Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./B6P.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 35 10 2266 865 132 Max 66 36 11 2273 883 136 Sum 2375 1261 367 81775 31483 4841 bravais-lattice index = 14 lattice parameter (alat) = 9.9172 a.u. unit-cell volume = 826.6926 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.917231 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.349915 celldm(5)= 0.349915 celldm(6)= 0.349915 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.349915 0.936781 0.000000 ) a(3) = ( 0.349915 0.242826 0.904762 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.373529 -0.286498 ) b(2) = ( 0.000000 1.067485 -0.286498 ) b(3) = ( 0.000000 0.000000 1.105263 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 255 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 2) = ( 0.0147059 -0.0054931 -0.0042132), wk = 0.0039216 k( 3) = ( 0.0294118 -0.0109862 -0.0084264), wk = 0.0039216 k( 4) = ( 0.0441177 -0.0164792 -0.0126396), wk = 0.0039216 k( 5) = ( 0.0588235 -0.0219723 -0.0168528), wk = 0.0039216 k( 6) = ( 0.0735294 -0.0274654 -0.0210660), wk = 0.0039216 k( 7) = ( 0.0882353 -0.0329585 -0.0252792), wk = 0.0039216 k( 8) = ( 0.1029412 -0.0384515 -0.0294925), wk = 0.0039216 k( 9) = ( 0.1176471 -0.0439446 -0.0337057), wk = 0.0039216 k( 10) = ( 0.1323529 -0.0494377 -0.0379189), wk = 0.0039216 k( 11) = ( 0.1470588 -0.0549308 -0.0421321), wk = 0.0039216 k( 12) = ( 0.1617647 -0.0604238 -0.0463453), wk = 0.0039216 k( 13) = ( 0.1764706 -0.0659169 -0.0505585), wk = 0.0039216 k( 14) = ( 0.1911765 -0.0714100 -0.0547717), wk = 0.0039216 k( 15) = ( 0.2058823 -0.0769031 -0.0589849), wk = 0.0039216 k( 16) = ( 0.2205882 -0.0823961 -0.0631981), wk = 0.0039216 k( 17) = ( 0.2352941 -0.0878892 -0.0674113), wk = 0.0039216 k( 18) = ( 0.2500000 -0.0933823 -0.0716245), wk = 0.0039216 k( 19) = ( 0.2647059 -0.0988754 -0.0758377), wk = 0.0039216 k( 20) = ( 0.2794118 -0.1043684 -0.0800509), wk = 0.0039216 k( 21) = ( 0.2941177 -0.1098615 -0.0842641), wk = 0.0039216 k( 22) = ( 0.3088235 -0.1153546 -0.0884774), wk = 0.0039216 k( 23) = ( 0.3235294 -0.1208477 -0.0926906), wk = 0.0039216 k( 24) = ( 0.3382353 -0.1263408 -0.0969038), wk = 0.0039216 k( 25) = ( 0.3529412 -0.1318338 -0.1011170), wk = 0.0039216 k( 26) = ( 0.3676471 -0.1373269 -0.1053302), wk = 0.0039216 k( 27) = ( 0.3823529 -0.1428200 -0.1095434), wk = 0.0039216 k( 28) = ( 0.3970588 -0.1483131 -0.1137566), wk = 0.0039216 k( 29) = ( 0.4117647 -0.1538061 -0.1179698), wk = 0.0039216 k( 30) = ( 0.4264706 -0.1592992 -0.1221830), wk = 0.0039216 k( 31) = ( 0.4411765 -0.1647923 -0.1263962), wk = 0.0039216 k( 32) = ( 0.4558823 -0.1702854 -0.1306094), wk = 0.0039216 k( 33) = ( 0.4705882 -0.1757784 -0.1348226), wk = 0.0039216 k( 34) = ( 0.4852941 -0.1812715 -0.1390358), wk = 0.0039216 k( 35) = ( 0.5000000 -0.1867646 -0.1432491), wk = 0.0039216 k( 36) = ( 0.5000000 -0.1867646 -0.1432491), wk = 0.0039216 k( 37) = ( 0.5000000 -0.1766356 -0.1564549), wk = 0.0039216 k( 38) = ( 0.5000000 -0.1665067 -0.1696608), wk = 0.0039216 k( 39) = ( 0.5000000 -0.1563777 -0.1828667), wk = 0.0039216 k( 40) = ( 0.5000000 -0.1462488 -0.1960726), wk = 0.0039216 k( 41) = ( 0.5000000 -0.1361198 -0.2092784), wk = 0.0039216 k( 42) = ( 0.5000000 -0.1259909 -0.2224843), wk = 0.0039216 k( 43) = ( 0.5000000 -0.1158619 -0.2356902), wk = 0.0039216 k( 44) = ( 0.5000000 -0.1057330 -0.2488961), wk = 0.0039216 k( 45) = ( 0.5000000 -0.0956040 -0.2621020), wk = 0.0039216 k( 46) = ( 0.5000000 -0.0854751 -0.2753078), wk = 0.0039216 k( 47) = ( 0.5000000 -0.0753461 -0.2885137), wk = 0.0039216 k( 48) = ( 0.5000000 -0.0652172 -0.3017196), wk = 0.0039216 k( 49) = ( 0.5000000 -0.0550882 -0.3149255), wk = 0.0039216 k( 50) = ( 0.5000000 -0.0449593 -0.3281313), wk = 0.0039216 k( 51) = ( 0.5000000 -0.0348303 -0.3413372), wk = 0.0039216 k( 52) = ( 0.5000000 -0.0247014 -0.3545431), wk = 0.0039216 k( 53) = ( 0.5000000 -0.0145724 -0.3677490), wk = 0.0039216 k( 54) = ( 0.5000000 -0.0044435 -0.3809548), wk = 0.0039216 k( 55) = ( 0.5000000 0.0056855 -0.3941607), wk = 0.0039216 k( 56) = ( 0.5000000 0.0158144 -0.4073666), wk = 0.0039216 k( 57) = ( 0.5000000 0.0259434 -0.4205725), wk = 0.0039216 k( 58) = ( 0.5000000 0.0360723 -0.4337784), wk = 0.0039216 k( 59) = ( 0.5000000 0.0462013 -0.4469842), wk = 0.0039216 k( 60) = ( 0.5000000 0.0563302 -0.4601901), wk = 0.0039216 k( 61) = ( 0.5000000 0.0664592 -0.4733960), wk = 0.0039216 k( 62) = ( 0.5000000 0.0765881 -0.4866019), wk = 0.0039216 k( 63) = ( 0.5000000 0.0867171 -0.4998078), wk = 0.0039216 k( 64) = ( 0.5000000 0.0968460 -0.5130136), wk = 0.0039216 k( 65) = ( 0.5000000 0.1069750 -0.5262195), wk = 0.0039216 k( 66) = ( 0.5000000 0.1171039 -0.5394254), wk = 0.0039216 k( 67) = ( 0.5000000 0.1272329 -0.5526313), wk = 0.0039216 k( 68) = ( 0.7058530 0.2700858 -0.0203649), wk = 0.0039216 k( 69) = ( 0.6964961 0.2735809 -0.0073423), wk = 0.0039216 k( 70) = ( 0.6871391 0.2770760 0.0056803), wk = 0.0039216 k( 71) = ( 0.6777821 0.2805710 0.0187030), wk = 0.0039216 k( 72) = ( 0.6684252 0.2840661 0.0317256), wk = 0.0039216 k( 73) = ( 0.6590682 0.2875612 0.0447483), wk = 0.0039216 k( 74) = ( 0.6497113 0.2910563 0.0577709), wk = 0.0039216 k( 75) = ( 0.6403543 0.2945514 0.0707935), wk = 0.0039216 k( 76) = ( 0.6309974 0.2980465 0.0838162), wk = 0.0039216 k( 77) = ( 0.6216404 0.3015416 0.0968388), wk = 0.0039216 k( 78) = ( 0.6122835 0.3050367 0.1098615), wk = 0.0039216 k( 79) = ( 0.6029265 0.3085318 0.1228841), wk = 0.0039216 k( 80) = ( 0.5935696 0.3120269 0.1359067), wk = 0.0039216 k( 81) = ( 0.5842126 0.3155220 0.1489294), wk = 0.0039216 k( 82) = ( 0.5748556 0.3190171 0.1619520), wk = 0.0039216 k( 83) = ( 0.5654987 0.3225122 0.1749747), wk = 0.0039216 k( 84) = ( 0.5561417 0.3260073 0.1879973), wk = 0.0039216 k( 85) = ( 0.5467848 0.3295024 0.2010200), wk = 0.0039216 k( 86) = ( 0.5374278 0.3329975 0.2140426), wk = 0.0039216 k( 87) = ( 0.5280709 0.3364926 0.2270652), wk = 0.0039216 k( 88) = ( 0.5187139 0.3399877 0.2400879), wk = 0.0039216 k( 89) = ( 0.5093570 0.3434828 0.2531105), wk = 0.0039216 k( 90) = ( 0.5000000 0.3469779 0.2661332), wk = 0.0039216 k( 91) = ( 0.5000000 0.3469779 0.2661332), wk = 0.0039216 k( 92) = ( 0.4875000 0.3383034 0.2594798), wk = 0.0039216 k( 93) = ( 0.4750000 0.3296290 0.2528265), wk = 0.0039216 k( 94) = ( 0.4625000 0.3209545 0.2461732), wk = 0.0039216 k( 95) = ( 0.4500000 0.3122801 0.2395198), wk = 0.0039216 k( 96) = ( 0.4375000 0.3036056 0.2328665), wk = 0.0039216 k( 97) = ( 0.4250000 0.2949312 0.2262132), wk = 0.0039216 k( 98) = ( 0.4125000 0.2862567 0.2195599), wk = 0.0039216 k( 99) = ( 0.4000000 0.2775823 0.2129065), wk = 0.0039216 k( 100) = ( 0.3875000 0.2689078 0.2062532), wk = 0.0039216 k( 101) = ( 0.3750000 0.2602334 0.1995999), wk = 0.0039216 k( 102) = ( 0.3625000 0.2515590 0.1929465), wk = 0.0039216 k( 103) = ( 0.3500000 0.2428845 0.1862932), wk = 0.0039216 k( 104) = ( 0.3375000 0.2342101 0.1796399), wk = 0.0039216 k( 105) = ( 0.3250000 0.2255356 0.1729865), wk = 0.0039216 k( 106) = ( 0.3125000 0.2168612 0.1663332), wk = 0.0039216 k( 107) = ( 0.3000000 0.2081867 0.1596799), wk = 0.0039216 k( 108) = ( 0.2875000 0.1995123 0.1530266), wk = 0.0039216 k( 109) = ( 0.2750000 0.1908378 0.1463732), wk = 0.0039216 k( 110) = ( 0.2625000 0.1821634 0.1397199), wk = 0.0039216 k( 111) = ( 0.2500000 0.1734889 0.1330666), wk = 0.0039216 k( 112) = ( 0.2375000 0.1648145 0.1264132), wk = 0.0039216 k( 113) = ( 0.2250000 0.1561400 0.1197599), wk = 0.0039216 k( 114) = ( 0.2125000 0.1474656 0.1131066), wk = 0.0039216 k( 115) = ( 0.2000000 0.1387911 0.1064533), wk = 0.0039216 k( 116) = ( 0.1875000 0.1301167 0.0997999), wk = 0.0039216 k( 117) = ( 0.1750000 0.1214423 0.0931466), wk = 0.0039216 k( 118) = ( 0.1625000 0.1127678 0.0864933), wk = 0.0039216 k( 119) = ( 0.1500000 0.1040934 0.0798399), wk = 0.0039216 k( 120) = ( 0.1375000 0.0954189 0.0731866), wk = 0.0039216 k( 121) = ( 0.1250000 0.0867445 0.0665333), wk = 0.0039216 k( 122) = ( 0.1125000 0.0780700 0.0598800), wk = 0.0039216 k( 123) = ( 0.1000000 0.0693956 0.0532266), wk = 0.0039216 k( 124) = ( 0.0875000 0.0607211 0.0465733), wk = 0.0039216 k( 125) = ( 0.0750000 0.0520467 0.0399200), wk = 0.0039216 k( 126) = ( 0.0625000 0.0433722 0.0332666), wk = 0.0039216 k( 127) = ( 0.0500000 0.0346978 0.0266133), wk = 0.0039216 k( 128) = ( 0.0375000 0.0260233 0.0199600), wk = 0.0039216 k( 129) = ( 0.0250000 0.0173489 0.0133067), wk = 0.0039216 k( 130) = ( 0.0125000 0.0086744 0.0066533), wk = 0.0039216 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 133) = ( 0.0094541 -0.0035314 -0.0131579), wk = 0.0039216 k( 134) = ( 0.0189083 -0.0070628 -0.0263158), wk = 0.0039216 k( 135) = ( 0.0283624 -0.0105942 -0.0394737), wk = 0.0039216 k( 136) = ( 0.0378165 -0.0141256 -0.0526315), wk = 0.0039216 k( 137) = ( 0.0472706 -0.0176570 -0.0657894), wk = 0.0039216 k( 138) = ( 0.0567248 -0.0211884 -0.0789473), wk = 0.0039216 k( 139) = ( 0.0661789 -0.0247198 -0.0921052), wk = 0.0039216 k( 140) = ( 0.0756330 -0.0282512 -0.1052631), wk = 0.0039216 k( 141) = ( 0.0850872 -0.0317825 -0.1184210), wk = 0.0039216 k( 142) = ( 0.0945413 -0.0353139 -0.1315789), wk = 0.0039216 k( 143) = ( 0.1039954 -0.0388453 -0.1447368), wk = 0.0039216 k( 144) = ( 0.1134496 -0.0423767 -0.1578946), wk = 0.0039216 k( 145) = ( 0.1229037 -0.0459081 -0.1710525), wk = 0.0039216 k( 146) = ( 0.1323578 -0.0494395 -0.1842104), wk = 0.0039216 k( 147) = ( 0.1418120 -0.0529709 -0.1973683), wk = 0.0039216 k( 148) = ( 0.1512661 -0.0565023 -0.2105262), wk = 0.0039216 k( 149) = ( 0.1607202 -0.0600337 -0.2236841), wk = 0.0039216 k( 150) = ( 0.1701744 -0.0635651 -0.2368420), wk = 0.0039216 k( 151) = ( 0.1796285 -0.0670965 -0.2499999), wk = 0.0039216 k( 152) = ( 0.1890826 -0.0706279 -0.2631577), wk = 0.0039216 k( 153) = ( 0.1985368 -0.0741593 -0.2763156), wk = 0.0039216 k( 154) = ( 0.2079909 -0.0776907 -0.2894735), wk = 0.0039216 k( 155) = ( 0.2174450 -0.0812221 -0.3026314), wk = 0.0039216 k( 156) = ( 0.2268991 -0.0847535 -0.3157893), wk = 0.0039216 k( 157) = ( 0.2363533 -0.0882848 -0.3289472), wk = 0.0039216 k( 158) = ( 0.2458074 -0.0918162 -0.3421051), wk = 0.0039216 k( 159) = ( 0.2552615 -0.0953476 -0.3552629), wk = 0.0039216 k( 160) = ( 0.2647157 -0.0988790 -0.3684208), wk = 0.0039216 k( 161) = ( 0.2741698 -0.1024104 -0.3815787), wk = 0.0039216 k( 162) = ( 0.2836239 -0.1059418 -0.3947366), wk = 0.0039216 k( 163) = ( 0.2930781 -0.1094732 -0.4078945), wk = 0.0039216 k( 164) = ( 0.3025322 -0.1130046 -0.4210524), wk = 0.0039216 k( 165) = ( 0.3119863 -0.1165360 -0.4342103), wk = 0.0039216 k( 166) = ( 0.3214404 -0.1200674 -0.4473682), wk = 0.0039216 k( 167) = ( 0.3308946 -0.1235988 -0.4605260), wk = 0.0039216 k( 168) = ( 0.3403487 -0.1271302 -0.4736839), wk = 0.0039216 k( 169) = ( 0.3498028 -0.1306616 -0.4868418), wk = 0.0039216 k( 170) = ( 0.3592570 -0.1341930 -0.4999997), wk = 0.0039216 k( 171) = ( 0.3687111 -0.1377244 -0.5131576), wk = 0.0039216 k( 172) = ( 0.3781652 -0.1412558 -0.5263155), wk = 0.0039216 k( 173) = ( 0.3876194 -0.1447871 -0.5394734), wk = 0.0039216 k( 174) = ( 0.3970735 -0.1483185 -0.5526313), wk = 0.0039216 k( 175) = ( 0.6029265 0.1986593 -0.2864981), wk = 0.0039216 k( 176) = ( 0.5935696 0.2121428 -0.2864981), wk = 0.0039216 k( 177) = ( 0.5842126 0.2256263 -0.2864981), wk = 0.0039216 k( 178) = ( 0.5748556 0.2391098 -0.2864981), wk = 0.0039216 k( 179) = ( 0.5654987 0.2525933 -0.2864981), wk = 0.0039216 k( 180) = ( 0.5561417 0.2660768 -0.2864981), wk = 0.0039216 k( 181) = ( 0.5467848 0.2795604 -0.2864981), wk = 0.0039216 k( 182) = ( 0.5374278 0.2930438 -0.2864981), wk = 0.0039216 k( 183) = ( 0.5280709 0.3065274 -0.2864981), wk = 0.0039216 k( 184) = ( 0.5187139 0.3200109 -0.2864981), wk = 0.0039216 k( 185) = ( 0.5093570 0.3334944 -0.2864981), wk = 0.0039216 k( 186) = ( 0.5000000 0.3469779 -0.2864981), wk = 0.0039216 k( 187) = ( 0.5000000 0.3469779 -0.2864981), wk = 0.0039216 k( 188) = ( 0.5057181 0.3509460 -0.2717129), wk = 0.0039216 k( 189) = ( 0.5114363 0.3549141 -0.2569278), wk = 0.0039216 k( 190) = ( 0.5171544 0.3588823 -0.2421426), wk = 0.0039216 k( 191) = ( 0.5228726 0.3628504 -0.2273574), wk = 0.0039216 k( 192) = ( 0.5285907 0.3668185 -0.2125722), wk = 0.0039216 k( 193) = ( 0.5343088 0.3707867 -0.1977870), wk = 0.0039216 k( 194) = ( 0.5400270 0.3747548 -0.1830019), wk = 0.0039216 k( 195) = ( 0.5457451 0.3787229 -0.1682167), wk = 0.0039216 k( 196) = ( 0.5514632 0.3826911 -0.1534315), wk = 0.0039216 k( 197) = ( 0.5571814 0.3866592 -0.1386463), wk = 0.0039216 k( 198) = ( 0.5628995 0.3906274 -0.1238612), wk = 0.0039216 k( 199) = ( 0.5686177 0.3945955 -0.1090760), wk = 0.0039216 k( 200) = ( 0.5743358 0.3985636 -0.0942908), wk = 0.0039216 k( 201) = ( 0.5800540 0.4025318 -0.0795056), wk = 0.0039216 k( 202) = ( 0.5857721 0.4064999 -0.0647205), wk = 0.0039216 k( 203) = ( 0.5914902 0.4104680 -0.0499353), wk = 0.0039216 k( 204) = ( 0.5972084 0.4144362 -0.0351501), wk = 0.0039216 k( 205) = ( 0.6029265 0.4184043 -0.0203649), wk = 0.0039216 k( 206) = ( 0.6029265 0.4184043 -0.0203649), wk = 0.0039216 k( 207) = ( 0.5975093 0.4146450 -0.0052861), wk = 0.0039216 k( 208) = ( 0.5920921 0.4108857 0.0097927), wk = 0.0039216 k( 209) = ( 0.5866750 0.4071264 0.0248716), wk = 0.0039216 k( 210) = ( 0.5812578 0.4033672 0.0399504), wk = 0.0039216 k( 211) = ( 0.5758406 0.3996079 0.0550293), wk = 0.0039216 k( 212) = ( 0.5704234 0.3958486 0.0701081), wk = 0.0039216 k( 213) = ( 0.5650062 0.3920893 0.0851870), wk = 0.0039216 k( 214) = ( 0.5595890 0.3883300 0.1002658), wk = 0.0039216 k( 215) = ( 0.5541718 0.3845707 0.1153447), wk = 0.0039216 k( 216) = ( 0.5487547 0.3808114 0.1304235), wk = 0.0039216 k( 217) = ( 0.5433375 0.3770522 0.1455024), wk = 0.0039216 k( 218) = ( 0.5379203 0.3732929 0.1605812), wk = 0.0039216 k( 219) = ( 0.5325031 0.3695336 0.1756601), wk = 0.0039216 k( 220) = ( 0.5270859 0.3657743 0.1907389), wk = 0.0039216 k( 221) = ( 0.5216687 0.3620150 0.2058178), wk = 0.0039216 k( 222) = ( 0.5162516 0.3582557 0.2208966), wk = 0.0039216 k( 223) = ( 0.5108344 0.3544964 0.2359755), wk = 0.0039216 k( 224) = ( 0.5054172 0.3507371 0.2510543), wk = 0.0039216 k( 225) = ( 0.5000000 0.3469779 0.2661332), wk = 0.0039216 k( 226) = ( 0.5000000 -0.1867646 -0.1432491), wk = 0.0039216 k( 227) = ( 0.5070984 -0.1747998 -0.1340720), wk = 0.0039216 k( 228) = ( 0.5141968 -0.1628351 -0.1248950), wk = 0.0039216 k( 229) = ( 0.5212951 -0.1508703 -0.1157180), wk = 0.0039216 k( 230) = ( 0.5283935 -0.1389056 -0.1065410), wk = 0.0039216 k( 231) = ( 0.5354919 -0.1269408 -0.0973640), wk = 0.0039216 k( 232) = ( 0.5425903 -0.1149761 -0.0881870), wk = 0.0039216 k( 233) = ( 0.5496887 -0.1030113 -0.0790100), wk = 0.0039216 k( 234) = ( 0.5567870 -0.0910466 -0.0698330), wk = 0.0039216 k( 235) = ( 0.5638854 -0.0790818 -0.0606560), wk = 0.0039216 k( 236) = ( 0.5709838 -0.0671170 -0.0514790), wk = 0.0039216 k( 237) = ( 0.5780822 -0.0551523 -0.0423020), wk = 0.0039216 k( 238) = ( 0.5851806 -0.0431875 -0.0331250), wk = 0.0039216 k( 239) = ( 0.5922789 -0.0312228 -0.0239480), wk = 0.0039216 k( 240) = ( 0.5993773 -0.0192580 -0.0147710), wk = 0.0039216 k( 241) = ( 0.6064757 -0.0072933 -0.0055940), wk = 0.0039216 k( 242) = ( 0.6135741 0.0046715 0.0035830), wk = 0.0039216 k( 243) = ( 0.6206725 0.0166362 0.0127600), wk = 0.0039216 k( 244) = ( 0.6277708 0.0286010 0.0219370), wk = 0.0039216 k( 245) = ( 0.6348692 0.0405657 0.0311140), wk = 0.0039216 k( 246) = ( 0.6419676 0.0525305 0.0402911), wk = 0.0039216 k( 247) = ( 0.6490660 0.0644952 0.0494681), wk = 0.0039216 k( 248) = ( 0.6561643 0.0764600 0.0586451), wk = 0.0039216 k( 249) = ( 0.6632627 0.0884247 0.0678221), wk = 0.0039216 k( 250) = ( 0.6703611 0.1003895 0.0769991), wk = 0.0039216 k( 251) = ( 0.6774595 0.1123543 0.0861761), wk = 0.0039216 k( 252) = ( 0.6845579 0.1243190 0.0953531), wk = 0.0039216 k( 253) = ( 0.6916562 0.1362838 0.1045301), wk = 0.0039216 k( 254) = ( 0.6987546 0.1482485 0.1137071), wk = 0.0039216 k( 255) = ( 0.7058530 0.1602133 0.1228841), wk = 0.0039216 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 2) = ( 0.0147059 -0.0000000 0.0000000), wk = 0.0039216 k( 3) = ( 0.0294118 -0.0000000 0.0000000), wk = 0.0039216 k( 4) = ( 0.0441177 0.0000000 0.0000000), wk = 0.0039216 k( 5) = ( 0.0588235 -0.0000000 -0.0000000), wk = 0.0039216 k( 6) = ( 0.0735294 -0.0000000 0.0000000), wk = 0.0039216 k( 7) = ( 0.0882353 -0.0000000 -0.0000000), wk = 0.0039216 k( 8) = ( 0.1029412 0.0000000 -0.0000000), wk = 0.0039216 k( 9) = ( 0.1176471 -0.0000000 -0.0000000), wk = 0.0039216 k( 10) = ( 0.1323529 0.0000000 -0.0000000), wk = 0.0039216 k( 11) = ( 0.1470588 -0.0000000 0.0000000), wk = 0.0039216 k( 12) = ( 0.1617647 0.0000000 -0.0000000), wk = 0.0039216 k( 13) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0039216 k( 14) = ( 0.1911765 0.0000000 -0.0000000), wk = 0.0039216 k( 15) = ( 0.2058823 0.0000000 -0.0000000), wk = 0.0039216 k( 16) = ( 0.2205882 0.0000000 -0.0000000), wk = 0.0039216 k( 17) = ( 0.2352941 -0.0000000 -0.0000000), wk = 0.0039216 k( 18) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039216 k( 19) = ( 0.2647059 0.0000000 -0.0000000), wk = 0.0039216 k( 20) = ( 0.2794118 -0.0000000 0.0000000), wk = 0.0039216 k( 21) = ( 0.2941177 -0.0000000 0.0000000), wk = 0.0039216 k( 22) = ( 0.3088235 0.0000000 -0.0000000), wk = 0.0039216 k( 23) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0039216 k( 24) = ( 0.3382353 0.0000000 -0.0000000), wk = 0.0039216 k( 25) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0039216 k( 26) = ( 0.3676471 0.0000000 0.0000000), wk = 0.0039216 k( 27) = ( 0.3823529 0.0000000 -0.0000000), wk = 0.0039216 k( 28) = ( 0.3970588 -0.0000000 0.0000000), wk = 0.0039216 k( 29) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0039216 k( 30) = ( 0.4264706 -0.0000000 -0.0000000), wk = 0.0039216 k( 31) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0039216 k( 32) = ( 0.4558823 0.0000000 0.0000000), wk = 0.0039216 k( 33) = ( 0.4705882 -0.0000000 -0.0000000), wk = 0.0039216 k( 34) = ( 0.4852941 0.0000000 0.0000000), wk = 0.0039216 k( 35) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039216 k( 36) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039216 k( 37) = ( 0.5000000 0.0094886 -0.0094886), wk = 0.0039216 k( 38) = ( 0.5000000 0.0189772 -0.0189772), wk = 0.0039216 k( 39) = ( 0.5000000 0.0284658 -0.0284658), wk = 0.0039216 k( 40) = ( 0.5000000 0.0379545 -0.0379544), wk = 0.0039216 k( 41) = ( 0.5000000 0.0474431 -0.0474431), wk = 0.0039216 k( 42) = ( 0.5000000 0.0569317 -0.0569317), wk = 0.0039216 k( 43) = ( 0.5000000 0.0664203 -0.0664203), wk = 0.0039216 k( 44) = ( 0.5000000 0.0759089 -0.0759089), wk = 0.0039216 k( 45) = ( 0.5000000 0.0853975 -0.0853975), wk = 0.0039216 k( 46) = ( 0.5000000 0.0948861 -0.0948861), wk = 0.0039216 k( 47) = ( 0.5000000 0.1043747 -0.1043747), wk = 0.0039216 k( 48) = ( 0.5000000 0.1138633 -0.1138634), wk = 0.0039216 k( 49) = ( 0.5000000 0.1233520 -0.1233520), wk = 0.0039216 k( 50) = ( 0.5000000 0.1328406 -0.1328406), wk = 0.0039216 k( 51) = ( 0.5000000 0.1423292 -0.1423292), wk = 0.0039216 k( 52) = ( 0.5000000 0.1518178 -0.1518178), wk = 0.0039216 k( 53) = ( 0.5000000 0.1613064 -0.1613064), wk = 0.0039216 k( 54) = ( 0.5000000 0.1707950 -0.1707950), wk = 0.0039216 k( 55) = ( 0.5000000 0.1802836 -0.1802836), wk = 0.0039216 k( 56) = ( 0.5000000 0.1897723 -0.1897723), wk = 0.0039216 k( 57) = ( 0.5000000 0.1992609 -0.1992609), wk = 0.0039216 k( 58) = ( 0.5000000 0.2087495 -0.2087495), wk = 0.0039216 k( 59) = ( 0.5000000 0.2182381 -0.2182381), wk = 0.0039216 k( 60) = ( 0.5000000 0.2277267 -0.2277267), wk = 0.0039216 k( 61) = ( 0.5000000 0.2372153 -0.2372153), wk = 0.0039216 k( 62) = ( 0.5000000 0.2467039 -0.2467039), wk = 0.0039216 k( 63) = ( 0.5000000 0.2561925 -0.2561926), wk = 0.0039216 k( 64) = ( 0.5000000 0.2656812 -0.2656812), wk = 0.0039216 k( 65) = ( 0.5000000 0.2751698 -0.2751698), wk = 0.0039216 k( 66) = ( 0.5000000 0.2846584 -0.2846584), wk = 0.0039216 k( 67) = ( 0.5000000 0.2941470 -0.2941470), wk = 0.0039216 k( 68) = ( 0.7058530 0.5000000 0.2941470), wk = 0.0039216 k( 69) = ( 0.6964961 0.5000000 0.3035040), wk = 0.0039216 k( 70) = ( 0.6871391 0.5000000 0.3128609), wk = 0.0039216 k( 71) = ( 0.6777821 0.5000000 0.3222179), wk = 0.0039216 k( 72) = ( 0.6684252 0.5000000 0.3315748), wk = 0.0039216 k( 73) = ( 0.6590682 0.5000000 0.3409318), wk = 0.0039216 k( 74) = ( 0.6497113 0.5000000 0.3502887), wk = 0.0039216 k( 75) = ( 0.6403543 0.5000000 0.3596457), wk = 0.0039216 k( 76) = ( 0.6309974 0.5000000 0.3690026), wk = 0.0039216 k( 77) = ( 0.6216404 0.5000000 0.3783596), wk = 0.0039216 k( 78) = ( 0.6122835 0.5000000 0.3877165), wk = 0.0039216 k( 79) = ( 0.6029265 0.5000000 0.3970735), wk = 0.0039216 k( 80) = ( 0.5935696 0.5000000 0.4064304), wk = 0.0039216 k( 81) = ( 0.5842126 0.5000000 0.4157874), wk = 0.0039216 k( 82) = ( 0.5748556 0.5000000 0.4251444), wk = 0.0039216 k( 83) = ( 0.5654987 0.5000000 0.4345013), wk = 0.0039216 k( 84) = ( 0.5561417 0.5000000 0.4438583), wk = 0.0039216 k( 85) = ( 0.5467848 0.5000000 0.4532152), wk = 0.0039216 k( 86) = ( 0.5374278 0.5000000 0.4625722), wk = 0.0039216 k( 87) = ( 0.5280709 0.5000000 0.4719291), wk = 0.0039216 k( 88) = ( 0.5187139 0.5000000 0.4812861), wk = 0.0039216 k( 89) = ( 0.5093570 0.5000000 0.4906431), wk = 0.0039216 k( 90) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 91) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 92) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0039216 k( 93) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0039216 k( 94) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0039216 k( 95) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0039216 k( 96) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039216 k( 97) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0039216 k( 98) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0039216 k( 99) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0039216 k( 100) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0039216 k( 101) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039216 k( 102) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0039216 k( 103) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0039216 k( 104) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0039216 k( 105) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0039216 k( 106) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039216 k( 107) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0039216 k( 108) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0039216 k( 109) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0039216 k( 110) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0039216 k( 111) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039216 k( 112) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0039216 k( 113) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0039216 k( 114) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0039216 k( 115) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0039216 k( 116) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039216 k( 117) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0039216 k( 118) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0039216 k( 119) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0039216 k( 120) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0039216 k( 121) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039216 k( 122) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0039216 k( 123) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0039216 k( 124) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0039216 k( 125) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0039216 k( 126) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039216 k( 127) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0039216 k( 128) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0039216 k( 129) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0039216 k( 130) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0039216 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 133) = ( 0.0094541 0.0000000 -0.0094541), wk = 0.0039216 k( 134) = ( 0.0189083 0.0000000 -0.0189083), wk = 0.0039216 k( 135) = ( 0.0283624 0.0000000 -0.0283624), wk = 0.0039216 k( 136) = ( 0.0378165 0.0000000 -0.0378165), wk = 0.0039216 k( 137) = ( 0.0472706 -0.0000000 -0.0472707), wk = 0.0039216 k( 138) = ( 0.0567248 0.0000000 -0.0567248), wk = 0.0039216 k( 139) = ( 0.0661789 -0.0000000 -0.0661789), wk = 0.0039216 k( 140) = ( 0.0756330 -0.0000000 -0.0756330), wk = 0.0039216 k( 141) = ( 0.0850872 0.0000000 -0.0850872), wk = 0.0039216 k( 142) = ( 0.0945413 0.0000000 -0.0945413), wk = 0.0039216 k( 143) = ( 0.1039954 -0.0000000 -0.1039954), wk = 0.0039216 k( 144) = ( 0.1134496 -0.0000000 -0.1134496), wk = 0.0039216 k( 145) = ( 0.1229037 0.0000000 -0.1229037), wk = 0.0039216 k( 146) = ( 0.1323578 -0.0000000 -0.1323578), wk = 0.0039216 k( 147) = ( 0.1418120 0.0000000 -0.1418120), wk = 0.0039216 k( 148) = ( 0.1512661 -0.0000000 -0.1512661), wk = 0.0039216 k( 149) = ( 0.1607202 0.0000000 -0.1607202), wk = 0.0039216 k( 150) = ( 0.1701744 0.0000000 -0.1701744), wk = 0.0039216 k( 151) = ( 0.1796285 0.0000000 -0.1796285), wk = 0.0039216 k( 152) = ( 0.1890826 0.0000000 -0.1890826), wk = 0.0039216 k( 153) = ( 0.1985368 0.0000000 -0.1985367), wk = 0.0039216 k( 154) = ( 0.2079909 -0.0000000 -0.2079909), wk = 0.0039216 k( 155) = ( 0.2174450 -0.0000000 -0.2174450), wk = 0.0039216 k( 156) = ( 0.2268991 -0.0000000 -0.2268991), wk = 0.0039216 k( 157) = ( 0.2363533 -0.0000000 -0.2363533), wk = 0.0039216 k( 158) = ( 0.2458074 0.0000000 -0.2458074), wk = 0.0039216 k( 159) = ( 0.2552615 0.0000000 -0.2552615), wk = 0.0039216 k( 160) = ( 0.2647157 0.0000000 -0.2647157), wk = 0.0039216 k( 161) = ( 0.2741698 0.0000000 -0.2741698), wk = 0.0039216 k( 162) = ( 0.2836239 0.0000000 -0.2836239), wk = 0.0039216 k( 163) = ( 0.2930781 0.0000000 -0.2930781), wk = 0.0039216 k( 164) = ( 0.3025322 0.0000000 -0.3025322), wk = 0.0039216 k( 165) = ( 0.3119863 0.0000000 -0.3119863), wk = 0.0039216 k( 166) = ( 0.3214404 0.0000000 -0.3214404), wk = 0.0039216 k( 167) = ( 0.3308946 0.0000000 -0.3308946), wk = 0.0039216 k( 168) = ( 0.3403487 0.0000000 -0.3403487), wk = 0.0039216 k( 169) = ( 0.3498028 0.0000000 -0.3498028), wk = 0.0039216 k( 170) = ( 0.3592570 0.0000000 -0.3592570), wk = 0.0039216 k( 171) = ( 0.3687111 0.0000000 -0.3687111), wk = 0.0039216 k( 172) = ( 0.3781652 0.0000000 -0.3781652), wk = 0.0039216 k( 173) = ( 0.3876194 0.0000000 -0.3876194), wk = 0.0039216 k( 174) = ( 0.3970735 0.0000000 -0.3970735), wk = 0.0039216 k( 175) = ( 0.6029265 0.3970735 0.0000000), wk = 0.0039216 k( 176) = ( 0.5935696 0.4064304 -0.0000000), wk = 0.0039216 k( 177) = ( 0.5842126 0.4157874 0.0000000), wk = 0.0039216 k( 178) = ( 0.5748556 0.4251444 -0.0000000), wk = 0.0039216 k( 179) = ( 0.5654987 0.4345013 0.0000000), wk = 0.0039216 k( 180) = ( 0.5561417 0.4438583 -0.0000000), wk = 0.0039216 k( 181) = ( 0.5467848 0.4532152 0.0000000), wk = 0.0039216 k( 182) = ( 0.5374278 0.4625722 -0.0000000), wk = 0.0039216 k( 183) = ( 0.5280709 0.4719291 -0.0000000), wk = 0.0039216 k( 184) = ( 0.5187139 0.4812861 -0.0000000), wk = 0.0039216 k( 185) = ( 0.5093570 0.4906430 0.0000000), wk = 0.0039216 k( 186) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039216 k( 187) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039216 k( 188) = ( 0.5057181 0.5057181 0.0163415), wk = 0.0039216 k( 189) = ( 0.5114363 0.5114363 0.0326830), wk = 0.0039216 k( 190) = ( 0.5171544 0.5171544 0.0490245), wk = 0.0039216 k( 191) = ( 0.5228726 0.5228726 0.0653660), wk = 0.0039216 k( 192) = ( 0.5285907 0.5285907 0.0817075), wk = 0.0039216 k( 193) = ( 0.5343088 0.5343088 0.0980490), wk = 0.0039216 k( 194) = ( 0.5400270 0.5400270 0.1143905), wk = 0.0039216 k( 195) = ( 0.5457451 0.5457451 0.1307320), wk = 0.0039216 k( 196) = ( 0.5514632 0.5514632 0.1470735), wk = 0.0039216 k( 197) = ( 0.5571814 0.5571814 0.1634150), wk = 0.0039216 k( 198) = ( 0.5628995 0.5628995 0.1797565), wk = 0.0039216 k( 199) = ( 0.5686177 0.5686177 0.1960980), wk = 0.0039216 k( 200) = ( 0.5743358 0.5743358 0.2124395), wk = 0.0039216 k( 201) = ( 0.5800540 0.5800540 0.2287810), wk = 0.0039216 k( 202) = ( 0.5857721 0.5857721 0.2451225), wk = 0.0039216 k( 203) = ( 0.5914902 0.5914902 0.2614640), wk = 0.0039216 k( 204) = ( 0.5972084 0.5972084 0.2778055), wk = 0.0039216 k( 205) = ( 0.6029265 0.6029265 0.2941470), wk = 0.0039216 k( 206) = ( 0.6029265 0.6029265 0.2941470), wk = 0.0039216 k( 207) = ( 0.5975093 0.5975093 0.3049814), wk = 0.0039216 k( 208) = ( 0.5920921 0.5920921 0.3158157), wk = 0.0039216 k( 209) = ( 0.5866750 0.5866750 0.3266501), wk = 0.0039216 k( 210) = ( 0.5812578 0.5812578 0.3374845), wk = 0.0039216 k( 211) = ( 0.5758406 0.5758406 0.3483188), wk = 0.0039216 k( 212) = ( 0.5704234 0.5704234 0.3591532), wk = 0.0039216 k( 213) = ( 0.5650062 0.5650062 0.3699876), wk = 0.0039216 k( 214) = ( 0.5595890 0.5595890 0.3808220), wk = 0.0039216 k( 215) = ( 0.5541718 0.5541718 0.3916563), wk = 0.0039216 k( 216) = ( 0.5487547 0.5487547 0.4024907), wk = 0.0039216 k( 217) = ( 0.5433375 0.5433375 0.4133251), wk = 0.0039216 k( 218) = ( 0.5379203 0.5379203 0.4241594), wk = 0.0039216 k( 219) = ( 0.5325031 0.5325031 0.4349938), wk = 0.0039216 k( 220) = ( 0.5270859 0.5270859 0.4458282), wk = 0.0039216 k( 221) = ( 0.5216687 0.5216687 0.4566625), wk = 0.0039216 k( 222) = ( 0.5162516 0.5162516 0.4674969), wk = 0.0039216 k( 223) = ( 0.5108344 0.5108344 0.4783313), wk = 0.0039216 k( 224) = ( 0.5054172 0.5054172 0.4891656), wk = 0.0039216 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 226) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0039216 k( 227) = ( 0.5070984 0.0136922 0.0136922), wk = 0.0039216 k( 228) = ( 0.5141968 0.0273844 0.0273844), wk = 0.0039216 k( 229) = ( 0.5212951 0.0410766 0.0410766), wk = 0.0039216 k( 230) = ( 0.5283935 0.0547688 0.0547688), wk = 0.0039216 k( 231) = ( 0.5354919 0.0684610 0.0684609), wk = 0.0039216 k( 232) = ( 0.5425903 0.0821531 0.0821531), wk = 0.0039216 k( 233) = ( 0.5496887 0.0958453 0.0958453), wk = 0.0039216 k( 234) = ( 0.5567870 0.1095375 0.1095375), wk = 0.0039216 k( 235) = ( 0.5638854 0.1232297 0.1232297), wk = 0.0039216 k( 236) = ( 0.5709838 0.1369219 0.1369219), wk = 0.0039216 k( 237) = ( 0.5780822 0.1506141 0.1506141), wk = 0.0039216 k( 238) = ( 0.5851806 0.1643063 0.1643063), wk = 0.0039216 k( 239) = ( 0.5922789 0.1779985 0.1779985), wk = 0.0039216 k( 240) = ( 0.5993773 0.1916906 0.1916906), wk = 0.0039216 k( 241) = ( 0.6064757 0.2053828 0.2053828), wk = 0.0039216 k( 242) = ( 0.6135741 0.2190750 0.2190750), wk = 0.0039216 k( 243) = ( 0.6206725 0.2327672 0.2327672), wk = 0.0039216 k( 244) = ( 0.6277708 0.2464594 0.2464594), wk = 0.0039216 k( 245) = ( 0.6348692 0.2601516 0.2601516), wk = 0.0039216 k( 246) = ( 0.6419676 0.2738438 0.2738438), wk = 0.0039216 k( 247) = ( 0.6490660 0.2875360 0.2875360), wk = 0.0039216 k( 248) = ( 0.6561643 0.3012282 0.3012282), wk = 0.0039216 k( 249) = ( 0.6632627 0.3149204 0.3149204), wk = 0.0039216 k( 250) = ( 0.6703611 0.3286125 0.3286126), wk = 0.0039216 k( 251) = ( 0.6774595 0.3423047 0.3423047), wk = 0.0039216 k( 252) = ( 0.6845579 0.3559969 0.3559969), wk = 0.0039216 k( 253) = ( 0.6916562 0.3696891 0.3696891), wk = 0.0039216 k( 254) = ( 0.6987546 0.3833813 0.3833813), wk = 0.0039216 k( 255) = ( 0.7058530 0.3970735 0.3970735), wk = 0.0039216 Dense grid: 81775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31483 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 238, 56) NL pseudopotentials 0.43 Mb ( 119, 236) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2273) G-vector shells 0.01 Mb ( 1848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 238, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.40 Mb ( 236, 2, 56) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./B6P.save/charge-density.dat Starting wfc are 112 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 6.2 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.6 secs Computing kpt #: 10 total cpu time spent up to now is 8.2 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.4 secs Computing kpt #: 13 total cpu time spent up to now is 10.0 secs Computing kpt #: 14 total cpu time spent up to now is 10.6 secs Computing kpt #: 15 total cpu time spent up to now is 11.2 secs Computing kpt #: 16 total cpu time spent up to now is 11.8 secs Computing kpt #: 17 total cpu time spent up to now is 12.3 secs Computing kpt #: 18 total cpu time spent up to now is 12.9 secs Computing kpt #: 19 total cpu time spent up to now is 13.5 secs Computing kpt #: 20 total cpu time spent up to now is 14.1 secs Computing kpt #: 21 total cpu time spent up to now is 14.7 secs Computing kpt #: 22 total cpu time spent up to now is 15.4 secs Computing kpt #: 23 total cpu time spent up to now is 16.1 secs Computing kpt #: 24 total cpu time spent up to now is 16.8 secs Computing kpt #: 25 total cpu time spent up to now is 17.4 secs Computing kpt #: 26 total cpu time spent up to now is 18.0 secs Computing kpt #: 27 total cpu time spent up to now is 18.6 secs Computing kpt #: 28 total cpu time spent up to now is 19.1 secs Computing kpt #: 29 total cpu time spent up to now is 19.7 secs Computing kpt #: 30 total cpu time spent up to now is 20.2 secs Computing kpt #: 31 total cpu time spent up to now is 20.7 secs Computing kpt #: 32 total cpu time spent up to now is 21.3 secs Computing kpt #: 33 total cpu time spent up to now is 21.8 secs Computing kpt #: 34 total cpu time spent up to now is 22.3 secs Computing kpt #: 35 total cpu time spent up to now is 22.9 secs Computing kpt #: 36 total cpu time spent up to now is 23.4 secs Computing kpt #: 37 total cpu time spent up to now is 23.9 secs Computing kpt #: 38 total cpu time spent up to now is 24.5 secs Computing kpt #: 39 total cpu time spent up to now is 25.0 secs Computing kpt #: 40 total cpu time spent up to now is 25.5 secs Computing kpt #: 41 total cpu time spent up to now is 26.1 secs Computing kpt #: 42 total cpu time spent up to now is 26.7 secs Computing kpt #: 43 total cpu time spent up to now is 27.3 secs Computing kpt #: 44 total cpu time spent up to now is 28.0 secs Computing kpt #: 45 total cpu time spent up to now is 28.7 secs Computing kpt #: 46 total cpu time spent up to now is 29.4 secs Computing kpt #: 47 total cpu time spent up to now is 30.1 secs Computing kpt #: 48 total cpu time spent up to now is 30.8 secs Computing kpt #: 49 total cpu time spent up to now is 31.5 secs Computing kpt #: 50 total cpu time spent up to now is 32.2 secs Computing kpt #: 51 total cpu time spent up to now is 32.9 secs Computing kpt #: 52 total cpu time spent up to now is 33.5 secs Computing kpt #: 53 total cpu time spent up to now is 34.2 secs Computing kpt #: 54 total cpu time spent up to now is 34.9 secs Computing kpt #: 55 total cpu time spent up to now is 35.6 secs Computing kpt #: 56 total cpu time spent up to now is 36.3 secs Computing kpt #: 57 total cpu time spent up to now is 37.0 secs Computing kpt #: 58 total cpu time spent up to now is 37.7 secs Computing kpt #: 59 total cpu time spent up to now is 38.3 secs Computing kpt #: 60 total cpu time spent up to now is 39.0 secs Computing kpt #: 61 total cpu time spent up to now is 39.6 secs Computing kpt #: 62 total cpu time spent up to now is 40.2 secs Computing kpt #: 63 total cpu time spent up to now is 40.8 secs Computing kpt #: 64 total cpu time spent up to now is 41.3 secs Computing kpt #: 65 total cpu time spent up to now is 41.9 secs Computing kpt #: 66 total cpu time spent up to now is 42.5 secs Computing kpt #: 67 total cpu time spent up to now is 43.2 secs Computing kpt #: 68 total cpu time spent up to now is 43.9 secs Computing kpt #: 69 total cpu time spent up to now is 44.5 secs Computing kpt #: 70 total cpu time spent up to now is 45.2 secs Computing kpt #: 71 total cpu time spent up to now is 45.8 secs Computing kpt #: 72 total cpu time spent up to now is 46.4 secs Computing kpt #: 73 total cpu time spent up to now is 47.0 secs Computing kpt #: 74 total cpu time spent up to now is 47.5 secs Computing kpt #: 75 total cpu time spent up to now is 48.1 secs Computing kpt #: 76 total cpu time spent up to now is 48.6 secs Computing kpt #: 77 total cpu time spent up to now is 49.2 secs Computing kpt #: 78 total cpu time spent up to now is 49.7 secs Computing kpt #: 79 total cpu time spent up to now is 50.2 secs Computing kpt #: 80 total cpu time spent up to now is 50.8 secs Computing kpt #: 81 total cpu time spent up to now is 51.3 secs Computing kpt #: 82 total cpu time spent up to now is 51.9 secs Computing kpt #: 83 total cpu time spent up to now is 52.4 secs Computing kpt #: 84 total cpu time spent up to now is 52.9 secs Computing kpt #: 85 total cpu time spent up to now is 53.5 secs Computing kpt #: 86 total cpu time spent up to now is 54.0 secs Computing kpt #: 87 total cpu time spent up to now is 54.5 secs Computing kpt #: 88 total cpu time spent up to now is 55.1 secs Computing kpt #: 89 total cpu time spent up to now is 55.6 secs Computing kpt #: 90 total cpu time spent up to now is 56.1 secs Computing kpt #: 91 total cpu time spent up to now is 56.6 secs Computing kpt #: 92 total cpu time spent up to now is 57.2 secs Computing kpt #: 93 total cpu time spent up to now is 57.7 secs Computing kpt #: 94 total cpu time spent up to now is 58.2 secs Computing kpt #: 95 total cpu time spent up to now is 58.8 secs Computing kpt #: 96 total cpu time spent up to now is 59.3 secs Computing kpt #: 97 total cpu time spent up to now is 59.8 secs Computing kpt #: 98 total cpu time spent up to now is 60.4 secs Computing kpt #: 99 total cpu time spent up to now is 60.9 secs Computing kpt #: 100 total cpu time spent up to now is 61.5 secs Computing kpt #: 101 total cpu time spent up to now is 62.0 secs Computing kpt #: 102 total cpu time spent up to now is 62.6 secs Computing kpt #: 103 total cpu time spent up to now is 63.1 secs Computing kpt #: 104 total cpu time spent up to now is 63.7 secs Computing kpt #: 105 total cpu time spent up to now is 64.2 secs Computing kpt #: 106 total cpu time spent up to now is 64.8 secs Computing kpt #: 107 total cpu time spent up to now is 65.3 secs Computing kpt #: 108 total cpu time spent up to now is 65.9 secs Computing kpt #: 109 total cpu time spent up to now is 66.4 secs Computing kpt #: 110 total cpu time spent up to now is 67.0 secs Computing kpt #: 111 total cpu time spent up to now is 67.5 secs Computing kpt #: 112 total cpu time spent up to now is 68.1 secs Computing kpt #: 113 total cpu time spent up to now is 68.6 secs Computing kpt #: 114 total cpu time spent up to now is 69.2 secs Computing kpt #: 115 total cpu time spent up to now is 69.7 secs Computing kpt #: 116 total cpu time spent up to now is 70.3 secs Computing kpt #: 117 total cpu time spent up to now is 71.0 secs Computing kpt #: 118 total cpu time spent up to now is 71.7 secs Computing kpt #: 119 total cpu time spent up to now is 72.4 secs Computing kpt #: 120 total cpu time spent up to now is 73.1 secs Computing kpt #: 121 total cpu time spent up to now is 73.8 secs Computing kpt #: 122 total cpu time spent up to now is 74.5 secs Computing kpt #: 123 total cpu time spent up to now is 75.2 secs Computing kpt #: 124 total cpu time spent up to now is 75.9 secs Computing kpt #: 125 total cpu time spent up to now is 76.6 secs Computing kpt #: 126 total cpu time spent up to now is 77.2 secs Computing kpt #: 127 total cpu time spent up to now is 77.9 secs Computing kpt #: 128 total cpu time spent up to now is 78.6 secs Computing kpt #: 129 total cpu time spent up to now is 79.2 secs Computing kpt #: 130 total cpu time spent up to now is 79.9 secs Computing kpt #: 131 total cpu time spent up to now is 80.5 secs Computing kpt #: 132 total cpu time spent up to now is 81.2 secs Computing kpt #: 133 total cpu time spent up to now is 81.9 secs Computing kpt #: 134 total cpu time spent up to now is 82.5 secs Computing kpt #: 135 total cpu time spent up to now is 83.2 secs Computing kpt #: 136 total cpu time spent up to now is 83.8 secs Computing kpt #: 137 total cpu time spent up to now is 84.5 secs Computing kpt #: 138 total cpu time spent up to now is 85.2 secs Computing kpt #: 139 total cpu time spent up to now is 86.2 secs Computing kpt #: 140 total cpu time spent up to now is 87.0 secs Computing kpt #: 141 total cpu time spent up to now is 87.6 secs Computing kpt #: 142 total cpu time spent up to now is 88.2 secs Computing kpt #: 143 total cpu time spent up to now is 88.8 secs Computing kpt #: 144 total cpu time spent up to now is 89.4 secs Computing kpt #: 145 total cpu time spent up to now is 90.0 secs Computing kpt #: 146 total cpu time spent up to now is 90.6 secs Computing kpt #: 147 total cpu time spent up to now is 91.1 secs Computing kpt #: 148 total cpu time spent up to now is 91.7 secs Computing kpt #: 149 total cpu time spent up to now is 92.3 secs Computing kpt #: 150 total cpu time spent up to now is 92.9 secs Computing kpt #: 151 total cpu time spent up to now is 93.5 secs Computing kpt #: 152 total cpu time spent up to now is 94.1 secs Computing kpt #: 153 total cpu time spent up to now is 94.7 secs Computing kpt #: 154 total cpu time spent up to now is 95.3 secs Computing kpt #: 155 total cpu time spent up to now is 96.0 secs Computing kpt #: 156 total cpu time spent up to now is 96.6 secs Computing kpt #: 157 total cpu time spent up to now is 97.3 secs Computing kpt #: 158 total cpu time spent up to now is 98.0 secs Computing kpt #: 159 total cpu time spent up to now is 98.6 secs Computing kpt #: 160 total cpu time spent up to now is 99.3 secs Computing kpt #: 161 total cpu time spent up to now is 100.1 secs Computing kpt #: 162 total cpu time spent up to now is 100.7 secs Computing kpt #: 163 total cpu time spent up to now is 101.5 secs Computing kpt #: 164 total cpu time spent up to now is 102.1 secs Computing kpt #: 165 total cpu time spent up to now is 102.8 secs Computing kpt #: 166 total cpu time spent up to now is 103.5 secs Computing kpt #: 167 total cpu time spent up to now is 104.2 secs Computing kpt #: 168 total cpu time spent up to now is 104.9 secs Computing kpt #: 169 total cpu time spent up to now is 105.6 secs Computing kpt #: 170 total cpu time spent up to now is 106.2 secs Computing kpt #: 171 total cpu time spent up to now is 106.8 secs Computing kpt #: 172 total cpu time spent up to now is 107.4 secs Computing kpt #: 173 total cpu time spent up to now is 108.1 secs Computing kpt #: 174 total cpu time spent up to now is 108.7 secs Computing kpt #: 175 total cpu time spent up to now is 109.4 secs Computing kpt #: 176 total cpu time spent up to now is 110.1 secs Computing kpt #: 177 total cpu time spent up to now is 110.7 secs Computing kpt #: 178 total cpu time spent up to now is 111.4 secs Computing kpt #: 179 total cpu time spent up to now is 112.0 secs Computing kpt #: 180 total cpu time spent up to now is 112.6 secs Computing kpt #: 181 total cpu time spent up to now is 113.1 secs Computing kpt #: 182 total cpu time spent up to now is 113.7 secs Computing kpt #: 183 total cpu time spent up to now is 114.3 secs Computing kpt #: 184 total cpu time spent up to now is 114.8 secs Computing kpt #: 185 total cpu time spent up to now is 115.5 secs Computing kpt #: 186 total cpu time spent up to now is 116.0 secs Computing kpt #: 187 total cpu time spent up to now is 116.6 secs Computing kpt #: 188 total cpu time spent up to now is 117.2 secs Computing kpt #: 189 total cpu time spent up to now is 117.8 secs Computing kpt #: 190 total cpu time spent up to now is 118.3 secs Computing kpt #: 191 total cpu time spent up to now is 118.9 secs Computing kpt #: 192 total cpu time spent up to now is 119.5 secs Computing kpt #: 193 total cpu time spent up to now is 120.0 secs Computing kpt #: 194 total cpu time spent up to now is 120.6 secs Computing kpt #: 195 total cpu time spent up to now is 121.2 secs Computing kpt #: 196 total cpu time spent up to now is 121.7 secs Computing kpt #: 197 total cpu time spent up to now is 122.3 secs Computing kpt #: 198 total cpu time spent up to now is 122.9 secs Computing kpt #: 199 total cpu time spent up to now is 123.5 secs Computing kpt #: 200 total cpu time spent up to now is 124.1 secs Computing kpt #: 201 total cpu time spent up to now is 124.7 secs Computing kpt #: 202 total cpu time spent up to now is 125.3 secs Computing kpt #: 203 total cpu time spent up to now is 125.9 secs Computing kpt #: 204 total cpu time spent up to now is 126.5 secs Computing kpt #: 205 total cpu time spent up to now is 127.1 secs Computing kpt #: 206 total cpu time spent up to now is 127.7 secs Computing kpt #: 207 total cpu time spent up to now is 128.2 secs Computing kpt #: 208 total cpu time spent up to now is 128.8 secs Computing kpt #: 209 total cpu time spent up to now is 129.4 secs Computing kpt #: 210 total cpu time spent up to now is 129.9 secs Computing kpt #: 211 total cpu time spent up to now is 130.5 secs Computing kpt #: 212 total cpu time spent up to now is 131.0 secs Computing kpt #: 213 total cpu time spent up to now is 131.6 secs Computing kpt #: 214 total cpu time spent up to now is 132.1 secs Computing kpt #: 215 total cpu time spent up to now is 132.7 secs Computing kpt #: 216 total cpu time spent up to now is 133.2 secs Computing kpt #: 217 total cpu time spent up to now is 133.7 secs Computing kpt #: 218 total cpu time spent up to now is 134.3 secs Computing kpt #: 219 total cpu time spent up to now is 134.8 secs Computing kpt #: 220 total cpu time spent up to now is 135.4 secs Computing kpt #: 221 total cpu time spent up to now is 135.9 secs Computing kpt #: 222 total cpu time spent up to now is 136.4 secs Computing kpt #: 223 total cpu time spent up to now is 136.9 secs Computing kpt #: 224 total cpu time spent up to now is 137.5 secs Computing kpt #: 225 total cpu time spent up to now is 138.0 secs Computing kpt #: 226 total cpu time spent up to now is 138.5 secs Computing kpt #: 227 total cpu time spent up to now is 139.0 secs Computing kpt #: 228 total cpu time spent up to now is 139.6 secs Computing kpt #: 229 total cpu time spent up to now is 140.1 secs Computing kpt #: 230 total cpu time spent up to now is 140.6 secs Computing kpt #: 231 total cpu time spent up to now is 141.2 secs Computing kpt #: 232 total cpu time spent up to now is 141.7 secs Computing kpt #: 233 total cpu time spent up to now is 142.3 secs Computing kpt #: 234 total cpu time spent up to now is 143.0 secs Computing kpt #: 235 total cpu time spent up to now is 143.6 secs Computing kpt #: 236 total cpu time spent up to now is 144.3 secs Computing kpt #: 237 total cpu time spent up to now is 145.0 secs Computing kpt #: 238 total cpu time spent up to now is 145.7 secs Computing kpt #: 239 total cpu time spent up to now is 146.4 secs Computing kpt #: 240 total cpu time spent up to now is 147.0 secs Computing kpt #: 241 total cpu time spent up to now is 147.7 secs Computing kpt #: 242 total cpu time spent up to now is 148.4 secs Computing kpt #: 243 total cpu time spent up to now is 149.2 secs Computing kpt #: 244 total cpu time spent up to now is 149.7 secs Computing kpt #: 245 total cpu time spent up to now is 150.3 secs Computing kpt #: 246 total cpu time spent up to now is 150.9 secs Computing kpt #: 247 total cpu time spent up to now is 151.5 secs Computing kpt #: 248 total cpu time spent up to now is 152.1 secs Computing kpt #: 249 total cpu time spent up to now is 152.7 secs Computing kpt #: 250 total cpu time spent up to now is 153.3 secs Computing kpt #: 251 total cpu time spent up to now is 153.9 secs Computing kpt #: 252 total cpu time spent up to now is 154.5 secs Computing kpt #: 253 total cpu time spent up to now is 155.1 secs Computing kpt #: 254 total cpu time spent up to now is 155.7 secs Computing kpt #: 255 total cpu time spent up to now is 156.3 secs ethr = 2.17E-08, avg # of iterations = 19.8 total cpu time spent up to now is 156.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3927 PWs) bands (ev): -7.1247 -7.1247 -4.0402 -4.0402 -2.3689 -2.3689 -2.3676 -2.3676 -2.2894 -2.2894 -1.0723 -1.0723 0.2055 0.2055 0.2076 0.2076 1.2941 1.2941 1.3005 1.3005 1.9127 1.9127 2.5747 2.5747 2.7595 2.7595 2.7720 2.7720 3.9891 3.9891 5.3874 5.3874 5.3966 5.3966 5.5785 5.5785 6.2365 6.2365 7.2232 7.2232 7.2414 7.2414 7.5919 7.5919 7.5927 7.5927 12.0401 12.0401 12.1183 12.1183 12.1188 12.1188 12.2457 12.2457 13.2169 13.2169 k = 0.0147-0.0055-0.0042 ( 3931 PWs) bands (ev): -7.1238 -7.1238 -4.0434 -4.0434 -2.3685 -2.3685 -2.3661 -2.3661 -2.2905 -2.2905 -1.0750 -1.0750 0.2073 0.2073 0.2106 0.2106 1.2921 1.2921 1.3020 1.3020 1.9125 1.9125 2.5483 2.5483 2.7699 2.7699 2.7963 2.7963 3.9923 3.9923 5.3790 5.3790 5.3932 5.3932 5.5751 5.5751 6.2442 6.2442 7.2209 7.2209 7.2392 7.2392 7.5889 7.5889 7.5925 7.5925 12.0295 12.0295 12.1144 12.1144 12.1223 12.1223 12.2600 12.2600 13.2189 13.2189 k = 0.0294-0.0110-0.0084 ( 3933 PWs) bands (ev): -7.1210 -7.1210 -4.0529 -4.0529 -2.3686 -2.3686 -2.3605 -2.3605 -2.2935 -2.2935 -1.0829 -1.0829 0.2113 0.2113 0.2210 0.2210 1.2813 1.2813 1.3119 1.3119 1.9121 1.9121 2.4932 2.4932 2.7871 2.7871 2.8590 2.8590 4.0020 4.0020 5.3477 5.3477 5.3901 5.3901 5.5657 5.5657 6.2660 6.2660 7.2129 7.2129 7.2336 7.2336 7.5789 7.5789 7.5932 7.5932 12.0008 12.0008 12.1085 12.1085 12.1335 12.1335 12.2936 12.2936 13.2248 13.2248 k = 0.0441-0.0165-0.0126 ( 3929 PWs) bands (ev): -7.1165 -7.1165 -4.0686 -4.0686 -2.3688 -2.3688 -2.3517 -2.3517 -2.2977 -2.2977 -1.0959 -1.0959 0.2174 0.2174 0.2385 0.2385 1.2626 1.2626 1.3291 1.3291 1.9116 1.9116 2.4313 2.4313 2.8137 2.8137 2.9349 2.9349 4.0180 4.0180 5.2976 5.2976 5.3850 5.3850 5.5519 5.5519 6.2985 6.2985 7.1973 7.1973 7.2263 7.2263 7.5623 7.5623 7.5943 7.5943 11.9616 11.9616 12.1047 12.1047 12.1522 12.1522 12.3345 12.3345 13.2342 13.2342 k = 0.0588-0.0220-0.0169 ( 3928 PWs) bands (ev): -7.1102 -7.1102 -4.0902 -4.0902 -2.3692 -2.3692 -2.3423 -2.3423 -2.3006 -2.3006 -1.1137 -1.1137 0.2258 0.2258 0.2622 0.2622 1.2376 1.2376 1.3526 1.3526 1.9116 1.9116 2.3695 2.3695 2.8494 2.8494 3.0167 3.0167 4.0401 4.0401 5.2335 5.2335 5.3743 5.3743 5.5373 5.5373 6.3376 6.3376 7.1738 7.1738 7.2174 7.2174 7.5392 7.5392 7.5958 7.5958 11.9179 11.9179 12.1022 12.1022 12.1782 12.1782 12.3769 12.3769 13.2468 13.2468 k = 0.0735-0.0275-0.0211 ( 3927 PWs) bands (ev): -7.1020 -7.1020 -4.1174 -4.1174 -2.3697 -2.3697 -2.3387 -2.3387 -2.2960 -2.2960 -1.1358 -1.1358 0.2364 0.2364 0.2916 0.2916 1.2074 1.2074 1.3815 1.3815 1.9128 1.9128 2.3103 2.3103 2.8932 2.8932 3.1020 3.1020 4.0681 4.0681 5.1594 5.1594 5.3539 5.3539 5.5264 5.5264 6.3798 6.3798 7.1429 7.1429 7.2063 7.2063 7.5099 7.5099 7.5978 7.5978 11.8726 11.8726 12.1004 12.1004 12.2115 12.2115 12.4182 12.4182 13.2625 13.2625 k = 0.0882-0.0330-0.0253 ( 3935 PWs) bands (ev): -7.0921 -7.0921 -4.1497 -4.1497 -2.3702 -2.3702 -2.3443 -2.3443 -2.2802 -2.2802 -1.1620 -1.1620 0.2491 0.2491 0.3256 0.3256 1.1732 1.1732 1.4148 1.4148 1.9160 1.9160 2.2548 2.2548 2.9442 2.9442 3.1895 3.1895 4.1016 4.1016 5.0781 5.0781 5.3212 5.3212 5.5224 5.5224 6.4220 6.4220 7.1051 7.1051 7.1923 7.1923 7.4747 7.4747 7.6001 7.6001 11.8267 11.8267 12.0987 12.0987 12.2519 12.2519 12.4568 12.4568 13.2805 13.2805 k = 0.1029-0.0385-0.0295 ( 3931 PWs) bands (ev): -7.0804 -7.0804 -4.1869 -4.1869 -2.3708 -2.3708 -2.3551 -2.3551 -2.2574 -2.2574 -1.1916 -1.1916 0.2636 0.2636 0.3633 0.3633 1.1361 1.1361 1.4512 1.4512 1.9226 1.9226 2.2040 2.2040 3.0011 3.0011 3.2786 3.2786 4.1401 4.1401 4.9922 4.9922 5.2769 5.2769 5.5257 5.5257 6.4619 6.4619 7.0607 7.0607 7.1751 7.1751 7.4339 7.4339 7.6027 7.6027 11.7807 11.7807 12.0970 12.0970 12.2989 12.2989 12.4918 12.4918 13.2974 13.2974 k = 0.1176-0.0439-0.0337 ( 3937 PWs) bands (ev): -7.0669 -7.0669 -4.2284 -4.2284 -2.3716 -2.3716 -2.3680 -2.3680 -2.2305 -2.2305 -1.2241 -1.2241 0.2797 0.2797 0.4034 0.4034 1.0973 1.0973 1.4891 1.4891 1.9340 1.9340 2.1588 2.1588 3.0629 3.0629 3.3684 3.3684 4.1832 4.1832 4.9038 4.9038 5.2230 5.2230 5.5348 5.5348 6.4974 6.4974 7.0102 7.0102 7.1544 7.1544 7.3882 7.3882 7.6054 7.6054 11.7341 11.7341 12.0950 12.0950 12.3521 12.3521 12.5227 12.5227 13.3078 13.3078 k = 0.1324-0.0494-0.0379 ( 3937 PWs) bands (ev): -7.0518 -7.0518 -4.2738 -4.2738 -2.3822 -2.3822 -2.3722 -2.3722 -2.2006 -2.2006 -1.2592 -1.2592 0.2970 0.2970 0.4445 0.4445 1.0579 1.0579 1.5268 1.5268 1.9518 1.9518 2.1201 2.1201 3.1287 3.1287 3.4583 3.4583 4.2299 4.2299 4.8152 4.8152 5.1618 5.1618 5.5485 5.5485 6.5266 6.5266 6.9545 6.9545 7.1300 7.1300 7.3381 7.3381 7.6082 7.6082 11.6866 11.6866 12.0927 12.0927 12.4105 12.4105 12.5493 12.5493 13.3107 13.3107 k = 0.1471-0.0549-0.0421 ( 3936 PWs) bands (ev): -7.0349 -7.0349 -4.3226 -4.3226 -2.3967 -2.3967 -2.3730 -2.3730 -2.1684 -2.1684 -1.2963 -1.2963 0.3151 0.3151 0.4852 0.4852 1.0189 1.0189 1.5626 1.5626 1.9766 1.9766 2.0899 2.0899 3.1975 3.1975 3.5469 3.5469 4.2790 4.2790 4.7293 4.7293 5.0952 5.0952 5.5657 5.5657 6.5470 6.5470 6.8945 6.8945 7.1019 7.1019 7.2848 7.2848 7.6109 7.6109 11.6374 11.6374 12.0898 12.0898 12.4725 12.4725 12.5717 12.5717 13.3053 13.3053 k = 0.1618-0.0604-0.0463 ( 3932 PWs) bands (ev): -7.0163 -7.0163 -4.3745 -4.3745 -2.4113 -2.4113 -2.3737 -2.3737 -2.1343 -2.1343 -1.3350 -1.3350 0.3333 0.3333 0.5238 0.5238 0.9814 0.9814 1.5954 1.5954 2.0048 2.0048 2.0740 2.0740 3.2685 3.2685 3.6325 3.6325 4.3275 4.3275 4.6509 4.6509 5.0247 5.0247 5.5858 5.5858 6.5555 6.5555 6.8321 6.8321 7.0703 7.0703 7.2295 7.2295 7.6134 7.6134 11.5856 11.5856 12.0862 12.0862 12.5358 12.5358 12.5903 12.5903 13.2918 13.2918 k = 0.1765-0.0659-0.0506 ( 3933 PWs) bands (ev): -6.9960 -6.9960 -4.4289 -4.4289 -2.4256 -2.4256 -2.3744 -2.3744 -2.0987 -2.0987 -1.3749 -1.3749 0.3510 0.3510 0.5589 0.5589 0.9466 0.9466 1.6248 1.6248 2.0196 2.0196 2.0907 2.0907 3.3409 3.3409 3.7118 3.7118 4.3678 4.3678 4.5908 4.5908 4.9516 4.9516 5.6083 5.6083 6.5477 6.5477 6.7701 6.7701 7.0351 7.0351 7.1741 7.1741 7.6157 7.6157 11.5304 11.5304 12.0817 12.0817 12.5958 12.5958 12.6055 12.6055 13.2733 13.2733 k = 0.1912-0.0714-0.0548 ( 3935 PWs) bands (ev): -6.9742 -6.9742 -4.4856 -4.4856 -2.4394 -2.4394 -2.3751 -2.3751 -2.0620 -2.0620 -1.4156 -1.4156 0.3670 0.3670 0.5890 0.5890 0.9158 0.9158 1.6506 1.6506 2.0216 2.0216 2.1401 2.1401 3.4136 3.4136 3.7793 3.7793 4.3838 4.3838 4.5710 4.5710 4.8771 4.8771 5.6330 5.6330 6.5182 6.5182 6.7120 6.7120 6.9965 6.9965 7.1211 7.1211 7.6176 7.6176 11.4711 11.4711 12.0762 12.0762 12.6169 12.6169 12.6464 12.6464 13.2572 13.2572 k = 0.2059-0.0769-0.0590 ( 3935 PWs) bands (ev): -6.9508 -6.9508 -4.5441 -4.5441 -2.4524 -2.4524 -2.3758 -2.3758 -2.0245 -2.0245 -1.4567 -1.4567 0.3801 0.3801 0.6130 0.6130 0.8906 0.8906 1.6733 1.6733 2.0289 2.0289 2.2046 2.2046 3.4857 3.4857 3.8255 3.8255 4.3762 4.3762 4.5999 4.5999 4.8027 4.8027 5.6594 5.6594 6.4652 6.4652 6.6576 6.6576 6.9550 6.9550 7.0729 7.0729 7.6191 7.6191 11.4071 11.4071 12.0696 12.0696 12.6259 12.6259 12.6760 12.6760 13.2551 13.2551 k = 0.2206-0.0824-0.0632 ( 3935 PWs) bands (ev): -6.9258 -6.9258 -4.6041 -4.6041 -2.4645 -2.4645 -2.3765 -2.3765 -1.9865 -1.9865 -1.4978 -1.4978 0.3889 0.3889 0.6302 0.6302 0.8724 0.8724 1.6927 1.6927 2.0476 2.0476 2.2784 2.2784 3.5560 3.5560 3.8392 3.8392 4.3790 4.3790 4.6544 4.6544 4.7298 4.7298 5.6873 5.6873 6.3929 6.3929 6.6013 6.6013 6.9106 6.9106 7.0314 7.0314 7.6202 7.6202 11.3382 11.3382 12.0621 12.0621 12.6324 12.6324 12.6751 12.6751 13.2789 13.2789 k = 0.2353-0.0879-0.0674 ( 3929 PWs) bands (ev): -6.8994 -6.8994 -4.6653 -4.6653 -2.4755 -2.4755 -2.3770 -2.3770 -1.9483 -1.9483 -1.5387 -1.5387 0.3924 0.3924 0.6405 0.6405 0.8624 0.8624 1.7088 1.7088 2.0798 2.0798 2.3591 2.3591 3.6227 3.6227 3.8163 3.8163 4.4114 4.4114 4.6603 4.6603 4.7194 4.7194 5.7164 5.7164 6.3077 6.3077 6.5373 6.5373 6.8639 6.8639 6.9968 6.9968 7.6209 7.6209 11.2644 11.2644 12.0536 12.0536 12.6361 12.6361 12.6421 12.6421 13.3326 13.3326 k = 0.2500-0.0934-0.0716 ( 3923 PWs) bands (ev): -6.8717 -6.8717 -4.7272 -4.7272 -2.4853 -2.4853 -2.3775 -2.3775 -1.9105 -1.9105 -1.5788 -1.5788 0.3897 0.3897 0.6442 0.6442 0.8615 0.8615 1.7221 1.7221 2.1256 2.1256 2.4454 2.4454 3.6834 3.6834 3.7650 3.7650 4.4704 4.4704 4.5968 4.5968 4.7894 4.7894 5.7463 5.7463 6.2138 6.2138 6.4635 6.4635 6.8151 6.8151 6.9679 6.9679 7.6211 7.6211 11.1859 11.1859 12.0442 12.0442 12.5821 12.5821 12.6393 12.6393 13.4115 13.4115 k = 0.2647-0.0989-0.0758 ( 3928 PWs) bands (ev): -6.8426 -6.8426 -4.7896 -4.7896 -2.4940 -2.4940 -2.3780 -2.3780 -1.8737 -1.8737 -1.6177 -1.6177 0.3811 0.3811 0.6418 0.6418 0.8694 0.8694 1.7332 1.7332 2.1843 2.1843 2.5363 2.5363 3.6951 3.6951 3.7367 3.7367 4.5425 4.5425 4.5466 4.5466 4.8622 4.8622 5.7767 5.7767 6.1140 6.1140 6.3803 6.3803 6.7649 6.7649 6.9423 6.9423 7.6208 7.6208 11.1033 11.1033 12.0341 12.0341 12.5060 12.5060 12.6404 12.6404 13.5081 13.5081 k = 0.2794-0.1044-0.0801 ( 3934 PWs) bands (ev): -6.8123 -6.8123 -4.8521 -4.8521 -2.5013 -2.5013 -2.3784 -2.3784 -1.8389 -1.8389 -1.6541 -1.6541 0.3673 0.3673 0.6344 0.6344 0.8852 0.8852 1.7433 1.7433 2.2542 2.2542 2.6309 2.6309 3.6181 3.6181 3.7750 3.7750 4.5021 4.5021 4.6320 4.6320 4.9367 4.9367 5.8071 5.8071 6.0095 6.0095 6.2895 6.2895 6.7136 6.7136 6.9178 6.9178 7.6201 7.6201 11.0175 11.0175 12.0235 12.0235 12.4202 12.4202 12.6404 12.6404 13.6168 13.6168 k = 0.2941-0.1099-0.0843 ( 3932 PWs) bands (ev): -6.7810 -6.7810 -4.9145 -4.9145 -2.5074 -2.5074 -2.3787 -2.3787 -1.8091 -1.8091 -1.6851 -1.6851 0.3496 0.3496 0.6229 0.6229 0.9076 0.9076 1.7533 1.7533 2.3337 2.3337 2.7286 2.7286 3.5366 3.5366 3.7965 3.7965 4.4798 4.4798 4.7226 4.7226 5.0120 5.0120 5.8367 5.8367 5.9015 5.9015 6.1928 6.1928 6.6621 6.6621 6.8927 6.8927 7.6189 7.6189 10.9294 10.9294 12.0123 12.0123 12.3292 12.3292 12.6399 12.6399 13.7337 13.7337 k = 0.3088-0.1154-0.0885 ( 3934 PWs) bands (ev): -6.7487 -6.7487 -4.9763 -4.9763 -2.5121 -2.5121 -2.3789 -2.3789 -1.7935 -1.7935 -1.7017 -1.7017 0.3295 0.3295 0.6083 0.6083 0.9351 0.9351 1.7637 1.7637 2.4210 2.4210 2.8286 2.8286 3.4540 3.4540 3.7979 3.7979 4.4787 4.4787 4.8155 4.8155 5.0874 5.0874 5.7907 5.7907 5.8648 5.8648 6.0916 6.0916 6.6110 6.6110 6.8658 6.8658 7.6173 7.6173 10.8400 10.8400 12.0008 12.0008 12.2365 12.2365 12.6392 12.6392 13.8563 13.8563 k = 0.3235-0.1208-0.0927 ( 3935 PWs) bands (ev): -6.7157 -6.7157 -5.0374 -5.0374 -2.5157 -2.5157 -2.3791 -2.3791 -1.8035 -1.8035 -1.6926 -1.6926 0.3080 0.3080 0.5916 0.5916 0.9661 0.9661 1.7753 1.7753 2.5146 2.5146 2.9299 2.9299 3.3727 3.3727 3.7801 3.7801 4.4980 4.4980 4.9085 4.9085 5.1621 5.1621 5.6781 5.6781 5.8903 5.8903 5.9876 5.9876 6.5615 6.5615 6.8362 6.8362 7.6153 7.6153 10.7505 10.7505 11.9890 11.9890 12.1443 12.1443 12.6388 12.6388 13.8097 13.8097 k = 0.3382-0.1263-0.0969 ( 3930 PWs) bands (ev): -6.6822 -6.6822 -5.0972 -5.0972 -2.5180 -2.5180 -2.3792 -2.3792 -1.8286 -1.8286 -1.6681 -1.6681 0.2861 0.2861 0.5735 0.5735 0.9996 0.9996 1.7881 1.7881 2.6133 2.6133 3.0298 3.0298 3.2961 3.2961 3.7473 3.7473 4.5340 4.5340 4.9998 4.9998 5.2348 5.2348 5.5652 5.5652 5.8821 5.8821 5.9120 5.9120 6.5149 6.5149 6.8034 6.8034 7.6130 7.6130 10.6621 10.6621 11.9771 11.9771 12.0543 12.0543 12.6389 12.6389 13.7269 13.7269 k = 0.3529-0.1318-0.1011 ( 3926 PWs) bands (ev): -6.6483 -6.6483 -5.1554 -5.1554 -2.5192 -2.5192 -2.3793 -2.3793 -1.8574 -1.8574 -1.6399 -1.6399 0.2646 0.2646 0.5548 0.5548 1.0344 1.0344 1.8024 1.8024 2.7157 2.7157 3.1127 3.1127 3.2406 3.2406 3.7046 3.7046 4.5816 4.5816 5.0871 5.0871 5.3000 5.3000 5.4574 5.4574 5.7775 5.7775 5.9281 5.9281 6.4726 6.4726 6.7671 6.7671 7.6104 7.6104 10.5759 10.5759 11.9652 11.9652 11.9681 11.9681 12.6400 12.6400 13.6461 13.6461 k = 0.3676-0.1373-0.1053 ( 3927 PWs) bands (ev): -6.6146 -6.6146 -5.2115 -5.2115 -2.5195 -2.5195 -2.3793 -2.3793 -1.8862 -1.8862 -1.6117 -1.6117 0.2441 0.2441 0.5362 0.5362 1.0695 1.0695 1.8182 1.8182 2.8208 2.8208 3.1042 3.1042 3.2806 3.2806 3.6567 3.6567 4.6363 4.6363 5.1666 5.1666 5.2989 5.2989 5.4131 5.4131 5.6781 5.6781 5.9369 5.9369 6.4367 6.4367 6.7271 6.7271 7.6076 7.6076 10.4931 10.4931 11.8867 11.8867 11.9535 11.9535 12.6421 12.6421 13.5696 13.5696 k = 0.3824-0.1428-0.1095 ( 3921 PWs) bands (ev): -6.5814 -6.5814 -5.2650 -5.2650 -2.5189 -2.5189 -2.3792 -2.3792 -1.9137 -1.9137 -1.5849 -1.5849 0.2249 0.2249 0.5181 0.5181 1.1041 1.1041 1.8353 1.8353 2.9272 2.9272 3.0433 3.0433 3.3778 3.3778 3.6072 3.6072 4.6948 4.6948 5.1973 5.1973 5.2307 5.2307 5.4608 5.4608 5.5972 5.5972 5.9368 5.9368 6.4088 6.4088 6.6835 6.6835 7.6046 7.6046 10.4150 10.4150 11.8111 11.8111 11.9422 11.9422 12.6454 12.6454 13.4983 13.4983 k = 0.3971-0.1483-0.1138 ( 3931 PWs) bands (ev): -6.5491 -6.5491 -5.3155 -5.3155 -2.5176 -2.5176 -2.3792 -2.3792 -1.9391 -1.9391 -1.5602 -1.5602 0.2073 0.2073 0.5011 0.5011 1.1373 1.1373 1.8533 1.8533 2.9770 2.9770 3.0359 3.0359 3.4828 3.4828 3.5585 3.5585 4.7544 4.7544 5.0850 5.0850 5.2556 5.2556 5.4859 5.4859 5.5840 5.5840 5.9269 5.9269 6.3897 6.3897 6.6362 6.6362 7.6016 7.6016 10.3426 10.3426 11.7423 11.7423 11.9315 11.9315 12.6498 12.6498 13.4330 13.4330 k = 0.4118-0.1538-0.1180 ( 3933 PWs) bands (ev): -6.5184 -6.5184 -5.3620 -5.3620 -2.5158 -2.5158 -2.3791 -2.3791 -1.9621 -1.9621 -1.5381 -1.5381 0.1917 0.1917 0.4855 0.4855 1.1683 1.1683 1.8719 1.8719 2.9169 2.9169 3.1407 3.1407 3.5127 3.5127 3.5889 3.5889 4.8132 4.8132 4.9722 4.9722 5.2188 5.2188 5.4986 5.4986 5.6412 5.6412 5.9082 5.9082 6.3791 6.3791 6.5857 6.5857 7.5987 7.5987 10.2771 10.2771 11.6811 11.6811 11.9216 11.9216 12.6553 12.6553 13.3742 13.3742 k = 0.4265-0.1593-0.1222 ( 3937 PWs) bands (ev): -6.4900 -6.4900 -5.4039 -5.4039 -2.5137 -2.5137 -2.3790 -2.3790 -1.9823 -1.9823 -1.5188 -1.5188 0.1783 0.1783 0.4717 0.4717 1.1963 1.1963 1.8903 1.8903 2.8619 2.8619 3.2430 3.2430 3.4714 3.4714 3.6935 3.6935 4.8596 4.8596 4.8715 4.8715 5.1421 5.1421 5.5321 5.5321 5.7126 5.7126 5.8830 5.8830 6.3753 6.3753 6.5325 6.5325 7.5959 7.5959 10.2196 10.2196 11.6280 11.6280 11.9127 11.9127 12.6614 12.6614 13.3225 13.3225 k = 0.4412-0.1648-0.1264 ( 3943 PWs) bands (ev): -6.4649 -6.4649 -5.4402 -5.4402 -2.5115 -2.5115 -2.3790 -2.3790 -1.9993 -1.9993 -1.5026 -1.5026 0.1671 0.1671 0.4601 0.4601 1.2205 1.2205 1.9077 1.9077 2.8139 2.8139 3.3393 3.3393 3.4359 3.4359 3.7944 3.7944 4.7569 4.7569 4.9205 4.9205 5.0550 5.0550 5.5690 5.5690 5.7858 5.7858 5.8546 5.8546 6.3758 6.3758 6.4775 6.4775 7.5934 7.5934 10.1710 10.1710 11.5838 11.5838 11.9051 11.9051 12.6679 12.6679 13.2787 13.2787 k = 0.4559-0.1703-0.1306 ( 3945 PWs) bands (ev): -6.4438 -6.4438 -5.4700 -5.4700 -2.5095 -2.5095 -2.3789 -2.3789 -2.0130 -2.0130 -1.4897 -1.4897 0.1582 0.1582 0.4507 0.4507 1.2401 1.2401 1.9230 1.9230 2.7745 2.7745 3.4068 3.4068 3.4257 3.4257 3.8883 3.8883 4.6608 4.6608 4.9637 4.9637 4.9723 4.9723 5.6008 5.6008 5.8264 5.8264 5.8568 5.8568 6.3786 6.3786 6.4227 6.4227 7.5913 7.5913 10.1322 10.1322 11.5488 11.5488 11.8989 11.8989 12.6740 12.6740 13.2433 13.2433 k = 0.4706-0.1758-0.1348 ( 3945 PWs) bands (ev): -6.4279 -6.4279 -5.4922 -5.4922 -2.5079 -2.5079 -2.3789 -2.3789 -2.0229 -2.0229 -1.4805 -1.4805 0.1519 0.1519 0.4439 0.4439 1.2547 1.2547 1.9352 1.9352 2.7450 2.7450 3.3858 3.3858 3.4959 3.4959 3.9697 3.9697 4.5788 4.5788 4.9010 4.9010 4.9989 4.9989 5.6245 5.6245 5.8029 5.8029 5.9197 5.9197 6.3714 6.3714 6.3819 6.3819 7.5897 7.5897 10.1039 10.1039 11.5236 11.5236 11.8944 11.8944 12.6791 12.6791 13.2173 13.2173 k = 0.4853-0.1813-0.1390 ( 3942 PWs) bands (ev): -6.4179 -6.4179 -5.5059 -5.5059 -2.5069 -2.5069 -2.3788 -2.3788 -2.0289 -2.0289 -1.4748 -1.4748 0.1480 0.1480 0.4398 0.4398 1.2636 1.2636 1.9430 1.9430 2.7267 2.7267 3.3728 3.3728 3.5429 3.5429 4.0288 4.0288 4.5202 4.5202 4.8527 4.8527 5.0208 5.0208 5.6391 5.6391 5.7870 5.7870 5.9670 5.9670 6.3317 6.3317 6.3842 6.3842 7.5887 7.5887 10.0867 10.0867 11.5083 11.5083 11.8917 11.8917 12.6825 12.6825 13.2013 13.2013 k = 0.5000-0.1868-0.1432 ( 3938 PWs) bands (ev): -6.4145 -6.4145 -5.5106 -5.5106 -2.5065 -2.5065 -2.3788 -2.3788 -2.0310 -2.0310 -1.4729 -1.4729 0.1468 0.1468 0.4384 0.4384 1.2667 1.2667 1.9457 1.9457 2.7205 2.7205 3.3684 3.3684 3.5596 3.5596 4.0514 4.0514 4.4980 4.4980 4.8354 4.8354 5.0284 5.0284 5.6440 5.6440 5.7814 5.7814 5.9854 5.9854 6.3157 6.3157 6.3850 6.3850 7.5884 7.5884 10.0810 10.0810 11.5032 11.5032 11.8907 11.8907 12.6837 12.6837 13.1960 13.1960 k = 0.5000-0.1868-0.1432 ( 3938 PWs) bands (ev): -6.4145 -6.4145 -5.5106 -5.5106 -2.5065 -2.5065 -2.3788 -2.3788 -2.0310 -2.0310 -1.4729 -1.4729 0.1468 0.1468 0.4384 0.4384 1.2667 1.2667 1.9457 1.9457 2.7205 2.7205 3.3684 3.3684 3.5596 3.5596 4.0514 4.0514 4.4980 4.4980 4.8354 4.8354 5.0284 5.0284 5.6440 5.6440 5.7814 5.7814 5.9854 5.9854 6.3157 6.3157 6.3850 6.3850 7.5884 7.5884 10.0810 10.0810 11.5032 11.5032 11.8907 11.8907 12.6837 12.6837 13.1960 13.1960 k = 0.5000-0.1766-0.1565 ( 3944 PWs) bands (ev): -6.4139 -6.4139 -5.5097 -5.5097 -2.5526 -2.5526 -2.3322 -2.3322 -2.0343 -2.0343 -1.4752 -1.4752 0.1509 0.1509 0.4400 0.4400 1.2678 1.2678 1.9413 1.9413 2.7249 2.7249 3.3727 3.3727 3.5593 3.5593 4.0502 4.0502 4.4979 4.4979 4.8347 4.8347 5.0275 5.0275 5.6394 5.6394 5.7752 5.7752 5.9921 5.9921 6.2860 6.2860 6.4135 6.4135 7.5865 7.5865 10.0838 10.0838 11.5014 11.5014 11.8921 11.8921 12.6867 12.6867 13.2055 13.2055 k = 0.5000-0.1665-0.1697 ( 3950 PWs) bands (ev): -6.4123 -6.4123 -5.5069 -5.5069 -2.6318 -2.6318 -2.2511 -2.2511 -2.0441 -2.0441 -1.4818 -1.4818 0.1632 0.1632 0.4448 0.4448 1.2716 1.2716 1.9284 1.9284 2.7379 2.7379 3.3848 3.3848 3.5586 3.5586 4.0468 4.0468 4.4976 4.4976 4.8325 4.8325 5.0248 5.0248 5.6244 5.6244 5.7611 5.7611 6.0093 6.0093 6.2358 6.2358 6.4599 6.4599 7.5807 7.5807 10.0923 10.0923 11.4961 11.4961 11.8961 11.8961 12.6957 12.6957 13.2338 13.2338 k = 0.5000-0.1564-0.1829 ( 3950 PWs) bands (ev): -6.4097 -6.4097 -5.5024 -5.5024 -2.7157 -2.7157 -2.1642 -2.1642 -2.0603 -2.0603 -1.4925 -1.4925 0.1829 0.1829 0.4529 0.4529 1.2783 1.2783 1.9077 1.9077 2.7593 2.7593 3.4028 3.4028 3.5580 3.5580 4.0419 4.0419 4.4968 4.4968 4.8289 4.8289 5.0205 5.0205 5.5962 5.5962 5.7475 5.7475 6.0315 6.0315 6.1824 6.1824 6.5070 6.5070 7.5711 7.5711 10.1063 10.1063 11.4881 11.4881 11.9022 11.9022 12.7108 12.7108 13.2797 13.2797 k = 0.5000-0.1462-0.1961 ( 3954 PWs) bands (ev): -6.4060 -6.4060 -5.4960 -5.4960 -2.7999 -2.7999 -2.0826 -2.0826 -2.0759 -2.0759 -1.5066 -1.5066 0.2090 0.2090 0.4643 0.4643 1.2886 1.2886 1.8805 1.8805 2.7887 2.7887 3.4227 3.4227 3.5588 3.5588 4.0367 4.0367 4.4951 4.4951 4.8237 4.8237 5.0149 5.0149 5.5551 5.5551 5.7389 5.7389 6.0548 6.0548 6.1287 6.1287 6.5524 6.5524 7.5577 7.5577 10.1260 10.1260 11.4781 11.4781 11.9099 11.9099 12.7321 12.7321 13.3417 13.3417 k = 0.5000-0.1361-0.2093 ( 3956 PWs) bands (ev): -6.4013 -6.4013 -5.4879 -5.4879 -2.8833 -2.8833 -2.1108 -2.1108 -1.9877 -1.9877 -1.5236 -1.5236 0.2401 0.2401 0.4791 0.4791 1.3032 1.3032 1.8479 1.8479 2.8257 2.8257 3.4385 3.4385 3.5636 3.5636 4.0333 4.0333 4.4922 4.4922 4.8169 4.8169 5.0081 5.0081 5.5042 5.5042 5.7350 5.7350 6.0742 6.0742 6.0789 6.0789 6.5952 6.5952 7.5407 7.5407 10.1511 10.1511 11.4672 11.4672 11.9183 11.9183 12.7597 12.7597 13.4178 13.4178 k = 0.5000-0.1260-0.2225 ( 3948 PWs) bands (ev): -6.3956 -6.3956 -5.4779 -5.4779 -2.9652 -2.9652 -2.1444 -2.1444 -1.9002 -1.9002 -1.5430 -1.5430 0.2749 0.2749 0.4975 0.4975 1.3230 1.3230 1.8114 1.8114 2.8697 2.8697 3.4434 3.4434 3.5749 3.5749 4.0344 4.0344 4.4870 4.4870 4.8086 4.8086 5.0007 5.0007 5.4471 5.4471 5.7342 5.7342 6.0239 6.0239 6.0987 6.0987 6.6347 6.6347 7.5201 7.5201 10.1816 10.1816 11.4564 11.4564 11.9269 11.9269 12.7931 12.7931 13.5056 13.5056 k = 0.5000-0.1159-0.2357 ( 3944 PWs) bands (ev): -6.3889 -6.3889 -5.4662 -5.4662 -3.0454 -3.0454 -2.1827 -2.1827 -1.8143 -1.8143 -1.5643 -1.5643 0.3117 0.3117 0.5196 0.5196 1.3490 1.3490 1.7723 1.7723 2.9200 2.9200 3.4343 3.4343 3.5911 3.5911 4.0434 4.0434 4.4784 4.4784 4.7990 4.7990 4.9929 4.9929 5.3871 5.3871 5.7352 5.7352 5.9748 5.9748 6.1181 6.1181 6.6707 6.6707 7.4960 7.4960 10.2173 10.2173 11.4463 11.4463 11.9349 11.9349 12.8316 12.8316 13.6022 13.6022 k = 0.5000-0.1057-0.2489 ( 3948 PWs) bands (ev): -6.3814 -6.3814 -5.4528 -5.4528 -3.1236 -3.1236 -2.2253 -2.2253 -1.7304 -1.7304 -1.5872 -1.5872 0.3493 0.3493 0.5456 0.5456 1.3820 1.3820 1.7317 1.7317 2.9761 2.9761 3.4119 3.4119 3.6065 3.6065 4.0638 4.0638 4.4646 4.4646 4.7885 4.7885 4.9851 4.9851 5.3267 5.3267 5.7373 5.7373 5.9285 5.9285 6.1359 6.1359 6.7027 6.7027 7.4685 7.4685 10.2582 10.2582 11.4376 11.4376 11.9420 11.9420 12.8739 12.8739 13.7046 13.7046 k = 0.5000-0.0956-0.2621 ( 3950 PWs) bands (ev): -6.3732 -6.3732 -5.4378 -5.4378 -3.1995 -3.1995 -2.2713 -2.2713 -1.6492 -1.6492 -1.6112 -1.6112 0.3866 0.3866 0.5757 0.5757 1.4225 1.4225 1.6909 1.6909 3.0372 3.0372 3.3775 3.3775 3.6171 3.6171 4.0974 4.0974 4.4432 4.4432 4.7782 4.7782 4.9779 4.9779 5.2682 5.2682 5.7400 5.7400 5.8860 5.8860 6.1525 6.1525 6.7304 6.7304 7.4378 7.4378 10.3040 10.3040 11.4306 11.4306 11.9482 11.9482 12.9181 12.9181 13.8082 13.8082 k = 0.5000-0.0855-0.2753 ( 3938 PWs) bands (ev): -6.3641 -6.3641 -5.4210 -5.4210 -3.2729 -3.2729 -2.3203 -2.3203 -1.6365 -1.6365 -1.5712 -1.5712 0.4227 0.4227 0.6101 0.6101 1.4710 1.4710 1.6507 1.6507 3.1028 3.1028 3.3318 3.3318 3.6216 3.6216 4.1438 4.1438 4.4119 4.4119 4.7692 4.7692 4.9715 4.9715 5.2137 5.2137 5.7427 5.7427 5.8476 5.8476 6.1683 6.1683 6.7536 6.7536 7.4039 7.4039 10.3545 10.3545 11.4254 11.4254 11.9534 11.9534 12.9615 12.9615 13.9050 13.9050 k = 0.5000-0.0753-0.2885 ( 3938 PWs) bands (ev): -6.3544 -6.3544 -5.4027 -5.4027 -3.3437 -3.3437 -2.3714 -2.3714 -1.6627 -1.6627 -1.4971 -1.4971 0.4572 0.4572 0.6491 0.6491 1.5273 1.5273 1.6120 1.6120 3.1720 3.1720 3.2754 3.2754 3.6206 3.6206 4.2011 4.2011 4.3686 4.3686 4.7631 4.7631 4.9664 4.9664 5.1645 5.1645 5.7453 5.7453 5.8138 5.8138 6.1838 6.1838 6.7720 6.7720 7.3670 7.3670 10.4095 10.4095 11.4218 11.4218 11.9581 11.9581 13.0011 13.0011 13.8895 13.8895 k = 0.5000-0.0652-0.3017 ( 3938 PWs) bands (ev): -6.3442 -6.3442 -5.3828 -5.3828 -3.4116 -3.4116 -2.4241 -2.4241 -1.6899 -1.6899 -1.4276 -1.4276 0.4899 0.4899 0.6928 0.6928 1.5748 1.5748 1.5919 1.5919 3.2083 3.2083 3.2449 3.2449 3.6156 3.6156 4.2666 4.2666 4.3125 4.3125 4.7608 4.7608 4.9630 4.9630 5.1213 5.1213 5.7475 5.7475 5.7851 5.7851 6.1997 6.1997 6.7853 6.7853 7.3273 7.3273 10.4686 10.4686 11.4195 11.4195 11.9626 11.9626 13.0334 13.0334 13.7985 13.7985 k = 0.5000-0.0551-0.3149 ( 3940 PWs) bands (ev): -6.3335 -6.3335 -5.3614 -5.3614 -3.4765 -3.4765 -2.4779 -2.4779 -1.7179 -1.7179 -1.3633 -1.3633 0.5209 0.5209 0.7414 0.7414 1.5416 1.5416 1.6622 1.6622 3.1329 3.1329 3.3192 3.3192 3.6077 3.6077 4.2441 4.2441 4.3378 4.3378 4.7626 4.7626 4.9621 4.9621 5.0840 5.0840 5.7492 5.7492 5.7616 5.7616 6.2162 6.2162 6.7935 6.7935 7.2847 7.2847 10.5316 10.5316 11.4182 11.4182 11.9674 11.9674 13.0553 13.0553 13.7124 13.7124 k = 0.5000-0.0450-0.3281 ( 3936 PWs) bands (ev): -6.3224 -6.3224 -5.3387 -5.3387 -3.5382 -3.5382 -2.5320 -2.5320 -1.7469 -1.7469 -1.3047 -1.3047 0.5507 0.5507 0.7949 0.7949 1.5115 1.5115 1.7389 1.7389 3.0491 3.0491 3.3950 3.3950 3.5976 3.5976 4.1656 4.1656 4.4122 4.4122 4.7686 4.7686 4.9642 4.9642 5.0520 5.0520 5.7434 5.7434 5.7502 5.7502 6.2339 6.2339 6.7963 6.7963 7.2396 7.2396 10.5979 10.5979 11.4172 11.4172 11.9732 11.9732 13.0646 13.0646 13.6335 13.6335 k = 0.5000-0.0348-0.3413 ( 3930 PWs) bands (ev): -6.3112 -6.3112 -5.3146 -5.3146 -3.5966 -3.5966 -2.5862 -2.5862 -1.7766 -1.7766 -1.2523 -1.2523 0.5796 0.5796 0.8533 0.8533 1.4854 1.4854 1.8203 1.8203 2.9583 2.9583 3.4708 3.4708 3.5857 3.5857 4.0801 4.0801 4.4880 4.4880 4.7782 4.7782 4.9703 4.9703 5.0243 5.0243 5.7305 5.7305 5.7506 5.7506 6.2529 6.2529 6.7938 6.7938 7.1922 7.1922 10.6671 10.6671 11.4160 11.4160 11.9805 11.9805 13.0605 13.0605 13.5625 13.5625 k = 0.5000-0.0247-0.3545 ( 3928 PWs) bands (ev): -6.2998 -6.2998 -5.2892 -5.2892 -3.6513 -3.6513 -2.6399 -2.6399 -1.8070 -1.8070 -1.2065 -1.2065 0.6082 0.6082 0.9165 0.9165 1.4638 1.4638 1.9049 1.9049 2.8616 2.8616 3.5435 3.5435 3.5725 3.5725 3.9922 3.9922 4.5628 4.5628 4.7911 4.7911 4.9809 4.9809 5.0009 5.0009 5.7229 5.7229 5.7503 5.7503 6.2735 6.2735 6.7859 6.7859 7.1428 7.1428 10.7385 10.7385 11.4139 11.4139 11.9898 11.9898 13.0437 13.0437 13.5001 13.5001 k = 0.5000-0.0146-0.3677 ( 3938 PWs) bands (ev): -6.2885 -6.2885 -5.2628 -5.2628 -3.7024 -3.7024 -2.6927 -2.6927 -1.8382 -1.8382 -1.1676 -1.1676 0.6369 0.6369 0.9839 0.9839 1.4473 1.4473 1.9910 1.9910 2.7602 2.7602 3.5572 3.5572 3.6067 3.6067 3.9111 3.9111 4.6342 4.6342 4.8071 4.8071 4.9758 4.9758 5.0027 5.0027 5.7202 5.7202 5.7495 5.7495 6.2957 6.2957 6.7726 6.7726 7.0918 7.0918 10.8113 10.8113 11.4105 11.4105 12.0016 12.0016 13.0162 13.0162 13.4467 13.4467 k = 0.5000-0.0044-0.3810 ( 3940 PWs) bands (ev): -6.2774 -6.2774 -5.2353 -5.2353 -3.7495 -3.7495 -2.7443 -2.7443 -1.8699 -1.8699 -1.1357 -1.1357 0.6662 0.6662 1.0548 1.0548 1.4363 1.4363 2.0764 2.0764 2.6551 2.6551 3.5414 3.5414 3.6364 3.6364 3.8619 3.8619 4.6997 4.6997 4.8259 4.8259 4.9563 4.9563 5.0302 5.0302 5.7224 5.7224 5.7483 5.7483 6.3193 6.3193 6.7541 6.7541 7.0397 7.0397 10.8848 10.8848 11.4051 11.4051 12.0163 12.0163 12.9806 12.9806 13.4027 13.4027 k = 0.5000 0.0057-0.3942 ( 3936 PWs) bands (ev): -6.2666 -6.2666 -5.2069 -5.2069 -3.7925 -3.7925 -2.7943 -2.7943 -1.9020 -1.9020 -1.1109 -1.1109 0.6963 0.6963 1.1279 1.1279 1.4316 1.4316 2.1584 2.1584 2.5476 2.5476 3.5245 3.5245 3.6034 3.6034 3.8770 3.8770 4.7568 4.7568 4.8475 4.8475 4.9377 4.9377 5.0695 5.0695 5.7290 5.7290 5.7468 5.7468 6.3439 6.3439 6.7306 6.7306 6.9872 6.9872 10.9581 10.9581 11.3976 11.3976 12.0341 12.0341 12.9398 12.9398 13.3679 13.3679 k = 0.5000 0.0158-0.4074 ( 3942 PWs) bands (ev): -6.2564 -6.2564 -5.1777 -5.1777 -3.8311 -3.8311 -2.8424 -2.8424 -1.9346 -1.9346 -1.0930 -1.0930 0.7277 0.7277 1.2007 1.2007 1.4345 1.4345 2.2328 2.2328 2.4391 2.4391 3.5069 3.5069 3.5354 3.5354 3.9324 3.9324 4.8046 4.8046 4.8717 4.8717 4.9201 4.9201 5.1206 5.1206 5.7398 5.7398 5.7450 5.7450 6.3687 6.3687 6.7022 6.7022 6.9356 6.9356 11.0299 11.0299 11.3877 11.3877 12.0550 12.0550 12.8967 12.8967 13.3421 13.3421 k = 0.5000 0.0259-0.4206 ( 3942 PWs) bands (ev): -6.2467 -6.2467 -5.1480 -5.1480 -3.8653 -3.8653 -2.8882 -2.8882 -1.9675 -1.9675 -1.0819 -1.0819 0.7605 0.7605 1.2689 1.2689 1.4474 1.4474 2.2944 2.2944 2.3318 2.3318 3.4651 3.4651 3.4897 3.4897 3.9990 3.9990 4.8444 4.8444 4.8973 4.8973 4.9051 4.9051 5.1817 5.1817 5.7430 5.7430 5.7546 5.7546 6.3925 6.3925 6.6694 6.6694 6.8864 6.8864 11.0991 11.0991 11.3755 11.3755 12.0787 12.0787 12.8541 12.8541 13.3247 13.3247 k = 0.5000 0.0361-0.4338 ( 3940 PWs) bands (ev): -6.2379 -6.2379 -5.1179 -5.1179 -3.8949 -3.8949 -2.9315 -2.9315 -2.0005 -2.0005 -1.0773 -1.0773 0.7948 0.7948 1.3264 1.3264 1.4732 1.4732 2.2283 2.2283 2.3365 2.3365 3.4100 3.4100 3.4720 3.4720 4.0670 4.0670 4.8786 4.8786 4.8874 4.8874 4.9297 4.9297 5.2496 5.2496 5.7407 5.7407 5.7729 5.7729 6.4132 6.4132 6.6324 6.6324 6.8423 6.8423 11.1646 11.1646 11.3611 11.3611 12.1041 12.1041 12.8151 12.8151 13.3147 13.3147 k = 0.5000 0.0462-0.4470 ( 3940 PWs) bands (ev): -6.2300 -6.2300 -5.0876 -5.0876 -3.9196 -3.9196 -2.9720 -2.9720 -2.0336 -2.0336 -1.0786 -1.0786 0.8308 0.8308 1.3691 1.3691 1.5096 1.5096 2.1353 2.1353 2.3512 2.3512 3.3793 3.3793 3.4553 3.4553 4.1327 4.1327 4.8732 4.8732 4.9099 4.9099 4.9630 4.9630 5.3211 5.3211 5.7379 5.7379 5.7945 5.7945 6.4278 6.4278 6.5920 6.5920 6.8068 6.8068 11.2248 11.2248 11.3450 11.3450 12.1298 12.1298 12.7832 12.7832 13.3092 13.3092 k = 0.5000 0.0563-0.4602 ( 3940 PWs) bands (ev): -6.2232 -6.2232 -5.0572 -5.0572 -3.9395 -3.9395 -3.0093 -3.0093 -2.0667 -2.0667 -1.0857 -1.0857 0.8685 0.8685 1.4015 1.4015 1.5406 1.5406 2.0635 2.0635 2.3342 2.3342 3.3787 3.3787 3.4400 3.4400 4.1941 4.1941 4.8606 4.8606 4.9399 4.9399 4.9998 4.9998 5.3937 5.3937 5.7342 5.7342 5.8192 5.8192 6.4325 6.4325 6.5487 6.5487 6.7847 6.7847 11.2786 11.2786 11.3277 11.3277 12.1533 12.1533 12.7620 12.7620 13.2735 13.2735 k = 0.5000 0.0665-0.4734 ( 3942 PWs) bands (ev): -6.2175 -6.2175 -5.0271 -5.0271 -3.9543 -3.9543 -3.0432 -3.0432 -2.0996 -2.0996 -1.0980 -1.0980 0.9079 0.9079 1.4298 1.4298 1.5420 1.5420 2.0300 2.0300 2.2863 2.2863 3.4076 3.4076 3.4271 3.4271 4.2496 4.2496 4.8501 4.8501 4.9698 4.9698 5.0401 5.0401 5.4652 5.4652 5.7291 5.7291 5.8468 5.8468 6.4248 6.4248 6.5035 6.5035 6.7793 6.7793 11.3096 11.3096 11.3248 11.3248 12.1721 12.1721 12.7553 12.7553 13.1913 13.1913 k = 0.5000 0.0766-0.4866 ( 3944 PWs) bands (ev): -6.2131 -6.2131 -4.9975 -4.9975 -3.9640 -3.9640 -3.0734 -3.0734 -2.1322 -2.1322 -1.1151 -1.1151 0.9488 0.9488 1.4563 1.4563 1.5021 1.5021 2.0434 2.0434 2.2132 2.2132 3.4168 3.4168 3.4610 3.4610 4.2979 4.2979 4.8423 4.8423 5.0002 5.0002 5.0839 5.0839 5.5333 5.5333 5.7217 5.7217 5.8772 5.8772 6.4061 6.4061 6.4575 6.4575 6.7907 6.7907 11.2915 11.2915 11.3621 11.3621 12.1841 12.1841 12.7657 12.7657 13.1073 13.1073 k = 0.5000 0.0867-0.4998 ( 3946 PWs) bands (ev): -6.2100 -6.2100 -4.9687 -4.9687 -3.9685 -3.9685 -3.0996 -3.0996 -2.1644 -2.1644 -1.1366 -1.1366 0.9910 0.9910 1.4194 1.4194 1.4934 1.4934 2.0916 2.0916 2.1222 2.1222 3.4113 3.4113 3.5309 3.5309 4.3382 4.3382 4.8378 4.8378 5.0312 5.0312 5.1310 5.1310 5.5960 5.5960 5.7109 5.7109 5.9106 5.9106 6.3812 6.3812 6.4124 6.4124 6.8154 6.8154 11.2737 11.2737 11.3894 11.3894 12.1893 12.1893 12.7934 12.7934 13.0249 13.0249 k = 0.5000 0.0968-0.5130 ( 3946 PWs) bands (ev): -6.2082 -6.2082 -4.9409 -4.9409 -3.9677 -3.9677 -3.1215 -3.1215 -2.1961 -2.1961 -1.1621 -1.1621 1.0342 1.0342 1.3255 1.3255 1.5252 1.5252 2.0192 2.0192 2.1575 2.1575 3.4114 3.4114 3.6112 3.6112 4.3699 4.3699 4.8372 4.8372 5.0631 5.0631 5.1810 5.1810 5.6502 5.6502 5.6956 5.6956 5.9471 5.9471 6.3557 6.3557 6.3704 6.3704 6.8496 6.8496 11.2569 11.2569 11.4060 11.4060 12.1897 12.1897 12.8360 12.8360 12.9446 12.9446 k = 0.5000 0.1070-0.5262 ( 3938 PWs) bands (ev): -6.2077 -6.2077 -4.9143 -4.9143 -3.9618 -3.9618 -3.1389 -3.1389 -2.2273 -2.2273 -1.1914 -1.1914 1.0775 1.0775 1.2217 1.2217 1.5609 1.5609 1.9098 1.9098 2.2288 2.2288 3.4186 3.4186 3.6970 3.6970 4.3930 4.3930 4.8407 4.8407 5.0956 5.0956 5.2332 5.2332 5.6741 5.6741 5.6935 5.6935 5.9873 5.9873 6.3325 6.3325 6.3360 6.3360 6.8903 6.8903 11.2415 11.2415 11.4113 11.4113 12.1883 12.1883 12.8668 12.8668 12.8892 12.8892 k = 0.5000 0.1171-0.5394 ( 3930 PWs) bands (ev): -6.2085 -6.2085 -4.8893 -4.8893 -3.9508 -3.9508 -3.1515 -3.1515 -2.2578 -2.2578 -1.2241 -1.2241 1.1138 1.1138 1.1198 1.1198 1.5994 1.5994 1.7983 1.7983 2.2990 2.2990 3.4347 3.4347 3.7845 3.7845 4.4084 4.4084 4.8482 4.8482 5.1284 5.1284 5.2866 5.2866 5.6480 5.6480 5.7206 5.7206 6.0313 6.0313 6.3067 6.3067 6.3206 6.3206 6.9353 6.9353 11.2279 11.2279 11.4053 11.4053 12.1876 12.1876 12.7921 12.7921 12.9470 12.9470 k = 0.5000 0.1272-0.5526 ( 3934 PWs) bands (ev): -6.2106 -6.2106 -4.8660 -4.8660 -3.9346 -3.9346 -3.1592 -3.1592 -2.2875 -2.2875 -1.2600 -1.2600 1.0050 1.0050 1.1575 1.1575 1.6405 1.6405 1.6896 1.6896 2.3637 2.3637 3.4611 3.4611 3.8705 3.8705 4.4173 4.4173 4.8590 4.8590 5.1608 5.1608 5.3395 5.3395 5.6171 5.6171 5.7307 5.7307 6.0787 6.0787 6.2920 6.2920 6.3154 6.3154 6.9835 6.9835 11.2163 11.2163 11.3886 11.3886 12.1894 12.1894 12.7207 12.7207 12.9996 12.9996 k = 0.7059 0.2701-0.0204 ( 3934 PWs) bands (ev): -6.2106 -6.2106 -4.8660 -4.8660 -3.9346 -3.9346 -3.1592 -3.1592 -2.2875 -2.2875 -1.2600 -1.2600 1.0049 1.0049 1.1575 1.1575 1.6405 1.6405 1.6897 1.6897 2.3637 2.3637 3.4611 3.4611 3.8705 3.8705 4.4173 4.4173 4.8591 4.8591 5.1608 5.1608 5.3395 5.3395 5.6171 5.6171 5.7307 5.7307 6.0787 6.0787 6.2920 6.2920 6.3153 6.3153 6.9835 6.9835 11.2163 11.2163 11.3886 11.3886 12.1894 12.1894 12.7207 12.7207 12.9996 12.9996 k = 0.6965 0.2736-0.0073 ( 3930 PWs) bands (ev): -6.2138 -6.2138 -4.8450 -4.8450 -3.9138 -3.9138 -3.1618 -3.1618 -2.3160 -2.3160 -1.2984 -1.2984 0.8980 0.8980 1.1837 1.1837 1.5937 1.5937 1.6833 1.6833 2.4195 2.4195 3.4983 3.4983 3.9509 3.9509 4.4216 4.4216 4.8723 4.8723 5.1916 5.1916 5.3871 5.3871 5.5868 5.5868 5.7241 5.7241 6.1277 6.1277 6.2908 6.2908 6.3195 6.3195 7.0330 7.0330 11.2073 11.2073 11.3629 11.3629 12.1941 12.1941 12.6538 12.6538 13.0153 13.0153 k = 0.6871 0.2771 0.0057 ( 3922 PWs) bands (ev): -6.2180 -6.2180 -4.8260 -4.8260 -3.8883 -3.8883 -3.1594 -3.1594 -2.3436 -2.3436 -1.3396 -1.3396 0.7927 0.7927 1.1835 1.1835 1.5250 1.5250 1.7281 1.7281 2.4659 2.4659 3.5471 3.5471 4.0239 4.0239 4.4240 4.4240 4.8868 4.8868 5.2197 5.2197 5.4187 5.4187 5.5696 5.5696 5.7045 5.7045 6.1774 6.1774 6.3021 6.3021 6.3323 6.3323 7.0837 7.0837 11.2007 11.2007 11.3294 11.3294 12.2012 12.2012 12.5907 12.5907 12.9542 12.9542 k = 0.6778 0.2806 0.0187 ( 3924 PWs) bands (ev): -6.2231 -6.2231 -4.8093 -4.8093 -3.8582 -3.8582 -3.1520 -3.1520 -2.3702 -2.3702 -1.3836 -1.3836 0.6897 0.6897 1.1396 1.1396 1.5018 1.5018 1.7746 1.7746 2.5024 2.5024 3.6070 3.6070 4.0859 4.0859 4.4274 4.4274 4.9014 4.9014 5.2427 5.2427 5.4165 5.4165 5.5855 5.5855 5.6779 5.6779 6.2265 6.2265 6.3236 6.3236 6.3529 6.3529 7.1352 7.1352 11.1967 11.1967 11.2896 11.2896 12.2102 12.2102 12.5318 12.5318 12.8604 12.8604 k = 0.6684 0.2841 0.0317 ( 3928 PWs) bands (ev): -6.2290 -6.2290 -4.7947 -4.7947 -3.8237 -3.8237 -3.1396 -3.1396 -2.3958 -2.3958 -1.4303 -1.4303 0.5897 0.5897 1.0575 1.0575 1.5189 1.5189 1.8227 1.8227 2.5298 2.5298 3.6767 3.6767 4.1329 4.1329 4.4353 4.4353 4.9145 4.9145 5.2567 5.2567 5.3882 5.3882 5.6293 5.6293 5.6516 5.6516 6.2739 6.2739 6.3527 6.3527 6.3800 6.3800 7.1868 7.1868 11.1953 11.1953 11.2452 11.2452 12.2200 12.2200 12.4773 12.4773 12.7592 12.7592 k = 0.6591 0.2876 0.0447 ( 3926 PWs) bands (ev): -6.2356 -6.2356 -4.7823 -4.7823 -3.7849 -3.7849 -3.1225 -3.1225 -2.4203 -2.4203 -1.4796 -1.4796 0.4933 0.4933 0.9563 0.9563 1.5579 1.5579 1.8719 1.8719 2.5491 2.5491 3.7545 3.7545 4.1617 4.1617 4.4504 4.4504 4.9241 4.9241 5.2570 5.2570 5.3535 5.3535 5.6331 5.6331 5.6850 5.6850 6.3188 6.3188 6.3873 6.3873 6.4124 6.4124 7.2379 7.2379 11.1963 11.1963 11.1978 11.1978 12.2298 12.2298 12.4275 12.4275 12.6560 12.6560 k = 0.6497 0.2911 0.0578 ( 3926 PWs) bands (ev): -6.2427 -6.2427 -4.7721 -4.7721 -3.7421 -3.7421 -3.1008 -3.1008 -2.4437 -2.4437 -1.5317 -1.5317 0.4008 0.4008 0.8475 0.8475 1.6075 1.6075 1.9220 1.9220 2.5620 2.5620 3.8382 3.8382 4.1720 4.1720 4.4724 4.4724 4.9281 4.9281 5.2399 5.2399 5.3224 5.3224 5.6286 5.6286 5.7456 5.7456 6.3606 6.3606 6.4254 6.4254 6.4488 6.4488 7.2882 7.2882 11.1475 11.1475 11.2006 11.2006 12.2386 12.2386 12.3826 12.3826 12.5527 12.5527 k = 0.6404 0.2946 0.0708 ( 3924 PWs) bands (ev): -6.2502 -6.2502 -4.7639 -4.7639 -3.6954 -3.6954 -3.0749 -3.0749 -2.4658 -2.4658 -1.5864 -1.5864 0.3129 0.3129 0.7365 0.7365 1.6627 1.6627 1.9725 1.9725 2.5699 2.5699 3.9256 3.9256 4.1671 4.1671 4.4977 4.4977 4.9246 4.9246 5.2058 5.2058 5.2999 5.2999 5.6392 5.6392 5.8090 5.8090 6.3992 6.3992 6.4656 6.4656 6.4881 6.4881 7.3372 7.3372 11.0965 11.0965 11.2072 11.2072 12.2458 12.2458 12.3428 12.3428 12.4502 12.4502 k = 0.6310 0.2980 0.0838 ( 3918 PWs) bands (ev): -6.2578 -6.2578 -4.7575 -4.7575 -3.6451 -3.6451 -3.0452 -3.0452 -2.4868 -2.4868 -1.6439 -1.6439 0.2297 0.2297 0.6258 0.6258 1.7213 1.7213 2.0230 2.0230 2.5744 2.5744 4.0148 4.0148 4.1509 4.1509 4.5221 4.5221 4.9134 4.9134 5.1586 5.1586 5.2882 5.2882 5.6622 5.6622 5.8744 5.8744 6.4343 6.4343 6.5068 6.5068 6.5291 6.5291 7.3843 7.3843 11.0451 11.0451 11.2163 11.2163 12.2507 12.2507 12.3081 12.3081 12.3498 12.3498 k = 0.6216 0.3015 0.0968 ( 3910 PWs) bands (ev): -6.2656 -6.2656 -4.7528 -4.7528 -3.5913 -3.5913 -3.0123 -3.0123 -2.5064 -2.5064 -1.7040 -1.7040 0.1517 0.1517 0.5168 0.5168 1.7818 1.7818 2.0729 2.0729 2.5768 2.5768 4.1021 4.1021 4.1280 4.1280 4.5421 4.5421 4.8965 4.8965 5.1033 5.1033 5.2867 5.2867 5.6937 5.6937 5.9411 5.9411 6.4655 6.4655 6.5485 6.5485 6.5710 6.5710 7.4291 7.4291 10.9943 10.9943 11.2279 11.2279 12.2409 12.2409 12.2639 12.2639 12.2786 12.2786 k = 0.6123 0.3050 0.1099 ( 3910 PWs) bands (ev): -6.2733 -6.2733 -4.7495 -4.7495 -3.5342 -3.5342 -2.9766 -2.9766 -2.5247 -2.5247 -1.7668 -1.7668 0.0791 0.0791 0.4107 0.4107 1.8436 1.8436 2.1217 2.1217 2.5781 2.5781 4.0938 4.0938 4.1926 4.1926 4.5559 4.5559 4.8777 4.8777 5.0436 5.0436 5.2929 5.2929 5.7308 5.7308 6.0084 6.0084 6.4926 6.4926 6.5900 6.5900 6.6129 6.6129 7.4713 7.4713 10.9446 10.9446 11.2418 11.2418 12.1524 12.1524 12.2542 12.2542 12.2574 12.2574 k = 0.6029 0.3085 0.1229 ( 3908 PWs) bands (ev): -6.2809 -6.2809 -4.7475 -4.7475 -3.4741 -3.4741 -2.9389 -2.9389 -2.5417 -2.5417 -1.8322 -1.8322 0.0122 0.0122 0.3083 0.3083 1.9059 1.9059 2.1684 2.1684 2.5796 2.5796 4.0575 4.0575 4.2764 4.2764 4.5624 4.5624 4.8604 4.8604 4.9824 4.9824 5.3041 5.3041 5.7715 5.7715 6.0755 6.0755 6.5152 6.5152 6.6310 6.6310 6.6540 6.6540 7.5104 7.5104 10.8966 10.8966 11.2578 11.2578 12.0603 12.0603 12.2346 12.2346 12.2557 12.2557 k = 0.5936 0.3120 0.1359 ( 3908 PWs) bands (ev): -6.2881 -6.2881 -4.7465 -4.7465 -3.4111 -3.4111 -2.8998 -2.8998 -2.5572 -2.5572 -1.9001 -1.9001 -0.0490 -0.0490 0.2103 0.2103 1.9682 1.9682 2.2123 2.2123 2.5822 2.5822 4.0168 4.0168 4.3554 4.3554 4.5620 4.5620 4.8470 4.8470 4.9220 4.9220 5.3180 5.3180 5.8144 5.8144 6.1415 6.1415 6.5334 6.5334 6.6709 6.6709 6.6935 6.6935 7.5462 7.5462 10.8510 10.8510 11.2758 11.2758 11.9720 11.9720 12.2196 12.2196 12.2523 12.2523 k = 0.5842 0.3155 0.1489 ( 3910 PWs) bands (ev): -6.2950 -6.2950 -4.7462 -4.7462 -3.3455 -3.3455 -2.8601 -2.8601 -2.5713 -2.5713 -1.9704 -1.9704 -0.1043 -0.1043 0.1176 0.1176 2.0298 2.0298 2.2522 2.2522 2.5868 2.5868 3.9728 3.9728 4.4272 4.4272 4.5559 4.5559 4.8382 4.8382 4.8649 4.8649 5.3328 5.3328 5.8586 5.8586 6.2056 6.2056 6.5470 6.5470 6.7092 6.7092 6.7309 6.7309 7.5784 7.5784 10.8081 10.8081 11.2954 11.2954 11.8885 11.8885 12.2087 12.2087 12.2474 12.2474 k = 0.5749 0.3190 0.1620 ( 3908 PWs) bands (ev): -6.3015 -6.3015 -4.7466 -4.7466 -3.2774 -3.2774 -2.8207 -2.8207 -2.5839 -2.5839 -2.0428 -2.0428 -0.1536 -0.1536 0.0310 0.0310 2.0899 2.0899 2.2870 2.2870 2.5943 2.5943 3.9266 3.9266 4.4885 4.4885 4.5464 4.5464 4.8139 4.8139 4.8337 4.8337 5.3475 5.3475 5.9031 5.9031 6.2667 6.2667 6.5562 6.5562 6.7455 6.7455 6.7655 6.7655 7.6070 7.6070 10.7684 10.7684 11.3161 11.3161 11.8106 11.8106 12.2014 12.2014 12.2412 12.2412 k = 0.5655 0.3225 0.1750 ( 3910 PWs) bands (ev): -6.3073 -6.3073 -4.7474 -4.7474 -3.2071 -3.2071 -2.7827 -2.7827 -2.5949 -2.5949 -2.1171 -2.1171 -0.1970 -0.1970 -0.0488 -0.0488 2.1477 2.1477 2.3160 2.3160 2.6051 2.6051 3.8795 3.8795 4.5261 4.5261 4.5436 4.5436 4.7751 4.7751 4.8320 4.8320 5.3612 5.3612 5.9471 5.9471 6.3240 6.3240 6.5612 6.5612 6.7793 6.7793 6.7969 6.7969 7.6318 7.6318 10.7323 10.7323 11.3375 11.3375 11.7392 11.7392 12.1972 12.1972 12.2343 12.2343 k = 0.5561 0.3260 0.1880 ( 3916 PWs) bands (ev): -6.3126 -6.3126 -4.7484 -4.7484 -3.1348 -3.1348 -2.7469 -2.7469 -2.6043 -2.6043 -2.1932 -2.1932 -0.2345 -0.2345 -0.1207 -0.1207 2.2022 2.2022 2.3388 2.3388 2.6189 2.6189 3.8331 3.8331 4.5189 4.5189 4.5618 4.5618 4.7569 4.7569 4.8321 4.8321 5.3737 5.3737 5.9897 5.9897 6.3762 6.3762 6.5624 6.5624 6.8099 6.8099 6.8246 6.8246 7.6528 7.6528 10.7003 10.7003 11.3588 11.3588 11.6750 11.6750 12.1953 12.1953 12.2270 12.2270 k = 0.5468 0.3295 0.2010 ( 3918 PWs) bands (ev): -6.3171 -6.3171 -4.7494 -4.7494 -3.0607 -3.0607 -2.7146 -2.7146 -2.6118 -2.6118 -2.2706 -2.2706 -0.2660 -0.2660 -0.1837 -0.1837 2.2522 2.2522 2.3557 2.3557 2.6349 2.6349 3.7889 3.7889 4.5078 4.5078 4.5578 4.5578 4.7632 4.7632 4.8332 4.8332 5.3845 5.3845 6.0299 6.0299 6.4226 6.4226 6.5604 6.5604 6.8369 6.8369 6.8483 6.8483 7.6702 7.6702 10.6725 10.6725 11.3793 11.3793 11.6189 11.6189 12.1952 12.1952 12.2200 12.2200 k = 0.5374 0.3330 0.2140 ( 3920 PWs) bands (ev): -6.3209 -6.3209 -4.7505 -4.7505 -2.9851 -2.9851 -2.6872 -2.6872 -2.6172 -2.6172 -2.3491 -2.3491 -0.2918 -0.2918 -0.2371 -0.2371 2.2963 2.2963 2.3675 2.3675 2.6513 2.6513 3.7489 3.7489 4.4977 4.4977 4.5390 4.5390 4.7832 4.7832 4.8347 4.8347 5.3936 5.3936 6.0663 6.0663 6.4619 6.4619 6.5561 6.5561 6.8598 6.8598 6.8678 6.8678 7.6841 7.6841 10.6495 10.6495 11.3980 11.3980 11.5717 11.5717 12.1961 12.1961 12.2135 12.2135 k = 0.5281 0.3365 0.2271 ( 3922 PWs) bands (ev): -6.3238 -6.3238 -4.7514 -4.7514 -2.9082 -2.9082 -2.6664 -2.6664 -2.6196 -2.6196 -2.4284 -2.4284 -0.3119 -0.3119 -0.2796 -0.2796 2.3330 2.3330 2.3754 2.3754 2.6665 2.6665 3.7150 3.7150 4.4891 4.4891 4.5176 4.5176 4.8049 4.8049 4.8362 4.8362 5.4007 5.4007 6.0974 6.0974 6.4932 6.4932 6.5509 6.5509 6.8781 6.8781 6.8830 6.8830 7.6946 7.6946 10.6312 10.6312 11.4139 11.4139 11.5341 11.5341 12.1975 12.1975 12.2080 12.2080 k = 0.5187 0.3400 0.2401 ( 3910 PWs) bands (ev): -6.3260 -6.3260 -4.7521 -4.7521 -2.8303 -2.8303 -2.6539 -2.6539 -2.6182 -2.6182 -2.5079 -2.5079 -0.3266 -0.3266 -0.3102 -0.3102 2.3607 2.3607 2.3803 2.3803 2.6786 2.6786 3.6891 3.6891 4.4818 4.4818 4.5006 4.5006 4.8224 4.8224 4.8376 4.8376 5.4058 5.4058 6.1216 6.1216 6.5149 6.5149 6.5468 6.5468 6.8915 6.8915 6.8939 6.8939 7.7020 7.7020 10.6181 10.6181 11.4261 11.4261 11.5068 11.5068 12.1990 12.1990 12.2038 12.2038 k = 0.5094 0.3435 0.2531 ( 3908 PWs) bands (ev): -6.3273 -6.3273 -4.7526 -4.7526 -2.7526 -2.7526 -2.6488 -2.6488 -2.6146 -2.6146 -2.5866 -2.5866 -0.3366 -0.3366 -0.3276 -0.3276 2.3780 2.3780 2.3830 2.3830 2.6864 2.6864 3.6728 3.6728 4.4759 4.4759 4.4910 4.4910 4.8327 4.8327 4.8394 4.8394 5.4089 5.4089 6.1370 6.1370 6.5253 6.5253 6.5464 6.5464 6.8995 6.8995 6.9005 6.9005 7.7063 7.7063 10.6101 10.6101 11.4337 11.4337 11.4902 11.4902 12.2000 12.2000 12.2012 12.2012 k = 0.5000 0.3470 0.2661 ( 3916 PWs) bands (ev): -6.3277 -6.3277 -4.7527 -4.7527 -2.6919 -2.6919 -2.6480 -2.6480 -2.6474 -2.6474 -2.6129 -2.6129 -0.3409 -0.3409 -0.3326 -0.3326 2.3838 2.3838 2.3839 2.3839 2.6891 2.6891 3.6672 3.6672 4.4734 4.4734 4.4882 4.4882 4.8353 4.8353 4.8409 4.8409 5.4099 5.4099 6.1423 6.1423 6.5273 6.5273 6.5476 6.5476 6.9020 6.9020 6.9029 6.9029 7.7078 7.7078 10.6075 10.6075 11.4364 11.4364 11.4846 11.4846 12.2002 12.2002 12.2005 12.2005 k = 0.5000 0.3470 0.2661 ( 3916 PWs) bands (ev): -6.3277 -6.3277 -4.7527 -4.7527 -2.6919 -2.6919 -2.6480 -2.6480 -2.6474 -2.6474 -2.6129 -2.6129 -0.3409 -0.3409 -0.3326 -0.3326 2.3838 2.3838 2.3839 2.3839 2.6891 2.6891 3.6672 3.6672 4.4734 4.4734 4.4882 4.4882 4.8353 4.8353 4.8409 4.8409 5.4099 5.4099 6.1423 6.1423 6.5273 6.5273 6.5476 6.5476 6.9020 6.9020 6.9029 6.9029 7.7078 7.7078 10.6075 10.6075 11.4364 11.4364 11.4846 11.4846 12.2002 12.2002 12.2005 12.2005 k = 0.4875 0.3383 0.2595 ( 3913 PWs) bands (ev): -6.3298 -6.3298 -4.7508 -4.7508 -2.6930 -2.6930 -2.6477 -2.6477 -2.6471 -2.6471 -2.6090 -2.6090 -0.3395 -0.3395 -0.3312 -0.3312 2.3779 2.3779 2.3780 2.3780 2.6778 2.6778 3.6803 3.6803 4.4763 4.4763 4.4912 4.4912 4.8375 4.8375 4.8430 4.8430 5.4046 5.4046 6.1413 6.1413 6.5275 6.5275 6.5477 6.5477 6.8997 6.8997 6.9007 6.9007 7.7031 7.7031 10.6075 10.6075 11.4398 11.4398 11.4865 11.4865 12.2004 12.2004 12.2007 12.2007 k = 0.4750 0.3296 0.2528 ( 3904 PWs) bands (ev): -6.3358 -6.3358 -4.7451 -4.7451 -2.6956 -2.6956 -2.6468 -2.6468 -2.6462 -2.6462 -2.5981 -2.5981 -0.3354 -0.3354 -0.3271 -0.3271 2.3606 2.3606 2.3606 2.3606 2.6455 2.6455 3.7177 3.7177 4.4839 4.4839 4.4995 4.4995 4.8449 4.8449 4.8497 4.8497 5.3888 5.3888 6.1381 6.1381 6.5278 6.5278 6.5478 6.5478 6.8931 6.8931 6.8943 6.8943 7.6893 7.6893 10.6073 10.6073 11.4502 11.4502 11.4922 11.4922 12.2010 12.2010 12.2012 12.2012 k = 0.4625 0.3210 0.2462 ( 3916 PWs) bands (ev): -6.3456 -6.3456 -4.7357 -4.7357 -2.6982 -2.6982 -2.6454 -2.6454 -2.6448 -2.6448 -2.5819 -2.5819 -0.3285 -0.3285 -0.3202 -0.3202 2.3324 2.3324 2.3324 2.3324 2.5965 2.5965 3.7753 3.7753 4.4942 4.4942 4.5107 4.5107 4.8591 4.8591 4.8628 4.8628 5.3628 5.3628 6.1327 6.1327 6.5278 6.5278 6.5475 6.5475 6.8826 6.8826 6.8841 6.8841 7.6663 7.6663 10.6063 10.6063 11.4674 11.4674 11.5025 11.5025 12.2017 12.2017 12.2020 12.2020 k = 0.4500 0.3123 0.2395 ( 3919 PWs) bands (ev): -6.3591 -6.3591 -4.7229 -4.7229 -2.6995 -2.6995 -2.6434 -2.6434 -2.6427 -2.6427 -2.5614 -2.5614 -0.3189 -0.3189 -0.3106 -0.3106 2.2944 2.2944 2.2944 2.2944 2.5357 2.5357 3.8480 3.8480 4.5037 4.5037 4.5213 4.5213 4.8822 4.8822 4.8848 4.8848 5.3269 5.3269 6.1254 6.1254 6.5270 6.5270 6.5462 6.5462 6.8691 6.8691 6.8711 6.8711 7.6344 7.6344 10.6039 10.6039 11.4914 11.4914 11.5182 11.5182 12.2025 12.2025 12.2028 12.2028 k = 0.4375 0.3036 0.2329 ( 3937 PWs) bands (ev): -6.3760 -6.3760 -4.7071 -4.7071 -2.6991 -2.6991 -2.6408 -2.6408 -2.6401 -2.6401 -2.5374 -2.5374 -0.3066 -0.3066 -0.2983 -0.2983 2.2478 2.2478 2.2479 2.2479 2.4674 2.4674 3.9316 3.9316 4.5091 4.5091 4.5277 4.5277 4.9165 4.9165 4.9180 4.9180 5.2816 5.2816 6.1161 6.1161 6.5244 6.5244 6.5428 6.5428 6.8537 6.8537 6.8566 6.8566 7.5936 7.5936 10.5992 10.5992 11.5222 11.5222 11.5404 11.5404 12.2029 12.2029 12.2033 12.2033 k = 0.4250 0.2949 0.2262 ( 3937 PWs) bands (ev): -6.3958 -6.3958 -4.6884 -4.6884 -2.6963 -2.6963 -2.6375 -2.6375 -2.6369 -2.6369 -2.5104 -2.5104 -0.2916 -0.2916 -0.2833 -0.2833 2.1939 2.1939 2.1940 2.1940 2.3946 2.3946 4.0229 4.0229 4.5081 4.5081 4.5273 4.5273 4.9631 4.9631 4.9637 4.9637 5.2274 5.2274 6.1049 6.1049 6.5186 6.5186 6.5359 6.5359 6.8381 6.8381 6.8422 6.8422 7.5442 7.5442 10.5914 10.5914 11.5595 11.5595 11.5699 11.5699 12.2029 12.2029 12.2033 12.2033 k = 0.4125 0.2863 0.2196 ( 3934 PWs) bands (ev): -6.4183 -6.4183 -4.6674 -4.6674 -2.6912 -2.6912 -2.6338 -2.6338 -2.6331 -2.6331 -2.4807 -2.4807 -0.2740 -0.2740 -0.2658 -0.2658 2.1341 2.1341 2.1342 2.1342 2.3198 2.3198 4.1193 4.1193 4.4997 4.4997 4.5192 4.5192 5.0216 5.0216 5.0217 5.0217 5.1652 5.1652 6.0919 6.0919 6.5081 6.5081 6.5239 6.5239 6.8243 6.8243 6.8299 6.8299 7.4864 7.4864 10.5804 10.5804 11.6034 11.6034 11.6075 11.6075 12.2021 12.2021 12.2026 12.2026 k = 0.4000 0.2776 0.2129 ( 3922 PWs) bands (ev): -6.4432 -6.4432 -4.6444 -4.6444 -2.6837 -2.6837 -2.6294 -2.6294 -2.6287 -2.6287 -2.4484 -2.4484 -0.2538 -0.2538 -0.2456 -0.2456 2.0694 2.0694 2.0697 2.0697 2.2445 2.2445 4.2190 4.2190 4.4842 4.4842 4.5036 4.5036 5.0904 5.0904 5.0906 5.0906 5.0959 5.0959 6.0774 6.0774 6.4915 6.4915 6.5055 6.5055 6.8140 6.8140 6.8214 6.8214 7.4206 7.4206 10.5661 10.5661 11.6534 11.6534 11.6536 11.6536 12.2004 12.2004 12.2009 12.2009 k = 0.3875 0.2689 0.2063 ( 3922 PWs) bands (ev): -6.4699 -6.4699 -4.6198 -4.6198 -2.6737 -2.6737 -2.6244 -2.6244 -2.6237 -2.6237 -2.4137 -2.4137 -0.2312 -0.2312 -0.2230 -0.2230 2.0011 2.0011 2.0014 2.0014 2.1701 2.1701 4.3200 4.3200 4.4626 4.4626 4.4814 4.4814 5.0202 5.0202 5.1679 5.1679 5.1683 5.1683 6.0614 6.0614 6.4678 6.4678 6.4801 6.4801 6.8086 6.8086 6.8180 6.8180 7.3469 7.3469 10.5490 10.5490 11.7077 11.7077 11.7099 11.7099 12.1975 12.1975 12.1981 12.1981 k = 0.3750 0.2602 0.1996 ( 3922 PWs) bands (ev): -6.4983 -6.4983 -4.5939 -4.5939 -2.6614 -2.6614 -2.6189 -2.6189 -2.6182 -2.6182 -2.3767 -2.3767 -0.2061 -0.2061 -0.1979 -0.1979 1.9300 1.9300 1.9304 1.9304 2.0975 2.0975 4.4139 4.4139 4.4422 4.4422 4.4534 4.4534 4.9400 4.9400 5.2524 5.2524 5.2528 5.2528 6.0440 6.0440 6.4373 6.4373 6.4478 6.4478 6.8086 6.8086 6.8198 6.8198 7.2656 7.2656 10.5300 10.5300 11.7697 11.7697 11.7723 11.7723 12.1935 12.1935 12.1942 12.1942 k = 0.3625 0.2516 0.1929 ( 3922 PWs) bands (ev): -6.5278 -6.5278 -4.5672 -4.5672 -2.6469 -2.6469 -2.6128 -2.6128 -2.6120 -2.6120 -2.3376 -2.3376 -0.1786 -0.1786 -0.1705 -0.1705 1.8571 1.8571 1.8575 1.8575 2.0275 2.0275 4.3992 4.3992 4.4202 4.4202 4.5214 4.5214 4.8589 4.8589 5.3421 5.3421 5.3425 5.3425 6.0255 6.0255 6.4007 6.4007 6.4099 6.4099 6.8136 6.8136 6.8264 6.8264 7.1773 7.1773 10.5102 10.5102 11.8390 11.8390 11.8405 11.8405 12.1884 12.1884 12.1891 12.1891 k = 0.3500 0.2429 0.1863 ( 3922 PWs) bands (ev): -6.5583 -6.5583 -4.5398 -4.5398 -2.6303 -2.6303 -2.6061 -2.6061 -2.6054 -2.6054 -2.2965 -2.2965 -0.1490 -0.1490 -0.1408 -0.1408 1.7830 1.7830 1.7834 1.7834 1.9607 1.9607 4.3624 4.3624 4.3825 4.3825 4.5993 4.5993 4.7919 4.7919 5.4356 5.4356 5.4360 5.4360 6.0059 6.0059 6.3595 6.3595 6.3677 6.3677 6.8229 6.8229 6.8369 6.8369 7.0821 7.0821 10.4907 10.4907 11.9144 11.9144 11.9147 11.9147 12.1822 12.1822 12.1829 12.1829 k = 0.3375 0.2342 0.1796 ( 3931 PWs) bands (ev): -6.5895 -6.5895 -4.5122 -4.5122 -2.6119 -2.6119 -2.5989 -2.5989 -2.5981 -2.5981 -2.2534 -2.2534 -0.1172 -0.1172 -0.1090 -0.1090 1.7084 1.7084 1.7089 1.7089 1.8977 1.8977 4.3209 4.3209 4.3405 4.3405 4.5982 4.5982 4.7994 4.7994 5.5313 5.5313 5.5317 5.5317 5.9856 5.9856 6.3156 6.3156 6.3230 6.3230 6.8355 6.8355 6.8505 6.8505 6.9805 6.9805 10.4727 10.4727 11.9938 11.9938 11.9961 11.9961 12.1750 12.1750 12.1758 12.1758 k = 0.3250 0.2255 0.1730 ( 3949 PWs) bands (ev): -6.6210 -6.6210 -4.4844 -4.4844 -2.5921 -2.5921 -2.5911 -2.5911 -2.5903 -2.5903 -2.2085 -2.2085 -0.0834 -0.0834 -0.0753 -0.0753 1.6340 1.6340 1.6345 1.6345 1.8388 1.8388 4.2755 4.2755 4.2947 4.2947 4.5210 4.5210 4.8787 4.8787 5.6276 5.6276 5.6278 5.6278 5.9645 5.9645 6.2710 6.2710 6.2778 6.2778 6.8499 6.8499 6.8664 6.8664 6.8737 6.8737 10.4572 10.4572 12.0784 12.0784 12.0823 12.0823 12.1670 12.1670 12.1679 12.1679 k = 0.3125 0.2169 0.1663 ( 3943 PWs) bands (ev): -6.6527 -6.6527 -4.4568 -4.4568 -2.5829 -2.5829 -2.5820 -2.5820 -2.5708 -2.5708 -2.1618 -2.1618 -0.0479 -0.0479 -0.0398 -0.0398 1.5602 1.5602 1.5608 1.5608 1.7846 1.7846 4.2263 4.2263 4.2452 4.2452 4.4243 4.4243 4.9730 4.9730 5.7217 5.7217 5.7219 5.7219 5.9429 5.9429 6.2286 6.2286 6.2349 6.2349 6.7594 6.7594 6.8683 6.8683 6.8842 6.8842 10.4453 10.4453 12.1583 12.1583 12.1593 12.1593 12.1681 12.1681 12.1727 12.1727 k = 0.3000 0.2082 0.1597 ( 3946 PWs) bands (ev): -6.6843 -6.6843 -4.4294 -4.4294 -2.5741 -2.5741 -2.5732 -2.5732 -2.5486 -2.5486 -2.1135 -2.1135 -0.0108 -0.0108 -0.0027 -0.0027 1.4876 1.4876 1.4882 1.4882 1.7355 1.7355 4.1736 4.1736 4.1923 4.1923 4.3213 4.3213 5.0693 5.0693 5.8086 5.8086 5.8088 5.8088 5.9210 5.9210 6.1937 6.1937 6.1996 6.1996 6.6414 6.6414 6.8868 6.8868 6.9033 6.9033 10.4380 10.4380 12.1493 12.1493 12.1503 12.1503 12.2627 12.2627 12.2661 12.2661 k = 0.2875 0.1995 0.1530 ( 3940 PWs) bands (ev): -6.7156 -6.7156 -4.4024 -4.4024 -2.5649 -2.5649 -2.5640 -2.5640 -2.5259 -2.5259 -2.0637 -2.0637 0.0277 0.0277 0.0358 0.0358 1.4167 1.4167 1.4174 1.4174 1.6917 1.6917 4.1176 4.1176 4.1361 4.1361 4.2153 4.2153 5.1646 5.1646 5.8767 5.8767 5.8777 5.8777 5.8988 5.8988 6.1780 6.1780 6.1829 6.1829 6.5187 6.5187 6.9065 6.9065 6.9233 6.9233 10.4359 10.4359 12.1401 12.1401 12.1410 12.1410 12.3619 12.3619 12.3621 12.3621 k = 0.2750 0.1908 0.1464 ( 3937 PWs) bands (ev): -6.7465 -6.7465 -4.3760 -4.3760 -2.5552 -2.5552 -2.5542 -2.5542 -2.5028 -2.5028 -2.0124 -2.0124 0.0672 0.0672 0.0752 0.0752 1.3480 1.3480 1.3487 1.3487 1.6537 1.6537 4.0580 4.0580 4.0769 4.0769 4.1080 4.1080 5.2576 5.2576 5.8766 5.8766 5.9081 5.9081 5.9108 5.9108 6.1995 6.1995 6.2027 6.2027 6.3920 6.3920 6.9268 6.9268 6.9438 6.9438 10.4398 10.4398 12.1308 12.1308 12.1318 12.1318 12.4594 12.4594 12.4658 12.4658 k = 0.2625 0.1822 0.1397 ( 3925 PWs) bands (ev): -6.7768 -6.7768 -4.3502 -4.3502 -2.5451 -2.5451 -2.5441 -2.5441 -2.4799 -2.4799 -1.9599 -1.9599 0.1073 0.1073 0.1153 0.1153 1.2821 1.2821 1.2829 1.2829 1.6216 1.6216 3.9892 3.9892 4.0062 4.0062 4.0149 4.0149 5.3475 5.3475 5.8545 5.8545 5.9002 5.9002 5.9044 5.9044 6.2607 6.2607 6.2620 6.2620 6.2625 6.2625 6.9475 6.9475 6.9648 6.9648 10.4502 10.4502 12.1218 12.1218 12.1228 12.1228 12.5576 12.5576 12.5739 12.5739 k = 0.2500 0.1735 0.1331 ( 3937 PWs) bands (ev): -6.8064 -6.8064 -4.3250 -4.3250 -2.5346 -2.5346 -2.5336 -2.5336 -2.4575 -2.4575 -1.9062 -1.9062 0.1476 0.1476 0.1554 0.1554 1.2196 1.2196 1.2205 1.2205 1.5957 1.5957 3.8870 3.8870 3.9350 3.9350 3.9502 3.9502 5.4340 5.4340 5.8325 5.8325 5.8706 5.8706 5.8757 5.8757 6.1290 6.1290 6.3443 6.3443 6.3452 6.3452 6.9684 6.9684 6.9858 6.9858 10.4675 10.4675 12.1132 12.1132 12.1142 12.1142 12.6552 12.6552 12.6862 12.6862 k = 0.2375 0.1648 0.1264 ( 3937 PWs) bands (ev): -6.8351 -6.8351 -4.3006 -4.3006 -2.5238 -2.5238 -2.5228 -2.5228 -2.4358 -2.4358 -1.8516 -1.8516 0.1872 0.1872 0.1950 0.1950 1.1614 1.1614 1.1624 1.1624 1.5762 1.5762 3.7790 3.7790 3.8675 3.8675 3.8831 3.8831 5.5165 5.5165 5.8109 5.8109 5.8326 5.8326 5.8382 5.8382 5.9937 5.9937 6.4367 6.4367 6.4372 6.4372 6.9892 6.9892 7.0068 7.0068 10.4920 10.4920 12.1052 12.1052 12.1063 12.1063 12.7511 12.7511 12.8024 12.8024 k = 0.2250 0.1561 0.1198 ( 3937 PWs) bands (ev): -6.8629 -6.8629 -4.2769 -4.2769 -2.5128 -2.5128 -2.5118 -2.5118 -2.4152 -2.4152 -1.7962 -1.7962 0.2254 0.2254 0.2330 0.2330 1.1083 1.1083 1.1095 1.1095 1.5632 1.5632 3.6716 3.6716 3.7983 3.7983 3.8138 3.8138 5.5944 5.5944 5.7897 5.7897 5.7919 5.7919 5.7978 5.7978 5.8571 5.8571 6.5321 6.5321 6.5324 6.5324 7.0098 7.0098 7.0275 7.0275 10.5239 10.5239 12.0980 12.0980 12.0991 12.0991 12.8436 12.8436 12.9223 12.9223 k = 0.2125 0.1475 0.1131 ( 3937 PWs) bands (ev): -6.8896 -6.8896 -4.2541 -4.2541 -2.5016 -2.5016 -2.5006 -2.5006 -2.3959 -2.3959 -1.7403 -1.7403 0.2611 0.2611 0.2685 0.2685 1.0616 1.0616 1.0629 1.0629 1.5567 1.5567 3.5655 3.5655 3.7274 3.7274 3.7426 3.7426 5.6644 5.6644 5.7228 5.7228 5.7507 5.7507 5.7571 5.7571 5.7692 5.7692 6.6279 6.6279 6.6280 6.6280 7.0301 7.0301 7.0478 7.0478 10.5634 10.5634 12.0918 12.0918 12.0929 12.0929 12.9303 12.9303 13.0458 13.0458 k = 0.2000 0.1388 0.1065 ( 3942 PWs) bands (ev): -6.9151 -6.9151 -4.2322 -4.2322 -2.4903 -2.4903 -2.4892 -2.4892 -2.3781 -2.3781 -1.6841 -1.6841 0.2927 0.2927 0.2998 0.2998 1.0226 1.0226 1.0242 1.0242 1.5567 1.5567 3.4615 3.4615 3.6550 3.6550 3.6700 3.6700 5.5771 5.5771 5.7106 5.7106 5.7173 5.7173 5.7406 5.7406 5.7492 5.7492 6.7224 6.7224 6.7225 6.7225 7.0498 7.0498 7.0676 7.0676 10.6105 10.6105 12.0867 12.0867 12.0878 12.0878 13.0082 13.0082 13.1727 13.1727 k = 0.1875 0.1301 0.0998 ( 3954 PWs) bands (ev): -6.9395 -6.9395 -4.2111 -4.2111 -2.4790 -2.4790 -2.4779 -2.4779 -2.3621 -2.3621 -1.6278 -1.6278 0.3188 0.3188 0.3255 0.3255 0.9929 0.9929 0.9950 0.9950 1.5630 1.5630 3.3601 3.3601 3.5814 3.5814 3.5961 3.5961 5.4392 5.4392 5.6721 5.6721 5.6791 5.6791 5.7301 5.7301 5.8042 5.8042 6.8148 6.8148 6.8149 6.8149 7.0689 7.0689 7.0868 7.0868 10.6651 10.6651 12.0828 12.0828 12.0839 12.0839 13.0738 13.0738 13.3026 13.3026 k = 0.1750 0.1214 0.0931 ( 3963 PWs) bands (ev): -6.9625 -6.9625 -4.1910 -4.1910 -2.4677 -2.4677 -2.4665 -2.4665 -2.3478 -2.3478 -1.5719 -1.5719 0.3377 0.3377 0.3438 0.3438 0.9743 0.9743 0.9768 0.9768 1.5754 1.5754 3.2620 3.2620 3.5071 3.5071 3.5215 3.5215 5.3013 5.3013 5.6357 5.6357 5.6429 5.6429 5.7118 5.7118 5.8637 5.8637 6.9042 6.9042 6.9044 6.9044 7.0873 7.0873 7.1052 7.1052 10.7270 10.7270 12.0801 12.0801 12.0812 12.0812 13.1226 13.1226 13.3444 13.3444 k = 0.1625 0.1128 0.0865 ( 3972 PWs) bands (ev): -6.9842 -6.9842 -4.1719 -4.1719 -2.4565 -2.4565 -2.4554 -2.4554 -2.3354 -2.3354 -1.5166 -1.5166 0.3481 0.3481 0.3537 0.3537 0.9676 0.9676 0.9707 0.9707 1.5935 1.5935 3.1677 3.1677 3.4324 3.4324 3.4465 3.4465 5.1646 5.1646 5.6015 5.6015 5.6089 5.6089 5.6944 5.6944 5.9184 5.9184 6.9902 6.9902 6.9904 6.9904 7.1048 7.1048 7.1227 7.1227 10.7961 10.7961 12.0787 12.0787 12.0798 12.0798 13.1507 13.1507 13.3382 13.3382 k = 0.1500 0.1041 0.0798 ( 3972 PWs) bands (ev): -7.0045 -7.0045 -4.1538 -4.1538 -2.4456 -2.4456 -2.4444 -2.4444 -2.3248 -2.3248 -1.4624 -1.4624 0.3500 0.3500 0.3550 0.3550 0.9729 0.9729 0.9767 0.9767 1.6168 1.6168 3.0779 3.0779 3.3578 3.3578 3.3717 3.3717 5.0298 5.0298 5.5697 5.5697 5.5774 5.5774 5.6780 5.6780 5.9685 5.9685 7.0722 7.0722 7.0724 7.0724 7.1215 7.1215 7.1394 7.1394 10.8719 10.8719 12.0787 12.0787 12.0797 12.0797 13.1560 13.1560 13.3302 13.3302 k = 0.1375 0.0954 0.0732 ( 3960 PWs) bands (ev): -7.0233 -7.0233 -4.1368 -4.1368 -2.4350 -2.4350 -2.4338 -2.4338 -2.3159 -2.3159 -1.4096 -1.4096 0.3442 0.3442 0.3485 0.3485 0.9893 0.9893 0.9937 0.9937 1.6445 1.6445 2.9933 2.9933 3.2839 3.2839 3.2975 3.2975 4.8979 4.8979 5.5404 5.5404 5.5483 5.5483 5.6627 5.6627 6.0137 6.0137 7.1359 7.1359 7.1488 7.1488 7.1510 7.1510 7.1558 7.1558 10.9542 10.9542 12.0798 12.0798 12.0808 12.0808 13.1383 13.1383 13.3204 13.3204 k = 0.1250 0.0867 0.0665 ( 3975 PWs) bands (ev): -7.0406 -7.0406 -4.1209 -4.1209 -2.4248 -2.4248 -2.4236 -2.4236 -2.3087 -2.3087 -1.3588 -1.3588 0.3324 0.3324 0.3362 0.3362 1.0145 1.0145 1.0194 1.0194 1.6758 1.6758 2.9147 2.9147 3.2113 3.2113 3.2247 3.2247 4.7697 4.7697 5.5137 5.5137 5.5218 5.5218 5.6485 5.6485 6.0544 6.0544 7.1511 7.1511 7.1692 7.1692 7.2223 7.2223 7.2229 7.2229 11.0424 11.0424 12.0821 12.0821 12.0830 12.0830 13.1001 13.1001 13.3093 13.3093 k = 0.1125 0.0781 0.0599 ( 3975 PWs) bands (ev): -7.0564 -7.0564 -4.1063 -4.1063 -2.4152 -2.4152 -2.4139 -2.4139 -2.3030 -2.3030 -1.3104 -1.3104 0.3166 0.3166 0.3200 0.3200 1.0464 1.0464 1.0517 1.0517 1.7096 1.7096 2.8430 2.8430 3.1407 3.1407 3.1539 3.1539 4.6461 4.6461 5.4895 5.4895 5.4979 5.4979 5.6355 5.6355 6.0905 6.0905 7.1644 7.1644 7.1826 7.1826 7.2893 7.2893 7.2899 7.2899 11.1361 11.1361 12.0854 12.0854 12.0863 12.0863 13.0445 13.0445 13.2972 13.2972 k = 0.1000 0.0694 0.0532 ( 3975 PWs) bands (ev): -7.0706 -7.0706 -4.0929 -4.0929 -2.4062 -2.4062 -2.4049 -2.4049 -2.2987 -2.2987 -1.2650 -1.2650 0.2987 0.2987 0.3017 0.3017 1.0824 1.0824 1.0880 1.0880 1.7447 1.7447 2.7789 2.7789 3.0729 3.0729 3.0859 3.0859 4.5282 4.5282 5.4680 5.4680 5.4765 5.4765 5.6238 5.6238 6.1223 6.1223 7.1765 7.1765 7.1946 7.1946 7.3505 7.3505 7.3511 7.3511 11.2348 11.2348 12.0895 12.0895 12.0903 12.0903 12.9748 12.9748 13.2845 13.2845 k = 0.0875 0.0607 0.0466 ( 3963 PWs) bands (ev): -7.0832 -7.0832 -4.0809 -4.0809 -2.3980 -2.3980 -2.3967 -2.3967 -2.2954 -2.2954 -1.2231 -1.2231 0.2802 0.2802 0.2830 0.2830 1.1205 1.1205 1.1264 1.1264 1.7797 1.7797 2.7233 2.7233 3.0088 3.0088 3.0216 3.0216 4.4174 4.4174 5.4490 5.4490 5.4577 5.4577 5.6133 5.6133 6.1499 6.1499 7.1873 7.1873 7.2054 7.2054 7.4055 7.4055 7.4062 7.4062 11.3377 11.3377 12.0941 12.0941 12.0950 12.0950 12.8938 12.8938 13.2717 13.2717 k = 0.0750 0.0520 0.0399 ( 3966 PWs) bands (ev): -7.0941 -7.0941 -4.0704 -4.0704 -2.3906 -2.3906 -2.3893 -2.3893 -2.2931 -2.2931 -1.1853 -1.1853 0.2624 0.2624 0.2650 0.2650 1.1585 1.1585 1.1646 1.1646 1.8128 1.8128 2.6768 2.6768 2.9493 2.9493 2.9621 2.9621 4.3151 4.3151 5.4326 5.4326 5.4414 5.4414 5.6042 5.6042 6.1734 6.1734 7.1967 7.1967 7.2148 7.2148 7.4539 7.4539 7.4546 7.4546 11.4442 11.4442 12.0991 12.0991 12.0999 12.0999 12.8040 12.8040 13.2592 13.2592 k = 0.0625 0.0434 0.0333 ( 3960 PWs) bands (ev): -7.1034 -7.1034 -4.0613 -4.0613 -2.3842 -2.3842 -2.3829 -2.3829 -2.2916 -2.2916 -1.1522 -1.1522 0.2461 0.2461 0.2486 0.2486 1.1949 1.1949 1.2011 1.2011 1.8427 1.8427 2.6400 2.6400 2.8957 2.8957 2.9084 2.9084 4.2231 4.2231 5.4188 5.4188 5.4276 5.4276 5.5964 5.5964 6.1930 6.1930 7.2047 7.2047 7.2228 7.2228 7.4955 7.4955 7.4962 7.4962 11.5536 11.5536 12.1040 12.1040 12.1047 12.1047 12.7073 12.7073 13.2476 13.2476 k = 0.0500 0.0347 0.0266 ( 3951 PWs) bands (ev): -7.1110 -7.1110 -4.0538 -4.0538 -2.3788 -2.3788 -2.3775 -2.3775 -2.2906 -2.2906 -1.1242 -1.1242 0.2320 0.2320 0.2344 0.2344 1.2277 1.2277 1.2340 1.2340 1.8680 1.8680 2.6126 2.6126 2.8493 2.8493 2.8618 2.8618 4.1434 4.1434 5.4074 5.4074 5.4164 5.4164 5.5900 5.5900 6.2088 6.2088 7.2114 7.2114 7.2295 7.2295 7.5299 7.5299 7.5306 7.5306 11.6649 11.6649 12.1086 12.1086 12.1093 12.1093 12.6056 12.6056 13.2372 13.2372 k = 0.0375 0.0260 0.0200 ( 3945 PWs) bands (ev): -7.1170 -7.1170 -4.0479 -4.0479 -2.3745 -2.3745 -2.3732 -2.3732 -2.2900 -2.2900 -1.1018 -1.1018 0.2206 0.2206 0.2229 0.2229 1.2554 1.2554 1.2617 1.2617 1.8878 1.8878 2.5938 2.5938 2.8112 2.8112 2.8237 2.8237 4.0781 4.0781 5.3987 5.3987 5.4077 5.4077 5.5850 5.5850 6.2210 6.2210 7.2165 7.2165 7.2347 7.2347 7.5568 7.5568 7.5576 7.5576 11.7768 11.7768 12.1126 12.1126 12.1132 12.1132 12.5006 12.5006 13.2287 13.2287 k = 0.0250 0.0173 0.0133 ( 3930 PWs) bands (ev): -7.1212 -7.1212 -4.0436 -4.0436 -2.3714 -2.3714 -2.3701 -2.3701 -2.2896 -2.2896 -1.0855 -1.0855 0.2123 0.2123 0.2145 0.2145 1.2764 1.2764 1.2828 1.2828 1.9018 1.9018 2.5824 2.5824 2.7829 2.7829 2.7954 2.7954 4.0294 4.0294 5.3924 5.3924 5.4015 5.4015 5.5814 5.5814 6.2296 6.2296 7.2203 7.2203 7.2384 7.2384 7.5763 7.5763 7.5771 7.5771 11.8867 11.8867 12.1157 12.1157 12.1163 12.1163 12.3954 12.3954 13.2223 13.2223 k = 0.0125 0.0087 0.0067 ( 3930 PWs) bands (ev): -7.1238 -7.1238 -4.0411 -4.0411 -2.3696 -2.3696 -2.3682 -2.3682 -2.2895 -2.2895 -1.0756 -1.0756 0.2072 0.2072 0.2094 0.2094 1.2896 1.2896 1.2960 1.2960 1.9100 1.9100 2.5765 2.5765 2.7654 2.7654 2.7779 2.7779 3.9993 3.9993 5.3887 5.3887 5.3978 5.3978 5.5792 5.5792 6.2348 6.2348 7.2225 7.2225 7.2406 7.2406 7.5880 7.5880 7.5888 7.5888 11.9869 11.9869 12.1176 12.1176 12.1182 12.1182 12.2980 12.2980 13.2183 13.2183 k = 0.0000 0.0000 0.0000 ( 3927 PWs) bands (ev): -7.1247 -7.1247 -4.0402 -4.0402 -2.3689 -2.3689 -2.3676 -2.3676 -2.2894 -2.2894 -1.0723 -1.0723 0.2055 0.2055 0.2076 0.2076 1.2941 1.2941 1.3005 1.3005 1.9127 1.9127 2.5747 2.5747 2.7595 2.7595 2.7720 2.7720 3.9891 3.9891 5.3874 5.3874 5.3966 5.3966 5.5785 5.5785 6.2365 6.2365 7.2232 7.2232 7.2414 7.2414 7.5919 7.5919 7.5927 7.5927 12.0401 12.0401 12.1183 12.1183 12.1188 12.1188 12.2457 12.2457 13.2169 13.2169 k = 0.0000 0.0000 0.0000 ( 3927 PWs) bands (ev): -7.1247 -7.1247 -4.0402 -4.0402 -2.3689 -2.3689 -2.3676 -2.3676 -2.2894 -2.2894 -1.0723 -1.0723 0.2055 0.2055 0.2076 0.2076 1.2941 1.2941 1.3005 1.3005 1.9127 1.9127 2.5747 2.5747 2.7595 2.7595 2.7720 2.7720 3.9891 3.9891 5.3874 5.3874 5.3966 5.3966 5.5785 5.5785 6.2365 6.2365 7.2232 7.2232 7.2414 7.2414 7.5919 7.5919 7.5927 7.5927 12.0401 12.0401 12.1183 12.1183 12.1188 12.1188 12.2457 12.2457 13.2169 13.2169 k = 0.0095-0.0035-0.0132 ( 3935 PWs) bands (ev): -7.1237 -7.1237 -4.0440 -4.0440 -2.3692 -2.3692 -2.3648 -2.3648 -2.2907 -2.2907 -1.0750 -1.0750 0.2080 0.2080 0.2105 0.2105 1.2942 1.2942 1.3016 1.3016 1.9130 1.9130 2.5428 2.5428 2.7678 2.7678 2.8033 2.8033 3.9912 3.9912 5.3765 5.3765 5.3924 5.3924 5.5742 5.5742 6.2463 6.2463 7.2203 7.2203 7.2390 7.2390 7.5901 7.5901 7.5920 7.5920 12.0395 12.0395 12.1126 12.1126 12.1234 12.1234 12.2521 12.2521 13.2191 13.2191 k = 0.0189-0.0071-0.0263 ( 3935 PWs) bands (ev): -7.1208 -7.1208 -4.0552 -4.0552 -2.3721 -2.3721 -2.3549 -2.3549 -2.2939 -2.2939 -1.0829 -1.0829 0.2144 0.2144 0.2198 0.2198 1.2916 1.2916 1.3079 1.3079 1.9138 1.9138 2.4804 2.4804 2.7776 2.7776 2.8791 2.8791 3.9974 3.9974 5.3371 5.3371 5.3884 5.3884 5.5619 5.5619 6.2739 6.2739 7.2089 7.2089 7.2343 7.2343 7.5841 7.5841 7.5909 7.5909 12.0377 12.0377 12.0976 12.0976 12.1377 12.1377 12.2686 12.2686 13.2255 13.2255 k = 0.0284-0.0106-0.0395 ( 3929 PWs) bands (ev): -7.1160 -7.1160 -4.0736 -4.0736 -2.3791 -2.3791 -2.3385 -2.3385 -2.2970 -2.2970 -1.0959 -1.0959 0.2246 0.2246 0.2357 0.2357 1.2855 1.2855 1.3199 1.3199 1.9150 1.9150 2.4144 2.4144 2.7929 2.7929 2.9689 2.9689 4.0077 4.0077 5.2746 5.2746 5.3832 5.3832 5.5427 5.5427 6.3145 6.3145 7.1861 7.1861 7.2298 7.2298 7.5740 7.5740 7.5892 7.5892 12.0350 12.0350 12.0783 12.0783 12.1614 12.1614 12.2904 12.2904 13.2350 13.2350 k = 0.0378-0.0141-0.0526 ( 3931 PWs) bands (ev): -7.1093 -7.1093 -4.0985 -4.0985 -2.3922 -2.3922 -2.3165 -2.3165 -2.2976 -2.2976 -1.1137 -1.1137 0.2383 0.2383 0.2572 0.2572 1.2763 1.2763 1.3371 1.3371 1.9164 1.9164 2.3522 2.3522 2.8138 2.8138 3.0650 3.0650 4.0221 4.0221 5.1949 5.1949 5.3763 5.3763 5.5176 5.5176 6.3630 6.3630 7.1529 7.1529 7.2241 7.2241 7.5599 7.5599 7.5870 7.5870 12.0315 12.0315 12.0578 12.0578 12.1940 12.1940 12.3146 12.3146 13.2462 13.2462 k = 0.0473-0.0177-0.0658 ( 3921 PWs) bands (ev): -7.1006 -7.1006 -4.1293 -4.1293 -2.4125 -2.4125 -2.2944 -2.2944 -2.2894 -2.2894 -1.1358 -1.1358 0.2555 0.2555 0.2839 0.2839 1.2643 1.2643 1.3593 1.3593 1.9178 1.9178 2.2969 2.2969 2.8405 2.8405 3.1646 3.1646 4.0406 4.0406 5.1027 5.1027 5.3677 5.3677 5.4871 5.4871 6.4153 6.4153 7.1100 7.1100 7.2159 7.2159 7.5420 7.5420 7.5843 7.5843 12.0276 12.0276 12.0376 12.0376 12.2352 12.2352 12.3398 12.3398 13.2576 13.2576 k = 0.0567-0.0212-0.0789 ( 3923 PWs) bands (ev): -7.0901 -7.0901 -4.1653 -4.1653 -2.4396 -2.4396 -2.2873 -2.2873 -2.2581 -2.2581 -1.1618 -1.1618 0.2756 0.2756 0.3149 0.3149 1.2493 1.2493 1.3864 1.3864 1.9189 1.9189 2.2502 2.2502 2.8726 2.8726 3.2662 3.2662 4.0632 4.0632 5.0016 5.0016 5.3574 5.3574 5.4519 5.4519 6.4685 6.4685 7.0581 7.0581 7.2041 7.2041 7.5203 7.5203 7.5811 7.5811 12.0184 12.0184 12.0238 12.0238 12.2840 12.2840 12.3652 12.3652 13.2679 13.2679 k = 0.0662-0.0247-0.0921 ( 3933 PWs) bands (ev): -7.0777 -7.0777 -4.2057 -4.2057 -2.4725 -2.4725 -2.2768 -2.2768 -2.2234 -2.2234 -1.1913 -1.1913 0.2981 0.2981 0.3496 0.3496 1.2319 1.2319 1.4182 1.4182 1.9195 1.9195 2.2129 2.2129 2.9100 2.9100 3.3688 3.3688 4.0897 4.0897 4.8949 4.8949 5.3457 5.3457 5.4128 5.4128 6.5204 6.5204 6.9976 6.9976 7.1879 7.1879 7.4949 7.4949 7.5774 7.5774 12.0005 12.0005 12.0200 12.0200 12.3397 12.3397 12.3904 12.3904 13.2757 13.2757 k = 0.0756-0.0283-0.1053 ( 3937 PWs) bands (ev): -7.0635 -7.0635 -4.2497 -4.2497 -2.5101 -2.5101 -2.2635 -2.2635 -2.1861 -2.1861 -1.2238 -1.2238 0.3221 0.3221 0.3874 0.3874 1.2125 1.2125 1.4547 1.4547 1.9198 1.9198 2.1855 2.1855 2.9524 2.9524 3.4708 3.4708 4.1202 4.1202 4.7851 4.7851 5.3326 5.3326 5.3705 5.3705 6.5697 6.5697 6.9292 6.9292 7.1669 7.1669 7.4660 7.4660 7.5732 7.5732 11.9839 11.9839 12.0167 12.0167 12.4010 12.4010 12.4156 12.4156 13.2794 13.2794 k = 0.0851-0.0318-0.1184 ( 3933 PWs) bands (ev): -7.0474 -7.0474 -4.2968 -4.2968 -2.5518 -2.5518 -2.2478 -2.2478 -2.1468 -2.1468 -1.2590 -1.2590 0.3466 0.3466 0.4275 0.4275 1.1926 1.1926 1.4956 1.4956 1.9201 1.9201 2.1676 2.1676 2.9996 2.9996 3.5704 3.5704 4.1545 4.1545 4.6756 4.6756 5.3183 5.3183 5.3258 5.3258 6.6149 6.6149 6.8534 6.8534 7.1408 7.1408 7.4337 7.4337 7.5682 7.5682 11.9681 11.9681 12.0139 12.0139 12.4403 12.4403 12.4668 12.4668 13.2778 13.2778 k = 0.0945-0.0353-0.1316 ( 3939 PWs) bands (ev): -7.0295 -7.0295 -4.3461 -4.3461 -2.5967 -2.5967 -2.2298 -2.2298 -2.1064 -2.1064 -1.2963 -1.2963 0.3701 0.3701 0.4696 0.4696 1.1737 1.1737 1.5407 1.5407 1.9212 1.9212 2.1581 2.1581 3.0512 3.0512 3.6640 3.6640 4.1924 4.1924 4.5707 4.5707 5.2786 5.2786 5.3036 5.3036 6.6549 6.6549 6.7708 6.7708 7.1098 7.1098 7.3982 7.3982 7.5625 7.5625 11.9526 11.9526 12.0116 12.0116 12.4652 12.4652 12.5351 12.5351 13.2695 13.2695 k = 0.1040-0.0388-0.1447 ( 3942 PWs) bands (ev): -7.0098 -7.0098 -4.3973 -4.3973 -2.6444 -2.6444 -2.2096 -2.2096 -2.0656 -2.0656 -1.3355 -1.3355 0.3909 0.3909 0.5131 0.5131 1.1581 1.1581 1.5896 1.5896 1.9239 1.9239 2.1556 2.1556 3.1072 3.1072 3.7454 3.7454 4.2338 4.2338 4.4776 4.4776 5.2305 5.2305 5.2881 5.2881 6.6790 6.6790 6.6913 6.6913 7.0746 7.0746 7.3596 7.3596 7.5559 7.5559 11.9367 11.9367 12.0095 12.0095 12.4904 12.4904 12.6044 12.6044 13.2536 13.2536 k = 0.1134-0.0424-0.1579 ( 3936 PWs) bands (ev): -6.9884 -6.9884 -4.4497 -4.4497 -2.6943 -2.6943 -2.1876 -2.1876 -2.0248 -2.0248 -1.3761 -1.3761 0.4072 0.4072 0.5578 0.5578 1.1485 1.1485 1.6421 1.6421 1.9290 1.9290 2.1585 2.1585 3.1672 3.1672 3.8023 3.8023 4.2784 4.2784 4.4091 4.4091 5.1814 5.1814 5.2723 5.2723 6.5870 6.5870 6.7138 6.7138 7.0367 7.0367 7.3181 7.3181 7.5485 7.5485 11.9194 11.9194 12.0073 12.0073 12.5160 12.5160 12.6727 12.6727 13.2297 13.2297 k = 0.1229-0.0459-0.1711 ( 3932 PWs) bands (ev): -6.9653 -6.9653 -4.5030 -4.5030 -2.7460 -2.7460 -2.1636 -2.1636 -1.9848 -1.9848 -1.4178 -1.4178 0.4170 0.4170 0.6034 0.6034 1.1472 1.1472 1.6977 1.6977 1.9368 1.9368 2.1655 2.1655 3.2310 3.2310 3.8176 3.8176 4.3259 4.3259 4.3835 4.3835 5.1321 5.1321 5.2566 5.2566 6.4876 6.4876 6.7270 6.7270 6.9986 6.9986 7.2739 7.2739 7.5404 7.5404 11.9000 11.9000 12.0043 12.0043 12.5422 12.5422 12.7385 12.7385 13.1979 13.1979 k = 0.1324-0.0494-0.1842 ( 3938 PWs) bands (ev): -6.9405 -6.9405 -4.5566 -4.5566 -2.7990 -2.7990 -2.1380 -2.1380 -1.9460 -1.9460 -1.4602 -1.4602 0.4190 0.4190 0.6497 0.6497 1.1562 1.1562 1.7558 1.7558 1.9476 1.9476 2.1752 2.1752 3.2985 3.2985 3.7836 3.7836 4.3757 4.3757 4.4091 4.4091 5.0828 5.0828 5.2415 5.2415 6.3839 6.3839 6.7242 6.7242 6.9645 6.9645 7.2272 7.2272 7.5318 7.5318 11.8775 11.8775 12.0001 12.0001 12.5688 12.5688 12.8006 12.8006 13.1591 13.1591 k = 0.1418-0.0530-0.1974 ( 3934 PWs) bands (ev): -6.9142 -6.9142 -4.6103 -4.6103 -2.8530 -2.8530 -2.1109 -2.1109 -1.9089 -1.9089 -1.5029 -1.5029 0.4129 0.4129 0.6967 0.6967 1.1763 1.1763 1.8160 1.8160 1.9615 1.9615 2.1866 2.1866 3.3695 3.3695 3.7138 3.7138 4.4273 4.4273 4.4735 4.4735 5.0341 5.0341 5.2275 5.2275 6.2766 6.2766 6.7012 6.7012 6.9385 6.9385 7.1782 7.1782 7.5229 7.5229 11.8513 11.8513 11.9938 11.9938 12.5950 12.5950 12.8584 12.8584 13.1152 13.1152 k = 0.1513-0.0565-0.2105 ( 3936 PWs) bands (ev): -6.8863 -6.8863 -4.6636 -4.6636 -2.9077 -2.9077 -2.0826 -2.0826 -1.8741 -1.8741 -1.5453 -1.5453 0.3994 0.3994 0.7442 0.7442 1.2072 1.2072 1.8777 1.8777 1.9781 1.9781 2.1986 2.1986 3.4438 3.4438 3.6264 3.6264 4.4800 4.4800 4.5595 4.5595 4.9863 4.9863 5.2152 5.2152 6.1664 6.1664 6.6576 6.6576 6.9207 6.9207 7.1271 7.1271 7.5139 7.5139 11.8208 11.8208 11.9847 11.9847 12.6187 12.6187 12.9123 12.9123 13.0693 13.0693 k = 0.1607-0.0600-0.2237 ( 3942 PWs) bands (ev): -6.8569 -6.8569 -4.7164 -4.7164 -2.9628 -2.9628 -2.0535 -2.0535 -1.8422 -1.8422 -1.5870 -1.5870 0.3800 0.3800 0.7924 0.7924 1.2475 1.2475 1.9403 1.9403 1.9971 1.9971 2.2101 2.2101 3.5204 3.5204 3.5345 3.5345 4.5326 4.5326 4.6565 4.6565 4.9397 4.9397 5.2054 5.2054 6.0542 6.0542 6.5975 6.5975 6.9072 6.9072 7.0741 7.0741 7.5051 7.5051 11.7860 11.7860 11.9725 11.9725 12.6355 12.6355 12.9632 12.9632 13.0269 13.0269 k = 0.1702-0.0636-0.2368 ( 3936 PWs) bands (ev): -6.8262 -6.8262 -4.7683 -4.7683 -3.0180 -3.0180 -2.0244 -2.0244 -1.8134 -1.8134 -1.6269 -1.6269 0.3566 0.3566 0.8411 0.8411 1.2954 1.2954 2.0028 2.0028 2.0184 2.0184 2.2202 2.2202 3.4424 3.4424 3.6019 3.6019 4.5838 4.5838 4.7584 4.7584 4.8952 4.8952 5.1989 5.1989 5.9408 5.9408 6.5256 6.5256 6.8935 6.8935 7.0196 7.0196 7.4964 7.4964 11.7469 11.7469 11.9566 11.9566 12.6379 12.6379 12.9963 12.9963 13.0130 13.0130 k = 0.1796-0.0671-0.2500 ( 3936 PWs) bands (ev): -6.7942 -6.7942 -4.8190 -4.8190 -3.0731 -3.0731 -1.9967 -1.9967 -1.7885 -1.7885 -1.6635 -1.6635 0.3311 0.3311 0.8904 0.8904 1.3488 1.3488 2.0385 2.0385 2.0668 2.0668 2.2283 2.2283 3.3584 3.3584 3.6853 3.6853 4.6319 4.6319 4.8435 4.8435 4.8716 4.8716 5.1967 5.1967 5.8274 5.8274 6.4449 6.4449 6.8770 6.8770 6.9637 6.9637 7.4879 7.4879 11.7039 11.7039 11.9371 11.9371 12.6174 12.6174 12.9873 12.9873 13.0623 13.0623 k = 0.1891-0.0706-0.2632 ( 3934 PWs) bands (ev): -6.7611 -6.7611 -4.8683 -4.8683 -3.1279 -3.1279 -1.9728 -1.9728 -1.7678 -1.7678 -1.6941 -1.6941 0.3052 0.3052 0.9404 0.9404 1.4054 1.4054 2.0588 2.0588 2.1285 2.1285 2.2344 2.2344 3.2853 3.2853 3.7714 3.7714 4.6750 4.6750 4.8087 4.8087 4.9708 4.9708 5.1993 5.1993 5.7158 5.7158 6.3576 6.3576 6.8564 6.8564 6.9068 6.9068 7.4795 7.4795 11.6576 11.6576 11.9142 11.9142 12.5723 12.5723 13.0019 13.0019 13.1133 13.1133 k = 0.1985-0.0742-0.2763 ( 3936 PWs) bands (ev): -6.7270 -6.7270 -4.9159 -4.9159 -3.1822 -3.1822 -1.9572 -1.9572 -1.7519 -1.7519 -1.7143 -1.7143 0.2803 0.2803 0.9912 0.9912 1.4630 1.4630 2.0740 2.0740 2.1890 2.1890 2.2408 2.2408 3.2267 3.2267 3.8600 3.8600 4.7109 4.7109 4.7704 4.7704 5.0751 5.0751 5.2060 5.2060 5.6093 5.6093 6.2647 6.2647 6.8310 6.8310 6.8492 6.8492 7.4709 7.4709 11.6088 11.6088 11.8887 11.8887 12.5081 12.5081 13.0349 13.0349 13.1668 13.1668 k = 0.2080-0.0777-0.2895 ( 3930 PWs) bands (ev): -6.6920 -6.6920 -4.9616 -4.9616 -3.2358 -3.2358 -1.9550 -1.9550 -1.7411 -1.7411 -1.7188 -1.7188 0.2576 0.2576 1.0428 1.0428 1.5190 1.5190 2.0792 2.0792 2.2471 2.2471 2.2523 2.2523 3.1851 3.1851 3.9509 3.9509 4.7339 4.7339 4.7387 4.7387 5.1779 5.1779 5.2118 5.2118 5.5148 5.5148 6.1674 6.1674 6.7913 6.7913 6.8009 6.8009 7.4619 7.4619 11.5582 11.5582 11.8612 11.8612 12.4314 12.4314 13.0800 13.0800 13.2234 13.2234 k = 0.2174-0.0812-0.3026 ( 3930 PWs) bands (ev): -6.6563 -6.6563 -5.0050 -5.0050 -3.2886 -3.2886 -1.9681 -1.9681 -1.7360 -1.7360 -1.7056 -1.7056 0.2379 0.2379 1.0951 1.0951 1.5700 1.5700 2.0713 2.0713 2.2724 2.2724 2.3035 2.3035 3.1620 3.1620 4.0436 4.0436 4.7018 4.7018 4.7546 4.7546 5.2018 5.2018 5.2787 5.2787 5.4482 5.4482 6.0664 6.0664 6.7336 6.7336 6.7663 6.7663 7.4523 7.4523 11.5067 11.5067 11.8329 11.8329 12.3469 12.3469 13.1326 13.1326 13.2832 13.2832 k = 0.2269-0.0848-0.3158 ( 3930 PWs) bands (ev): -6.6202 -6.6202 -5.0460 -5.0460 -3.3405 -3.3405 -1.9927 -1.9927 -1.7368 -1.7368 -1.6783 -1.6783 0.2220 0.2220 1.1484 1.1484 1.6116 1.6116 2.0542 2.0542 2.3028 2.3028 2.3562 2.3562 3.1572 3.1572 4.1375 4.1375 4.6725 4.6725 4.7593 4.7593 5.1598 5.1598 5.3752 5.3752 5.4286 5.4286 5.9626 5.9626 6.6768 6.6768 6.7274 6.7274 7.4417 7.4417 11.4554 11.4554 11.8047 11.8047 12.2576 12.2576 13.1895 13.1895 13.3462 13.3462 k = 0.2364-0.0883-0.3289 ( 3942 PWs) bands (ev): -6.5839 -6.5839 -5.0842 -5.0842 -3.3914 -3.3914 -2.0242 -2.0242 -1.7437 -1.7437 -1.6416 -1.6416 0.2101 0.2101 1.2025 1.2025 1.6373 1.6373 2.0371 2.0371 2.3411 2.3411 2.4053 2.4053 3.1695 3.1695 4.2318 4.2318 4.6468 4.6468 4.7496 4.7496 5.0966 5.0966 5.4468 5.4468 5.4667 5.4667 5.8575 5.8575 6.6216 6.6216 6.6847 6.6847 7.4301 7.4301 11.4051 11.4051 11.7778 11.7778 12.1653 12.1653 13.2487 13.2487 13.4116 13.4116 k = 0.2458-0.0918-0.3421 ( 3942 PWs) bands (ev): -6.5476 -6.5476 -5.1194 -5.1194 -3.4411 -3.4411 -2.0591 -2.0591 -1.7569 -1.7569 -1.5988 -1.5988 0.2024 0.2024 1.2576 1.2576 1.6409 1.6409 2.0303 2.0303 2.3851 2.3851 2.4499 2.4499 3.1967 3.1967 4.3250 4.3250 4.6253 4.6253 4.7212 4.7212 5.0381 5.0381 5.4832 5.4832 5.5463 5.5463 5.7569 5.7569 6.5692 6.5692 6.6387 6.6387 7.4173 7.4173 11.3567 11.3567 11.7532 11.7532 12.0714 12.0714 13.3078 13.3078 13.4784 13.4784 k = 0.2553-0.0953-0.3553 ( 3942 PWs) bands (ev): -6.5118 -6.5118 -5.1510 -5.1510 -3.4895 -3.4895 -2.0955 -2.0955 -1.7763 -1.7763 -1.5519 -1.5519 0.1988 0.1988 1.3136 1.3136 1.6205 1.6205 2.0392 2.0392 2.4334 2.4334 2.4897 2.4897 3.2366 3.2366 4.4128 4.4128 4.6082 4.6082 4.6735 4.6735 4.9995 4.9995 5.5250 5.5250 5.5724 5.5724 5.7023 5.7023 6.5210 6.5210 6.5899 6.5899 7.4035 7.4035 11.3111 11.3111 11.7318 11.7318 11.9768 11.9768 13.3640 13.3640 13.5444 13.5444 k = 0.2647-0.0989-0.3684 ( 3942 PWs) bands (ev): -6.4767 -6.4767 -5.1788 -5.1788 -3.5366 -3.5366 -2.1325 -2.1325 -1.8020 -1.8020 -1.5017 -1.5017 0.1988 0.1988 1.3706 1.3706 1.5812 1.5812 2.0614 2.0614 2.4849 2.4849 2.5238 2.5238 3.2871 3.2871 4.4775 4.4775 4.5961 4.5961 4.6265 4.6265 4.9838 4.9838 5.4904 5.4904 5.5658 5.5658 5.7478 5.7478 6.4787 6.4787 6.5387 6.5387 7.3888 7.3888 11.2691 11.2691 11.7145 11.7145 11.8825 11.8825 13.4114 13.4114 13.6028 13.6028 k = 0.2742-0.1024-0.3816 ( 3942 PWs) bands (ev): -6.4429 -6.4429 -5.2023 -5.2023 -3.5823 -3.5823 -2.1693 -2.1693 -1.8336 -1.8336 -1.4488 -1.4488 0.2018 0.2018 1.4284 1.4284 1.5312 1.5312 2.0916 2.0916 2.5388 2.5388 2.5518 2.5518 3.3463 3.3463 4.4597 4.4597 4.5891 4.5891 4.6452 4.6452 4.9881 4.9881 5.3807 5.3807 5.6008 5.6008 5.8124 5.8124 6.4448 6.4448 6.4859 6.4859 7.3734 7.3734 11.2313 11.2313 11.7019 11.7019 11.7893 11.7893 13.4373 13.4373 13.6043 13.6043 k = 0.2836-0.1059-0.3947 ( 3940 PWs) bands (ev): -6.4106 -6.4106 -5.2212 -5.2212 -3.6265 -3.6265 -2.2056 -2.2056 -1.8709 -1.8709 -1.3938 -1.3938 0.2068 0.2068 1.4772 1.4772 1.4873 1.4873 2.1252 2.1252 2.5726 2.5726 2.5946 2.5946 3.4123 3.4123 4.3842 4.3842 4.5878 4.5878 4.7075 4.7075 5.0110 5.0110 5.2655 5.2655 5.6258 5.6258 5.8729 5.8729 6.4217 6.4217 6.4322 6.4322 7.3577 7.3577 11.1986 11.1986 11.6945 11.6945 11.6981 11.6981 13.4315 13.4315 13.6010 13.6010 k = 0.2931-0.1095-0.4079 ( 3926 PWs) bands (ev): -6.3805 -6.3805 -5.2350 -5.2350 -3.6691 -3.6691 -2.2411 -2.2411 -1.9135 -1.9135 -1.3367 -1.3367 0.2129 0.2129 1.4244 1.4244 1.5468 1.5468 2.1596 2.1596 2.5861 2.5861 2.6516 2.6516 3.4835 3.4835 4.2979 4.2979 4.5928 4.5928 4.7666 4.7666 5.0537 5.0537 5.1483 5.1483 5.6379 5.6379 5.9248 5.9248 6.3788 6.3788 6.4116 6.4116 7.3422 7.3422 11.1714 11.1714 11.6089 11.6089 11.6934 11.6934 13.4053 13.4053 13.5591 13.5591 k = 0.3025-0.1130-0.4211 ( 3926 PWs) bands (ev): -6.3529 -6.3529 -5.2432 -5.2432 -3.7102 -3.7102 -2.2756 -2.2756 -1.9609 -1.9609 -1.2780 -1.2780 0.2186 0.2186 1.3760 1.3760 1.6072 1.6072 2.1932 2.1932 2.5913 2.5913 2.7094 2.7094 3.5581 3.5581 4.2113 4.2113 4.6043 4.6043 4.8135 4.8135 5.0298 5.0298 5.1156 5.1156 5.6354 5.6354 5.9651 5.9651 6.3275 6.3275 6.4152 6.4152 7.3275 7.3275 11.1504 11.1504 11.5231 11.5231 11.6981 11.6981 13.3718 13.3718 13.5141 13.5141 k = 0.3120-0.1165-0.4342 ( 3932 PWs) bands (ev): -6.3282 -6.3282 -5.2456 -5.2456 -3.7496 -3.7496 -2.3090 -2.3090 -2.0128 -2.0128 -1.2176 -1.2176 0.2226 0.2226 1.3350 1.3350 1.6684 1.6684 2.2253 2.2253 2.5877 2.5877 2.7676 2.7676 3.6347 3.6347 4.1280 4.1280 4.6227 4.6227 4.8499 4.8499 4.9117 4.9117 5.1910 5.1910 5.6187 5.6187 5.9906 5.9906 6.2811 6.2811 6.4316 6.4316 7.3139 7.3139 11.1359 11.1359 11.4411 11.4411 11.7091 11.7091 13.3361 13.3361 13.4690 13.4690 k = 0.3214-0.1201-0.4474 ( 3934 PWs) bands (ev): -6.3068 -6.3068 -5.2419 -5.2419 -3.7873 -3.7873 -2.3412 -2.3412 -2.0687 -2.0687 -1.1559 -1.1559 0.2236 0.2236 1.3034 1.3034 1.7302 1.7302 2.2556 2.2556 2.5749 2.5749 2.8261 2.8261 3.7118 3.7118 4.0497 4.0497 4.6475 4.6475 4.7929 4.7929 4.8820 4.8820 5.2740 5.2740 5.5901 5.5901 5.9972 5.9972 6.2433 6.2433 6.4585 6.4585 7.3022 7.3022 11.1282 11.1282 11.3636 11.3636 11.7263 11.7263 13.3001 13.3001 13.4252 13.4252 k = 0.3309-0.1236-0.4605 ( 3930 PWs) bands (ev): -6.2889 -6.2889 -5.2320 -5.2320 -3.8232 -3.8232 -2.3720 -2.3720 -2.1280 -2.1280 -1.0930 -1.0930 0.2203 0.2203 1.2828 1.2828 1.7925 1.7925 2.2836 2.2836 2.5527 2.5527 2.8845 2.8845 3.7879 3.7879 3.9774 3.9774 4.6587 4.6587 4.6969 4.6969 4.9107 4.9107 5.3588 5.3588 5.5534 5.5534 5.9829 5.9829 6.2163 6.2163 6.4929 6.4929 7.2926 7.2926 11.1275 11.1275 11.2915 11.2915 11.7496 11.7496 13.2647 13.2647 13.3832 13.3832 k = 0.3403-0.1271-0.4737 ( 3934 PWs) bands (ev): -6.2745 -6.2745 -5.2159 -5.2159 -3.8574 -3.8574 -2.4015 -2.4015 -2.1902 -2.1902 -1.0289 -1.0289 0.2122 0.2122 1.2742 1.2742 1.8553 1.8553 2.3094 2.3094 2.5213 2.5213 2.9425 2.9425 3.8614 3.8614 3.9120 3.9120 4.5537 4.5537 4.7250 4.7250 4.9394 4.9394 5.4332 5.4332 5.5203 5.5203 5.9507 5.9507 6.1977 6.1977 6.5320 6.5320 7.2855 7.2855 11.1328 11.1328 11.2265 11.2265 11.7787 11.7787 13.2300 13.2300 13.3434 13.3434 k = 0.3498-0.1307-0.4868 ( 3932 PWs) bands (ev): -6.2636 -6.2636 -5.1939 -5.1939 -3.8898 -3.8898 -2.4295 -2.4295 -2.2550 -2.2550 -0.9641 -0.9641 0.1990 0.1990 1.2779 1.2779 1.9183 1.9183 2.3329 2.3329 2.4811 2.4811 2.9999 2.9999 3.8517 3.8517 3.9327 3.9327 4.4403 4.4403 4.7700 4.7700 4.9690 4.9690 5.4344 5.4344 5.5540 5.5540 5.9075 5.9075 6.1815 6.1815 6.5734 6.5734 7.2808 7.2808 11.1339 11.1339 11.1792 11.1792 11.8130 11.8130 13.1963 13.1963 13.3064 13.3064 k = 0.3593-0.1342-0.5000 ( 3934 PWs) bands (ev): -6.2559 -6.2559 -5.1664 -5.1664 -3.9203 -3.9203 -2.4560 -2.4560 -2.3217 -2.3217 -0.8986 -0.8986 0.1810 0.1810 1.2935 1.2935 1.9813 1.9813 2.3542 2.3542 2.4330 2.4330 3.0562 3.0562 3.7991 3.7991 3.9964 3.9964 4.3317 4.3317 4.8201 4.8201 4.9998 4.9998 5.3867 5.3867 5.6304 5.6304 5.8597 5.8597 6.1630 6.1630 6.6154 6.6154 7.2783 7.2783 11.0976 11.0976 11.1836 11.1836 11.8516 11.8516 13.1636 13.1636 13.2724 13.2724 k = 0.3687-0.1377-0.5132 ( 3938 PWs) bands (ev): -6.2511 -6.2511 -5.1339 -5.1339 -3.9490 -3.9490 -2.4810 -2.4810 -2.3899 -2.3899 -0.8327 -0.8327 0.1592 0.1592 1.3202 1.3202 2.0439 2.0439 2.3727 2.3727 2.3788 2.3788 3.1106 3.1106 3.7519 3.7519 4.0446 4.0446 4.2385 4.2385 4.8725 4.8725 5.0318 5.0318 5.3324 5.3324 5.7080 5.7080 5.8119 5.8119 6.1401 6.1401 6.6566 6.6566 7.2777 7.2777 11.0524 11.0524 11.2112 11.2112 11.8937 11.8937 13.1318 13.1318 13.2417 13.2417 k = 0.3782-0.1413-0.5263 ( 3942 PWs) bands (ev): -6.2487 -6.2487 -5.0972 -5.0972 -3.9757 -3.9757 -2.5043 -2.5043 -2.4590 -2.4590 -0.7667 -0.7667 0.1344 0.1344 1.3566 1.3566 2.1052 2.1052 2.3188 2.3188 2.3904 2.3904 3.1619 3.1619 3.7098 3.7098 4.0364 4.0364 4.2028 4.2028 4.9240 4.9240 5.0648 5.0648 5.2766 5.2766 5.7672 5.7672 5.7820 5.7820 6.1121 6.1121 6.6961 6.6961 7.2784 7.2784 11.0123 11.0123 11.2482 11.2482 11.9380 11.9380 13.1009 13.1009 13.2146 13.2146 k = 0.3876-0.1448-0.5395 ( 3948 PWs) bands (ev): -6.2484 -6.2484 -5.0569 -5.0569 -4.0006 -4.0006 -2.5284 -2.5284 -2.5260 -2.5260 -0.7010 -0.7010 0.1079 0.1079 1.4016 1.4016 2.1607 2.1607 2.2605 2.2605 2.4054 2.4054 3.2082 3.2082 3.6718 3.6718 3.9625 3.9625 4.2366 4.2366 4.9705 4.9705 5.0978 5.0978 5.2217 5.2217 5.7300 5.7300 5.8505 5.8505 6.0798 6.0798 6.7333 6.7333 7.2799 7.2799 10.9791 10.9791 11.2925 11.2925 11.9830 11.9830 13.0707 13.0707 13.1916 13.1916 k = 0.3971-0.1483-0.5526 ( 3942 PWs) bands (ev): -6.2496 -6.2496 -5.0140 -5.0140 -4.0235 -4.0235 -2.5975 -2.5975 -2.5461 -2.5461 -0.6359 -0.6359 0.0807 0.0807 1.4539 1.4539 2.1643 2.1643 2.2504 2.2504 2.4188 2.4188 3.2461 3.2461 3.6372 3.6372 3.8775 3.8775 4.2889 4.2889 5.0074 5.0074 5.1254 5.1254 5.1737 5.1737 5.7029 5.7029 5.9133 5.9133 6.0442 6.0442 6.7677 6.7677 7.2816 7.2816 10.9529 10.9529 11.3433 11.3433 12.0270 12.0270 13.0410 13.0410 13.1726 13.1726 k = 0.6029 0.1987-0.2865 ( 3942 PWs) bands (ev): -6.2496 -6.2496 -5.0140 -5.0140 -4.0235 -4.0235 -2.5974 -2.5974 -2.5461 -2.5461 -0.6360 -0.6360 0.0807 0.0807 1.4539 1.4539 2.1643 2.1643 2.2504 2.2504 2.4188 2.4188 3.2461 3.2461 3.6372 3.6372 3.8775 3.8775 4.2889 4.2889 5.0074 5.0074 5.1254 5.1254 5.1737 5.1737 5.7029 5.7029 5.9133 5.9133 6.0442 6.0442 6.7677 6.7677 7.2815 7.2815 10.9529 10.9529 11.3433 11.3433 12.0270 12.0270 13.0410 13.0410 13.1727 13.1727 k = 0.5936 0.2121-0.2865 ( 3942 PWs) bands (ev): -6.2520 -6.2520 -4.9697 -4.9697 -4.0442 -4.0442 -2.6649 -2.6649 -2.5643 -2.5643 -0.5727 -0.5727 0.0540 0.0540 1.5114 1.5114 2.1049 2.1049 2.3009 2.3009 2.4304 2.4304 3.2695 3.2695 3.6056 3.6056 3.8034 3.8034 4.3440 4.3440 5.0301 5.0301 5.1040 5.1040 5.1768 5.1768 5.6886 5.6886 5.9688 5.9688 6.0079 6.0079 6.7988 6.7988 7.2830 7.2830 10.9340 10.9340 11.3992 11.3992 12.0675 12.0675 13.0120 13.0120 13.1579 13.1579 k = 0.5842 0.2256-0.2865 ( 3948 PWs) bands (ev): -6.2551 -6.2551 -4.9245 -4.9245 -4.0631 -4.0631 -2.7306 -2.7306 -2.5809 -2.5809 -0.5112 -0.5112 0.0282 0.0282 1.5737 1.5737 2.0382 2.0382 2.3572 2.3572 2.4408 2.4408 3.2708 3.2708 3.5761 3.5761 3.7505 3.7505 4.3993 4.3993 5.0366 5.0366 5.0570 5.0570 5.2077 5.2077 5.6863 5.6863 5.9713 5.9713 6.0197 6.0197 6.8268 6.8268 7.2838 7.2838 10.9217 10.9217 11.4597 11.4597 12.1032 12.1032 12.9831 12.9831 13.1461 13.1461 k = 0.5749 0.2391-0.2865 ( 3952 PWs) bands (ev): -6.2587 -6.2587 -4.8793 -4.8793 -4.0799 -4.0799 -2.7939 -2.7939 -2.5957 -2.5957 -0.4521 -0.4521 0.0040 0.0040 1.6395 1.6395 1.9717 1.9717 2.4126 2.4126 2.4501 2.4501 3.2437 3.2437 3.5483 3.5483 3.7258 3.7258 4.4539 4.4539 5.0108 5.0108 5.0276 5.0276 5.2398 5.2398 5.6913 5.6913 5.9421 5.9421 6.0624 6.0624 6.8517 6.8517 7.2839 7.2839 10.9154 10.9154 11.5237 11.5237 12.1323 12.1323 12.9540 12.9540 13.1352 13.1352 k = 0.5655 0.2526-0.2865 ( 3946 PWs) bands (ev): -6.2624 -6.2624 -4.8353 -4.8353 -4.0948 -4.0948 -2.8537 -2.8537 -2.6089 -2.6089 -0.3961 -0.3961 -0.0182 -0.0182 1.7077 1.7077 1.9077 1.9077 2.4586 2.4586 2.4658 2.4658 3.1907 3.1907 3.5219 3.5219 3.7273 3.7273 4.5072 4.5072 4.9679 4.9679 5.0063 5.0063 5.2708 5.2708 5.6940 5.6940 5.9250 5.9250 6.0990 6.0990 6.8734 6.8734 7.2830 7.2830 10.9143 10.9143 11.5898 11.5898 12.1536 12.1536 12.9248 12.9248 13.1215 13.1215 k = 0.5561 0.2661-0.2865 ( 3940 PWs) bands (ev): -6.2661 -6.2661 -4.7934 -4.7934 -4.1078 -4.1078 -2.9092 -2.9092 -2.6203 -2.6203 -0.3442 -0.3442 -0.0380 -0.0380 1.7769 1.7769 1.8478 1.8478 2.4669 2.4669 2.5155 2.5155 3.1208 3.1208 3.4970 3.4970 3.7460 3.7460 4.5585 4.5585 4.9293 4.9293 4.9769 4.9769 5.2996 5.2996 5.6857 5.6857 5.9253 5.9253 6.1295 6.1295 6.8920 6.8920 7.2813 7.2813 10.9173 10.9173 11.6564 11.6564 12.1669 12.1669 12.8952 12.8952 13.1023 13.1023 k = 0.5468 0.2796-0.2865 ( 3934 PWs) bands (ev): -6.2695 -6.2695 -4.7548 -4.7548 -4.1187 -4.1187 -2.9591 -2.9591 -2.6300 -2.6300 -0.2974 -0.2974 -0.0552 -0.0552 1.7935 1.7935 1.8456 1.8456 2.4752 2.4752 2.5609 2.5609 3.0430 3.0430 3.4739 3.4739 3.7730 3.7730 4.6070 4.6070 4.8956 4.8956 4.9433 4.9433 5.3256 5.3256 5.6653 5.6653 5.9412 5.9412 6.1542 6.1542 6.9076 6.9076 7.2789 7.2789 10.9233 10.9233 11.7213 11.7213 12.1729 12.1729 12.8655 12.8655 13.0791 13.0791 k = 0.5374 0.2930-0.2865 ( 3940 PWs) bands (ev): -6.2725 -6.2725 -4.7209 -4.7209 -4.1277 -4.1277 -3.0023 -3.0023 -2.6379 -2.6379 -0.2569 -0.2569 -0.0694 -0.0694 1.7464 1.7464 1.9111 1.9111 2.4843 2.4843 2.6007 2.6007 2.9641 2.9641 3.4530 3.4530 3.8019 3.8019 4.6518 4.6518 4.8672 4.8672 4.9089 4.9089 5.3479 5.3479 5.6384 5.6384 5.9648 5.9648 6.1735 6.1735 6.9202 6.9202 7.2762 7.2762 10.9308 10.9308 11.7819 11.7819 12.1733 12.1733 12.8366 12.8366 13.0560 13.0560 k = 0.5281 0.3065-0.2865 ( 3942 PWs) bands (ev): -6.2749 -6.2749 -4.6928 -4.6928 -4.1347 -4.1347 -3.0376 -3.0376 -2.6441 -2.6441 -0.2238 -0.2238 -0.0807 -0.0807 1.7079 1.7079 1.9703 1.9703 2.4946 2.4946 2.6338 2.6338 2.8894 2.8894 3.4353 3.4353 3.8286 3.8286 4.6919 4.6919 4.8447 4.8447 4.8761 4.8761 5.3660 5.3660 5.6113 5.6113 5.9889 5.9889 6.1879 6.1879 6.9299 6.9299 7.2735 7.2735 10.9385 10.9385 11.8352 11.8352 12.1703 12.1703 12.8099 12.8099 13.0365 13.0365 k = 0.5187 0.3200-0.2865 ( 3938 PWs) bands (ev): -6.2767 -6.2767 -4.6717 -4.6717 -4.1397 -4.1397 -3.0638 -3.0638 -2.6485 -2.6485 -0.1991 -0.1991 -0.0888 -0.0888 1.6794 1.6794 2.0188 2.0188 2.5065 2.5065 2.6588 2.6588 2.8247 2.8247 3.4216 3.4216 3.8500 3.8500 4.7263 4.7263 4.8284 4.8284 4.8468 4.8468 5.3794 5.3794 5.5886 5.5886 6.0089 6.0089 6.1978 6.1978 6.9368 6.9368 7.2712 7.2712 10.9450 10.9450 11.8775 11.8775 12.1663 12.1663 12.7877 12.7877 13.0220 13.0220 k = 0.5094 0.3335-0.2865 ( 3936 PWs) bands (ev): -6.2778 -6.2778 -4.6586 -4.6586 -4.1427 -4.1427 -3.0799 -3.0799 -2.6512 -2.6512 -0.1839 -0.1839 -0.0937 -0.0937 1.6617 1.6617 2.0511 2.0511 2.5177 2.5177 2.6743 2.6743 2.7781 2.7781 3.4129 3.4129 3.8638 3.8638 4.7539 4.7539 4.8185 4.8185 4.8223 4.8223 5.3876 5.3876 5.5736 5.5736 6.0219 6.0219 6.2036 6.2036 6.9409 6.9409 7.2696 7.2696 10.9495 10.9495 11.9048 11.9048 12.1631 12.1631 12.7728 12.7728 13.0133 13.0133 k = 0.5000 0.3470-0.2865 ( 3942 PWs) bands (ev): -6.2782 -6.2782 -4.6542 -4.6542 -4.1437 -4.1437 -3.0854 -3.0854 -2.6520 -2.6520 -0.1788 -0.1788 -0.0953 -0.0953 1.6558 1.6558 2.0626 2.0626 2.5228 2.5228 2.6796 2.6796 2.7606 2.7606 3.4099 3.4099 3.8685 3.8685 4.7675 4.7675 4.8096 4.8096 4.8152 4.8152 5.3903 5.3903 5.5683 5.5683 6.0264 6.0264 6.2055 6.2055 6.9423 6.9423 7.2691 7.2691 10.9510 10.9510 11.9144 11.9144 12.1618 12.1618 12.7675 12.7675 13.0104 13.0104 k = 0.5000 0.3470-0.2865 ( 3942 PWs) bands (ev): -6.2782 -6.2782 -4.6542 -4.6542 -4.1437 -4.1437 -3.0854 -3.0854 -2.6520 -2.6520 -0.1788 -0.1788 -0.0953 -0.0953 1.6558 1.6558 2.0626 2.0626 2.5228 2.5228 2.6796 2.6796 2.7606 2.7606 3.4099 3.4099 3.8685 3.8685 4.7675 4.7675 4.8096 4.8096 4.8152 4.8152 5.3903 5.3903 5.5683 5.5683 6.0264 6.0264 6.2055 6.2055 6.9423 6.9423 7.2691 7.2691 10.9510 10.9510 11.9144 11.9144 12.1618 12.1618 12.7675 12.7675 13.0104 13.0104 k = 0.5057 0.3509-0.2717 ( 3947 PWs) bands (ev): -6.2779 -6.2779 -4.6549 -4.6549 -4.1426 -4.1426 -3.0847 -3.0847 -2.6541 -2.6541 -0.1837 -0.1837 -0.0894 -0.0894 1.6468 1.6468 2.0660 2.0660 2.5140 2.5140 2.6761 2.6761 2.7717 2.7717 3.4170 3.4170 3.8661 3.8661 4.7488 4.7488 4.8107 4.8107 4.8370 4.8370 5.3945 5.3945 5.5693 5.5693 6.0271 6.0271 6.2056 6.2056 6.9413 6.9413 7.2649 7.2649 10.9524 10.9524 11.9126 11.9126 12.1636 12.1636 12.7636 12.7636 13.0092 13.0092 k = 0.5114 0.3549-0.2569 ( 3947 PWs) bands (ev): -6.2768 -6.2768 -4.6570 -4.6570 -4.1391 -4.1391 -3.0825 -3.0825 -2.6602 -2.6602 -0.1980 -0.1980 -0.0718 -0.0718 1.6207 1.6207 2.0761 2.0761 2.4886 2.4886 2.6675 2.6675 2.8024 2.8024 3.4372 3.4372 3.8594 3.8594 4.7203 4.7203 4.8138 4.8138 4.8744 4.8744 5.4072 5.4072 5.5721 5.5721 6.0293 6.0293 6.2059 6.2059 6.9383 6.9383 7.2524 7.2524 10.9567 10.9567 11.9075 11.9075 12.1686 12.1686 12.7525 12.7525 13.0056 13.0056 k = 0.5172 0.3589-0.2421 ( 3946 PWs) bands (ev): -6.2751 -6.2751 -4.6604 -4.6604 -4.1334 -4.1334 -3.0788 -3.0788 -2.6700 -2.6700 -0.2208 -0.2208 -0.0435 -0.0435 1.5799 1.5799 2.0924 2.0924 2.4490 2.4490 2.6557 2.6557 2.8482 2.8482 3.4669 3.4669 3.8501 3.8501 4.6942 4.6942 4.8191 4.8191 4.9149 4.9149 5.4281 5.4281 5.5767 5.5767 6.0329 6.0329 6.2066 6.2066 6.9330 6.9330 7.2324 7.2324 10.9637 10.9637 11.8992 11.8992 12.1765 12.1765 12.7351 12.7351 12.9996 12.9996 k = 0.5229 0.3629-0.2274 ( 3946 PWs) bands (ev): -6.2728 -6.2728 -4.6652 -4.6652 -4.1255 -4.1255 -3.0738 -3.0738 -2.6831 -2.6831 -0.2516 -0.2516 -0.0050 -0.0050 1.5274 1.5274 2.1141 2.1141 2.3983 2.3983 2.6410 2.6410 2.9061 2.9061 3.5007 3.5007 3.8414 3.8414 4.6724 4.6724 4.8264 4.8264 4.9562 4.9562 5.4568 5.4568 5.5830 5.5830 6.0378 6.0378 6.2077 6.2077 6.9244 6.9244 7.2060 7.2060 10.9735 10.9735 11.8878 11.8878 12.1867 12.1867 12.7128 12.7128 12.9912 12.9912 k = 0.5286 0.3668-0.2126 ( 3942 PWs) bands (ev): -6.2699 -6.2699 -4.6712 -4.6712 -4.1153 -4.1153 -3.0672 -3.0672 -2.6989 -2.6989 -0.2897 -0.2897 0.0433 0.0433 1.4662 1.4662 2.1399 2.1399 2.3394 2.3394 2.6233 2.6233 2.9732 2.9732 3.5319 3.5319 3.8384 3.8384 4.6553 4.6553 4.8357 4.8357 4.9972 4.9972 5.4928 5.4928 5.5908 5.5908 6.0440 6.0440 6.2094 6.2094 6.9114 6.9114 7.1750 7.1750 10.9859 10.9859 11.8735 11.8735 12.1985 12.1985 12.6873 12.6873 12.9805 12.9805 k = 0.5343 0.3708-0.1978 ( 3942 PWs) bands (ev): -6.2664 -6.2664 -4.6785 -4.6785 -4.1031 -4.1031 -3.0593 -3.0593 -2.7167 -2.7167 -0.3342 -0.3342 0.1006 0.1006 1.3986 1.3986 2.1680 2.1680 2.2752 2.2752 2.6026 2.6026 3.0472 3.0472 3.5527 3.5527 3.8479 3.8479 4.6431 4.6431 4.8470 4.8470 5.0373 5.0373 5.5350 5.5350 5.5999 5.5999 6.0513 6.0513 6.2120 6.2120 6.8918 6.8918 7.1424 7.1424 11.0008 11.0008 11.8562 11.8562 12.2114 12.2114 12.6598 12.6598 12.9677 12.9677 k = 0.5400 0.3748-0.1830 ( 3929 PWs) bands (ev): -6.2625 -6.2625 -4.6870 -4.6870 -4.0887 -4.0887 -3.0500 -3.0500 -2.7358 -2.7358 -0.3844 -0.3844 0.1663 0.1663 1.3266 1.3266 2.1857 2.1857 2.2191 2.2191 2.5789 2.5789 3.1261 3.1261 3.5584 3.5584 3.8743 3.8743 4.6359 4.6359 4.8603 4.8603 5.0764 5.0764 5.5823 5.5823 5.6100 5.6100 6.0595 6.0595 6.2159 6.2159 6.8627 6.8627 7.1117 7.1117 11.0180 11.0180 11.8356 11.8356 12.2247 12.2247 12.6314 12.6314 12.9529 12.9529 k = 0.5457 0.3787-0.1682 ( 3933 PWs) bands (ev): -6.2583 -6.2583 -4.6965 -4.6965 -4.0723 -4.0723 -3.0393 -3.0393 -2.7555 -2.7555 -0.4395 -0.4395 0.2395 0.2395 1.2518 1.2518 2.1276 2.1276 2.2361 2.2361 2.5523 2.5523 3.2086 3.2086 3.5504 3.5504 3.9158 3.9158 4.6337 4.6337 4.8754 4.8754 5.1143 5.1143 5.6208 5.6208 5.6331 5.6331 6.0684 6.0684 6.2214 6.2214 6.8220 6.8220 7.0865 7.0865 11.0374 11.0374 11.8114 11.8114 12.2380 12.2380 12.6031 12.6031 12.9366 12.9366 k = 0.5515 0.3827-0.1534 ( 3931 PWs) bands (ev): -6.2538 -6.2538 -4.7071 -4.7071 -4.0540 -4.0540 -3.0273 -3.0273 -2.7752 -2.7752 -0.4987 -0.4987 0.3195 0.3195 1.1753 1.1753 2.0542 2.0542 2.2652 2.2652 2.5231 2.5231 3.2933 3.2933 3.5343 3.5343 3.9674 3.9674 4.6367 4.6367 4.8923 4.8923 5.1513 5.1513 5.6319 5.6319 5.6856 5.6856 6.0776 6.0776 6.2291 6.2291 6.7692 6.7692 7.0683 7.0683 11.0587 11.0587 11.7833 11.7833 12.2509 12.2509 12.5755 12.5755 12.9191 12.9191 k = 0.5572 0.3867-0.1386 ( 3929 PWs) bands (ev): -6.2492 -6.2492 -4.7184 -4.7184 -4.0337 -4.0337 -3.0141 -3.0141 -2.7941 -2.7941 -0.5614 -0.5614 0.4054 0.4054 1.0979 1.0979 1.9790 1.9790 2.2924 2.2924 2.4913 2.4913 3.3794 3.3794 3.5154 3.5154 4.0238 4.0238 4.6453 4.6453 4.9110 4.9110 5.1874 5.1874 5.6429 5.6429 5.7379 5.7379 6.0868 6.0868 6.2396 6.2396 6.7063 6.7063 7.0571 7.0571 11.0815 11.0815 11.7509 11.7509 12.2628 12.2628 12.5494 12.5494 12.9009 12.9009 k = 0.5629 0.3906-0.1239 ( 3929 PWs) bands (ev): -6.2447 -6.2447 -4.7305 -4.7305 -4.0116 -4.0116 -2.9996 -2.9996 -2.8118 -2.8118 -0.6268 -0.6268 0.4966 0.4966 1.0204 1.0204 1.9030 1.9030 2.3155 2.3155 2.4572 2.4572 3.4660 3.4660 3.4977 3.4977 4.0813 4.0813 4.6602 4.6602 4.9313 4.9313 5.2225 5.2225 5.6534 5.6534 5.7872 5.7872 6.0959 6.0959 6.2533 6.2533 6.6368 6.6368 7.0514 7.0514 11.1054 11.1054 11.7140 11.7140 12.2735 12.2735 12.5251 12.5251 12.8822 12.8822 k = 0.5686 0.3946-0.1091 ( 3932 PWs) bands (ev): -6.2403 -6.2403 -4.7431 -4.7431 -3.9877 -3.9877 -2.9839 -2.9839 -2.8276 -2.8276 -0.6944 -0.6944 0.5920 0.5920 0.9432 0.9432 1.8272 1.8272 2.3331 2.3331 2.4210 2.4210 3.4836 3.4836 3.5527 3.5527 4.1370 4.1370 4.6821 4.6821 4.9533 4.9533 5.2568 5.2568 5.6631 5.6631 5.8302 5.8302 6.1046 6.1046 6.2705 6.2705 6.5653 6.5653 7.0504 7.0504 11.1301 11.1301 11.6724 11.6724 12.2823 12.2823 12.5030 12.5030 12.8631 12.8631 k = 0.5743 0.3986-0.0943 ( 3928 PWs) bands (ev): -6.2364 -6.2364 -4.7559 -4.7559 -3.9620 -3.9620 -2.9671 -2.9671 -2.8412 -2.8412 -0.7636 -0.7636 0.6907 0.6907 0.8668 0.8668 1.7522 1.7522 2.3439 2.3439 2.3830 2.3830 3.4755 3.4755 3.6385 3.6385 4.1886 4.1887 4.7119 4.7119 4.9769 4.9769 5.2902 5.2902 5.6714 5.6714 5.8617 5.8617 6.1132 6.1132 6.2912 6.2912 6.4972 6.4972 7.0531 7.0531 11.1550 11.1550 11.6264 11.6264 12.2888 12.2888 12.4837 12.4837 12.8431 12.8431 k = 0.5801 0.4025-0.0795 ( 3926 PWs) bands (ev): -6.2329 -6.2329 -4.7688 -4.7688 -3.9346 -3.9346 -2.9492 -2.9492 -2.8522 -2.8522 -0.8340 -0.8340 0.7903 0.7903 0.7928 0.7928 1.6789 1.6789 2.3432 2.3432 2.3474 2.3474 3.4742 3.4742 3.7233 3.7233 4.2347 4.2347 4.7501 4.7501 5.0020 5.0020 5.3225 5.3225 5.6782 5.6782 5.8748 5.8748 6.1217 6.1217 6.3154 6.3154 6.4403 6.4403 7.0592 7.0592 11.1795 11.1795 11.5762 11.5762 12.2926 12.2926 12.4673 12.4673 12.8213 12.8213 k = 0.5858 0.4065-0.0647 ( 3922 PWs) bands (ev): -6.2303 -6.2303 -4.7815 -4.7815 -3.9055 -3.9055 -2.9304 -2.9304 -2.8604 -2.8604 -0.9052 -0.9052 0.7179 0.7179 0.8926 0.8926 1.6086 1.6086 2.3021 2.3021 2.3432 2.3432 3.4804 3.4804 3.8065 3.8065 4.2744 4.2744 4.7967 4.7967 5.0285 5.0285 5.3538 5.3538 5.6831 5.6831 5.8617 5.8617 6.1306 6.1306 6.3428 6.3428 6.4023 6.4023 7.0684 7.0684 11.2030 11.2030 11.5223 11.5223 12.2933 12.2933 12.4544 12.4544 12.7963 12.7963 k = 0.5915 0.4105-0.0499 ( 3917 PWs) bands (ev): -6.2287 -6.2287 -4.7936 -4.7936 -3.8749 -3.8749 -2.9106 -2.9106 -2.8655 -2.8655 -0.9769 -0.9769 0.6460 0.6460 0.9910 0.9910 1.5438 1.5438 2.2596 2.2596 2.3320 2.3320 3.4939 3.4939 3.8876 3.8876 4.3075 4.3075 4.8509 4.8509 5.0565 5.0565 5.3839 5.3839 5.6860 5.6860 5.8190 5.8190 6.1402 6.1402 6.3727 6.3727 6.3874 6.3874 7.0804 7.0804 11.2248 11.2248 11.4651 11.4651 12.2906 12.2906 12.4454 12.4454 12.7665 12.7665 k = 0.5972 0.4144-0.0352 ( 3919 PWs) bands (ev): -6.2283 -6.2283 -4.8048 -4.8048 -3.8427 -3.8427 -2.8900 -2.8900 -2.8674 -2.8674 -1.0487 -1.0487 0.5760 0.5760 1.0800 1.0800 1.4905 1.4905 2.2162 2.2162 2.3146 2.3146 3.5142 3.5142 3.9664 3.9664 4.3347 4.3347 4.9113 4.9113 5.0858 5.0858 5.4129 5.4129 5.6868 5.6868 5.7505 5.7505 6.1506 6.1506 6.3914 6.3914 6.4052 6.4052 7.0949 7.0949 11.2443 11.2443 11.4054 11.4054 12.2843 12.2843 12.4405 12.4405 12.7309 12.7309 k = 0.6029 0.4184-0.0204 ( 3921 PWs) bands (ev): -6.2294 -6.2294 -4.8148 -4.8148 -3.8089 -3.8089 -2.8688 -2.8688 -2.8659 -2.8659 -1.1202 -1.1202 0.5084 0.5084 1.1442 1.1442 1.4632 1.4632 2.1719 2.1719 2.2924 2.2924 3.5402 3.5402 4.0424 4.0424 4.3569 4.3569 4.9759 4.9759 5.1163 5.1163 5.4407 5.4407 5.6642 5.6642 5.6860 5.6860 6.1621 6.1621 6.4079 6.4079 6.4389 6.4389 7.1116 7.1116 11.2610 11.2610 11.3439 11.3439 12.2743 12.2743 12.4402 12.4402 12.6896 12.6896 k = 0.6029 0.4184-0.0204 ( 3921 PWs) bands (ev): -6.2294 -6.2294 -4.8148 -4.8148 -3.8089 -3.8089 -2.8688 -2.8688 -2.8659 -2.8659 -1.1202 -1.1202 0.5084 0.5084 1.1442 1.1442 1.4632 1.4632 2.1719 2.1719 2.2924 2.2924 3.5402 3.5402 4.0424 4.0424 4.3569 4.3569 4.9759 4.9759 5.1163 5.1163 5.4407 5.4407 5.6642 5.6642 5.6860 5.6860 6.1621 6.1621 6.4079 6.4079 6.4389 6.4389 7.1116 7.1116 11.2610 11.2610 11.3439 11.3439 12.2743 12.2743 12.4402 12.4402 12.6896 12.6896 k = 0.5975 0.4146-0.0053 ( 3919 PWs) bands (ev): -6.2334 -6.2334 -4.8003 -4.8003 -3.7885 -3.7885 -2.8620 -2.8620 -2.8552 -2.8552 -1.1989 -1.1989 0.4343 0.4343 1.1107 1.1107 1.4315 1.4315 2.1882 2.1882 2.3140 2.3140 3.6370 3.6370 4.1187 4.1187 4.3620 4.3620 5.0128 5.0128 5.0796 5.0796 5.4939 5.4939 5.5985 5.5985 5.6916 5.6916 6.2115 6.2115 6.4226 6.4226 6.4638 6.4638 7.1662 7.1662 11.2499 11.2499 11.2847 11.2847 12.2564 12.2564 12.4171 12.4171 12.6470 12.6470 k = 0.5921 0.4109 0.0098 ( 3919 PWs) bands (ev): -6.2385 -6.2385 -4.7875 -4.7875 -3.7619 -3.7619 -2.8555 -2.8555 -2.8411 -2.8411 -1.2789 -1.2789 0.3621 0.3621 1.0220 1.0220 1.4584 1.4584 2.2044 2.2044 2.3366 2.3366 3.7338 3.7338 4.1912 4.1912 4.3520 4.3520 5.0428 5.0428 5.0496 5.0496 5.4991 5.4991 5.5869 5.5869 5.6967 5.6967 6.2651 6.2651 6.4421 6.4421 6.4882 6.4882 7.2206 7.2206 11.2257 11.2257 11.2422 11.2422 12.2384 12.2384 12.3955 12.3955 12.5886 12.5886 k = 0.5867 0.4071 0.0249 ( 3917 PWs) bands (ev): -6.2446 -6.2446 -4.7764 -4.7764 -3.7291 -3.7291 -2.8467 -2.8467 -2.8264 -2.8264 -1.3598 -1.3598 0.2919 0.2919 0.9100 0.9100 1.5120 1.5120 2.2204 2.2204 2.3602 2.3602 3.8298 3.8298 4.2583 4.2583 4.3299 4.3299 5.0069 5.0069 5.0852 5.0852 5.4325 5.4325 5.6520 5.6520 5.7033 5.7033 6.3201 6.3201 6.4661 6.4661 6.5123 6.5123 7.2741 7.2741 11.1675 11.1675 11.2376 11.2376 12.2203 12.2203 12.3752 12.3752 12.5197 12.5197 k = 0.5813 0.4034 0.0400 ( 3919 PWs) bands (ev): -6.2513 -6.2513 -4.7672 -4.7672 -3.6903 -3.6903 -2.8357 -2.8357 -2.8112 -2.8112 -1.4414 -1.4414 0.2241 0.2241 0.7915 0.7915 1.5761 1.5761 2.2362 2.2362 2.3845 2.3845 3.9239 3.9239 4.2938 4.2938 4.3242 4.3242 4.9723 4.9723 5.1172 5.1172 5.3606 5.3606 5.7130 5.7130 5.7280 5.7280 6.3739 6.3739 6.4941 6.4941 6.5366 6.5366 7.3259 7.3259 11.1105 11.1105 11.2364 11.2364 12.2016 12.2016 12.3562 12.3562 12.4447 12.4447 k = 0.5758 0.3996 0.0550 ( 3915 PWs) bands (ev): -6.2585 -6.2585 -4.7599 -4.7599 -3.6459 -3.6459 -2.8225 -2.8225 -2.7958 -2.7958 -1.5235 -1.5235 0.1589 0.1589 0.6725 0.6725 1.6448 1.6448 2.2518 2.2518 2.4095 2.4095 4.0143 4.0143 4.2582 4.2582 4.3769 4.3769 4.9399 4.9399 5.1383 5.1383 5.2968 5.2968 5.7272 5.7272 5.8067 5.8067 6.4239 6.4239 6.5254 6.5254 6.5620 6.5620 7.3755 7.3755 11.0548 11.0548 11.2387 11.2387 12.1803 12.1803 12.3384 12.3384 12.3687 12.3687 k = 0.5704 0.3958 0.0701 ( 3917 PWs) bands (ev): -6.2659 -6.2659 -4.7545 -4.7545 -3.5961 -3.5961 -2.8075 -2.8075 -2.7802 -2.7802 -1.6059 -1.6059 0.0965 0.0965 0.5554 0.5554 1.7158 1.7158 2.2670 2.2670 2.4350 2.4350 4.0949 4.0949 4.2227 4.2227 4.4236 4.4236 4.9106 4.9106 5.1277 5.1277 5.2624 5.2624 5.7461 5.7461 5.8863 5.8863 6.4675 6.4675 6.5595 6.5595 6.5899 6.5899 7.4225 7.4225 11.0010 11.0010 11.2444 11.2444 12.1511 12.1511 12.2995 12.2995 12.3216 12.3216 k = 0.5650 0.3921 0.0852 ( 3923 PWs) bands (ev): -6.2734 -6.2734 -4.7506 -4.7506 -3.5415 -3.5415 -2.7908 -2.7908 -2.7646 -2.7646 -1.6884 -1.6884 0.0373 0.0373 0.4419 0.4419 1.7877 1.7877 2.2818 2.2818 2.4609 2.4609 4.1257 4.1257 4.2295 4.2295 4.4618 4.4618 4.8852 4.8852 5.0769 5.0769 5.2666 5.2666 5.7701 5.7701 5.9653 5.9653 6.5023 6.5023 6.5956 6.5956 6.6218 6.6218 7.4664 7.4664 10.9492 10.9492 11.2534 11.2534 12.1041 12.1041 12.2490 12.2490 12.3058 12.3058 k = 0.5596 0.3883 0.1003 ( 3918 PWs) bands (ev): -6.2809 -6.2809 -4.7482 -4.7482 -3.4825 -3.4825 -2.7728 -2.7728 -2.7493 -2.7493 -1.7711 -1.7711 -0.0185 -0.0185 0.3327 0.3327 1.8597 1.8597 2.2960 2.2960 2.4868 2.4868 4.0903 4.0903 4.2957 4.2957 4.4906 4.4906 4.8645 4.8645 5.0111 5.0111 5.2853 5.2853 5.7990 5.7990 6.0427 6.0427 6.5278 6.5278 6.6328 6.6328 6.6573 6.6573 7.5069 7.5069 10.8998 10.8998 11.2656 11.2656 12.0377 12.0377 12.2205 12.2205 12.2909 12.2909 k = 0.5542 0.3846 0.1153 ( 3916 PWs) bands (ev): -6.2881 -6.2881 -4.7469 -4.7469 -3.4196 -3.4196 -2.7537 -2.7537 -2.7343 -2.7343 -1.8536 -1.8536 -0.0706 -0.0706 0.2290 0.2290 1.9310 1.9310 2.3096 2.3096 2.5127 2.5127 4.0411 4.0411 4.3689 4.3689 4.5099 4.5099 4.8491 4.8491 4.9437 4.9437 5.3061 5.3061 5.8323 5.8323 6.1174 6.1174 6.5454 6.5454 6.6705 6.6705 6.6946 6.6946 7.5438 7.5438 10.8531 10.8531 11.2806 11.2806 11.9618 11.9618 12.2057 12.2057 12.2769 12.2769 k = 0.5488 0.3808 0.1304 ( 3919 PWs) bands (ev): -6.2950 -6.2950 -4.7464 -4.7464 -3.3534 -3.3534 -2.7340 -2.7340 -2.7199 -2.7199 -1.9361 -1.9361 -0.1188 -0.1188 0.1313 0.1313 2.0009 2.0009 2.3225 2.3225 2.5382 2.5382 3.9890 3.9890 4.4373 4.4373 4.5205 4.5205 4.8390 4.8390 4.8799 4.8799 5.3259 5.3259 5.8693 5.8693 6.1885 6.1885 6.5568 6.5568 6.7078 6.7078 6.7313 6.7313 7.5768 7.5768 10.8096 10.8096 11.2981 11.2981 11.8843 11.8843 12.1978 12.1978 12.2638 12.2638 k = 0.5433 0.3771 0.1455 ( 3919 PWs) bands (ev): -6.3014 -6.3014 -4.7467 -4.7467 -3.2842 -3.2842 -2.7140 -2.7140 -2.7062 -2.7062 -2.0184 -2.0184 -0.1628 -0.1628 0.0406 0.0406 2.0684 2.0684 2.3344 2.3344 2.5632 2.5632 3.9365 3.9365 4.4954 4.4954 4.5249 4.5249 4.8230 4.8230 4.8338 4.8338 5.3437 5.3437 5.9088 5.9088 6.2552 6.2552 6.5634 6.5634 6.7437 6.7437 6.7658 6.7658 7.6059 7.6059 10.7695 10.7695 11.3174 11.3174 11.8094 11.8094 12.1938 12.1938 12.2517 12.2517 k = 0.5379 0.3733 0.1606 ( 3917 PWs) bands (ev): -6.3072 -6.3072 -4.7474 -4.7474 -3.2126 -3.2126 -2.6944 -2.6944 -2.6936 -2.6936 -2.1005 -2.1005 -0.2024 -0.2024 -0.0423 -0.0423 2.1326 2.1326 2.3453 2.3453 2.5873 2.5873 3.8852 3.8852 4.5171 4.5171 4.5457 4.5457 4.7796 4.7796 4.8316 4.8316 5.3594 5.3594 5.9497 5.9497 6.3166 6.3166 6.5660 6.5660 6.7776 6.7776 6.7972 6.7972 7.6311 7.6311 10.7331 10.7331 11.3380 11.3380 11.7392 11.7392 12.1923 12.1923 12.2405 12.2405 k = 0.5325 0.3695 0.1757 ( 3914 PWs) bands (ev): -6.3125 -6.3125 -4.7484 -4.7484 -3.1390 -3.1390 -2.6821 -2.6821 -2.6756 -2.6756 -2.1823 -2.1823 -0.2373 -0.2373 -0.1166 -0.1166 2.1924 2.1924 2.3551 2.3551 2.6101 2.6101 3.8360 3.8360 4.5123 4.5123 4.5663 4.5663 4.7583 4.7583 4.8317 4.8317 5.3728 5.3728 5.9906 5.9906 6.3718 6.3718 6.5653 6.5653 6.8086 6.8086 6.8248 6.8248 7.6524 7.6524 10.7008 10.7008 11.3589 11.3589 11.6755 11.6755 12.1925 12.1925 12.2305 12.2305 k = 0.5271 0.3658 0.1907 ( 3915 PWs) bands (ev): -6.3170 -6.3170 -4.7494 -4.7494 -3.0636 -3.0636 -2.6720 -2.6720 -2.6582 -2.6582 -2.2640 -2.2640 -0.2673 -0.2673 -0.1815 -0.1815 2.2465 2.2465 2.3636 2.3636 2.6312 2.6312 3.7904 3.7904 4.5046 4.5046 4.5608 4.5608 4.7634 4.7634 4.8329 4.8329 5.3842 5.3842 6.0299 6.0299 6.4202 6.4202 6.5620 6.5620 6.8360 6.8360 6.8485 6.8485 7.6699 7.6699 10.6729 10.6729 11.3792 11.3792 11.6194 11.6194 12.1937 12.1937 12.2216 12.2216 k = 0.5217 0.3620 0.2058 ( 3914 PWs) bands (ev): -6.3208 -6.3208 -4.7505 -4.7505 -2.9869 -2.9869 -2.6635 -2.6635 -2.6429 -2.6429 -2.3454 -2.3454 -0.2922 -0.2922 -0.2359 -0.2359 2.2934 2.2934 2.3708 2.3708 2.6501 2.6501 3.7496 3.7496 4.4965 4.4965 4.5404 4.5404 4.7831 4.7831 4.8345 4.8345 5.3934 5.3934 6.0661 6.0661 6.4607 6.4607 6.5569 6.5569 6.8593 6.8593 6.8679 6.8679 7.6839 7.6839 10.6497 10.6497 11.3978 11.3978 11.5721 11.5721 12.1955 12.1955 12.2142 12.2142 k = 0.5163 0.3583 0.2209 ( 3910 PWs) bands (ev): -6.3238 -6.3238 -4.7514 -4.7514 -2.9092 -2.9092 -2.6567 -2.6567 -2.6302 -2.6302 -2.4264 -2.4264 -0.3119 -0.3119 -0.2791 -0.2791 2.3318 2.3318 2.3764 2.3764 2.6661 2.6661 3.7153 3.7153 4.4887 4.4887 4.5181 4.5181 4.8048 4.8048 4.8361 4.8361 5.4006 5.4006 6.0972 6.0972 6.4927 6.4927 6.5512 6.5512 6.8779 6.8779 6.8830 6.8830 7.6945 7.6945 10.6314 10.6314 11.4138 11.4138 11.5344 11.5344 12.1973 12.1973 12.2082 12.2082 k = 0.5108 0.3545 0.2360 ( 3910 PWs) bands (ev): -6.3260 -6.3260 -4.7521 -4.7521 -2.8309 -2.8309 -2.6517 -2.6517 -2.6207 -2.6207 -2.5070 -2.5070 -0.3266 -0.3266 -0.3100 -0.3100 2.3604 2.3604 2.3805 2.3805 2.6785 2.6785 3.6892 3.6892 4.4818 4.4818 4.5007 4.5007 4.8224 4.8224 4.8376 4.8376 5.4057 5.4057 6.1215 6.1215 6.5147 6.5147 6.5469 6.5469 6.8914 6.8914 6.8939 6.8939 7.7019 7.7019 10.6181 10.6181 11.4260 11.4260 11.5069 11.5069 12.1989 12.1989 12.2039 12.2039 k = 0.5054 0.3507 0.2511 ( 3908 PWs) bands (ev): -6.3273 -6.3273 -4.7526 -4.7526 -2.7528 -2.7528 -2.6487 -2.6487 -2.6149 -2.6149 -2.5863 -2.5863 -0.3366 -0.3366 -0.3276 -0.3276 2.3779 2.3779 2.3830 2.3830 2.6864 2.6864 3.6728 3.6728 4.4759 4.4759 4.4910 4.4910 4.8327 4.8327 4.8394 4.8394 5.4088 5.4088 6.1370 6.1370 6.5253 6.5253 6.5464 6.5464 6.8994 6.8994 6.9005 6.9005 7.7063 7.7063 10.6101 10.6101 11.4337 11.4337 11.4902 11.4902 12.2000 12.2000 12.2012 12.2012 k = 0.5000 0.3470 0.2661 ( 3916 PWs) bands (ev): -6.3277 -6.3277 -4.7527 -4.7527 -2.6919 -2.6919 -2.6480 -2.6480 -2.6474 -2.6474 -2.6129 -2.6129 -0.3409 -0.3409 -0.3326 -0.3326 2.3838 2.3838 2.3839 2.3839 2.6891 2.6891 3.6672 3.6672 4.4734 4.4734 4.4882 4.4882 4.8353 4.8353 4.8409 4.8409 5.4099 5.4099 6.1423 6.1423 6.5273 6.5273 6.5476 6.5476 6.9020 6.9020 6.9029 6.9029 7.7078 7.7078 10.6075 10.6075 11.4364 11.4364 11.4846 11.4846 12.2002 12.2002 12.2005 12.2005 k = 0.5000-0.1868-0.1432 ( 3938 PWs) bands (ev): -6.4145 -6.4145 -5.5106 -5.5106 -2.5065 -2.5065 -2.3788 -2.3788 -2.0310 -2.0310 -1.4729 -1.4729 0.1468 0.1468 0.4384 0.4384 1.2667 1.2667 1.9457 1.9457 2.7205 2.7205 3.3684 3.3684 3.5596 3.5596 4.0514 4.0514 4.4980 4.4980 4.8354 4.8354 5.0284 5.0284 5.6440 5.6440 5.7814 5.7814 5.9854 5.9854 6.3157 6.3157 6.3850 6.3850 7.5884 7.5884 10.0810 10.0810 11.5032 11.5032 11.8907 11.8907 12.6837 12.6837 13.1960 13.1960 k = 0.5071-0.1748-0.1341 ( 3942 PWs) bands (ev): -6.4140 -6.4140 -5.5096 -5.5096 -2.5113 -2.5113 -2.3802 -2.3802 -2.0309 -2.0309 -1.4740 -1.4740 0.1495 0.1495 0.4443 0.4443 1.2655 1.2655 1.9421 1.9421 2.7283 2.7283 3.3709 3.3709 3.5542 3.5542 4.0369 4.0369 4.5077 4.5077 4.8373 4.8373 5.0288 5.0288 5.6467 5.6467 5.7819 5.7819 5.9886 5.9886 6.3156 6.3156 6.3848 6.3848 7.5846 7.5846 10.0842 10.0842 11.5031 11.5031 11.8913 11.8913 12.6792 12.6792 13.1967 13.1967 k = 0.5142-0.1628-0.1249 ( 3951 PWs) bands (ev): -6.4127 -6.4127 -5.5065 -5.5065 -2.5253 -2.5253 -2.3843 -2.3843 -2.0313 -2.0313 -1.4768 -1.4768 0.1576 0.1576 0.4616 0.4616 1.2621 1.2621 1.9317 1.9317 2.7511 2.7511 3.3784 3.3784 3.5383 3.5383 3.9973 3.9973 4.5331 4.5331 4.8431 4.8431 5.0300 5.0300 5.6549 5.6549 5.7834 5.7834 5.9982 5.9982 6.3150 6.3150 6.3840 6.3840 7.5732 7.5732 10.0940 10.0940 11.5028 11.5028 11.8930 11.8930 12.6659 12.6659 13.1990 13.1990 k = 0.5213-0.1509-0.1157 ( 3959 PWs) bands (ev): -6.4105 -6.4105 -5.5015 -5.5015 -2.5475 -2.5475 -2.3911 -2.3911 -2.0342 -2.0342 -1.4797 -1.4797 0.1710 0.1710 0.4897 0.4897 1.2566 1.2566 1.9162 1.9162 2.7873 2.7873 3.3906 3.3906 3.5123 3.5123 3.9394 3.9394 4.5673 4.5673 4.8524 4.8524 5.0320 5.0320 5.6685 5.6685 5.7859 5.7859 6.0138 6.0138 6.3140 6.3140 6.3828 6.3828 7.5543 7.5543 10.1102 10.1102 11.5023 11.5023 11.8958 11.8958 12.6447 12.6447 13.2028 13.2028 k = 0.5284-0.1389-0.1065 ( 3953 PWs) bands (ev): -6.4074 -6.4074 -5.4944 -5.4944 -2.5763 -2.5763 -2.4004 -2.4004 -2.0421 -2.0421 -1.4806 -1.4806 0.1894 0.1894 0.5274 0.5274 1.2493 1.2493 1.8975 1.8975 2.8350 2.8350 3.4074 3.4074 3.4774 3.4774 3.8696 3.8696 4.6044 4.6044 4.8648 4.8648 5.0350 5.0350 5.6874 5.6874 5.7894 5.7894 6.0350 6.0350 6.3123 6.3123 6.3810 6.3810 7.5280 7.5280 10.1327 10.1327 11.5018 11.5018 11.8998 11.8998 12.6171 12.6171 13.2081 13.2081 k = 0.5355-0.1269-0.0974 ( 3948 PWs) bands (ev): -6.4034 -6.4034 -5.4854 -5.4854 -2.6105 -2.6105 -2.4121 -2.4121 -2.0572 -2.0572 -1.4776 -1.4776 0.2126 0.2126 0.5733 0.5733 1.2405 1.2405 1.8777 1.8777 2.8920 2.8920 3.4281 3.4281 3.4348 3.4348 3.7921 3.7921 4.6405 4.6405 4.8799 4.8799 5.0389 5.0389 5.7116 5.7116 5.7937 5.7937 6.0611 6.0611 6.3097 6.3097 6.3786 6.3786 7.4946 7.4946 10.1613 10.1613 11.5013 11.5013 11.9050 11.9050 12.5846 12.5846 13.2149 13.2149 k = 0.5426-0.1150-0.0882 ( 3946 PWs) bands (ev): -6.3986 -6.3986 -5.4743 -5.4743 -2.6489 -2.6489 -2.4260 -2.4260 -2.0810 -2.0810 -1.4692 -1.4692 0.2401 0.2401 0.6260 0.6260 1.2307 1.2307 1.8585 1.8585 2.9562 2.9562 3.3848 3.3848 3.4534 3.4534 3.7095 3.7095 4.6732 4.6732 4.8977 4.8977 5.0440 5.0440 5.7406 5.7406 5.7989 5.7989 6.0913 6.0913 6.3062 6.3062 6.3755 6.3755 7.4544 7.4544 10.1957 10.1957 11.5010 11.5010 11.9114 11.9114 12.5491 12.5491 13.2231 13.2231 k = 0.5497-0.1030-0.0790 ( 3942 PWs) bands (ev): -6.3930 -6.3930 -5.4613 -5.4613 -2.6907 -2.6907 -2.4419 -2.4419 -2.1135 -2.1135 -1.4550 -1.4550 0.2713 0.2713 0.6837 0.6837 1.2204 1.2204 1.8415 1.8415 3.0254 3.0254 3.3303 3.3303 3.4818 3.4818 3.6242 3.6242 4.7010 4.7010 4.9180 4.9180 5.0503 5.0503 5.7741 5.7741 5.8050 5.8050 6.1244 6.1244 6.3015 6.3015 6.3716 6.3716 7.4076 7.4076 10.2356 10.2356 11.5009 11.5009 11.9192 11.9192 12.5124 12.5124 13.2328 13.2328 k = 0.5568-0.0910-0.0698 ( 3938 PWs) bands (ev): -6.3867 -6.3867 -5.4463 -5.4463 -2.7352 -2.7352 -2.4594 -2.4594 -2.1539 -2.1539 -1.4355 -1.4355 0.3056 0.3056 0.7451 0.7451 1.2104 1.2104 1.8279 1.8279 3.0947 3.0947 3.2749 3.2749 3.5129 3.5129 3.5382 3.5382 4.7234 4.7234 4.9409 4.9409 5.0582 5.0582 5.8088 5.8088 5.8146 5.8146 6.1589 6.1589 6.2961 6.2961 6.3668 6.3668 7.3547 7.3547 10.2808 10.2808 11.5013 11.5013 11.9285 11.9285 12.4761 12.4761 13.2438 13.2438 k = 0.5639-0.0791-0.0607 ( 3933 PWs) bands (ev): -6.3796 -6.3796 -5.4294 -5.4294 -2.7819 -2.7819 -2.4785 -2.4785 -2.2006 -2.2006 -1.4119 -1.4119 0.3423 0.3423 0.8086 0.8086 1.2013 1.2013 1.8188 1.8188 3.1392 3.1392 3.2422 3.2422 3.4532 3.4532 3.5469 3.5469 4.7403 4.7403 4.9663 4.9663 5.0677 5.0677 5.8183 5.8183 5.8537 5.8537 6.1917 6.1917 6.2917 6.2917 6.3609 6.3609 7.2963 7.2963 10.3307 10.3307 11.5021 11.5021 11.9395 11.9395 12.4415 12.4415 13.2561 13.2561 k = 0.5710-0.0671-0.0515 ( 3933 PWs) bands (ev): -6.3719 -6.3719 -5.4106 -5.4106 -2.8305 -2.8305 -2.4988 -2.4988 -2.2517 -2.2517 -1.3853 -1.3853 0.3804 0.3804 0.8727 0.8727 1.1942 1.1942 1.8147 1.8147 3.1034 3.1034 3.2792 3.2792 3.3800 3.3800 3.5825 3.5825 4.7522 4.7522 4.9938 4.9938 5.0791 5.0791 5.8261 5.8261 5.8979 5.8979 6.2154 6.2154 6.2946 6.2946 6.3536 6.3536 7.2330 7.2330 10.3849 10.3849 11.5033 11.5033 11.9526 11.9526 12.4097 12.4097 13.2698 13.2698 k = 0.5781-0.0552-0.0423 ( 3935 PWs) bands (ev): -6.3636 -6.3636 -5.3900 -5.3900 -2.8810 -2.8810 -2.5201 -2.5201 -2.3056 -2.3056 -1.3571 -1.3571 0.4189 0.4189 0.9363 0.9363 1.1902 1.1902 1.8162 1.8162 3.0347 3.0347 3.2641 3.2641 3.3932 3.3932 3.6194 3.6194 4.7599 4.7599 5.0230 5.0230 5.0926 5.0926 5.8342 5.8342 5.9442 5.9442 6.2198 6.2198 6.3141 6.3141 6.3447 6.3447 7.1655 7.1655 10.4429 10.4429 11.5050 11.5050 11.9681 11.9681 12.3816 12.3816 13.2846 13.2846 k = 0.5852-0.0432-0.0331 ( 3942 PWs) bands (ev): -6.3548 -6.3548 -5.3675 -5.3675 -2.9332 -2.9332 -2.5422 -2.5422 -2.3606 -2.3606 -1.3281 -1.3281 0.4562 0.4562 0.9982 0.9982 1.1905 1.1905 1.8233 1.8233 2.9573 2.9573 3.1945 3.1945 3.4724 3.4724 3.6571 3.6571 4.7644 4.7644 5.0536 5.0536 5.1084 5.1084 5.8425 5.8425 5.9914 5.9914 6.2086 6.2086 6.3335 6.3335 6.3462 6.3462 7.0948 7.0948 10.5041 10.5041 11.5069 11.5069 11.9866 11.9866 12.3576 12.3576 13.3006 13.3006 k = 0.5923-0.0312-0.0239 ( 3945 PWs) bands (ev): -6.3454 -6.3454 -5.3433 -5.3433 -2.9870 -2.9870 -2.5648 -2.5648 -2.4155 -2.4155 -1.2993 -1.2993 0.4912 0.4912 1.0574 1.0574 1.1966 1.1966 1.8357 1.8357 2.8748 2.8748 3.1257 3.1257 3.5599 3.5599 3.6951 3.6951 4.7666 4.7666 5.0851 5.0851 5.1267 5.1267 5.8509 5.8509 6.0368 6.0368 6.1911 6.1911 6.3195 6.3195 6.3824 6.3824 7.0221 7.0221 10.5680 10.5680 11.5089 11.5089 12.0085 12.0085 12.3378 12.3378 13.3176 13.3176 k = 0.5994-0.0193-0.0148 ( 3937 PWs) bands (ev): -6.3357 -6.3357 -5.3173 -5.3173 -3.0425 -3.0425 -2.5877 -2.5877 -2.4690 -2.4690 -1.2714 -1.2714 0.5222 0.5222 1.1134 1.1134 1.2099 1.2099 1.8524 1.8524 2.7884 2.7884 3.0640 3.0640 3.6495 3.6495 3.7328 3.7328 4.7674 4.7674 5.1175 5.1175 5.1478 5.1478 5.8593 5.8593 6.0723 6.0723 6.1777 6.1777 6.3019 6.3019 6.4196 6.4196 6.9488 6.9488 10.6337 10.6337 11.5108 11.5108 12.0345 12.0345 12.3223 12.3223 13.3354 13.3354 k = 0.6065-0.0073-0.0056 ( 3941 PWs) bands (ev): -6.3258 -6.3258 -5.2897 -5.2897 -3.0995 -3.0995 -2.6107 -2.6107 -2.5204 -2.5204 -1.2450 -1.2450 0.5479 0.5479 1.1657 1.1657 1.2317 1.2317 1.8720 1.8720 2.6991 2.6991 3.0116 3.0116 3.7385 3.7385 3.7705 3.7705 4.7678 4.7678 5.1505 5.1505 5.1717 5.1717 5.8673 5.8673 6.0765 6.0765 6.1897 6.1897 6.2794 6.2794 6.4565 6.4565 6.8766 6.8766 10.7007 10.7007 11.5121 11.5121 12.0649 12.0649 12.3106 12.3106 13.3536 13.3536 k = 0.6136 0.0047 0.0036 ( 3946 PWs) bands (ev): -6.3156 -6.3156 -5.2606 -5.2606 -3.1578 -3.1578 -2.6337 -2.6337 -2.5689 -2.5689 -1.2204 -1.2204 0.5676 0.5676 1.2139 1.2139 1.2626 1.2626 1.8926 1.8926 2.6080 2.6080 2.9706 2.9706 3.8019 3.8019 3.8315 3.8315 4.7688 4.7688 5.1841 5.1841 5.1986 5.1986 5.8747 5.8747 6.0490 6.0490 6.2269 6.2269 6.2509 6.2509 6.4931 6.4931 6.8077 6.8077 10.7681 10.7681 11.5125 11.5125 12.1003 12.1003 12.3023 12.3023 13.3710 13.3710 k = 0.6207 0.0166 0.0128 ( 3941 PWs) bands (ev): -6.3053 -6.3053 -5.2299 -5.2299 -3.2171 -3.2171 -2.6565 -2.6565 -2.6139 -2.6139 -1.1980 -1.1980 0.5810 0.5810 1.2578 1.2578 1.3029 1.3029 1.9121 1.9121 2.5160 2.5160 2.9427 2.9427 3.8367 3.8367 3.9170 3.9170 4.7713 4.7713 5.2182 5.2182 5.2283 5.2283 5.8808 5.8808 6.0073 6.0073 6.2150 6.2150 6.2710 6.2710 6.5297 6.5297 6.7444 6.7444 10.8351 10.8351 11.5115 11.5115 12.1407 12.1407 12.2970 12.2970 13.3803 13.3803 k = 0.6278 0.0286 0.0219 ( 3939 PWs) bands (ev): -6.2951 -6.2951 -5.1979 -5.1979 -3.2772 -3.2772 -2.6789 -2.6789 -2.6554 -2.6554 -1.1780 -1.1780 0.5884 0.5884 1.2969 1.2969 1.3520 1.3520 1.9287 1.9287 2.4238 2.4238 2.9296 2.9296 3.8682 3.8682 3.9999 3.9999 4.7766 4.7766 5.2526 5.2526 5.2607 5.2607 5.8846 5.8846 5.9578 5.9578 6.1717 6.1717 6.3142 6.3142 6.5672 6.5672 6.6885 6.6885 10.9010 10.9010 11.5086 11.5086 12.1861 12.1861 12.2941 12.2941 13.2879 13.2879 k = 0.6349 0.0406 0.0311 ( 3943 PWs) bands (ev): -6.2851 -6.2851 -5.1646 -5.1646 -3.3374 -3.3374 -2.7008 -2.7008 -2.6929 -2.6929 -1.1606 -1.1606 0.5907 0.5907 1.3303 1.3303 1.4090 1.4090 1.9414 1.9414 2.3326 2.3326 2.9322 2.9322 3.8973 3.8973 4.0775 4.0775 4.7861 4.7861 5.2874 5.2874 5.2953 5.2953 5.8833 5.8833 5.9034 5.9034 6.1228 6.1228 6.3533 6.3533 6.6068 6.6068 6.6412 6.6412 10.9648 10.9648 11.5033 11.5033 12.2361 12.2361 12.2931 12.2931 13.1730 13.1730 k = 0.6420 0.0525 0.0403 ( 3942 PWs) bands (ev): -6.2753 -6.2753 -5.1302 -5.1302 -3.3973 -3.3973 -2.7267 -2.7267 -2.7219 -2.7219 -1.1458 -1.1458 0.5888 0.5888 1.3566 1.3566 1.4727 1.4727 1.9503 1.9503 2.2435 2.2435 2.9506 2.9506 3.9237 3.9237 4.1478 4.1478 4.8012 4.8012 5.3223 5.3223 5.3314 5.3314 5.8420 5.8420 5.8750 5.8750 6.0743 6.0743 6.3860 6.3860 6.6024 6.6024 6.6497 6.6497 11.0258 11.0258 11.4949 11.4949 12.2877 12.2877 12.2958 12.2958 13.0630 13.0630 k = 0.6491 0.0645 0.0495 ( 3940 PWs) bands (ev): -6.2660 -6.2660 -5.0949 -5.0949 -3.4562 -3.4562 -2.7564 -2.7564 -2.7424 -2.7424 -1.1337 -1.1337 0.5837 0.5837 1.3739 1.3739 1.5419 1.5419 1.9553 1.9553 2.1594 2.1594 2.9837 2.9837 3.9473 3.9473 4.2089 4.2089 4.8232 4.8232 5.3570 5.3570 5.3679 5.3679 5.7797 5.7797 5.8466 5.8466 6.0372 6.0372 6.4112 6.4112 6.5711 6.5711 6.6962 6.6962 11.0831 11.0831 11.4830 11.4830 12.2935 12.2935 12.3478 12.3478 12.9595 12.9595 k = 0.6562 0.0765 0.0586 ( 3937 PWs) bands (ev): -6.2574 -6.2574 -5.0589 -5.0589 -3.5136 -3.5136 -2.7824 -2.7824 -2.7621 -2.7621 -1.1241 -1.1241 0.5763 0.5763 1.3805 1.3805 1.6156 1.6156 1.9509 1.9509 2.0893 2.0893 3.0296 3.0296 3.9682 3.9682 4.2594 4.2594 4.8527 4.8527 5.3910 5.3910 5.4026 5.4026 5.7158 5.7158 5.7965 5.7965 6.0193 6.0193 6.4287 6.4287 6.5457 6.5457 6.7464 6.7464 11.1362 11.1362 11.4671 11.4671 12.2947 12.2947 12.4062 12.4062 12.8638 12.8638 k = 0.6633 0.0884 0.0678 ( 3935 PWs) bands (ev): -6.2495 -6.2495 -5.0225 -5.0225 -3.5686 -3.5686 -2.8047 -2.8047 -2.7807 -2.7807 -1.1170 -1.1170 0.5674 0.5674 1.3751 1.3751 1.6926 1.6926 1.9160 1.9160 2.0573 2.0573 3.0861 3.0861 3.9863 3.9863 4.2987 4.2987 4.8889 4.8889 5.4227 5.4227 5.4310 5.4310 5.6535 5.6535 5.7337 5.7337 6.0174 6.0174 6.4391 6.4391 6.5248 6.5248 6.7992 6.7992 11.1844 11.1844 11.4471 11.4471 12.2955 12.2955 12.4642 12.4642 12.7766 12.7766 k = 0.6704 0.1004 0.0770 ( 3927 PWs) bands (ev): -6.2426 -6.2426 -4.9859 -4.9859 -3.6206 -3.6206 -2.8234 -2.8234 -2.7984 -2.7984 -1.1123 -1.1123 0.5576 0.5576 1.3575 1.3575 1.7720 1.7720 1.8490 1.8490 2.0669 2.0669 3.1511 3.1511 4.0017 4.0017 4.3273 4.3273 4.9292 4.9292 5.4428 5.4428 5.4481 5.4481 5.5993 5.5993 5.6759 5.6759 6.0255 6.0255 6.4432 6.4432 6.5071 6.5071 6.8536 6.8536 11.2271 11.2271 11.4230 11.4230 12.2954 12.2954 12.5194 12.5194 12.6984 12.6984 k = 0.6775 0.1124 0.0862 ( 3933 PWs) bands (ev): -6.2369 -6.2369 -4.9495 -4.9495 -3.6689 -3.6689 -2.8386 -2.8386 -2.8149 -2.8149 -1.1099 -1.1099 0.5473 0.5473 1.3289 1.3289 1.7716 1.7716 1.8528 1.8528 2.0969 2.0969 3.2223 3.2223 4.0146 4.0146 4.3465 4.3465 4.9687 4.9687 5.4209 5.4209 5.4544 5.4544 5.5696 5.5696 5.6443 5.6443 6.0407 6.0407 6.4420 6.4420 6.4915 6.4915 6.9085 6.9085 11.2639 11.2639 11.3951 11.3951 12.2941 12.2941 12.5693 12.5693 12.6293 12.6293 k = 0.6846 0.1243 0.0954 ( 3927 PWs) bands (ev): -6.2325 -6.2325 -4.9137 -4.9137 -3.7127 -3.7127 -2.8503 -2.8503 -2.8302 -2.8302 -1.1096 -1.1096 0.5370 0.5370 1.2913 1.2913 1.6925 1.6925 1.9342 1.9342 2.1377 2.1377 3.2982 3.2982 4.0250 4.0250 4.3580 4.3580 5.0002 5.0002 5.3621 5.3621 5.4357 5.4357 5.5765 5.5765 5.6438 5.6438 6.0622 6.0622 6.4368 6.4368 6.4774 6.4774 6.9628 6.9628 11.2943 11.2943 11.3639 11.3639 12.2912 12.2912 12.5694 12.5694 12.6119 12.6119 k = 0.6917 0.1363 0.1045 ( 3919 PWs) bands (ev): -6.2297 -6.2297 -4.8789 -4.8789 -3.7512 -3.7512 -2.8588 -2.8588 -2.8444 -2.8444 -1.1113 -1.1113 0.5269 0.5269 1.2468 1.2468 1.6142 1.6142 2.0151 2.0151 2.1854 2.1854 3.3773 3.3773 4.0330 4.0330 4.3631 4.3631 5.0143 5.0143 5.2843 5.2843 5.4179 5.4179 5.6018 5.6018 5.6573 5.6573 6.0898 6.0898 6.4285 6.4285 6.4641 6.4641 7.0154 7.0154 11.3181 11.3181 11.3304 11.3304 12.2868 12.2868 12.5183 12.5183 12.6460 12.6460 k = 0.6988 0.1482 0.1137 ( 3919 PWs) bands (ev): -6.2286 -6.2286 -4.8458 -4.8458 -3.7835 -3.7835 -2.8640 -2.8640 -2.8572 -2.8572 -1.1149 -1.1149 0.5173 0.5173 1.1972 1.1972 1.5376 1.5376 2.0947 2.0947 2.2377 2.2377 3.4583 3.4583 4.0387 4.0387 4.3626 4.3626 5.0052 5.0052 5.2003 5.2003 5.4194 5.4194 5.6323 5.6323 5.6729 5.6729 6.1233 6.1233 6.4184 6.4184 6.4514 6.4514 7.0653 7.0653 11.2956 11.2956 11.3348 11.3348 12.2810 12.2810 12.4755 12.4755 12.6716 12.6716 k = 0.7059 0.1602 0.1229 ( 3921 PWs) bands (ev): -6.2294 -6.2294 -4.8148 -4.8148 -3.8089 -3.8089 -2.8688 -2.8688 -2.8659 -2.8659 -1.1202 -1.1202 0.5084 0.5084 1.1442 1.1442 1.4632 1.4632 2.1718 2.1718 2.2924 2.2924 3.5402 3.5402 4.0424 4.0424 4.3569 4.3569 4.9759 4.9759 5.1162 5.1162 5.4407 5.4407 5.6642 5.6642 5.6860 5.6860 6.1621 6.1621 6.4079 6.4079 6.4389 6.4389 7.1116 7.1116 11.2610 11.2610 11.3439 11.3439 12.2743 12.2743 12.4402 12.4402 12.6896 12.6896 Writing output data file B6P.save init_run : 0.23s CPU 0.38s WALL ( 1 calls) electrons : 152.50s CPU 154.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 152.49s CPU 154.77s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 255 calls) cegterg : 133.23s CPU 134.88s WALL ( 344 calls) Called by sum_band: Called by *egterg: h_psi : 87.30s CPU 88.59s WALL ( 5647 calls) s_psi : 5.73s CPU 5.78s WALL ( 5647 calls) g_psi : 0.16s CPU 0.18s WALL ( 5048 calls) cdiaghg : 44.94s CPU 45.37s WALL ( 5303 calls) cegterg:over : 4.50s CPU 4.64s WALL ( 5048 calls) cegterg:upda : 3.84s CPU 3.89s WALL ( 5048 calls) cegterg:last : 2.10s CPU 2.07s WALL ( 854 calls) cdiaghg:chol : 2.64s CPU 2.59s WALL ( 5303 calls) cdiaghg:inve : 1.93s CPU 1.79s WALL ( 5303 calls) cdiaghg:para : 2.86s CPU 2.81s WALL ( 10606 calls) Called by h_psi: h_psi:vloc : 73.02s CPU 74.23s WALL ( 5647 calls) h_psi:vnl : 14.08s CPU 14.19s WALL ( 5647 calls) add_vuspsi : 7.09s CPU 7.12s WALL ( 5647 calls) General routines calbec : 6.96s CPU 7.06s WALL ( 5647 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 68.34s CPU 69.54s WALL ( 683804 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 510 calls) Parallel routines fft_scatter : 22.03s CPU 22.40s WALL ( 683827 calls) PWSCF : 2m45.22s CPU 2m57.34s WALL This run was terminated on: 13:53: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=