.3583 2.4068 2.4873 2.5967 2.8802 2.9940 3.2208 3.2416 3.3839 3.4017 3.5000 3.6095 3.7173 3.7761 3.8583 3.8783 8.7524 8.7532 9.8925 9.8957 10.5256 10.5418 11.1038 11.1112 k = 0.6029-0.0594 0.4443 ( 3048 PWs) bands (ev): -21.1544 -21.1544 -15.6431 -15.6289 -15.2780 -15.2581 -15.2513 -15.2471 -6.0964 -6.0952 -4.3393 -4.3132 -2.5979 -2.5792 -2.5265 -2.5061 0.0513 0.0519 0.7167 0.7174 0.8667 0.8718 1.2817 1.2929 1.4935 1.5025 2.3541 2.4063 2.4854 2.6046 2.8788 2.9947 3.2221 3.2370 3.3810 3.4046 3.4972 3.6100 3.7155 3.7760 3.8546 3.8756 8.7546 8.7555 9.9003 9.9034 10.5245 10.5416 11.0836 11.0920 k = 0.5956-0.0552 0.4563 ( 3050 PWs) bands (ev): -21.1543 -21.1543 -15.6435 -15.6292 -15.2780 -15.2581 -15.2515 -15.2472 -6.0924 -6.0912 -4.3431 -4.3168 -2.6013 -2.5792 -2.5234 -2.5032 0.0499 0.0506 0.7141 0.7156 0.8752 0.8795 1.2679 1.2787 1.5050 1.5135 2.3490 2.4047 2.4840 2.6143 2.8769 2.9956 3.2216 3.2332 3.3779 3.4077 3.4932 3.6107 3.7131 3.7759 3.8497 3.8719 8.7577 8.7586 9.9109 9.9138 10.5230 10.5414 11.0620 11.0717 k = 0.5882-0.0509 0.4683 ( 3047 PWs) bands (ev): -21.1542 -21.1542 -15.6439 -15.6295 -15.2780 -15.2582 -15.2518 -15.2474 -6.0873 -6.0861 -4.3480 -4.3213 -2.6048 -2.5796 -2.5196 -2.4999 0.0480 0.0489 0.7115 0.7138 0.8853 0.8889 1.2521 1.2626 1.5176 1.5258 2.3432 2.4021 2.4836 2.6251 2.8747 2.9968 3.2151 3.2342 3.3745 3.4108 3.4883 3.6116 3.7100 3.7759 3.8438 3.8676 8.7615 8.7625 9.9241 9.9268 10.5212 10.5412 11.0399 11.0510 k = 0.5809-0.0467 0.4803 ( 3047 PWs) bands (ev): -21.1541 -21.1541 -15.6445 -15.6299 -15.2780 -15.2583 -15.2521 -15.2476 -6.0814 -6.0802 -4.3536 -4.3265 -2.6081 -2.5804 -2.5153 -2.4964 0.0459 0.0469 0.7091 0.7122 0.8966 0.8996 1.2350 1.2452 1.5308 1.5387 2.3372 2.3983 2.4842 2.6365 2.8722 2.9982 3.2047 3.2382 3.3710 3.4137 3.4826 3.6127 3.7063 3.7758 3.8372 3.8627 8.7660 8.7671 9.9394 9.9418 10.5190 10.5410 11.0176 11.0303 k = 0.5735-0.0425 0.4923 ( 3049 PWs) bands (ev): -21.1539 -21.1539 -15.6450 -15.6303 -15.2780 -15.2584 -15.2523 -15.2478 -6.0748 -6.0736 -4.3599 -4.3324 -2.6111 -2.5814 -2.5107 -2.4928 0.0435 0.0447 0.7072 0.7110 0.9088 0.9112 1.2169 1.2269 1.5441 1.5517 2.3311 2.3939 2.4854 2.6480 2.8695 2.9998 3.1922 3.2434 3.3671 3.4164 3.4763 3.6139 3.7020 3.7758 3.8302 3.8575 8.7710 8.7723 9.9566 9.9586 10.5166 10.5410 10.9955 11.0100 k = 0.5662-0.0382 0.5043 ( 3053 PWs) bands (ev): -21.1537 -21.1537 -15.6457 -15.6308 -15.2780 -15.2586 -15.2525 -15.2481 -6.0675 -6.0664 -4.3668 -4.3387 -2.6139 -2.5826 -2.5059 -2.4892 0.0409 0.0422 0.7058 0.7104 0.9216 0.9236 1.1982 1.2081 1.5571 1.5644 2.3250 2.3892 2.4869 2.6592 2.8668 3.0016 3.1782 3.2496 3.3630 3.4187 3.4694 3.6153 3.6972 3.7758 3.8231 3.8521 8.7764 8.7778 9.9750 9.9766 10.5141 10.5412 10.9739 10.9904 k = 0.5588-0.0340 0.5163 ( 3053 PWs) bands (ev): -21.1536 -21.1535 -15.6463 -15.6313 -15.2781 -15.2588 -15.2526 -15.2485 -6.0600 -6.0589 -4.3739 -4.3454 -2.6163 -2.5837 -2.5011 -2.4858 0.0382 0.0396 0.7051 0.7103 0.9348 0.9365 1.1792 1.1891 1.5696 1.5767 2.3192 2.3846 2.4883 2.6698 2.8641 3.0037 3.1630 3.2564 3.3586 3.4207 3.4625 3.6169 3.6921 3.7759 3.8162 3.8468 8.7821 8.7836 9.9941 9.9952 10.5115 10.5417 10.9529 10.9717 k = 0.5515-0.0297 0.5283 ( 3057 PWs) bands (ev): -21.1534 -21.1534 -15.6470 -15.6318 -15.2781 -15.2591 -15.2527 -15.2488 -6.0522 -6.0512 -4.3811 -4.3522 -2.6184 -2.5847 -2.4965 -2.4826 0.0354 0.0370 0.7050 0.7108 0.9482 0.9498 1.1602 1.1702 1.5813 1.5882 2.3136 2.3803 2.4894 2.6795 2.8616 3.0059 3.1472 3.2638 3.3539 3.4221 3.4557 3.6185 3.6869 3.7761 3.8097 3.8418 8.7879 8.7895 10.0130 10.0140 10.5090 10.5426 10.9330 10.9541 k = 0.5441-0.0255 0.5403 ( 3046 PWs) bands (ev): -21.1532 -21.1532 -15.6477 -15.6323 -15.2781 -15.2593 -15.2527 -15.2492 -6.0446 -6.0436 -4.3882 -4.3588 -2.6201 -2.5856 -2.4922 -2.4796 0.0327 0.0343 0.7055 0.7119 0.9614 0.9633 1.1414 1.1515 1.5922 1.5988 2.3086 2.3766 2.4899 2.6883 2.8594 3.0086 3.1313 3.2716 3.3491 3.4228 3.4496 3.6202 3.6817 3.7765 3.8038 3.8371 8.7937 8.7953 10.0311 10.0326 10.5067 10.5439 10.9144 10.9380 k = 0.5368-0.0212 0.5523 ( 3050 PWs) bands (ev): -21.1530 -21.1530 -15.6483 -15.6328 -15.2782 -15.2596 -15.2526 -15.2496 -6.0374 -6.0364 -4.3949 -4.3651 -2.6215 -2.5863 -2.4882 -2.4771 0.0301 0.0318 0.7065 0.7134 0.9743 0.9767 1.1229 1.1336 1.6019 1.6082 2.3041 2.3733 2.4898 2.6957 2.8574 3.0115 3.1156 3.2796 3.3440 3.4224 3.4445 3.6218 3.6768 3.7770 3.7984 3.8329 8.7991 8.8008 10.0476 10.0499 10.5047 10.5456 10.8975 10.9237 k = 0.5294-0.0170 0.5643 ( 3046 PWs) bands (ev): -21.1529 -21.1528 -15.6489 -15.6332 -15.2783 -15.2598 -15.2525 -15.2500 -6.0308 -6.0299 -4.4010 -4.3709 -2.6225 -2.5868 -2.4848 -2.4750 0.0277 0.0295 0.7079 0.7152 0.9865 0.9900 1.1052 1.1167 1.6103 1.6163 2.3002 2.3706 2.4891 2.7019 2.8557 3.0149 3.1010 3.2876 3.3389 3.4207 3.4410 3.6233 3.6724 3.7776 3.7939 3.8294 8.8041 8.8059 10.0621 10.0653 10.5031 10.5477 10.8828 10.9114 k = 0.5221-0.0127 0.5764 ( 3044 PWs) bands (ev): -21.1527 -21.1527 -15.6494 -15.6336 -15.2783 -15.2600 -15.2523 -15.2504 -6.0251 -6.0243 -4.4061 -4.3757 -2.6233 -2.5872 -2.4819 -2.4733 0.0256 0.0274 0.7095 0.7171 0.9977 1.0028 1.0885 1.1016 1.6172 1.6228 2.2971 2.3684 2.4880 2.7067 2.8542 3.0185 3.0880 3.2953 3.3339 3.4179 3.4392 3.6246 3.6687 3.7783 3.7901 3.8266 8.8084 8.8102 10.0740 10.0780 10.5021 10.5499 10.8706 10.9016 k = 0.5147-0.0085 0.5884 ( 3044 PWs) bands (ev): -21.1526 -21.1526 -15.6498 -15.6339 -15.2784 -15.2602 -15.2521 -15.2508 -6.0207 -6.0199 -4.4101 -4.3795 -2.6237 -2.5874 -2.4797 -2.4722 0.0240 0.0259 0.7111 0.7188 1.0069 1.0147 1.0734 1.0892 1.6224 1.6276 2.2948 2.3668 2.4867 2.7102 2.8528 3.0221 3.0774 3.3021 3.3293 3.4149 3.4384 3.6256 3.6659 3.7790 3.7871 3.8245 8.8117 8.8135 10.0828 10.0875 10.5014 10.5519 10.8615 10.8943 k = 0.5074-0.0042 0.6004 ( 3048 PWs) bands (ev): -21.1526 -21.1525 -15.6500 -15.6341 -15.2784 -15.2603 -15.2518 -15.2512 -6.0179 -6.0171 -4.4127 -4.3820 -2.6240 -2.5876 -2.4783 -2.4715 0.0230 0.0248 0.7122 0.7201 1.0131 1.0248 1.0613 1.0809 1.6256 1.6306 2.2934 2.3657 2.4856 2.7122 2.8519 3.0249 3.0702 3.3073 3.3257 3.4126 3.4381 3.6261 3.6642 3.7797 3.7851 3.8232 8.8139 8.8157 10.0882 10.0934 10.5012 10.5535 10.8559 10.8899 k = 0.5000 0.0000 0.6124 ( 3052 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6342 -15.2784 -15.2603 -15.2516 -15.2514 -6.0169 -6.0161 -4.4136 -4.3828 -2.6240 -2.5876 -2.4778 -2.4712 0.0226 0.0245 0.7127 0.7207 1.0152 1.0293 1.0559 1.0780 1.6268 1.6317 2.2929 2.3653 2.4852 2.7128 2.8515 3.0260 3.0677 3.3093 3.3243 3.4117 3.4380 3.6263 3.6636 3.7800 3.7844 3.8227 8.8147 8.8165 10.0900 10.0954 10.5011 10.5540 10.8540 10.8884 k = 0.5000 0.0000 0.6124 ( 3052 PWs) bands (ev): -21.1525 -21.1525 -15.6501 -15.6342 -15.2784 -15.2603 -15.2516 -15.2514 -6.0169 -6.0161 -4.4136 -4.3828 -2.6240 -2.5876 -2.4778 -2.4712 0.0226 0.0245 0.7127 0.7207 1.0152 1.0293 1.0559 1.0780 1.6268 1.6317 2.2929 2.3653 2.4852 2.7128 2.8515 3.0260 3.0677 3.3093 3.3243 3.4117 3.4380 3.6263 3.6636 3.7800 3.7844 3.8227 8.8147 8.8165 10.0900 10.0954 10.5011 10.5540 10.8540 10.8884 k = 0.5000 0.0087 0.6000 ( 3044 PWs) bands (ev): -21.1526 -21.1526 -15.6499 -15.6340 -15.2784 -15.2602 -15.2520 -15.2510 -6.0190 -6.0182 -4.4114 -4.3806 -2.6246 -2.5881 -2.4789 -2.4718 0.0227 0.0245 0.7132 0.7212 1.0112 1.0216 1.0655 1.0837 1.6262 1.6313 2.2926 2.3648 2.4849 2.7109 2.8515 3.0242 3.0729 3.3067 3.3284 3.4119 3.4385 3.6259 3.6644 3.7793 3.7853 3.8234 8.8127 8.8145 10.0863 10.0914 10.5041 10.5567 10.8544 10.8889 k = 0.5000 0.0175 0.5876 ( 3042 PWs) bands (ev): -21.1527 -21.1527 -15.6493 -15.6334 -15.2784 -15.2600 -15.2524 -15.2504 -6.0255 -6.0246 -4.4049 -4.3741 -2.6261 -2.5897 -2.4821 -2.4736 0.0229 0.0247 0.7148 0.7228 1.0020 1.0089 1.0834 1.0977 1.6247 1.6301 2.2918 2.3632 2.4838 2.7051 2.8517 3.0206 3.0858 3.3025 3.3369 3.4122 3.4399 3.6247 3.6665 3.7781 3.7874 3.8251 8.8066 8.8084 10.0756 10.0798 10.5127 10.5643 10.8557 10.8901 k = 0.5000 0.0262 0.5753 ( 3048 PWs) bands (ev): -21.1530 -21.1530 -15.6484 -15.6325 -15.2784 -15.2596 -15.2527 -15.2498 -6.0361 -6.0351 -4.3941 -4.3635 -2.6287 -2.5923 -2.4872 -2.4768 0.0232 0.0250 0.7174 0.7254 0.9913 0.9967 1.1043 1.1164 1.6221 1.6282 2.2906 2.3605 2.4823 2.6960 2.8523 3.0176 3.1031 3.2993 3.3472 3.4128 3.4426 3.6230 3.6696 3.7767 3.7903 3.8278 8.7966 8.7984 10.0586 10.0616 10.5258 10.5760 10.8577 10.8921 k = 0.5000 0.0350 0.5629 ( 3054 PWs) bands (ev): -21.1534 -21.1533 -15.6471 -15.6311 -15.2784 -15.2591 -15.2530 -15.2492 -6.0506 -6.0495 -4.3793 -4.3488 -2.6324 -2.5960 -2.4939 -2.4814 0.0237 0.0254 0.7210 0.7290 0.9807 0.9858 1.1270 1.1379 1.6186 1.6253 2.2888 2.3570 2.4805 2.6840 2.8538 3.0159 3.1228 3.2978 3.3583 3.4135 3.4468 3.6212 3.6735 3.7754 3.7938 3.8315 8.7828 8.7845 10.0361 10.0380 10.5422 10.5909 10.8605 10.8949 k = 0.5000 0.0437 0.5505 ( 3050 PWs) bands (ev): -21.1538 -21.1538 -15.6454 -15.6294 -15.2783 -15.2585 -15.2531 -15.2486 -6.0686 -6.0674 -4.3609 -4.3304 -2.6370 -2.6008 -2.5022 -2.4875 0.0244 0.0260 0.7256 0.7337 0.9710 0.9761 1.1511 1.1614 1.6143 1.6217 2.2866 2.3528 2.4788 2.6701 2.8561 3.0156 3.1433 3.2984 3.3695 3.4147 3.4532 3.6196 3.6780 3.7743 3.7981 3.8360 8.7654 8.7670 10.0092 10.0104 10.5607 10.6078 10.8642 10.8984 k = 0.5000 0.0525 0.5381 ( 3052 PWs) bands (ev): -21.1544 -21.1544 -15.6434 -15.6274 -15.2782 -15.2578 -15.2533 -15.2479 -6.0900 -6.0886 -4.3390 -4.3087 -2.6427 -2.6066 -2.5118 -2.4949 0.0252 0.0267 0.7311 0.7393 0.9624 0.9676 1.1762 1.1862 1.6092 1.6171 2.2841 2.3482 2.4773 2.6551 2.8592 3.0165 3.1632 3.3016 3.3795 3.4167 3.4622 3.6184 3.6830 3.7734 3.8031 3.8413 8.7445 8.7460 9.9784 9.9799 10.5803 10.6257 10.8686 10.9026 k = 0.5000 0.0612 0.5258 ( 3054 PWs) bands (ev): -21.1550 -21.1550 -15.6410 -15.6251 -15.2780 -15.2569 -15.2533 -15.2472 -6.1142 -6.1126 -4.3141 -4.2839 -2.6493 -2.6134 -2.5226 -2.5036 0.0262 0.0276 0.7376 0.7458 0.9549 0.9604 1.2021 1.2118 1.6033 1.6116 2.2813 2.3437 2.4762 2.6395 2.8630 3.0183 3.1813 3.3075 3.3873 3.4205 3.4741 3.6179 3.6883 3.7728 3.8089 3.8471 8.7206 8.7220 9.9448 9.9470 10.6001 10.6440 10.8739 10.9074 k = 0.5000 0.0700 0.5134 ( 3058 PWs) bands (ev): -21.1557 -21.1557 -15.6384 -15.6225 -15.2777 -15.2560 -15.2533 -15.2464 -6.1408 -6.1391 -4.2865 -4.2564 -2.6569 -2.6213 -2.5345 -2.5134 0.0273 0.0286 0.7449 0.7531 0.9485 0.9542 1.2282 1.2378 1.5967 1.6053 2.2785 2.3397 2.4756 2.6241 2.8672 3.0209 3.1969 3.3162 3.3922 3.4266 3.4890 3.6182 3.6939 3.7724 3.8154 3.8535 8.6937 8.6950 9.9091 9.9120 10.6196 10.6618 10.8798 10.9128 k = 0.5000 0.0787 0.5010 ( 3054 PWs) bands (ev): -21.1565 -21.1565 -15.6355 -15.6196 -15.2774 -15.2550 -15.2532 -15.2457 -6.1695 -6.1677 -4.2565 -4.2266 -2.6653 -2.6302 -2.5473 -2.5243 0.0285 0.0297 0.7531 0.7613 0.9431 0.9491 1.2541 1.2636 1.5895 1.5981 2.2760 2.3366 2.4754 2.6093 2.8718 3.0241 3.2096 3.3270 3.3950 3.4346 3.5067 3.6199 3.6999 3.7724 3.8227 3.8604 8.6644 8.6655 9.8719 9.8752 10.6385 10.6789 10.8864 10.9186 k = 0.5000 0.0875 0.4887 ( 3052 PWs) bands (ev): -21.1574 -21.1574 -15.6324 -15.6166 -15.2769 -15.2540 -15.2530 -15.2449 -6.1999 -6.1979 -4.2246 -4.1948 -2.6745 -2.6400 -2.5609 -2.5361 0.0299 0.0311 0.7620 0.7703 0.9388 0.9450 1.2792 1.2887 1.5817 1.5901 2.2741 2.3349 2.4758 2.5954 2.8766 3.0279 3.2199 3.3385 3.3972 3.4438 3.5267 3.6231 3.7061 3.7727 3.8307 3.8677 8.6328 8.6338 9.8334 9.8371 10.6564 10.6950 10.8936 10.9247 k = 0.5000 0.0962 0.4763 ( 3042 PWs) bands (ev): -21.1583 -21.1583 -15.6290 -15.6133 -15.2763 -15.2531 -15.2525 -15.2442 -6.2315 -6.2294 -4.1910 -4.1614 -2.6845 -2.6507 -2.5751 -2.5489 0.0315 0.0325 0.7716 0.7799 0.9353 0.9418 1.3031 1.3127 1.5733 1.5813 2.2731 2.3349 2.4766 2.5825 2.8817 3.0321 3.2284 3.3488 3.4002 3.4537 3.5484 3.6281 3.7127 3.7735 3.8395 3.8755 8.5993 8.6002 9.7938 9.7979 10.6731 10.7097 10.9011 10.9310 k = 0.5000 0.1050 0.4639 ( 3048 PWs) bands (ev): -21.1593 -21.1593 -15.6255 -15.6100 -15.2756 -15.2526 -15.2515 -15.2434 -6.2640 -6.2619 -4.1561 -4.1266 -2.6951 -2.6623 -2.5897 -2.5623 0.0331 0.0342 0.7818 0.7902 0.9328 0.9395 1.3251 1.3350 1.5644 1.5717 2.2735 2.3369 2.4778 2.5708 2.8869 3.0365 3.2359 3.3562 3.4050 3.4637 3.5713 3.6352 3.7195 3.7748 3.8488 3.8836 8.5643 8.5650 9.7534 9.7577 10.6886 10.7232 10.9088 10.9373 k = 0.5000 0.1137 0.4515 ( 3052 PWs) bands (ev): -21.1603 -21.1603 -15.6219 -15.6065 -15.2748 -15.2522 -15.2504 -15.2426 -6.2971 -6.2949 -4.1202 -4.0909 -2.7063 -2.6745 -2.6048 -2.5765 0.0349 0.0359 0.7926 0.8011 0.9310 0.9380 1.3449 1.3552 1.5550 1.5615 2.2754 2.3410 2.4793 2.5602 2.8923 3.0412 3.2430 3.3603 3.4120 3.4733 3.5951 3.6447 3.7268 3.7767 3.8588 3.8920 8.5280 8.5287 9.7124 9.7167 10.7029 10.7353 10.9163 10.9433 k = 0.5000 0.1225 0.4392 ( 3052 PWs) bands (ev): -21.1613 -21.1613 -15.6181 -15.6030 -15.2739 -15.2518 -15.2492 -15.2419 -6.3304 -6.3281 -4.0835 -4.0543 -2.7179 -2.6874 -2.6202 -2.5913 0.0367 0.0378 0.8039 0.8125 0.9301 0.9372 1.3620 1.3729 1.5450 1.5509 2.2793 2.3475 2.4812 2.5507 2.8979 3.0459 3.2501 3.3617 3.4206 3.4822 3.6193 3.6564 3.7344 3.7793 3.8693 3.9008 8.4909 8.4915 9.6709 9.6752 10.7161 10.7462 10.9235 10.9488 k = 0.5000 0.1312 0.4268 ( 3052 PWs) bands (ev): -21.1624 -21.1624 -15.6143 -15.5994 -15.2728 -15.2514 -15.2479 -15.2411 -6.3637 -6.3614 -4.0462 -4.0173 -2.7299 -2.7008 -2.6359 -2.6067 0.0387 0.0397 0.8156 0.8244 0.9298 0.9372 1.3761 1.3879 1.5344 1.5400 2.2850 2.3563 2.4833 2.5423 2.9039 3.0506 3.2575 3.3614 3.4299 3.4900 3.6436 3.6699 3.7424 3.7827 3.8805 3.9100 8.4532 8.4537 9.6291 9.6334 10.7280 10.7560 10.9300 10.9535 k = 0.5000 0.1400 0.4144 ( 3052 PWs) bands (ev): -21.1635 -21.1635 -15.6105 -15.5959 -15.2716 -15.2509 -15.2466 -15.2404 -6.3966 -6.3943 -4.0087 -3.9800 -2.7420 -2.7144 -2.6517 -2.6225 0.0407 0.0417 0.8276 0.8365 0.9302 0.9378 1.3871 1.4001 1.5229 1.5292 2.2927 2.3671 2.4857 2.5348 2.9101 3.0550 3.2653 3.3603 3.4395 3.4967 3.6674 3.6851 3.7505 3.7872 3.8923 3.9195 8.4153 8.4157 9.5872 9.5913 10.7389 10.7648 10.9354 10.9571 k = 0.5000 0.1487 0.4021 ( 3052 PWs) bands (ev): -21.1646 -21.1646 -15.6066 -15.5925 -15.2703 -15.2504 -15.2453 -15.2396 -6.4290 -6.4266 -3.9712 -3.9427 -2.7542 -2.7283 -2.6678 -2.6388 0.0427 0.0437 0.8399 0.8490 0.9312 0.9391 1.3950 1.4093 1.5106 1.5184 2.3021 2.3798 2.4883 2.5282 2.9166 3.0592 3.2735 3.3587 3.4493 3.5024 3.6899 3.7019 3.7588 3.7930 3.9046 3.9294 8.3774 8.3779 9.5453 9.5494 10.7488 10.7726 10.9393 10.9592 k = 0.5000 0.1575 0.3897 ( 3054 PWs) bands (ev): -21.1657 -21.1657 -15.6028 -15.5891 -15.2689 -15.2499 -15.2440 -15.2389 -6.4605 -6.4582 -3.9337 -3.9056 -2.7664 -2.7421 -2.6839 -2.6555 0.0448 0.0458 0.8523 0.8616 0.9328 0.9409 1.4001 1.4157 1.4979 1.5077 2.3130 2.3939 2.4911 2.5223 2.9235 3.0629 3.2820 3.3569 3.4591 3.5074 3.7096 3.7208 3.7669 3.8002 3.9174 3.9397 8.3399 8.3404 9.5038 9.5076 10.7578 10.7796 10.9411 10.9591 k = 0.5000 0.1662 0.3773 ( 3050 PWs) bands (ev): -21.1667 -21.1667 -15.5991 -15.5859 -15.2675 -15.2494 -15.2427 -15.2382 -6.4909 -6.4887 -3.8967 -3.8690 -2.7784 -2.7558 -2.7001 -2.6725 0.0469 0.0479 0.8648 0.8742 0.9350 0.9434 1.4024 1.4194 1.4850 1.4970 2.3250 2.4090 2.4942 2.5170 2.9308 3.0662 3.2907 3.3552 3.4690 3.5120 3.7265 3.7414 3.7748 3.8087 3.9307 3.9505 8.3031 8.3037 9.4629 9.4665 10.7659 10.7859 10.9406 10.9564 k = 0.5000 0.1750 0.3649 ( 3050 PWs) bands (ev): -21.1678 -21.1678 -15.5954 -15.5829 -15.2659 -15.2490 -15.2413 -15.2375 -6.5202 -6.5180 -3.8602 -3.8330 -2.7901 -2.7692 -2.7164 -2.6898 0.0489 0.0499 0.8772 0.8868 0.9377 0.9462 1.4024 1.4206 1.4722 1.4862 2.3377 2.4245 2.4975 2.5124 2.9384 3.0688 3.2994 3.3537 3.4789 3.5163 3.7417 3.7617 3.7827 3.8184 3.9445 3.9617 8.2672 8.2678 9.4228 9.4261 10.7732 10.7915 10.9373 10.9508 k = 0.5000 0.1837 0.3526 ( 3054 PWs) bands (ev): -21.1688 -21.1688 -15.5919 -15.5800 -15.2643 -15.2485 -15.2401 -15.2368 -6.5479 -6.5458 -3.8246 -3.7980 -2.8015 -2.7821 -2.7324 -2.7073 0.0509 0.0518 0.8895 0.8992 0.9408 0.9496 1.4005 1.4194 1.4598 1.4754 2.3506 2.4398 2.5010 2.5082 2.9462 3.0706 3.3079 3.3523 3.4888 3.5204 3.7561 3.7805 3.7911 3.8285 3.9586 3.9734 8.2325 8.2332 9.3838 9.3868 10.7797 10.7965 10.9313 10.9424 k = 0.5000 0.1925 0.3402 ( 3056 PWs) bands (ev): -21.1698 -21.1697 -15.5885 -15.5774 -15.2627 -15.2481 -15.2388 -15.2361 -6.5741 -6.5721 -3.7899 -3.7641 -2.8124 -2.7945 -2.7483 -2.7248 0.0528 0.0537 0.9015 0.9113 0.9443 0.9533 1.3970 1.4157 1.4483 1.4647 2.3635 2.4543 2.5038 2.5055 2.9544 3.0719 3.3159 3.3512 3.4986 3.5246 3.7699 3.7948 3.8026 3.8387 3.9728 3.9853 8.1993 8.2001 9.3462 9.3490 10.7855 10.8008 10.9230 10.9318 k = 0.5000 0.2012 0.3278 ( 3044 PWs) bands (ev): -21.1707 -21.1707 -15.5853 -15.5749 -15.2611 -15.2478 -15.2376 -15.2354 -6.5985 -6.5966 -3.7565 -3.7316 -2.8228 -2.8063 -2.7637 -2.7422 0.0547 0.0555 0.9131 0.9228 0.9483 0.9573 1.3924 1.4098 1.4382 1.4541 2.3760 2.4674 2.5016 2.5090 2.9628 3.0724 3.3233 3.3505 3.5081 3.5288 3.7831 3.8043 3.8176 3.8486 3.9871 3.9975 8.1679 8.1688 9.3105 9.3129 10.7907 10.8046 10.9131 10.9199 k = 0.5000 0.2099 0.3155 ( 3046 PWs) bands (ev): -21.1715 -21.1715 -15.5823 -15.5728 -15.2595 -15.2475 -15.2365 -15.2348 -6.6209 -6.6192 -3.7245 -3.7008 -2.8326 -2.8174 -2.7786 -2.7593 0.0564 0.0572 0.9241 0.9337 0.9526 0.9614 1.3870 1.4019 1.4297 1.4439 2.3878 2.4776 2.5008 2.5130 2.9712 3.0722 3.3298 3.3500 3.5172 3.5330 3.7958 3.8128 3.8321 3.8578 4.0011 4.0097 8.1386 8.1394 9.2768 9.2789 10.7950 10.8078 10.9026 10.9076 k = 0.5000 0.2187 0.3031 ( 3046 PWs) bands (ev): -21.1723 -21.1723 -15.5795 -15.5709 -15.2579 -15.2473 -15.2354 -15.2341 -6.6414 -6.6398 -3.6943 -3.6719 -2.8419 -2.8276 -2.7925 -2.7759 0.0581 0.0588 0.9345 0.9437 0.9572 0.9657 1.3810 1.3929 1.4224 1.4341 2.3988 2.4825 2.5041 2.5173 2.9797 3.0712 3.3354 3.3498 3.5256 3.5372 3.8079 3.8212 3.8451 3.8661 4.0146 4.0217 8.1115 8.1123 9.2455 9.2474 10.7987 10.8103 10.8921 10.8958 k = 0.5000 0.2274 0.2907 ( 3046 PWs) bands (ev): -21.1730 -21.1730 -15.5769 -15.5692 -15.2564 -15.2471 -15.2344 -15.2336 -6.6597 -6.6583 -3.6662 -3.6455 -2.8505 -2.8370 -2.8054 -2.7918 0.0595 0.0602 0.9440 0.9523 0.9624 0.9700 1.3749 1.3836 1.4158 1.4249 2.4088 2.4822 2.5111 2.5215 2.9881 3.0695 3.3401 3.3498 3.5332 3.5413 3.8194 3.8293 3.8566 3.8735 4.0274 4.0331 8.0869 8.0877 9.2170 9.2186 10.8016 10.8121 10.8823 10.8850 k = 0.5000 0.2362 0.2784 ( 3048 PWs) bands (ev): -21.1736 -21.1736 -15.5746 -15.5679 -15.2550 -15.2471 -15.2336 -15.2330 -6.6757 -6.6745 -3.6405 -3.6217 -2.8585 -2.8454 -2.8169 -2.8066 0.0609 0.0614 0.9526 0.9593 0.9681 0.9742 1.3689 1.3748 1.4099 1.4166 2.4179 2.4798 2.5186 2.5256 2.9964 3.0671 3.3439 3.3500 3.5399 3.5452 3.8300 3.8370 3.8664 3.8800 4.0392 4.0438 8.0651 8.0658 9.1916 9.1929 10.8038 10.8130 10.8737 10.8757 k = 0.5000 0.2449 0.2660 ( 3046 PWs) bands (ev): -21.1742 -21.1742 -15.5725 -15.5669 -15.2537 -15.2471 -15.2329 -15.2325 -6.6894 -6.6884 -3.6174 -3.6010 -2.8657 -2.8531 -2.8269 -2.8198 0.0620 0.0625 0.9600 0.9647 0.9740 0.9782 1.3632 1.3668 1.4045 1.4093 2.4261 2.4767 2.5253 2.5295 3.0045 3.0640 3.3469 3.3504 3.5456 3.5487 3.8395 3.8440 3.8747 3.8855 4.0497 4.0534 8.0462 8.0469 9.1696 9.1707 10.8051 10.8132 10.8668 10.8683 k = 0.5000 0.2537 0.2536 ( 3048 PWs) bands (ev): -21.1746 -21.1746 -15.5706 -15.5661 -15.2525 -15.2472 -15.2323 -15.2321 -6.7007 -6.6999 -3.5975 -3.5837 -2.8718 -2.8600 -2.8351 -2.8310 0.0630 0.0634 0.9661 0.9690 0.9794 0.9818 1.3580 1.3600 1.3997 1.4031 2.4334 2.4732 2.5307 2.5329 3.0122 3.0603 3.3491 3.3509 3.5502 3.5518 3.8476 3.8502 3.8815 3.8899 4.0587 4.0616 8.0305 8.0310 9.1512 9.1520 10.8058 10.8124 10.8618 10.8628 k = 0.5000 0.2624 0.2412 ( 3042 PWs) bands (ev): -21.1750 -21.1750 -15.5691 -15.5656 -15.2514 -15.2475 -15.2318 -15.2317 -6.7095 -6.7089 -3.5810 -3.5703 -2.8765 -2.8663 -2.8416 -2.8397 0.0638 0.0640 0.9709 0.9725 0.9839 0.9850 1.3537 1.3546 1.3958 1.3981 2.4401 2.4695 2.5349 2.5359 3.0198 3.0560 3.3507 3.3514 3.5537 3.5545 3.8541 3.8553 3.8869 3.8933 4.0661 4.0682 8.0181 8.0185 9.1367 9.1373 10.8061 10.8111 10.8586 10.8592 k = 0.5000 0.2712 0.2289 ( 3036 PWs) bands (ev): -21.1752 -21.1752 -15.5678 -15.5655 -15.2504 -15.2478 -15.2315 -15.2314 -6.7158 -6.7154 -3.5683 -3.5610 -2.8795 -2.8720 -2.8463 -2.8457 0.0643 0.0645 0.9742 0.9750 0.9871 0.9874 1.3504 1.3507 1.3930 1.3945 2.4461 2.4655 2.5379 2.5382 3.0269 3.0512 3.3517 3.3519 3.5562 3.5564 3.8588 3.8592 3.8912 3.8955 4.0716 4.0730 8.0092 8.0095 9.1262 9.1266 10.8061 10.8095 10.8570 10.8573 k = 0.5000 0.2799 0.2165 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5668 -15.5656 -15.2496 -15.2483 -15.2313 -15.2313 -6.7196 -6.7194 -3.5598 -3.5561 -2.8805 -2.8765 -2.8491 -2.8490 0.0647 0.0648 0.9762 0.9766 0.9890 0.9891 1.3483 1.3484 1.3914 1.3921 2.4515 2.4612 2.5396 2.5396 3.0336 3.0458 3.3522 3.3522 3.5576 3.5576 3.8615 3.8616 3.8941 3.8964 4.0751 4.0758 8.0038 8.0039 9.1198 9.1200 10.8063 10.8080 10.8564 10.8565 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5661 -15.5661 -15.2489 -15.2489 -15.2312 -15.2312 -6.7208 -6.7208 -3.5557 -3.5557 -2.8795 -2.8795 -2.8501 -2.8501 0.0648 0.0648 0.9770 0.9770 0.9897 0.9897 1.3476 1.3476 1.3911 1.3911 2.4565 2.4565 2.5401 2.5401 3.0399 3.0399 3.3523 3.3523 3.5580 3.5580 3.8624 3.8624 3.8959 3.8959 4.0765 4.0765 8.0020 8.0020 9.1178 9.1178 10.8069 10.8069 10.8563 10.8563 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5661 -15.5661 -15.2489 -15.2489 -15.2312 -15.2312 -6.7208 -6.7208 -3.5557 -3.5557 -2.8795 -2.8795 -2.8501 -2.8501 0.0648 0.0648 0.9770 0.9770 0.9897 0.9897 1.3476 1.3476 1.3911 1.3911 2.4565 2.4565 2.5401 2.5401 3.0399 3.0399 3.3523 3.3523 3.5580 3.5580 3.8624 3.8624 3.8959 3.8959 4.0765 4.0765 8.0020 8.0020 9.1178 9.1178 10.8069 10.8069 10.8563 10.8563 k = 0.4955 0.2861 0.2187 ( 3040 PWs) bands (ev): -21.1754 -21.1754 -15.5668 -15.5656 -15.2496 -15.2483 -15.2313 -15.2313 -6.7195 -6.7193 -3.5599 -3.5561 -2.8805 -2.8765 -2.8491 -2.8490 0.0647 0.0648 0.9762 0.9766 0.9890 0.9890 1.3484 1.3484 1.3914 1.3921 2.4514 2.4612 2.5395 2.5396 3.0335 3.0459 3.3522 3.3522 3.5576 3.5576 3.8615 3.8615 3.8941 3.8964 4.0750 4.0757 8.0038 8.0040 9.1199 9.1201 10.8063 10.8080 10.8564 10.8565 k = 0.4911 0.2835 0.2333 ( 3036 PWs) bands (ev): -21.1752 -21.1752 -15.5678 -15.5655 -15.2504 -15.2478 -15.2315 -15.2314 -6.7156 -6.7152 -3.5688 -3.5613 -2.8794 -2.8718 -2.8460 -2.8456 0.0643 0.0645 0.9741 0.9749 0.9872 0.9872 1.3507 1.3507 1.3931 1.3946 2.4459 2.4656 2.5378 2.5381 3.0266 3.0514 3.3517 3.3518 3.5561 3.5564 3.8588 3.8588 3.8910 3.8955 4.0714 4.0728 8.0094 8.0098 9.1265 9.1269 10.8061 10.8095 10.8571 10.8573 k = 0.4866 0.2809 0.2479 ( 3046 PWs) bands (ev): -21.1750 -21.1750 -15.5692 -15.5657 -15.2514 -15.2474 -15.2318 -15.2317 -6.7091 -6.7084 -3.5819 -3.5710 -2.8762 -2.8660 -2.8411 -2.8394 0.0637 0.0640 0.9709 0.9720 0.9842 0.9842 1.3544 1.3544 1.3961 1.3983 2.4397 2.4697 2.5346 2.5358 3.0193 3.0563 3.3509 3.3510 3.5535 3.5543 3.8543 3.8544 3.8867 3.8931 4.0657 4.0678 8.0187 8.0192 9.1374 9.1381 10.8061 10.8112 10.8588 10.8593 k = 0.4821 0.2784 0.2624 ( 3048 PWs) bands (ev): -21.1746 -21.1746 -15.5708 -15.5662 -15.2526 -15.2472 -15.2323 -15.2321 -6.6999 -6.6990 -3.5990 -3.5850 -2.8712 -2.8596 -2.8342 -2.8305 0.0629 0.0633 0.9664 0.9680 0.9802 0.9803 1.3595 1.3595 1.4004 1.4033 2.4329 2.4735 2.5301 2.5328 3.0116 3.0606 3.3498 3.3500 3.5499 3.5516 3.8483 3.8484 3.8813 3.8893 4.0581 4.0610 8.0316 8.0322 9.1526 9.1534 10.8058 10.8125 10.8623 10.8632 k = 0.4777 0.2758 0.2770 ( 3049 PWs) bands (ev): -21.1741 -21.1741 -15.5727 -15.5670 -15.2538 -15.2471 -15.2329 -15.2326 -6.6881 -6.6871 -3.6197 -3.6030 -2.8647 -2.8528 -2.8253 -2.8190 0.0619 0.0624 0.9609 0.9628 0.9754 0.9756 1.3657 1.3657 1.4057 1.4092 2.4253 2.4770 2.5242 2.5294 3.0036 3.0643 3.3483 3.3487 3.5451 3.5484 3.8408 3.8409 3.8747 3.8841 4.0488 4.0525 8.0480 8.0487 9.1717 9.1728 10.8049 10.8131 10.8678 10.8690 k = 0.4732 0.2732 0.2916 ( 3048 PWs) bands (ev): -21.1736 -21.1736 -15.5748 -15.5681 -15.2552 -15.2471 -15.2336 -15.2331 -6.6739 -6.6726 -3.6435 -3.6245 -2.8570 -2.8454 -2.8147 -2.8054 0.0607 0.0613 0.9543 0.9565 0.9700 0.9701 1.3728 1.3729 1.4120 1.4160 2.4170 2.4801 2.5170 2.5256 2.9953 3.0674 3.3464 3.3471 3.5392 3.5447 3.8319 3.8326 3.8668 3.8776 4.0382 4.0426 8.0676 8.0684 9.1946 9.1959 10.8034 10.8127 10.8756 10.8769 k = 0.4688 0.2706 0.3062 ( 3052 PWs) bands (ev): -21.1729 -21.1729 -15.5773 -15.5695 -15.2566 -15.2472 -15.2345 -15.2337 -6.6572 -6.6558 -3.6701 -3.6491 -2.8482 -2.8373 -2.8025 -2.7902 0.0593 0.0600 0.9469 0.9494 0.9640 0.9642 1.3807 1.3808 1.4190 1.4235 2.4077 2.4822 2.5090 2.5216 2.9868 3.0697 3.3441 3.3451 3.5322 3.5407 3.8218 3.8236 3.8575 3.8695 4.0265 4.0318 8.0903 8.0911 9.2209 9.2225 10.8009 10.8113 10.8855 10.8869 k = 0.4643 0.2681 0.3208 ( 3044 PWs) bands (ev): -21.1722 -21.1722 -15.5799 -15.5712 -15.2582 -15.2473 -15.2354 -15.2344 -6.6382 -6.6366 -3.6991 -3.6765 -2.8386 -2.8284 -2.7889 -2.7740 0.0578 0.0585 0.9388 0.9416 0.9576 0.9577 1.3891 1.3892 1.4266 1.4315 2.3976 2.4817 2.5018 2.5175 2.9782 3.0713 3.3414 3.3428 3.5245 3.5366 3.8108 3.8143 3.8467 3.8600 4.0142 4.0204 8.1158 8.1166 9.2503 9.2522 10.7976 10.8089 10.8973 10.8987 k = 0.4598 0.2655 0.3353 ( 3047 PWs) bands (ev): -21.1714 -21.1714 -15.5828 -15.5732 -15.2598 -15.2476 -15.2364 -15.2350 -6.6170 -6.6152 -3.7302 -3.7063 -2.8283 -2.8187 -2.7742 -2.7571 0.0561 0.0570 0.9302 0.9332 0.9507 0.9508 1.3976 1.3978 1.4346 1.4397 2.3867 2.4753 2.4990 2.5134 2.9694 3.0721 3.3382 3.3399 3.5161 3.5322 3.7989 3.8048 3.8344 3.8491 4.0017 4.0087 8.1438 8.1447 9.2824 9.2846 10.7934 10.8055 10.9106 10.9120 k = 0.4554 0.2629 0.3499 ( 3047 PWs) bands (ev): -21.1705 -21.1705 -15.5859 -15.5754 -15.2615 -15.2479 -15.2375 -15.2358 -6.5937 -6.5918 -3.7631 -3.7381 -2.8172 -2.8082 -2.7588 -2.7398 0.0544 0.0552 0.9213 0.9245 0.9435 0.9436 1.4059 1.4063 1.4430 1.4479 2.3752 2.4635 2.5000 2.5094 2.9607 3.0721 3.3346 3.3366 3.5073 3.5279 3.7864 3.7946 3.8210 3.8368 3.9893 3.9971 8.1742 8.1750 9.3168 9.3193 10.7884 10.8013 10.9252 10.9267 k = 0.4509 0.2603 0.3645 ( 3046 PWs) bands (ev): -21.1695 -21.1695 -15.5893 -15.5779 -15.2631 -15.2483 -15.2386 -15.2365 -6.5685 -6.5665 -3.7974 -3.7715 -2.8054 -2.7969 -2.7429 -2.7223 0.0525 0.0534 0.9122 0.9156 0.9360 0.9361 1.4137 1.4144 1.4516 1.4562 2.3632 2.4492 2.5023 2.5055 2.9520 3.0713 3.3307 3.3327 3.4986 3.5237 3.7730 3.7827 3.8079 3.8234 3.9774 3.9860 8.2066 8.2074 9.3530 9.3558 10.7824 10.7961 10.9407 10.9424 k = 0.4464 0.2577 0.3791 ( 3048 PWs) bands (ev): -21.1686 -21.1685 -15.5927 -15.5807 -15.2648 -15.2488 -15.2398 -15.2372 -6.5415 -6.5394 -3.8328 -3.8063 -2.7930 -2.7849 -2.7267 -2.7048 0.0505 0.0515 0.9031 0.9067 0.9282 0.9282 1.4205 1.4216 1.4603 1.4642 2.3511 2.4335 2.5017 2.5050 2.9436 3.0696 3.3263 3.3283 3.4902 3.5195 3.7589 3.7673 3.7969 3.8096 3.9661 3.9754 8.2407 8.2414 9.3907 9.3938 10.7756 10.7900 10.9570 10.9590 k = 0.4420 0.2552 0.3937 ( 3044 PWs) bands (ev): -21.1675 -21.1675 -15.5964 -15.5837 -15.2665 -15.2493 -15.2409 -15.2380 -6.5129 -6.5107 -3.8692 -3.8422 -2.7801 -2.7722 -2.7104 -2.6874 0.0486 0.0496 0.8942 0.8980 0.9200 0.9201 1.4259 1.4274 1.4692 1.4721 2.3394 2.4171 2.4981 2.5079 2.9354 3.0671 3.3216 3.3233 3.4826 3.5153 3.7437 3.7482 3.7888 3.7958 3.9556 3.9656 8.2764 8.2770 9.4294 9.4328 10.7678 10.7830 10.9736 10.9760 k = 0.4375 0.2526 0.4082 ( 3044 PWs) bands (ev): -21.1665 -21.1664 -15.6001 -15.5869 -15.2681 -15.2499 -15.2420 -15.2387 -6.4830 -6.4807 -3.9063 -3.8789 -2.7667 -2.7591 -2.6941 -2.6704 0.0466 0.0476 0.8855 0.8895 0.9116 0.9117 1.4296 1.4313 1.4779 1.4798 2.3284 2.4006 2.4946 2.5109 2.9275 3.0638 3.3166 3.3179 3.4759 3.5112 3.7262 3.7275 3.7827 3.7828 3.9458 3.9564 8.3131 8.3137 9.4685 9.4722 10.7591 10.7748 10.9901 10.9934 k = 0.4330 0.2500 0.4228 ( 3043 PWs) bands (ev): -21.1654 -21.1654 -15.6039 -15.5902 -15.2696 -15.2505 -15.2431 -15.2395 -6.4519 -6.4496 -3.9438 -3.9161 -2.7529 -2.7454 -2.6781 -2.6538 0.0447 0.0457 0.8772 0.8814 0.9028 0.9029 1.4313 1.4330 1.4865 1.4871 2.3186 2.3845 2.4912 2.5140 2.9200 3.0598 3.3112 3.3121 3.4703 3.5069 3.7024 3.7103 3.7710 3.7780 3.9367 3.9479 8.3508 8.3512 9.5078 9.5117 10.7493 10.7655 11.0060 11.0106 k = 0.4286 0.2474 0.4374 ( 3048 PWs) bands (ev): -21.1643 -21.1643 -15.6078 -15.5936 -15.2710 -15.2512 -15.2441 -15.2402 -6.4200 -6.4177 -3.9814 -3.9535 -2.7388 -2.7314 -2.6625 -2.6377 0.0429 0.0439 0.8695 0.8739 0.8936 0.8938 1.4307 1.4322 1.4941 1.4947 2.3104 2.3693 2.4880 2.5171 2.9130 3.0551 3.3056 3.3060 3.4658 3.5023 3.6774 3.6927 3.7605 3.7744 3.9282 3.9400 8.3890 8.3893 9.5467 9.5508 10.7384 10.7551 11.0207 11.0271 k = 0.4241 0.2449 0.4520 ( 3050 PWs) bands (ev): -21.1632 -21.1632 -15.6117 -15.5972 -15.2723 -15.2519 -15.2451 -15.2410 -6.3875 -6.3852 -4.0190 -3.9910 -2.7245 -2.7172 -2.6473 -2.6222 0.0412 0.0422 0.8623 0.8670 0.8839 0.8843 1.4278 1.4287 1.5005 1.5022 2.3044 2.3557 2.4850 2.5203 2.9065 3.0499 3.2997 3.2998 3.4625 3.4971 3.6518 3.6753 3.7514 3.7717 3.9203 3.9327 8.4274 8.4276 9.5849 9.5892 10.7263 10.7434 11.0337 11.0423 k = 0.4196 0.2423 0.4666 ( 3052 PWs) bands (ev): -21.1621 -21.1621 -15.6155 -15.6008 -15.2735 -15.2526 -15.2460 -15.2417 -6.3547 -6.3524 -4.0562 -4.0281 -2.7102 -2.7029 -2.6326 -2.6074 0.0398 0.0407 0.8557 0.8607 0.8737 0.8744 1.4225 1.4225 1.5061 1.5088 2.3009 2.3441 2.4823 2.5238 2.9005 3.0443 3.2935 3.2937 3.4602 3.4910 3.6260 3.6590 3.7435 3.7697 3.9129 3.9259 8.4656 8.4657 9.6221 9.6265 10.7131 10.7304 11.0448 11.0553 k = 0.4152 0.2397 0.4811 ( 3050 PWs) bands (ev): -21.1610 -21.1610 -15.6193 -15.6044 -15.2746 -15.2533 -15.2468 -15.2424 -6.3220 -6.3198 -4.0927 -4.0647 -2.6959 -2.6885 -2.6185 -2.5934 0.0386 0.0395 0.8497 0.8553 0.8630 0.8640 1.4139 1.4151 1.5108 1.5144 2.3001 2.3348 2.4799 2.5275 2.8953 3.0384 3.2870 3.2877 3.4588 3.4837 3.6006 3.6443 3.7368 3.7684 3.9060 3.9195 8.5033 8.5033 9.6579 9.6624 10.6987 10.7162 11.0545 11.0659 k = 0.4107 0.2371 0.4957 ( 3051 PWs) bands (ev): -21.1600 -21.1600 -15.6229 -15.6079 -15.2756 -15.2540 -15.2476 -15.2430 -6.2897 -6.2876 -4.1283 -4.1003 -2.6818 -2.6743 -2.6052 -2.5801 0.0377 0.0386 0.8438 0.8494 0.8528 0.8538 1.4031 1.4057 1.5141 1.5186 2.3022 2.3281 2.4779 2.5315 2.8906 3.0324 3.2802 3.2820 3.4581 3.4752 3.5759 3.6320 3.7312 3.7676 3.8994 3.9135 8.5400 8.5402 9.6920 9.6966 10.6832 10.7007 11.0637 11.0749 k = 0.4062 0.2345 0.5103 ( 3051 PWs) bands (ev): -21.1591 -21.1590 -15.6264 -15.6113 -15.2764 -15.2547 -15.2483 -15.2437 -6.2583 -6.2562 -4.1626 -4.1347 -2.6680 -2.6604 -2.5926 -2.5677 0.0372 0.0381 0.8354 0.8381 0.8461 0.8483 1.3908 1.3947 1.5160 1.5213 2.3072 2.3241 2.4763 2.5361 2.8866 3.0264 3.2731 3.2766 3.4577 3.4653 3.5525 3.6222 3.7265 3.7673 3.8933 3.9079 8.5754 8.5757 9.7243 9.7288 10.6664 10.6839 11.0727 11.0835 k = 0.4018 0.2320 0.5249 ( 3051 PWs) bands (ev): -21.1581 -21.1581 -15.6297 -15.6146 -15.2770 -15.2553 -15.2489 -15.2443 -6.2281 -6.2262 -4.1952 -4.1675 -2.6546 -2.6468 -2.5808 -2.5563 0.0373 0.0381 0.8234 0.8246 0.8422 0.8460 1.3772 1.3826 1.5162 1.5223 2.3149 2.3228 2.4754 2.5412 2.8833 3.0205 3.2658 3.2714 3.4544 3.4570 3.5313 3.6149 3.7228 3.7675 3.8875 3.9028 8.6092 8.6095 9.7545 9.7590 10.6486 10.6660 11.0818 11.0919 k = 0.3973 0.2294 0.5395 ( 3051 PWs) bands (ev): -21.1573 -21.1573 -15.6328 -15.6178 -15.2775 -15.2559 -15.2494 -15.2448 -6.1998 -6.1979 -4.2258 -4.1983 -2.6418 -2.6338 -2.5698 -2.5458 0.0379 0.0386 0.8093 0.8100 0.8406 0.8450 1.3631 1.3698 1.5146 1.5214 2.3241 2.3252 2.4753 2.5470 2.8808 3.0148 3.2582 3.2666 3.4428 3.4548 3.5134 3.6100 3.7200 3.7681 3.8822 3.8980 8.6407 8.6411 9.7825 9.7869 10.6298 10.6469 11.0909 11.1003 k = 0.3929 0.2268 0.5541 ( 3050 PWs) bands (ev): -21.1566 -21.1565 -15.6355 -15.6206 -15.2779 -15.2565 -15.2499 -15.2454 -6.1736 -6.1719 -4.2539 -4.2267 -2.6297 -2.6214 -2.5598 -2.5364 0.0392 0.0399 0.7937 0.7943 0.8404 0.8453 1.3490 1.3570 1.5110 1.5185 2.3278 2.3379 2.4760 2.5537 2.8791 3.0095 3.2504 3.2620 3.4309 3.4492 3.5012 3.6072 3.7181 3.7691 3.8772 3.8937 8.6696 8.6702 9.8083 9.8125 10.6101 10.6270 11.0999 11.1086 k = 0.3884 0.2242 0.5686 ( 3056 PWs) bands (ev): -21.1559 -21.1559 -15.6379 -15.6232 -15.2781 -15.2569 -15.2503 -15.2458 -6.1503 -6.1487 -4.2792 -4.2523 -2.6184 -2.6099 -2.5509 -2.5281 0.0413 0.0419 0.7769 0.7774 0.8418 0.8470 1.3355 1.3446 1.5053 1.5134 2.3337 2.3527 2.4777 2.5612 2.8782 3.0045 3.2425 3.2576 3.4191 3.4389 3.4956 3.6059 3.7170 3.7703 3.8726 3.8897 8.6955 8.6961 9.8317 9.8357 10.5897 10.6063 11.1085 11.1165 k = 0.3839 0.2217 0.5832 ( 3054 PWs) bands (ev): -21.1553 -21.1553 -15.6400 -15.6254 -15.2782 -15.2574 -15.2506 -15.2463 -6.1302 -6.1288 -4.3013 -4.2748 -2.6081 -2.5993 -2.5429 -2.5210 0.0443 0.0447 0.7590 0.7594 0.8446 0.8501 1.3229 1.3332 1.4975 1.5063 2.3416 2.3693 2.4804 2.5697 2.8783 3.0002 3.2346 3.2535 3.4078 3.4257 3.4953 3.6060 3.7167 3.7720 3.8684 3.8862 8.7179 8.7186 9.8525 9.8563 10.5688 10.5850 11.1163 11.1236 k = 0.3795 0.2191 0.5978 ( 3046 PWs) bands (ev): -21.1549 -21.1549 -15.6416 -15.6272 -15.2782 -15.2577 -15.2508 -15.2466 -6.1139 -6.1125 -4.3197 -4.2936 -2.5989 -2.5897 -2.5361 -2.5150 0.0483 0.0486 0.7401 0.7405 0.8489 0.8548 1.3118 1.3229 1.4876 1.4970 2.3512 2.3874 2.4844 2.5792 2.8793 2.9965 3.2268 3.2495 3.3971 3.4118 3.4980 3.6072 3.7173 3.7739 3.8647 3.8832 8.7364 8.7371 9.8708 9.8743 10.5477 10.5635 11.1230 11.1297 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2581 -15.2509 -15.2469 -6.1018 -6.1005 -4.3341 -4.3085 -2.5909 -2.5813 -2.5305 -2.5104 0.0533 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4066 2.4897 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7186 3.7761 3.8614 3.8806 8.7505 8.7513 9.8862 9.8895 10.5265 10.5419 11.1282 11.1342 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -21.1546 -21.1546 -15.6427 -15.6286 -15.2780 -15.2580 -15.2509 -15.2470 -6.1018 -6.1006 -4.3341 -4.3085 -2.5910 -2.5813 -2.5305 -2.5103 0.0534 0.0536 0.7205 0.7209 0.8548 0.8609 1.3023 1.3143 1.4756 1.4855 2.3622 2.4067 2.4896 2.5896 2.8813 2.9934 3.2193 3.2457 3.3872 3.3984 3.5024 3.6092 3.7187 3.7761 3.8614 3.8805 8.7505 8.7513 9.8862 9.8895 10.5266 10.5420 11.1282 11.1342 k = 0.6176-0.0849 0.4082 ( 3044 PWs) bands (ev): -21.1542 -21.1542 -15.6440 -15.6304 -15.2776 -15.2585 -15.2510 -15.2474 -6.0867 -6.0856 -4.3533 -4.3286 -2.5792 -2.5689 -2.5224 -2.5039 0.0634 0.0635 0.6882 0.6887 0.8658 0.8725 1.2869 1.3001 1.4540 1.4648 2.3818 2.4398 2.4999 2.6083 2.8861 2.9892 3.2068 3.2392 3.3713 3.3772 3.5113 3.6136 3.7215 3.7800 3.8566 3.8768 8.7691 8.7699 9.9083 9.9112 10.4916 10.5063 11.1345 11.1396 k = 0.6103-0.0976 0.4082 ( 3052 PWs) bands (ev): -21.1539 -21.1538 -15.6450 -15.6320 -15.2771 -15.2590 -15.2511 -15.2478 -6.0739 -6.0729 -4.3705 -4.3468 -2.5681 -2.5571 -2.5145 -2.4979 0.0746 0.0747 0.6570 0.6576 0.8770 0.8842 1.2697 1.2836 1.4325 1.4440 2.4020 2.4735 2.5111 2.6284 2.8921 2.9852 3.1936 3.2324 3.3555 3.3563 3.5212 3.6191 3.7245 3.7838 3.8520 3.8733 8.7858 8.7866 9.9290 9.9315 10.4562 10.4701 11.1396 11.1440 k = 0.6029-0.1104 0.4082 ( 3052 PWs) bands (ev): -21.1536 -21.1536 -15.6459 -15.6335 -15.2766 -15.2595 -15.2510 -15.2481 -6.0632 -6.0623 -4.3857 -4.3631 -2.5577 -2.5461 -2.5068 -2.4921 0.0868 0.0871 0.6271 0.6277 0.8884 0.8962 1.2511 1.2654 1.4109 1.4230 2.4224 2.5072 2.5233 2.6492 2.8996 2.9816 3.1796 3.2252 3.3362 3.3399 3.5318 3.6253 3.7276 3.7875 3.8479 3.8702 8.8008 8.8017 9.9482 9.9503 10.4207 10.4339 11.1438 11.1476 k = 0.5956-0.1231 0.4082 ( 3050 PWs) bands (ev): -21.1534 -21.1534 -15.6465 -15.6347 -15.2760 -15.2601 -15.2509 -15.2484 -6.0544 -6.0536 -4.3988 -4.3774 -2.5481 -2.5359 -2.4995 -2.4867 0.0999 0.1003 0.5987 0.5992 0.9002 0.9085 1.2314 1.2459 1.3895 1.4021 2.4428 2.5349 2.5419 2.6701 2.9085 2.9783 3.1649 3.2173 3.3172 3.3249 3.5431 3.6322 3.7307 3.7910 3.8444 3.8673 8.8141 8.8150 9.9660 9.9677 10.3855 10.3981 11.1472 11.1505 k = 0.5882-0.1358 0.4082 ( 3050 PWs) bands (ev): -21.1532 -21.1532 -15.6469 -15.6358 -15.2753 -15.2606 -15.2508 -15.2487 -6.0474 -6.0467 -4.4101 -4.3900 -2.5392 -2.5265 -2.4924 -2.4815 0.1135 0.1141 0.5718 0.5723 0.9122 0.9210 1.2112 1.2255 1.3682 1.3812 2.4631 2.5489 2.5734 2.6904 2.9189 2.9753 3.1497 3.2086 3.2998 3.3104 3.5548 3.6394 3.7339 3.7940 3.8414 3.8648 8.8259 8.8268 9.9823 9.9836 10.3512 10.3631 11.1500 11.1528 k = 0.5809-0.1486 0.4082 ( 3040 PWs) bands (ev): -21.1531 -21.1531 -15.6471 -15.6368 -15.2746 -15.2611 -15.2506 -15.2489 -6.0420 -6.0414 -4.4197 -4.4009 -2.5309 -2.5179 -2.4856 -2.4766 0.1276 0.1283 0.5465 0.5470 0.9244 0.9338 1.1906 1.2046 1.3472 1.3604 2.4831 2.5627 2.6041 2.7097 2.9303 2.9724 3.1343 3.1991 3.2840 3.2966 3.5669 3.6468 3.7371 3.7963 3.8393 3.8626 8.8361 8.8371 9.9972 9.9981 10.3180 10.3293 11.1522 11.1547 k = 0.5735-0.1613 0.4082 ( 3048 PWs) bands (ev): -21.1530 -21.1530 -15.6472 -15.6377 -15.2739 -15.2616 -15.2504 -15.2490 -6.0380 -6.0375 -4.4276 -4.4103 -2.5233 -2.5102 -2.4792 -2.4720 0.1418 0.1427 0.5231 0.5235 0.9369 0.9468 1.1702 1.1837 1.3265 1.3398 2.5028 2.5766 2.6330 2.7276 2.9421 2.9694 3.1192 3.1891 3.2699 3.2835 3.5791 3.6541 3.7402 3.7978 3.8381 3.8607 8.8451 8.8460 10.0105 10.0110 10.2864 10.2970 11.1542 11.1565 k = 0.5662-0.1741 0.4082 ( 3042 PWs) bands (ev): -21.1530 -21.1529 -15.6472 -15.6385 -15.2732 -15.2621 -15.2502 -15.2491 -6.0352 -6.0347 -4.4341 -4.4182 -2.5164 -2.5035 -2.4733 -2.4676 0.1559 0.1569 0.5016 0.5019 0.9497 0.9600 1.1503 1.1631 1.3062 1.3196 2.5221 2.5904 2.6599 2.7440 2.9534 2.9660 3.1055 3.1794 3.2574 3.2710 3.5914 3.6611 3.7434 3.7983 3.8380 3.8591 8.8527 8.8537 10.0223 10.0224 10.2568 10.2668 11.1562 11.1575 k = 0.5588-0.1868 0.4082 ( 3034 PWs) bands (ev): -21.1529 -21.1529 -15.6471 -15.6393 -15.2724 -15.2627 -15.2500 -15.2492 -6.0333 -6.0329 -4.4392 -4.4250 -2.5101 -2.4977 -2.4678 -2.4635 0.1696 0.1708 0.4821 0.4824 0.9626 0.9733 1.1311 1.1431 1.2864 1.2997 2.5408 2.6037 2.6848 2.7589 2.9619 2.9622 3.0947 3.1704 3.2461 3.2591 3.6036 3.6676 3.7467 3.7978 3.8388 3.8579 8.8593 8.8602 10.0323 10.0325 10.2297 10.2389 11.1563 11.1581 k = 0.5515-0.1995 0.4082 ( 3042 PWs) bands (ev): -21.1529 -21.1529 -15.6469 -15.6400 -15.2717 -15.2632 -15.2498 -15.2493 -6.0322 -6.0319 -4.4432 -4.4306 -2.5045 -2.4928 -2.4629 -2.4597 0.1827 0.1839 0.4648 0.4649 0.9756 0.9866 1.1132 1.1243 1.2673 1.2803 2.5588 2.6160 2.7077 2.7725 2.9566 2.9662 3.0887 3.1631 3.2355 3.2476 3.6154 3.6732 3.7500 3.7963 3.8403 3.8569 8.8647 8.8656 10.0404 10.0410 10.2054 10.2139 11.1576 11.1588 k = 0.5441-0.2123 0.4082 ( 3038 PWs) bands (ev): -21.1529 -21.1529 -15.6466 -15.6406 -15.2709 -15.2637 -15.2497 -15.2493 -6.0317 -6.0314 -4.4462 -4.4353 -2.4995 -2.4889 -2.4585 -2.4562 0.1949 0.1961 0.4496 0.4497 0.9885 0.9998 1.0968 1.1070 1.2491 1.2617 2.5760 2.6271 2.7290 2.7850 2.9499 2.9637 3.0892 3.1582 3.2253 3.2366 3.6268 3.6778 3.7534 3.7944 3.8423 3.8562 8.8693 8.8700 10.0470 10.0478 10.1844 10.1921 11.1576 11.1588 k = 0.5368-0.2250 0.4082 ( 3038 PWs) bands (ev): -21.1529 -21.1529 -15.6463 -15.6412 -15.2702 -15.2642 -15.2495 -15.2493 -6.0316 -6.0313 -4.4483 -4.4391 -2.4950 -2.4858 -2.4547 -2.4532 0.2058 0.2070 0.4367 0.4368 1.0012 1.0126 1.0823 1.0916 1.2320 1.2439 2.5920 2.6364 2.7489 2.7967 2.9416 2.9552 3.0957 3.1558 3.2152 3.2259 3.6375 3.6812 3.7570 3.7919 3.8444 3.8556 8.8729 8.8736 10.0517 10.0528 10.1670 10.1737 11.1579 11.1589 k = 0.5294-0.2377 0.4082 ( 3032 PWs) bands (ev): -21.1529 -21.1529 -15.6459 -15.6418 -15.2695 -15.2648 -15.2494 -15.2493 -6.0317 -6.0315 -4.4496 -4.4423 -2.4912 -2.4835 -2.4516 -2.4505 0.2152 0.2163 0.4261 0.4262 1.0132 1.0244 1.0702 1.0785 1.2165 1.2273 2.6066 2.6435 2.7679 2.8076 2.9320 2.9425 3.1062 3.1562 3.2049 3.2156 3.6475 3.6832 3.7607 3.7891 3.8466 3.8552 8.8758 8.8764 10.0548 10.0559 10.1535 10.1591 11.1581 11.1590 k = 0.5221-0.2505 0.4082 ( 3028 PWs) bands (ev): -21.1529 -21.1529 -15.6454 -15.6424 -15.2689 -15.2653 -15.2493 -15.2492 -6.0319 -6.0318 -4.4504 -4.4448 -2.4880 -2.4821 -2.4491 -2.4485 0.2229 0.2237 0.4179 0.4180 1.0239 1.0343 1.0611 1.0683 1.2032 1.2125 2.6196 2.6482 2.7860 2.8176 2.9217 2.9280 3.1187 3.1590 3.1942 3.2055 3.6565 3.6838 3.7644 3.7860 3.8486 3.8548 8.8780 8.8785 10.0563 10.0573 10.1439 10.1483 11.1583 11.1588 k = 0.5147-0.2632 0.4082 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6450 -15.6429 -15.2682 -15.2659 -15.2492 -15.2492 -6.0322 -6.0321 -4.4506 -4.4468 -2.4854 -2.4814 -2.4473 -2.4470 0.2285 0.2292 0.4120 0.4121 1.0323 1.0405 1.0563 1.0616 1.1931 1.2000 2.6306 2.6501 2.8028 2.8257 2.9116 2.9141 3.1321 3.1638 3.1830 3.1959 3.6643 3.6828 3.7683 3.7828 3.8503 3.8543 8.8796 8.8799 10.0568 10.0575 10.1379 10.1408 11.1583 11.1587 k = 0.5074-0.2759 0.4082 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6445 -15.6435 -15.2676 -15.2664 -15.2492 -15.2492 -6.0323 -6.0323 -4.4503 -4.4484 -2.4834 -2.4814 -2.4462 -2.4461 0.2321 0.2324 0.4086 0.4086 1.0373 1.0411 1.0566 1.0587 1.1871 1.1909 2.6393 2.6492 2.8174 2.8299 2.9034 2.9035 3.1454 3.1689 3.1726 3.1867 3.6710 3.6803 3.7720 3.7793 3.8517 3.8537 8.8805 8.8807 10.0568 10.0572 10.1349 10.1364 11.1584 11.1586 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -21.1529 -21.1529 -15.6440 -15.6440 -15.2670 -15.2670 -15.2492 -15.2492 -6.0324 -6.0324 -4.4496 -4.4496 -2.4820 -2.4820 -2.4458 -2.4458 0.2334 0.2334 0.4074 0.4074 1.0397 1.0397 1.0579 1.0579 1.1864 1.1864 2.6456 2.6456 2.8273 2.8273 2.8997 2.8997 3.1584 3.1584 3.1783 3.1783 3.6763 3.6763 3.7757 3.7757 3.8529 3.8529 8.8809 8.8809 10.0569 10.0569 10.1345 10.1345 11.1584 11.1584 Writing output data file AgClO4.save init_run : 0.92s CPU 0.54s WALL ( 1 calls) electrons : 373.84s CPU 265.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.11s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 373.83s CPU 265.54s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.18s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.30s WALL ( 308 calls) cegterg : 343.61s CPU 247.72s WALL ( 648 calls) Called by sum_band: Called by *egterg: h_psi : 227.97s CPU 143.72s WALL ( 11949 calls) s_psi : 7.90s CPU 5.65s WALL ( 11949 calls) g_psi : 0.34s CPU 0.26s WALL ( 10993 calls) cdiaghg : 106.03s CPU 90.80s WALL ( 11301 calls) cegterg:over : 10.58s CPU 7.91s WALL ( 10993 calls) cegterg:upda : 7.78s CPU 6.40s WALL ( 10993 calls) cegterg:last : 4.09s CPU 3.31s WALL ( 1784 calls) cdiaghg:chol : 5.66s CPU 4.99s WALL ( 11301 calls) cdiaghg:inve : 3.83s CPU 3.26s WALL ( 11301 calls) cdiaghg:para : 5.74s CPU 5.20s WALL ( 22602 calls) Called by h_psi: h_psi:vloc : 207.89s CPU 129.00s WALL ( 11949 calls) h_psi:vnl : 19.76s CPU 14.48s WALL ( 11949 calls) add_vuspsi : 10.88s CPU 7.72s WALL ( 11949 calls) General routines calbec : 8.84s CPU 6.73s WALL ( 11949 calls) fft : 0.12s CPU 0.06s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 197.60s CPU 121.37s WALL ( 1063108 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.34s CPU 0.57s WALL ( 616 calls) Parallel routines fft_scatter : 66.33s CPU 47.19s WALL ( 1063131 calls) PWSCF : 6m27.55s CPU 4m47.76s WALL This run was terminated on: 20:54: 0 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=