Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:20:54 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: ./ZrBrN.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 90 56 16 2039 993 161 Max 91 57 17 2042 1011 163 Sum 3255 2033 605 73431 36155 5829 bravais-lattice index = 14 lattice parameter (alat) = 18.8604 a.u. unit-cell volume = 755.6192 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.860356 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.933482 celldm(5)= 0.933482 celldm(6)= 0.933482 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.933482 0.358625 0.000000 ) a(3) = ( 0.933482 0.173144 0.314060 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.602943 -1.537282 ) b(2) = ( 0.000000 2.788424 -1.537282 ) b(3) = ( 0.000000 0.000000 3.184108 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 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= 319 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0098039 -0.0255190 -0.0150714), wk = 0.0031348 k( 3) = ( 0.0196078 -0.0510381 -0.0301428), wk = 0.0031348 k( 4) = ( 0.0294118 -0.0765571 -0.0452142), wk = 0.0031348 k( 5) = ( 0.0392157 -0.1020762 -0.0602856), wk = 0.0031348 k( 6) = ( 0.0490196 -0.1275952 -0.0753570), wk = 0.0031348 k( 7) = ( 0.0588235 -0.1531143 -0.0904284), wk = 0.0031348 k( 8) = ( 0.0686275 -0.1786333 -0.1054997), wk = 0.0031348 k( 9) = ( 0.0784314 -0.2041524 -0.1205711), wk = 0.0031348 k( 10) = ( 0.0882353 -0.2296714 -0.1356425), wk = 0.0031348 k( 11) = ( 0.0980392 -0.2551905 -0.1507139), wk = 0.0031348 k( 12) = ( 0.1078431 -0.2807095 -0.1657853), wk = 0.0031348 k( 13) = ( 0.1176471 -0.3062285 -0.1808567), wk = 0.0031348 k( 14) = ( 0.1274510 -0.3317476 -0.1959281), wk = 0.0031348 k( 15) = ( 0.1372549 -0.3572666 -0.2109995), wk = 0.0031348 k( 16) = ( 0.1470588 -0.3827857 -0.2260709), wk = 0.0031348 k( 17) = ( 0.1568627 -0.4083047 -0.2411423), wk = 0.0031348 k( 18) = ( 0.1666667 -0.4338238 -0.2562137), wk = 0.0031348 k( 19) = ( 0.1764706 -0.4593428 -0.2712851), wk = 0.0031348 k( 20) = ( 0.1862745 -0.4848618 -0.2863564), wk = 0.0031348 k( 21) = ( 0.1960784 -0.5103809 -0.3014278), wk = 0.0031348 k( 22) = ( 0.2058823 -0.5358999 -0.3164992), wk = 0.0031348 k( 23) = ( 0.2156863 -0.5614190 -0.3315706), wk = 0.0031348 k( 24) = ( 0.2254902 -0.5869380 -0.3466420), wk = 0.0031348 k( 25) = ( 0.2352941 -0.6124571 -0.3617134), wk = 0.0031348 k( 26) = ( 0.2450980 -0.6379761 -0.3767848), wk = 0.0031348 k( 27) = ( 0.2549020 -0.6634952 -0.3918562), wk = 0.0031348 k( 28) = ( 0.2647059 -0.6890142 -0.4069276), wk = 0.0031348 k( 29) = ( 0.2745098 -0.7145332 -0.4219990), wk = 0.0031348 k( 30) = ( 0.2843137 -0.7400523 -0.4370704), wk = 0.0031348 k( 31) = ( 0.2941177 -0.7655713 -0.4521418), wk = 0.0031348 k( 32) = ( 0.3039216 -0.7910904 -0.4672132), wk = 0.0031348 k( 33) = ( 0.3137255 -0.8166094 -0.4822845), wk = 0.0031348 k( 34) = ( 0.3235294 -0.8421285 -0.4973559), wk = 0.0031348 k( 35) = ( 0.3333333 -0.8676475 -0.5124273), wk = 0.0031348 k( 36) = ( 0.3431373 -0.8931666 -0.5274987), wk = 0.0031348 k( 37) = ( 0.3529412 -0.9186856 -0.5425701), wk = 0.0031348 k( 38) = ( 0.3627451 -0.9442047 -0.5576415), wk = 0.0031348 k( 39) = ( 0.3725490 -0.9697237 -0.5727129), wk = 0.0031348 k( 40) = ( 0.3823529 -0.9952427 -0.5877843), wk = 0.0031348 k( 41) = ( 0.3921569 -1.0207618 -0.6028557), wk = 0.0031348 k( 42) = ( 0.4019608 -1.0462808 -0.6179271), wk = 0.0031348 k( 43) = ( 0.4117647 -1.0717999 -0.6329985), wk = 0.0031348 k( 44) = ( 0.4215686 -1.0973189 -0.6480699), wk = 0.0031348 k( 45) = ( 0.4313726 -1.1228380 -0.6631412), wk = 0.0031348 k( 46) = ( 0.4411765 -1.1483570 -0.6782126), wk = 0.0031348 k( 47) = ( 0.4509804 -1.1738760 -0.6932840), wk = 0.0031348 k( 48) = ( 0.4607843 -1.1993951 -0.7083554), wk = 0.0031348 k( 49) = ( 0.4705882 -1.2249142 -0.7234268), wk = 0.0031348 k( 50) = ( 0.4803922 -1.2504332 -0.7384982), wk = 0.0031348 k( 51) = ( 0.4901961 -1.2759522 -0.7535696), wk = 0.0031348 k( 52) = ( 0.5000000 -1.3014713 -0.7686410), wk = 0.0031348 k( 53) = ( 0.5000000 -1.3014713 -0.7686410), wk = 0.0031348 k( 54) = ( 0.5000000 -1.2857841 -0.7952027), wk = 0.0031348 k( 55) = ( 0.5000000 -1.2700969 -0.8217644), wk = 0.0031348 k( 56) = ( 0.5000000 -1.2544097 -0.8483261), wk = 0.0031348 k( 57) = ( 0.5000000 -1.2387225 -0.8748879), wk = 0.0031348 k( 58) = ( 0.5000000 -1.2230354 -0.9014495), wk = 0.0031348 k( 59) = ( 0.5000000 -1.2073482 -0.9280113), wk = 0.0031348 k( 60) = ( 0.5000000 -1.1916610 -0.9545730), wk = 0.0031348 k( 61) = ( 0.5000000 -1.1759738 -0.9811347), wk = 0.0031348 k( 62) = ( 0.5000000 -1.1602866 -1.0076964), wk = 0.0031348 k( 63) = ( 0.5000000 -1.1445994 -1.0342581), wk = 0.0031348 k( 64) = ( 0.5000000 -1.1289122 -1.0608198), wk = 0.0031348 k( 65) = ( 0.5000000 -1.1132250 -1.0873816), wk = 0.0031348 k( 66) = ( 0.5000000 -1.0975379 -1.1139433), wk = 0.0031348 k( 67) = ( 0.5000000 -1.0818507 -1.1405050), wk = 0.0031348 k( 68) = ( 0.5000000 -1.0661635 -1.1670667), wk = 0.0031348 k( 69) = ( 0.5000000 -1.0504763 -1.1936284), wk = 0.0031348 k( 70) = ( 0.5000000 -1.0347891 -1.2201901), wk = 0.0031348 k( 71) = ( 0.5000000 -1.0191019 -1.2467519), wk = 0.0031348 k( 72) = ( 0.5000000 -1.0034147 -1.2733136), wk = 0.0031348 k( 73) = ( 0.5000000 -0.9877275 -1.2998753), wk = 0.0031348 k( 74) = ( 0.5000000 -0.9720404 -1.3264370), wk = 0.0031348 k( 75) = ( 0.5000000 -0.9563532 -1.3529987), wk = 0.0031348 k( 76) = ( 0.5000000 -0.9406660 -1.3795604), wk = 0.0031348 k( 77) = ( 0.5000000 -0.9249788 -1.4061222), wk = 0.0031348 k( 78) = ( 0.5000000 -0.9092916 -1.4326839), wk = 0.0031348 k( 79) = ( 0.5000000 -0.8936044 -1.4592456), wk = 0.0031348 k( 80) = ( 0.5000000 -0.8779172 -1.4858073), wk = 0.0031348 k( 81) = ( 0.5000000 -0.8622300 -1.5123690), wk = 0.0031348 k( 82) = ( 0.5000000 -0.8465429 -1.5389307), wk = 0.0031348 k( 83) = ( 0.5000000 -0.8308557 -1.5654925), wk = 0.0031348 k( 84) = ( 0.5000000 -0.8151685 -1.5920541), wk = 0.0031348 k( 85) = ( 0.8255994 -0.7547758 -1.4825098), wk = 0.0031348 k( 86) = ( 0.8198872 -0.7399070 -1.4555399), wk = 0.0031348 k( 87) = ( 0.8141749 -0.7250383 -1.4285701), wk = 0.0031348 k( 88) = ( 0.8084626 -0.7101696 -1.4016002), wk = 0.0031348 k( 89) = ( 0.8027503 -0.6953009 -1.3746303), wk = 0.0031348 k( 90) = ( 0.7970381 -0.6804322 -1.3476605), wk = 0.0031348 k( 91) = ( 0.7913258 -0.6655635 -1.3206906), wk = 0.0031348 k( 92) = ( 0.7856135 -0.6506948 -1.2937208), wk = 0.0031348 k( 93) = ( 0.7799013 -0.6358260 -1.2667509), wk = 0.0031348 k( 94) = ( 0.7741890 -0.6209573 -1.2397811), wk = 0.0031348 k( 95) = ( 0.7684767 -0.6060886 -1.2128112), wk = 0.0031348 k( 96) = ( 0.7627645 -0.5912199 -1.1858413), wk = 0.0031348 k( 97) = ( 0.7570522 -0.5763512 -1.1588715), wk = 0.0031348 k( 98) = ( 0.7513399 -0.5614825 -1.1319016), wk = 0.0031348 k( 99) = ( 0.7456276 -0.5466138 -1.1049318), wk = 0.0031348 k( 100) = ( 0.7399154 -0.5317451 -1.0779619), wk = 0.0031348 k( 101) = ( 0.7342031 -0.5168764 -1.0509921), wk = 0.0031348 k( 102) = ( 0.7284908 -0.5020076 -1.0240222), wk = 0.0031348 k( 103) = ( 0.7227786 -0.4871389 -0.9970523), wk = 0.0031348 k( 104) = ( 0.7170663 -0.4722702 -0.9700824), wk = 0.0031348 k( 105) = ( 0.7113540 -0.4574015 -0.9431126), wk = 0.0031348 k( 106) = ( 0.7056417 -0.4425328 -0.9161427), wk = 0.0031348 k( 107) = ( 0.6999295 -0.4276641 -0.8891729), wk = 0.0031348 k( 108) = ( 0.6942172 -0.4127954 -0.8622030), wk = 0.0031348 k( 109) = ( 0.6885049 -0.3979266 -0.8352332), wk = 0.0031348 k( 110) = ( 0.6827927 -0.3830579 -0.8082633), wk = 0.0031348 k( 111) = ( 0.6770804 -0.3681892 -0.7812934), wk = 0.0031348 k( 112) = ( 0.6713681 -0.3533205 -0.7543236), wk = 0.0031348 k( 113) = ( 0.6656559 -0.3384518 -0.7273537), wk = 0.0031348 k( 114) = ( 0.6599436 -0.3235831 -0.7003839), wk = 0.0031348 k( 115) = ( 0.6542313 -0.3087144 -0.6734140), wk = 0.0031348 k( 116) = ( 0.6485190 -0.2938457 -0.6464442), wk = 0.0031348 k( 117) = ( 0.6428068 -0.2789770 -0.6194743), wk = 0.0031348 k( 118) = ( 0.6370945 -0.2641082 -0.5925045), wk = 0.0031348 k( 119) = ( 0.6313822 -0.2492395 -0.5655346), wk = 0.0031348 k( 120) = ( 0.6256700 -0.2343708 -0.5385647), wk = 0.0031348 k( 121) = ( 0.6199577 -0.2195021 -0.5115948), wk = 0.0031348 k( 122) = ( 0.6142454 -0.2046334 -0.4846250), wk = 0.0031348 k( 123) = ( 0.6085331 -0.1897647 -0.4576551), wk = 0.0031348 k( 124) = ( 0.6028209 -0.1748960 -0.4306853), wk = 0.0031348 k( 125) = ( 0.5971086 -0.1600272 -0.4037154), wk = 0.0031348 k( 126) = ( 0.5913963 -0.1451585 -0.3767456), wk = 0.0031348 k( 127) = ( 0.5856841 -0.1302898 -0.3497757), wk = 0.0031348 k( 128) = ( 0.5799718 -0.1154211 -0.3228058), wk = 0.0031348 k( 129) = ( 0.5742595 -0.1005524 -0.2958360), wk = 0.0031348 k( 130) = ( 0.5685472 -0.0856837 -0.2688661), wk = 0.0031348 k( 131) = ( 0.5628350 -0.0708150 -0.2418963), wk = 0.0031348 k( 132) = ( 0.5571227 -0.0559463 -0.2149264), wk = 0.0031348 k( 133) = ( 0.5514104 -0.0410776 -0.1879566), wk = 0.0031348 k( 134) = ( 0.5456982 -0.0262089 -0.1609867), wk = 0.0031348 k( 135) = ( 0.5399859 -0.0113401 -0.1340168), wk = 0.0031348 k( 136) = ( 0.5342736 0.0035286 -0.1070470), wk = 0.0031348 k( 137) = ( 0.5285614 0.0183973 -0.0800771), wk = 0.0031348 k( 138) = ( 0.5228491 0.0332660 -0.0531072), wk = 0.0031348 k( 139) = ( 0.5171368 0.0481347 -0.0261374), wk = 0.0031348 k( 140) = ( 0.5114245 0.0630034 0.0008325), wk = 0.0031348 k( 141) = ( 0.5057123 0.0778721 0.0278023), wk = 0.0031348 k( 142) = ( 0.5000000 0.0927409 0.0547722), wk = 0.0031348 k( 143) = ( 0.5000000 0.0927409 0.0547722), wk = 0.0031348 k( 144) = ( 0.4705882 0.0872855 0.0515503), wk = 0.0031348 k( 145) = ( 0.4411765 0.0818302 0.0483284), wk = 0.0031348 k( 146) = ( 0.4117647 0.0763748 0.0451065), wk = 0.0031348 k( 147) = ( 0.3823529 0.0709195 0.0418846), wk = 0.0031348 k( 148) = ( 0.3529412 0.0654641 0.0386627), wk = 0.0031348 k( 149) = ( 0.3235294 0.0600088 0.0354408), wk = 0.0031348 k( 150) = ( 0.2941177 0.0545534 0.0322189), wk = 0.0031348 k( 151) = ( 0.2647059 0.0490981 0.0289970), wk = 0.0031348 k( 152) = ( 0.2352941 0.0436428 0.0257751), wk = 0.0031348 k( 153) = ( 0.2058823 0.0381874 0.0225533), wk = 0.0031348 k( 154) = ( 0.1764706 0.0327321 0.0193314), wk = 0.0031348 k( 155) = ( 0.1470588 0.0272767 0.0161095), wk = 0.0031348 k( 156) = ( 0.1176471 0.0218214 0.0128876), wk = 0.0031348 k( 157) = ( 0.0882353 0.0163660 0.0096657), wk = 0.0031348 k( 158) = ( 0.0588235 0.0109107 0.0064438), wk = 0.0031348 k( 159) = ( 0.0294118 0.0054553 0.0032219), wk = 0.0031348 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 162) = ( 0.0057153 -0.0148765 -0.0269840), wk = 0.0031348 k( 163) = ( 0.0114305 -0.0297530 -0.0539679), wk = 0.0031348 k( 164) = ( 0.0171458 -0.0446295 -0.0809519), wk = 0.0031348 k( 165) = ( 0.0228610 -0.0595060 -0.1079359), wk = 0.0031348 k( 166) = ( 0.0285763 -0.0743825 -0.1349199), wk = 0.0031348 k( 167) = ( 0.0342915 -0.0892589 -0.1619038), wk = 0.0031348 k( 168) = ( 0.0400068 -0.1041354 -0.1888878), wk = 0.0031348 k( 169) = ( 0.0457221 -0.1190119 -0.2158717), wk = 0.0031348 k( 170) = ( 0.0514373 -0.1338884 -0.2428557), wk = 0.0031348 k( 171) = ( 0.0571526 -0.1487649 -0.2698397), wk = 0.0031348 k( 172) = ( 0.0628679 -0.1636414 -0.2968237), wk = 0.0031348 k( 173) = ( 0.0685831 -0.1785179 -0.3238076), wk = 0.0031348 k( 174) = ( 0.0742984 -0.1933944 -0.3507916), wk = 0.0031348 k( 175) = ( 0.0800136 -0.2082709 -0.3777756), wk = 0.0031348 k( 176) = ( 0.0857289 -0.2231474 -0.4047595), wk = 0.0031348 k( 177) = ( 0.0914442 -0.2380239 -0.4317435), wk = 0.0031348 k( 178) = ( 0.0971594 -0.2529003 -0.4587274), wk = 0.0031348 k( 179) = ( 0.1028747 -0.2677768 -0.4857114), wk = 0.0031348 k( 180) = ( 0.1085899 -0.2826533 -0.5126954), wk = 0.0031348 k( 181) = ( 0.1143052 -0.2975298 -0.5396794), wk = 0.0031348 k( 182) = ( 0.1200204 -0.3124063 -0.5666633), wk = 0.0031348 k( 183) = ( 0.1257357 -0.3272828 -0.5936473), wk = 0.0031348 k( 184) = ( 0.1314510 -0.3421593 -0.6206313), wk = 0.0031348 k( 185) = ( 0.1371662 -0.3570358 -0.6476153), wk = 0.0031348 k( 186) = ( 0.1428815 -0.3719123 -0.6745992), wk = 0.0031348 k( 187) = ( 0.1485967 -0.3867888 -0.7015832), wk = 0.0031348 k( 188) = ( 0.1543120 -0.4016653 -0.7285672), wk = 0.0031348 k( 189) = ( 0.1600273 -0.4165417 -0.7555511), wk = 0.0031348 k( 190) = ( 0.1657425 -0.4314182 -0.7825351), wk = 0.0031348 k( 191) = ( 0.1714578 -0.4462947 -0.8095191), wk = 0.0031348 k( 192) = ( 0.1771730 -0.4611712 -0.8365030), wk = 0.0031348 k( 193) = ( 0.1828883 -0.4760477 -0.8634870), wk = 0.0031348 k( 194) = ( 0.1886036 -0.4909242 -0.8904710), wk = 0.0031348 k( 195) = ( 0.1943188 -0.5058007 -0.9174549), wk = 0.0031348 k( 196) = ( 0.2000341 -0.5206772 -0.9444389), wk = 0.0031348 k( 197) = ( 0.2057493 -0.5355537 -0.9714229), wk = 0.0031348 k( 198) = ( 0.2114646 -0.5504302 -0.9984069), wk = 0.0031348 k( 199) = ( 0.2171799 -0.5653067 -1.0253908), wk = 0.0031348 k( 200) = ( 0.2228951 -0.5801831 -1.0523748), wk = 0.0031348 k( 201) = ( 0.2286104 -0.5950596 -1.0793587), wk = 0.0031348 k( 202) = ( 0.2343256 -0.6099361 -1.1063427), wk = 0.0031348 k( 203) = ( 0.2400409 -0.6248126 -1.1333267), wk = 0.0031348 k( 204) = ( 0.2457561 -0.6396891 -1.1603107), wk = 0.0031348 k( 205) = ( 0.2514714 -0.6545656 -1.1872946), wk = 0.0031348 k( 206) = ( 0.2571867 -0.6694421 -1.2142786), wk = 0.0031348 k( 207) = ( 0.2629019 -0.6843186 -1.2412626), wk = 0.0031348 k( 208) = ( 0.2686172 -0.6991951 -1.2682465), wk = 0.0031348 k( 209) = ( 0.2743324 -0.7140716 -1.2952305), wk = 0.0031348 k( 210) = ( 0.2800477 -0.7289481 -1.3222145), wk = 0.0031348 k( 211) = ( 0.2857630 -0.7438245 -1.3491984), wk = 0.0031348 k( 212) = ( 0.2914782 -0.7587010 -1.3761824), wk = 0.0031348 k( 213) = ( 0.2971935 -0.7735775 -1.4031664), wk = 0.0031348 k( 214) = ( 0.3029087 -0.7884540 -1.4301503), wk = 0.0031348 k( 215) = ( 0.3086240 -0.8033305 -1.4571343), wk = 0.0031348 k( 216) = ( 0.3143393 -0.8182070 -1.4841183), wk = 0.0031348 k( 217) = ( 0.3200545 -0.8330835 -1.5111023), wk = 0.0031348 k( 218) = ( 0.3257698 -0.8479600 -1.5380862), wk = 0.0031348 k( 219) = ( 0.3314850 -0.8628365 -1.5650702), wk = 0.0031348 k( 220) = ( 0.3372003 -0.8777130 -1.5920542), wk = 0.0031348 k( 221) = ( 0.6627997 -0.7849721 -1.5372820), wk = 0.0031348 k( 222) = ( 0.6571859 -0.7547061 -1.5372820), wk = 0.0031348 k( 223) = ( 0.6515722 -0.7244402 -1.5372820), wk = 0.0031348 k( 224) = ( 0.6459584 -0.6941742 -1.5372820), wk = 0.0031348 k( 225) = ( 0.6403446 -0.6639083 -1.5372820), wk = 0.0031348 k( 226) = ( 0.6347308 -0.6336423 -1.5372820), wk = 0.0031348 k( 227) = ( 0.6291170 -0.6033763 -1.5372820), wk = 0.0031348 k( 228) = ( 0.6235032 -0.5731104 -1.5372820), wk = 0.0031348 k( 229) = ( 0.6178894 -0.5428444 -1.5372820), wk = 0.0031348 k( 230) = ( 0.6122757 -0.5125784 -1.5372820), wk = 0.0031348 k( 231) = ( 0.6066619 -0.4823125 -1.5372820), wk = 0.0031348 k( 232) = ( 0.6010481 -0.4520465 -1.5372820), wk = 0.0031348 k( 233) = ( 0.5954343 -0.4217805 -1.5372820), wk = 0.0031348 k( 234) = ( 0.5898205 -0.3915146 -1.5372820), wk = 0.0031348 k( 235) = ( 0.5842067 -0.3612486 -1.5372820), wk = 0.0031348 k( 236) = ( 0.5785930 -0.3309827 -1.5372820), wk = 0.0031348 k( 237) = ( 0.5729792 -0.3007167 -1.5372820), wk = 0.0031348 k( 238) = ( 0.5673654 -0.2704507 -1.5372820), wk = 0.0031348 k( 239) = ( 0.5617516 -0.2401848 -1.5372820), wk = 0.0031348 k( 240) = ( 0.5561378 -0.2099188 -1.5372820), wk = 0.0031348 k( 241) = ( 0.5505241 -0.1796528 -1.5372820), wk = 0.0031348 k( 242) = ( 0.5449103 -0.1493869 -1.5372820), wk = 0.0031348 k( 243) = ( 0.5392965 -0.1191209 -1.5372820), wk = 0.0031348 k( 244) = ( 0.5336827 -0.0888549 -1.5372820), wk = 0.0031348 k( 245) = ( 0.5280689 -0.0585890 -1.5372820), wk = 0.0031348 k( 246) = ( 0.5224551 -0.0283230 -1.5372820), wk = 0.0031348 k( 247) = ( 0.5168413 0.0019430 -1.5372820), wk = 0.0031348 k( 248) = ( 0.5112276 0.0322089 -1.5372820), wk = 0.0031348 k( 249) = ( 0.5056138 0.0624749 -1.5372820), wk = 0.0031348 k( 250) = ( 0.5000000 0.0927409 -1.5372820), wk = 0.0031348 k( 251) = ( 0.5000000 0.0927409 -1.5372820), wk = 0.0031348 k( 252) = ( 0.5271333 0.0977736 -1.5281533), wk = 0.0031348 k( 253) = ( 0.5542666 0.1028063 -1.5190246), wk = 0.0031348 k( 254) = ( 0.5813999 0.1078390 -1.5098959), wk = 0.0031348 k( 255) = ( 0.6085331 0.1128718 -1.5007672), wk = 0.0031348 k( 256) = ( 0.6356664 0.1179045 -1.4916385), wk = 0.0031348 k( 257) = ( 0.6627997 0.1229372 -1.4825098), wk = 0.0031348 k( 258) = ( 0.6627997 0.1229372 -1.4825098), wk = 0.0031348 k( 259) = ( 0.6594773 0.1223210 -1.4511367), wk = 0.0031348 k( 260) = ( 0.6561548 0.1217047 -1.4197636), wk = 0.0031348 k( 261) = ( 0.6528324 0.1210885 -1.3883905), wk = 0.0031348 k( 262) = ( 0.6495099 0.1204722 -1.3570174), wk = 0.0031348 k( 263) = ( 0.6461875 0.1198560 -1.3256443), wk = 0.0031348 k( 264) = ( 0.6428651 0.1192397 -1.2942712), wk = 0.0031348 k( 265) = ( 0.6395426 0.1186235 -1.2628981), wk = 0.0031348 k( 266) = ( 0.6362202 0.1180072 -1.2315250), wk = 0.0031348 k( 267) = ( 0.6328977 0.1173910 -1.2001519), wk = 0.0031348 k( 268) = ( 0.6295753 0.1167747 -1.1687788), wk = 0.0031348 k( 269) = ( 0.6262528 0.1161585 -1.1374057), wk = 0.0031348 k( 270) = ( 0.6229304 0.1155422 -1.1060326), wk = 0.0031348 k( 271) = ( 0.6196080 0.1149259 -1.0746595), wk = 0.0031348 k( 272) = ( 0.6162855 0.1143097 -1.0432864), wk = 0.0031348 k( 273) = ( 0.6129631 0.1136934 -1.0119133), wk = 0.0031348 k( 274) = ( 0.6096406 0.1130772 -0.9805402), wk = 0.0031348 k( 275) = ( 0.6063182 0.1124609 -0.9491671), wk = 0.0031348 k( 276) = ( 0.6029957 0.1118447 -0.9177940), wk = 0.0031348 k( 277) = ( 0.5996733 0.1112284 -0.8864209), wk = 0.0031348 k( 278) = ( 0.5963508 0.1106122 -0.8550478), wk = 0.0031348 k( 279) = ( 0.5930284 0.1099959 -0.8236747), wk = 0.0031348 k( 280) = ( 0.5897060 0.1093797 -0.7923015), wk = 0.0031348 k( 281) = ( 0.5863835 0.1087634 -0.7609284), wk = 0.0031348 k( 282) = ( 0.5830611 0.1081472 -0.7295554), wk = 0.0031348 k( 283) = ( 0.5797386 0.1075309 -0.6981823), wk = 0.0031348 k( 284) = ( 0.5764162 0.1069147 -0.6668091), wk = 0.0031348 k( 285) = ( 0.5730937 0.1062984 -0.6354361), wk = 0.0031348 k( 286) = ( 0.5697713 0.1056822 -0.6040630), wk = 0.0031348 k( 287) = ( 0.5664489 0.1050659 -0.5726899), wk = 0.0031348 k( 288) = ( 0.5631264 0.1044497 -0.5413167), wk = 0.0031348 k( 289) = ( 0.5598040 0.1038334 -0.5099436), wk = 0.0031348 k( 290) = ( 0.5564815 0.1032172 -0.4785705), wk = 0.0031348 k( 291) = ( 0.5531591 0.1026009 -0.4471974), wk = 0.0031348 k( 292) = ( 0.5498367 0.1019846 -0.4158243), wk = 0.0031348 k( 293) = ( 0.5465142 0.1013684 -0.3844512), wk = 0.0031348 k( 294) = ( 0.5431918 0.1007521 -0.3530781), wk = 0.0031348 k( 295) = ( 0.5398693 0.1001359 -0.3217051), wk = 0.0031348 k( 296) = ( 0.5365469 0.0995196 -0.2903319), wk = 0.0031348 k( 297) = ( 0.5332244 0.0989034 -0.2589588), wk = 0.0031348 k( 298) = ( 0.5299020 0.0982871 -0.2275857), wk = 0.0031348 k( 299) = ( 0.5265796 0.0976709 -0.1962126), wk = 0.0031348 k( 300) = ( 0.5232571 0.0970546 -0.1648395), wk = 0.0031348 k( 301) = ( 0.5199347 0.0964384 -0.1334664), wk = 0.0031348 k( 302) = ( 0.5166122 0.0958221 -0.1020933), wk = 0.0031348 k( 303) = ( 0.5132898 0.0952059 -0.0707202), wk = 0.0031348 k( 304) = ( 0.5099673 0.0945896 -0.0393471), wk = 0.0031348 k( 305) = ( 0.5066449 0.0939734 -0.0079740), wk = 0.0031348 k( 306) = ( 0.5033224 0.0933571 0.0233991), wk = 0.0031348 k( 307) = ( 0.5000000 0.0927409 0.0547722), wk = 0.0031348 k( 308) = ( 0.5000000 -1.3014713 -0.7686410), wk = 0.0031348 k( 309) = ( 0.5296000 -1.2930403 -0.7636617), wk = 0.0031348 k( 310) = ( 0.5591999 -1.2846093 -0.7586824), wk = 0.0031348 k( 311) = ( 0.5887998 -1.2761783 -0.7537031), wk = 0.0031348 k( 312) = ( 0.6183998 -1.2677473 -0.7487238), wk = 0.0031348 k( 313) = ( 0.6479997 -1.2593163 -0.7437445), wk = 0.0031348 k( 314) = ( 0.6775997 -1.2508854 -0.7387653), wk = 0.0031348 k( 315) = ( 0.7071996 -1.2424544 -0.7337860), wk = 0.0031348 k( 316) = ( 0.7367996 -1.2340234 -0.7288067), wk = 0.0031348 k( 317) = ( 0.7663995 -1.2255924 -0.7238274), wk = 0.0031348 k( 318) = ( 0.7959995 -1.2171614 -0.7188481), wk = 0.0031348 k( 319) = ( 0.8255994 -1.2087304 -0.7138688), wk = 0.0031348 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0098039 -0.0000000 -0.0000000), wk = 0.0031348 k( 3) = ( 0.0196078 -0.0000000 -0.0000000), wk = 0.0031348 k( 4) = ( 0.0294118 -0.0000000 -0.0000000), wk = 0.0031348 k( 5) = ( 0.0392157 0.0000000 -0.0000000), wk = 0.0031348 k( 6) = ( 0.0490196 -0.0000000 0.0000000), wk = 0.0031348 k( 7) = ( 0.0588235 -0.0000000 0.0000000), wk = 0.0031348 k( 8) = ( 0.0686275 -0.0000000 -0.0000000), wk = 0.0031348 k( 9) = ( 0.0784314 0.0000000 -0.0000000), wk = 0.0031348 k( 10) = ( 0.0882353 -0.0000000 0.0000000), wk = 0.0031348 k( 11) = ( 0.0980392 -0.0000000 0.0000000), wk = 0.0031348 k( 12) = ( 0.1078431 -0.0000000 -0.0000000), wk = 0.0031348 k( 13) = ( 0.1176471 -0.0000000 0.0000000), wk = 0.0031348 k( 14) = ( 0.1274510 -0.0000000 -0.0000000), wk = 0.0031348 k( 15) = ( 0.1372549 -0.0000000 -0.0000000), wk = 0.0031348 k( 16) = ( 0.1470588 0.0000000 -0.0000000), wk = 0.0031348 k( 17) = ( 0.1568627 0.0000000 -0.0000000), wk = 0.0031348 k( 18) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031348 k( 19) = ( 0.1764706 0.0000000 -0.0000000), wk = 0.0031348 k( 20) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0031348 k( 21) = ( 0.1960784 0.0000000 0.0000000), wk = 0.0031348 k( 22) = ( 0.2058823 0.0000000 -0.0000000), wk = 0.0031348 k( 23) = ( 0.2156863 -0.0000000 -0.0000000), wk = 0.0031348 k( 24) = ( 0.2254902 -0.0000000 0.0000000), wk = 0.0031348 k( 25) = ( 0.2352941 -0.0000000 0.0000000), wk = 0.0031348 k( 26) = ( 0.2450980 -0.0000000 -0.0000000), wk = 0.0031348 k( 27) = ( 0.2549020 -0.0000000 -0.0000000), wk = 0.0031348 k( 28) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0031348 k( 29) = ( 0.2745098 -0.0000000 -0.0000000), wk = 0.0031348 k( 30) = ( 0.2843137 0.0000000 0.0000000), wk = 0.0031348 k( 31) = ( 0.2941177 -0.0000000 -0.0000000), wk = 0.0031348 k( 32) = ( 0.3039216 -0.0000000 0.0000000), wk = 0.0031348 k( 33) = ( 0.3137255 -0.0000000 0.0000000), wk = 0.0031348 k( 34) = ( 0.3235294 -0.0000000 0.0000000), wk = 0.0031348 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0031348 k( 36) = ( 0.3431373 -0.0000000 0.0000000), wk = 0.0031348 k( 37) = ( 0.3529412 0.0000000 -0.0000000), wk = 0.0031348 k( 38) = ( 0.3627451 -0.0000000 0.0000000), wk = 0.0031348 k( 39) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0031348 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0031348 k( 41) = ( 0.3921569 0.0000000 0.0000000), wk = 0.0031348 k( 42) = ( 0.4019608 -0.0000000 -0.0000000), wk = 0.0031348 k( 43) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0031348 k( 44) = ( 0.4215686 -0.0000000 0.0000000), wk = 0.0031348 k( 45) = ( 0.4313726 0.0000000 0.0000000), wk = 0.0031348 k( 46) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0031348 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0031348 k( 48) = ( 0.4607843 0.0000000 0.0000000), wk = 0.0031348 k( 49) = ( 0.4705882 -0.0000000 0.0000000), wk = 0.0031348 k( 50) = ( 0.4803922 0.0000000 0.0000000), wk = 0.0031348 k( 51) = ( 0.4901961 -0.0000000 -0.0000000), wk = 0.0031348 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 54) = ( 0.5000000 0.0056258 -0.0056258), wk = 0.0031348 k( 55) = ( 0.5000000 0.0112517 -0.0112516), wk = 0.0031348 k( 56) = ( 0.5000000 0.0168775 -0.0168775), wk = 0.0031348 k( 57) = ( 0.5000000 0.0225033 -0.0225033), wk = 0.0031348 k( 58) = ( 0.5000000 0.0281291 -0.0281291), wk = 0.0031348 k( 59) = ( 0.5000000 0.0337550 -0.0337549), wk = 0.0031348 k( 60) = ( 0.5000000 0.0393808 -0.0393808), wk = 0.0031348 k( 61) = ( 0.5000000 0.0450066 -0.0450066), wk = 0.0031348 k( 62) = ( 0.5000000 0.0506324 -0.0506324), wk = 0.0031348 k( 63) = ( 0.5000000 0.0562583 -0.0562583), wk = 0.0031348 k( 64) = ( 0.5000000 0.0618841 -0.0618841), wk = 0.0031348 k( 65) = ( 0.5000000 0.0675099 -0.0675099), wk = 0.0031348 k( 66) = ( 0.5000000 0.0731357 -0.0731357), wk = 0.0031348 k( 67) = ( 0.5000000 0.0787615 -0.0787616), wk = 0.0031348 k( 68) = ( 0.5000000 0.0843874 -0.0843874), wk = 0.0031348 k( 69) = ( 0.5000000 0.0900132 -0.0900132), wk = 0.0031348 k( 70) = ( 0.5000000 0.0956390 -0.0956390), wk = 0.0031348 k( 71) = ( 0.5000000 0.1012649 -0.1012648), wk = 0.0031348 k( 72) = ( 0.5000000 0.1068907 -0.1068907), wk = 0.0031348 k( 73) = ( 0.5000000 0.1125165 -0.1125165), wk = 0.0031348 k( 74) = ( 0.5000000 0.1181423 -0.1181423), wk = 0.0031348 k( 75) = ( 0.5000000 0.1237681 -0.1237681), wk = 0.0031348 k( 76) = ( 0.5000000 0.1293940 -0.1293940), wk = 0.0031348 k( 77) = ( 0.5000000 0.1350198 -0.1350198), wk = 0.0031348 k( 78) = ( 0.5000000 0.1406456 -0.1406456), wk = 0.0031348 k( 79) = ( 0.5000000 0.1462715 -0.1462714), wk = 0.0031348 k( 80) = ( 0.5000000 0.1518973 -0.1518973), wk = 0.0031348 k( 81) = ( 0.5000000 0.1575231 -0.1575231), wk = 0.0031348 k( 82) = ( 0.5000000 0.1631489 -0.1631489), wk = 0.0031348 k( 83) = ( 0.5000000 0.1687747 -0.1687747), wk = 0.0031348 k( 84) = ( 0.5000000 0.1744006 -0.1744006), wk = 0.0031348 k( 85) = ( 0.8255994 0.5000000 0.1744006), wk = 0.0031348 k( 86) = ( 0.8198872 0.5000000 0.1801128), wk = 0.0031348 k( 87) = ( 0.8141749 0.5000000 0.1858251), wk = 0.0031348 k( 88) = ( 0.8084626 0.5000000 0.1915374), wk = 0.0031348 k( 89) = ( 0.8027503 0.5000000 0.1972497), wk = 0.0031348 k( 90) = ( 0.7970381 0.5000000 0.2029619), wk = 0.0031348 k( 91) = ( 0.7913258 0.5000000 0.2086742), wk = 0.0031348 k( 92) = ( 0.7856135 0.5000000 0.2143865), wk = 0.0031348 k( 93) = ( 0.7799013 0.5000000 0.2200987), wk = 0.0031348 k( 94) = ( 0.7741890 0.5000000 0.2258110), wk = 0.0031348 k( 95) = ( 0.7684767 0.5000000 0.2315233), wk = 0.0031348 k( 96) = ( 0.7627645 0.5000000 0.2372356), wk = 0.0031348 k( 97) = ( 0.7570522 0.5000000 0.2429478), wk = 0.0031348 k( 98) = ( 0.7513399 0.5000000 0.2486601), wk = 0.0031348 k( 99) = ( 0.7456276 0.5000000 0.2543724), wk = 0.0031348 k( 100) = ( 0.7399154 0.5000000 0.2600846), wk = 0.0031348 k( 101) = ( 0.7342031 0.5000000 0.2657969), wk = 0.0031348 k( 102) = ( 0.7284908 0.5000000 0.2715092), wk = 0.0031348 k( 103) = ( 0.7227786 0.5000000 0.2772214), wk = 0.0031348 k( 104) = ( 0.7170663 0.5000000 0.2829337), wk = 0.0031348 k( 105) = ( 0.7113540 0.5000000 0.2886460), wk = 0.0031348 k( 106) = ( 0.7056417 0.5000000 0.2943583), wk = 0.0031348 k( 107) = ( 0.6999295 0.5000000 0.3000705), wk = 0.0031348 k( 108) = ( 0.6942172 0.5000000 0.3057828), wk = 0.0031348 k( 109) = ( 0.6885049 0.5000000 0.3114951), wk = 0.0031348 k( 110) = ( 0.6827927 0.5000000 0.3172073), wk = 0.0031348 k( 111) = ( 0.6770804 0.5000000 0.3229196), wk = 0.0031348 k( 112) = ( 0.6713681 0.5000000 0.3286319), wk = 0.0031348 k( 113) = ( 0.6656559 0.5000000 0.3343442), wk = 0.0031348 k( 114) = ( 0.6599436 0.5000000 0.3400564), wk = 0.0031348 k( 115) = ( 0.6542313 0.5000000 0.3457687), wk = 0.0031348 k( 116) = ( 0.6485190 0.5000000 0.3514810), wk = 0.0031348 k( 117) = ( 0.6428068 0.5000000 0.3571932), wk = 0.0031348 k( 118) = ( 0.6370945 0.5000000 0.3629055), wk = 0.0031348 k( 119) = ( 0.6313822 0.5000000 0.3686178), wk = 0.0031348 k( 120) = ( 0.6256700 0.5000000 0.3743301), wk = 0.0031348 k( 121) = ( 0.6199577 0.5000000 0.3800423), wk = 0.0031348 k( 122) = ( 0.6142454 0.5000000 0.3857546), wk = 0.0031348 k( 123) = ( 0.6085331 0.5000000 0.3914669), wk = 0.0031348 k( 124) = ( 0.6028209 0.5000000 0.3971791), wk = 0.0031348 k( 125) = ( 0.5971086 0.5000000 0.4028914), wk = 0.0031348 k( 126) = ( 0.5913963 0.5000000 0.4086037), wk = 0.0031348 k( 127) = ( 0.5856841 0.5000000 0.4143159), wk = 0.0031348 k( 128) = ( 0.5799718 0.5000000 0.4200282), wk = 0.0031348 k( 129) = ( 0.5742595 0.5000000 0.4257405), wk = 0.0031348 k( 130) = ( 0.5685472 0.5000000 0.4314527), wk = 0.0031348 k( 131) = ( 0.5628350 0.5000000 0.4371650), wk = 0.0031348 k( 132) = ( 0.5571227 0.5000000 0.4428773), wk = 0.0031348 k( 133) = ( 0.5514104 0.5000000 0.4485896), wk = 0.0031348 k( 134) = ( 0.5456982 0.5000000 0.4543018), wk = 0.0031348 k( 135) = ( 0.5399859 0.5000000 0.4600141), wk = 0.0031348 k( 136) = ( 0.5342736 0.5000000 0.4657264), wk = 0.0031348 k( 137) = ( 0.5285614 0.5000000 0.4714387), wk = 0.0031348 k( 138) = ( 0.5228491 0.5000000 0.4771509), wk = 0.0031348 k( 139) = ( 0.5171368 0.5000000 0.4828632), wk = 0.0031348 k( 140) = ( 0.5114245 0.5000000 0.4885755), wk = 0.0031348 k( 141) = ( 0.5057123 0.5000000 0.4942877), wk = 0.0031348 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 144) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0031348 k( 145) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0031348 k( 146) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0031348 k( 147) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0031348 k( 148) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0031348 k( 149) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0031348 k( 150) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0031348 k( 151) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0031348 k( 152) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0031348 k( 153) = ( 0.2058823 0.2058823 0.2058824), wk = 0.0031348 k( 154) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0031348 k( 155) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0031348 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0031348 k( 157) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0031348 k( 158) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0031348 k( 159) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0031348 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 162) = ( 0.0057153 -0.0000000 -0.0057153), wk = 0.0031348 k( 163) = ( 0.0114305 -0.0000000 -0.0114305), wk = 0.0031348 k( 164) = ( 0.0171458 0.0000000 -0.0171458), wk = 0.0031348 k( 165) = ( 0.0228610 -0.0000000 -0.0228610), wk = 0.0031348 k( 166) = ( 0.0285763 -0.0000000 -0.0285763), wk = 0.0031348 k( 167) = ( 0.0342915 -0.0000000 -0.0342915), wk = 0.0031348 k( 168) = ( 0.0400068 0.0000000 -0.0400068), wk = 0.0031348 k( 169) = ( 0.0457221 -0.0000000 -0.0457221), wk = 0.0031348 k( 170) = ( 0.0514373 -0.0000000 -0.0514373), wk = 0.0031348 k( 171) = ( 0.0571526 -0.0000000 -0.0571526), wk = 0.0031348 k( 172) = ( 0.0628679 0.0000000 -0.0628679), wk = 0.0031348 k( 173) = ( 0.0685831 -0.0000000 -0.0685831), wk = 0.0031348 k( 174) = ( 0.0742984 0.0000000 -0.0742984), wk = 0.0031348 k( 175) = ( 0.0800136 -0.0000000 -0.0800136), wk = 0.0031348 k( 176) = ( 0.0857289 -0.0000000 -0.0857289), wk = 0.0031348 k( 177) = ( 0.0914442 0.0000000 -0.0914442), wk = 0.0031348 k( 178) = ( 0.0971594 -0.0000000 -0.0971594), wk = 0.0031348 k( 179) = ( 0.1028747 -0.0000000 -0.1028747), wk = 0.0031348 k( 180) = ( 0.1085899 0.0000000 -0.1085899), wk = 0.0031348 k( 181) = ( 0.1143052 -0.0000000 -0.1143052), wk = 0.0031348 k( 182) = ( 0.1200204 0.0000000 -0.1200204), wk = 0.0031348 k( 183) = ( 0.1257357 0.0000000 -0.1257357), wk = 0.0031348 k( 184) = ( 0.1314510 -0.0000000 -0.1314510), wk = 0.0031348 k( 185) = ( 0.1371662 -0.0000000 -0.1371662), wk = 0.0031348 k( 186) = ( 0.1428815 0.0000000 -0.1428815), wk = 0.0031348 k( 187) = ( 0.1485967 0.0000000 -0.1485967), wk = 0.0031348 k( 188) = ( 0.1543120 0.0000000 -0.1543120), wk = 0.0031348 k( 189) = ( 0.1600273 -0.0000000 -0.1600273), wk = 0.0031348 k( 190) = ( 0.1657425 -0.0000000 -0.1657425), wk = 0.0031348 k( 191) = ( 0.1714578 -0.0000000 -0.1714578), wk = 0.0031348 k( 192) = ( 0.1771730 -0.0000000 -0.1771730), wk = 0.0031348 k( 193) = ( 0.1828883 -0.0000000 -0.1828883), wk = 0.0031348 k( 194) = ( 0.1886036 0.0000000 -0.1886035), wk = 0.0031348 k( 195) = ( 0.1943188 -0.0000000 -0.1943188), wk = 0.0031348 k( 196) = ( 0.2000341 -0.0000000 -0.2000341), wk = 0.0031348 k( 197) = ( 0.2057493 -0.0000000 -0.2057493), wk = 0.0031348 k( 198) = ( 0.2114646 0.0000000 -0.2114646), wk = 0.0031348 k( 199) = ( 0.2171799 0.0000000 -0.2171798), wk = 0.0031348 k( 200) = ( 0.2228951 -0.0000000 -0.2228951), wk = 0.0031348 k( 201) = ( 0.2286104 -0.0000000 -0.2286104), wk = 0.0031348 k( 202) = ( 0.2343256 -0.0000000 -0.2343256), wk = 0.0031348 k( 203) = ( 0.2400409 0.0000000 -0.2400409), wk = 0.0031348 k( 204) = ( 0.2457561 -0.0000000 -0.2457561), wk = 0.0031348 k( 205) = ( 0.2514714 0.0000000 -0.2514714), wk = 0.0031348 k( 206) = ( 0.2571867 0.0000000 -0.2571867), wk = 0.0031348 k( 207) = ( 0.2629019 -0.0000000 -0.2629019), wk = 0.0031348 k( 208) = ( 0.2686172 0.0000000 -0.2686172), wk = 0.0031348 k( 209) = ( 0.2743324 -0.0000000 -0.2743324), wk = 0.0031348 k( 210) = ( 0.2800477 0.0000000 -0.2800477), wk = 0.0031348 k( 211) = ( 0.2857630 -0.0000000 -0.2857630), wk = 0.0031348 k( 212) = ( 0.2914782 -0.0000000 -0.2914782), wk = 0.0031348 k( 213) = ( 0.2971935 -0.0000000 -0.2971935), wk = 0.0031348 k( 214) = ( 0.3029087 0.0000000 -0.3029087), wk = 0.0031348 k( 215) = ( 0.3086240 -0.0000000 -0.3086240), wk = 0.0031348 k( 216) = ( 0.3143393 0.0000000 -0.3143393), wk = 0.0031348 k( 217) = ( 0.3200545 -0.0000000 -0.3200545), wk = 0.0031348 k( 218) = ( 0.3257698 -0.0000000 -0.3257698), wk = 0.0031348 k( 219) = ( 0.3314850 0.0000000 -0.3314850), wk = 0.0031348 k( 220) = ( 0.3372003 -0.0000000 -0.3372003), wk = 0.0031348 k( 221) = ( 0.6627997 0.3372003 -0.0000000), wk = 0.0031348 k( 222) = ( 0.6571859 0.3428141 0.0000000), wk = 0.0031348 k( 223) = ( 0.6515722 0.3484278 -0.0000000), wk = 0.0031348 k( 224) = ( 0.6459584 0.3540416 -0.0000000), wk = 0.0031348 k( 225) = ( 0.6403446 0.3596554 0.0000000), wk = 0.0031348 k( 226) = ( 0.6347308 0.3652692 -0.0000000), wk = 0.0031348 k( 227) = ( 0.6291170 0.3708830 0.0000000), wk = 0.0031348 k( 228) = ( 0.6235032 0.3764968 0.0000000), wk = 0.0031348 k( 229) = ( 0.6178894 0.3821105 -0.0000000), wk = 0.0031348 k( 230) = ( 0.6122757 0.3877243 -0.0000000), wk = 0.0031348 k( 231) = ( 0.6066619 0.3933381 -0.0000000), wk = 0.0031348 k( 232) = ( 0.6010481 0.3989519 -0.0000000), wk = 0.0031348 k( 233) = ( 0.5954343 0.4045657 0.0000000), wk = 0.0031348 k( 234) = ( 0.5898205 0.4101795 0.0000000), wk = 0.0031348 k( 235) = ( 0.5842067 0.4157932 0.0000000), wk = 0.0031348 k( 236) = ( 0.5785930 0.4214070 0.0000000), wk = 0.0031348 k( 237) = ( 0.5729792 0.4270208 0.0000000), wk = 0.0031348 k( 238) = ( 0.5673654 0.4326346 0.0000000), wk = 0.0031348 k( 239) = ( 0.5617516 0.4382484 0.0000000), wk = 0.0031348 k( 240) = ( 0.5561378 0.4438622 0.0000000), wk = 0.0031348 k( 241) = ( 0.5505241 0.4494760 0.0000000), wk = 0.0031348 k( 242) = ( 0.5449103 0.4550897 0.0000000), wk = 0.0031348 k( 243) = ( 0.5392965 0.4607035 0.0000000), wk = 0.0031348 k( 244) = ( 0.5336827 0.4663173 0.0000000), wk = 0.0031348 k( 245) = ( 0.5280689 0.4719311 0.0000000), wk = 0.0031348 k( 246) = ( 0.5224551 0.4775449 0.0000000), wk = 0.0031348 k( 247) = ( 0.5168413 0.4831587 0.0000000), wk = 0.0031348 k( 248) = ( 0.5112276 0.4887724 0.0000000), wk = 0.0031348 k( 249) = ( 0.5056138 0.4943862 0.0000000), wk = 0.0031348 k( 250) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031348 k( 251) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031348 k( 252) = ( 0.5271333 0.5271333 0.0290668), wk = 0.0031348 k( 253) = ( 0.5542666 0.5542666 0.0581335), wk = 0.0031348 k( 254) = ( 0.5813999 0.5813999 0.0872003), wk = 0.0031348 k( 255) = ( 0.6085331 0.6085331 0.1162670), wk = 0.0031348 k( 256) = ( 0.6356664 0.6356664 0.1453338), wk = 0.0031348 k( 257) = ( 0.6627997 0.6627997 0.1744006), wk = 0.0031348 k( 258) = ( 0.6627997 0.6627997 0.1744006), wk = 0.0031348 k( 259) = ( 0.6594773 0.6594773 0.1810455), wk = 0.0031348 k( 260) = ( 0.6561548 0.6561548 0.1876903), wk = 0.0031348 k( 261) = ( 0.6528324 0.6528324 0.1943352), wk = 0.0031348 k( 262) = ( 0.6495099 0.6495099 0.2009801), wk = 0.0031348 k( 263) = ( 0.6461875 0.6461875 0.2076250), wk = 0.0031348 k( 264) = ( 0.6428651 0.6428651 0.2142699), wk = 0.0031348 k( 265) = ( 0.6395426 0.6395426 0.2209148), wk = 0.0031348 k( 266) = ( 0.6362202 0.6362202 0.2275597), wk = 0.0031348 k( 267) = ( 0.6328977 0.6328977 0.2342046), wk = 0.0031348 k( 268) = ( 0.6295753 0.6295753 0.2408494), wk = 0.0031348 k( 269) = ( 0.6262528 0.6262528 0.2474943), wk = 0.0031348 k( 270) = ( 0.6229304 0.6229304 0.2541392), wk = 0.0031348 k( 271) = ( 0.6196080 0.6196080 0.2607841), wk = 0.0031348 k( 272) = ( 0.6162855 0.6162855 0.2674290), wk = 0.0031348 k( 273) = ( 0.6129631 0.6129631 0.2740739), wk = 0.0031348 k( 274) = ( 0.6096406 0.6096406 0.2807188), wk = 0.0031348 k( 275) = ( 0.6063182 0.6063182 0.2873636), wk = 0.0031348 k( 276) = ( 0.6029957 0.6029957 0.2940085), wk = 0.0031348 k( 277) = ( 0.5996733 0.5996733 0.3006534), wk = 0.0031348 k( 278) = ( 0.5963508 0.5963508 0.3072983), wk = 0.0031348 k( 279) = ( 0.5930284 0.5930284 0.3139432), wk = 0.0031348 k( 280) = ( 0.5897060 0.5897060 0.3205881), wk = 0.0031348 k( 281) = ( 0.5863835 0.5863835 0.3272330), wk = 0.0031348 k( 282) = ( 0.5830611 0.5830611 0.3338778), wk = 0.0031348 k( 283) = ( 0.5797386 0.5797386 0.3405227), wk = 0.0031348 k( 284) = ( 0.5764162 0.5764162 0.3471676), wk = 0.0031348 k( 285) = ( 0.5730937 0.5730937 0.3538125), wk = 0.0031348 k( 286) = ( 0.5697713 0.5697713 0.3604574), wk = 0.0031348 k( 287) = ( 0.5664489 0.5664489 0.3671023), wk = 0.0031348 k( 288) = ( 0.5631264 0.5631264 0.3737472), wk = 0.0031348 k( 289) = ( 0.5598040 0.5598040 0.3803920), wk = 0.0031348 k( 290) = ( 0.5564815 0.5564815 0.3870369), wk = 0.0031348 k( 291) = ( 0.5531591 0.5531591 0.3936818), wk = 0.0031348 k( 292) = ( 0.5498367 0.5498367 0.4003267), wk = 0.0031348 k( 293) = ( 0.5465142 0.5465142 0.4069716), wk = 0.0031348 k( 294) = ( 0.5431918 0.5431918 0.4136165), wk = 0.0031348 k( 295) = ( 0.5398693 0.5398693 0.4202614), wk = 0.0031348 k( 296) = ( 0.5365469 0.5365469 0.4269062), wk = 0.0031348 k( 297) = ( 0.5332244 0.5332244 0.4335511), wk = 0.0031348 k( 298) = ( 0.5299020 0.5299020 0.4401960), wk = 0.0031348 k( 299) = ( 0.5265796 0.5265796 0.4468409), wk = 0.0031348 k( 300) = ( 0.5232571 0.5232571 0.4534858), wk = 0.0031348 k( 301) = ( 0.5199347 0.5199347 0.4601307), wk = 0.0031348 k( 302) = ( 0.5166122 0.5166122 0.4667756), wk = 0.0031348 k( 303) = ( 0.5132898 0.5132898 0.4734205), wk = 0.0031348 k( 304) = ( 0.5099673 0.5099673 0.4800653), wk = 0.0031348 k( 305) = ( 0.5066449 0.5066449 0.4867102), wk = 0.0031348 k( 306) = ( 0.5033224 0.5033224 0.4933551), wk = 0.0031348 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 308) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 309) = ( 0.5296000 0.0306546 0.0306546), wk = 0.0031348 k( 310) = ( 0.5591999 0.0613091 0.0613091), wk = 0.0031348 k( 311) = ( 0.5887998 0.0919637 0.0919637), wk = 0.0031348 k( 312) = ( 0.6183998 0.1226183 0.1226183), wk = 0.0031348 k( 313) = ( 0.6479997 0.1532729 0.1532729), wk = 0.0031348 k( 314) = ( 0.6775997 0.1839274 0.1839274), wk = 0.0031348 k( 315) = ( 0.7071996 0.2145820 0.2145820), wk = 0.0031348 k( 316) = ( 0.7367996 0.2452366 0.2452366), wk = 0.0031348 k( 317) = ( 0.7663995 0.2758911 0.2758911), wk = 0.0031348 k( 318) = ( 0.7959995 0.3065457 0.3065457), wk = 0.0031348 k( 319) = ( 0.8255994 0.3372003 0.3372003), wk = 0.0031348 Dense grid: 73431 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 36155 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 254, 40) NL pseudopotentials 0.17 Mb ( 127, 88) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.02 Mb ( 2042) G-vector shells 0.01 Mb ( 1663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 254, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) The potential is recalculated from file : ./ZrBrN.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.6 secs Computing kpt #: 2 total cpu time spent up to now is 6.1 secs Computing kpt #: 3 total cpu time spent up to now is 7.6 secs Computing kpt #: 4 total cpu time spent up to now is 9.3 secs Computing kpt #: 5 total cpu time spent up to now is 10.8 secs Computing kpt #: 6 total cpu time spent up to now is 12.3 secs Computing kpt #: 7 total cpu time spent up to now is 13.7 secs Computing kpt #: 8 total cpu time spent up to now is 15.2 secs Computing kpt #: 9 total cpu time spent up to now is 16.6 secs Computing kpt #: 10 total cpu time spent up to now is 18.2 secs Computing kpt #: 11 total cpu time spent up to now is 19.6 secs Computing kpt #: 12 total cpu time spent up to now is 21.0 secs Computing kpt #: 13 total cpu time spent up to now is 22.3 secs Computing kpt #: 14 total cpu time spent up to now is 23.5 secs Computing kpt #: 15 total cpu time spent up to now is 24.7 secs Computing kpt #: 16 total cpu time spent up to now is 25.9 secs Computing kpt #: 17 total cpu time spent up to now is 27.1 secs Computing kpt #: 18 total cpu time spent up to now is 28.3 secs Computing kpt #: 19 total cpu time spent up to now is 29.5 secs Computing kpt #: 20 total cpu time spent up to now is 30.6 secs Computing kpt #: 21 total cpu time spent up to now is 31.8 secs Computing kpt #: 22 total cpu time spent up to now is 33.0 secs Computing kpt #: 23 total cpu time spent up to now is 34.2 secs Computing kpt #: 24 total cpu time spent up to now is 35.4 secs Computing kpt #: 25 total cpu time spent up to now is 36.6 secs Computing kpt #: 26 total cpu time spent up to now is 37.7 secs Computing kpt #: 27 total cpu time spent up to now is 38.9 secs Computing kpt #: 28 total cpu time spent up to now is 40.1 secs Computing kpt #: 29 total cpu time spent up to now is 41.3 secs Computing kpt #: 30 total cpu time spent up to now is 42.5 secs Computing kpt #: 31 total cpu time spent up to now is 43.7 secs Computing kpt #: 32 total cpu time spent up to now is 45.1 secs Computing kpt #: 33 total cpu time spent up to now is 46.5 secs Computing kpt #: 34 total cpu time spent up to now is 47.9 secs Computing kpt #: 35 total cpu time spent up to now is 49.4 secs Computing kpt #: 36 total cpu time spent up to now is 50.8 secs Computing kpt #: 37 total cpu time spent up to now is 52.3 secs Computing kpt #: 38 total cpu time spent up to now is 53.9 secs Computing kpt #: 39 total cpu time spent up to now is 55.4 secs Computing kpt #: 40 total cpu time spent up to now is 57.8 secs Computing kpt #: 41 total cpu time spent up to now is 59.4 secs Computing kpt #: 42 total cpu time spent up to now is 61.0 secs Computing kpt #: 43 total cpu time spent up to now is 62.7 secs Computing kpt #: 44 total cpu time spent up to now is 64.6 secs Computing kpt #: 45 total cpu time spent up to now is 66.2 secs Computing kpt #: 46 total cpu time spent up to now is 68.0 secs Computing kpt #: 47 total cpu time spent up to now is 69.9 secs Computing kpt #: 48 total cpu time spent up to now is 71.7 secs Computing kpt #: 49 total cpu time spent up to now is 73.6 secs Computing kpt #: 50 total cpu time spent up to now is 75.6 secs Computing kpt #: 51 total cpu time spent up to now is 77.5 secs Computing kpt #: 52 total cpu time spent up to now is 79.4 secs Computing kpt #: 53 total cpu time spent up to now is 81.2 secs Computing kpt #: 54 total cpu time spent up to now is 83.2 secs Computing kpt #: 55 total cpu time spent up to now is 85.2 secs Computing kpt #: 56 total cpu time spent up to now is 87.1 secs Computing kpt #: 57 total cpu time spent up to now is 89.0 secs Computing kpt #: 58 total cpu time spent up to now is 90.8 secs Computing kpt #: 59 total cpu time spent up to now is 92.7 secs Computing kpt #: 60 total cpu time spent up to now is 94.3 secs Computing kpt #: 61 total cpu time spent up to now is 96.1 secs Computing kpt #: 62 total cpu time spent up to now is 98.0 secs Computing kpt #: 63 total cpu time spent up to now is 99.5 secs Computing kpt #: 64 total cpu time spent up to now is 101.1 secs Computing kpt #: 65 total cpu time spent up to now is 102.7 secs Computing kpt #: 66 total cpu time spent up to now is 104.3 secs Computing kpt #: 67 total cpu time spent up to now is 105.9 secs Computing kpt #: 68 total cpu time spent up to now is 107.5 secs Computing kpt #: 69 total cpu time spent up to now is 109.0 secs Computing kpt #: 70 total cpu time spent up to now is 110.6 secs Computing kpt #: 71 total cpu time spent up to now is 112.2 secs Computing kpt #: 72 total cpu time spent up to now is 113.7 secs Computing kpt #: 73 total cpu time spent up to now is 115.2 secs Computing kpt #: 74 total cpu time spent up to now is 116.7 secs Computing kpt #: 75 total cpu time spent up to now is 118.2 secs Computing kpt #: 76 total cpu time spent up to now is 119.6 secs Computing kpt #: 77 total cpu time spent up to now is 121.1 secs Computing kpt #: 78 total cpu time spent up to now is 122.5 secs Computing kpt #: 79 total cpu time spent up to now is 124.0 secs Computing kpt #: 80 total cpu time spent up to now is 125.4 secs Computing kpt #: 81 total cpu time spent up to now is 126.8 secs Computing kpt #: 82 total cpu time spent up to now is 128.2 secs Computing kpt #: 83 total cpu time spent up to now is 129.6 secs Computing kpt #: 84 total cpu time spent up to now is 131.1 secs Computing kpt #: 85 total cpu time spent up to now is 132.5 secs Computing kpt #: 86 total cpu time spent up to now is 133.9 secs Computing kpt #: 87 total cpu time spent up to now is 135.4 secs Computing kpt #: 88 total cpu time spent up to now is 136.8 secs Computing kpt #: 89 total cpu time spent up to now is 140.4 secs Computing kpt #: 90 total cpu time spent up to now is 141.9 secs Computing kpt #: 91 total cpu time spent up to now is 143.3 secs Computing kpt #: 92 total cpu time spent up to now is 144.8 secs Computing kpt #: 93 total cpu time spent up to now is 146.3 secs Computing kpt #: 94 total cpu time spent up to now is 147.8 secs Computing kpt #: 95 total cpu time spent up to now is 149.2 secs Computing kpt #: 96 total cpu time spent up to now is 150.7 secs Computing kpt #: 97 total cpu time spent up to now is 152.2 secs Computing kpt #: 98 total cpu time spent up to now is 153.6 secs Computing kpt #: 99 total cpu time spent up to now is 155.1 secs Computing kpt #: 100 total cpu time spent up to now is 156.5 secs Computing kpt #: 101 total cpu time spent up to now is 157.9 secs Computing kpt #: 102 total cpu time spent up to now is 159.4 secs Computing kpt #: 103 total cpu time spent up to now is 160.9 secs Computing kpt #: 104 total cpu time spent up to now is 162.4 secs Computing kpt #: 105 total cpu time spent up to now is 163.9 secs Computing kpt #: 106 total cpu time spent up to now is 165.4 secs Computing kpt #: 107 total cpu time spent up to now is 166.9 secs Computing kpt #: 108 total cpu time spent up to now is 168.3 secs Computing kpt #: 109 total cpu time spent up to now is 169.8 secs Computing kpt #: 110 total cpu time spent up to now is 171.2 secs Computing kpt #: 111 total cpu time spent up to now is 172.6 secs Computing kpt #: 112 total cpu time spent up to now is 173.8 secs Computing kpt #: 113 total cpu time spent up to now is 175.0 secs Computing kpt #: 114 total cpu time spent up to now is 176.1 secs Computing kpt #: 115 total cpu time spent up to now is 177.3 secs Computing kpt #: 116 total cpu time spent up to now is 178.5 secs Computing kpt #: 117 total cpu time spent up to now is 179.7 secs Computing kpt #: 118 total cpu time spent up to now is 180.9 secs Computing kpt #: 119 total cpu time spent up to now is 182.1 secs Computing kpt #: 120 total cpu time spent up to now is 183.2 secs Computing kpt #: 121 total cpu time spent up to now is 184.4 secs Computing kpt #: 122 total cpu time spent up to now is 185.6 secs Computing kpt #: 123 total cpu time spent up to now is 186.8 secs Computing kpt #: 124 total cpu time spent up to now is 188.0 secs Computing kpt #: 125 total cpu time spent up to now is 189.2 secs Computing kpt #: 126 total cpu time spent up to now is 190.4 secs Computing kpt #: 127 total cpu time spent up to now is 191.6 secs Computing kpt #: 128 total cpu time spent up to now is 193.0 secs Computing kpt #: 129 total cpu time spent up to now is 194.5 secs Computing kpt #: 130 total cpu time spent up to now is 196.0 secs Computing kpt #: 131 total cpu time spent up to now is 197.4 secs Computing kpt #: 132 total cpu time spent up to now is 198.9 secs Computing kpt #: 133 total cpu time spent up to now is 200.4 secs Computing kpt #: 134 total cpu time spent up to now is 201.9 secs Computing kpt #: 135 total cpu time spent up to now is 203.4 secs Computing kpt #: 136 total cpu time spent up to now is 205.0 secs Computing kpt #: 137 total cpu time spent up to now is 206.6 secs Computing kpt #: 138 total cpu time spent up to now is 208.2 secs Computing kpt #: 139 total cpu time spent up to now is 209.8 secs Computing kpt #: 140 total cpu time spent up to now is 211.5 secs Computing kpt #: 141 total cpu time spent up to now is 213.2 secs Computing kpt #: 142 total cpu time spent up to now is 214.7 secs Computing kpt #: 143 total cpu time spent up to now is 216.1 secs Computing kpt #: 144 total cpu time spent up to now is 217.6 secs Computing kpt #: 145 total cpu time spent up to now is 219.1 secs Computing kpt #: 146 total cpu time spent up to now is 220.6 secs Computing kpt #: 147 total cpu time spent up to now is 222.1 secs Computing kpt #: 148 total cpu time spent up to now is 223.6 secs Computing kpt #: 149 total cpu time spent up to now is 225.1 secs Computing kpt #: 150 total cpu time spent up to now is 226.7 secs Computing kpt #: 151 total cpu time spent up to now is 228.2 secs Computing kpt #: 152 total cpu time spent up to now is 229.7 secs Computing kpt #: 153 total cpu time spent up to now is 231.2 secs Computing kpt #: 154 total cpu time spent up to now is 232.8 secs Computing kpt #: 155 total cpu time spent up to now is 234.5 secs Computing kpt #: 156 total cpu time spent up to now is 236.1 secs Computing kpt #: 157 total cpu time spent up to now is 239.7 secs Computing kpt #: 158 total cpu time spent up to now is 241.2 secs Computing kpt #: 159 total cpu time spent up to now is 242.7 secs Computing kpt #: 160 total cpu time spent up to now is 244.2 secs Computing kpt #: 161 total cpu time spent up to now is 245.7 secs Computing kpt #: 162 total cpu time spent up to now is 247.4 secs Computing kpt #: 163 total cpu time spent up to now is 249.1 secs Computing kpt #: 164 total cpu time spent up to now is 250.5 secs Computing kpt #: 165 total cpu time spent up to now is 252.1 secs Computing kpt #: 166 total cpu time spent up to now is 253.7 secs Computing kpt #: 167 total cpu time spent up to now is 255.2 secs Computing kpt #: 168 total cpu time spent up to now is 256.7 secs Computing kpt #: 169 total cpu time spent up to now is 258.2 secs Computing kpt #: 170 total cpu time spent up to now is 259.6 secs Computing kpt #: 171 total cpu time spent up to now is 261.0 secs Computing kpt #: 172 total cpu time spent up to now is 262.2 secs Computing kpt #: 173 total cpu time spent up to now is 263.6 secs Computing kpt #: 174 total cpu time spent up to now is 264.9 secs Computing kpt #: 175 total cpu time spent up to now is 266.1 secs Computing kpt #: 176 total cpu time spent up to now is 267.3 secs Computing kpt #: 177 total cpu time spent up to now is 268.5 secs Computing kpt #: 178 total cpu time spent up to now is 269.7 secs Computing kpt #: 179 total cpu time spent up to now is 270.9 secs Computing kpt #: 180 total cpu time spent up to now is 272.1 secs Computing kpt #: 181 total cpu time spent up to now is 273.3 secs Computing kpt #: 182 total cpu time spent up to now is 274.5 secs Computing kpt #: 183 total cpu time spent up to now is 275.7 secs Computing kpt #: 184 total cpu time spent up to now is 276.8 secs Computing kpt #: 185 total cpu time spent up to now is 278.0 secs Computing kpt #: 186 total cpu time spent up to now is 279.2 secs Computing kpt #: 187 total cpu time spent up to now is 280.4 secs Computing kpt #: 188 total cpu time spent up to now is 281.6 secs Computing kpt #: 189 total cpu time spent up to now is 283.0 secs Computing kpt #: 190 total cpu time spent up to now is 284.4 secs Computing kpt #: 191 total cpu time spent up to now is 285.9 secs Computing kpt #: 192 total cpu time spent up to now is 287.4 secs Computing kpt #: 193 total cpu time spent up to now is 288.9 secs Computing kpt #: 194 total cpu time spent up to now is 290.4 secs Computing kpt #: 195 total cpu time spent up to now is 291.9 secs Computing kpt #: 196 total cpu time spent up to now is 293.5 secs Computing kpt #: 197 total cpu time spent up to now is 295.0 secs Computing kpt #: 198 total cpu time spent up to now is 296.5 secs Computing kpt #: 199 total cpu time spent up to now is 298.1 secs Computing kpt #: 200 total cpu time spent up to now is 299.5 secs Computing kpt #: 201 total cpu time spent up to now is 301.1 secs Computing kpt #: 202 total cpu time spent up to now is 302.6 secs Computing kpt #: 203 total cpu time spent up to now is 304.0 secs Computing kpt #: 204 total cpu time spent up to now is 305.5 secs Computing kpt #: 205 total cpu time spent up to now is 307.1 secs Computing kpt #: 206 total cpu time spent up to now is 308.7 secs Computing kpt #: 207 total cpu time spent up to now is 310.3 secs Computing kpt #: 208 total cpu time spent up to now is 311.8 secs Computing kpt #: 209 total cpu time spent up to now is 313.4 secs Computing kpt #: 210 total cpu time spent up to now is 315.0 secs Computing kpt #: 211 total cpu time spent up to now is 316.6 secs Computing kpt #: 212 total cpu time spent up to now is 318.1 secs Computing kpt #: 213 total cpu time spent up to now is 319.6 secs Computing kpt #: 214 total cpu time spent up to now is 321.1 secs Computing kpt #: 215 total cpu time spent up to now is 322.7 secs Computing kpt #: 216 total cpu time spent up to now is 324.2 secs Computing kpt #: 217 total cpu time spent up to now is 325.6 secs Computing kpt #: 218 total cpu time spent up to now is 327.0 secs Computing kpt #: 219 total cpu time spent up to now is 328.4 secs Computing kpt #: 220 total cpu time spent up to now is 329.8 secs Computing kpt #: 221 total cpu time spent up to now is 331.2 secs Computing kpt #: 222 total cpu time spent up to now is 332.7 secs Computing kpt #: 223 total cpu time spent up to now is 334.1 secs Computing kpt #: 224 total cpu time spent up to now is 335.5 secs Computing kpt #: 225 total cpu time spent up to now is 336.9 secs Computing kpt #: 226 total cpu time spent up to now is 338.4 secs Computing kpt #: 227 total cpu time spent up to now is 339.9 secs Computing kpt #: 228 total cpu time spent up to now is 341.4 secs Computing kpt #: 229 total cpu time spent up to now is 342.9 secs Computing kpt #: 230 total cpu time spent up to now is 344.5 secs Computing kpt #: 231 total cpu time spent up to now is 346.0 secs Computing kpt #: 232 total cpu time spent up to now is 347.6 secs Computing kpt #: 233 total cpu time spent up to now is 349.0 secs Computing kpt #: 234 total cpu time spent up to now is 350.6 secs Computing kpt #: 235 total cpu time spent up to now is 352.0 secs Computing kpt #: 236 total cpu time spent up to now is 353.5 secs Computing kpt #: 237 total cpu time spent up to now is 355.0 secs Computing kpt #: 238 total cpu time spent up to now is 356.5 secs Computing kpt #: 239 total cpu time spent up to now is 358.0 secs Computing kpt #: 240 total cpu time spent up to now is 359.5 secs Computing kpt #: 241 total cpu time spent up to now is 361.0 secs Computing kpt #: 242 total cpu time spent up to now is 362.6 secs Computing kpt #: 243 total cpu time spent up to now is 364.7 secs Computing kpt #: 244 total cpu time spent up to now is 366.3 secs Computing kpt #: 245 total cpu time spent up to now is 367.9 secs Computing kpt #: 246 total cpu time spent up to now is 369.7 secs Computing kpt #: 247 total cpu time spent up to now is 371.5 secs Computing kpt #: 248 total cpu time spent up to now is 373.4 secs Computing kpt #: 249 total cpu time spent up to now is 375.2 secs Computing kpt #: 250 total cpu time spent up to now is 377.0 secs Computing kpt #: 251 total cpu time spent up to now is 378.8 secs Computing kpt #: 252 total cpu time spent up to now is 380.6 secs Computing kpt #: 253 total cpu time spent up to now is 382.4 secs Computing kpt #: 254 total cpu time spent up to now is 384.2 secs Computing kpt #: 255 total cpu time spent up to now is 386.0 secs Computing kpt #: 256 total cpu time spent up to now is 387.8 secs Computing kpt #: 257 total cpu time spent up to now is 389.6 secs Computing kpt #: 258 total cpu time spent up to now is 391.4 secs Computing kpt #: 259 total cpu time spent up to now is 393.1 secs Computing kpt #: 260 total cpu time spent up to now is 394.9 secs Computing kpt #: 261 total cpu time spent up to now is 396.8 secs Computing kpt #: 262 total cpu time spent up to now is 398.6 secs Computing kpt #: 263 total cpu time spent up to now is 400.5 secs Computing kpt #: 264 total cpu time spent up to now is 402.3 secs Computing kpt #: 265 total cpu time spent up to now is 404.0 secs Computing kpt #: 266 total cpu time spent up to now is 405.7 secs Computing kpt #: 267 total cpu time spent up to now is 407.3 secs Computing kpt #: 268 total cpu time spent up to now is 409.0 secs Computing kpt #: 269 total cpu time spent up to now is 410.6 secs Computing kpt #: 270 total cpu time spent up to now is 412.1 secs Computing kpt #: 271 total cpu time spent up to now is 413.6 secs Computing kpt #: 272 total cpu time spent up to now is 414.8 secs Computing kpt #: 273 total cpu time spent up to now is 416.0 secs Computing kpt #: 274 total cpu time spent up to now is 417.2 secs Computing kpt #: 275 total cpu time spent up to now is 418.4 secs Computing kpt #: 276 total cpu time spent up to now is 419.6 secs Computing kpt #: 277 total cpu time spent up to now is 420.8 secs Computing kpt #: 278 total cpu time spent up to now is 422.0 secs Computing kpt #: 279 total cpu time spent up to now is 423.1 secs Computing kpt #: 280 total cpu time spent up to now is 424.3 secs Computing kpt #: 281 total cpu time spent up to now is 425.5 secs Computing kpt #: 282 total cpu time spent up to now is 426.7 secs Computing kpt #: 283 total cpu time spent up to now is 427.9 secs Computing kpt #: 284 total cpu time spent up to now is 429.0 secs Computing kpt #: 285 total cpu time spent up to now is 430.2 secs Computing kpt #: 286 total cpu time spent up to now is 431.4 secs Computing kpt #: 287 total cpu time spent up to now is 432.6 secs Computing kpt #: 288 total cpu time spent up to now is 433.7 secs Computing kpt #: 289 total cpu time spent up to now is 434.9 secs Computing kpt #: 290 total cpu time spent up to now is 436.1 secs Computing kpt #: 291 total cpu time spent up to now is 437.3 secs Computing kpt #: 292 total cpu time spent up to now is 438.5 secs Computing kpt #: 293 total cpu time spent up to now is 439.8 secs Computing kpt #: 294 total cpu time spent up to now is 441.0 secs Computing kpt #: 295 total cpu time spent up to now is 442.4 secs Computing kpt #: 296 total cpu time spent up to now is 443.8 secs Computing kpt #: 297 total cpu time spent up to now is 445.3 secs Computing kpt #: 298 total cpu time spent up to now is 446.7 secs Computing kpt #: 299 total cpu time spent up to now is 448.1 secs Computing kpt #: 300 total cpu time spent up to now is 449.6 secs Computing kpt #: 301 total cpu time spent up to now is 451.1 secs Computing kpt #: 302 total cpu time spent up to now is 452.6 secs Computing kpt #: 303 total cpu time spent up to now is 454.2 secs Computing kpt #: 304 total cpu time spent up to now is 455.9 secs Computing kpt #: 305 total cpu time spent up to now is 457.6 secs Computing kpt #: 306 total cpu time spent up to now is 459.2 secs Computing kpt #: 307 total cpu time spent up to now is 460.7 secs Computing kpt #: 308 total cpu time spent up to now is 462.6 secs Computing kpt #: 309 total cpu time spent up to now is 464.5 secs Computing kpt #: 310 total cpu time spent up to now is 466.4 secs Computing kpt #: 311 total cpu time spent up to now is 468.3 secs Computing kpt #: 312 total cpu time spent up to now is 470.2 secs Computing kpt #: 313 total cpu time spent up to now is 472.1 secs Computing kpt #: 314 total cpu time spent up to now is 473.9 secs Computing kpt #: 315 total cpu time spent up to now is 475.8 secs Computing kpt #: 316 total cpu time spent up to now is 477.6 secs Computing kpt #: 317 total cpu time spent up to now is 479.4 secs Computing kpt #: 318 total cpu time spent up to now is 481.2 secs Computing kpt #: 319 total cpu time spent up to now is 483.1 secs ethr = 3.13E-08, avg # of iterations = 29.0 total cpu time spent up to now is 483.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4559 PWs) bands (ev): -8.8301 -8.8301 -8.5190 -8.5190 -7.3304 -7.3304 -6.5176 -6.5176 1.9232 1.9232 2.1529 2.1529 2.1803 2.1803 2.7756 2.7756 2.7818 2.7818 3.2304 3.2304 3.4441 3.4441 5.2124 5.2124 5.2535 5.2535 5.5604 5.5604 5.6046 5.6046 6.4694 6.4694 8.6646 8.6646 8.6917 8.6917 9.5860 9.5860 9.6913 9.6913 k = 0.0098-0.0255-0.0151 ( 4566 PWs) bands (ev): -8.8293 -8.8293 -8.5185 -8.5185 -7.3300 -7.3300 -6.5174 -6.5174 1.9231 1.9231 2.1523 2.1523 2.1798 2.1798 2.7746 2.7746 2.7819 2.7819 3.2319 3.2319 3.4475 3.4475 5.2086 5.2086 5.2511 5.2511 5.5579 5.5579 5.6019 5.6019 6.4681 6.4681 8.6664 8.6664 8.6933 8.6933 9.5750 9.5750 9.7006 9.7006 k = 0.0196-0.0510-0.0301 ( 4562 PWs) bands (ev): -8.8272 -8.8272 -8.5170 -8.5170 -7.3288 -7.3288 -6.5169 -6.5169 1.9227 1.9227 2.1497 2.1497 2.1790 2.1790 2.7687 2.7687 2.7856 2.7856 3.2365 3.2365 3.4574 3.4574 5.1972 5.1972 5.2438 5.2438 5.5503 5.5503 5.5940 5.5940 6.4641 6.4641 8.6714 8.6714 8.6984 8.6984 9.5509 9.5510 9.7177 9.7177 k = 0.0294-0.0766-0.0452 ( 4564 PWs) bands (ev): -8.8236 -8.8236 -8.5144 -8.5144 -7.3269 -7.3269 -6.5161 -6.5161 1.9222 1.9222 2.1435 2.1435 2.1797 2.1797 2.7577 2.7577 2.7931 2.7931 3.2441 3.2441 3.4734 3.4734 5.1781 5.1781 5.2316 5.2316 5.5381 5.5381 5.5811 5.5811 6.4575 6.4575 8.6790 8.6790 8.7074 8.7074 9.5242 9.5242 9.7315 9.7315 k = 0.0392-0.1021-0.0603 ( 4561 PWs) bands (ev): -8.8186 -8.8186 -8.5108 -8.5108 -7.3242 -7.3242 -6.5149 -6.5149 1.9214 1.9214 2.1330 2.1330 2.1830 2.1830 2.7428 2.7428 2.8041 2.8041 3.2546 3.2546 3.4943 3.4943 5.1509 5.1509 5.2147 5.2147 5.5214 5.5214 5.5642 5.5642 6.4482 6.4482 8.6882 8.6882 8.7206 8.7206 9.4989 9.4989 9.7418 9.7418 k = 0.0490-0.1276-0.0754 ( 4549 PWs) bands (ev): -8.8122 -8.8122 -8.5061 -8.5061 -7.3208 -7.3208 -6.5134 -6.5134 1.9203 1.9203 2.1189 2.1189 2.1889 2.1889 2.7249 2.7249 2.8181 2.8181 3.2677 3.2677 3.5194 3.5194 5.1157 5.1157 5.1933 5.1933 5.4999 5.4999 5.5448 5.5448 6.4360 6.4360 8.6986 8.6986 8.7381 8.7381 9.4766 9.4766 9.7509 9.7509 k = 0.0588-0.1531-0.0904 ( 4551 PWs) bands (ev): -8.8044 -8.8044 -8.5005 -8.5005 -7.3166 -7.3166 -6.5116 -6.5116 1.9189 1.9189 2.1019 2.1019 2.1968 2.1968 2.7046 2.7046 2.8353 2.8353 3.2828 3.2828 3.5477 3.5477 5.0725 5.0725 5.1677 5.1677 5.4730 5.4730 5.5247 5.5247 6.4211 6.4211 8.7099 8.7099 8.7590 8.7590 9.4583 9.4583 9.7601 9.7601 k = 0.0686-0.1786-0.1055 ( 4543 PWs) bands (ev): -8.7953 -8.7953 -8.4940 -8.4940 -7.3116 -7.3116 -6.5096 -6.5096 1.9172 1.9172 2.0828 2.0828 2.2065 2.2065 2.6829 2.6829 2.8554 2.8554 3.2993 3.2993 3.5784 3.5784 5.0218 5.0218 5.1382 5.1382 5.4406 5.4406 5.5051 5.5051 6.4033 6.4033 8.7223 8.7223 8.7825 8.7825 9.4444 9.4444 9.7698 9.7698 k = 0.0784-0.2042-0.1206 ( 4541 PWs) bands (ev): -8.7848 -8.7848 -8.4864 -8.4864 -7.3060 -7.3060 -6.5072 -6.5072 1.9152 1.9152 2.0623 2.0623 2.2179 2.2179 2.6603 2.6603 2.8785 2.8785 3.3166 3.3166 3.6107 3.6107 4.9644 4.9644 5.1050 5.1050 5.4033 5.4033 5.4862 5.4862 6.3827 6.3827 8.7359 8.7359 8.8077 8.8077 9.4355 9.4355 9.7804 9.7804 k = 0.0882-0.2297-0.1356 ( 4541 PWs) bands (ev): -8.7731 -8.7731 -8.4780 -8.4780 -7.2996 -7.2996 -6.5046 -6.5046 1.9128 1.9128 2.0410 2.0410 2.2309 2.2309 2.6374 2.6374 2.9045 2.9045 3.3337 3.3337 3.6442 3.6442 4.9013 4.9013 5.0682 5.0682 5.3625 5.3625 5.4675 5.4675 6.3593 6.3593 8.7505 8.7505 8.8339 8.8339 9.4316 9.4316 9.7918 9.7918 k = 0.0980-0.2552-0.1507 ( 4529 PWs) bands (ev): -8.7601 -8.7601 -8.4686 -8.4686 -7.2925 -7.2925 -6.5017 -6.5017 1.9099 1.9099 2.0192 2.0192 2.2454 2.2454 2.6148 2.6148 2.9333 2.9333 3.3498 3.3498 3.6783 3.6783 4.8335 4.8335 5.0281 5.0281 5.3193 5.3193 5.4488 5.4488 6.3333 6.3333 8.7661 8.7661 8.8605 8.8605 9.4331 9.4331 9.8042 9.8042 k = 0.1078-0.2807-0.1658 ( 4528 PWs) bands (ev): -8.7459 -8.7459 -8.4584 -8.4584 -7.2848 -7.2848 -6.4987 -6.4987 1.9065 1.9065 1.9974 1.9974 2.2613 2.2613 2.5928 2.5928 2.9648 2.9648 3.3641 3.3641 3.7125 3.7125 4.7621 4.7621 4.9851 4.9851 5.2748 5.2748 5.4299 5.4299 6.3046 6.3046 8.7825 8.7825 8.8870 8.8870 9.4400 9.4400 9.8173 9.8173 k = 0.1176-0.3062-0.1809 ( 4518 PWs) bands (ev): -8.7306 -8.7306 -8.4473 -8.4473 -7.2764 -7.2764 -6.4954 -6.4954 1.9025 1.9025 1.9760 1.9760 2.2786 2.2786 2.5718 2.5718 2.9989 2.9989 3.3754 3.3754 3.7466 3.7466 4.6881 4.6881 4.9398 4.9398 5.2299 5.2299 5.4105 5.4105 6.2734 6.2734 8.7997 8.7997 8.9132 8.9132 9.4522 9.4522 9.8313 9.8313 k = 0.1275-0.3317-0.1959 ( 4518 PWs) bands (ev): -8.7141 -8.7141 -8.4354 -8.4354 -7.2674 -7.2674 -6.4920 -6.4920 1.8977 1.8977 1.9555 1.9555 2.2973 2.2973 2.5521 2.5521 3.0356 3.0356 3.3830 3.3830 3.7803 3.7803 4.6121 4.6121 4.8932 4.8932 5.1852 5.1852 5.3906 5.3906 6.2399 6.2399 8.8174 8.8174 8.9390 8.9390 9.4693 9.4693 9.8460 9.8460 k = 0.1373-0.3573-0.2110 ( 4517 PWs) bands (ev): -8.6966 -8.6966 -8.4228 -8.4228 -7.2577 -7.2577 -6.4884 -6.4884 1.8916 1.8916 1.9366 1.9366 2.3172 2.3172 2.5340 2.5340 3.0747 3.0747 3.3857 3.3857 3.8132 3.8132 4.5349 4.5349 4.8464 4.8464 5.1412 5.1412 5.3702 5.3702 6.2043 6.2043 8.8356 8.8356 8.9644 8.9644 9.4912 9.4912 9.8613 9.8613 k = 0.1471-0.3828-0.2261 ( 4513 PWs) bands (ev): -8.6782 -8.6782 -8.4095 -8.4095 -7.2475 -7.2475 -6.4848 -6.4848 1.8831 1.8831 1.9207 1.9207 2.3383 2.3383 2.5176 2.5176 3.1161 3.1161 3.3827 3.3827 3.8451 3.8451 4.4569 4.4569 4.8009 4.8009 5.0981 5.0981 5.3492 5.3492 6.1667 6.1667 8.8542 8.8542 8.9897 8.9897 9.5172 9.5172 9.8772 9.8772 k = 0.1569-0.4083-0.2411 ( 4502 PWs) bands (ev): -8.6588 -8.6588 -8.3955 -8.3955 -7.2367 -7.2367 -6.4810 -6.4810 1.8711 1.8711 1.9089 1.9089 2.3604 2.3604 2.5032 2.5032 3.1594 3.1594 3.3733 3.3733 3.8760 3.8760 4.3783 4.3783 4.7583 4.7583 5.0562 5.0562 5.3279 5.3279 6.1275 6.1275 8.8729 8.8729 9.0149 9.0149 9.5469 9.5469 9.8936 9.8936 k = 0.1667-0.4338-0.2562 ( 4500 PWs) bands (ev): -8.6386 -8.6386 -8.3809 -8.3809 -7.2254 -7.2254 -6.4772 -6.4772 1.8558 1.8558 1.9014 1.9014 2.3834 2.3834 2.4908 2.4908 3.2042 3.2042 3.3575 3.3575 3.9054 3.9054 4.2994 4.2994 4.7199 4.7199 5.0154 5.0154 5.3062 5.3062 6.0868 6.0868 8.8918 8.8918 9.0404 9.0404 9.5796 9.5796 9.9103 9.9103 k = 0.1765-0.4593-0.2713 ( 4497 PWs) bands (ev): -8.6175 -8.6175 -8.3657 -8.3657 -7.2135 -7.2135 -6.4734 -6.4734 1.8384 1.8384 1.8968 1.8968 2.4070 2.4070 2.4807 2.4807 3.2482 3.2482 3.3370 3.3370 3.9333 3.9333 4.2202 4.2202 4.6868 4.6868 4.9759 4.9759 5.2843 5.2843 6.0450 6.0450 8.9107 8.9107 9.0664 9.0664 9.6150 9.6150 9.9273 9.9273 k = 0.1863-0.4849-0.2864 ( 4506 PWs) bands (ev): -8.5958 -8.5958 -8.3501 -8.3501 -7.2011 -7.2011 -6.4696 -6.4696 1.8202 1.8202 1.8942 1.8942 2.4299 2.4299 2.4740 2.4740 3.2743 3.2743 3.3291 3.3291 3.9588 3.9588 4.1416 4.1416 4.6597 4.6597 4.9379 4.9379 5.2623 5.2623 6.0024 6.0024 8.9296 8.9296 9.0929 9.0929 9.6523 9.6523 9.9445 9.9445 k = 0.1961-0.5104-0.3014 ( 4507 PWs) bands (ev): -8.5735 -8.5735 -8.3340 -8.3340 -7.1883 -7.1883 -6.4658 -6.4658 1.8012 1.8012 1.8935 1.8935 2.4467 2.4467 2.4759 2.4759 3.2510 3.2510 3.3656 3.3656 3.9787 3.9787 4.0669 4.0669 4.6384 4.6384 4.9014 4.9014 5.2403 5.2403 5.9593 5.9593 8.9484 8.9484 9.1202 9.1202 9.6912 9.6912 9.9619 9.9619 k = 0.2059-0.5359-0.3165 ( 4507 PWs) bands (ev): -8.5506 -8.5506 -8.3175 -8.3175 -7.1751 -7.1751 -6.4621 -6.4621 1.7818 1.7818 1.8946 1.8946 2.4496 2.4496 2.4940 2.4940 3.2099 3.2099 3.4155 3.4155 3.9609 3.9609 4.0283 4.0283 4.6225 4.6225 4.8666 4.8666 5.2185 5.2185 5.9162 5.9162 8.9670 8.9670 9.1483 9.1483 9.7310 9.7310 9.9793 9.9793 k = 0.2157-0.5614-0.3316 ( 4505 PWs) bands (ev): -8.5273 -8.5273 -8.3007 -8.3007 -7.1614 -7.1614 -6.4585 -6.4585 1.7617 1.7617 1.8976 1.8976 2.4475 2.4475 2.5192 2.5192 3.1624 3.1624 3.4683 3.4683 3.8913 3.8913 4.0402 4.0402 4.6111 4.6111 4.8342 4.8342 5.1972 5.1972 5.8734 5.8734 8.9855 8.9855 9.1771 9.1771 9.7714 9.7714 9.9967 9.9967 k = 0.2255-0.5869-0.3466 ( 4506 PWs) bands (ev): -8.5036 -8.5036 -8.2836 -8.2836 -7.1473 -7.1473 -6.4550 -6.4550 1.7408 1.7408 1.9026 1.9026 2.4451 2.4451 2.5462 2.5462 3.1109 3.1109 3.5217 3.5217 3.8161 3.8161 4.0574 4.0574 4.6027 4.6027 4.8045 4.8045 5.1764 5.1764 5.8314 5.8314 9.0038 9.0038 9.2065 9.2065 9.8118 9.8118 10.0140 10.0140 k = 0.2353-0.6125-0.3617 ( 4497 PWs) bands (ev): -8.4797 -8.4797 -8.2664 -8.2664 -7.1329 -7.1329 -6.4517 -6.4517 1.7190 1.7190 1.9098 1.9098 2.4433 2.4433 2.5740 2.5740 3.0571 3.0571 3.5724 3.5724 3.7450 3.7450 4.0733 4.0733 4.5958 4.5958 4.7785 4.7785 5.1564 5.1564 5.7907 5.7907 9.0219 9.0219 9.2366 9.2366 9.8516 9.8516 10.0313 10.0313 k = 0.2451-0.6380-0.3768 ( 4495 PWs) bands (ev): -8.4555 -8.4555 -8.2490 -8.2490 -7.1181 -7.1181 -6.4485 -6.4485 1.6962 1.6962 1.9191 1.9191 2.4421 2.4421 2.6022 2.6022 3.0020 3.0020 3.6018 3.6018 3.6976 3.6976 4.0864 4.0864 4.5884 4.5884 4.7573 4.7573 5.1373 5.1373 5.7517 5.7517 9.0398 9.0398 9.2671 9.2671 9.8902 9.8902 10.0483 10.0483 k = 0.2549-0.6635-0.3919 ( 4492 PWs) bands (ev): -8.4312 -8.4312 -8.2316 -8.2316 -7.1031 -7.1031 -6.4456 -6.4456 1.6722 1.6722 1.9306 1.9306 2.4412 2.4412 2.6305 2.6305 2.9469 2.9469 3.5649 3.5649 3.7197 3.7197 4.0963 4.0963 4.5788 4.5788 4.7421 4.7421 5.1195 5.1195 5.7149 5.7149 9.0576 9.0576 9.2979 9.2979 9.9269 9.9269 10.0652 10.0652 k = 0.2647-0.6890-0.4069 ( 4492 PWs) bands (ev): -8.4069 -8.4069 -8.2143 -8.2143 -7.0877 -7.0877 -6.4429 -6.4429 1.6468 1.6468 1.9443 1.9443 2.4405 2.4405 2.6585 2.6585 2.8926 2.8926 3.5026 3.5026 3.7709 3.7709 4.1023 4.1023 4.5658 4.5658 4.7335 4.7335 5.1031 5.1031 5.6806 5.6806 9.0752 9.0752 9.3289 9.3289 9.9608 9.9608 10.0818 10.0818 k = 0.2745-0.7145-0.4220 ( 4499 PWs) bands (ev): -8.3827 -8.3827 -8.1970 -8.1970 -7.0722 -7.0722 -6.4404 -6.4404 1.6201 1.6201 1.9600 1.9600 2.4397 2.4397 2.6857 2.6857 2.8405 2.8405 3.4395 3.4395 3.8267 3.8267 4.1041 4.1041 4.5494 4.5494 4.7313 4.7313 5.0883 5.0883 5.6493 5.6493 9.0925 9.0925 9.3598 9.3598 9.9910 9.9910 10.0982 10.0982 k = 0.2843-0.7401-0.4371 ( 4498 PWs) bands (ev): -8.3587 -8.3587 -8.1800 -8.1800 -7.0564 -7.0564 -6.4383 -6.4383 1.5919 1.5919 1.9774 1.9774 2.4387 2.4387 2.7096 2.7096 2.7931 2.7931 3.3799 3.3799 3.8833 3.8833 4.1013 4.1013 4.5302 4.5302 4.7345 4.7345 5.0755 5.0755 5.6213 5.6213 9.1098 9.1098 9.3906 9.3906 10.0164 10.0164 10.1142 10.1142 k = 0.2941-0.7656-0.4521 ( 4499 PWs) bands (ev): -8.3349 -8.3349 -8.1632 -8.1632 -7.0404 -7.0404 -6.4364 -6.4364 1.5622 1.5622 1.9964 1.9964 2.4371 2.4371 2.7140 2.7140 2.7673 2.7673 3.3252 3.3252 3.9391 3.9391 4.0941 4.0941 4.5092 4.5092 4.7418 4.7418 5.0648 5.0648 5.5966 5.5966 9.1268 9.1268 9.4211 9.4211 10.0355 10.0355 10.1297 10.1297 k = 0.3039-0.7911-0.4672 ( 4507 PWs) bands (ev): -8.3115 -8.3115 -8.1467 -8.1467 -7.0244 -7.0244 -6.4349 -6.4349 1.5312 1.5312 2.0163 2.0163 2.4349 2.4349 2.6808 2.6808 2.7816 2.7816 3.2763 3.2763 3.9922 3.9922 4.0835 4.0835 4.4871 4.4871 4.7525 4.7525 5.0564 5.0564 5.5755 5.5755 9.1436 9.1436 9.4511 9.4511 10.0470 10.0470 10.1446 10.1446 k = 0.3137-0.8166-0.4823 ( 4506 PWs) bands (ev): -8.2885 -8.2885 -8.1307 -8.1307 -7.0082 -7.0082 -6.4337 -6.4337 1.4989 1.4989 2.0366 2.0366 2.4318 2.4318 2.6410 2.6410 2.8056 2.8056 3.2336 3.2336 4.0333 4.0333 4.0783 4.0783 4.4645 4.4645 4.7659 4.7659 5.0506 5.0506 5.5578 5.5578 9.1602 9.1602 9.4805 9.4805 10.0489 10.0489 10.1589 10.1589 k = 0.3235-0.8421-0.4974 ( 4509 PWs) bands (ev): -8.2660 -8.2660 -8.1152 -8.1152 -6.9921 -6.9921 -6.4328 -6.4328 1.4655 1.4655 2.0563 2.0563 2.4275 2.4275 2.6043 2.6043 2.8307 2.8307 3.1973 3.1973 4.0301 4.0301 4.1104 4.1104 4.4418 4.4418 4.7816 4.7816 5.0476 5.0476 5.5433 5.5433 9.1766 9.1766 9.5092 9.5092 10.0397 10.0397 10.1728 10.1728 k = 0.3333-0.8676-0.5124 ( 4510 PWs) bands (ev): -8.2440 -8.2440 -8.1002 -8.1002 -6.9759 -6.9759 -6.4323 -6.4323 1.4313 1.4313 2.0740 2.0740 2.4218 2.4218 2.5737 2.5737 2.8555 2.8555 3.1674 3.1674 4.0061 4.0061 4.1560 4.1560 4.4191 4.4191 4.7995 4.7995 5.0473 5.0473 5.5318 5.5318 9.1927 9.1927 9.5370 9.5370 10.0183 10.0183 10.1862 10.1862 k = 0.3431-0.8932-0.5275 ( 4508 PWs) bands (ev): -8.2228 -8.2228 -8.0859 -8.0859 -6.9599 -6.9599 -6.4321 -6.4321 1.3966 1.3966 2.0879 2.0879 2.4152 2.4152 2.5509 2.5509 2.8795 2.8795 3.1435 3.1435 3.9758 3.9758 4.2004 4.2004 4.3969 4.3969 4.8192 4.8192 5.0500 5.0500 5.5229 5.5229 9.2084 9.2084 9.5638 9.5638 9.9851 9.9851 10.1994 10.1994 k = 0.3529-0.9187-0.5426 ( 4510 PWs) bands (ev): -8.2022 -8.2022 -8.0723 -8.0723 -6.9440 -6.9440 -6.4323 -6.4323 1.3617 1.3617 2.0958 2.0958 2.4090 2.4090 2.5372 2.5372 2.9026 2.9026 3.1252 3.1252 3.9412 3.9412 4.2415 4.2415 4.3752 4.3752 4.8408 4.8408 5.0556 5.0556 5.5161 5.5161 9.2237 9.2237 9.5892 9.5892 9.9416 9.9416 10.2124 10.2124 k = 0.3627-0.9442-0.5576 ( 4505 PWs) bands (ev): -8.1825 -8.1825 -8.0595 -8.0595 -6.9284 -6.9284 -6.4328 -6.4328 1.3271 1.3271 2.0957 2.0957 2.4054 2.4054 2.5326 2.5326 2.9245 2.9245 3.1119 3.1119 3.9030 3.9030 4.2784 4.2784 4.3547 4.3547 4.8638 4.8638 5.0641 5.0641 5.5111 5.5111 9.2386 9.2386 9.6127 9.6127 9.8911 9.8911 10.2251 10.2251 k = 0.3725-0.9697-0.5727 ( 4505 PWs) bands (ev): -8.1637 -8.1637 -8.0475 -8.0475 -6.9130 -6.9130 -6.4336 -6.4336 1.2930 1.2930 2.0870 2.0870 2.4061 2.4061 2.5363 2.5363 2.9451 2.9451 3.1028 3.1028 3.8618 3.8618 4.3091 4.3091 4.3371 4.3371 4.8879 4.8879 5.0756 5.0756 5.5073 5.5073 9.2528 9.2528 9.6332 9.6332 9.8375 9.8375 10.2375 10.2375 k = 0.3824-0.9952-0.5878 ( 4514 PWs) bands (ev): -8.1457 -8.1457 -8.0363 -8.0363 -6.8981 -6.8981 -6.4347 -6.4347 1.2598 1.2598 2.0706 2.0706 2.4107 2.4107 2.5477 2.5477 2.9644 2.9644 3.0974 3.0974 3.8181 3.8181 4.3113 4.3113 4.3448 4.3448 4.9127 4.9127 5.0898 5.0898 5.5043 5.5043 9.2663 9.2663 9.6472 9.6472 9.7870 9.7870 10.2495 10.2495 k = 0.3922-1.0208-0.6029 ( 4510 PWs) bands (ev): -8.1288 -8.1288 -8.0261 -8.0261 -6.8837 -6.8837 -6.4361 -6.4361 1.2279 1.2279 2.0488 2.0488 2.4178 2.4178 2.5662 2.5662 2.9823 2.9823 3.0951 3.0951 3.7724 3.7724 4.2953 4.2953 4.3680 4.3680 4.9377 4.9377 5.1064 5.1064 5.5018 5.5018 9.2790 9.2790 9.6445 9.6445 9.7520 9.7520 10.2610 10.2610 k = 0.4020-1.0463-0.6179 ( 4518 PWs) bands (ev): -8.1130 -8.1130 -8.0169 -8.0169 -6.8699 -6.8699 -6.4377 -6.4377 1.1977 1.1977 2.0238 2.0238 2.4258 2.4258 2.5910 2.5910 2.9986 2.9986 3.0952 3.0952 3.7251 3.7251 4.2793 4.2793 4.3886 4.3886 4.9622 4.9622 5.1251 5.1251 5.4995 5.4995 9.2909 9.2909 9.6147 9.6147 9.7447 9.7447 10.2720 10.2720 k = 0.4118-1.0718-0.6330 ( 4512 PWs) bands (ev): -8.0983 -8.0983 -8.0087 -8.0087 -6.8568 -6.8568 -6.4395 -6.4395 1.1695 1.1695 1.9976 1.9976 2.4338 2.4338 2.6207 2.6207 3.0135 3.0135 3.0974 3.0974 3.6767 3.6767 4.2646 4.2646 4.4059 4.4059 4.9858 4.9858 5.1454 5.1454 5.4972 5.4972 9.3017 9.3017 9.5703 9.5703 9.7536 9.7536 10.2823 10.2823 k = 0.4216-1.0973-0.6481 ( 4512 PWs) bands (ev): -8.0847 -8.0847 -8.0014 -8.0014 -6.8446 -6.8446 -6.4415 -6.4415 1.1434 1.1434 1.9718 1.9718 2.4413 2.4413 2.6540 2.6540 3.0269 3.0269 3.1013 3.1013 3.6277 3.6277 4.2513 4.2513 4.4203 4.4203 5.0080 5.0080 5.1665 5.1665 5.4946 5.4946 9.3115 9.3115 9.5240 9.5240 9.7670 9.7670 10.2917 10.2917 k = 0.4314-1.1228-0.6631 ( 4511 PWs) bands (ev): -8.0725 -8.0725 -7.9952 -7.9952 -6.8334 -6.8334 -6.4435 -6.4435 1.1199 1.1199 1.9473 1.9473 2.4483 2.4483 2.6895 2.6895 3.0388 3.0388 3.1065 3.1065 3.5785 3.5785 4.2394 4.2394 4.4320 4.4320 5.0285 5.0285 5.1877 5.1877 5.4919 5.4919 9.3201 9.3201 9.4805 9.4805 9.7808 9.7808 10.3000 10.3000 k = 0.4412-1.1484-0.6782 ( 4507 PWs) bands (ev): -8.0616 -8.0616 -7.9900 -7.9900 -6.8233 -6.8233 -6.4454 -6.4454 1.0991 1.0991 1.9250 1.9250 2.4546 2.4546 2.7255 2.7255 3.0495 3.0495 3.1129 3.1129 3.5298 3.5298 4.2291 4.2291 4.4414 4.4414 5.0470 5.0470 5.2080 5.2080 5.4889 5.4889 9.3276 9.3276 9.4415 9.4415 9.7935 9.7935 10.3070 10.3070 k = 0.4510-1.1739-0.6933 ( 4511 PWs) bands (ev): -8.0521 -8.0521 -7.9857 -7.9857 -6.8144 -6.8144 -6.4473 -6.4473 1.0811 1.0811 1.9053 1.9053 2.4601 2.4601 2.7608 2.7608 3.0591 3.0591 3.1204 3.1204 3.4822 3.4822 4.2204 4.2204 4.4488 4.4488 5.0634 5.0634 5.2268 5.2268 5.4858 5.4858 9.3337 9.3337 9.4078 9.4078 9.8046 9.8046 10.3125 10.3126 k = 0.4608-1.1994-0.7084 ( 4510 PWs) bands (ev): -8.0441 -8.0441 -7.9824 -7.9824 -6.8070 -6.8070 -6.4490 -6.4490 1.0662 1.0662 1.8888 1.8888 2.4649 2.4649 2.7935 2.7935 3.0674 3.0674 3.1292 3.1292 3.4369 3.4369 4.2132 4.2132 4.4546 4.4546 5.0773 5.0773 5.2431 5.2431 5.4827 5.4827 9.3383 9.3383 9.3803 9.3803 9.8137 9.8137 10.3166 10.3166 k = 0.4706-1.2249-0.7234 ( 4503 PWs) bands (ev): -8.0377 -8.0377 -7.9799 -7.9799 -6.8010 -6.8010 -6.4504 -6.4504 1.0545 1.0545 1.8757 1.8757 2.4687 2.4687 2.8218 2.8218 3.0745 3.0745 3.1394 3.1394 3.3950 3.3950 4.2077 4.2077 4.4588 4.4588 5.0885 5.0885 5.2565 5.2565 5.4800 5.4800 9.3406 9.3406 9.3600 9.3600 9.8206 9.8206 10.3194 10.3194 k = 0.4804-1.2504-0.7385 ( 4502 PWs) bands (ev): -8.0331 -8.0331 -7.9782 -7.9782 -6.7967 -6.7967 -6.4514 -6.4514 1.0461 1.0461 1.8662 1.8662 2.4715 2.4715 2.8439 2.8439 3.0799 3.0799 3.1507 3.1507 3.3592 3.3592 4.2037 4.2037 4.4618 4.4618 5.0968 5.0968 5.2665 5.2665 5.4779 5.4779 9.3365 9.3365 9.3511 9.3511 9.8255 9.8255 10.3211 10.3211 k = 0.4902-1.2760-0.7536 ( 4508 PWs) bands (ev): -8.0302 -8.0302 -7.9773 -7.9773 -6.7940 -6.7940 -6.4521 -6.4521 1.0410 1.0410 1.8605 1.8605 2.4732 2.4732 2.8579 2.8579 3.0833 3.0833 3.1608 3.1608 3.3335 3.3335 4.2013 4.2013 4.4635 4.4635 5.1018 5.1018 5.2726 5.2726 5.4765 5.4765 9.3293 9.3293 9.3505 9.3505 9.8283 9.8283 10.3221 10.3221 k = 0.5000-1.3015-0.7686 ( 4514 PWs) bands (ev): -8.0293 -8.0293 -7.9769 -7.9769 -6.7932 -6.7932 -6.4523 -6.4523 1.0393 1.0393 1.8585 1.8585 2.4738 2.4738 2.8627 2.8627 3.0845 3.0845 3.1651 3.1651 3.3238 3.3238 4.2005 4.2005 4.4640 4.4640 5.1035 5.1035 5.2746 5.2746 5.4760 5.4760 9.3265 9.3265 9.3507 9.3507 9.8292 9.8292 10.3224 10.3224 k = 0.5000-1.3015-0.7686 ( 4514 PWs) bands (ev): -8.0293 -8.0293 -7.9769 -7.9769 -6.7932 -6.7932 -6.4523 -6.4523 1.0393 1.0393 1.8585 1.8585 2.4738 2.4738 2.8627 2.8627 3.0845 3.0845 3.1651 3.1651 3.3238 3.3238 4.2005 4.2005 4.4640 4.4640 5.1035 5.1035 5.2746 5.2746 5.4760 5.4760 9.3265 9.3265 9.3507 9.3507 9.8292 9.8292 10.3224 10.3224 k = 0.5000-1.2858-0.7952 ( 4510 PWs) bands (ev): -8.0291 -8.0291 -7.9768 -7.9768 -6.7928 -6.7928 -6.4524 -6.4524 1.0406 1.0406 1.8592 1.8592 2.4740 2.4740 2.8629 2.8629 3.0778 3.0778 3.1722 3.1722 3.3224 3.3224 4.2005 4.2005 4.4601 4.4601 5.0987 5.0987 5.2792 5.2792 5.4754 5.4754 9.2579 9.2579 9.4184 9.4184 9.8258 9.8258 10.3213 10.3213 k = 0.5000-1.2701-0.8218 ( 4502 PWs) bands (ev): -8.0284 -8.0284 -7.9763 -7.9763 -6.7917 -6.7917 -6.4525 -6.4525 1.0447 1.0447 1.8612 1.8612 2.4748 2.4748 2.8634 2.8634 3.0621 3.0621 3.1886 3.1886 3.3185 3.3185 4.2004 4.2004 4.4485 4.4485 5.0853 5.0853 5.2917 5.2917 5.4738 5.4738 9.1779 9.1779 9.4952 9.4952 9.8156 9.8156 10.3181 10.3181 k = 0.5000-1.2544-0.8483 ( 4500 PWs) bands (ev): -8.0274 -8.0274 -7.9754 -7.9754 -6.7900 -6.7900 -6.4527 -6.4527 1.0516 1.0516 1.8644 1.8644 2.4761 2.4761 2.8641 2.8641 3.0431 3.0431 3.2079 3.2079 3.3130 3.3130 4.2004 4.2004 4.4295 4.4295 5.0658 5.0658 5.3097 5.3097 5.4709 5.4709 9.0975 9.0975 9.5702 9.5702 9.7988 9.7988 10.3125 10.3125 k = 0.5000-1.2387-0.8749 ( 4496 PWs) bands (ev): -8.0260 -8.0260 -7.9743 -7.9743 -6.7875 -6.7875 -6.4529 -6.4529 1.0611 1.0611 1.8690 1.8690 2.4777 2.4777 2.8648 2.8648 3.0235 3.0235 3.2256 3.2256 3.3082 3.3082 4.2005 4.2005 4.4035 4.4035 5.0422 5.0422 5.3312 5.3312 5.4665 5.4665 9.0171 9.0171 9.6421 9.6421 9.7764 9.7764 10.3052 10.3052 k = 0.5000-1.2230-0.9014 ( 4492 PWs) bands (ev): -8.0242 -8.0242 -7.9728 -7.9728 -6.7844 -6.7844 -6.4533 -6.4533 1.0733 1.0733 1.8748 1.8748 2.4796 2.4796 2.8654 2.8654 3.0043 3.0043 3.2358 3.2358 3.3093 3.3093 4.2007 4.2007 4.3713 4.3713 5.0157 5.0157 5.3547 5.3547 5.4604 5.4604 8.9371 8.9371 9.7054 9.7054 9.7536 9.7536 10.2969 10.2969 k = 0.5000-1.2073-0.9280 ( 4494 PWs) bands (ev): -8.0220 -8.0220 -7.9710 -7.9710 -6.7806 -6.7806 -6.4538 -6.4538 1.0881 1.0881 1.8819 1.8819 2.4816 2.4816 2.8653 2.8653 2.9861 2.9861 3.2338 3.2338 3.3211 3.3211 4.2006 4.2006 4.3341 4.3341 4.9867 4.9867 5.3795 5.3795 5.4523 5.4523 8.8577 8.8577 9.7038 9.7038 9.7868 9.7868 10.2887 10.2887 k = 0.5000-1.1917-0.9546 ( 4496 PWs) bands (ev): -8.0194 -8.0194 -7.9690 -7.9690 -6.7761 -6.7761 -6.4544 -6.4544 1.1056 1.1056 1.8901 1.8901 2.4834 2.4834 2.8640 2.8640 2.9696 2.9696 3.2228 3.2228 3.3409 3.3409 4.1985 4.1985 4.2945 4.2945 4.9557 4.9557 5.4049 5.4049 5.4422 5.4422 8.7792 8.7792 9.6664 9.6664 9.8474 9.8474 10.2812 10.2812 k = 0.5000-1.1760-0.9811 ( 4510 PWs) bands (ev): -8.0165 -8.0165 -7.9667 -7.9667 -6.7710 -6.7710 -6.4551 -6.4551 1.1255 1.1255 1.8995 1.8995 2.4848 2.4848 2.8606 2.8606 2.9552 2.9552 3.2079 3.2079 3.3645 3.3645 4.1876 4.1876 4.2601 4.2601 4.9226 4.9226 5.4250 5.4250 5.4356 5.4356 8.7017 8.7017 9.6230 9.6230 9.9062 9.9062 10.2748 10.2748 k = 0.5000-1.1603-1.0077 ( 4512 PWs) bands (ev): -8.0133 -8.0133 -7.9642 -7.9642 -6.7652 -6.7652 -6.4560 -6.4560 1.1479 1.1479 1.9100 1.9100 2.4857 2.4857 2.8536 2.8536 2.9437 2.9437 3.1922 3.1922 3.3896 3.3896 4.1552 4.1552 4.2447 4.2447 4.8876 4.8876 5.4127 5.4127 5.4591 5.4591 8.6256 8.6256 9.5759 9.5759 9.9616 9.9616 10.2698 10.2698 k = 0.5000-1.1446-1.0343 ( 4516 PWs) bands (ev): -8.0098 -8.0098 -7.9615 -7.9615 -6.7589 -6.7589 -6.4570 -6.4570 1.1727 1.1727 1.9214 1.9214 2.4857 2.4857 2.8417 2.8417 2.9361 2.9361 3.1780 3.1780 3.4153 3.4153 4.1055 4.1055 4.2447 4.2447 4.8505 4.8505 5.3950 5.3950 5.4855 5.4855 8.5509 8.5509 9.5260 9.5260 10.0138 10.0138 10.2662 10.2662 k = 0.5000-1.1289-1.0608 ( 4512 PWs) bands (ev): -8.0060 -8.0060 -7.9586 -7.9586 -6.7520 -6.7520 -6.4583 -6.4583 1.1997 1.1997 1.9336 1.9336 2.4847 2.4847 2.8241 2.8241 2.9326 2.9326 3.1666 3.1666 3.4410 3.4410 4.0482 4.0482 4.2514 4.2514 4.8113 4.8113 5.3745 5.3745 5.5121 5.5121 8.4780 8.4780 9.4741 9.4741 10.0626 10.0626 10.2642 10.2642 k = 0.5000-1.1132-1.0874 ( 4514 PWs) bands (ev): -8.0019 -8.0019 -7.9556 -7.9556 -6.7446 -6.7446 -6.4598 -6.4598 1.2289 1.2289 1.9466 1.9466 2.4825 2.4825 2.8009 2.8009 2.9330 2.9330 3.1590 3.1590 3.4664 3.4664 3.9873 3.9873 4.2615 4.2615 4.7700 4.7700 5.3513 5.3513 5.5386 5.5386 8.4070 8.4070 9.4209 9.4209 10.1084 10.1084 10.2638 10.2638 k = 0.5000-1.0975-1.1139 ( 4518 PWs) bands (ev): -7.9976 -7.9976 -7.9526 -7.9526 -6.7366 -6.7366 -6.4616 -6.4616 1.2602 1.2602 1.9601 1.9601 2.4790 2.4790 2.7726 2.7726 2.9370 2.9370 3.1556 3.1556 3.4912 3.4912 3.9246 3.9246 4.2741 4.2741 4.7267 4.7267 5.3258 5.3258 5.5648 5.5648 8.3381 8.3381 9.3672 9.3672 10.1511 10.1511 10.2651 10.2651 k = 0.5000-1.0819-1.1405 ( 4516 PWs) bands (ev): -7.9932 -7.9932 -7.9494 -7.9494 -6.7282 -6.7282 -6.4636 -6.4636 1.2934 1.2934 1.9739 1.9739 2.4742 2.4742 2.7405 2.7405 2.9441 2.9441 3.1562 3.1562 3.5147 3.5147 3.8615 3.8615 4.2889 4.2889 4.6813 4.6813 5.2978 5.2978 5.5905 5.5905 8.2717 8.2717 9.3133 9.3133 10.1902 10.1902 10.2688 10.2688 k = 0.5000-1.0662-1.1671 ( 4510 PWs) bands (ev): -7.9885 -7.9885 -7.9463 -7.9463 -6.7194 -6.7194 -6.4660 -6.4660 1.3283 1.3283 1.9877 1.9877 2.4684 2.4684 2.7056 2.7056 2.9541 2.9541 3.1602 3.1602 3.5359 3.5359 3.7999 3.7999 4.3054 4.3054 4.6342 4.6342 5.2677 5.2677 5.6156 5.6156 8.2079 8.2079 9.2600 9.2600 10.2240 10.2240 10.2762 10.2762 k = 0.5000-1.0505-1.1936 ( 4508 PWs) bands (ev): -7.9838 -7.9838 -7.9432 -7.9432 -6.7101 -6.7101 -6.4687 -6.4687 1.3648 1.3648 2.0010 2.0010 2.4615 2.4615 2.6693 2.6693 2.9666 2.9666 3.1671 3.1671 3.5516 3.5516 3.7436 3.7436 4.3235 4.3235 4.5856 4.5856 5.2356 5.2356 5.6401 5.6401 8.1470 8.1470 9.2077 9.2077 10.2485 10.2485 10.2914 10.2914 k = 0.5000-1.0348-1.2202 ( 4506 PWs) bands (ev): -7.9790 -7.9790 -7.9402 -7.9402 -6.7005 -6.7005 -6.4717 -6.4717 1.4027 1.4027 2.0133 2.0133 2.4539 2.4539 2.6328 2.6328 2.9814 2.9814 3.1759 3.1759 3.5541 3.5541 3.7013 3.7013 4.3424 4.3424 4.5361 4.5361 5.2017 5.2017 5.6637 5.6637 8.0893 8.0893 9.1569 9.1569 10.2623 10.2623 10.3151 10.3151 k = 0.5000-1.0191-1.2468 ( 4500 PWs) bands (ev): -7.9741 -7.9741 -7.9373 -7.9373 -6.6906 -6.6906 -6.4752 -6.4752 1.4417 1.4417 2.0240 2.0240 2.4458 2.4458 2.5976 2.5976 2.9979 2.9979 3.1859 3.1859 3.5318 3.5318 3.6854 3.6854 4.3606 4.3606 4.4875 4.4875 5.1662 5.1662 5.6863 5.6863 8.0349 8.0349 9.1079 9.1079 10.2714 10.2714 10.3411 10.3411 k = 0.5000-1.0034-1.2733 ( 4496 PWs) bands (ev): -7.9692 -7.9692 -7.9345 -7.9345 -6.6805 -6.6805 -6.4790 -6.4790 1.4815 1.4815 2.0321 2.0321 2.4374 2.4374 2.5652 2.5652 3.0156 3.0156 3.1958 3.1958 3.4893 3.4893 3.6928 3.6928 4.3710 4.3710 4.4470 4.4470 5.1293 5.1293 5.7079 5.7079 7.9842 7.9842 9.0612 9.0612 10.2793 10.2793 10.3653 10.3653 k = 0.5000-0.9877-1.2999 ( 4500 PWs) bands (ev): -7.9644 -7.9644 -7.9320 -7.9320 -6.6701 -6.6701 -6.4833 -6.4833 1.5220 1.5220 2.0369 2.0369 2.4288 2.4288 2.5371 2.5371 3.0337 3.0337 3.2042 3.2042 3.4409 3.4409 3.7111 3.7111 4.3504 4.3504 4.4381 4.4381 5.0912 5.0912 5.7281 5.7281 7.9374 7.9374 9.0171 9.0171 10.2871 10.2871 10.3860 10.3860 k = 0.5000-0.9720-1.3264 ( 4500 PWs) bands (ev): -7.9596 -7.9596 -7.9297 -7.9297 -6.6596 -6.6596 -6.4880 -6.4880 1.5627 1.5627 2.0373 2.0373 2.4200 2.4200 2.5149 2.5149 3.0508 3.0508 3.2087 3.2087 3.3962 3.3962 3.7340 3.7340 4.3049 4.3049 4.4550 4.4550 5.0522 5.0522 5.7470 5.7470 7.8946 7.8946 8.9759 8.9759 10.2951 10.2951 10.4025 10.4025 k = 0.5000-0.9564-1.3530 ( 4498 PWs) bands (ev): -7.9549 -7.9549 -7.9277 -7.9277 -6.6491 -6.6491 -6.4931 -6.4931 1.6033 1.6033 2.0328 2.0328 2.4109 2.4109 2.5002 2.5002 3.0647 3.0647 3.2064 3.2064 3.3618 3.3618 3.7594 3.7594 4.2539 4.2539 4.4787 4.4787 5.0126 5.0126 5.7645 5.7645 7.8562 7.8562 8.9379 8.9379 10.3034 10.3034 10.4146 10.4146 k = 0.5000-0.9407-1.3796 ( 4504 PWs) bands (ev): -7.9505 -7.9505 -7.9261 -7.9261 -6.6386 -6.6386 -6.4987 -6.4987 1.6433 1.6433 2.0231 2.0231 2.4016 2.4016 2.4934 2.4934 3.0708 3.0708 3.1980 3.1980 3.3417 3.3417 3.7868 3.7868 4.2025 4.2025 4.5046 4.5046 4.9725 4.9725 5.7802 5.7802 7.8223 7.8223 8.9034 8.9034 10.3119 10.3119 10.4223 10.4223 k = 0.5000-0.9250-1.4061 ( 4506 PWs) bands (ev): -7.9462 -7.9462 -7.9248 -7.9248 -6.6282 -6.6282 -6.5046 -6.5046 1.6822 1.6822 2.0089 2.0089 2.3925 2.3925 2.4942 2.4942 3.0627 3.0627 3.1917 3.1917 3.3336 3.3336 3.8158 3.8158 4.1528 4.1528 4.5315 4.5315 4.9325 4.9325 5.7943 5.7943 7.7931 7.7931 8.8727 8.8727 10.3206 10.3206 10.4257 10.4257 k = 0.5000-0.9093-1.4327 ( 4514 PWs) bands (ev): -7.9422 -7.9422 -7.9240 -7.9240 -6.6181 -6.6181 -6.5108 -6.5108 1.7191 1.7191 1.9912 1.9912 2.3842 2.3842 2.5014 2.5014 3.0392 3.0392 3.1944 3.1944 3.3311 3.3311 3.8464 3.8464 4.1061 4.1061 4.5586 4.5586 4.8929 4.8929 5.8064 5.8064 7.7687 7.7687 8.8458 8.8458 10.3294 10.3294 10.4254 10.4254 k = 0.5000-0.8936-1.4592 ( 4526 PWs) bands (ev): -7.9386 -7.9386 -7.9236 -7.9236 -6.6085 -6.6085 -6.5172 -6.5172 1.7531 1.7531 1.9720 1.9720 2.3772 2.3772 2.5135 2.5135 3.0072 3.0072 3.2032 3.2032 3.3293 3.3293 3.8783 3.8783 4.0641 4.0641 4.5855 4.5855 4.8541 4.8541 5.8166 5.8166 7.7492 7.7492 8.8231 8.8231 10.3382 10.3382 10.4219 10.4219 k = 0.5000-0.8779-1.4858 ( 4520 PWs) bands (ev): -7.9353 -7.9353 -7.9237 -7.9237 -6.5998 -6.5998 -6.5234 -6.5234 1.7826 1.7826 1.9534 1.9534 2.3715 2.3715 2.5290 2.5290 2.9735 2.9735 3.2136 3.2136 3.3250 3.3250 3.9111 3.9111 4.0289 4.0289 4.6112 4.6112 4.8172 4.8172 5.8248 5.8248 7.7349 7.7349 8.8048 8.8048 10.3468 10.3468 10.4161 10.4161 k = 0.5000-0.8622-1.5124 ( 4522 PWs) bands (ev): -7.9324 -7.9324 -7.9243 -7.9243 -6.5926 -6.5926 -6.5288 -6.5288 1.8046 1.8046 1.9390 1.9390 2.3672 2.3672 2.5467 2.5467 2.9422 2.9422 3.2222 3.2222 3.3171 3.3171 3.9417 3.9417 4.0046 4.0046 4.6342 4.6342 4.7839 4.7839 5.8307 5.8307 7.7257 7.7257 8.7910 8.7910 10.3550 10.3550 10.4086 10.4086 k = 0.5000-0.8465-1.5389 ( 4524 PWs) bands (ev): -7.9303 -7.9303 -7.9252 -7.9252 -6.5881 -6.5881 -6.5323 -6.5323 1.8154 1.8154 1.9331 1.9331 2.3639 2.3639 2.5651 2.5651 2.9163 2.9163 3.2255 3.2255 3.3061 3.3061 3.9555 3.9555 4.0068 4.0068 4.6506 4.6506 4.7582 4.7582 5.8344 5.8344 7.7219 7.7219 8.7818 8.7818 10.3623 10.3623 10.4004 10.4004 k = 0.5000-0.8309-1.5655 ( 4524 PWs) bands (ev): -7.9296 -7.9296 -7.9257 -7.9257 -6.5876 -6.5876 -6.5328 -6.5328 1.8135 1.8135 1.9375 1.9375 2.3614 2.3614 2.5830 2.5830 2.8976 2.8976 3.2189 3.2189 3.2955 3.2955 3.9503 3.9503 4.0375 4.0375 4.6522 4.6522 4.7484 4.7484 5.8357 5.8357 7.7234 7.7234 8.7774 8.7774 10.3674 10.3674 10.3929 10.3929 k = 0.5000-0.8152-1.5921 ( 4520 PWs) bands (ev): -7.9312 -7.9312 -7.9252 -7.9252 -6.5914 -6.5914 -6.5297 -6.5297 1.8030 1.8030 1.9486 1.9486 2.3589 2.3589 2.5998 2.5998 2.8877 2.8877 3.1989 3.1989 3.2888 3.2888 3.9465 3.9465 4.0758 4.0758 4.6371 4.6371 4.7569 4.7569 5.8345 5.8345 7.7304 7.7304 8.7779 8.7779 10.3674 10.3674 10.3895 10.3895 k = 0.8256-0.7548-1.4825 ( 4520 PWs) bands (ev): -7.9312 -7.9312 -7.9252 -7.9252 -6.5914 -6.5914 -6.5297 -6.5297 1.8030 1.8030 1.9486 1.9486 2.3589 2.3589 2.5998 2.5998 2.8877 2.8877 3.1989 3.1989 3.2888 3.2888 3.9465 3.9465 4.0758 4.0758 4.6371 4.6371 4.7569 4.7569 5.8345 5.8345 7.7304 7.7304 8.7779 8.7779 10.3674 10.3674 10.3895 10.3895 k = 0.8199-0.7399-1.4555 ( 4520 PWs) bands (ev): -7.9342 -7.9342 -7.9245 -7.9245 -6.5988 -6.5988 -6.5241 -6.5241 1.7889 1.7889 1.9618 1.9618 2.3555 2.3555 2.6154 2.6154 2.8868 2.8868 3.1671 3.1671 3.2851 3.2851 3.9482 3.9482 4.1169 4.1169 4.6142 4.6142 4.7749 4.7749 5.8308 5.8308 7.7432 7.7432 8.7835 8.7835 10.3612 10.3612 10.3911 10.3911 k = 0.8142-0.7250-1.4286 ( 4514 PWs) bands (ev): -7.9381 -7.9381 -7.9243 -7.9243 -6.6087 -6.6087 -6.5170 -6.5170 1.7744 1.7744 1.9742 1.9742 2.3506 2.3506 2.6302 2.6302 2.8939 2.8939 3.1286 3.1286 3.2814 3.2814 3.9551 3.9551 4.1583 4.1583 4.5909 4.5909 4.7958 4.7958 5.8245 5.8245 7.7617 7.7617 8.7944 8.7944 10.3528 10.3528 10.3938 10.3938 k = 0.8085-0.7102-1.4016 ( 4512 PWs) bands (ev): -7.9428 -7.9428 -7.9247 -7.9247 -6.6201 -6.6201 -6.5093 -6.5093 1.7614 1.7614 1.9849 1.9849 2.3439 2.3439 2.6452 2.6452 2.9054 2.9054 3.0891 3.0891 3.2761 3.2761 3.9662 3.9662 4.1991 4.1991 4.5702 4.5702 4.8171 4.8171 5.8156 5.8156 7.7860 7.7860 8.8105 8.8105 10.3441 10.3441 10.3954 10.3954 k = 0.8028-0.6953-1.3746 ( 4520 PWs) bands (ev): -7.9483 -7.9483 -7.9259 -7.9259 -6.6327 -6.6327 -6.5015 -6.5015 1.7505 1.7505 1.9936 1.9936 2.3352 2.3352 2.6607 2.6607 2.9133 2.9133 3.0573 3.0573 3.2685 3.2685 3.9801 3.9801 4.2377 4.2377 4.5542 4.5542 4.8378 4.8378 5.8040 5.8040 7.8161 7.8161 8.8318 8.8318 10.3359 10.3359 10.3947 10.3947 k = 0.7970-0.6804-1.3477 ( 4524 PWs) bands (ev): -7.9546 -7.9546 -7.9278 -7.9278 -6.6463 -6.6463 -6.4937 -6.4937 1.7423 1.7423 2.0006 2.0006 2.3253 2.3253 2.6758 2.6758 2.9053 2.9053 3.0466 3.0466 3.2583 3.2583 3.9959 3.9959 4.2727 4.2727 4.5444 4.5444 4.8575 4.8575 5.7900 5.7900 7.8521 7.8521 8.8582 8.8582 10.3283 10.3283 10.3911 10.3911 k = 0.7913-0.6656-1.3207 ( 4514 PWs) bands (ev): -7.9617 -7.9617 -7.9305 -7.9305 -6.6606 -6.6606 -6.4862 -6.4862 1.7371 1.7371 2.0060 2.0060 2.3149 2.3149 2.6875 2.6875 2.8805 2.8805 3.0604 3.0604 3.2459 3.2459 4.0126 4.0126 4.3020 4.3020 4.5425 4.5425 4.8759 4.8759 5.7735 5.7735 7.8938 7.8938 8.8896 8.8896 10.3214 10.3214 10.3839 10.3839 k = 0.7856-0.6507-1.2937 ( 4510 PWs) bands (ev): -7.9697 -7.9697 -7.9341 -7.9341 -6.6756 -6.6756 -6.4790 -6.4790 1.7351 1.7351 2.0100 2.0100 2.3047 2.3047 2.6888 2.6888 2.8556 2.8556 3.0877 3.0877 3.2321 3.2321 4.0293 4.0293 4.3243 4.3243 4.5496 4.5496 4.8926 4.8926 5.7550 5.7550 7.9412 7.9412 8.9257 8.9257 10.3148 10.3148 10.3726 10.3726 k = 0.7799-0.6358-1.2668 ( 4510 PWs) bands (ev): -7.9784 -7.9784 -7.9385 -7.9385 -6.6912 -6.6912 -6.4723 -6.4723 1.7364 1.7364 2.0130 2.0130 2.2956 2.2956 2.6713 2.6713 2.8461 2.8461 3.1187 3.1187 3.2194 3.2194 4.0453 4.0453 4.3395 4.3395 4.5656 4.5656 4.9076 4.9076 5.7347 5.7347 7.9942 7.9942 8.9661 8.9661 10.3083 10.3083 10.3570 10.3570 k = 0.7742-0.6210-1.2398 ( 4502 PWs) bands (ev): -7.9880 -7.9880 -7.9439 -7.9439 -6.7073 -6.7073 -6.4659 -6.4659 1.7408 1.7408 2.0150 2.0150 2.2883 2.2883 2.6357 2.6357 2.8540 2.8540 3.1419 3.1419 3.2164 3.2164 4.0601 4.0601 4.3491 4.3491 4.5885 4.5885 4.9204 4.9204 5.7132 5.7132 8.0524 8.0524 9.0106 9.0106 10.3009 10.3009 10.3373 10.3373 k = 0.7685-0.6061-1.2128 ( 4508 PWs) bands (ev): -7.9985 -7.9985 -7.9502 -7.9502 -6.7239 -6.7239 -6.4600 -6.4600 1.7483 1.7483 2.0162 2.0162 2.2832 2.2832 2.5905 2.5905 2.8719 2.8719 3.1416 3.1416 3.2378 3.2378 4.0733 4.0733 4.3554 4.3554 4.6156 4.6156 4.9307 4.9307 5.6910 5.6910 8.1156 8.1156 9.0583 9.0583 10.2912 10.2912 10.3146 10.3146 k = 0.7628-0.5912-1.1858 ( 4508 PWs) bands (ev): -8.0097 -8.0097 -7.9575 -7.9575 -6.7408 -6.7408 -6.4546 -6.4546 1.7587 1.7587 2.0165 2.0165 2.2808 2.2808 2.5419 2.5419 2.8941 2.8941 3.1253 3.1253 3.2756 3.2756 4.0843 4.0843 4.3602 4.3602 4.6447 4.6447 4.9379 4.9379 5.6691 5.6691 8.1832 8.1832 9.1088 9.1088 10.2745 10.2745 10.2932 10.2932 k = 0.7571-0.5764-1.1589 ( 4508 PWs) bands (ev): -8.0218 -8.0218 -7.9659 -7.9659 -6.7581 -6.7581 -6.4497 -6.4497 1.7716 1.7716 2.0162 2.0162 2.2812 2.2812 2.4935 2.4935 2.9177 2.9177 3.1038 3.1038 3.3193 3.3193 4.0928 4.0928 4.3650 4.3650 4.6743 4.6743 4.9415 4.9415 5.6482 5.6482 8.2547 8.2547 9.1612 9.1612 10.2475 10.2475 10.2764 10.2764 k = 0.7513-0.5615-1.1319 ( 4500 PWs) bands (ev): -8.0347 -8.0347 -7.9752 -7.9752 -6.7757 -6.7757 -6.4454 -6.4454 1.7864 1.7864 2.0151 2.0151 2.2842 2.2842 2.4476 2.4476 2.9405 2.9405 3.0813 3.0813 3.3655 3.3655 4.0987 4.0987 4.3703 4.3703 4.7033 4.7033 4.9408 4.9408 5.6295 5.6295 8.3292 8.3292 9.2146 9.2146 10.2156 10.2156 10.2593 10.2593 k = 0.7456-0.5466-1.1049 ( 4500 PWs) bands (ev): -8.0483 -8.0483 -7.9856 -7.9856 -6.7935 -6.7935 -6.4415 -6.4415 1.8023 1.8023 2.0134 2.0134 2.2892 2.2892 2.4066 2.4066 2.9600 2.9600 3.0606 3.0606 3.4129 3.4129 4.1017 4.1017 4.3767 4.3767 4.7311 4.7311 4.9351 4.9351 5.6140 5.6140 8.4059 8.4059 9.2679 9.2679 10.1819 10.1819 10.2398 10.2398 k = 0.7399-0.5317-1.0780 ( 4512 PWs) bands (ev): -8.0627 -8.0627 -7.9970 -7.9970 -6.8114 -6.8114 -6.4382 -6.4382 1.8180 1.8180 2.0114 2.0114 2.2941 2.2941 2.3741 2.3741 2.9709 2.9709 3.0476 3.0476 3.4608 3.4608 4.1018 4.1018 4.3843 4.3843 4.7574 4.7574 4.9238 4.9238 5.6027 5.6027 8.4836 8.4836 9.3200 9.3200 10.1478 10.1478 10.2180 10.2180 k = 0.7342-0.5169-1.0510 ( 4512 PWs) bands (ev): -8.0779 -8.0779 -8.0094 -8.0094 -6.8294 -6.8294 -6.4353 -6.4353 1.8317 1.8317 2.0091 2.0091 2.2944 2.2944 2.3564 2.3564 2.9658 2.9658 3.0496 3.0496 3.5087 3.5087 4.0990 4.0990 4.3933 4.3933 4.7819 4.7819 4.9070 4.9070 5.5962 5.5962 8.5609 8.5609 9.3696 9.3696 10.1142 10.1142 10.1950 10.1950 k = 0.7285-0.5020-1.0240 ( 4512 PWs) bands (ev): -8.0937 -8.0937 -8.0229 -8.0229 -6.8475 -6.8475 -6.4330 -6.4330 1.8414 1.8414 2.0069 2.0069 2.2885 2.2885 2.3568 2.3568 2.9486 2.9486 3.0634 3.0634 3.5562 3.5562 4.0934 4.0934 4.4035 4.4035 4.8037 4.8037 4.8854 4.8854 5.5949 5.5949 8.6362 8.6362 9.4155 9.4155 10.0818 10.0818 10.1722 10.1722 k = 0.7228-0.4871-0.9971 ( 4510 PWs) bands (ev): -8.1102 -8.1102 -8.0374 -8.0374 -6.8655 -6.8655 -6.4312 -6.4312 1.8447 1.8447 2.0053 2.0053 2.2852 2.2852 2.3685 2.3685 2.9270 2.9270 3.0815 3.0815 3.6025 3.6025 4.0856 4.0856 4.4151 4.4151 4.8186 4.8186 4.8638 4.8638 5.5986 5.5986 8.7078 8.7078 9.4565 9.4565 10.0511 10.0511 10.1510 10.1510 k = 0.7171-0.4723-0.9701 ( 4506 PWs) bands (ev): -8.1274 -8.1274 -8.0529 -8.0529 -6.8835 -6.8835 -6.4299 -6.4299 1.8402 1.8402 2.0046 2.0046 2.2913 2.2913 2.3851 2.3851 2.9044 2.9044 3.1012 3.1012 3.6467 3.6467 4.0759 4.0759 4.4277 4.4277 4.8076 4.8076 4.8622 4.8622 5.6070 5.6070 8.7740 8.7740 9.4916 9.4916 10.0226 10.0226 10.1325 10.1325 k = 0.7114-0.4574-0.9431 ( 4506 PWs) bands (ev): -8.1451 -8.1451 -8.0694 -8.0694 -6.9014 -6.9014 -6.4291 -6.4291 1.8281 1.8281 2.0051 2.0051 2.3082 2.3082 2.4043 2.4043 2.8824 2.8824 3.1215 3.1215 3.6876 3.6876 4.0655 4.0655 4.4411 4.4411 4.7755 4.7755 4.8774 4.8774 5.6195 5.6195 8.8328 8.8328 9.5200 9.5200 9.9966 9.9966 10.1174 10.1174 k = 0.7056-0.4425-0.9161 ( 4504 PWs) bands (ev): -8.1634 -8.1634 -8.0868 -8.0868 -6.9190 -6.9190 -6.4288 -6.4288 1.8097 1.8097 2.0068 2.0068 2.3344 2.3344 2.4256 2.4256 2.8616 2.8616 3.1425 3.1425 3.7233 3.7233 4.0558 4.0558 4.4552 4.4552 4.7380 4.7380 4.8951 4.8951 5.6355 5.6355 8.8830 8.8830 9.5413 9.5413 9.9733 9.9733 10.1060 10.1060 k = 0.6999-0.4277-0.8892 ( 4506 PWs) bands (ev): -8.1822 -8.1822 -8.1051 -8.1051 -6.9365 -6.9365 -6.4289 -6.4289 1.7871 1.7871 2.0096 2.0096 2.3660 2.3660 2.4501 2.4501 2.8424 2.8424 3.1648 3.1648 3.7513 3.7513 4.0487 4.0487 4.4692 4.4692 4.6998 4.6998 4.9129 4.9129 5.6541 5.6541 8.9234 8.9234 9.5555 9.5555 9.9525 9.9525 10.0979 10.0979 k = 0.6942-0.4128-0.8622 ( 4502 PWs) bands (ev): -8.2014 -8.2014 -8.1242 -8.1242 -6.9537 -6.9537 -6.4294 -6.4294 1.7622 1.7622 2.0135 2.0135 2.3968 2.3968 2.4813 2.4813 2.8251 2.8251 3.1888 3.1888 3.7688 3.7688 4.0463 4.0463 4.4824 4.4824 4.6637 4.6637 4.9305 4.9305 5.6749 5.6749 8.9537 8.9537 9.5627 9.5627 9.9342 9.9342 10.0922 10.0922 k = 0.6885-0.3979-0.8352 ( 4502 PWs) bands (ev): -8.2209 -8.2209 -8.1441 -8.1441 -6.9707 -6.9707 -6.4304 -6.4304 1.7366 1.7366 2.0186 2.0186 2.4205 2.4205 2.5232 2.5232 2.8097 2.8097 3.2152 3.2152 3.7737 3.7737 4.0494 4.0494 4.4932 4.4932 4.6335 4.6335 4.9478 4.9478 5.6973 5.6973 8.9743 8.9743 9.5636 9.5636 9.9182 9.9182 10.0876 10.0876 k = 0.6828-0.3831-0.8083 ( 4500 PWs) bands (ev): -8.2408 -8.2408 -8.1647 -8.1647 -6.9873 -6.9873 -6.4318 -6.4318 1.7112 1.7112 2.0248 2.0248 2.4355 2.4355 2.5752 2.5752 2.7963 2.7963 3.2447 3.2447 3.7663 3.7663 4.0563 4.0563 4.4992 4.4992 4.6138 4.6138 4.9649 4.9649 5.7207 5.7207 8.9859 8.9859 9.5589 9.5589 9.9041 9.9041 10.0824 10.0824 k = 0.6771-0.3682-0.7813 ( 4508 PWs) bands (ev): -8.2610 -8.2610 -8.1860 -8.1860 -7.0036 -7.0036 -6.4336 -6.4336 1.6869 1.6869 2.0322 2.0322 2.4437 2.4437 2.6332 2.6332 2.7857 2.7857 3.2776 3.2776 3.7487 3.7487 4.0626 4.0626 4.5001 4.5001 4.6080 4.6080 4.9820 4.9820 5.7449 5.7449 8.9898 8.9898 9.5494 9.5494 9.8916 9.8916 10.0754 10.0754 k = 0.6714-0.3533-0.7543 ( 4506 PWs) bands (ev): -8.2814 -8.2814 -8.2078 -8.2078 -7.0196 -7.0196 -6.4358 -6.4358 1.6641 1.6641 2.0409 2.0409 2.4467 2.4467 2.6900 2.6900 2.7820 2.7820 3.3140 3.3140 3.7238 3.7238 4.0638 4.0638 4.5005 4.5005 4.6141 4.6141 4.9991 4.9991 5.7694 5.7694 8.9874 8.9874 9.5356 9.5356 9.8805 9.8805 10.0653 10.0653 k = 0.6657-0.3385-0.7274 ( 4504 PWs) bands (ev): -8.3019 -8.3019 -8.2300 -8.2300 -7.0352 -7.0352 -6.4383 -6.4383 1.6434 1.6434 2.0509 2.0509 2.4458 2.4458 2.7230 2.7230 2.8057 2.8057 3.3534 3.3534 3.6947 3.6947 4.0568 4.0568 4.5067 4.5067 4.6273 4.6273 5.0164 5.0164 5.7940 5.7940 8.9801 8.9801 9.5182 9.5182 9.8707 9.8707 10.0516 10.0516 k = 0.6599-0.3236-0.7004 ( 4508 PWs) bands (ev): -8.3225 -8.3225 -8.2527 -8.2527 -7.0503 -7.0503 -6.4412 -6.4412 1.6249 1.6249 2.0622 2.0622 2.4419 2.4419 2.7228 2.7228 2.8645 2.8645 3.3941 3.3941 3.6643 3.6643 4.0412 4.0412 4.5213 4.5213 4.6445 4.6445 5.0340 5.0340 5.8185 5.8185 8.9691 8.9691 9.4976 9.4976 9.8621 9.8621 10.0339 10.0339 k = 0.6542-0.3087-0.6734 ( 4502 PWs) bands (ev): -8.3431 -8.3431 -8.2756 -8.2756 -7.0651 -7.0651 -6.4444 -6.4444 1.6090 1.6090 2.0748 2.0748 2.4357 2.4357 2.7120 2.7120 2.9341 2.9341 3.4320 3.4320 3.6378 3.6378 4.0189 4.0189 4.5436 4.5436 4.6644 4.6644 5.0520 5.0520 5.8427 5.8427 8.9555 8.9555 9.4741 9.4741 9.8545 9.8545 10.0120 10.0120 k = 0.6485-0.2938-0.6464 ( 4506 PWs) bands (ev): -8.3636 -8.3636 -8.2988 -8.2988 -7.0795 -7.0795 -6.4479 -6.4479 1.5957 1.5957 2.0886 2.0886 2.4279 2.4279 2.6978 2.6978 3.0056 3.0056 3.4564 3.4564 3.6261 3.6261 3.9933 3.9933 4.5710 4.5710 4.6866 4.6866 5.0705 5.0705 5.8666 5.8666 8.9402 8.9402 9.4480 9.4480 9.8480 9.8480 9.9861 9.9861 k = 0.6428-0.2790-0.6195 ( 4504 PWs) bands (ev): -8.3840 -8.3840 -8.3221 -8.3221 -7.0934 -7.0934 -6.4516 -6.4516 1.5852 1.5852 2.1036 2.1036 2.4189 2.4189 2.6819 2.6819 3.0755 3.0755 3.4539 3.4539 3.6429 3.6429 3.9682 3.9682 4.6003 4.6003 4.7116 4.7116 5.0896 5.0896 5.8900 5.8900 8.9238 8.9238 9.4196 9.4196 9.8423 9.8423 9.9566 9.9566 k = 0.6371-0.2641-0.5925 ( 4498 PWs) bands (ev): -8.4043 -8.4043 -8.3453 -8.3453 -7.1069 -7.1069 -6.4556 -6.4556 1.5777 1.5777 2.1195 2.1195 2.4092 2.4092 2.6648 2.6648 3.1402 3.1402 3.4284 3.4284 3.6841 3.6841 3.9479 3.9479 4.6288 4.6288 4.7403 4.7403 5.1095 5.1095 5.9128 5.9128 8.9071 8.9071 9.3891 9.3891 9.8373 9.8373 9.9240 9.9240 k = 0.6314-0.2492-0.5655 ( 4500 PWs) bands (ev): -8.4242 -8.4242 -8.3685 -8.3685 -7.1199 -7.1199 -6.4597 -6.4597 1.5730 1.5730 2.1363 2.1363 2.3990 2.3990 2.6471 2.6471 3.1954 3.1954 3.3926 3.3926 3.7370 3.7370 3.9372 3.9372 4.6543 4.6543 4.7733 4.7733 5.1302 5.1302 5.9351 5.9351 8.8903 8.8903 9.3567 9.3567 9.8326 9.8326 9.8891 9.8891 k = 0.6257-0.2344-0.5386 ( 4512 PWs) bands (ev): -8.4439 -8.4439 -8.3915 -8.3915 -7.1325 -7.1325 -6.4641 -6.4641 1.5714 1.5714 2.1536 2.1536 2.3886 2.3886 2.6294 2.6294 3.2351 3.2351 3.3542 3.3542 3.7948 3.7948 3.9411 3.9411 4.6761 4.6761 4.8102 4.8102 5.1517 5.1517 5.9567 5.9567 8.8740 8.8740 9.3227 9.3227 9.8262 9.8262 9.8540 9.8540 k = 0.6200-0.2195-0.5116 ( 4518 PWs) bands (ev): -8.4632 -8.4632 -8.4143 -8.4143 -7.1446 -7.1446 -6.4685 -6.4685 1.5728 1.5728 2.1713 2.1713 2.3781 2.3781 2.6121 2.6121 3.2501 3.2501 3.3213 3.3213 3.8550 3.8550 3.9633 3.9633 4.6947 4.6947 4.8500 4.8500 5.1742 5.1742 5.9777 5.9777 8.8582 8.8582 9.2872 9.2872 9.8048 9.8048 9.8327 9.8327 k = 0.6142-0.2046-0.4846 ( 4516 PWs) bands (ev): -8.4820 -8.4820 -8.4366 -8.4366 -7.1562 -7.1562 -6.4731 -6.4731 1.5773 1.5773 2.1887 2.1887 2.3676 2.3676 2.5960 2.5960 3.2318 3.2318 3.3020 3.3020 3.9184 3.9184 4.0028 4.0028 4.7110 4.7110 4.8915 4.8915 5.1974 5.1974 5.9979 5.9979 8.8433 8.8433 9.2506 9.2506 9.7671 9.7671 9.8267 9.8267 k = 0.6085-0.1898-0.4577 ( 4518 PWs) bands (ev): -8.5004 -8.5004 -8.4585 -8.4585 -7.1674 -7.1674 -6.4778 -6.4778 1.5847 1.5847 2.2055 2.2055 2.3571 2.3571 2.5818 2.5818 3.1941 3.1941 3.2847 3.2847 3.9870 3.9870 4.0543 4.0543 4.7261 4.7261 4.9338 4.9338 5.2215 5.2215 6.0175 6.0175 8.8293 8.8293 9.2131 9.2131 9.7269 9.7269 9.8227 9.8227 k = 0.6028-0.1749-0.4307 ( 4514 PWs) bands (ev): -8.5182 -8.5182 -8.4799 -8.4799 -7.1781 -7.1781 -6.4825 -6.4825 1.5952 1.5952 2.2210 2.2210 2.3466 2.3466 2.5704 2.5704 3.1510 3.1510 3.2595 3.2595 4.0605 4.0605 4.1131 4.1131 4.7410 4.7410 4.9760 4.9760 5.2462 5.2462 6.0362 6.0362 8.8163 8.8163 9.1749 9.1749 9.6865 9.6865 9.8188 9.8188 k = 0.5971-0.1600-0.4037 ( 4518 PWs) bands (ev): -8.5353 -8.5353 -8.5006 -8.5006 -7.1882 -7.1882 -6.4873 -6.4873 1.6087 1.6087 2.2345 2.2345 2.3359 2.3359 2.5627 2.5627 3.1064 3.1064 3.2267 3.2267 4.1333 4.1333 4.1793 4.1793 4.7570 4.7570 5.0178 5.0178 5.2714 5.2714 6.0541 6.0541 8.8043 8.8043 9.1362 9.1362 9.6467 9.6467 9.8146 9.8146 k = 0.5914-0.1452-0.3767 ( 4518 PWs) bands (ev): -8.5518 -8.5518 -8.5206 -8.5206 -7.1979 -7.1979 -6.4920 -6.4920 1.6251 1.6251 2.2455 2.2455 2.3250 2.3250 2.5595 2.5595 3.0613 3.0613 3.1884 3.1884 4.1956 4.1956 4.2575 4.2575 4.7754 4.7754 5.0587 5.0587 5.2970 5.2970 6.0709 6.0709 8.7933 8.7933 9.0973 9.0973 9.6082 9.6082 9.8099 9.8099 k = 0.5857-0.1303-0.3498 ( 4520 PWs) bands (ev): -8.5676 -8.5676 -8.5398 -8.5398 -7.2070 -7.2070 -6.4966 -6.4966 1.6444 1.6444 2.2533 2.2533 2.3139 2.3139 2.5613 2.5613 3.0160 3.0160 3.1470 3.1470 4.2461 4.2461 4.3450 4.3450 4.7977 4.7977 5.0984 5.0984 5.3229 5.3229 6.0865 6.0865 8.7831 8.7831 9.0584 9.0584 9.5718 9.5718 9.8046 9.8046 k = 0.5800-0.1154-0.3228 ( 4526 PWs) bands (ev): -8.5826 -8.5826 -8.5581 -8.5581 -7.2156 -7.2156 -6.5011 -6.5011 1.6665 1.6665 2.2577 2.2577 2.3027 2.3027 2.5681 2.5681 2.9703 2.9703 3.1041 3.1041 4.2866 4.2866 4.4364 4.4364 4.8249 4.8249 5.1370 5.1370 5.3488 5.3488 6.1008 6.1008 8.7738 8.7738 9.0199 9.0199 9.5381 9.5381 9.7985 9.7985 k = 0.5743-0.1006-0.2958 ( 4524 PWs) bands (ev): -8.5968 -8.5968 -8.5755 -8.5755 -7.2237 -7.2237 -6.5055 -6.5055 1.6914 1.6914 2.2587 2.2587 2.2920 2.2920 2.5796 2.5796 2.9239 2.9239 3.0615 3.0615 4.3177 4.3177 4.5286 4.5286 4.8578 4.8578 5.1742 5.1742 5.3747 5.3747 6.1134 6.1134 8.7650 8.7650 8.9820 8.9820 9.5077 9.5077 9.7917 9.7917 k = 0.5685-0.0857-0.2689 ( 4528 PWs) bands (ev): -8.6101 -8.6101 -8.5918 -8.5918 -7.2312 -7.2312 -6.5098 -6.5098 1.7189 1.7189 2.2556 2.2556 2.2829 2.2829 2.5949 2.5949 2.8766 2.8766 3.0203 3.0203 4.3396 4.3396 4.6195 4.6195 4.8964 4.8964 5.2100 5.2100 5.4004 5.4004 6.1241 6.1241 8.7567 8.7567 8.9449 8.9449 9.4813 9.4813 9.7841 9.7841 k = 0.5628-0.0708-0.2419 ( 4524 PWs) bands (ev): -8.6225 -8.6225 -8.6071 -8.6071 -7.2382 -7.2382 -6.5138 -6.5138 1.7491 1.7491 2.2485 2.2485 2.2763 2.2763 2.6130 2.6130 2.8279 2.8279 2.9815 2.9815 4.3535 4.3535 4.7072 4.7072 4.9402 4.9402 5.2446 5.2446 5.4260 5.4260 6.1326 6.1326 8.7487 8.7487 8.9090 8.9090 9.4595 9.4595 9.7757 9.7757 k = 0.5571-0.0559-0.2149 ( 4526 PWs) bands (ev): -8.6340 -8.6340 -8.6213 -8.6213 -7.2446 -7.2446 -6.5176 -6.5176 1.7817 1.7817 2.2386 2.2386 2.2718 2.2718 2.6326 2.6326 2.7781 2.7781 2.9459 2.9459 4.3605 4.3605 4.7895 4.7895 4.9886 4.9886 5.2779 5.2779 5.4515 5.4515 6.1385 6.1385 8.7407 8.7407 8.8747 8.8747 9.4428 9.4428 9.7667 9.7667 k = 0.5514-0.0411-0.1880 ( 4526 PWs) bands (ev): -8.6444 -8.6444 -8.6342 -8.6342 -7.2504 -7.2504 -6.5212 -6.5212 1.8166 1.8166 2.2277 2.2277 2.2682 2.2682 2.6517 2.6517 2.7283 2.7283 2.9138 2.9138 4.3621 4.3621 4.8641 4.8641 5.0410 5.0410 5.3098 5.3098 5.4770 5.4770 6.1415 6.1415 8.7327 8.7327 8.8422 8.8422 9.4318 9.4318 9.7572 9.7572 k = 0.5457-0.0262-0.1610 ( 4530 PWs) bands (ev): -8.6539 -8.6539 -8.6460 -8.6460 -7.2557 -7.2557 -6.5244 -6.5244 1.8538 1.8538 2.2167 2.2167 2.2652 2.2652 2.6562 2.6562 2.6921 2.6921 2.8853 2.8853 4.3599 4.3599 4.9287 4.9287 5.0964 5.0964 5.3403 5.3403 5.5029 5.5029 6.1414 6.1414 8.7245 8.7245 8.8120 8.8120 9.4267 9.4267 9.7474 9.7474 k = 0.5400-0.0113-0.1340 ( 4526 PWs) bands (ev): -8.6623 -8.6623 -8.6564 -8.6564 -7.2603 -7.2603 -6.5274 -6.5274 1.8931 1.8931 2.2064 2.2064 2.2624 2.2624 2.6132 2.6132 2.7019 2.7019 2.8603 2.8603 4.3551 4.3551 4.9825 4.9825 5.1532 5.1532 5.3691 5.3691 5.5297 5.5297 6.1380 6.1380 8.7162 8.7162 8.7845 8.7845 9.4279 9.4279 9.7374 9.7374 k = 0.5343 0.0035-0.1070 ( 4520 PWs) bands (ev): -8.6697 -8.6697 -8.6656 -8.6656 -7.2644 -7.2644 -6.5299 -6.5299 1.9342 1.9342 2.1970 2.1970 2.2600 2.2600 2.5606 2.5606 2.7197 2.7197 2.8389 2.8389 4.3487 4.3487 5.0261 5.0261 5.2081 5.2081 5.3957 5.3957 5.5579 5.5579 6.1312 6.1312 8.7078 8.7078 8.7602 8.7602 9.4354 9.4354 9.7275 9.7275 k = 0.5286 0.0184-0.0801 ( 4520 PWs) bands (ev): -8.6760 -8.6760 -8.6733 -8.6733 -7.2678 -7.2678 -6.5322 -6.5322 1.9770 1.9770 2.1888 2.1888 2.2578 2.2578 2.5069 2.5069 2.7367 2.7367 2.8209 2.8209 4.3417 4.3417 5.0606 5.0606 5.2578 5.2578 5.4194 5.4194 5.5877 5.5877 6.1214 6.1214 8.6993 8.6993 8.7396 8.7396 9.4491 9.4491 9.7177 9.7177 k = 0.5228 0.0333-0.0531 ( 4516 PWs) bands (ev): -8.6812 -8.6812 -8.6797 -8.6797 -7.2706 -7.2706 -6.5340 -6.5340 2.0210 2.0210 2.1820 2.1820 2.2561 2.2561 2.4535 2.4535 2.7516 2.7516 2.8063 2.8063 4.3349 4.3349 5.0874 5.0874 5.2998 5.2998 5.4395 5.4395 5.6186 5.6186 6.1091 6.1091 8.6908 8.6908 8.7231 8.7231 9.4687 9.4687 9.7080 9.7080 k = 0.5171 0.0481-0.0261 ( 4512 PWs) bands (ev): -8.6854 -8.6854 -8.6846 -8.6846 -7.2728 -7.2728 -6.5355 -6.5355 2.0655 2.0655 2.1768 2.1768 2.2546 2.2546 2.4012 2.4012 2.7638 2.7638 2.7950 2.7950 4.3290 4.3290 5.1074 5.1074 5.3326 5.3326 5.4554 5.4554 5.6487 5.6487 6.0957 6.0957 8.6827 8.6827 8.7111 8.7111 9.4934 9.4934 9.6975 9.6975 k = 0.5114 0.0630 0.0008 ( 4510 PWs) bands (ev): -8.6886 -8.6886 -8.6878 -8.6878 -7.2744 -7.2744 -6.5365 -6.5365 2.1087 2.1087 2.1739 2.1739 2.2536 2.2536 2.3516 2.3516 2.7727 2.7727 2.7870 2.7870 4.3243 4.3243 5.1212 5.1212 5.3558 5.3558 5.4670 5.4670 5.6747 5.6747 6.0830 6.0830 8.6758 8.6758 8.7032 8.7032 9.5219 9.5219 9.6840 9.6840 k = 0.5057 0.0779 0.0278 ( 4512 PWs) bands (ev): -8.6907 -8.6907 -8.6896 -8.6896 -7.2753 -7.2753 -6.5372 -6.5372 2.1438 2.1438 2.1756 2.1756 2.2531 2.2531 2.3089 2.3089 2.7778 2.7778 2.7827 2.7827 4.3214 4.3214 5.1293 5.1293 5.3695 5.3695 5.4739 5.4739 5.6928 5.6928 6.0737 6.0737 8.6712 8.6712 8.6988 8.6988 9.5500 9.5500 9.6655 9.6655 k = 0.5000 0.0927 0.0548 ( 4518 PWs) bands (ev): -8.6914 -8.6914 -8.6902 -8.6902 -7.2756 -7.2756 -6.5374 -6.5374 2.1555 2.1555 2.1824 2.1824 2.2530 2.2530 2.2885 2.2885 2.7786 2.7786 2.7820 2.7820 4.3204 4.3204 5.1320 5.1320 5.3740 5.3740 5.4762 5.4762 5.6993 5.6993 6.0702 6.0702 8.6696 8.6696 8.6973 8.6973 9.5645 9.5645 9.6534 9.6534 k = 0.5000 0.0927 0.0548 ( 4518 PWs) bands (ev): -8.6914 -8.6914 -8.6902 -8.6902 -7.2756 -7.2756 -6.5374 -6.5374 2.1555 2.1555 2.1824 2.1824 2.2530 2.2530 2.2885 2.2885 2.7786 2.7786 2.7820 2.7820 4.3204 4.3204 5.1320 5.1320 5.3740 5.3740 5.4762 5.4762 5.6993 5.6993 6.0702 6.0702 8.6696 8.6696 8.6973 8.6973 9.5645 9.5645 9.6534 9.6534 k = 0.4706 0.0873 0.0516 ( 4524 PWs) bands (ev): -8.7047 -8.7047 -8.6766 -8.6766 -7.2761 -7.2761 -6.5372 -6.5372 2.1554 2.1554 2.1824 2.1824 2.2269 2.2269 2.3171 2.3171 2.7787 2.7787 2.7821 2.7821 4.3149 4.3149 5.1324 5.1324 5.3730 5.3730 5.4766 5.4766 5.6988 5.6988 6.0744 6.0744 8.6696 8.6696 8.6973 8.6973 9.5646 9.5646 9.6537 9.6537 k = 0.4412 0.0818 0.0483 ( 4506 PWs) bands (ev): -8.7183 -8.7183 -8.6622 -8.6622 -7.2775 -7.2775 -6.5367 -6.5367 2.1553 2.1553 2.1823 2.1823 2.1910 2.1910 2.3606 2.3606 2.7787 2.7787 2.7825 2.7825 4.2987 4.2987 5.1336 5.1336 5.3699 5.3699 5.4779 5.4779 5.6973 5.6973 6.0869 6.0869 8.6694 8.6694 8.6971 8.6971 9.5652 9.5652 9.6547 9.6547 k = 0.4118 0.0764 0.0451 ( 4512 PWs) bands (ev): -8.7314 -8.7314 -8.6479 -8.6479 -7.2797 -7.2797 -6.5358 -6.5358 2.1541 2.1541 2.1575 2.1575 2.1823 2.1823 2.4076 2.4076 2.7789 2.7789 2.7830 2.7830 4.2722 4.2722 5.1356 5.1356 5.3651 5.3651 5.4799 5.4799 5.6948 5.6948 6.1067 6.1067 8.6692 8.6692 8.6969 8.6969 9.5661 9.5661 9.6562 9.6562 k = 0.3824 0.0709 0.0419 ( 4530 PWs) bands (ev): -8.7440 -8.7440 -8.6336 -8.6336 -7.2827 -7.2827 -6.5347 -6.5347 2.1239 2.1239 2.1552 2.1552 2.1821 2.1821 2.4572 2.4572 2.7790 2.7790 2.7838 2.7838 4.2363 4.2363 5.1383 5.1383 5.3589 5.3589 5.4828 5.4828 5.6914 5.6914 6.1328 6.1328 8.6689 8.6689 8.6966 8.6966 9.5674 9.5674 9.6583 9.6583 k = 0.3529 0.0655 0.0387 ( 4530 PWs) bands (ev): -8.7559 -8.7559 -8.6195 -8.6195 -7.2864 -7.2864 -6.5333 -6.5333 2.0939 2.0939 2.1550 2.1550 2.1820 2.1820 2.5090 2.5090 2.7793 2.7793 2.7850 2.7850 4.1920 4.1920 5.1417 5.1417 5.3516 5.3516 5.4864 5.4864 5.6870 5.6870 6.1636 6.1636 8.6686 8.6686 8.6962 8.6962 9.5689 9.5689 9.6609 9.6609 k = 0.3235 0.0600 0.0354 ( 4524 PWs) bands (ev): -8.7671 -8.7671 -8.6058 -8.6058 -7.2907 -7.2907 -6.5317 -6.5317 2.0664 2.0664 2.1548 2.1548 2.1818 2.1818 2.5628 2.5628 2.7795 2.7795 2.7869 2.7869 4.1405 4.1405 5.1459 5.1459 5.3435 5.3435 5.4908 5.4908 5.6818 5.6818 6.1977 6.1977 8.6682 8.6682 8.6957 8.6957 9.5707 9.5707 9.6638 9.6638 k = 0.2941 0.0546 0.0322 ( 4527 PWs) bands (ev): -8.7776 -8.7776 -8.5926 -8.5926 -7.2954 -7.2954 -6.5300 -6.5300 2.0413 2.0413 2.1546 2.1546 2.1817 2.1817 2.6176 2.6176 2.7798 2.7798 2.7900 2.7900 4.0828 4.0828 5.1507 5.1507 5.3349 5.3349 5.4959 5.4959 5.6758 5.6758 6.2338 6.2338 8.6677 8.6677 8.6952 8.6952 9.5726 9.5726 9.6671 9.6671 k = 0.2647 0.0491 0.0290 ( 4521 PWs) bands (ev): -8.7872 -8.7872 -8.5800 -8.5800 -7.3004 -7.3004 -6.5281 -6.5281 2.0187 2.0187 2.1544 2.1544 2.1815 2.1815 2.6719 2.6719 2.7801 2.7801 2.7960 2.7960 4.0201 4.0201 5.1561 5.1561 5.3258 5.3258 5.5017 5.5017 5.6691 5.6691 6.2704 6.2704 8.6673 8.6673 8.6947 8.6947 9.5746 9.5746 9.6705 9.6705 k = 0.2353 0.0436 0.0258 ( 4526 PWs) bands (ev): -8.7960 -8.7960 -8.5683 -8.5683 -7.3054 -7.3054 -6.5263 -6.5263 1.9986 1.9986 2.1541 2.1541 2.1813 2.1813 2.7201 2.7201 2.7804 2.7804 2.8102 2.8102 3.9533 3.9533 5.1622 5.1622 5.3165 5.3165 5.5081 5.5081 5.6617 5.6617 6.3064 6.3064 8.6668 8.6668 8.6942 8.6942 9.5766 9.5766 9.6740 9.6740 k = 0.2059 0.0382 0.0226 ( 4526 PWs) bands (ev): -8.8038 -8.8038 -8.5575 -8.5575 -7.3104 -7.3104 -6.5245 -6.5245 1.9808 1.9808 2.1539 2.1539 2.1811 2.1811 2.7509 2.7509 2.7807 2.7807 2.8437 2.8437 3.8835 3.8835 5.1687 5.1687 5.3070 5.3070 5.5150 5.5150 5.6538 5.6538 6.3407 6.3407 8.6663 8.6663 8.6937 8.6937 9.5785 9.5785 9.6775 9.6775 k = 0.1765 0.0327 0.0193 ( 4529 PWs) bands (ev): -8.8107 -8.8107 -8.5478 -8.5478 -7.3151 -7.3151 -6.5229 -6.5229 1.9655 1.9655 2.1537 2.1537 2.1809 2.1809 2.7639 2.7639 2.7809 2.7809 2.8967 2.8967 3.8116 3.8116 5.1757 5.1757 5.2974 5.2974 5.5224 5.5224 5.6456 5.6456 6.3723 6.3723 8.6659 8.6659 8.6932 8.6932 9.5803 9.5803 9.6807 9.6807 k = 0.1471 0.0273 0.0161 ( 4529 PWs) bands (ev): -8.8165 -8.8165 -8.5393 -8.5393 -7.3194 -7.3194 -6.5214 -6.5214 1.9525 1.9525 2.1535 2.1535 2.1808 2.1808 2.7695 2.7695 2.7812 2.7812 2.9583 2.9583 3.7385 3.7385 5.1830 5.1830 5.2879 5.2879 5.5302 5.5302 5.6370 5.6370 6.4005 6.4005 8.6655 8.6655 8.6928 8.6928 9.5820 9.5820 9.6837 9.6837 k = 0.1176 0.0218 0.0129 ( 4544 PWs) bands (ev): -8.8214 -8.8214 -8.5321 -8.5321 -7.3232 -7.3232 -6.5201 -6.5201 1.9419 1.9419 2.1533 2.1533 2.1806 2.1806 2.7723 2.7723 2.7814 2.7814 3.0234 3.0234 3.6652 3.6652 5.1905 5.1905 5.2786 5.2786 5.5380 5.5380 5.6284 5.6284 6.4245 6.4245 8.6652 8.6652 8.6924 8.6924 9.5834 9.5834 9.6863 9.6863 k = 0.0882 0.0164 0.0097 ( 4550 PWs) bands (ev): -8.8252 -8.8252 -8.5265 -8.5265 -7.3262 -7.3262 -6.5190 -6.5190 1.9337 1.9337 2.1531 2.1531 2.1805 2.1805 2.7740 2.7740 2.7816 2.7816 3.0892 3.0892 3.5932 3.5932 5.1980 5.1980 5.2697 5.2697 5.5458 5.5458 5.6201 5.6201 6.4438 6.4438 8.6649 8.6649 8.6921 8.6921 9.5845 9.5845 9.6884 9.6884 k = 0.0588 0.0109 0.0064 ( 4562 PWs) bands (ev): -8.8279 -8.8279 -8.5224 -8.5224 -7.3285 -7.3285 -6.5182 -6.5182 1.9279 1.9279 2.1530 2.1530 2.1804 2.1804 2.7749 2.7749 2.7817 2.7817 3.1526 3.1526 3.5254 3.5254 5.2049 5.2049 5.2618 5.2618 5.5529 5.5529 5.6126 5.6126 6.4579 6.4579 8.6647 8.6647 8.6919 8.6919 9.5853 9.5853 9.6900 9.6900 k = 0.0294 0.0055 0.0032 ( 4568 PWs) bands (ev): -8.8295 -8.8295 -8.5199 -8.5199 -7.3299 -7.3299 -6.5178 -6.5178 1.9243 1.9243 2.1530 2.1530 2.1804 2.1804 2.7754 2.7754 2.7818 2.7818 3.2063 3.2063 3.4691 3.4691 5.2103 5.2103 5.2558 5.2558 5.5583 5.5583 5.6069 5.6069 6.4665 6.4665 8.6646 8.6646 8.6917 8.6917 9.5858 9.5858 9.6909 9.6909 k = 0.0000 0.0000 0.0000 ( 4559 PWs) bands (ev): -8.8301 -8.8301 -8.5190 -8.5190 -7.3304 -7.3304 -6.5176 -6.5176 1.9232 1.9232 2.1529 2.1529 2.1803 2.1803 2.7756 2.7756 2.7818 2.7818 3.2304 3.2304 3.4441 3.4441 5.2124 5.2124 5.2535 5.2535 5.5604 5.5604 5.6046 5.6046 6.4694 6.4694 8.6646 8.6646 8.6917 8.6917 9.5860 9.5860 9.6913 9.6913 k = 0.0000 0.0000 0.0000 ( 4559 PWs) bands (ev): -8.8301 -8.8301 -8.5190 -8.5190 -7.3304 -7.3304 -6.5176 -6.5176 1.9232 1.9232 2.1529 2.1529 2.1803 2.1803 2.7756 2.7756 2.7818 2.7818 3.2304 3.2304 3.4441 3.4441 5.2124 5.2124 5.2535 5.2535 5.5604 5.5604 5.6046 5.6046 6.4694 6.4694 8.6646 8.6646 8.6917 8.6917 9.5860 9.5860 9.6913 9.6913 k = 0.0057-0.0149-0.0270 ( 4565 PWs) bands (ev): -8.8293 -8.8293 -8.5185 -8.5185 -7.3300 -7.3300 -6.5174 -6.5174 1.9231 1.9231 2.1523 2.1523 2.1798 2.1798 2.7746 2.7746 2.7819 2.7819 3.2323 3.2323 3.4472 3.4472 5.2086 5.2086 5.2510 5.2510 5.5578 5.5578 5.6019 5.6019 6.4681 6.4681 8.6664 8.6664 8.6934 8.6934 9.5748 9.5748 9.7008 9.7008 k = 0.0114-0.0298-0.0540 ( 4561 PWs) bands (ev): -8.8272 -8.8272 -8.5169 -8.5169 -7.3288 -7.3288 -6.5169 -6.5169 1.9227 1.9227 2.1496 2.1496 2.1789 2.1789 2.7686 2.7686 2.7857 2.7857 3.2379 3.2379 3.4564 3.4564 5.1971 5.1971 5.2434 5.2434 5.5501 5.5501 5.5937 5.5937 6.4642 6.4642 8.6716 8.6716 8.6985 8.6985 9.5505 9.5505 9.7178 9.7178 k = 0.0171-0.0446-0.0810 ( 4559 PWs) bands (ev): -8.8235 -8.8235 -8.5142 -8.5142 -7.3269 -7.3269 -6.5160 -6.5160 1.9220 1.9220 2.1433 2.1433 2.1797 2.1797 2.7574 2.7574 2.7934 2.7934 3.2471 3.2471 3.4711 3.4711 5.1780 5.1780 5.2304 5.2304 5.5377 5.5377 5.5807 5.5807 6.4576 6.4576 8.6792 8.6792 8.7077 8.7077 9.5237 9.5237 9.7312 9.7312 k = 0.0229-0.0595-0.1079 ( 4561 PWs) bands (ev): -8.8185 -8.8185 -8.5104 -8.5104 -7.3242 -7.3242 -6.5148 -6.5148 1.9211 1.9211 2.1327 2.1327 2.1831 2.1831 2.7425 2.7425 2.8044 2.8044 3.2594 3.2594 3.4906 3.4906 5.1514 5.1514 5.2117 5.2117 5.5211 5.5211 5.5635 5.5635 6.4484 6.4484 8.6881 8.6881 8.7217 8.7217 9.4986 9.4986 9.7408 9.7408 k = 0.0286-0.0744-0.1349 ( 4555 PWs) bands (ev): -8.8120 -8.8120 -8.5057 -8.5057 -7.3207 -7.3207 -6.5133 -6.5133 1.9200 1.9200 2.1184 2.1184 2.1888 2.1888 2.7246 2.7246 2.8186 2.8186 3.2743 3.2743 3.5141 3.5141 5.1174 5.1174 5.1872 5.1872 5.5009 5.5009 5.5430 5.5430 6.4365 6.4365 8.6973 8.6973 8.7405 8.7405 9.4769 9.4769 9.7485 9.7485 k = 0.0343-0.0893-0.1619 ( 4535 PWs) bands (ev): -8.8042 -8.8042 -8.4998 -8.4998 -7.3165 -7.3165 -6.5115 -6.5115 1.9185 1.9185 2.1014 2.1014 2.1963 2.1963 2.7048 2.7048 2.8358 2.8358 3.2913 3.2913 3.5408 3.5408 5.0761 5.0761 5.1568 5.1568 5.4779 5.4779 5.5200 5.5200 6.4219 6.4219 8.7065 8.7065 8.7638 8.7638 9.4597 9.4597 9.7556 9.7556 k = 0.0400-0.1041-0.1889 ( 4525 PWs) bands (ev): -8.7949 -8.7949 -8.4930 -8.4930 -7.3115 -7.3115 -6.5093 -6.5093 1.9168 1.9168 2.0826 2.0826 2.2054 2.2054 2.6837 2.6837 2.8559 2.8559 3.3095 3.3095 3.5699 3.5699 5.0280 5.0280 5.1204 5.1204 5.4525 5.4525 5.4952 5.4952 6.4047 6.4047 8.7153 8.7153 8.7911 8.7911 9.4474 9.4474 9.7625 9.7625 k = 0.0457-0.1190-0.2159 ( 4523 PWs) bands (ev): -8.7844 -8.7844 -8.4852 -8.4852 -7.3058 -7.3058 -6.5069 -6.5069 1.9148 1.9148 2.0625 2.0625 2.2156 2.2156 2.6622 2.6622 2.8789 2.8789 3.3281 3.3281 3.6009 3.6009 4.9736 4.9736 5.0787 5.0787 5.4252 5.4252 5.4691 5.4691 6.3850 6.3850 8.7235 8.7235 8.8216 8.8216 9.4406 9.4406 9.7693 9.7693 k = 0.0514-0.1339-0.2429 ( 4527 PWs) bands (ev): -8.7725 -8.7725 -8.4764 -8.4764 -7.2994 -7.2994 -6.5042 -6.5042 1.9125 1.9125 2.0417 2.0417 2.2266 2.2266 2.6411 2.6411 2.9047 2.9047 3.3462 3.3462 3.6332 3.6332 4.9134 4.9134 5.0324 5.0324 5.3964 5.3964 5.4421 5.4421 6.3628 6.3628 8.7307 8.7307 8.8549 8.8549 9.4395 9.4395 9.7760 9.7760 k = 0.0572-0.1488-0.2698 ( 4525 PWs) bands (ev): -8.7594 -8.7594 -8.4668 -8.4668 -7.2923 -7.2923 -6.5013 -6.5013 1.9098 1.9098 2.0209 2.0209 2.2382 2.2382 2.6210 2.6210 2.9332 2.9332 3.3629 3.3629 3.6664 3.6664 4.8482 4.8482 4.9825 4.9825 5.3663 5.3663 5.4142 5.4142 6.3386 6.3386 8.7369 8.7369 8.8906 8.8906 9.4442 9.4442 9.7828 9.7828 k = 0.0629-0.1636-0.2968 ( 4517 PWs) bands (ev): -8.7450 -8.7450 -8.4562 -8.4562 -7.2845 -7.2845 -6.4981 -6.4981 1.9068 1.9068 2.0003 2.0003 2.2499 2.2499 2.6026 2.6026 2.9643 2.9643 3.3771 3.3771 3.7002 3.7002 4.7787 4.7787 4.9305 4.9305 5.3349 5.3349 5.3856 5.3856 6.3123 6.3123 8.7419 8.7419 8.9282 8.9282 9.4547 9.4547 9.7896 9.7896 k = 0.0686-0.1785-0.3238 ( 4513 PWs) bands (ev): -8.7295 -8.7295 -8.4448 -8.4448 -7.2760 -7.2760 -6.4948 -6.4948 1.9034 1.9034 1.9805 1.9805 2.2613 2.2613 2.5867 2.5867 2.9980 2.9980 3.3880 3.3880 3.7342 3.7342 4.7054 4.7054 4.8779 4.8779 5.3023 5.3023 5.3562 5.3562 6.2842 6.2842 8.7457 8.7457 8.9673 8.9673 9.4707 9.4707 9.7965 9.7965 k = 0.0743-0.1934-0.3508 ( 4515 PWs) bands (ev): -8.7128 -8.7128 -8.4326 -8.4326 -7.2668 -7.2668 -6.4913 -6.4913 1.8996 1.8996 1.9617 1.9617 2.2717 2.2717 2.5738 2.5738 3.0341 3.0341 3.3945 3.3945 3.7681 3.7681 4.6289 4.6289 4.8262 4.8262 5.2685 5.2685 5.3259 5.3259 6.2546 6.2546 8.7485 8.7485 9.0077 9.0077 9.4919 9.4919 9.8036 9.8036 k = 0.0800-0.2083-0.3778 ( 4513 PWs) bands (ev): -8.6951 -8.6951 -8.4196 -8.4196 -7.2570 -7.2570 -6.4877 -6.4877 1.8953 1.8953 1.9445 1.9445 2.2808 2.2808 2.5648 2.5648 3.0725 3.0725 3.3957 3.3957 3.8019 3.8019 4.5497 4.5497 4.7771 4.7771 5.2335 5.2335 5.2950 5.2950 6.2235 6.2235 8.7505 8.7505 9.0490 9.0490 9.5179 9.5179 9.8111 9.8111 k = 0.0857-0.2231-0.4048 ( 4513 PWs) bands (ev): -8.6764 -8.6764 -8.4059 -8.4059 -7.2466 -7.2466 -6.4839 -6.4839 1.8904 1.8904 1.9292 1.9292 2.2878 2.2878 2.5601 2.5601 3.1128 3.1128 3.3910 3.3910 3.8352 3.8352 4.4685 4.4685 4.7319 4.7319 5.1972 5.1972 5.2633 5.2633 6.1913 6.1913 8.7521 8.7521 9.0909 9.0909 9.5480 9.5480 9.8190 9.8190 k = 0.0914-0.2380-0.4317 ( 4503 PWs) bands (ev): -8.6567 -8.6567 -8.3916 -8.3916 -7.2356 -7.2356 -6.4801 -6.4801 1.8845 1.8845 1.9162 1.9162 2.2927 2.2927 2.5599 2.5599 3.1549 3.1549 3.3798 3.3798 3.8679 3.8679 4.3856 4.3856 4.6918 4.6918 5.1596 5.1596 5.2311 5.2311 6.1579 6.1579 8.7536 8.7536 9.1333 9.1333 9.5817 9.5817 9.8275 9.8275 k = 0.0972-0.2529-0.4587 ( 4501 PWs) bands (ev): -8.6362 -8.6362 -8.3767 -8.3767 -7.2241 -7.2241 -6.4762 -6.4762 1.8777 1.8777 1.9058 1.9058 2.2954 2.2954 2.5643 2.5643 3.1978 3.1978 3.3625 3.3625 3.8998 3.8998 4.3017 4.3017 4.6576 4.6576 5.1208 5.1208 5.1984 5.1984 6.1236 6.1236 8.7553 8.7553 9.1758 9.1758 9.6185 9.6185 9.8367 9.8367 k = 0.1029-0.2678-0.4857 ( 4505 PWs) bands (ev): -8.6148 -8.6148 -8.3612 -8.3612 -7.2119 -7.2119 -6.4723 -6.4723 1.8703 1.8703 1.8979 1.8979 2.2961 2.2961 2.5727 2.5727 3.2390 3.2390 3.3414 3.3414 3.9307 3.9307 4.2173 4.2173 4.6298 4.6298 5.0810 5.0810 5.1654 5.1654 6.0884 6.0884 8.7575 8.7575 9.2182 9.2182 9.6578 9.6578 9.8468 9.8468 k = 0.1086-0.2827-0.5127 ( 4499 PWs) bands (ev): -8.5928 -8.5928 -8.3452 -8.3452 -7.1993 -7.1993 -6.4684 -6.4684 1.8629 1.8629 1.8919 1.8919 2.2955 2.2955 2.5844 2.5844 3.2638 3.2638 3.3313 3.3313 3.9600 3.9600 4.1337 4.1337 4.6082 4.6082 5.0403 5.0403 5.1324 5.1324 6.0525 6.0525 8.7605 8.7605 9.2602 9.2602 9.6991 9.6991 9.8578 9.8578 k = 0.1143-0.2975-0.5397 ( 4497 PWs) bands (ev): -8.5700 -8.5700 -8.3288 -8.3288 -7.1861 -7.1861 -6.4645 -6.4645 1.8564 1.8564 1.8872 1.8872 2.2942 2.2942 2.5986 2.5986 3.2451 3.2451 3.3597 3.3597 3.9836 3.9836 4.0553 4.0553 4.5924 4.5924 4.9989 4.9989 5.0994 5.0994 6.0159 6.0159 8.7645 8.7645 9.3017 9.3017 9.7418 9.7418 9.8699 9.8699 k = 0.1200-0.3124-0.5667 ( 4497 PWs) bands (ev): -8.5467 -8.5467 -8.3121 -8.3121 -7.1724 -7.1724 -6.4607 -6.4607 1.8512 1.8512 1.8834 1.8834 2.2927 2.2927 2.6144 2.6144 3.2056 3.2056 3.4041 3.4041 3.9535 3.9535 4.0309 4.0309 4.5816 4.5816 4.9573 4.9573 5.0666 5.0666 5.9786 5.9786 8.7696 8.7696 9.3425 9.3425 9.7853 9.7853 9.8832 9.8832 k = 0.1257-0.3273-0.5936 ( 4501 PWs) bands (ev): -8.5229 -8.5229 -8.2950 -8.2950 -7.1583 -7.1583 -6.4569 -6.4569 1.8475 1.8475 1.8803 1.8803 2.2915 2.2915 2.6310 2.6310 3.1590 3.1590 3.4514 3.4514 3.8775 3.8775 4.0535 4.0535 4.5748 4.5748 4.9159 4.9159 5.0342 5.0342 5.9409 5.9409 8.7761 8.7761 9.3822 9.3822 9.8292 9.8292 9.8979 9.8979 k = 0.1315-0.3422-0.6206 ( 4508 PWs) bands (ev): -8.4987 -8.4987 -8.2777 -8.2777 -7.1437 -7.1437 -6.4533 -6.4533 1.8453 1.8453 1.8778 1.8778 2.2909 2.2909 2.6476 2.6476 3.1087 3.1087 3.4975 3.4975 3.8014 3.8014 4.0791 4.0791 4.5706 4.5706 4.8754 4.8754 5.0024 5.0024 5.9027 5.9027 8.7840 8.7840 9.4206 9.4206 9.8725 9.8725 9.9141 9.9141 k = 0.1372-0.3570-0.6476 ( 4508 PWs) bands (ev): -8.4741 -8.4741 -8.2602 -8.2602 -7.1286 -7.1286 -6.4499 -6.4499 1.8445 1.8445 1.8760 1.8760 2.2914 2.2914 2.6636 2.6636 3.0566 3.0566 3.5374 3.5374 3.7330 3.7330 4.1044 4.1044 4.5677 4.5677 4.8370 4.8370 4.9713 4.9713 5.8642 5.8642 8.7934 8.7934 9.4575 9.4575 9.9135 9.9135 9.9333 9.9333 k = 0.1429-0.3719-0.6746 ( 4506 PWs) bands (ev): -8.4494 -8.4494 -8.2427 -8.2427 -7.1132 -7.1132 -6.4466 -6.4466 1.8450 1.8450 1.8749 1.8749 2.2929 2.2929 2.6781 2.6781 3.0040 3.0040 3.5539 3.5539 3.6895 3.6895 4.1289 4.1289 4.5640 4.5640 4.8019 4.8019 4.9413 4.9413 5.8256 5.8256 8.8043 8.8043 9.4926 9.4926 9.9436 9.9436 9.9632 9.9632 k = 0.1486-0.3868-0.7016 ( 4508 PWs) bands (ev): -8.4244 -8.4244 -8.2251 -8.2251 -7.0974 -7.0974 -6.4435 -6.4435 1.8466 1.8466 1.8743 1.8743 2.2958 2.2958 2.6904 2.6904 2.9523 2.9523 3.5222 3.5222 3.6957 3.6957 4.1526 4.1526 4.5576 4.5576 4.7720 4.7720 4.9125 4.9125 5.7870 5.7870 8.8164 8.8164 9.5256 9.5256 9.9650 9.9650 10.0007 10.0007 k = 0.1543-0.4017-0.7286 ( 4504 PWs) bands (ev): -8.3994 -8.3994 -8.2075 -8.2075 -7.0812 -7.0812 -6.4406 -6.4406 1.8489 1.8489 1.8745 1.8745 2.3002 2.3002 2.6997 2.6997 2.9029 2.9029 3.4652 3.4652 3.7282 3.7282 4.1752 4.1752 4.5464 4.5464 4.7493 4.7493 4.8855 4.8855 5.7487 5.7487 8.8297 8.8297 9.5561 9.5561 9.9860 9.9860 10.0364 10.0364 k = 0.1600-0.4165-0.7556 ( 4504 PWs) bands (ev): -8.3745 -8.3745 -8.1900 -8.1900 -7.0646 -7.0646 -6.4379 -6.4379 1.8514 1.8514 1.8753 1.8753 2.3061 2.3061 2.7049 2.7049 2.8571 2.8571 3.4043 3.4043 3.7652 3.7652 4.1968 4.1968 4.5294 4.5294 4.7344 4.7344 4.8608 4.8608 5.7109 5.7109 8.8438 8.8438 9.5837 9.5837 10.0077 10.0077 10.0676 10.0676 k = 0.1657-0.4314-0.7825 ( 4500 PWs) bands (ev): -8.3496 -8.3496 -8.1726 -8.1726 -7.0477 -7.0477 -6.4356 -6.4356 1.8534 1.8534 1.8771 1.8771 2.3136 2.3136 2.7048 2.7048 2.8164 2.8164 3.3456 3.3456 3.7998 3.7998 4.2173 4.2173 4.5075 4.5075 4.7259 4.7259 4.8396 4.8396 5.6741 5.6741 8.8582 8.8582 9.6081 9.6081 10.0303 10.0303 10.0919 10.0919 k = 0.1715-0.4463-0.8095 ( 4500 PWs) bands (ev): -8.3249 -8.3249 -8.1555 -8.1555 -7.0306 -7.0306 -6.4335 -6.4335 1.8540 1.8540 1.8800 1.8800 2.3228 2.3228 2.6984 2.6984 2.7824 2.7824 3.2911 3.2911 3.8291 3.8291 4.2368 4.2368 4.4828 4.4828 4.7206 4.7206 4.8239 4.8239 5.6384 5.6384 8.8721 8.8721 9.6285 9.6285 10.0537 10.0537 10.1064 10.1064 k = 0.1772-0.4612-0.8365 ( 4508 PWs) bands (ev): -8.3005 -8.3005 -8.1387 -8.1387 -7.0131 -7.0131 -6.4317 -6.4317 1.8528 1.8528 1.8841 1.8841 2.3338 2.3338 2.6854 2.6854 2.7556 2.7556 3.2419 3.2419 3.8513 3.8513 4.2550 4.2550 4.4577 4.4577 4.7143 4.7143 4.8162 4.8162 5.6045 5.6045 8.8846 8.8846 9.6445 9.6445 10.0781 10.0781 10.1071 10.1071 k = 0.1829-0.4760-0.8635 ( 4510 PWs) bands (ev): -8.2765 -8.2765 -8.1222 -8.1222 -6.9954 -6.9954 -6.4303 -6.4303 1.8492 1.8492 1.8892 1.8892 2.3466 2.3466 2.6682 2.6682 2.7345 2.7345 3.1983 3.1983 3.8647 3.8647 4.2720 4.2720 4.4339 4.4339 4.7042 4.7042 4.8183 4.8183 5.5727 5.5727 8.8942 8.8942 9.6553 9.6553 10.0900 10.0900 10.1040 10.1040 k = 0.1886-0.4909-0.8905 ( 4510 PWs) bands (ev): -8.2529 -8.2529 -8.1061 -8.1061 -6.9775 -6.9775 -6.4292 -6.4292 1.8431 1.8431 1.8949 1.8949 2.3613 2.3613 2.6495 2.6495 2.7170 2.7170 3.1603 3.1603 3.8686 3.8686 4.2873 4.2873 4.4123 4.4123 4.6905 4.6905 4.8292 4.8292 5.5436 5.5436 8.8990 8.8990 9.6603 9.6603 10.0556 10.0556 10.1303 10.1303 k = 0.1943-0.5058-0.9175 ( 4514 PWs) bands (ev): -8.2299 -8.2299 -8.0905 -8.0905 -6.9594 -6.9594 -6.4285 -6.4285 1.8344 1.8344 1.9012 1.9012 2.3779 2.3779 2.6302 2.6302 2.7034 2.7034 3.1273 3.1273 3.8629 3.8629 4.3004 4.3004 4.3934 4.3934 4.6750 4.6750 4.8465 4.8465 5.5178 5.5178 8.8968 8.8968 9.6589 9.6589 10.0082 10.0082 10.1579 10.1579 k = 0.2000-0.5207-0.9444 ( 4516 PWs) bands (ev): -8.2074 -8.2074 -8.0753 -8.0753 -6.9411 -6.9411 -6.4282 -6.4282 1.8232 1.8232 1.9078 1.9078 2.3964 2.3964 2.6087 2.6087 2.6962 2.6962 3.0985 3.0985 3.8482 3.8482 4.3098 4.3098 4.3779 4.3779 4.6589 4.6589 4.8681 4.8681 5.4959 5.4959 8.8848 8.8848 9.6507 9.6507 9.9564 9.9564 10.1866 10.1866 k = 0.2057-0.5356-0.9714 ( 4522 PWs) bands (ev): -8.1856 -8.1856 -8.0608 -8.0608 -6.9227 -6.9227 -6.4282 -6.4282 1.8099 1.8099 1.9146 1.9146 2.4167 2.4167 2.5843 2.5843 2.6973 2.6973 3.0727 3.0727 3.8257 3.8257 4.3122 4.3122 4.3677 4.3677 4.6432 4.6432 4.8921 4.8921 5.4786 5.4786 8.8606 8.8606 9.6353 9.6353 9.9093 9.9093 10.2166 10.2166 k = 0.2115-0.5504-0.9984 ( 4526 PWs) bands (ev): -8.1644 -8.1644 -8.0468 -8.0468 -6.9042 -6.9042 -6.4288 -6.4288 1.7949 1.7949 1.9215 1.9215 2.4383 2.4383 2.5582 2.5582 2.7067 2.7067 3.0490 3.0490 3.7969 3.7969 4.3040 4.3040 4.3652 4.3652 4.6283 4.6283 4.9169 4.9169 5.4667 5.4667 8.8224 8.8224 9.6128 9.6128 9.8732 9.8732 10.2475 10.2475 k = 0.2172-0.5653-1.0254 ( 4524 PWs) bands (ev): -8.1441 -8.1441 -8.0334 -8.0334 -6.8857 -6.8857 -6.4297 -6.4297 1.7789 1.7789 1.9285 1.9285 2.4595 2.4595 2.5334 2.5334 2.7236 2.7236 3.0265 3.0265 3.7630 3.7630 4.2868 4.2868 4.3678 4.3678 4.6145 4.6145 4.9407 4.9407 5.4608 5.4608 8.7701 8.7701 9.5833 9.5833 9.8517 9.8517 10.2792 10.2792 k = 0.2229-0.5802-1.0524 ( 4516 PWs) bands (ev): -8.1245 -8.1245 -8.0208 -8.0208 -6.8671 -6.8671 -6.4311 -6.4311 1.7624 1.7624 1.9355 1.9355 2.4712 2.4712 2.5198 2.5198 2.7468 2.7468 3.0048 3.0048 3.7255 3.7255 4.2639 4.2639 4.3713 4.3713 4.6020 4.6020 4.9619 4.9619 5.4614 5.4614 8.7054 8.7054 9.5472 9.5472 9.8453 9.8453 10.3113 10.3113 k = 0.2286-0.5951-1.0794 ( 4520 PWs) bands (ev): -8.1059 -8.1059 -8.0088 -8.0088 -6.8486 -6.8486 -6.4330 -6.4330 1.7461 1.7461 1.9425 1.9425 2.4592 2.4592 2.5324 2.5324 2.7755 2.7755 2.9836 2.9836 3.6852 3.6852 4.2370 4.2370 4.3735 4.3735 4.5911 4.5911 4.9793 4.9793 5.4689 5.4689 8.6311 8.6311 9.5053 9.5053 9.8526 9.8526 10.3436 10.3436 k = 0.2343-0.6099-1.1063 ( 4516 PWs) bands (ev): -8.0881 -8.0881 -7.9976 -7.9976 -6.8301 -6.8301 -6.4354 -6.4354 1.7308 1.7308 1.9493 1.9493 2.4378 2.4378 2.5568 2.5568 2.8086 2.8086 2.9632 2.9632 3.6429 3.6429 4.2070 4.2070 4.3733 4.3733 4.5819 4.5819 4.9921 4.9921 5.4829 5.4829 8.5505 8.5505 9.4585 9.4585 9.8711 9.8711 10.3755 10.3755 k = 0.2400-0.6248-1.1333 ( 4516 PWs) bands (ev): -8.0712 -8.0712 -7.9872 -7.9872 -6.8117 -6.8117 -6.4383 -6.4383 1.7168 1.7168 1.9559 1.9559 2.4164 2.4164 2.5831 2.5831 2.8455 2.8455 2.9444 2.9444 3.5993 3.5993 4.1744 4.1744 4.3701 4.3701 4.5745 4.5745 4.9999 4.9999 5.5027 5.5027 8.4666 8.4666 9.4077 9.4077 9.8981 9.8981 10.4065 10.4065 k = 0.2458-0.6397-1.1603 ( 4518 PWs) bands (ev): -8.0553 -8.0553 -7.9775 -7.9775 -6.7935 -6.7935 -6.4416 -6.4416 1.7046 1.7046 1.9622 1.9622 2.3971 2.3971 2.6082 2.6082 2.8848 2.8848 2.9287 2.9287 3.5550 3.5550 4.1399 4.1399 4.3633 4.3633 4.5690 4.5690 5.0029 5.0029 5.5272 5.5272 8.3822 8.3822 9.3542 9.3542 9.9314 9.9314 10.4358 10.4358 k = 0.2515-0.6546-1.1873 ( 4522 PWs) bands (ev): -8.0403 -8.0403 -7.9686 -7.9686 -6.7755 -6.7755 -6.4455 -6.4455 1.6947 1.6947 1.9680 1.9680 2.3806 2.3806 2.6293 2.6293 2.9119 2.9119 2.9322 2.9322 3.5104 3.5104 4.1040 4.1040 4.3528 4.3528 4.5654 4.5654 5.0016 5.0016 5.5551 5.5551 8.2992 8.2992 9.2990 9.2990 9.9686 9.9686 10.4627 10.4627 k = 0.2572-0.6694-1.2143 ( 4518 PWs) bands (ev): -8.0263 -8.0263 -7.9605 -7.9605 -6.7578 -6.7578 -6.4499 -6.4499 1.6873 1.6873 1.9734 1.9734 2.3673 2.3673 2.6436 2.6436 2.9102 2.9102 2.9734 2.9734 3.4660 3.4660 4.0674 4.0674 4.3384 4.3384 4.5637 4.5637 4.9965 4.9965 5.5849 5.5849 8.2193 8.2193 9.2433 9.2433 10.0081 10.0081 10.4863 10.4863 k = 0.2629-0.6843-1.2413 ( 4516 PWs) bands (ev): -8.0133 -8.0133 -7.9533 -7.9533 -6.7404 -6.7404 -6.4548 -6.4548 1.6827 1.6827 1.9781 1.9781 2.3573 2.3573 2.6485 2.6485 2.9158 2.9158 3.0172 3.0172 3.4224 3.4224 4.0308 4.0308 4.3203 4.3203 4.5635 4.5635 4.9882 4.9882 5.6155 5.6155 8.1438 8.1438 9.1880 9.1880 10.0483 10.0483 10.5056 10.5056 k = 0.2686-0.6992-1.2682 ( 4512 PWs) bands (ev): -8.0013 -8.0013 -7.9468 -7.9468 -6.7234 -6.7234 -6.4602 -6.4602 1.6810 1.6810 1.9820 1.9820 2.3507 2.3507 2.6437 2.6437 2.9314 2.9314 3.0601 3.0601 3.3807 3.3807 3.9950 3.9950 4.2985 4.2985 4.5650 4.5650 4.9770 4.9770 5.6459 5.6459 8.0737 8.0737 9.1339 9.1339 10.0878 10.0878 10.5198 10.5198 k = 0.2743-0.7141-1.2952 ( 4508 PWs) bands (ev): -7.9903 -7.9903 -7.9412 -7.9412 -6.7068 -6.7068 -6.4661 -6.4661 1.6823 1.6823 1.9849 1.9849 2.3474 2.3474 2.6309 2.6309 2.9552 2.9552 3.0994 3.0994 3.3425 3.3425 3.9610 3.9610 4.2733 4.2733 4.5679 4.5679 4.9632 4.9632 5.6754 5.6754 8.0094 8.0094 9.0819 9.0819 10.1255 10.1255 10.5282 10.5282 k = 0.2800-0.7289-1.3222 ( 4500 PWs) bands (ev): -7.9802 -7.9802 -7.9364 -7.9364 -6.6906 -6.6906 -6.4724 -6.4724 1.6867 1.6867 1.9867 1.9867 2.3472 2.3472 2.6129 2.6129 2.9847 2.9847 3.1301 3.1301 3.3119 3.3119 3.9300 3.9300 4.2451 4.2451 4.5722 4.5722 4.9471 4.9471 5.7031 5.7031 7.9515 7.9515 9.0327 9.0327 10.1607 10.1607 10.5309 10.5309 k = 0.2858-0.7438-1.3492 ( 4500 PWs) bands (ev): -7.9711 -7.9711 -7.9324 -7.9324 -6.6750 -6.6750 -6.4792 -6.4792 1.6941 1.6941 1.9871 1.9871 2.3496 2.3496 2.5925 2.5925 3.0172 3.0172 3.1434 3.1434 3.2966 3.2966 3.9034 3.9034 4.2143 4.2143 4.5779 4.5779 4.9289 4.9289 5.7288 5.7288 7.9002 7.9002 8.9868 8.9868 10.1927 10.1927 10.5282 10.5282 k = 0.2915-0.7587-1.3762 ( 4504 PWs) bands (ev): -7.9629 -7.9629 -7.9291 -7.9291 -6.6601 -6.6601 -6.4864 -6.4864 1.7046 1.7046 1.9858 1.9858 2.3542 2.3542 2.5720 2.5720 3.0503 3.0503 3.1341 3.1341 3.3008 3.3008 3.8829 3.8829 4.1814 4.1814 4.5849 4.5849 4.9088 4.9088 5.7520 5.7520 7.8557 7.8557 8.9447 8.9447 10.2213 10.2213 10.5210 10.5210 k = 0.2972-0.7736-1.4032 ( 4502 PWs) bands (ev): -7.9556 -7.9556 -7.9266 -7.9266 -6.6458 -6.6458 -6.4939 -6.4939 1.7180 1.7180 1.9826 1.9826 2.3599 2.3599 2.5535 2.5535 3.0775 3.0775 3.1147 3.1147 3.3153 3.3153 3.8705 3.8705 4.1472 4.1472 4.5933 4.5933 4.8869 4.8869 5.7725 5.7725 7.8179 7.8179 8.9068 8.9068 10.2466 10.2466 10.5102 10.5102 k = 0.3029-0.7885-1.4302 ( 4504 PWs) bands (ev): -7.9491 -7.9491 -7.9248 -7.9248 -6.6323 -6.6323 -6.5017 -6.5017 1.7340 1.7340 1.9770 1.9770 2.3656 2.3656 2.5392 2.5392 3.0656 3.0656 3.1264 3.1264 3.3291 3.3291 3.8678 3.8678 4.1127 4.1127 4.6029 4.6029 4.8636 4.8636 5.7902 5.7902 7.7866 7.7866 8.8734 8.8734 10.2687 10.2687 10.4968 10.4968 k = 0.3086-0.8033-1.4571 ( 4508 PWs) bands (ev): -7.9436 -7.9436 -7.9238 -7.9238 -6.6197 -6.6197 -6.5095 -6.5095 1.7523 1.7523 1.9690 1.9690 2.3696 2.3696 2.5314 2.5314 3.0331 3.0331 3.1542 3.1542 3.3368 3.3368 3.8759 3.8759 4.0789 4.0789 4.6137 4.6137 4.8393 4.8393 5.8050 5.8050 7.7618 7.7618 8.8448 8.8448 10.2882 10.2882 10.4817 10.4817 k = 0.3143-0.8182-1.4841 ( 4522 PWs) bands (ev): -7.9388 -7.9388 -7.9234 -7.9234 -6.6083 -6.6083 -6.5172 -6.5172 1.7720 1.7720 1.9587 1.9587 2.3708 2.3708 2.5315 2.5315 2.9990 2.9990 3.1801 3.1801 3.3369 3.3369 3.8942 3.8942 4.0471 4.0471 4.6254 4.6254 4.8144 4.8144 5.8169 5.8169 7.7431 7.7431 8.8210 8.8210 10.3055 10.3055 10.4656 10.4656 k = 0.3201-0.8331-1.5111 ( 4522 PWs) bands (ev): -7.9349 -7.9349 -7.9237 -7.9237 -6.5985 -6.5985 -6.5242 -6.5242 1.7917 1.7917 1.9470 1.9470 2.3693 2.3693 2.5394 2.5394 2.9663 2.9663 3.2012 3.2012 3.3301 3.3301 3.9204 3.9204 4.0195 4.0195 4.6373 4.6373 4.7901 4.7901 5.8258 5.8258 7.7304 7.7304 8.8023 8.8023 10.3210 10.3210 10.4489 10.4489 k = 0.3258-0.8480-1.5381 ( 4526 PWs) bands (ev): -7.9319 -7.9319 -7.9244 -7.9244 -6.5912 -6.5912 -6.5299 -6.5299 1.8084 1.8084 1.9366 1.9366 2.3662 2.3662 2.5534 2.5534 2.9363 2.9363 3.2156 3.2156 3.3185 3.3185 3.9478 3.9478 4.0017 4.0017 4.6479 4.6479 4.7681 4.7681 5.8318 5.8318 7.7233 7.7233 8.7887 8.7887 10.3353 10.3353 10.4320 10.4320 k = 0.3315-0.8628-1.5651 ( 4534 PWs) bands (ev): -7.9299 -7.9299 -7.9254 -7.9254 -6.5875 -6.5875 -6.5328 -6.5328 1.8161 1.8161 1.9333 1.9333 2.3630 2.3630 2.5708 2.5708 2.9107 2.9107 3.2216 3.2216 3.3048 3.3048 3.9550 3.9550 4.0140 4.0140 4.6538 4.6538 4.7524 4.7524 5.8350 5.8350 7.7216 7.7216 8.7802 8.7802 10.3485 10.3485 10.4154 10.4154 k = 0.3372-0.8777-1.5921 ( 4532 PWs) bands (ev): -7.9299 -7.9299 -7.9256 -7.9256 -6.5883 -6.5883 -6.5322 -6.5322 1.8090 1.8090 1.9427 1.9427 2.3605 2.3605 2.5887 2.5887 2.8916 2.8916 3.2177 3.2177 3.2916 3.2916 3.9463 3.9463 4.0503 4.0503 4.6503 4.6503 4.7484 4.7484 5.8355 5.8355 7.7250 7.7250 8.7768 8.7768 10.3603 10.3603 10.3999 10.3999 k = 0.6628-0.7850-1.5373 ( 4532 PWs) bands (ev): -7.9299 -7.9299 -7.9256 -7.9256 -6.5883 -6.5883 -6.5322 -6.5322 1.8090 1.8090 1.9427 1.9427 2.3605 2.3605 2.5887 2.5887 2.8916 2.8916 3.2177 3.2177 3.2916 3.2916 3.9463 3.9463 4.0503 4.0503 4.6503 4.6503 4.7484 4.7484 5.8355 5.8355 7.7250 7.7250 8.7768 8.7768 10.3603 10.3603 10.3999 10.3999 k = 0.6572-0.7547-1.5373 ( 4532 PWs) bands (ev): -7.9318 -7.9318 -7.9250 -7.9250 -6.5930 -6.5930 -6.5285 -6.5285 1.7891 1.7891 1.9628 1.9628 2.3591 2.3591 2.6035 2.6035 2.8817 2.8817 3.2052 3.2052 3.2797 3.2797 3.9395 3.9395 4.0906 4.0906 4.6374 4.6374 4.7568 4.7568 5.8334 5.8334 7.7332 7.7332 8.7785 8.7785 10.3675 10.3675 10.3893 10.3893 k = 0.6516-0.7244-1.5373 ( 4526 PWs) bands (ev): -7.9346 -7.9346 -7.9245 -7.9245 -6.6003 -6.6003 -6.5231 -6.5231 1.7613 1.7613 1.9888 1.9888 2.3589 2.3589 2.6128 2.6128 2.8830 2.8830 3.1868 3.1868 3.2676 3.2676 3.9372 3.9372 4.1304 4.1304 4.6205 4.6205 4.7731 4.7731 5.8288 5.8288 7.7460 7.7460 8.7850 8.7850 10.3607 10.3607 10.3929 10.3929 k = 0.6460-0.6942-1.5373 ( 4522 PWs) bands (ev): -7.9380 -7.9380 -7.9244 -7.9244 -6.6091 -6.6091 -6.5169 -6.5169 1.7286 1.7286 2.0172 2.0172 2.3595 2.3595 2.6154 2.6154 2.8962 2.8962 3.1652 3.1652 3.2548 3.2548 3.9394 3.9394 4.1672 4.1672 4.6042 4.6042 4.7940 4.7940 5.8219 5.8219 7.7631 7.7631 8.7963 8.7963 10.3475 10.3475 10.4034 10.4034 k = 0.6403-0.6639-1.5373 ( 4528 PWs) bands (ev): -7.9418 -7.9418 -7.9247 -7.9247 -6.6187 -6.6187 -6.5105 -6.5105 1.6931 1.6931 2.0458 2.0458 2.3606 2.3606 2.6125 2.6125 2.9201 2.9201 3.1425 3.1425 3.2415 3.2415 3.9451 3.9451 4.1987 4.1987 4.5920 4.5920 4.8178 4.8178 5.8127 5.8127 7.7845 7.7845 8.8123 8.8123 10.3339 10.3339 10.4148 10.4148 k = 0.6347-0.6336-1.5373 ( 4526 PWs) bands (ev): -7.9459 -7.9459 -7.9254 -7.9254 -6.6288 -6.6288 -6.5043 -6.5043 1.6556 1.6556 2.0733 2.0733 2.3619 2.3619 2.6064 2.6064 2.9516 2.9516 3.1199 3.1199 3.2290 3.2290 3.9535 3.9535 4.2226 4.2226 4.5864 4.5864 4.8435 4.8435 5.8013 5.8013 7.8100 7.8100 8.8327 8.8327 10.3208 10.3208 10.4259 10.4259 k = 0.6291-0.6034-1.5373 ( 4530 PWs) bands (ev): -7.9503 -7.9503 -7.9265 -7.9265 -6.6392 -6.6392 -6.4984 -6.4984 1.6170 1.6170 2.0983 2.0983 2.3629 2.3629 2.5999 2.5999 2.9868 2.9868 3.0990 3.0990 3.2195 3.2195 3.9635 3.9635 4.2373 4.2373 4.5892 4.5892 4.8706 4.8706 5.7879 5.7879 7.8395 7.8395 8.8576 8.8576 10.3086 10.3086 10.4359 10.4359 k = 0.6235-0.5731-1.5373 ( 4530 PWs) bands (ev): -7.9550 -7.9550 -7.9279 -7.9279 -6.6497 -6.6497 -6.4929 -6.4929 1.5777 1.5777 2.1197 2.1197 2.3630 2.3630 2.5948 2.5948 3.0193 3.0193 3.0828 3.0828 3.2158 3.2158 3.9742 3.9742 4.2429 4.2429 4.6007 4.6007 4.8989 4.8989 5.7725 5.7725 7.8729 7.8729 8.8865 8.8865 10.2976 10.2976 10.4440 10.4440 k = 0.6179-0.5428-1.5373 ( 4522 PWs) bands (ev): -7.9599 -7.9599 -7.9296 -7.9296 -6.6602 -6.6602 -6.4878 -6.4878 1.5382 1.5382 2.1368 2.1368 2.3617 2.3617 2.5923 2.5923 3.0342 3.0342 3.0826 3.0826 3.2220 3.2220 3.9849 3.9849 4.2408 4.2408 4.6196 4.6196 4.9278 4.9278 5.7553 5.7553 7.9102 7.9102 8.9195 8.9195 10.2879 10.2879 10.4487 10.4487 k = 0.6123-0.5126-1.5373 ( 4516 PWs) bands (ev): -7.9650 -7.9650 -7.9316 -7.9316 -6.6707 -6.6707 -6.4831 -6.4831 1.4988 1.4988 2.1490 2.1490 2.3589 2.3589 2.5927 2.5927 3.0271 3.0271 3.0986 3.0986 3.2425 3.2425 3.9950 3.9950 4.2336 4.2336 4.6435 4.6435 4.9573 4.9573 5.7363 5.7363 7.9511 7.9511 8.9561 8.9561 10.2799 10.2799 10.4478 10.4478 k = 0.6067-0.4823-1.5373 ( 4510 PWs) bands (ev): -7.9701 -7.9701 -7.9338 -7.9338 -6.6811 -6.6811 -6.4789 -6.4789 1.4599 1.4599 2.1564 2.1564 2.3542 2.3542 2.5955 2.5955 3.0159 3.0159 3.1133 3.1133 3.2773 3.2773 4.0040 4.0040 4.2239 4.2239 4.6704 4.6704 4.9868 4.9868 5.7157 5.7157 7.9956 7.9956 8.9961 8.9961 10.2736 10.2736 10.4389 10.4389 k = 0.6010-0.4520-1.5373 ( 4512 PWs) bands (ev): -7.9754 -7.9754 -7.9361 -7.9361 -6.6912 -6.6912 -6.4751 -6.4751 1.4217 1.4217 2.1592 2.1592 2.3479 2.3479 2.5996 2.5996 3.0063 3.0063 3.1255 3.1255 3.3217 3.3217 4.0115 4.0115 4.2140 4.2140 4.6983 4.6983 5.0163 5.0163 5.6935 5.6935 8.0436 8.0436 9.0392 9.0392 10.2692 10.2692 10.4196 10.4196 k = 0.5954-0.4218-1.5373 ( 4514 PWs) bands (ev): -7.9806 -7.9806 -7.9386 -7.9386 -6.7012 -6.7012 -6.4717 -6.4717 1.3844 1.3844 2.1583 2.1583 2.3400 2.3400 2.6039 2.6039 2.9996 2.9996 3.1384 3.1384 3.3711 3.3711 4.0175 4.0175 4.2055 4.2055 4.7260 4.7260 5.0453 5.0453 5.6698 5.6698 8.0949 8.0949 9.0849 9.0849 10.2668 10.2668 10.3898 10.3898 k = 0.5898-0.3915-1.5373 ( 4508 PWs) bands (ev): -7.9858 -7.9858 -7.9412 -7.9412 -6.7108 -6.7108 -6.4686 -6.4686 1.3482 1.3482 2.1543 2.1543 2.3309 2.3309 2.6072 2.6072 2.9959 2.9959 3.1537 3.1537 3.4225 3.4225 4.0220 4.0220 4.1998 4.1998 4.7527 4.7527 5.0736 5.0736 5.6448 5.6448 8.1494 8.1494 9.1330 9.1330 10.2665 10.2665 10.3513 10.3513 k = 0.5842-0.3612-1.5373 ( 4510 PWs) bands (ev): -7.9910 -7.9910 -7.9438 -7.9438 -6.7200 -6.7200 -6.4659 -6.4659 1.3134 1.3134 2.1480 2.1480 2.3208 2.3208 2.6089 2.6089 2.9950 2.9950 3.1720 3.1720 3.4738 3.4738 4.0255 4.0255 4.1977 4.1977 4.7776 4.7776 5.1010 5.1010 5.6186 5.6186 8.2069 8.2069 9.1830 9.1830 10.2673 10.2673 10.3071 10.3071 k = 0.5786-0.3310-1.5373 ( 4510 PWs) bands (ev): -7.9960 -7.9960 -7.9465 -7.9465 -6.7289 -6.7289 -6.4636 -6.4636 1.2802 1.2802 2.1402 2.1402 2.3099 2.3099 2.6089 2.6089 2.9966 2.9966 3.1930 3.1930 3.5234 3.5234 4.0289 4.0289 4.1996 4.1996 4.8006 4.8006 5.1272 5.1272 5.5913 5.5913 8.2672 8.2672 9.2344 9.2344 10.2498 10.2498 10.2790 10.2790 k = 0.5730-0.3007-1.5373 ( 4516 PWs) bands (ev): -8.0009 -8.0009 -7.9491 -7.9491 -6.7373 -6.7373 -6.4616 -6.4616 1.2486 1.2486 2.1314 2.1314 2.2985 2.2985 2.6073 2.6073 3.0002 3.0002 3.2161 3.2161 3.5699 3.5699 4.0335 4.0335 4.2054 4.2054 4.8212 4.8212 5.1520 5.1520 5.5631 5.5631 8.3302 8.3302 9.2867 9.2867 10.1985 10.1985 10.2833 10.2833 k = 0.5674-0.2705-1.5373 ( 4516 PWs) bands (ev): -8.0056 -8.0056 -7.9517 -7.9517 -6.7453 -6.7453 -6.4598 -6.4598 1.2188 1.2188 2.1221 2.1221 2.2869 2.2869 2.6044 2.6044 3.0055 3.0055 3.2401 3.2401 3.6118 3.6118 4.0408 4.0408 4.2149 4.2149 4.8393 4.8393 5.1751 5.1751 5.5341 5.5341 8.3956 8.3956 9.3394 9.3394 10.1419 10.1419 10.2923 10.2923 k = 0.5618-0.2402-1.5373 ( 4512 PWs) bands (ev): -8.0101 -8.0101 -7.9542 -7.9542 -6.7528 -6.7528 -6.4583 -6.4583 1.1910 1.1910 2.1127 2.1127 2.2752 2.2752 2.6006 2.6006 3.0120 3.0120 3.2641 3.2641 3.6480 3.6480 4.0522 4.0522 4.2277 4.2277 4.8549 4.8549 5.1964 5.1964 5.5046 5.5046 8.4633 8.4633 9.3918 9.3918 10.0826 10.0826 10.3037 10.3037 k = 0.5561-0.2099-1.5373 ( 4518 PWs) bands (ev): -8.0143 -8.0143 -7.9565 -7.9565 -6.7597 -6.7597 -6.4570 -6.4570 1.1652 1.1652 2.1036 2.1036 2.2638 2.2638 2.5962 2.5962 3.0194 3.0194 3.2870 3.2870 3.6776 3.6776 4.0687 4.0687 4.2434 4.2434 4.8679 4.8679 5.2157 5.2157 5.4748 5.4748 8.5331 8.5331 9.4432 9.4432 10.0209 10.0209 10.3171 10.3171 k = 0.5505-0.1797-1.5373 ( 4516 PWs) bands (ev): -8.0183 -8.0183 -7.9588 -7.9588 -6.7661 -6.7661 -6.4560 -6.4560 1.1416 1.1416 2.0948 2.0948 2.2528 2.2528 2.5915 2.5915 3.0274 3.0274 3.3081 3.3081 3.7004 3.7004 4.0903 4.0903 4.2615 4.2615 4.8783 4.8783 5.2329 5.2329 5.4452 5.4452 8.6046 8.6046 9.4931 9.4931 9.9570 9.9570 10.3319 10.3319 k = 0.5449-0.1494-1.5373 ( 4514 PWs) bands (ev): -8.0219 -8.0219 -7.9609 -7.9609 -6.7718 -6.7718 -6.4551 -6.4551 1.1202 1.1202 2.0867 2.0867 2.2425 2.2425 2.5869 2.5869 3.0356 3.0356 3.3270 3.3270 3.7167 3.7167 4.1166 4.1166 4.2812 4.2812 4.8862 4.8862 5.2480 5.2480 5.4163 5.4163 8.6778 8.6778 9.5406 9.5406 9.8911 9.8911 10.3478 10.3478 k = 0.5393-0.1191-1.5373 ( 4520 PWs) bands (ev): -8.0251 -8.0251 -7.9627 -7.9627 -6.7770 -6.7770 -6.4543 -6.4543 1.1012 1.1012 2.0792 2.0792 2.2330 2.2330 2.5824 2.5824 3.0437 3.0437 3.3433 3.3433 3.7277 3.7277 4.1462 4.1462 4.3016 4.3016 4.8918 4.8918 5.2607 5.2607 5.3886 5.3886 8.7524 8.7524 9.5848 9.5848 9.8235 9.8235 10.3640 10.3640 k = 0.5337-0.0889-1.5373 ( 4522 PWs) bands (ev): -8.0280 -8.0280 -7.9644 -7.9644 -6.7815 -6.7815 -6.4537 -6.4537 1.0846 1.0846 2.0726 2.0726 2.2244 2.2244 2.5783 2.5783 3.0515 3.0515 3.3569 3.3569 3.7346 3.7346 4.1776 4.1776 4.3217 4.3217 4.8951 4.8951 5.2710 5.2710 5.3629 5.3629 8.8282 8.8282 9.6243 9.6243 9.7547 9.7547 10.3800 10.3800 k = 0.5281-0.0586-1.5373 ( 4516 PWs) bands (ev): -8.0304 -8.0304 -7.9659 -7.9659 -6.7853 -6.7853 -6.4533 -6.4533 1.0704 1.0704 2.0669 2.0669 2.2170 2.2170 2.5747 2.5747 3.0586 3.0586 3.3679 3.3679 3.7385 3.7385 4.2088 4.2088 4.3406 4.3406 4.8964 4.8964 5.2787 5.2787 5.3403 5.3403 8.9050 8.9050 9.6507 9.6507 9.6926 9.6926 10.3950 10.3950 k = 0.5225-0.0283-1.5373 ( 4510 PWs) bands (ev): -8.0325 -8.0325 -7.9671 -7.9671 -6.7885 -6.7885 -6.4529 -6.4529 1.0588 1.0588 2.0622 2.0622 2.2108 2.2108 2.5716 2.5716 3.0649 3.0649 3.3766 3.3766 3.7405 3.7405 4.2383 4.2383 4.3571 4.3571 4.8961 4.8961 5.2827 5.2827 5.3226 5.3226 8.9825 8.9825 9.6021 9.6021 9.6987 9.6987 10.4083 10.4083 k = 0.5168 0.0019-1.5373 ( 4506 PWs) bands (ev): -8.0341 -8.0341 -7.9680 -7.9680 -6.7910 -6.7910 -6.4526 -6.4526 1.0497 1.0497 2.0585 2.0585 2.2059 2.2059 2.5692 2.5692 3.0700 3.0700 3.3831 3.3831 3.7412 3.7412 4.2641 4.2641 4.3706 4.3706 4.8949 4.8949 5.2812 5.2812 5.3124 5.3124 9.0604 9.0604 9.5292 9.5292 9.7216 9.7216 10.4192 10.4192 k = 0.5112 0.0322-1.5373 ( 4504 PWs) bands (ev): -8.0352 -8.0352 -7.9687 -7.9687 -6.7928 -6.7928 -6.4525 -6.4525 1.0431 1.0431 2.0558 2.0558 2.2024 2.2024 2.5674 2.5674 3.0738 3.0738 3.3875 3.3875 3.7414 3.7414 4.2844 4.2844 4.3803 4.3803 4.8932 4.8932 5.2753 5.2753 5.3094 5.3094 9.1384 9.1384 9.4540 9.4540 9.7393 9.7393 10.4274 10.4274 k = 0.5056 0.0625-1.5373 ( 4508 PWs) bands (ev): -8.0359 -8.0359 -7.9691 -7.9691 -6.7938 -6.7938 -6.4524 -6.4524 1.0392 1.0392 2.0542 2.0542 2.2002 2.2002 2.5663 2.5663 3.0761 3.0761 3.3902 3.3902 3.7413 3.7413 4.2975 4.2975 4.3861 4.3861 4.8919 4.8919 5.2699 5.2699 5.3092 5.3092 9.2153 9.2153 9.3785 9.3785 9.7503 9.7503 10.4323 10.4323 k = 0.5000 0.0927-1.5373 ( 4512 PWs) bands (ev): -8.0361 -8.0361 -7.9693 -7.9693 -6.7942 -6.7942 -6.4523 -6.4523 1.0379 1.0379 2.0537 2.0537 2.1995 2.1995 2.5659 2.5659 3.0769 3.0769 3.3910 3.3910 3.7413 3.7413 4.3020 4.3020 4.3880 4.3880 4.8913 4.8913 5.2679 5.2679 5.3093 5.3093 9.2739 9.2739 9.3205 9.3205 9.7540 9.7540 10.4340 10.4340 k = 0.5000 0.0927-1.5373 ( 4512 PWs) bands (ev): -8.0361 -8.0361 -7.9693 -7.9693 -6.7942 -6.7942 -6.4523 -6.4523 1.0379 1.0379 2.0537 2.0537 2.1995 2.1995 2.5659 2.5659 3.0769 3.0769 3.3910 3.3910 3.7413 3.7413 4.3020 4.3020 4.3880 4.3880 4.8913 4.8913 5.2679 5.2679 5.3093 5.3093 9.2739 9.2739 9.3205 9.3205 9.7540 9.7540 10.4340 10.4340 k = 0.5271 0.0978-1.5282 ( 4506 PWs) bands (ev): -8.0362 -8.0362 -7.9693 -7.9693 -6.7942 -6.7942 -6.4523 -6.4523 1.0381 1.0381 2.0499 2.0499 2.2039 2.2039 2.5666 2.5666 3.0769 3.0769 3.3903 3.3903 3.7385 3.7385 4.3013 4.3013 4.3884 4.3884 4.8926 4.8926 5.2682 5.2682 5.3107 5.3107 9.2744 9.2744 9.3207 9.3207 9.7547 9.7547 10.4331 10.4331 k = 0.5543 0.1028-1.5190 ( 4504 PWs) bands (ev): -8.0362 -8.0362 -7.9694 -7.9694 -6.7943 -6.7943 -6.4523 -6.4523 1.0387 1.0387 2.0398 2.0398 2.2157 2.2157 2.5687 2.5687 3.0769 3.0769 3.3884 3.3884 3.7301 3.7301 4.2991 4.2991 4.3898 4.3898 4.8965 4.8965 5.2690 5.2690 5.3149 5.3149 9.2762 9.2762 9.3215 9.3215 9.7570 9.7570 10.4303 10.4303 k = 0.5814 0.1078-1.5099 ( 4505 PWs) bands (ev): -8.0363 -8.0363 -7.9696 -7.9696 -6.7945 -6.7945 -6.4522 -6.4522 1.0396 1.0396 2.0257 2.0257 2.2328 2.2328 2.5721 2.5721 3.0769 3.0769 3.3852 3.3852 3.7165 3.7165 4.2956 4.2956 4.3921 4.3921 4.9027 4.9027 5.2699 5.2699 5.3221 5.3221 9.2790 9.2790 9.3226 9.3226 9.7607 9.7607 10.4258 10.4258 k = 0.6085 0.1129-1.5008 ( 4511 PWs) bands (ev): -8.0364 -8.0364 -7.9699 -7.9699 -6.7947 -6.7947 -6.4522 -6.4522 1.0409 1.0409 2.0095 2.0095 2.2531 2.2531 2.5768 2.5768 3.0770 3.0770 3.3808 3.3808 3.6980 3.6980 4.2907 4.2907 4.3953 4.3953 4.9110 4.9110 5.2704 5.2704 5.3324 5.3324 9.2830 9.2830 9.3242 9.3242 9.7657 9.7657 10.4197 10.4197 k = 0.6357 0.1179-1.4916 ( 4517 PWs) bands (ev): -8.0365 -8.0365 -7.9702 -7.9702 -6.7950 -6.7950 -6.4521 -6.4521 1.0424 1.0424 1.9926 1.9926 2.2752 2.2752 2.5828 2.5828 3.0770 3.0770 3.3754 3.3754 3.6751 3.6751 4.2848 4.2848 4.3994 4.3994 4.9211 4.9211 5.2704 5.2704 5.3454 5.3454 9.2880 9.2880 9.3262 9.3262 9.7719 9.7719 10.4123 10.4123 k = 0.6628 0.1229-1.4825 ( 4519 PWs) bands (ev): -8.0367 -8.0367 -7.9706 -7.9706 -6.7953 -6.7953 -6.4520 -6.4520 1.0442 1.0442 1.9757 1.9757 2.2984 2.2984 2.5901 2.5901 3.0770 3.0770 3.3691 3.3691 3.6485 3.6485 4.2781 4.2781 4.4042 4.4042 4.9328 4.9328 5.2700 5.2700 5.3604 5.3604 9.2939 9.2939 9.3285 9.3285 9.7791 9.7791 10.4038 10.4038 k = 0.6628 0.1229-1.4825 ( 4519 PWs) bands (ev): -8.0367 -8.0367 -7.9706 -7.9706 -6.7953 -6.7953 -6.4520 -6.4520 1.0442 1.0442 1.9757 1.9757 2.2984 2.2984 2.5901 2.5901 3.0770 3.0770 3.3691 3.3691 3.6485 3.6485 4.2781 4.2781 4.4042 4.4042 4.9328 4.9328 5.2700 5.2700 5.3604 5.3604 9.2939 9.2939 9.3285 9.3285 9.7791 9.7791 10.4038 10.4038 k = 0.6595 0.1223-1.4511 ( 4510 PWs) bands (ev): -8.0400 -8.0400 -7.9716 -7.9716 -6.7984 -6.7984 -6.4512 -6.4512 1.0536 1.0536 1.9815 1.9815 2.2897 2.2897 2.5811 2.5811 3.0739 3.0739 3.3574 3.3574 3.6806 3.6806 4.2845 4.2845 4.4004 4.4004 4.9106 4.9106 5.2622 5.2622 5.3715 5.3715 9.3112 9.3112 9.3290 9.3290 9.7891 9.7891 10.4001 10.4001 k = 0.6562 0.1217-1.4198 ( 4516 PWs) bands (ev): -8.0447 -8.0447 -7.9739 -7.9739 -6.8031 -6.8031 -6.4501 -6.4501 1.0666 1.0666 1.9904 1.9904 2.2787 2.2787 2.5727 2.5727 3.0692 3.0692 3.3395 3.3395 3.7199 3.7199 4.2903 4.2903 4.3979 4.3979 4.8855 4.8855 5.2500 5.2500 5.3844 5.3844 9.3213 9.3213 9.3430 9.3430 9.7995 9.7995 10.3950 10.3950 k = 0.6528 0.1211-1.3884 ( 4516 PWs) bands (ev): -8.0507 -8.0507 -7.9775 -7.9775 -6.8095 -6.8095 -6.4486 -6.4486 1.0833 1.0833 2.0022 2.0022 2.2662 2.2662 2.5648 2.5648 3.0629 3.0629 3.3182 3.3182 3.7634 3.7634 4.2947 4.2947 4.3973 4.3973 4.8579 4.8579 5.2334 5.2334 5.3988 5.3988 9.3190 9.3190 9.3751 9.3751 9.8106 9.8106 10.3886 10.3886 k = 0.6495 0.1205-1.3570 ( 4518 PWs) bands (ev): -8.0580 -8.0580 -7.9824 -7.9824 -6.8173 -6.8173 -6.4468 -6.4468 1.1033 1.1033 2.0163 2.0163 2.2531 2.2531 2.5573 2.5573 3.0551 3.0551 3.2955 3.2955 3.8093 3.8093 4.2969 4.2969 4.3996 4.3996 4.8280 4.8280 5.2131 5.2131 5.4144 5.4144 9.3142 9.3142 9.4138 9.4138 9.8226 9.8226 10.3811 10.3811 k = 0.6462 0.1199-1.3256 ( 4514 PWs) bands (ev): -8.0665 -8.0665 -7.9886 -7.9886 -6.8265 -6.8265 -6.4449 -6.4449 1.1265 1.1265 2.0315 2.0315 2.2411 2.2411 2.5499 2.5499 3.0457 3.0457 3.2724 3.2724 3.8565 3.8565 4.2960 4.2960 4.4053 4.4053 4.7962 4.7962 5.1895 5.1895 5.4310 5.4310 9.3078 9.3078 9.4567 9.4567 9.8358 9.8358 10.3727 10.3727 k = 0.6429 0.1192-1.2943 ( 4514 PWs) bands (ev): -8.0762 -8.0762 -7.9962 -7.9962 -6.8369 -6.8369 -6.4429 -6.4429 1.1526 1.1526 2.0462 2.0462 2.2324 2.2324 2.5428 2.5428 3.0347 3.0347 3.2498 3.2498 3.9042 3.9042 4.2919 4.2919 4.4145 4.4145 4.7626 4.7626 5.1633 5.1633 5.4485 5.4485 9.2999 9.2999 9.5012 9.5012 9.8508 9.8508 10.3635 10.3635 k = 0.6395 0.1186-1.2629 ( 4516 PWs) bands (ev): -8.0870 -8.0870 -8.0051 -8.0051 -6.8483 -6.8483 -6.4409 -6.4409 1.1812 1.1812 2.0578 2.0578 2.2299 2.2299 2.5357 2.5357 3.0222 3.0222 3.2281 3.2281 3.9519 3.9519 4.2844 4.2844 4.4268 4.4268 4.7276 4.7276 5.1354 5.1354 5.4667 5.4667 9.2907 9.2907 9.5444 9.5444 9.8684 9.8684 10.3537 10.3537 k = 0.6362 0.1180-1.2315 ( 4511 PWs) bands (ev): -8.0989 -8.0989 -8.0153 -8.0153 -6.8606 -6.8606 -6.4390 -6.4390 1.2119 1.2119 2.0637 2.0637 2.2365 2.2365 2.5291 2.5291 3.0081 3.0081 3.2078 3.2078 3.9991 3.9991 4.2739 4.2739 4.4418 4.4418 4.6913 4.6913 5.1064 5.1064 5.4855 5.4855 9.2800 9.2800 9.5829 9.5829 9.8892 9.8892 10.3435 10.3435 k = 0.6329 0.1174-1.2002 ( 4509 PWs) bands (ev): -8.1118 -8.1118 -8.0269 -8.0269 -6.8737 -6.8737 -6.4372 -6.4372 1.2441 1.2441 2.0632 2.0632 2.2529 2.2529 2.5232 2.5232 2.9926 2.9926 3.1894 3.1894 4.0454 4.0454 4.2604 4.2604 4.4588 4.4588 4.6541 4.6541 5.0775 5.0775 5.5046 5.5046 9.2681 9.2681 9.6136 9.6136 9.9130 9.9130 10.3329 10.3329 k = 0.6296 0.1168-1.1688 ( 4501 PWs) bands (ev): -8.1256 -8.1256 -8.0397 -8.0397 -6.8874 -6.8874 -6.4357 -6.4357 1.2773 1.2773 2.0580 2.0580 2.2773 2.2773 2.5190 2.5190 2.9755 2.9755 3.1733 3.1733 4.0903 4.0903 4.2438 4.2438 4.4774 4.4774 4.6163 4.6163 5.0495 5.0495 5.5241 5.5241 9.2551 9.2551 9.6345 9.6345 9.9379 9.9379 10.3220 10.3220 k = 0.6263 0.1162-1.1374 ( 4503 PWs) bands (ev): -8.1404 -8.1404 -8.0537 -8.0537 -6.9017 -6.9017 -6.4345 -6.4345 1.3106 1.3106 2.0509 2.0509 2.3062 2.3062 2.5178 2.5178 2.9570 2.9570 3.1598 3.1598 4.1331 4.1331 4.2241 4.2241 4.4965 4.4965 4.5793 4.5793 5.0236 5.0236 5.5439 5.5439 9.2411 9.2411 9.6456 9.6456 9.9604 9.9604 10.3107 10.3107 k = 0.6229 0.1155-1.1060 ( 4500 PWs) bands (ev): -8.1559 -8.1559 -8.0689 -8.0689 -6.9163 -6.9163 -6.4336 -6.4336 1.3432 1.3432 2.0441 2.0441 2.3356 2.3356 2.5221 2.5221 2.9372 2.9372 3.1495 3.1495 4.1717 4.1717 4.2021 4.2021 4.5106 4.5106 4.5491 4.5491 5.0006 5.0006 5.5639 5.5639 9.2262 9.2262 9.6479 9.6479 9.9773 9.9773 10.2990 10.2990 k = 0.6196 0.1149-1.0747 ( 4502 PWs) bands (ev): -8.1723 -8.1723 -8.0852 -8.0852 -6.9311 -6.9311 -6.4330 -6.4330 1.3743 1.3743 2.0391 2.0391 2.3610 2.3610 2.5351 2.5351 2.9161 2.9161 3.1429 3.1429 4.1705 4.1705 4.2116 4.2116 4.4941 4.4941 4.5524 4.5524 4.9814 4.9814 5.5841 5.5841 9.2105 9.2105 9.6428 9.6428 9.9867 9.9867 10.2868 10.2868 k = 0.6163 0.1143-1.0433 ( 4505 PWs) bands (ev): -8.1893 -8.1893 -8.1026 -8.1026 -6.9462 -6.9462 -6.4328 -6.4328 1.4029 1.4029 2.0372 2.0372 2.3790 2.3790 2.5597 2.5597 2.8938 2.8938 3.1405 3.1405 4.1400 4.1400 4.2393 4.2393 4.4656 4.4656 4.5735 4.5735 4.9667 4.9667 5.6044 5.6044 9.1942 9.1942 9.6315 9.6315 9.9888 9.9888 10.2742 10.2742 k = 0.6130 0.1137-1.0119 ( 4507 PWs) bands (ev): -8.2070 -8.2070 -8.1210 -8.1210 -6.9614 -6.9614 -6.4330 -6.4330 1.4282 1.4282 2.0391 2.0391 2.3891 2.3891 2.5957 2.5957 2.8706 2.8706 3.1429 3.1429 4.1048 4.1048 4.2550 4.2550 4.4453 4.4453 4.5974 4.5974 4.9569 4.9569 5.6249 5.6249 9.1774 9.1774 9.6150 9.6150 9.9848 9.9848 10.2609 10.2609 k = 0.6096 0.1131-0.9805 ( 4503 PWs) bands (ev): -8.2253 -8.2253 -8.1403 -8.1403 -6.9766 -6.9766 -6.4336 -6.4336 1.4498 1.4498 2.0451 2.0451 2.3938 2.3938 2.6399 2.6399 2.8469 2.8469 3.1509 3.1509 4.0654 4.0654 4.2519 4.2519 4.4414 4.4414 4.6222 4.6222 4.9522 4.9522 5.6456 5.6456 9.1603 9.1603 9.5942 9.5942 9.9761 9.9761 10.2471 10.2471 k = 0.6063 0.1125-0.9492 ( 4500 PWs) bands (ev): -8.2440 -8.2440 -8.1605 -8.1605 -6.9918 -6.9918 -6.4346 -6.4346 1.4673 1.4673 2.0550 2.0550 2.3956 2.3956 2.6886 2.6886 2.8236 2.8236 3.1650 3.1650 4.0224 4.0224 4.2306 4.2306 4.4539 4.4539 4.6471 4.6471 4.9527 4.9527 5.6665 5.6665 9.1428 9.1428 9.5697 9.5697 9.9639 9.9639 10.2326 10.2326 k = 0.6030 0.1118-0.9178 ( 4501 PWs) bands (ev): -8.2632 -8.2632 -8.1814 -8.1814 -7.0069 -7.0069 -6.4360 -6.4360 1.4808 1.4808 2.0683 2.0683 2.3962 2.3962 2.7342 2.7342 2.8064 2.8064 3.1859 3.1859 3.9760 3.9760 4.1983 4.1983 4.4761 4.4761 4.6719 4.6719 4.9580 4.9580 5.6878 5.6878 9.1252 9.1252 9.5422 9.5422 9.9490 9.9490 10.2175 10.2175 k = 0.5997 0.1112-0.8864 ( 4503 PWs) bands (ev): -8.2827 -8.2827 -8.2029 -8.2029 -7.0218 -7.0218 -6.4378 -6.4378 1.4908 1.4908 2.0842 2.0842 2.3964 2.3964 2.7469 2.7469 2.8238 2.8238 3.2138 3.2138 3.9269 3.9269 4.1608 4.1608 4.5027 4.5027 4.6963 4.6963 4.9678 4.9678 5.7096 5.7096 9.1075 9.1075 9.5120 9.5120 9.9320 9.9320 10.2016 10.2016 k = 0.5964 0.1106-0.8550 ( 4498 PWs) bands (ev): -8.3025 -8.3025 -8.2251 -8.2251 -7.0366 -7.0366 -6.4399 -6.4399 1.4980 1.4980 2.1017 2.1017 2.3967 2.3967 2.7272 2.7272 2.8746 2.8746 3.2489 3.2489 3.8756 3.8756 4.1218 4.1218 4.5309 4.5309 4.7201 4.7201 4.9815 4.9815 5.7317 5.7317 9.0896 9.0896 9.4797 9.4797 9.9134 9.9134 10.1850 10.1850 k = 0.5930 0.1100-0.8237 ( 4498 PWs) bands (ev): -8.3225 -8.3225 -8.2477 -8.2477 -7.0511 -7.0511 -6.4424 -6.4424 1.5032 1.5032 2.1201 2.1201 2.3971 2.3971 2.7011 2.7011 2.9322 2.9322 3.2908 3.2908 3.8228 3.8228 4.0831 4.0831 4.5593 4.5593 4.7433 4.7433 4.9986 4.9986 5.7545 5.7545 9.0718 9.0718 9.4457 9.4457 9.8933 9.8933 10.1677 10.1677 k = 0.5897 0.1094-0.7923 ( 4502 PWs) bands (ev): -8.3426 -8.3426 -8.2706 -8.2706 -7.0653 -7.0653 -6.4453 -6.4453 1.5072 1.5072 2.1388 2.1388 2.3976 2.3976 2.6733 2.6733 2.9914 2.9914 3.3386 3.3386 3.7692 3.7692 4.0466 4.0466 4.5872 4.5872 4.7661 4.7661 5.0184 5.0184 5.7778 5.7778 9.0539 9.0539 9.4104 9.4104 9.8719 9.8719 10.1496 10.1496 k = 0.5864 0.1088-0.7609 ( 4491 PWs) bands (ev): -8.3627 -8.3627 -8.2939 -8.2939 -7.0792 -7.0792 -6.4485 -6.4485 1.5106 1.5106 2.1573 2.1573 2.3982 2.3982 2.6448 2.6448 3.0502 3.0502 3.3907 3.3907 3.7159 3.7159 4.0141 4.0141 4.6143 4.6143 4.7886 4.7886 5.0403 5.0403 5.8017 5.8017 9.0360 9.0360 9.3742 9.3742 9.8491 9.8491 10.1308 10.1308 k = 0.5831 0.1081-0.7296 ( 4495 PWs) bands (ev): -8.3828 -8.3828 -8.3173 -8.3173 -7.0928 -7.0928 -6.4520 -6.4520 1.5141 1.5141 2.1753 2.1753 2.3988 2.3988 2.6160 2.6160 3.1066 3.1066 3.4443 3.4443 3.6653 3.6653 3.9877 3.9877 4.6401 4.6401 4.8113 4.8113 5.0638 5.0638 5.8262 5.8262 9.0182 9.0182 9.3374 9.3374 9.8250 9.8250 10.1113 10.1113 k = 0.5797 0.1075-0.6982 ( 4495 PWs) bands (ev): -8.4028 -8.4028 -8.3407 -8.3407 -7.1061 -7.1061 -6.4557 -6.4557 1.5183 1.5183 2.1928 2.1928 2.3994 2.3994 2.5872 2.5872 3.1576 3.1576 3.4907 3.4907 3.6256 3.6256 3.9702 3.9702 4.6642 4.6642 4.8343 4.8343 5.0886 5.0886 5.8512 5.8512 9.0003 9.0003 9.3004 9.3004 9.7997 9.7997 10.0912 10.0912 k = 0.5764 0.1069-0.6668 ( 4502 PWs) bands (ev): -8.4226 -8.4226 -8.3641 -8.3641 -7.1189 -7.1189 -6.4597 -6.4597 1.5234 1.5234 2.2096 2.2096 2.4004 2.4004 2.5585 2.5585 3.1995 3.1995 3.4997 3.4997 3.6269 3.6269 3.9647 3.9647 4.6865 4.6865 4.8582 4.8582 5.1141 5.1141 5.8767 5.8767 8.9825 8.9825 9.2634 9.2634 9.7732 9.7732 10.0704 10.0704 k = 0.5731 0.1063-0.6354 ( 4516 PWs) bands (ev): -8.4422 -8.4422 -8.3873 -8.3873 -7.1314 -7.1314 -6.4639 -6.4639 1.5301 1.5301 2.2256 2.2256 2.4020 2.4020 2.5303 2.5303 3.2282 3.2282 3.4651 3.4651 3.6761 3.6761 3.9737 3.9737 4.7068 4.7068 4.8832 4.8832 5.1403 5.1403 5.9023 5.9023 8.9647 8.9647 9.2268 9.2268 9.7455 9.7455 10.0491 10.0491 k = 0.5698 0.1057-0.6041 ( 4520 PWs) bands (ev): -8.4614 -8.4614 -8.4103 -8.4103 -7.1435 -7.1435 -6.4683 -6.4683 1.5383 1.5383 2.2403 2.2403 2.4047 2.4047 2.5026 2.5026 3.2406 3.2406 3.4185 3.4185 3.7428 3.7428 3.9979 3.9979 4.7250 4.7250 4.9095 4.9095 5.1668 5.1668 5.9280 5.9280 8.9469 8.9469 9.1907 9.1907 9.7168 9.7168 10.0274 10.0274 k = 0.5664 0.1051-0.5727 ( 4517 PWs) bands (ev): -8.4802 -8.4802 -8.4330 -8.4330 -7.1551 -7.1551 -6.4728 -6.4728 1.5485 1.5485 2.2534 2.2534 2.4090 2.4090 2.4760 2.4760 3.2364 3.2364 3.3700 3.3700 3.8177 3.8177 4.0355 4.0355 4.7416 4.7416 4.9373 4.9373 5.1936 5.1936 5.9535 5.9535 8.9292 8.9292 9.1554 9.1554 9.6872 9.6872 10.0054 10.0054 k = 0.5631 0.1044-0.5413 ( 4511 PWs) bands (ev): -8.4986 -8.4986 -8.4551 -8.4551 -7.1663 -7.1663 -6.4774 -6.4774 1.5608 1.5608 2.2642 2.2642 2.4141 2.4141 2.4521 2.4521 3.2175 3.2175 3.3220 3.3220 3.8984 3.8984 4.0833 4.0833 4.7571 4.7571 4.9665 4.9665 5.2204 5.2204 5.9786 5.9786 8.9115 8.9115 9.1210 9.1210 9.6571 9.6571 9.9830 9.9830 k = 0.5598 0.1038-0.5099 ( 4508 PWs) bands (ev): -8.5164 -8.5164 -8.4768 -8.4768 -7.1770 -7.1770 -6.4821 -6.4821 1.5753 1.5753 2.2723 2.2723 2.4108 2.4108 2.4405 2.4405 3.1874 3.1874 3.2749 3.2749 3.9830 3.9830 4.1376 4.1376 4.7724 4.7724 4.9969 4.9969 5.2473 5.2473 6.0030 6.0030 8.8939 8.8939 9.0876 9.0876 9.6267 9.6267 9.9606 9.9606 k = 0.5565 0.1032-0.4786 ( 4512 PWs) bands (ev): -8.5337 -8.5337 -8.4978 -8.4978 -7.1872 -7.1872 -6.4868 -6.4868 1.5922 1.5922 2.2777 2.2777 2.3914 2.3914 2.4495 2.4495 3.1497 3.1497 3.2285 3.2285 4.0686 4.0686 4.1962 4.1962 4.7885 4.7885 5.0283 5.0283 5.2741 5.2741 6.0263 6.0263 8.8764 8.8764 9.0553 9.0553 9.5963 9.5963 9.9382 9.9382 k = 0.5532 0.1026-0.4472 ( 4516 PWs) bands (ev): -8.5503 -8.5503 -8.5180 -8.5180 -7.1969 -7.1969 -6.4915 -6.4915 1.6113 1.6113 2.2805 2.2805 2.3687 2.3687 2.4660 2.4660 3.1071 3.1071 3.1825 3.1825 4.1503 4.1503 4.2596 4.2596 4.8069 4.8069 5.0607 5.0607 5.3007 5.3007 6.0484 6.0484 8.8590 8.8590 9.0240 9.0240 9.5666 9.5666 9.9159 9.9159 k = 0.5498 0.1020-0.4158 ( 4522 PWs) bands (ev): -8.5662 -8.5662 -8.5375 -8.5375 -7.2061 -7.2061 -6.4962 -6.4962 1.6330 1.6330 2.2813 2.2813 2.3462 2.3462 2.4861 2.4861 3.0614 3.0614 3.1373 3.1373 4.2202 4.2202 4.3316 4.3316 4.8287 4.8287 5.0938 5.0938 5.3270 5.3270 6.0688 6.0688 8.8419 8.8419 8.9937 8.9937 9.5379 9.5379 9.8938 9.8938 k = 0.5465 0.1014-0.3845 ( 4526 PWs) bands (ev): -8.5813 -8.5813 -8.5561 -8.5561 -7.2148 -7.2148 -6.5007 -6.5007 1.6570 1.6570 2.2805 2.2805 2.3246 2.3246 2.5086 2.5086 3.0133 3.0133 3.0933 3.0933 4.2731 4.2731 4.4142 4.4142 4.8551 4.8551 5.1276 5.1276 5.3529 5.3529 6.0872 6.0872 8.8251 8.8251 8.9643 8.9643 9.5110 9.5110 9.8722 9.8722 k = 0.5432 0.1008-0.3531 ( 4526 PWs) bands (ev): -8.5956 -8.5956 -8.5737 -8.5737 -7.2230 -7.2230 -6.5052 -6.5052 1.6835 1.6835 2.2786 2.2786 2.3042 2.3042 2.5325 2.5325 2.9634 2.9634 3.0514 3.0514 4.3105 4.3105 4.5035 4.5035 4.8865 4.8865 5.1617 5.1617 5.3785 5.3785 6.1035 6.1035 8.8086 8.8086 8.9357 8.9357 9.4864 9.4864 9.8512 9.8512 k = 0.5399 0.1001-0.3217 ( 4522 PWs) bands (ev): -8.6091 -8.6091 -8.5903 -8.5903 -7.2306 -7.2306 -6.5094 -6.5094 1.7123 1.7123 2.2755 2.2755 2.2856 2.2856 2.5573 2.5573 2.9119 2.9119 3.0119 3.0119 4.3359 4.3359 4.5947 4.5947 4.9229 4.9229 5.1962 5.1962 5.4037 5.4037 6.1171 6.1171 8.7926 8.7926 8.9078 8.9078 9.4648 9.4648 9.8310 9.8310 k = 0.5365 0.0995-0.2903 ( 4526 PWs) bands (ev): -8.6216 -8.6216 -8.6059 -8.6059 -7.2377 -7.2377 -6.5135 -6.5135 1.7435 1.7435 2.2654 2.2654 2.2750 2.2750 2.5820 2.5820 2.8594 2.8594 2.9754 2.9754 4.3515 4.3515 4.6844 4.6844 4.9636 4.9636 5.2309 5.2309 5.4285 5.4285 6.1279 6.1279 8.7771 8.7771 8.8805 8.8805 9.4471 9.4471 9.8115 9.8115 k = 0.5332 0.0989-0.2590 ( 4521 PWs) bands (ev): -8.6332 -8.6332 -8.6202 -8.6202 -7.2442 -7.2442 -6.5174 -6.5174 1.7770 1.7770 2.2495 2.2495 2.2714 2.2714 2.6056 2.6056 2.8068 2.8068 2.9419 2.9419 4.3596 4.3596 4.7700 4.7700 5.0079 5.0079 5.2655 5.2655 5.4532 5.4532 6.1356 6.1356 8.7624 8.7624 8.8538 8.8538 9.4337 9.4337 9.7932 9.7932 k = 0.5299 0.0983-0.2276 ( 4519 PWs) bands (ev): -8.6438 -8.6438 -8.6334 -8.6334 -7.2501 -7.2501 -6.5209 -6.5209 1.8128 1.8128 2.2345 2.2345 2.2682 2.2682 2.6255 2.6255 2.7566 2.7566 2.9114 2.9114 4.3619 4.3619 4.8488 4.8488 5.0553 5.0553 5.2996 5.2996 5.4779 5.4779 6.1400 6.1400 8.7483 8.7483 8.8278 8.8278 9.4253 9.4253 9.7759 9.7759 k = 0.5266 0.0977-0.1962 ( 4522 PWs) bands (ev): -8.6534 -8.6534 -8.6453 -8.6453 -7.2554 -7.2554 -6.5242 -6.5242 1.8506 1.8506 2.2210 2.2210 2.2653 2.2653 2.6325 2.6325 2.7179 2.7179 2.8841 2.8841 4.3600 4.3600 4.9181 4.9181 5.1054 5.1054 5.3327 5.3327 5.5030 5.5030 6.1407 6.1407 8.7352 8.7352 8.8029 8.8029 9.4222 9.4222 9.7600 9.7600 k = 0.5233 0.0971-0.1648 ( 4520 PWs) bands (ev): -8.6619 -8.6619 -8.6559 -8.6559 -7.2601 -7.2601 -6.5272 -6.5272 1.8904 1.8904 2.2089 2.2089 2.2625 2.2625 2.6074 2.6074 2.7097 2.7097 2.8600 2.8600 4.3553 4.3553 4.9761 4.9761 5.1574 5.1574 5.3639 5.3639 5.5292 5.5292 6.1379 6.1379 8.7229 8.7229 8.7793 8.7793 9.4249 9.4249 9.7454 9.7454 k = 0.5199 0.0964-0.1335 ( 4514 PWs) bands (ev): -8.6694 -8.6694 -8.6652 -8.6652 -7.2642 -7.2642 -6.5298 -6.5298 1.9320 1.9320 2.1984 2.1984 2.2601 2.2601 2.5605 2.5605 2.7215 2.7215 2.8390 2.8390 4.3490 4.3490 5.0226 5.0226 5.2092 5.2092 5.3926 5.3926 5.5570 5.5570 6.1314 6.1314 8.7116 8.7116 8.7576 8.7576 9.4334 9.4334 9.7321 9.7321 k = 0.5166 0.0958-0.1021 ( 4516 PWs) bands (ev): -8.6758 -8.6758 -8.6731 -8.6731 -7.2677 -7.2677 -6.5321 -6.5321 1.9752 1.9752 2.1896 2.1896 2.2579 2.2579 2.5082 2.5082 2.7370 2.7370 2.8211 2.8211 4.3420 4.3420 5.0589 5.0589 5.2575 5.2575 5.4177 5.4177 5.5867 5.5867 6.1217 6.1217 8.7011 8.7011 8.7387 8.7387 9.4478 9.4478 9.7201 9.7201 k = 0.5133 0.0952-0.0707 ( 4516 PWs) bands (ev): -8.6810 -8.6810 -8.6795 -8.6795 -7.2705 -7.2705 -6.5340 -6.5340 2.0196 2.0196 2.1824 2.1824 2.2561 2.2561 2.4548 2.4548 2.7515 2.7515 2.8065 2.8065 4.3351 4.3351 5.0866 5.0866 5.2991 5.2991 5.4387 5.4387 5.6177 5.6177 6.1095 6.1095 8.6915 8.6915 8.7230 8.7230 9.4677 9.4677 9.7091 9.7091 k = 0.5100 0.0946-0.0393 ( 4512 PWs) bands (ev): -8.6853 -8.6853 -8.6845 -8.6845 -7.2728 -7.2728 -6.5355 -6.5355 2.0645 2.0645 2.1770 2.1770 2.2547 2.2547 2.4023 2.4023 2.7636 2.7636 2.7952 2.7952 4.3291 4.3291 5.1070 5.1070 5.3320 5.3320 5.4551 5.4551 5.6480 5.6480 6.0960 6.0960 8.6830 8.6830 8.7112 8.7112 9.4928 9.4928 9.6980 9.6980 k = 0.5066 0.0940-0.0080 ( 4513 PWs) bands (ev): -8.6886 -8.6886 -8.6877 -8.6877 -7.2744 -7.2744 -6.5365 -6.5365 2.1080 2.1080 2.1739 2.1739 2.2537 2.2537 2.3523 2.3523 2.7726 2.7726 2.7871 2.7871 4.3244 4.3244 5.1210 5.1210 5.3555 5.3555 5.4668 5.4668 5.6744 5.6744 6.0831 6.0831 8.6759 8.6759 8.7033 8.7033 9.5214 9.5214 9.6843 9.6843 k = 0.5033 0.0934 0.0234 ( 4513 PWs) bands (ev): -8.6907 -8.6907 -8.6896 -8.6896 -7.2753 -7.2753 -6.5372 -6.5372 2.1436 2.1436 2.1756 2.1756 2.2531 2.2531 2.3092 2.3092 2.7777 2.7777 2.7827 2.7827 4.3214 4.3214 5.1293 5.1293 5.3694 5.3694 5.4739 5.4739 5.6927 5.6927 6.0737 6.0737 8.6712 8.6712 8.6988 8.6988 9.5498 9.5498 9.6656 9.6656 k = 0.5000 0.0927 0.0548 ( 4518 PWs) bands (ev): -8.6914 -8.6914 -8.6902 -8.6902 -7.2756 -7.2756 -6.5374 -6.5374 2.1555 2.1555 2.1824 2.1824 2.2530 2.2530 2.2885 2.2885 2.7786 2.7786 2.7820 2.7820 4.3204 4.3204 5.1320 5.1320 5.3740 5.3740 5.4762 5.4762 5.6993 5.6993 6.0702 6.0702 8.6696 8.6696 8.6973 8.6973 9.5645 9.5645 9.6534 9.6534 k = 0.5000-1.3015-0.7686 ( 4514 PWs) bands (ev): -8.0293 -8.0293 -7.9769 -7.9769 -6.7932 -6.7932 -6.4523 -6.4523 1.0393 1.0393 1.8585 1.8585 2.4738 2.4738 2.8627 2.8627 3.0845 3.0845 3.1651 3.1651 3.3238 3.3238 4.2005 4.2005 4.4640 4.4640 5.1035 5.1035 5.2746 5.2746 5.4760 5.4760 9.3265 9.3265 9.3507 9.3507 9.8292 9.8292 10.3224 10.3224 k = 0.5296-1.2930-0.7637 ( 4510 PWs) bands (ev): -8.0294 -8.0294 -7.9768 -7.9768 -6.7932 -6.7932 -6.4523 -6.4523 1.0393 1.0393 1.8596 1.8596 2.4724 2.4724 2.8535 2.8535 3.0842 3.0842 3.1762 3.1762 3.3245 3.3245 4.2013 4.2013 4.4634 4.4634 5.1016 5.1016 5.2746 5.2746 5.4747 5.4747 9.3260 9.3260 9.3504 9.3504 9.8285 9.8285 10.3235 10.3235 k = 0.5592-1.2846-0.7587 ( 4505 PWs) bands (ev): -8.0297 -8.0297 -7.9765 -7.9765 -6.7933 -6.7933 -6.4523 -6.4523 1.0396 1.0396 1.8627 1.8627 2.4684 2.4684 2.8296 2.8296 3.0837 3.0837 3.2055 3.2055 3.3268 3.3268 4.2037 4.2037 4.4615 4.4615 5.0959 5.0959 5.2745 5.2745 5.4710 5.4710 9.3244 9.3244 9.3497 9.3497 9.8263 9.8263 10.3266 10.3266 k = 0.5888-1.2762-0.7537 ( 4504 PWs) bands (ev): -8.0302 -8.0302 -7.9760 -7.9760 -6.7934 -6.7934 -6.4523 -6.4523 1.0399 1.0399 1.8678 1.8678 2.4616 2.4616 2.7973 2.7973 3.0831 3.0831 3.2459 3.2459 3.3309 3.3309 4.2076 4.2076 4.4583 4.4583 5.0865 5.0865 5.2743 5.2743 5.4648 5.4648 9.3220 9.3220 9.3484 9.3484 9.8228 9.8228 10.3317 10.3317 k = 0.6184-1.2677-0.7487 ( 4507 PWs) bands (ev): -8.0309 -8.0309 -7.9754 -7.9754 -6.7935 -6.7935 -6.4523 -6.4523 1.0403 1.0403 1.8749 1.8749 2.4517 2.4517 2.7621 2.7621 3.0824 3.0824 3.2903 3.2903 3.3387 3.3387 4.2130 4.2130 4.4540 4.4540 5.0738 5.0738 5.2741 5.2741 5.4564 5.4564 9.3188 9.3188 9.3467 9.3467 9.8184 9.8184 10.3383 10.3383 k = 0.6480-1.2593-0.7437 ( 4515 PWs) bands (ev): -8.0317 -8.0317 -7.9747 -7.9747 -6.7937 -6.7937 -6.4523 -6.4523 1.0409 1.0409 1.8841 1.8841 2.4386 2.4386 2.7272 2.7272 3.0817 3.0817 3.3236 3.3236 3.3620 3.3620 4.2198 4.2198 4.4486 4.4486 5.0580 5.0580 5.2738 5.2738 5.4459 5.4459 9.3151 9.3151 9.3446 9.3446 9.8132 9.8132 10.3462 10.3462 k = 0.6776-1.2509-0.7388 ( 4510 PWs) bands (ev): -8.0325 -8.0325 -7.9739 -7.9739 -6.7939 -6.7939 -6.4522 -6.4522 1.0415 1.0415 1.8951 1.8951 2.4222 2.4222 2.6947 2.6947 3.0810 3.0810 3.3364 3.3364 3.4079 3.4079 4.2279 4.2279 4.4422 4.4422 5.0398 5.0398 5.2734 5.2734 5.4337 5.4337 9.3112 9.3112 9.3422 9.3422 9.8076 9.8076 10.3551 10.3551 k = 0.7072-1.2425-0.7338 ( 4508 PWs) bands (ev): -8.0334 -8.0334 -7.9731 -7.9731 -6.7942 -6.7942 -6.4522 -6.4522 1.0421 1.0421 1.9080 1.9080 2.4023 2.4023 2.6657 2.6657 3.0802 3.0802 3.3442 3.3442 3.4593 3.4593 4.2370 4.2370 4.4351 4.4351 5.0195 5.0195 5.2730 5.2730 5.4200 5.4200 9.3072 9.3072 9.3396 9.3396 9.8018 9.8018 10.3647 10.3647 k = 0.7368-1.2340-0.7288 ( 4510 PWs) bands (ev): -8.0343 -8.0343 -7.9724 -7.9724 -6.7944 -6.7944 -6.4522 -6.4522 1.0427 1.0427 1.9227 1.9227 2.3792 2.3792 2.6408 2.6408 3.0794 3.0794 3.3512 3.3512 3.5107 3.5107 4.2469 4.2469 4.4274 4.4274 4.9979 4.9979 5.2724 5.2724 5.4054 5.4054 9.3034 9.3034 9.3368 9.3368 9.7959 9.7959 10.3747 10.3747 k = 0.7664-1.2256-0.7238 ( 4512 PWs) bands (ev): -8.0352 -8.0352 -7.9717 -7.9717 -6.7947 -6.7947 -6.4521 -6.4521 1.0433 1.0433 1.9390 1.9390 2.3537 2.3537 2.6201 2.6201 3.0785 3.0785 3.3577 3.3577 3.5601 3.5601 4.2574 4.2574 4.4194 4.4194 4.9756 4.9756 5.2718 5.2718 5.3902 5.3902 9.2998 9.2998 9.3340 9.3340 9.7901 9.7901 10.3847 10.3847 k = 0.7960-1.2172-0.7188 ( 4519 PWs) bands (ev): -8.0360 -8.0360 -7.9711 -7.9711 -6.7950 -6.7950 -6.4521 -6.4521 1.0438 1.0438 1.9567 1.9567 2.3264 2.3264 2.6034 2.6034 3.0777 3.0777 3.3638 3.3638 3.6065 3.6065 4.2680 4.2680 4.4116 4.4116 4.9536 4.9536 5.2710 5.2710 5.3750 5.3750 9.2967 9.2967 9.3312 9.3312 9.7845 9.7845 10.3945 10.3945 k = 0.8256-1.2087-0.7139 ( 4519 PWs) bands (ev): -8.0367 -8.0367 -7.9706 -7.9706 -6.7953 -6.7953 -6.4520 -6.4520 1.0442 1.0442 1.9757 1.9757 2.2984 2.2984 2.5901 2.5901 3.0770 3.0770 3.3691 3.3691 3.6485 3.6485 4.2781 4.2781 4.4042 4.4042 4.9328 4.9328 5.2700 5.2700 5.3604 5.3604 9.2939 9.2939 9.3285 9.3285 9.7791 9.7791 10.4038 10.4038 Writing output data file ZrBrN.save init_run : 0.32s CPU 0.74s WALL ( 1 calls) electrons : 475.66s CPU 479.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.15s WALL ( 1 calls) potinit : 0.08s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 475.66s CPU 479.94s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 319 calls) cegterg : 420.80s CPU 423.14s WALL ( 611 calls) Called by sum_band: Called by *egterg: h_psi : 406.83s CPU 408.76s WALL ( 10173 calls) s_psi : 1.54s CPU 1.65s WALL ( 10173 calls) g_psi : 0.16s CPU 0.23s WALL ( 9243 calls) cdiaghg : 45.14s CPU 45.92s WALL ( 9562 calls) cegterg:over : 4.94s CPU 4.98s WALL ( 9243 calls) cegterg:upda : 5.60s CPU 5.47s WALL ( 9243 calls) cegterg:last : 2.37s CPU 2.32s WALL ( 1548 calls) cdiaghg:chol : 2.70s CPU 2.71s WALL ( 9562 calls) cdiaghg:inve : 1.28s CPU 1.35s WALL ( 9562 calls) cdiaghg:para : 2.80s CPU 2.71s WALL ( 19124 calls) Called by h_psi: h_psi:vloc : 400.46s CPU 402.42s WALL ( 10173 calls) h_psi:vnl : 6.14s CPU 6.13s WALL ( 10173 calls) add_vuspsi : 2.44s CPU 2.40s WALL ( 10173 calls) General routines calbec : 3.66s CPU 3.70s WALL ( 10173 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 373.44s CPU 375.55s WALL ( 741304 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.17s CPU 0.26s WALL ( 638 calls) Parallel routines fft_scatter : 56.76s CPU 57.08s WALL ( 741327 calls) PWSCF : 8m 9.44s CPU 8m48.85s WALL This run was terminated on: 16:29:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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