Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:28 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: ./Pt3O4.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 93 40 11 3457 975 150 Max 94 41 12 3462 998 154 Sum 3377 1465 419 124535 35529 5481 bravais-lattice index = 14 lattice parameter (alat) = 10.2088 a.u. unit-cell volume = 819.0353 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.208803 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 243 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0098039 -0.0069324 0.0120073), wk = 0.0041152 k( 3) = ( 0.0196078 -0.0138648 0.0240146), wk = 0.0041152 k( 4) = ( 0.0294118 -0.0207973 0.0360219), wk = 0.0041152 k( 5) = ( 0.0392157 -0.0277297 0.0480292), wk = 0.0041152 k( 6) = ( 0.0490196 -0.0346621 0.0600365), wk = 0.0041152 k( 7) = ( 0.0588235 -0.0415945 0.0720438), wk = 0.0041152 k( 8) = ( 0.0686275 -0.0485269 0.0840511), wk = 0.0041152 k( 9) = ( 0.0784314 -0.0554594 0.0960584), wk = 0.0041152 k( 10) = ( 0.0882353 -0.0623918 0.1080657), wk = 0.0041152 k( 11) = ( 0.0980392 -0.0693242 0.1200730), wk = 0.0041152 k( 12) = ( 0.1078431 -0.0762566 0.1320803), wk = 0.0041152 k( 13) = ( 0.1176471 -0.0831890 0.1440876), wk = 0.0041152 k( 14) = ( 0.1274510 -0.0901215 0.1560949), wk = 0.0041152 k( 15) = ( 0.1372549 -0.0970539 0.1681022), wk = 0.0041152 k( 16) = ( 0.1470588 -0.1039863 0.1801095), wk = 0.0041152 k( 17) = ( 0.1568627 -0.1109187 0.1921168), wk = 0.0041152 k( 18) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0041152 k( 19) = ( 0.1764706 -0.1247836 0.2161315), wk = 0.0041152 k( 20) = ( 0.1862745 -0.1317160 0.2281388), wk = 0.0041152 k( 21) = ( 0.1960784 -0.1386484 0.2401461), wk = 0.0041152 k( 22) = ( 0.2058823 -0.1455808 0.2521534), wk = 0.0041152 k( 23) = ( 0.2156863 -0.1525132 0.2641607), wk = 0.0041152 k( 24) = ( 0.2254902 -0.1594456 0.2761680), wk = 0.0041152 k( 25) = ( 0.2352941 -0.1663781 0.2881753), wk = 0.0041152 k( 26) = ( 0.2450980 -0.1733105 0.3001826), wk = 0.0041152 k( 27) = ( 0.2549020 -0.1802429 0.3121899), wk = 0.0041152 k( 28) = ( 0.2647059 -0.1871753 0.3241972), wk = 0.0041152 k( 29) = ( 0.2745098 -0.1941077 0.3362045), wk = 0.0041152 k( 30) = ( 0.2843137 -0.2010402 0.3482118), wk = 0.0041152 k( 31) = ( 0.2941177 -0.2079726 0.3602191), wk = 0.0041152 k( 32) = ( 0.3039216 -0.2149050 0.3722264), wk = 0.0041152 k( 33) = ( 0.3137255 -0.2218374 0.3842337), wk = 0.0041152 k( 34) = ( 0.3235294 -0.2287698 0.3962410), wk = 0.0041152 k( 35) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0041152 k( 36) = ( 0.3431373 -0.2426347 0.4202556), wk = 0.0041152 k( 37) = ( 0.3529412 -0.2495671 0.4322629), wk = 0.0041152 k( 38) = ( 0.3627451 -0.2564995 0.4442702), wk = 0.0041152 k( 39) = ( 0.3725490 -0.2634319 0.4562775), wk = 0.0041152 k( 40) = ( 0.3823529 -0.2703644 0.4682848), wk = 0.0041152 k( 41) = ( 0.3921569 -0.2772968 0.4802921), wk = 0.0041152 k( 42) = ( 0.4019608 -0.2842292 0.4922994), wk = 0.0041152 k( 43) = ( 0.4117647 -0.2911616 0.5043067), wk = 0.0041152 k( 44) = ( 0.4215686 -0.2980940 0.5163140), wk = 0.0041152 k( 45) = ( 0.4313726 -0.3050265 0.5283213), wk = 0.0041152 k( 46) = ( 0.4411765 -0.3119589 0.5403286), wk = 0.0041152 k( 47) = ( 0.4509804 -0.3188913 0.5523359), wk = 0.0041152 k( 48) = ( 0.4607843 -0.3258237 0.5643432), wk = 0.0041152 k( 49) = ( 0.4705882 -0.3327561 0.5763505), wk = 0.0041152 k( 50) = ( 0.4803922 -0.3396886 0.5883578), wk = 0.0041152 k( 51) = ( 0.4901961 -0.3466210 0.6003651), wk = 0.0041152 k( 52) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0041152 k( 53) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0041152 k( 54) = ( 0.4861111 -0.3437325 0.6123724), wk = 0.0041152 k( 55) = ( 0.4722222 -0.3339115 0.6123724), wk = 0.0041152 k( 56) = ( 0.4583333 -0.3240906 0.6123724), wk = 0.0041152 k( 57) = ( 0.4444444 -0.3142697 0.6123724), wk = 0.0041152 k( 58) = ( 0.4305556 -0.3044488 0.6123724), wk = 0.0041152 k( 59) = ( 0.4166667 -0.2946278 0.6123724), wk = 0.0041152 k( 60) = ( 0.4027778 -0.2848069 0.6123724), wk = 0.0041152 k( 61) = ( 0.3888889 -0.2749860 0.6123724), wk = 0.0041152 k( 62) = ( 0.3750000 -0.2651650 0.6123724), wk = 0.0041152 k( 63) = ( 0.3611111 -0.2553441 0.6123724), wk = 0.0041152 k( 64) = ( 0.3472222 -0.2455232 0.6123724), wk = 0.0041152 k( 65) = ( 0.3333333 -0.2357023 0.6123724), wk = 0.0041152 k( 66) = ( 0.3194444 -0.2258813 0.6123724), wk = 0.0041152 k( 67) = ( 0.3055556 -0.2160604 0.6123724), wk = 0.0041152 k( 68) = ( 0.2916667 -0.2062395 0.6123724), wk = 0.0041152 k( 69) = ( 0.2777778 -0.1964186 0.6123724), wk = 0.0041152 k( 70) = ( 0.2638889 -0.1865976 0.6123724), wk = 0.0041152 k( 71) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0041152 k( 72) = ( 0.2361111 -0.1669558 0.6123724), wk = 0.0041152 k( 73) = ( 0.2222222 -0.1571348 0.6123724), wk = 0.0041152 k( 74) = ( 0.2083333 -0.1473139 0.6123724), wk = 0.0041152 k( 75) = ( 0.1944444 -0.1374930 0.6123724), wk = 0.0041152 k( 76) = ( 0.1805556 -0.1276721 0.6123724), wk = 0.0041152 k( 77) = ( 0.1666667 -0.1178511 0.6123724), wk = 0.0041152 k( 78) = ( 0.1527778 -0.1080302 0.6123724), wk = 0.0041152 k( 79) = ( 0.1388889 -0.0982093 0.6123724), wk = 0.0041152 k( 80) = ( 0.1250000 -0.0883883 0.6123724), wk = 0.0041152 k( 81) = ( 0.1111111 -0.0785674 0.6123724), wk = 0.0041152 k( 82) = ( 0.0972222 -0.0687465 0.6123724), wk = 0.0041152 k( 83) = ( 0.0833333 -0.0589256 0.6123724), wk = 0.0041152 k( 84) = ( 0.0694444 -0.0491046 0.6123724), wk = 0.0041152 k( 85) = ( 0.0555556 -0.0392837 0.6123724), wk = 0.0041152 k( 86) = ( 0.0416667 -0.0294628 0.6123724), wk = 0.0041152 k( 87) = ( 0.0277778 -0.0196419 0.6123724), wk = 0.0041152 k( 88) = ( 0.0138889 -0.0098209 0.6123724), wk = 0.0041152 k( 89) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0041152 k( 90) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0041152 k( 91) = ( 0.0000000 0.0000000 0.5953621), wk = 0.0041152 k( 92) = ( 0.0000000 0.0000000 0.5783517), wk = 0.0041152 k( 93) = ( 0.0000000 0.0000000 0.5613414), wk = 0.0041152 k( 94) = ( 0.0000000 0.0000000 0.5443310), wk = 0.0041152 k( 95) = ( 0.0000000 0.0000000 0.5273207), wk = 0.0041152 k( 96) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0041152 k( 97) = ( 0.0000000 0.0000000 0.4933000), wk = 0.0041152 k( 98) = ( 0.0000000 0.0000000 0.4762897), wk = 0.0041152 k( 99) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0041152 k( 100) = ( 0.0000000 0.0000000 0.4422690), wk = 0.0041152 k( 101) = ( 0.0000000 0.0000000 0.4252586), wk = 0.0041152 k( 102) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0041152 k( 103) = ( 0.0000000 0.0000000 0.3912379), wk = 0.0041152 k( 104) = ( 0.0000000 0.0000000 0.3742276), wk = 0.0041152 k( 105) = ( 0.0000000 0.0000000 0.3572173), wk = 0.0041152 k( 106) = ( 0.0000000 0.0000000 0.3402069), wk = 0.0041152 k( 107) = ( 0.0000000 0.0000000 0.3231966), wk = 0.0041152 k( 108) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0041152 k( 109) = ( 0.0000000 0.0000000 0.2891759), wk = 0.0041152 k( 110) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0041152 k( 111) = ( 0.0000000 0.0000000 0.2551552), wk = 0.0041152 k( 112) = ( 0.0000000 0.0000000 0.2381448), wk = 0.0041152 k( 113) = ( 0.0000000 0.0000000 0.2211345), wk = 0.0041152 k( 114) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0041152 k( 115) = ( 0.0000000 0.0000000 0.1871138), wk = 0.0041152 k( 116) = ( 0.0000000 0.0000000 0.1701035), wk = 0.0041152 k( 117) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0041152 k( 118) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0041152 k( 119) = ( 0.0000000 0.0000000 0.1190724), wk = 0.0041152 k( 120) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0041152 k( 121) = ( 0.0000000 0.0000000 0.0850517), wk = 0.0041152 k( 122) = ( 0.0000000 0.0000000 0.0680414), wk = 0.0041152 k( 123) = ( 0.0000000 0.0000000 0.0510310), wk = 0.0041152 k( 124) = ( 0.0000000 0.0000000 0.0340207), wk = 0.0041152 k( 125) = ( 0.0000000 0.0000000 0.0170103), wk = 0.0041152 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 128) = ( 0.0056818 0.0080353 0.0139176), wk = 0.0041152 k( 129) = ( 0.0113636 0.0160706 0.0278351), wk = 0.0041152 k( 130) = ( 0.0170455 0.0241059 0.0417527), wk = 0.0041152 k( 131) = ( 0.0227273 0.0321412 0.0556702), wk = 0.0041152 k( 132) = ( 0.0284091 0.0401765 0.0695878), wk = 0.0041152 k( 133) = ( 0.0340909 0.0482118 0.0835053), wk = 0.0041152 k( 134) = ( 0.0397727 0.0562471 0.0974229), wk = 0.0041152 k( 135) = ( 0.0454546 0.0642824 0.1113405), wk = 0.0041152 k( 136) = ( 0.0511364 0.0723177 0.1252580), wk = 0.0041152 k( 137) = ( 0.0568182 0.0803530 0.1391755), wk = 0.0041152 k( 138) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0041152 k( 139) = ( 0.0681818 0.0964237 0.1670107), wk = 0.0041152 k( 140) = ( 0.0738636 0.1044590 0.1809282), wk = 0.0041152 k( 141) = ( 0.0795455 0.1124943 0.1948458), wk = 0.0041152 k( 142) = ( 0.0852273 0.1205296 0.2087633), wk = 0.0041152 k( 143) = ( 0.0909091 0.1285649 0.2226809), wk = 0.0041152 k( 144) = ( 0.0965909 0.1366002 0.2365984), wk = 0.0041152 k( 145) = ( 0.1022727 0.1446355 0.2505160), wk = 0.0041152 k( 146) = ( 0.1079545 0.1526708 0.2644336), wk = 0.0041152 k( 147) = ( 0.1136364 0.1607061 0.2783511), wk = 0.0041152 k( 148) = ( 0.1193182 0.1687414 0.2922687), wk = 0.0041152 k( 149) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0041152 k( 150) = ( 0.1306818 0.1848120 0.3201038), wk = 0.0041152 k( 151) = ( 0.1363636 0.1928473 0.3340213), wk = 0.0041152 k( 152) = ( 0.1420454 0.2008826 0.3479389), wk = 0.0041152 k( 153) = ( 0.1477273 0.2089179 0.3618564), wk = 0.0041152 k( 154) = ( 0.1534091 0.2169532 0.3757740), wk = 0.0041152 k( 155) = ( 0.1590909 0.2249885 0.3896916), wk = 0.0041152 k( 156) = ( 0.1647727 0.2330238 0.4036091), wk = 0.0041152 k( 157) = ( 0.1704546 0.2410591 0.4175267), wk = 0.0041152 k( 158) = ( 0.1761364 0.2490944 0.4314442), wk = 0.0041152 k( 159) = ( 0.1818182 0.2571297 0.4453618), wk = 0.0041152 k( 160) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0041152 k( 161) = ( 0.1931818 0.2732003 0.4731969), wk = 0.0041152 k( 162) = ( 0.1988636 0.2812357 0.4871144), wk = 0.0041152 k( 163) = ( 0.2045454 0.2892709 0.5010320), wk = 0.0041152 k( 164) = ( 0.2102273 0.2973063 0.5149495), wk = 0.0041152 k( 165) = ( 0.2159091 0.3053416 0.5288671), wk = 0.0041152 k( 166) = ( 0.2215909 0.3133769 0.5427847), wk = 0.0041152 k( 167) = ( 0.2272727 0.3214122 0.5567022), wk = 0.0041152 k( 168) = ( 0.2329546 0.3294475 0.5706198), wk = 0.0041152 k( 169) = ( 0.2386364 0.3374828 0.5845373), wk = 0.0041152 k( 170) = ( 0.2443182 0.3455181 0.5984549), wk = 0.0041152 k( 171) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0041152 k( 172) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0041152 k( 173) = ( 0.2556818 0.3374828 0.6123724), wk = 0.0041152 k( 174) = ( 0.2613636 0.3214122 0.6123724), wk = 0.0041152 k( 175) = ( 0.2670455 0.3053416 0.6123724), wk = 0.0041152 k( 176) = ( 0.2727273 0.2892710 0.6123724), wk = 0.0041152 k( 177) = ( 0.2784091 0.2732003 0.6123724), wk = 0.0041152 k( 178) = ( 0.2840909 0.2571297 0.6123724), wk = 0.0041152 k( 179) = ( 0.2897727 0.2410591 0.6123724), wk = 0.0041152 k( 180) = ( 0.2954545 0.2249885 0.6123724), wk = 0.0041152 k( 181) = ( 0.3011364 0.2089179 0.6123724), wk = 0.0041152 k( 182) = ( 0.3068182 0.1928473 0.6123724), wk = 0.0041152 k( 183) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0041152 k( 184) = ( 0.3181818 0.1607061 0.6123724), wk = 0.0041152 k( 185) = ( 0.3238636 0.1446355 0.6123724), wk = 0.0041152 k( 186) = ( 0.3295455 0.1285649 0.6123724), wk = 0.0041152 k( 187) = ( 0.3352273 0.1124943 0.6123724), wk = 0.0041152 k( 188) = ( 0.3409091 0.0964237 0.6123724), wk = 0.0041152 k( 189) = ( 0.3465909 0.0803530 0.6123724), wk = 0.0041152 k( 190) = ( 0.3522727 0.0642824 0.6123724), wk = 0.0041152 k( 191) = ( 0.3579545 0.0482118 0.6123724), wk = 0.0041152 k( 192) = ( 0.3636364 0.0321412 0.6123724), wk = 0.0041152 k( 193) = ( 0.3693182 0.0160706 0.6123724), wk = 0.0041152 k( 194) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0041152 k( 195) = ( 0.3806818 -0.0160706 0.6123724), wk = 0.0041152 k( 196) = ( 0.3863636 -0.0321412 0.6123724), wk = 0.0041152 k( 197) = ( 0.3920455 -0.0482118 0.6123724), wk = 0.0041152 k( 198) = ( 0.3977273 -0.0642824 0.6123724), wk = 0.0041152 k( 199) = ( 0.4034091 -0.0803530 0.6123724), wk = 0.0041152 k( 200) = ( 0.4090909 -0.0964237 0.6123724), wk = 0.0041152 k( 201) = ( 0.4147727 -0.1124943 0.6123724), wk = 0.0041152 k( 202) = ( 0.4204545 -0.1285649 0.6123724), wk = 0.0041152 k( 203) = ( 0.4261364 -0.1446355 0.6123724), wk = 0.0041152 k( 204) = ( 0.4318182 -0.1607061 0.6123724), wk = 0.0041152 k( 205) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0041152 k( 206) = ( 0.4431818 -0.1928473 0.6123724), wk = 0.0041152 k( 207) = ( 0.4488636 -0.2089179 0.6123724), wk = 0.0041152 k( 208) = ( 0.4545455 -0.2249885 0.6123724), wk = 0.0041152 k( 209) = ( 0.4602273 -0.2410591 0.6123724), wk = 0.0041152 k( 210) = ( 0.4659091 -0.2571297 0.6123724), wk = 0.0041152 k( 211) = ( 0.4715909 -0.2732003 0.6123724), wk = 0.0041152 k( 212) = ( 0.4772727 -0.2892710 0.6123724), wk = 0.0041152 k( 213) = ( 0.4829545 -0.3053416 0.6123724), wk = 0.0041152 k( 214) = ( 0.4886364 -0.3214122 0.6123724), wk = 0.0041152 k( 215) = ( 0.4943182 -0.3374828 0.6123724), wk = 0.0041152 k( 216) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0041152 k( 217) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0041152 k( 218) = ( 0.2403846 0.3399552 0.6123724), wk = 0.0041152 k( 219) = ( 0.2307692 0.3263570 0.6123724), wk = 0.0041152 k( 220) = ( 0.2211539 0.3127588 0.6123724), wk = 0.0041152 k( 221) = ( 0.2115385 0.2991606 0.6123724), wk = 0.0041152 k( 222) = ( 0.2019231 0.2855624 0.6123724), wk = 0.0041152 k( 223) = ( 0.1923077 0.2719641 0.6123724), wk = 0.0041152 k( 224) = ( 0.1826923 0.2583659 0.6123724), wk = 0.0041152 k( 225) = ( 0.1730769 0.2447677 0.6123724), wk = 0.0041152 k( 226) = ( 0.1634615 0.2311695 0.6123724), wk = 0.0041152 k( 227) = ( 0.1538461 0.2175713 0.6123724), wk = 0.0041152 k( 228) = ( 0.1442308 0.2039731 0.6123724), wk = 0.0041152 k( 229) = ( 0.1346154 0.1903749 0.6123724), wk = 0.0041152 k( 230) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0041152 k( 231) = ( 0.1153846 0.1631785 0.6123724), wk = 0.0041152 k( 232) = ( 0.1057692 0.1495803 0.6123724), wk = 0.0041152 k( 233) = ( 0.0961538 0.1359821 0.6123724), wk = 0.0041152 k( 234) = ( 0.0865385 0.1223839 0.6123724), wk = 0.0041152 k( 235) = ( 0.0769231 0.1087857 0.6123724), wk = 0.0041152 k( 236) = ( 0.0673077 0.0951874 0.6123724), wk = 0.0041152 k( 237) = ( 0.0576923 0.0815892 0.6123724), wk = 0.0041152 k( 238) = ( 0.0480769 0.0679910 0.6123724), wk = 0.0041152 k( 239) = ( 0.0384615 0.0543928 0.6123724), wk = 0.0041152 k( 240) = ( 0.0288462 0.0407946 0.6123724), wk = 0.0041152 k( 241) = ( 0.0192308 0.0271964 0.6123724), wk = 0.0041152 k( 242) = ( 0.0096154 0.0135982 0.6123724), wk = 0.0041152 k( 243) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0041152 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0098039 -0.0098039 0.0098039), wk = 0.0041152 k( 3) = ( 0.0196078 -0.0196078 0.0196078), wk = 0.0041152 k( 4) = ( 0.0294118 -0.0294118 0.0294118), wk = 0.0041152 k( 5) = ( 0.0392157 -0.0392157 0.0392157), wk = 0.0041152 k( 6) = ( 0.0490196 -0.0490196 0.0490196), wk = 0.0041152 k( 7) = ( 0.0588235 -0.0588235 0.0588235), wk = 0.0041152 k( 8) = ( 0.0686275 -0.0686275 0.0686275), wk = 0.0041152 k( 9) = ( 0.0784314 -0.0784314 0.0784314), wk = 0.0041152 k( 10) = ( 0.0882353 -0.0882353 0.0882353), wk = 0.0041152 k( 11) = ( 0.0980392 -0.0980392 0.0980392), wk = 0.0041152 k( 12) = ( 0.1078431 -0.1078431 0.1078431), wk = 0.0041152 k( 13) = ( 0.1176471 -0.1176471 0.1176471), wk = 0.0041152 k( 14) = ( 0.1274510 -0.1274510 0.1274510), wk = 0.0041152 k( 15) = ( 0.1372549 -0.1372549 0.1372549), wk = 0.0041152 k( 16) = ( 0.1470588 -0.1470588 0.1470588), wk = 0.0041152 k( 17) = ( 0.1568627 -0.1568627 0.1568627), wk = 0.0041152 k( 18) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0041152 k( 19) = ( 0.1764706 -0.1764706 0.1764706), wk = 0.0041152 k( 20) = ( 0.1862745 -0.1862745 0.1862745), wk = 0.0041152 k( 21) = ( 0.1960784 -0.1960784 0.1960784), wk = 0.0041152 k( 22) = ( 0.2058823 -0.2058823 0.2058823), wk = 0.0041152 k( 23) = ( 0.2156863 -0.2156863 0.2156863), wk = 0.0041152 k( 24) = ( 0.2254902 -0.2254902 0.2254902), wk = 0.0041152 k( 25) = ( 0.2352941 -0.2352941 0.2352941), wk = 0.0041152 k( 26) = ( 0.2450980 -0.2450980 0.2450980), wk = 0.0041152 k( 27) = ( 0.2549020 -0.2549020 0.2549020), wk = 0.0041152 k( 28) = ( 0.2647059 -0.2647059 0.2647059), wk = 0.0041152 k( 29) = ( 0.2745098 -0.2745098 0.2745098), wk = 0.0041152 k( 30) = ( 0.2843137 -0.2843137 0.2843137), wk = 0.0041152 k( 31) = ( 0.2941177 -0.2941176 0.2941177), wk = 0.0041152 k( 32) = ( 0.3039216 -0.3039216 0.3039216), wk = 0.0041152 k( 33) = ( 0.3137255 -0.3137255 0.3137255), wk = 0.0041152 k( 34) = ( 0.3235294 -0.3235294 0.3235294), wk = 0.0041152 k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0041152 k( 36) = ( 0.3431373 -0.3431373 0.3431373), wk = 0.0041152 k( 37) = ( 0.3529412 -0.3529412 0.3529412), wk = 0.0041152 k( 38) = ( 0.3627451 -0.3627451 0.3627451), wk = 0.0041152 k( 39) = ( 0.3725490 -0.3725490 0.3725490), wk = 0.0041152 k( 40) = ( 0.3823529 -0.3823529 0.3823529), wk = 0.0041152 k( 41) = ( 0.3921569 -0.3921569 0.3921569), wk = 0.0041152 k( 42) = ( 0.4019608 -0.4019608 0.4019608), wk = 0.0041152 k( 43) = ( 0.4117647 -0.4117647 0.4117647), wk = 0.0041152 k( 44) = ( 0.4215686 -0.4215686 0.4215686), wk = 0.0041152 k( 45) = ( 0.4313726 -0.4313725 0.4313725), wk = 0.0041152 k( 46) = ( 0.4411765 -0.4411765 0.4411765), wk = 0.0041152 k( 47) = ( 0.4509804 -0.4509804 0.4509804), wk = 0.0041152 k( 48) = ( 0.4607843 -0.4607843 0.4607843), wk = 0.0041152 k( 49) = ( 0.4705882 -0.4705882 0.4705882), wk = 0.0041152 k( 50) = ( 0.4803922 -0.4803922 0.4803922), wk = 0.0041152 k( 51) = ( 0.4901961 -0.4901961 0.4901961), wk = 0.0041152 k( 52) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0041152 k( 53) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0041152 k( 54) = ( 0.4861111 -0.4861111 0.5000000), wk = 0.0041152 k( 55) = ( 0.4722222 -0.4722222 0.5000000), wk = 0.0041152 k( 56) = ( 0.4583333 -0.4583333 0.5000000), wk = 0.0041152 k( 57) = ( 0.4444444 -0.4444444 0.5000000), wk = 0.0041152 k( 58) = ( 0.4305556 -0.4305556 0.5000000), wk = 0.0041152 k( 59) = ( 0.4166667 -0.4166667 0.5000000), wk = 0.0041152 k( 60) = ( 0.4027778 -0.4027778 0.5000000), wk = 0.0041152 k( 61) = ( 0.3888889 -0.3888889 0.5000000), wk = 0.0041152 k( 62) = ( 0.3750000 -0.3750000 0.5000000), wk = 0.0041152 k( 63) = ( 0.3611111 -0.3611111 0.5000000), wk = 0.0041152 k( 64) = ( 0.3472222 -0.3472222 0.5000000), wk = 0.0041152 k( 65) = ( 0.3333333 -0.3333333 0.5000000), wk = 0.0041152 k( 66) = ( 0.3194444 -0.3194444 0.5000000), wk = 0.0041152 k( 67) = ( 0.3055556 -0.3055556 0.5000000), wk = 0.0041152 k( 68) = ( 0.2916667 -0.2916667 0.5000000), wk = 0.0041152 k( 69) = ( 0.2777778 -0.2777778 0.5000000), wk = 0.0041152 k( 70) = ( 0.2638889 -0.2638889 0.5000000), wk = 0.0041152 k( 71) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0041152 k( 72) = ( 0.2361111 -0.2361111 0.5000000), wk = 0.0041152 k( 73) = ( 0.2222222 -0.2222222 0.5000000), wk = 0.0041152 k( 74) = ( 0.2083333 -0.2083333 0.5000000), wk = 0.0041152 k( 75) = ( 0.1944444 -0.1944444 0.5000000), wk = 0.0041152 k( 76) = ( 0.1805556 -0.1805556 0.5000000), wk = 0.0041152 k( 77) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0041152 k( 78) = ( 0.1527778 -0.1527778 0.5000000), wk = 0.0041152 k( 79) = ( 0.1388889 -0.1388889 0.5000000), wk = 0.0041152 k( 80) = ( 0.1250000 -0.1250000 0.5000000), wk = 0.0041152 k( 81) = ( 0.1111111 -0.1111111 0.5000000), wk = 0.0041152 k( 82) = ( 0.0972222 -0.0972222 0.5000000), wk = 0.0041152 k( 83) = ( 0.0833333 -0.0833333 0.5000000), wk = 0.0041152 k( 84) = ( 0.0694444 -0.0694444 0.5000000), wk = 0.0041152 k( 85) = ( 0.0555556 -0.0555556 0.5000000), wk = 0.0041152 k( 86) = ( 0.0416667 -0.0416667 0.5000000), wk = 0.0041152 k( 87) = ( 0.0277778 -0.0277778 0.5000000), wk = 0.0041152 k( 88) = ( 0.0138889 -0.0138889 0.5000000), wk = 0.0041152 k( 89) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0041152 k( 90) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0041152 k( 91) = ( 0.0000000 0.0000000 0.4861111), wk = 0.0041152 k( 92) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0041152 k( 93) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0041152 k( 94) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0041152 k( 95) = ( 0.0000000 0.0000000 0.4305556), wk = 0.0041152 k( 96) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0041152 k( 97) = ( 0.0000000 0.0000000 0.4027778), wk = 0.0041152 k( 98) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0041152 k( 99) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0041152 k( 100) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0041152 k( 101) = ( 0.0000000 0.0000000 0.3472222), wk = 0.0041152 k( 102) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 103) = ( 0.0000000 0.0000000 0.3194444), wk = 0.0041152 k( 104) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0041152 k( 105) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0041152 k( 106) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0041152 k( 107) = ( 0.0000000 0.0000000 0.2638889), wk = 0.0041152 k( 108) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0041152 k( 109) = ( 0.0000000 0.0000000 0.2361111), wk = 0.0041152 k( 110) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0041152 k( 111) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0041152 k( 112) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0041152 k( 113) = ( 0.0000000 0.0000000 0.1805556), wk = 0.0041152 k( 114) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 115) = ( 0.0000000 0.0000000 0.1527778), wk = 0.0041152 k( 116) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0041152 k( 117) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0041152 k( 118) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0041152 k( 119) = ( 0.0000000 0.0000000 0.0972222), wk = 0.0041152 k( 120) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0041152 k( 121) = ( 0.0000000 0.0000000 0.0694444), wk = 0.0041152 k( 122) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0041152 k( 123) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0041152 k( 124) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0041152 k( 125) = ( 0.0000000 0.0000000 0.0138889), wk = 0.0041152 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 128) = ( 0.0056818 0.0056818 0.0056818), wk = 0.0041152 k( 129) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0041152 k( 130) = ( 0.0170455 0.0170454 0.0170455), wk = 0.0041152 k( 131) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0041152 k( 132) = ( 0.0284091 0.0284091 0.0284091), wk = 0.0041152 k( 133) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0041152 k( 134) = ( 0.0397727 0.0397727 0.0397727), wk = 0.0041152 k( 135) = ( 0.0454546 0.0454545 0.0454546), wk = 0.0041152 k( 136) = ( 0.0511364 0.0511364 0.0511364), wk = 0.0041152 k( 137) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0041152 k( 138) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0041152 k( 139) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0041152 k( 140) = ( 0.0738636 0.0738636 0.0738636), wk = 0.0041152 k( 141) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0041152 k( 142) = ( 0.0852273 0.0852273 0.0852273), wk = 0.0041152 k( 143) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0041152 k( 144) = ( 0.0965909 0.0965909 0.0965909), wk = 0.0041152 k( 145) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0041152 k( 146) = ( 0.1079545 0.1079545 0.1079545), wk = 0.0041152 k( 147) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0041152 k( 148) = ( 0.1193182 0.1193182 0.1193182), wk = 0.0041152 k( 149) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0041152 k( 150) = ( 0.1306818 0.1306818 0.1306818), wk = 0.0041152 k( 151) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0041152 k( 152) = ( 0.1420454 0.1420454 0.1420454), wk = 0.0041152 k( 153) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0041152 k( 154) = ( 0.1534091 0.1534091 0.1534091), wk = 0.0041152 k( 155) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0041152 k( 156) = ( 0.1647727 0.1647727 0.1647727), wk = 0.0041152 k( 157) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0041152 k( 158) = ( 0.1761364 0.1761364 0.1761364), wk = 0.0041152 k( 159) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0041152 k( 160) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0041152 k( 161) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0041152 k( 162) = ( 0.1988636 0.1988636 0.1988636), wk = 0.0041152 k( 163) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0041152 k( 164) = ( 0.2102273 0.2102273 0.2102273), wk = 0.0041152 k( 165) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0041152 k( 166) = ( 0.2215909 0.2215909 0.2215909), wk = 0.0041152 k( 167) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0041152 k( 168) = ( 0.2329546 0.2329546 0.2329545), wk = 0.0041152 k( 169) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0041152 k( 170) = ( 0.2443182 0.2443182 0.2443182), wk = 0.0041152 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041152 k( 172) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041152 k( 173) = ( 0.2556818 0.2329545 0.2556818), wk = 0.0041152 k( 174) = ( 0.2613636 0.2159091 0.2613636), wk = 0.0041152 k( 175) = ( 0.2670455 0.1988636 0.2670455), wk = 0.0041152 k( 176) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0041152 k( 177) = ( 0.2784091 0.1647727 0.2784091), wk = 0.0041152 k( 178) = ( 0.2840909 0.1477273 0.2840909), wk = 0.0041152 k( 179) = ( 0.2897727 0.1306818 0.2897727), wk = 0.0041152 k( 180) = ( 0.2954545 0.1136364 0.2954546), wk = 0.0041152 k( 181) = ( 0.3011364 0.0965909 0.3011364), wk = 0.0041152 k( 182) = ( 0.3068182 0.0795454 0.3068182), wk = 0.0041152 k( 183) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0041152 k( 184) = ( 0.3181818 0.0454546 0.3181818), wk = 0.0041152 k( 185) = ( 0.3238636 0.0284091 0.3238636), wk = 0.0041152 k( 186) = ( 0.3295455 0.0113636 0.3295455), wk = 0.0041152 k( 187) = ( 0.3352273 -0.0056818 0.3352273), wk = 0.0041152 k( 188) = ( 0.3409091 -0.0227273 0.3409091), wk = 0.0041152 k( 189) = ( 0.3465909 -0.0397727 0.3465909), wk = 0.0041152 k( 190) = ( 0.3522727 -0.0568182 0.3522727), wk = 0.0041152 k( 191) = ( 0.3579545 -0.0738636 0.3579545), wk = 0.0041152 k( 192) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0041152 k( 193) = ( 0.3693182 -0.1079545 0.3693182), wk = 0.0041152 k( 194) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0041152 k( 195) = ( 0.3806818 -0.1420454 0.3806818), wk = 0.0041152 k( 196) = ( 0.3863636 -0.1590909 0.3863636), wk = 0.0041152 k( 197) = ( 0.3920455 -0.1761364 0.3920455), wk = 0.0041152 k( 198) = ( 0.3977273 -0.1931818 0.3977273), wk = 0.0041152 k( 199) = ( 0.4034091 -0.2102273 0.4034091), wk = 0.0041152 k( 200) = ( 0.4090909 -0.2272727 0.4090909), wk = 0.0041152 k( 201) = ( 0.4147727 -0.2443182 0.4147727), wk = 0.0041152 k( 202) = ( 0.4204545 -0.2613636 0.4204545), wk = 0.0041152 k( 203) = ( 0.4261364 -0.2784091 0.4261364), wk = 0.0041152 k( 204) = ( 0.4318182 -0.2954545 0.4318182), wk = 0.0041152 k( 205) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0041152 k( 206) = ( 0.4431818 -0.3295454 0.4431818), wk = 0.0041152 k( 207) = ( 0.4488636 -0.3465909 0.4488636), wk = 0.0041152 k( 208) = ( 0.4545455 -0.3636364 0.4545455), wk = 0.0041152 k( 209) = ( 0.4602273 -0.3806818 0.4602273), wk = 0.0041152 k( 210) = ( 0.4659091 -0.3977273 0.4659091), wk = 0.0041152 k( 211) = ( 0.4715909 -0.4147727 0.4715909), wk = 0.0041152 k( 212) = ( 0.4772727 -0.4318182 0.4772727), wk = 0.0041152 k( 213) = ( 0.4829545 -0.4488636 0.4829546), wk = 0.0041152 k( 214) = ( 0.4886364 -0.4659091 0.4886364), wk = 0.0041152 k( 215) = ( 0.4943182 -0.4829545 0.4943182), wk = 0.0041152 k( 216) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0041152 k( 217) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041152 k( 218) = ( 0.2403846 0.2403846 0.2596154), wk = 0.0041152 k( 219) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0041152 k( 220) = ( 0.2211539 0.2211538 0.2788462), wk = 0.0041152 k( 221) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0041152 k( 222) = ( 0.2019231 0.2019231 0.2980769), wk = 0.0041152 k( 223) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0041152 k( 224) = ( 0.1826923 0.1826923 0.3173077), wk = 0.0041152 k( 225) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0041152 k( 226) = ( 0.1634615 0.1634615 0.3365385), wk = 0.0041152 k( 227) = ( 0.1538461 0.1538461 0.3461538), wk = 0.0041152 k( 228) = ( 0.1442308 0.1442308 0.3557692), wk = 0.0041152 k( 229) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0041152 k( 230) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0041152 k( 231) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0041152 k( 232) = ( 0.1057692 0.1057692 0.3942308), wk = 0.0041152 k( 233) = ( 0.0961538 0.0961538 0.4038462), wk = 0.0041152 k( 234) = ( 0.0865385 0.0865385 0.4134615), wk = 0.0041152 k( 235) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0041152 k( 236) = ( 0.0673077 0.0673077 0.4326923), wk = 0.0041152 k( 237) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0041152 k( 238) = ( 0.0480769 0.0480769 0.4519231), wk = 0.0041152 k( 239) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0041152 k( 240) = ( 0.0288462 0.0288462 0.4711539), wk = 0.0041152 k( 241) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0041152 k( 242) = ( 0.0096154 0.0096154 0.4903846), wk = 0.0041152 k( 243) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0041152 Dense grid: 124535 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 35529 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 260, 64) NL pseudopotentials 0.31 Mb ( 130, 158) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3459) G-vector shells 0.00 Mb ( 558) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 260, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.31 Mb ( 158, 2, 64) The potential is recalculated from file : ./Pt3O4.save/charge-density.dat Starting wfc are 86 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 7.1 secs Computing kpt #: 9 total cpu time spent up to now is 7.7 secs Computing kpt #: 10 total cpu time spent up to now is 8.4 secs Computing kpt #: 11 total cpu time spent up to now is 9.1 secs Computing kpt #: 12 total cpu time spent up to now is 9.7 secs Computing kpt #: 13 total cpu time spent up to now is 10.4 secs Computing kpt #: 14 total cpu time spent up to now is 11.1 secs Computing kpt #: 15 total cpu time spent up to now is 11.8 secs Computing kpt #: 16 total cpu time spent up to now is 12.5 secs Computing kpt #: 17 total cpu time spent up to now is 13.1 secs Computing kpt #: 18 total cpu time spent up to now is 13.8 secs Computing kpt #: 19 total cpu time spent up to now is 14.5 secs Computing kpt #: 20 total cpu time spent up to now is 15.2 secs Computing kpt #: 21 total cpu time spent up to now is 15.9 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.3 secs Computing kpt #: 24 total cpu time spent up to now is 18.0 secs Computing kpt #: 25 total cpu time spent up to now is 18.7 secs Computing kpt #: 26 total cpu time spent up to now is 19.4 secs Computing kpt #: 27 total cpu time spent up to now is 20.2 secs Computing kpt #: 28 total cpu time spent up to now is 20.9 secs Computing kpt #: 29 total cpu time spent up to now is 21.6 secs Computing kpt #: 30 total cpu time spent up to now is 22.3 secs Computing kpt #: 31 total cpu time spent up to now is 23.1 secs Computing kpt #: 32 total cpu time spent up to now is 23.8 secs Computing kpt #: 33 total cpu time spent up to now is 24.6 secs Computing kpt #: 34 total cpu time spent up to now is 25.3 secs Computing kpt #: 35 total cpu time spent up to now is 26.1 secs Computing kpt #: 36 total cpu time spent up to now is 26.9 secs Computing kpt #: 37 total cpu time spent up to now is 27.6 secs Computing kpt #: 38 total cpu time spent up to now is 28.4 secs Computing kpt #: 39 total cpu time spent up to now is 29.2 secs Computing kpt #: 40 total cpu time spent up to now is 30.0 secs Computing kpt #: 41 total cpu time spent up to now is 30.8 secs Computing kpt #: 42 total cpu time spent up to now is 31.6 secs Computing kpt #: 43 total cpu time spent up to now is 32.4 secs Computing kpt #: 44 total cpu time spent up to now is 33.3 secs Computing kpt #: 45 total cpu time spent up to now is 34.2 secs Computing kpt #: 46 total cpu time spent up to now is 35.1 secs Computing kpt #: 47 total cpu time spent up to now is 36.0 secs Computing kpt #: 48 total cpu time spent up to now is 36.9 secs Computing kpt #: 49 total cpu time spent up to now is 37.8 secs Computing kpt #: 50 total cpu time spent up to now is 38.8 secs Computing kpt #: 51 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 40.9 secs Computing kpt #: 52 total cpu time spent up to now is 41.6 secs Computing kpt #: 53 total cpu time spent up to now is 42.3 secs Computing kpt #: 54 total cpu time spent up to now is 44.3 secs Computing kpt #: 55 total cpu time spent up to now is 45.5 secs Computing kpt #: 56 total cpu time spent up to now is 46.5 secs Computing kpt #: 57 total cpu time spent up to now is 47.4 secs Computing kpt #: 58 total cpu time spent up to now is 48.4 secs Computing kpt #: 59 total cpu time spent up to now is 49.3 secs Computing kpt #: 60 total cpu time spent up to now is 50.2 secs Computing kpt #: 61 total cpu time spent up to now is 51.2 secs Computing kpt #: 62 total cpu time spent up to now is 52.1 secs Computing kpt #: 63 total cpu time spent up to now is 53.0 secs Computing kpt #: 64 total cpu time spent up to now is 53.9 secs Computing kpt #: 65 total cpu time spent up to now is 54.8 secs Computing kpt #: 66 total cpu time spent up to now is 55.7 secs Computing kpt #: 67 total cpu time spent up to now is 56.5 secs Computing kpt #: 68 total cpu time spent up to now is 57.4 secs Computing kpt #: 69 total cpu time spent up to now is 58.2 secs Computing kpt #: 70 total cpu time spent up to now is 59.1 secs Computing kpt #: 71 total cpu time spent up to now is 60.0 secs Computing kpt #: 72 total cpu time spent up to now is 60.9 secs Computing kpt #: 73 total cpu time spent up to now is 61.8 secs Computing kpt #: 74 total cpu time spent up to now is 62.7 secs Computing kpt #: 75 total cpu time spent up to now is 63.6 secs Computing kpt #: 76 total cpu time spent up to now is 64.5 secs Computing kpt #: 77 total cpu time spent up to now is 65.3 secs Computing kpt #: 78 total cpu time spent up to now is 66.2 secs Computing kpt #: 79 total cpu time spent up to now is 67.1 secs Computing kpt #: 80 total cpu time spent up to now is 68.0 secs Computing kpt #: 81 total cpu time spent up to now is 68.9 secs Computing kpt #: 82 total cpu time spent up to now is 69.8 secs Computing kpt #: 83 total cpu time spent up to now is 70.7 secs Computing kpt #: 84 total cpu time spent up to now is 71.6 secs Computing kpt #: 85 total cpu time spent up to now is 72.4 secs Computing kpt #: 86 total cpu time spent up to now is 73.3 secs Computing kpt #: 87 total cpu time spent up to now is 74.2 secs Computing kpt #: 88 total cpu time spent up to now is 75.1 secs Computing kpt #: 89 total cpu time spent up to now is 76.0 secs Computing kpt #: 90 total cpu time spent up to now is 76.9 secs Computing kpt #: 91 total cpu time spent up to now is 77.8 secs Computing kpt #: 92 total cpu time spent up to now is 78.6 secs Computing kpt #: 93 total cpu time spent up to now is 79.5 secs Computing kpt #: 94 total cpu time spent up to now is 80.4 secs Computing kpt #: 95 total cpu time spent up to now is 81.2 secs Computing kpt #: 96 total cpu time spent up to now is 82.0 secs Computing kpt #: 97 total cpu time spent up to now is 82.8 secs Computing kpt #: 98 total cpu time spent up to now is 83.6 secs Computing kpt #: 99 total cpu time spent up to now is 84.3 secs Computing kpt #: 100 total cpu time spent up to now is 85.0 secs Computing kpt #: 101 total cpu time spent up to now is 85.7 secs Computing kpt #: 102 total cpu time spent up to now is 86.4 secs Computing kpt #: 103 total cpu time spent up to now is 87.1 secs Computing kpt #: 104 total cpu time spent up to now is 87.8 secs Computing kpt #: 105 total cpu time spent up to now is 88.5 secs Computing kpt #: 106 total cpu time spent up to now is 89.2 secs Computing kpt #: 107 total cpu time spent up to now is 89.9 secs Computing kpt #: 108 total cpu time spent up to now is 90.6 secs Computing kpt #: 109 total cpu time spent up to now is 91.3 secs Computing kpt #: 110 total cpu time spent up to now is 92.0 secs Computing kpt #: 111 total cpu time spent up to now is 92.6 secs Computing kpt #: 112 total cpu time spent up to now is 93.3 secs Computing kpt #: 113 total cpu time spent up to now is 94.0 secs Computing kpt #: 114 total cpu time spent up to now is 94.7 secs Computing kpt #: 115 total cpu time spent up to now is 95.3 secs Computing kpt #: 116 total cpu time spent up to now is 96.0 secs Computing kpt #: 117 total cpu time spent up to now is 96.7 secs Computing kpt #: 118 total cpu time spent up to now is 97.3 secs Computing kpt #: 119 total cpu time spent up to now is 98.0 secs Computing kpt #: 120 total cpu time spent up to now is 98.7 secs Computing kpt #: 121 total cpu time spent up to now is 99.3 secs Computing kpt #: 122 total cpu time spent up to now is 100.0 secs Computing kpt #: 123 total cpu time spent up to now is 100.7 secs Computing kpt #: 124 total cpu time spent up to now is 101.3 secs Computing kpt #: 125 total cpu time spent up to now is 102.0 secs Computing kpt #: 126 total cpu time spent up to now is 102.6 secs Computing kpt #: 127 total cpu time spent up to now is 103.2 secs Computing kpt #: 128 total cpu time spent up to now is 103.9 secs Computing kpt #: 129 total cpu time spent up to now is 104.6 secs Computing kpt #: 130 total cpu time spent up to now is 105.2 secs Computing kpt #: 131 total cpu time spent up to now is 106.1 secs Computing kpt #: 132 total cpu time spent up to now is 107.0 secs Computing kpt #: 133 total cpu time spent up to now is 107.7 secs Computing kpt #: 134 total cpu time spent up to now is 108.4 secs Computing kpt #: 135 total cpu time spent up to now is 109.0 secs Computing kpt #: 136 total cpu time spent up to now is 109.7 secs Computing kpt #: 137 total cpu time spent up to now is 110.4 secs Computing kpt #: 138 total cpu time spent up to now is 111.1 secs Computing kpt #: 139 total cpu time spent up to now is 111.7 secs Computing kpt #: 140 total cpu time spent up to now is 112.4 secs Computing kpt #: 141 total cpu time spent up to now is 113.1 secs Computing kpt #: 142 total cpu time spent up to now is 113.7 secs Computing kpt #: 143 total cpu time spent up to now is 114.4 secs Computing kpt #: 144 total cpu time spent up to now is 115.1 secs Computing kpt #: 145 total cpu time spent up to now is 115.8 secs Computing kpt #: 146 total cpu time spent up to now is 116.4 secs Computing kpt #: 147 total cpu time spent up to now is 117.1 secs Computing kpt #: 148 total cpu time spent up to now is 117.8 secs Computing kpt #: 149 total cpu time spent up to now is 118.5 secs Computing kpt #: 150 total cpu time spent up to now is 119.2 secs Computing kpt #: 151 total cpu time spent up to now is 119.8 secs Computing kpt #: 152 total cpu time spent up to now is 120.5 secs Computing kpt #: 153 total cpu time spent up to now is 121.2 secs Computing kpt #: 154 total cpu time spent up to now is 121.9 secs Computing kpt #: 155 total cpu time spent up to now is 122.6 secs Computing kpt #: 156 total cpu time spent up to now is 123.3 secs Computing kpt #: 157 total cpu time spent up to now is 124.1 secs Computing kpt #: 158 total cpu time spent up to now is 124.8 secs Computing kpt #: 159 total cpu time spent up to now is 125.6 secs Computing kpt #: 160 total cpu time spent up to now is 126.4 secs Computing kpt #: 161 total cpu time spent up to now is 127.2 secs Computing kpt #: 162 total cpu time spent up to now is 127.9 secs Computing kpt #: 163 total cpu time spent up to now is 128.7 secs Computing kpt #: 164 total cpu time spent up to now is 129.6 secs Computing kpt #: 165 total cpu time spent up to now is 130.5 secs Computing kpt #: 166 total cpu time spent up to now is 131.4 secs Computing kpt #: 167 total cpu time spent up to now is 132.2 secs Computing kpt #: 168 total cpu time spent up to now is 133.1 secs Computing kpt #: 169 total cpu time spent up to now is 134.0 secs Computing kpt #: 170 total cpu time spent up to now is 135.0 secs Computing kpt #: 171 total cpu time spent up to now is 136.0 secs Computing kpt #: 172 total cpu time spent up to now is 136.9 secs Computing kpt #: 173 total cpu time spent up to now is 138.7 secs Computing kpt #: 174 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 140.8 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.9 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 145.0 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.1 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.3 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.4 secs Computing kpt #: 180 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 153.5 secs Computing kpt #: 181 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 155.7 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 157.9 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 160.0 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 162.2 secs Computing kpt #: 185 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 164.3 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 166.5 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 168.6 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 170.8 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 172.9 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.1 secs Computing kpt #: 191 total cpu time spent up to now is 176.8 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.0 secs Computing kpt #: 193 total cpu time spent up to now is 180.5 secs Computing kpt #: 194 total cpu time spent up to now is 181.7 secs Computing kpt #: 195 total cpu time spent up to now is 182.8 secs Computing kpt #: 196 total cpu time spent up to now is 183.9 secs Computing kpt #: 197 total cpu time spent up to now is 185.0 secs Computing kpt #: 198 total cpu time spent up to now is 186.0 secs Computing kpt #: 199 total cpu time spent up to now is 186.8 secs Computing kpt #: 200 total cpu time spent up to now is 187.6 secs Computing kpt #: 201 total cpu time spent up to now is 188.6 secs Computing kpt #: 202 total cpu time spent up to now is 189.6 secs Computing kpt #: 203 total cpu time spent up to now is 190.5 secs Computing kpt #: 204 total cpu time spent up to now is 191.7 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 193.8 secs Computing kpt #: 206 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 195.8 secs Computing kpt #: 207 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 197.9 secs Computing kpt #: 208 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.0 secs Computing kpt #: 209 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 202.1 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 204.2 secs Computing kpt #: 211 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 206.3 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 208.4 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 210.4 secs Computing kpt #: 214 total cpu time spent up to now is 211.5 secs Computing kpt #: 215 total cpu time spent up to now is 212.3 secs Computing kpt #: 216 total cpu time spent up to now is 213.0 secs Computing kpt #: 217 total cpu time spent up to now is 214.0 secs Computing kpt #: 218 total cpu time spent up to now is 215.2 secs Computing kpt #: 219 total cpu time spent up to now is 216.1 secs Computing kpt #: 220 total cpu time spent up to now is 217.3 secs Computing kpt #: 221 total cpu time spent up to now is 218.2 secs Computing kpt #: 222 total cpu time spent up to now is 219.2 secs Computing kpt #: 223 total cpu time spent up to now is 220.3 secs Computing kpt #: 224 total cpu time spent up to now is 221.2 secs Computing kpt #: 225 total cpu time spent up to now is 222.1 secs Computing kpt #: 226 total cpu time spent up to now is 223.0 secs Computing kpt #: 227 total cpu time spent up to now is 223.9 secs Computing kpt #: 228 total cpu time spent up to now is 224.8 secs Computing kpt #: 229 total cpu time spent up to now is 225.7 secs Computing kpt #: 230 total cpu time spent up to now is 226.6 secs Computing kpt #: 231 total cpu time spent up to now is 227.5 secs Computing kpt #: 232 total cpu time spent up to now is 228.4 secs Computing kpt #: 233 total cpu time spent up to now is 229.3 secs Computing kpt #: 234 total cpu time spent up to now is 230.1 secs Computing kpt #: 235 total cpu time spent up to now is 231.0 secs Computing kpt #: 236 total cpu time spent up to now is 231.9 secs Computing kpt #: 237 total cpu time spent up to now is 232.8 secs Computing kpt #: 238 total cpu time spent up to now is 233.7 secs Computing kpt #: 239 total cpu time spent up to now is 234.6 secs Computing kpt #: 240 total cpu time spent up to now is 235.5 secs Computing kpt #: 241 total cpu time spent up to now is 236.3 secs Computing kpt #: 242 total cpu time spent up to now is 237.2 secs Computing kpt #: 243 total cpu time spent up to now is 238.1 secs ethr = 1.85E-08, avg # of iterations = 32.2 total cpu time spent up to now is 238.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4417 PWs) bands (ev): -11.5341 -11.5341 -10.9923 -10.9923 -10.9914 -10.9914 -10.9909 -10.9909 1.8094 1.8094 1.8096 1.8096 2.0976 2.0976 2.0978 2.0978 2.2113 2.2113 2.2428 2.2428 2.7251 2.7251 2.7669 2.7669 2.7896 2.7896 2.7898 2.7898 2.7980 2.7980 2.7981 2.7981 3.5529 3.5529 3.9469 3.9469 3.9471 3.9471 4.0375 4.0375 4.0377 4.0377 4.1389 4.1389 4.1973 4.1973 4.1975 4.1975 4.2391 4.2391 4.2391 4.2391 4.5082 4.5082 4.5084 4.5084 4.7486 4.7486 4.7608 4.7608 4.8408 4.8408 5.2818 5.2818 k = 0.0098-0.0069 0.0120 ( 4417 PWs) bands (ev): -11.5337 -11.5337 -10.9924 -10.9924 -10.9914 -10.9914 -10.9909 -10.9909 1.8065 1.8065 1.8091 1.8091 2.0947 2.0947 2.0972 2.0972 2.2093 2.2093 2.2414 2.2414 2.7266 2.7266 2.7644 2.7644 2.7697 2.7697 2.7896 2.7896 2.8019 2.8019 2.8160 2.8160 3.5530 3.5530 3.9441 3.9441 3.9458 3.9458 4.0320 4.0320 4.0325 4.0325 4.1382 4.1382 4.1944 4.1944 4.1988 4.1988 4.2446 4.2446 4.2479 4.2479 4.5086 4.5086 4.5133 4.5133 4.7573 4.7573 4.7586 4.7586 4.8458 4.8458 5.2815 5.2815 k = 0.0196-0.0139 0.0240 ( 4441 PWs) bands (ev): -11.5327 -11.5327 -10.9928 -10.9928 -10.9918 -10.9918 -10.9904 -10.9904 1.7978 1.7978 1.8078 1.8078 2.0860 2.0860 2.0955 2.0955 2.2037 2.2037 2.2372 2.2372 2.7300 2.7300 2.7450 2.7450 2.7600 2.7600 2.7865 2.7865 2.8132 2.8132 2.8354 2.8354 3.5529 3.5529 3.9361 3.9361 3.9424 3.9424 4.0181 4.0181 4.0201 4.0201 4.1281 4.1281 4.1917 4.1917 4.2019 4.2019 4.2615 4.2615 4.2721 4.2721 4.5093 4.5093 4.5268 4.5268 4.7539 4.7539 4.7826 4.7826 4.8589 4.8589 5.2804 5.2804 k = 0.0294-0.0208 0.0360 ( 4465 PWs) bands (ev): -11.5311 -11.5311 -10.9935 -10.9935 -10.9926 -10.9926 -10.9893 -10.9893 1.7836 1.7836 1.8050 1.8050 2.0718 2.0718 2.0923 2.0923 2.1951 2.1951 2.2308 2.2308 2.7149 2.7149 2.7388 2.7388 2.7562 2.7562 2.7809 2.7809 2.8286 2.8286 2.8532 2.8532 3.5518 3.5518 3.9243 3.9243 3.9369 3.9369 4.0002 4.0002 4.0062 4.0062 4.1012 4.1012 4.1988 4.1988 4.2056 4.2056 4.2880 4.2880 4.3069 4.3069 4.5102 4.5102 4.5460 4.5460 4.7497 4.7497 4.8222 4.8222 4.8774 4.8774 5.2788 5.2788 k = 0.0392-0.0277 0.0480 ( 4453 PWs) bands (ev): -11.5288 -11.5288 -10.9947 -10.9947 -10.9937 -10.9937 -10.9877 -10.9877 1.7641 1.7641 1.7999 1.7999 2.0524 2.0524 2.0871 2.0871 2.1850 2.1850 2.2230 2.2230 2.6868 2.6868 2.7443 2.7443 2.7528 2.7528 2.7746 2.7746 2.8462 2.8462 2.8703 2.8703 3.5485 3.5485 3.9109 3.9109 3.9300 3.9300 3.9811 3.9811 3.9937 3.9937 4.0649 4.0649 4.2096 4.2096 4.2133 4.2133 4.3209 4.3209 4.3482 4.3482 4.5110 4.5110 4.5692 4.5692 4.7480 4.7480 4.8729 4.8729 4.8993 4.8993 5.2767 5.2767 k = 0.0490-0.0347 0.0600 ( 4449 PWs) bands (ev): -11.5258 -11.5258 -10.9962 -10.9962 -10.9952 -10.9952 -10.9857 -10.9857 1.7399 1.7399 1.7913 1.7913 2.0282 2.0282 2.0792 2.0792 2.1752 2.1752 2.2145 2.2145 2.6574 2.6574 2.7475 2.7475 2.7476 2.7476 2.7700 2.7700 2.8649 2.8649 2.8883 2.8883 3.5421 3.5421 3.8975 3.8975 3.9220 3.9220 3.9618 3.9618 3.9799 3.9799 4.0310 4.0310 4.2132 4.2132 4.2327 4.2327 4.3576 4.3576 4.3934 4.3934 4.5118 4.5118 4.5954 4.5954 4.7501 4.7501 4.9235 4.9235 4.9322 4.9322 5.2743 5.2743 k = 0.0588-0.0416 0.0720 ( 4449 PWs) bands (ev): -11.5222 -11.5222 -10.9980 -10.9980 -10.9969 -10.9969 -10.9831 -10.9831 1.7112 1.7112 1.7781 1.7781 1.9996 1.9996 2.0681 2.0681 2.1675 2.1675 2.2061 2.2061 2.6274 2.6274 2.7392 2.7392 2.7457 2.7457 2.7688 2.7688 2.8839 2.8839 2.9088 2.9088 3.5318 3.5318 3.8855 3.8855 3.9132 3.9132 3.9428 3.9428 3.9522 3.9522 4.0172 4.0172 4.2159 4.2159 4.2557 4.2557 4.3964 4.3964 4.4410 4.4410 4.5126 4.5126 4.6246 4.6246 4.7561 4.7561 4.9494 4.9494 4.9976 4.9976 5.2720 5.2720 k = 0.0686-0.0485 0.0841 ( 4453 PWs) bands (ev): -11.5180 -11.5180 -11.0001 -11.0001 -10.9990 -10.9990 -10.9801 -10.9801 1.6785 1.6785 1.7590 1.7590 1.9672 1.9672 2.0533 2.0533 2.1635 2.1635 2.1982 2.1982 2.5972 2.5972 2.7286 2.7286 2.7375 2.7375 2.7699 2.7699 2.9023 2.9023 2.9328 2.9328 3.5178 3.5178 3.8750 3.8750 3.9012 3.9012 3.9155 3.9155 3.9251 3.9251 4.0236 4.0236 4.2171 4.2171 4.2821 4.2821 4.4365 4.4365 4.4895 4.4895 4.5141 4.5141 4.6565 4.6565 4.7660 4.7660 4.9766 4.9766 5.0678 5.0678 5.2700 5.2700 k = 0.0784-0.0555 0.0961 ( 4445 PWs) bands (ev): -11.5131 -11.5131 -11.0025 -11.0025 -11.0014 -11.0014 -10.9767 -10.9767 1.6421 1.6421 1.7334 1.7334 1.9319 1.9319 2.0349 2.0349 2.1637 2.1637 2.1912 2.1912 2.5670 2.5670 2.7175 2.7175 2.7226 2.7226 2.7721 2.7721 2.9190 2.9190 2.9606 2.9606 3.5011 3.5011 3.8648 3.8648 3.8680 3.8680 3.8985 3.8985 3.9104 3.9104 4.0412 4.0412 4.2166 4.2166 4.3113 4.3113 4.4771 4.4771 4.5146 4.5146 4.5409 4.5409 4.6910 4.6910 4.7793 4.7793 5.0050 5.0050 5.1415 5.1415 5.2687 5.2687 k = 0.0882-0.0624 0.1081 ( 4445 PWs) bands (ev): -11.5077 -11.5077 -11.0052 -11.0052 -11.0040 -11.0040 -10.9729 -10.9729 1.6023 1.6023 1.7009 1.7009 1.8945 1.8945 2.0130 2.0130 2.1682 2.1682 2.1849 2.1849 2.5370 2.5370 2.7015 2.7015 2.7067 2.7067 2.7747 2.7747 2.9327 2.9327 2.9917 2.9917 3.4827 3.4827 3.8292 3.8292 3.8524 3.8524 3.8893 3.8893 3.9010 3.9010 4.0666 4.0666 4.2141 4.2141 4.3431 4.3431 4.5180 4.5180 4.5185 4.5185 4.5904 4.5904 4.7279 4.7279 4.7953 4.7953 5.0342 5.0342 5.2181 5.2181 5.2686 5.2686 k = 0.0980-0.0693 0.1201 ( 4453 PWs) bands (ev): -11.5016 -11.5016 -11.0082 -11.0082 -11.0069 -11.0069 -10.9686 -10.9686 1.5596 1.5596 1.6619 1.6619 1.8559 1.8559 1.9880 1.9880 2.1762 2.1762 2.1790 2.1790 2.5069 2.5069 2.6753 2.6753 2.6973 2.6973 2.7775 2.7775 2.9420 2.9420 3.0254 3.0254 3.4641 3.4641 3.7939 3.7939 3.8369 3.8369 3.8813 3.8813 3.8979 3.8979 4.0979 4.0979 4.2094 4.2094 4.3772 4.3772 4.5240 4.5240 4.5589 4.5589 4.6400 4.6400 4.7668 4.7668 4.8135 4.8135 5.0642 5.0642 5.2701 5.2701 5.2970 5.2970 k = 0.1078-0.0763 0.1321 ( 4453 PWs) bands (ev): -11.4951 -11.4951 -11.0115 -11.0115 -11.0101 -11.0101 -10.9640 -10.9640 1.5141 1.5141 1.6168 1.6168 1.8167 1.8167 1.9603 1.9603 2.1733 2.1733 2.1863 2.1863 2.4767 2.4767 2.6455 2.6455 2.6897 2.6897 2.7805 2.7805 2.9459 2.9459 3.0610 3.0610 3.4461 3.4461 3.7639 3.7639 3.8192 3.8192 3.8744 3.8744 3.8998 3.8998 4.1339 4.1339 4.2026 4.2026 4.4132 4.4132 4.5314 4.5314 4.5996 4.5996 4.6892 4.6892 4.8074 4.8074 4.8332 4.8332 5.0949 5.0949 5.2737 5.2737 5.3779 5.3779 k = 0.1176-0.0832 0.1441 ( 4449 PWs) bands (ev): -11.4879 -11.4879 -11.0150 -11.0150 -11.0135 -11.0135 -10.9590 -10.9590 1.4661 1.4661 1.5665 1.5665 1.7773 1.7773 1.9302 1.9302 2.1674 2.1674 2.1972 2.1972 2.4459 2.4459 2.6135 2.6135 2.6846 2.6846 2.7840 2.7840 2.9434 2.9434 3.0978 3.0978 3.4293 3.4293 3.7405 3.7405 3.8006 3.8006 3.8691 3.8691 3.9051 3.9051 4.1736 4.1736 4.1939 4.1939 4.4510 4.4510 4.5410 4.5410 4.6402 4.6402 4.7375 4.7375 4.8494 4.8494 4.8539 4.8539 5.1260 5.1260 5.2801 5.2801 5.4604 5.4604 k = 0.1275-0.0901 0.1561 ( 4441 PWs) bands (ev): -11.4803 -11.4803 -11.0188 -11.0188 -11.0172 -11.0172 -10.9536 -10.9536 1.4160 1.4160 1.5120 1.5120 1.7378 1.7378 1.8981 1.8981 2.1612 2.1612 2.2073 2.2073 2.4139 2.4139 2.5807 2.5807 2.6819 2.6819 2.7889 2.7889 2.9343 2.9343 3.1352 3.1352 3.4133 3.4133 3.7248 3.7248 3.7820 3.7820 3.8657 3.8657 3.9127 3.9127 4.1837 4.1837 4.2161 4.2161 4.4902 4.4902 4.5524 4.5524 4.6807 4.6807 4.7849 4.7849 4.8751 4.8751 4.8924 4.8924 5.1575 5.1575 5.2897 5.2897 5.5444 5.5444 k = 0.1373-0.0971 0.1681 ( 4449 PWs) bands (ev): -11.4721 -11.4721 -11.0228 -11.0228 -11.0210 -11.0210 -10.9479 -10.9479 1.3638 1.3638 1.4542 1.4542 1.6984 1.6984 1.8643 1.8643 2.1543 2.1543 2.2150 2.2150 2.3801 2.3801 2.5488 2.5488 2.6812 2.6812 2.7962 2.7962 2.9192 2.9192 3.1725 3.1725 3.3975 3.3975 3.7170 3.7170 3.7638 3.7638 3.8651 3.8651 3.9221 3.9221 4.1723 4.1723 4.2607 4.2607 4.5308 4.5308 4.5656 4.5656 4.7210 4.7210 4.8312 4.8312 4.8964 4.8964 4.9362 4.9362 5.1891 5.1891 5.3030 5.3030 5.6296 5.6296 k = 0.1471-0.1040 0.1801 ( 4457 PWs) bands (ev): -11.4635 -11.4635 -11.0270 -11.0270 -11.0251 -11.0251 -10.9418 -10.9418 1.3100 1.3100 1.3937 1.3937 1.6592 1.6592 1.8290 1.8290 2.1464 2.1464 2.2193 2.2193 2.3442 2.3442 2.5190 2.5190 2.6813 2.6813 2.8069 2.8069 2.9001 2.9001 3.2089 3.2089 3.3813 3.3813 3.7164 3.7164 3.7463 3.7463 3.8681 3.8681 3.9328 3.9328 4.1600 4.1600 4.3069 4.3069 4.5725 4.5725 4.5802 4.5802 4.7612 4.7612 4.8762 4.8762 4.9178 4.9178 4.9805 4.9805 5.2206 5.2206 5.3204 5.3204 5.7160 5.7160 k = 0.1569-0.1109 0.1921 ( 4457 PWs) bands (ev): -11.4545 -11.4545 -11.0314 -11.0314 -11.0294 -11.0294 -10.9354 -10.9354 1.2547 1.2547 1.3312 1.3312 1.6201 1.6201 1.7924 1.7924 2.1369 2.1369 2.2195 2.2195 2.3062 2.3062 2.4921 2.4921 2.6806 2.6806 2.8188 2.8188 2.8822 2.8822 3.2438 3.2438 3.3647 3.3647 3.7211 3.7211 3.7297 3.7297 3.8761 3.8761 3.9451 3.9451 4.1472 4.1472 4.3542 4.3542 4.5958 4.5958 4.6151 4.6151 4.8014 4.8014 4.9198 4.9198 4.9391 4.9391 5.0250 5.0250 5.2519 5.2519 5.3419 5.3419 5.8035 5.8035 k = 0.1667-0.1179 0.2041 ( 4433 PWs) bands (ev): -11.4451 -11.4451 -11.0360 -11.0360 -11.0338 -11.0338 -10.9288 -10.9288 1.1982 1.1982 1.2673 1.2673 1.5812 1.5812 1.7548 1.7548 2.1251 2.1251 2.2151 2.2151 2.2671 2.2671 2.4684 2.4684 2.6778 2.6778 2.8169 2.8169 2.8829 2.8829 3.2763 3.2763 3.3479 3.3479 3.7142 3.7142 3.7287 3.7287 3.8905 3.8905 3.9589 3.9589 4.1343 4.1343 4.4022 4.4022 4.6123 4.6123 4.6587 4.6587 4.8415 4.8415 4.9572 4.9572 4.9654 4.9654 5.0695 5.0695 5.2830 5.2830 5.3675 5.3675 5.8919 5.8919 k = 0.1765-0.1248 0.2161 ( 4449 PWs) bands (ev): -11.4353 -11.4353 -11.0407 -11.0407 -11.0384 -11.0384 -10.9219 -10.9219 1.1407 1.1407 1.2025 1.2025 1.5425 1.5425 1.7165 1.7165 2.1093 2.1093 2.2063 2.2063 2.2291 2.2291 2.4478 2.4478 2.6721 2.6721 2.7944 2.7944 2.9105 2.9105 3.3057 3.3057 3.3313 3.3313 3.6997 3.6997 3.7367 3.7367 3.9120 3.9120 3.9745 3.9745 4.1218 4.1218 4.4506 4.4506 4.6292 4.6292 4.7031 4.7031 4.8817 4.8817 4.9792 4.9792 5.0058 5.0058 5.1139 5.1139 5.3140 5.3140 5.3967 5.3967 5.9812 5.9812 k = 0.1863-0.1317 0.2281 ( 4441 PWs) bands (ev): -11.4251 -11.4251 -11.0456 -11.0456 -11.0432 -11.0432 -10.9147 -10.9147 1.0823 1.0823 1.1371 1.1371 1.5042 1.5042 1.6775 1.6775 2.0868 2.0868 2.1935 2.1935 2.1953 2.1953 2.4299 2.4299 2.6636 2.6636 2.7648 2.7648 2.9518 2.9518 3.3154 3.3154 3.3313 3.3313 3.6864 3.6864 3.7437 3.7437 3.9409 3.9409 3.9917 3.9917 4.1106 4.1106 4.4991 4.4991 4.6464 4.6464 4.7482 4.7482 4.9219 4.9219 4.9998 4.9998 5.0468 5.0468 5.1579 5.1579 5.3452 5.3452 5.4287 5.4287 6.0713 6.0713 k = 0.1961-0.1386 0.2401 ( 4441 PWs) bands (ev): -11.4146 -11.4146 -11.0506 -11.0506 -11.0480 -11.0480 -10.9074 -10.9074 1.0233 1.0233 1.0714 1.0714 1.4664 1.4664 1.6381 1.6381 2.0557 2.0557 2.1684 2.1684 2.1771 2.1771 2.4143 2.4143 2.6524 2.6524 2.7333 2.7333 3.0015 3.0015 3.3007 3.3007 3.3525 3.3525 3.6740 3.6740 3.7495 3.7495 3.9764 3.9764 4.0090 4.0090 4.1027 4.1027 4.5474 4.5474 4.6637 4.6637 4.7939 4.7939 4.9623 4.9623 5.0202 5.0202 5.0874 5.0874 5.2014 5.2014 5.3768 5.3768 5.4630 5.4630 6.1623 6.1623 k = 0.2059-0.1456 0.2522 ( 4441 PWs) bands (ev): -11.4039 -11.4039 -11.0557 -11.0557 -11.0529 -11.0529 -10.8999 -10.8999 0.9640 0.9640 1.0058 1.0058 1.4290 1.4290 1.5983 1.5983 2.0166 2.0166 2.1483 2.1483 2.1576 2.1576 2.4006 2.4006 2.6387 2.6387 2.7019 2.7019 3.0574 3.0574 3.2875 3.2875 3.3691 3.3691 3.6625 3.6625 3.7543 3.7543 4.0170 4.0170 4.0223 4.0223 4.1029 4.1029 4.5952 4.5952 4.6810 4.6810 4.8403 4.8403 5.0029 5.0029 5.0405 5.0405 5.1275 5.1275 5.2443 5.2443 5.4089 5.4089 5.4987 5.4987 6.2540 6.2540 k = 0.2157-0.1525 0.2642 ( 4441 PWs) bands (ev): -11.3930 -11.3930 -11.0608 -11.0608 -11.0580 -11.0580 -10.8922 -10.8922 0.9045 0.9045 0.9406 0.9406 1.3921 1.3921 1.5584 1.5584 1.9724 1.9724 2.1327 2.1327 2.1354 2.1354 2.3886 2.3886 2.6224 2.6224 2.6718 2.6718 3.1182 3.1182 3.2758 3.2758 3.3812 3.3812 3.6516 3.6516 3.7585 3.7585 4.0255 4.0255 4.0617 4.0617 4.1174 4.1174 4.6424 4.6424 4.6981 4.6981 4.8871 4.8871 5.0438 5.0438 5.0607 5.0607 5.1674 5.1674 5.2866 5.2866 5.4414 5.4414 5.5356 5.5356 6.3465 6.3465 k = 0.2255-0.1594 0.2762 ( 4453 PWs) bands (ev): -11.3818 -11.3818 -11.0661 -11.0661 -11.0630 -11.0630 -10.8844 -10.8844 0.8450 0.8450 0.8758 0.8758 1.3559 1.3559 1.5185 1.5185 1.9256 1.9256 2.1109 2.1109 2.1193 2.1193 2.3778 2.3778 2.6034 2.6034 2.6439 2.6439 3.1829 3.1829 3.2659 3.2659 3.3892 3.3892 3.6411 3.6411 3.7627 3.7627 4.0197 4.0197 4.1091 4.1091 4.1452 4.1452 4.6889 4.6889 4.7151 4.7151 4.9342 4.9342 5.0809 5.0809 5.0852 5.0852 5.2072 5.2072 5.3281 5.3281 5.4744 5.4744 5.5731 5.5731 6.4397 6.4397 k = 0.2353-0.1664 0.2882 ( 4445 PWs) bands (ev): -11.3705 -11.3705 -11.0713 -11.0713 -11.0682 -11.0682 -10.8764 -10.8764 0.7857 0.7857 0.8117 0.8117 1.3204 1.3204 1.4787 1.4787 1.8778 1.8778 2.0845 2.0845 2.1072 2.1072 2.3681 2.3681 2.5817 2.5817 2.6187 2.6187 3.2500 3.2500 3.2582 3.2582 3.3936 3.3936 3.6308 3.6308 3.7674 3.7674 4.0094 4.0094 4.1586 4.1586 4.1814 4.1814 4.7319 4.7319 4.7346 4.7346 4.9814 4.9814 5.1010 5.1010 5.1270 5.1270 5.2468 5.2468 5.3687 5.3687 5.5076 5.5076 5.6109 5.6109 6.5338 6.5338 k = 0.2451-0.1733 0.3002 ( 4461 PWs) bands (ev): -11.3591 -11.3591 -11.0766 -11.0766 -11.0733 -11.0733 -10.8685 -10.8685 0.7269 0.7269 0.7486 0.7486 1.2857 1.2857 1.4391 1.4391 1.8298 1.8298 2.0567 2.0567 2.0955 2.0955 2.3594 2.3594 2.5580 2.5580 2.5959 2.5959 3.2508 3.2508 3.3205 3.3205 3.3951 3.3951 3.6205 3.6205 3.7728 3.7728 3.9972 3.9972 4.2091 4.2091 4.2227 4.2227 4.7488 4.7488 4.7795 4.7795 5.0286 5.0286 5.1209 5.1209 5.1695 5.1695 5.2865 5.2865 5.4084 5.4084 5.5410 5.5410 5.6488 5.6488 6.6288 6.6288 k = 0.2549-0.1802 0.3122 ( 4465 PWs) bands (ev): -11.3477 -11.3477 -11.0819 -11.0819 -11.0784 -11.0784 -10.8604 -10.8604 0.6686 0.6686 0.6866 0.6866 1.2518 1.2518 1.3997 1.3997 1.7823 1.7823 2.0276 2.0276 2.0842 2.0842 2.3515 2.3515 2.5337 2.5337 2.5746 2.5746 3.2458 3.2458 3.3914 3.3914 3.3943 3.3943 3.6103 3.6103 3.7797 3.7797 3.9844 3.9844 4.2602 4.2602 4.2675 4.2675 4.7659 4.7659 4.8235 4.8235 5.0756 5.0756 5.1406 5.1406 5.2128 5.2128 5.3261 5.3261 5.4471 5.4471 5.5745 5.5745 5.6866 5.6866 6.7246 6.7246 k = 0.2647-0.1872 0.3242 ( 4449 PWs) bands (ev): -11.3362 -11.3362 -11.0872 -11.0872 -11.0835 -11.0835 -10.8524 -10.8524 0.6111 0.6111 0.6258 0.6258 1.2187 1.2187 1.3608 1.3608 1.7356 1.7356 1.9976 1.9976 2.0729 2.0729 2.3443 2.3443 2.5097 2.5097 2.5541 2.5541 3.2421 3.2421 3.3917 3.3917 3.4620 3.4620 3.6002 3.6002 3.7888 3.7888 3.9714 3.9714 4.3112 4.3112 4.3145 4.3145 4.7833 4.7833 4.8666 4.8666 5.1222 5.1222 5.1599 5.1599 5.2570 5.2570 5.3656 5.3656 5.4848 5.4848 5.6079 5.6079 5.7241 5.7241 6.8215 6.8215 k = 0.2745-0.1941 0.3362 ( 4453 PWs) bands (ev): -11.3247 -11.3247 -11.0924 -11.0924 -11.0886 -11.0886 -10.8444 -10.8444 0.5546 0.5546 0.5664 0.5664 1.1866 1.1866 1.3223 1.3223 1.6901 1.6901 1.9670 1.9670 2.0616 2.0616 2.3377 2.3377 2.4865 2.4865 2.5341 2.5341 3.2398 3.2398 3.3878 3.3878 3.5305 3.5305 3.5902 3.5902 3.8016 3.8016 3.9585 3.9585 4.3616 4.3616 4.3625 4.3625 4.8014 4.8014 4.9089 4.9089 5.1682 5.1682 5.1787 5.1787 5.3021 5.3021 5.4049 5.4049 5.5214 5.5214 5.6411 5.6411 5.7611 5.7611 6.9194 6.9194 k = 0.2843-0.2010 0.3482 ( 4453 PWs) bands (ev): -11.3133 -11.3133 -11.0976 -11.0976 -11.0936 -11.0936 -10.8364 -10.8364 0.4992 0.4992 0.5086 0.5086 1.1555 1.1555 1.2844 1.2844 1.6459 1.6459 1.9361 1.9361 2.0504 2.0504 2.3315 2.3315 2.4644 2.4644 2.5143 2.5143 3.2386 3.2386 3.3830 3.3830 3.5805 3.5805 3.5936 3.5936 3.8209 3.8209 3.9458 3.9458 4.4106 4.4106 4.4109 4.4109 4.8205 4.8205 4.9504 4.9504 5.1971 5.1971 5.2137 5.2137 5.3480 5.3480 5.4441 5.4441 5.5569 5.5569 5.6739 5.6739 5.7976 5.7976 7.0185 7.0185 k = 0.2941-0.2080 0.3602 ( 4461 PWs) bands (ev): -11.3020 -11.3020 -11.1027 -11.1027 -11.0986 -11.0986 -10.8285 -10.8285 0.4451 0.4451 0.4524 0.4524 1.1254 1.1254 1.2472 1.2472 1.6033 1.6033 1.9052 1.9052 2.0391 2.0391 2.3258 2.3258 2.4435 2.4435 2.4948 2.4948 3.2384 3.2384 3.3775 3.3775 3.5711 3.5711 3.6469 3.6469 3.8506 3.8506 3.9336 3.9336 4.4577 4.4577 4.4587 4.4587 4.8412 4.8412 4.9910 4.9910 5.2149 5.2149 5.2586 5.2586 5.3946 5.3946 5.4828 5.4828 5.5913 5.5913 5.7064 5.7064 5.8335 5.8335 7.1190 7.1190 k = 0.3039-0.2149 0.3722 ( 4453 PWs) bands (ev): -11.2909 -11.2909 -11.1077 -11.1077 -11.1034 -11.1034 -10.8208 -10.8208 0.3924 0.3924 0.3980 0.3980 1.0965 1.0965 1.2108 1.2108 1.5624 1.5624 1.8745 1.8745 2.0278 2.0278 2.3205 2.3205 2.4239 2.4239 2.4756 2.4756 3.2391 3.2391 3.3716 3.3716 3.5621 3.5621 3.6866 3.6866 3.8941 3.8941 3.9218 3.9218 4.5029 4.5029 4.5046 4.5046 4.8638 4.8638 5.0307 5.0307 5.2322 5.2322 5.3031 5.3031 5.4417 5.4417 5.5212 5.5212 5.6245 5.6245 5.7382 5.7382 5.8688 5.8688 7.2210 7.2210 k = 0.3137-0.2218 0.3842 ( 4449 PWs) bands (ev): -11.2800 -11.2800 -11.1126 -11.1126 -11.1082 -11.1082 -10.8131 -10.8131 0.3414 0.3414 0.3454 0.3454 1.0686 1.0686 1.1752 1.1752 1.5232 1.5232 1.8442 1.8442 2.0166 2.0166 2.3155 2.3155 2.4054 2.4054 2.4569 2.4569 3.2406 3.2406 3.3655 3.3655 3.5537 3.5537 3.7132 3.7132 3.9105 3.9105 3.9502 3.9502 4.5450 4.5450 4.5484 4.5484 4.8889 4.8889 5.0693 5.0693 5.2488 5.2488 5.3473 5.3473 5.4890 5.4890 5.5590 5.5590 5.6565 5.6565 5.7694 5.7694 5.9033 5.9033 7.3246 7.3246 k = 0.3235-0.2288 0.3962 ( 4461 PWs) bands (ev): -11.2693 -11.2693 -11.1173 -11.1173 -11.1128 -11.1128 -10.8057 -10.8057 0.2921 0.2921 0.2950 0.2950 1.0420 1.0420 1.1406 1.1406 1.4860 1.4860 1.8146 1.8146 2.0055 2.0055 2.3108 2.3108 2.3880 2.3880 2.4388 2.4388 3.2427 3.2427 3.3591 3.3591 3.5459 3.5459 3.7310 3.7310 3.8998 3.8998 4.0144 4.0144 4.5834 4.5834 4.5897 4.5897 4.9168 4.9168 5.1067 5.1067 5.2647 5.2647 5.3914 5.3914 5.5364 5.5364 5.5963 5.5963 5.6872 5.6872 5.7998 5.7998 5.9370 5.9370 7.4299 7.4299 k = 0.3333-0.2357 0.4082 ( 4461 PWs) bands (ev): -11.2589 -11.2589 -11.1219 -11.1219 -11.1172 -11.1172 -10.7984 -10.7984 0.2447 0.2447 0.2466 0.2466 1.0165 1.0165 1.1071 1.1071 1.4506 1.4506 1.7858 1.7858 1.9946 1.9946 2.3064 2.3064 2.3718 2.3718 2.4212 2.4212 3.2452 3.2453 3.3528 3.3528 3.5387 3.5387 3.7437 3.7437 3.8897 3.8897 4.0824 4.0824 4.6173 4.6173 4.6285 4.6285 4.9477 4.9477 5.1428 5.1428 5.2801 5.2801 5.4353 5.4353 5.5833 5.5833 5.6328 5.6328 5.7168 5.7168 5.8292 5.8292 5.9699 5.9699 7.5372 7.5372 k = 0.3431-0.2426 0.4203 ( 4445 PWs) bands (ev): -11.2488 -11.2488 -11.1263 -11.1263 -11.1215 -11.1215 -10.7914 -10.7914 0.1992 0.1992 0.2004 0.2004 0.9924 0.9924 1.0748 1.0748 1.4172 1.4172 1.7579 1.7579 1.9838 1.9838 2.3023 2.3023 2.3566 2.3566 2.4044 2.4044 3.2482 3.2482 3.3465 3.3465 3.5322 3.5322 3.7534 3.7534 3.8803 3.8803 4.1516 4.1516 4.6467 4.6467 4.6646 4.6646 4.9814 4.9814 5.1773 5.1773 5.2948 5.2948 5.4792 5.4792 5.6297 5.6297 5.6685 5.6685 5.7451 5.7451 5.8576 5.8576 6.0019 6.0019 7.6466 7.6466 k = 0.3529-0.2496 0.4323 ( 4441 PWs) bands (ev): -11.2391 -11.2391 -11.1306 -11.1306 -11.1256 -11.1256 -10.7847 -10.7847 0.1560 0.1560 0.1566 0.1566 0.9695 0.9695 1.0438 1.0438 1.3859 1.3859 1.7312 1.7312 1.9734 1.9734 2.2983 2.2983 2.3424 2.3424 2.3883 2.3883 3.2515 3.2515 3.3402 3.3402 3.5264 3.5264 3.7614 3.7614 3.8715 3.8715 4.2202 4.2202 4.6717 4.6717 4.6980 4.6980 5.0171 5.0171 5.2101 5.2101 5.3089 5.3089 5.5229 5.5229 5.6751 5.6751 5.7033 5.7033 5.7723 5.7723 5.8848 5.8848 6.0331 6.0331 7.7583 7.7583 k = 0.3627-0.2565 0.4443 ( 4441 PWs) bands (ev): -11.2298 -11.2298 -11.1346 -11.1346 -11.1295 -11.1295 -10.7782 -10.7782 0.1150 0.1150 0.1152 0.1152 0.9480 0.9480 1.0142 1.0142 1.3566 1.3566 1.7058 1.7058 1.9632 1.9632 2.2947 2.2947 2.3293 2.3293 2.3731 2.3731 3.2549 3.2549 3.3342 3.3342 3.5213 3.5213 3.7683 3.7683 3.8634 3.8634 4.2871 4.2871 4.6926 4.6926 4.7287 4.7287 5.0542 5.0542 5.2410 5.2410 5.3223 5.3223 5.5662 5.5662 5.7193 5.7193 5.7371 5.7371 5.7983 5.7983 5.9106 5.9106 6.0633 6.0633 7.8722 7.8722 k = 0.3725-0.2634 0.4563 ( 4437 PWs) bands (ev): -11.2210 -11.2210 -11.1384 -11.1384 -11.1332 -11.1332 -10.7721 -10.7721 0.0762 0.0762 0.0763 0.0763 0.9278 0.9278 0.9862 0.9862 1.3293 1.3293 1.6817 1.6817 1.9535 1.9535 2.2912 2.2912 2.3170 2.3170 2.3588 2.3588 3.2584 3.2584 3.3283 3.3283 3.5168 3.5168 3.7744 3.7744 3.8559 3.8559 4.3516 4.3516 4.7102 4.7102 4.7569 4.7569 5.0915 5.0915 5.2699 5.2699 5.3353 5.3353 5.6087 5.6087 5.7619 5.7619 5.7698 5.7698 5.8233 5.8233 5.9351 5.9351 6.0924 6.0924 7.9885 7.9885 k = 0.3824-0.2704 0.4683 ( 4445 PWs) bands (ev): -11.2126 -11.2126 -11.1420 -11.1420 -11.1367 -11.1367 -10.7663 -10.7663 0.0398 0.0398 0.0401 0.0401 0.9090 0.9090 0.9597 0.9597 1.3041 1.3041 1.6590 1.6590 1.9442 1.9442 2.2880 2.2880 2.3057 2.3057 2.3455 2.3455 3.2620 3.2620 3.3228 3.3228 3.5130 3.5130 3.7799 3.7799 3.8490 3.8490 4.4131 4.4131 4.7249 4.7249 4.7825 4.7825 5.1282 5.1282 5.2967 5.2967 5.3477 5.3477 5.6500 5.6500 5.8012 5.8012 5.8025 5.8025 5.8477 5.8477 5.9580 5.9580 6.1205 6.1205 8.1070 8.1070 k = 0.3922-0.2773 0.4803 ( 4449 PWs) bands (ev): -11.2048 -11.2048 -11.1454 -11.1454 -11.1399 -11.1399 -10.7608 -10.7608 0.0060 0.0060 0.0065 0.0065 0.8916 0.8916 0.9350 0.9350 1.2809 1.2809 1.6379 1.6379 1.9354 1.9354 2.2850 2.2850 2.2952 2.2952 2.3331 2.3331 3.2655 3.2655 3.3175 3.3175 3.5097 3.5097 3.7849 3.7849 3.8428 3.8428 4.4710 4.4710 4.7372 4.7372 4.8057 4.8057 5.1633 5.1633 5.3214 5.3214 5.3596 5.3596 5.6895 5.6895 5.8312 5.8312 5.8401 5.8401 5.8720 5.8720 5.9794 5.9794 6.1474 6.1474 8.2279 8.2279 k = 0.4020-0.2842 0.4923 ( 4465 PWs) bands (ev): -11.1976 -11.1976 -11.1485 -11.1485 -11.1429 -11.1429 -10.7558 -10.7558 -0.0250 -0.0250 -0.0245 -0.0245 0.8756 0.8756 0.9121 0.9121 1.2598 1.2598 1.6185 1.6185 1.9272 1.9272 2.2822 2.2822 2.2857 2.2857 2.3218 2.3218 3.2689 3.2689 3.3125 3.3125 3.5069 3.5069 3.7895 3.7895 3.8372 3.8372 4.5249 4.5249 4.7476 4.7476 4.8266 4.8266 5.1961 5.1961 5.3439 5.3439 5.3713 5.3713 5.7267 5.7267 5.8597 5.8597 5.8731 5.8731 5.8980 5.8980 5.9990 5.9990 6.1729 6.1729 8.3506 8.3506 k = 0.4118-0.2912 0.5043 ( 4473 PWs) bands (ev): -11.1910 -11.1910 -11.1514 -11.1514 -11.1456 -11.1456 -10.7511 -10.7511 -0.0533 -0.0533 -0.0528 -0.0528 0.8611 0.8611 0.8911 0.8911 1.2407 1.2407 1.6007 1.6007 1.9196 1.9196 2.2769 2.2769 2.2796 2.2796 2.3116 2.3116 3.2721 3.2721 3.3080 3.3080 3.5045 3.5045 3.7936 3.7936 3.8323 3.8323 4.5743 4.5743 4.7564 4.7564 4.8454 4.8454 5.2261 5.2261 5.3642 5.3642 5.3826 5.3826 5.7609 5.7609 5.8863 5.8863 5.8995 5.8995 5.9273 5.9273 6.0170 6.0170 6.1970 6.1970 8.4750 8.4750 k = 0.4216-0.2981 0.5163 ( 4473 PWs) bands (ev): -11.1850 -11.1850 -11.1539 -11.1539 -11.1480 -11.1480 -10.7469 -10.7469 -0.0788 -0.0788 -0.0783 -0.0783 0.8481 0.8481 0.8720 0.8720 1.2236 1.2236 1.5846 1.5846 1.9127 1.9127 2.2691 2.2691 2.2773 2.2773 2.3024 2.3024 3.2751 3.2751 3.3038 3.3038 3.5026 3.5026 3.7974 3.7974 3.8279 3.8279 4.6191 4.6191 4.7638 4.7638 4.8621 4.8621 5.2526 5.2526 5.3825 5.3825 5.3937 5.3937 5.7917 5.7917 5.9109 5.9109 5.9212 5.9212 5.9578 5.9578 6.0332 6.0332 6.2194 6.2194 8.6005 8.6005 k = 0.4314-0.3050 0.5283 ( 4460 PWs) bands (ev): -11.1797 -11.1797 -11.1562 -11.1562 -11.1501 -11.1501 -10.7432 -10.7432 -0.1013 -0.1013 -0.1010 -0.1010 0.8365 0.8365 0.8551 0.8551 1.2086 1.2086 1.5703 1.5703 1.9065 1.9065 2.2621 2.2621 2.2753 2.2753 2.2944 2.2944 3.2779 3.2779 3.3001 3.3001 3.5011 3.5011 3.8008 3.8008 3.8241 3.8241 4.6589 4.6589 4.7699 4.7699 4.8769 4.8769 5.2755 5.2755 5.3985 5.3985 5.4046 5.4046 5.8186 5.8186 5.9334 5.9334 5.9403 5.9403 5.9871 5.9871 6.0476 6.0476 6.2400 6.2400 8.7259 8.7259 k = 0.4412-0.3120 0.5403 ( 4468 PWs) bands (ev): -11.1751 -11.1751 -11.1582 -11.1582 -11.1519 -11.1519 -10.7399 -10.7399 -0.1210 -0.1210 -0.1207 -0.1207 0.8265 0.8265 0.8403 0.8403 1.1956 1.1956 1.5579 1.5579 1.9010 1.9010 2.2560 2.2560 2.2735 2.2735 2.2874 2.2874 3.2803 3.2803 3.2968 3.2968 3.4998 3.4998 3.8037 3.8037 3.8208 3.8208 4.6934 4.6934 4.7751 4.7751 4.8899 4.8899 5.2946 5.2946 5.4125 5.4125 5.4150 5.4150 5.8414 5.8414 5.9533 5.9533 5.9576 5.9576 6.0140 6.0140 6.0601 6.0601 6.2584 6.2584 8.8501 8.8501 k = 0.4510-0.3189 0.5523 ( 4468 PWs) bands (ev): -11.1713 -11.1713 -11.1599 -11.1599 -11.1533 -11.1533 -10.7371 -10.7371 -0.1377 -0.1377 -0.1375 -0.1375 0.8180 0.8180 0.8276 0.8276 1.1846 1.1846 1.5473 1.5473 1.8963 1.8963 2.2507 2.2507 2.2720 2.2720 2.2816 2.2816 3.2825 3.2825 3.2940 3.2940 3.4988 3.4988 3.8062 3.8062 3.8181 3.8181 4.7227 4.7227 4.7793 4.7793 4.9010 4.9010 5.3100 5.3100 5.4242 5.4242 5.4248 5.4248 5.8602 5.8602 5.9705 5.9705 5.9729 5.9729 6.0377 6.0377 6.0708 6.0708 6.2746 6.2746 8.9709 8.9709 k = 0.4608-0.3258 0.5643 ( 4468 PWs) bands (ev): -11.1683 -11.1683 -11.1613 -11.1613 -11.1544 -11.1544 -10.7348 -10.7348 -0.1514 -0.1514 -0.1513 -0.1513 0.8110 0.8110 0.8172 0.8172 1.1756 1.1756 1.5386 1.5386 1.8925 1.8925 2.2464 2.2464 2.2707 2.2707 2.2768 2.2768 3.2843 3.2843 3.2917 3.2917 3.4980 3.4980 3.8083 3.8083 3.8159 3.8159 4.7465 4.7465 4.7826 4.7826 4.9103 4.9103 5.3219 5.3219 5.4336 5.4336 5.4339 5.4339 5.8751 5.8751 5.9849 5.9849 5.9861 5.9861 6.0579 6.0579 6.0796 6.0796 6.2883 6.2883 9.0851 9.0851 k = 0.4706-0.3328 0.5764 ( 4468 PWs) bands (ev): -11.1661 -11.1661 -11.1624 -11.1624 -11.1550 -11.1550 -10.7330 -10.7330 -0.1621 -0.1621 -0.1620 -0.1620 0.8056 0.8056 0.8091 0.8091 1.1686 1.1686 1.5318 1.5318 1.8894 1.8894 2.2431 2.2431 2.2697 2.2697 2.2731 2.2731 3.2857 3.2857 3.2898 3.2898 3.4975 3.4975 3.8099 3.8099 3.8143 3.8143 4.7649 4.7649 4.7851 4.7851 4.9177 4.9177 5.3307 5.3307 5.4409 5.4409 5.4414 5.4414 5.8863 5.8863 5.9962 5.9962 5.9967 5.9967 6.0741 6.0741 6.0865 6.0865 6.2992 6.2992 9.1882 9.1882 k = 0.4804-0.3397 0.5884 ( 4476 PWs) bands (ev): -11.1648 -11.1648 -11.1632 -11.1632 -11.1552 -11.1552 -10.7317 -10.7317 -0.1698 -0.1698 -0.1697 -0.1697 0.8017 0.8017 0.8032 0.8032 1.1636 1.1636 1.5270 1.5270 1.8872 1.8872 2.2406 2.2406 2.2690 2.2690 2.2705 2.2705 3.2867 3.2867 3.2885 3.2885 3.4971 3.4971 3.8111 3.8111 3.8131 3.8131 4.7780 4.7780 4.7869 4.7869 4.9231 4.9231 5.3367 5.3367 5.4464 5.4464 5.4468 5.4468 5.8941 5.8941 6.0044 6.0044 6.0046 6.0046 6.0859 6.0859 6.0915 6.0915 6.3071 6.3071 9.2731 9.2731 k = 0.4902-0.3466 0.6004 ( 4508 PWs) bands (ev): -11.1642 -11.1642 -11.1636 -11.1636 -11.1552 -11.1552 -10.7309 -10.7309 -0.1744 -0.1744 -0.1743 -0.1743 0.7993 0.7993 0.7997 0.7997 1.1606 1.1606 1.5241 1.5241 1.8859 1.8859 2.2392 2.2392 2.2686 2.2686 2.2689 2.2689 3.2873 3.2873 3.2878 3.2878 3.4969 3.4969 3.8118 3.8118 3.8123 3.8123 4.7858 4.7858 4.7880 4.7880 4.9263 4.9263 5.3402 5.3402 5.4498 5.4498 5.4501 5.4501 5.8987 5.8987 6.0093 6.0093 6.0094 6.0094 6.0930 6.0930 6.0944 6.0944 6.3119 6.3119 9.3305 9.3307 k = 0.5000-0.3536 0.6124 ( 4508 PWs) bands (ev): -11.1641 -11.1641 -11.1637 -11.1637 -11.1552 -11.1552 -10.7306 -10.7306 -0.1759 -0.1759 -0.1759 -0.1759 0.7985 0.7985 0.7986 0.7986 1.1596 1.1596 1.5231 1.5231 1.8855 1.8855 2.2387 2.2387 2.2684 2.2684 2.2684 2.2684 3.2874 3.2874 3.2875 3.2875 3.4968 3.4968 3.8120 3.8120 3.8122 3.8122 4.7882 4.7882 4.7884 4.7884 4.9275 4.9275 5.3413 5.3413 5.4509 5.4509 5.4512 5.4512 5.9002 5.9002 6.0109 6.0109 6.0111 6.0111 6.0954 6.0954 6.0955 6.0955 6.3136 6.3136 9.3510 9.3511 k = 0.5000-0.3536 0.6124 ( 4508 PWs) bands (ev): -11.1641 -11.1641 -11.1637 -11.1637 -11.1552 -11.1552 -10.7306 -10.7306 -0.1759 -0.1759 -0.1759 -0.1759 0.7985 0.7985 0.7986 0.7986 1.1596 1.1596 1.5231 1.5231 1.8855 1.8855 2.2387 2.2387 2.2684 2.2684 2.2684 2.2684 3.2874 3.2874 3.2875 3.2875 3.4968 3.4968 3.8120 3.8120 3.8122 3.8122 4.7882 4.7882 4.7884 4.7884 4.9275 4.9275 5.3413 5.3413 5.4509 5.4509 5.4512 5.4512 5.9002 5.9002 6.0109 6.0109 6.0111 6.0111 6.0954 6.0954 6.0955 6.0955 6.3136 6.3136 9.3510 9.3511 k = 0.4861-0.3437 0.6124 ( 4500 PWs) bands (ev): -11.1641 -11.1641 -11.1637 -11.1637 -11.1552 -11.1552 -10.7309 -10.7309 -0.1744 -0.1744 -0.1743 -0.1743 0.7992 0.7992 0.7999 0.7999 1.1606 1.1606 1.5241 1.5241 1.8859 1.8859 2.2392 2.2392 2.2683 2.2683 2.2692 2.2692 3.2872 3.2872 3.2878 3.2878 3.4969 3.4969 3.8118 3.8118 3.8124 3.8124 4.7862 4.7862 4.7875 4.7875 4.9263 4.9263 5.3402 5.3402 5.4495 5.4495 5.4504 5.4504 5.8987 5.8987 6.0090 6.0090 6.0097 6.0097 6.0932 6.0932 6.0943 6.0943 6.3119 6.3119 9.3354 9.3355 k = 0.4722-0.3339 0.6124 ( 4480 PWs) bands (ev): -11.1644 -11.1644 -11.1635 -11.1635 -11.1553 -11.1553 -10.7317 -10.7317 -0.1698 -0.1698 -0.1697 -0.1697 0.8011 0.8011 0.8038 0.8038 1.1636 1.1636 1.5270 1.5270 1.8872 1.8872 2.2406 2.2406 2.2681 2.2681 2.2714 2.2714 3.2862 3.2862 3.2890 3.2890 3.4971 3.4971 3.8107 3.8107 3.8135 3.8135 4.7797 4.7797 4.7852 4.7852 4.9230 4.9230 5.3368 5.3368 5.4451 5.4451 5.4480 5.4480 5.8940 5.8940 6.0030 6.0030 6.0060 6.0060 6.0865 6.0865 6.0908 6.0908 6.3072 6.3072 9.2919 9.2919 k = 0.4583-0.3241 0.6124 ( 4472 PWs) bands (ev): -11.1649 -11.1649 -11.1633 -11.1633 -11.1553 -11.1553 -10.7330 -10.7330 -0.1621 -0.1621 -0.1619 -0.1619 0.8043 0.8043 0.8104 0.8104 1.1686 1.1686 1.5319 1.5319 1.8894 1.8894 2.2429 2.2429 2.2677 2.2677 2.2753 2.2753 3.2846 3.2846 3.2908 3.2908 3.4975 3.4975 3.8090 3.8090 3.8153 3.8153 4.7689 4.7689 4.7812 4.7812 4.9174 4.9174 5.3310 5.3310 5.4379 5.4379 5.4440 5.4440 5.8858 5.8858 5.9930 5.9930 6.0001 6.0001 6.0755 6.0755 6.0848 6.0848 6.2995 6.2995 9.2286 9.2286 k = 0.4444-0.3143 0.6124 ( 4472 PWs) bands (ev): -11.1657 -11.1657 -11.1631 -11.1631 -11.1551 -11.1551 -10.7348 -10.7348 -0.1514 -0.1514 -0.1511 -0.1511 0.8087 0.8087 0.8195 0.8195 1.1757 1.1757 1.5387 1.5387 1.8924 1.8924 2.2460 2.2460 2.2673 2.2673 2.2807 2.2807 3.2824 3.2824 3.2934 3.2934 3.4982 3.4982 3.8066 3.8066 3.8178 3.8178 4.7538 4.7538 4.7756 4.7756 4.9094 4.9094 5.3228 5.3228 5.4278 5.4278 5.4383 5.4383 5.8736 5.8736 5.9790 5.9790 5.9925 5.9925 6.0606 6.0606 6.0761 6.0761 6.2895 6.2895 9.1532 9.1532 k = 0.4306-0.3044 0.6124 ( 4470 PWs) bands (ev): -11.1668 -11.1668 -11.1632 -11.1632 -11.1545 -11.1545 -10.7371 -10.7371 -0.1378 -0.1378 -0.1373 -0.1373 0.8144 0.8144 0.8311 0.8311 1.1847 1.1847 1.5475 1.5475 1.8963 1.8963 2.2496 2.2496 2.2669 2.2669 2.2878 2.2878 3.2795 3.2795 3.2967 3.2967 3.4991 3.4991 3.8035 3.8035 3.8210 3.8210 4.7345 4.7345 4.7681 4.7681 4.8991 4.8991 5.3122 5.3122 5.4150 5.4150 5.4307 5.4307 5.8570 5.8570 5.9613 5.9613 5.9837 5.9837 6.0423 6.0423 6.0644 6.0644 6.2776 6.2776 9.0713 9.0713 k = 0.4167-0.2946 0.6124 ( 4462 PWs) bands (ev): -11.1681 -11.1681 -11.1636 -11.1636 -11.1535 -11.1535 -10.7400 -10.7400 -0.1211 -0.1211 -0.1204 -0.1204 0.8212 0.8212 0.8451 0.8451 1.1959 1.1959 1.5581 1.5581 1.9009 1.9009 2.2532 2.2532 2.2669 2.2669 2.2966 2.2966 3.2759 3.2759 3.3006 3.3006 3.5005 3.5005 3.7999 3.7999 3.8251 3.8251 4.7111 4.7111 4.7588 4.7588 4.8864 4.8864 5.2992 5.2992 5.3996 5.3996 5.4211 5.4211 5.8355 5.8355 5.9397 5.9397 5.9741 5.9741 6.0210 6.0210 6.0494 6.0494 6.2646 6.2646 8.9865 8.9865 k = 0.4028-0.2848 0.6124 ( 4462 PWs) bands (ev): -11.1696 -11.1696 -11.1643 -11.1643 -11.1520 -11.1520 -10.7433 -10.7433 -0.1016 -0.1016 -0.1005 -0.1005 0.8292 0.8292 0.8615 0.8615 1.2092 1.2092 1.5707 1.5707 1.9062 1.9062 2.2558 2.2558 2.2685 2.2685 2.3071 2.3071 3.2717 3.2717 3.3051 3.3051 3.5023 3.5023 3.7957 3.7957 3.8300 3.8300 4.6837 4.6837 4.7473 4.7473 4.8710 4.8710 5.2837 5.2837 5.3818 5.3818 5.4091 5.4091 5.8092 5.8092 5.9145 5.9145 5.9639 5.9639 5.9973 5.9973 6.0310 6.0310 6.2513 6.2513 8.9013 8.9013 k = 0.3889-0.2750 0.6124 ( 4460 PWs) bands (ev): -11.1714 -11.1714 -11.1652 -11.1652 -11.1500 -11.1500 -10.7471 -10.7471 -0.0793 -0.0793 -0.0778 -0.0778 0.8382 0.8382 0.8800 0.8800 1.2246 1.2246 1.5851 1.5851 1.9122 1.9122 2.2564 2.2564 2.2727 2.2727 2.3193 2.3193 3.2669 3.2669 3.3101 3.3101 3.5047 3.5047 3.7911 3.7911 3.8356 3.8356 4.6524 4.6524 4.7335 4.7335 4.8528 4.8528 5.2657 5.2657 5.3618 5.3618 5.3946 5.3946 5.7784 5.7784 5.8857 5.8857 5.9521 5.9521 5.9719 5.9719 6.0096 6.0096 6.2381 6.2381 8.8173 8.8173 k = 0.3750-0.2652 0.6124 ( 4464 PWs) bands (ev): -11.1734 -11.1734 -11.1664 -11.1664 -11.1476 -11.1476 -10.7514 -10.7514 -0.0542 -0.0542 -0.0521 -0.0521 0.8484 0.8484 0.9007 0.9007 1.2422 1.2422 1.6014 1.6014 1.9189 1.9189 2.2554 2.2554 2.2789 2.2789 2.3329 2.3329 3.2614 3.2614 3.3156 3.3156 3.5078 3.5078 3.7860 3.7860 3.8421 3.8421 4.6174 4.6174 4.7173 4.7173 4.8316 4.8316 5.2452 5.2452 5.3397 5.3397 5.3771 5.3771 5.7439 5.7439 5.8535 5.8535 5.9344 5.9344 5.9480 5.9480 5.9867 5.9867 6.2258 6.2258 8.7355 8.7355 k = 0.3611-0.2553 0.6124 ( 4450 PWs) bands (ev): -11.1756 -11.1756 -11.1678 -11.1678 -11.1448 -11.1448 -10.7561 -10.7561 -0.0265 -0.0265 -0.0237 -0.0237 0.8595 0.8595 0.9232 0.9232 1.2620 1.2620 1.6195 1.6195 1.9260 1.9260 2.2535 2.2535 2.2866 2.2866 2.3481 2.3481 3.2552 3.2552 3.3216 3.3216 3.5119 3.5119 3.7805 3.7805 3.8495 3.8495 4.5789 4.5789 4.6984 4.6984 4.8069 4.8069 5.2225 5.2225 5.3157 5.3157 5.3563 5.3563 5.7066 5.7066 5.8182 5.8182 5.9061 5.9061 5.9271 5.9271 5.9661 5.9661 6.2144 6.2144 8.6566 8.6566 k = 0.3472-0.2455 0.6124 ( 4446 PWs) bands (ev): -11.1780 -11.1780 -11.1692 -11.1692 -11.1417 -11.1417 -10.7612 -10.7612 0.0038 0.0038 0.0075 0.0075 0.8715 0.8715 0.9474 0.9474 1.2843 1.2843 1.6392 1.6392 1.9337 1.9337 2.2510 2.2510 2.2954 2.2954 2.3647 2.3647 3.2484 3.2484 3.3279 3.3279 3.5169 3.5169 3.7748 3.7748 3.8578 3.8578 4.5370 4.5370 4.6767 4.6767 4.7785 4.7785 5.1975 5.1975 5.2900 5.2900 5.3318 5.3318 5.6672 5.6672 5.7800 5.7800 5.8714 5.8714 5.9021 5.9021 5.9511 5.9511 6.2041 6.2041 8.5811 8.5811 k = 0.3333-0.2357 0.6124 ( 4452 PWs) bands (ev): -11.1806 -11.1806 -11.1708 -11.1708 -11.1382 -11.1382 -10.7668 -10.7668 0.0365 0.0365 0.0413 0.0413 0.8844 0.8844 0.9730 0.9730 1.3090 1.3090 1.6606 1.6606 1.9418 1.9418 2.2480 2.2480 2.3053 2.3053 2.3826 2.3826 3.2410 3.2410 3.3345 3.3345 3.5230 3.5230 3.7688 3.7688 3.8670 3.8670 4.4919 4.4919 4.6522 4.6522 4.7458 4.7458 5.1706 5.1706 5.2626 5.2626 5.3036 5.3036 5.6265 5.6265 5.7393 5.7393 5.8317 5.8317 5.8740 5.8740 5.9404 5.9404 6.1949 6.1949 8.5094 8.5094 k = 0.3194-0.2259 0.6124 ( 4444 PWs) bands (ev): -11.1834 -11.1834 -11.1725 -11.1725 -11.1344 -11.1344 -10.7728 -10.7728 0.0714 0.0714 0.0777 0.0777 0.8981 0.8981 0.9999 0.9999 1.3362 1.3362 1.6836 1.6836 1.9502 1.9502 2.2447 2.2447 2.3162 2.3162 2.4016 2.4016 3.2330 3.2330 3.3414 3.3414 3.5304 3.5304 3.7628 3.7628 3.8770 3.8770 4.4440 4.4440 4.6247 4.6247 4.7084 4.7084 5.1419 5.1419 5.2333 5.2333 5.2720 5.2720 5.5848 5.5848 5.6966 5.6966 5.7873 5.7873 5.8457 5.8457 5.9317 5.9317 6.1866 6.1866 8.4417 8.4417 k = 0.3056-0.2161 0.6124 ( 4440 PWs) bands (ev): -11.1863 -11.1863 -11.1742 -11.1742 -11.1303 -11.1303 -10.7792 -10.7792 0.1084 0.1084 0.1165 0.1165 0.9125 0.9125 1.0277 1.0277 1.3662 1.3662 1.7079 1.7079 1.9589 1.9589 2.2410 2.2410 2.3281 2.3281 2.4216 2.4216 3.2245 3.2245 3.3485 3.3485 3.5391 3.5391 3.7566 3.7566 3.8879 3.8879 4.3935 4.3935 4.5943 4.5943 4.6659 4.6659 5.1114 5.1114 5.2016 5.2016 5.2382 5.2382 5.5422 5.5422 5.6521 5.6521 5.7391 5.7391 5.8183 5.8183 5.9242 5.9242 6.1792 6.1792 8.3781 8.3781 k = 0.2917-0.2062 0.6124 ( 4440 PWs) bands (ev): -11.1893 -11.1893 -11.1759 -11.1759 -11.1259 -11.1259 -10.7859 -10.7859 0.1474 0.1474 0.1577 0.1577 0.9276 0.9276 1.0562 1.0562 1.3989 1.3989 1.7335 1.7335 1.9678 1.9678 2.2371 2.2371 2.3411 2.3411 2.4425 2.4425 3.2156 3.2156 3.3559 3.3559 3.5490 3.5490 3.7505 3.7505 3.8997 3.8997 4.3408 4.3408 4.5610 4.5610 4.6182 4.6182 5.0793 5.0793 5.1661 5.1661 5.2041 5.2041 5.4983 5.4983 5.6059 5.6059 5.6886 5.6886 5.7927 5.7927 5.9173 5.9173 6.1725 6.1725 8.3186 8.3186 k = 0.2778-0.1964 0.6124 ( 4444 PWs) bands (ev): -11.1924 -11.1924 -11.1777 -11.1777 -11.1212 -11.1212 -10.7930 -10.7930 0.1882 0.1882 0.2011 0.2011 0.9432 0.9432 1.0850 1.0850 1.4345 1.4345 1.7601 1.7601 1.9769 1.9769 2.2330 2.2330 2.3552 2.3552 2.4641 2.4641 3.2063 3.2063 3.3634 3.3634 3.5602 3.5602 3.7444 3.7444 3.9121 3.9121 4.2861 4.2861 4.5251 4.5251 4.5651 4.5651 5.0453 5.0453 5.1261 5.1261 5.1715 5.1715 5.4528 5.4528 5.5577 5.5577 5.6372 5.6372 5.7691 5.7691 5.9110 5.9110 6.1663 6.1663 8.2633 8.2633 k = 0.2639-0.1866 0.6124 ( 4456 PWs) bands (ev): -11.1955 -11.1955 -11.1796 -11.1796 -11.1162 -11.1162 -10.8004 -10.8004 0.2304 0.2304 0.2465 0.2465 0.9593 0.9593 1.1139 1.1139 1.4731 1.4731 1.7875 1.7875 1.9862 1.9862 2.2288 2.2288 2.3703 2.3703 2.4861 2.4861 3.1968 3.1968 3.3711 3.3711 3.5724 3.5724 3.7386 3.7386 3.9252 3.9252 4.2299 4.2299 4.4867 4.4867 4.5069 4.5069 5.0090 5.0090 5.0820 5.0820 5.1411 5.1411 5.4056 5.4056 5.5067 5.5067 5.5869 5.5869 5.7477 5.7477 5.9051 5.9051 6.1607 6.1607 8.2120 8.2120 k = 0.2500-0.1768 0.6124 ( 4462 PWs) bands (ev): -11.1986 -11.1986 -11.1814 -11.1814 -11.1109 -11.1109 -10.8081 -10.8081 0.2740 0.2740 0.2939 0.2939 0.9757 0.9757 1.1426 1.1426 1.5147 1.5147 1.8154 1.8154 1.9955 1.9955 2.2246 2.2246 2.3866 2.3866 2.5083 2.5083 3.1873 3.1873 3.3788 3.3788 3.5856 3.5856 3.7331 3.7331 3.9386 3.9386 4.1727 4.1727 4.4419 4.4419 4.4486 4.4486 4.9701 4.9701 5.0354 5.0354 5.1122 5.1122 5.3568 5.3568 5.4520 5.4520 5.5394 5.5394 5.7286 5.7286 5.8996 5.8996 6.1556 6.1556 8.1647 8.1647 k = 0.2361-0.1670 0.6124 ( 4468 PWs) bands (ev): -11.2018 -11.2018 -11.1832 -11.1832 -11.1053 -11.1053 -10.8161 -10.8161 0.3185 0.3185 0.3430 0.3430 0.9924 0.9924 1.1708 1.1708 1.5593 1.5593 1.8434 1.8434 2.0051 2.0051 2.2208 2.2208 2.4040 2.4040 2.5306 2.5306 3.1778 3.1778 3.3864 3.3864 3.5994 3.5994 3.7281 3.7281 3.9520 3.9520 4.1151 4.1151 4.3758 4.3758 4.4061 4.4061 4.9281 4.9281 4.9879 4.9879 5.0841 5.0841 5.3067 5.3067 5.3935 5.3935 5.4955 5.4955 5.7118 5.7118 5.8946 5.8946 6.1508 6.1508 8.1212 8.1212 k = 0.2222-0.1571 0.6124 ( 4466 PWs) bands (ev): -11.2050 -11.2050 -11.1850 -11.1850 -11.0994 -11.0994 -10.8243 -10.8243 0.3638 0.3638 0.3935 0.3935 1.0092 1.0092 1.1983 1.1983 1.6067 1.6067 1.8710 1.8710 2.0150 2.0150 2.2174 2.2174 2.4224 2.4224 2.5526 2.5526 3.1687 3.1687 3.3935 3.3935 3.6134 3.6134 3.7238 3.7238 3.9644 3.9644 4.0582 4.0582 4.3053 4.3053 4.3644 4.3644 4.8826 4.8826 4.9406 4.9406 5.0562 5.0562 5.2557 5.2557 5.3320 5.3320 5.4553 5.4553 5.6972 5.6972 5.8898 5.8898 6.1464 6.1464 8.0814 8.0814 k = 0.2083-0.1473 0.6124 ( 4472 PWs) bands (ev): -11.2080 -11.2080 -11.1868 -11.1868 -11.0933 -11.0933 -10.8328 -10.8328 0.4096 0.4096 0.4454 0.4454 1.0261 1.0261 1.2249 1.2249 1.6568 1.6568 1.8977 1.8977 2.0254 2.0254 2.2149 2.2149 2.4418 2.4418 2.5740 2.5740 3.1601 3.1601 3.3996 3.3996 3.6268 3.6268 3.7203 3.7203 3.9723 3.9723 4.0055 4.0055 4.2326 4.2326 4.3237 4.3237 4.8338 4.8338 4.8943 4.8943 5.0279 5.0279 5.2042 5.2042 5.2688 5.2688 5.4185 5.4185 5.6845 5.6845 5.8855 5.8855 6.1424 6.1424 8.0451 8.0451 k = 0.1944-0.1375 0.6124 ( 4476 PWs) bands (ev): -11.2111 -11.2111 -11.1886 -11.1886 -11.0869 -11.0869 -10.8415 -10.8415 0.4554 0.4554 0.4982 0.4982 1.0429 1.0429 1.2505 1.2505 1.7092 1.7092 1.9227 1.9227 2.0368 2.0368 2.2134 2.2134 2.4622 2.4622 2.5947 2.5947 3.1521 3.1521 3.4039 3.4039 3.6390 3.6390 3.7179 3.7179 3.9424 3.9424 3.9890 3.9890 4.1599 4.1599 4.2858 4.2858 4.7822 4.7822 4.8495 4.8495 4.9982 4.9982 5.1520 5.1520 5.2056 5.2056 5.3848 5.3848 5.6735 5.6735 5.8815 5.8815 6.1386 6.1386 8.0121 8.0121 k = 0.1806-0.1277 0.6124 ( 4476 PWs) bands (ev): -11.2140 -11.2140 -11.1902 -11.1902 -11.0802 -11.0802 -10.8504 -10.8504 0.5010 0.5010 0.5518 0.5518 1.0593 1.0593 1.2748 1.2748 1.7631 1.7631 1.9455 1.9455 2.0497 2.0497 2.2134 2.2134 2.4832 2.4832 2.6145 2.6145 3.1451 3.1451 3.4053 3.4053 3.6491 3.6491 3.7161 3.7161 3.8941 3.8941 3.9849 3.9849 4.0933 4.0933 4.2532 4.2532 4.7287 4.7287 4.8061 4.8061 4.9665 4.9665 5.0980 5.0980 5.1448 5.1448 5.3543 5.3543 5.6640 5.6640 5.8779 5.8779 6.1352 6.1352 7.9822 7.9822 k = 0.1667-0.1179 0.6124 ( 4468 PWs) bands (ev): -11.2168 -11.2168 -11.1918 -11.1918 -11.0733 -11.0733 -10.8594 -10.8594 0.5458 0.5458 0.6058 0.6058 1.0754 1.0754 1.2978 1.2978 1.8173 1.8173 1.9663 1.9663 2.0646 2.0646 2.2151 2.2151 2.5048 2.5048 2.6331 2.6331 3.1389 3.1389 3.4024 3.4024 3.6568 3.6568 3.7127 3.7127 3.8515 3.8515 3.9551 3.9551 4.0493 4.0493 4.2289 4.2289 4.6744 4.6744 4.7643 4.7643 4.9323 4.9323 5.0403 5.0403 5.0893 5.0893 5.3271 5.3271 5.6558 5.6558 5.8745 5.8745 6.1320 6.1320 7.9553 7.9553 k = 0.1528-0.1080 0.6124 ( 4468 PWs) bands (ev): -11.2195 -11.2195 -11.1934 -11.1934 -11.0661 -11.0661 -10.8686 -10.8686 0.5896 0.5896 0.6598 0.6598 1.0909 1.0909 1.3191 1.3191 1.8686 1.8686 1.9875 1.9875 2.0817 2.0817 2.2188 2.2188 2.5264 2.5264 2.6506 2.6506 3.1336 3.1336 3.3937 3.3937 3.6623 3.6623 3.7018 3.7018 3.8208 3.8208 3.8961 3.8961 4.0311 4.0311 4.2153 4.2153 4.6201 4.6201 4.7245 4.7245 4.8953 4.8953 4.9784 4.9784 5.0404 5.0404 5.3030 5.3030 5.6487 5.6487 5.8715 5.8715 6.1291 6.1291 7.9312 7.9312 k = 0.1389-0.0982 0.6124 ( 4470 PWs) bands (ev): -11.2220 -11.2220 -11.1948 -11.1948 -11.0587 -11.0587 -10.8778 -10.8778 0.6317 0.6317 0.7133 0.7133 1.1055 1.1055 1.3386 1.3386 1.9103 1.9103 2.0152 2.0152 2.1006 2.1006 2.2249 2.2249 2.5474 2.5474 2.6671 2.6671 3.1289 3.1289 3.3781 3.3781 3.6666 3.6666 3.6764 3.6764 3.8067 3.8067 3.8302 3.8302 4.0201 4.0201 4.2131 4.2131 4.5667 4.5667 4.6872 4.6872 4.8557 4.8557 4.9145 4.9145 4.9964 4.9964 5.2822 5.2822 5.6426 5.6426 5.8688 5.8688 6.1265 6.1265 7.9097 7.9097 k = 0.1250-0.0884 0.6124 ( 4464 PWs) bands (ev): -11.2243 -11.2243 -11.1961 -11.1961 -11.0511 -11.0511 -10.8872 -10.8872 0.6719 0.6719 0.7660 0.7660 1.1192 1.1192 1.3562 1.3562 1.9357 1.9357 2.0559 2.0559 2.1206 2.1206 2.2342 2.2342 2.5671 2.5671 2.6832 2.6832 3.1242 3.1242 3.3555 3.3555 3.6361 3.6361 3.6700 3.6700 3.7686 3.7686 3.8068 3.8068 4.0113 4.0113 4.2200 4.2200 4.5153 4.5153 4.6528 4.6528 4.8140 4.8140 4.8501 4.8501 4.9560 4.9560 5.2643 5.2643 5.6374 5.6374 5.8665 5.8665 6.1241 6.1241 7.8908 7.8908 k = 0.1111-0.0786 0.6124 ( 4470 PWs) bands (ev): -11.2264 -11.2264 -11.1974 -11.1974 -11.0433 -11.0433 -10.8966 -10.8966 0.7095 0.7095 0.8172 0.8172 1.1315 1.1315 1.3717 1.3717 1.9475 1.9475 2.1052 2.1052 2.1410 2.1410 2.2484 2.2484 2.5843 2.5843 2.6992 2.6992 3.1185 3.1185 3.3264 3.3264 3.5856 3.5856 3.6711 3.6711 3.7181 3.7181 3.8144 3.8144 4.0058 4.0058 4.2332 4.2332 4.4670 4.4670 4.6221 4.6221 4.7708 4.7708 4.7867 4.7867 4.9180 4.9180 5.2492 5.2492 5.6329 5.6329 5.8643 5.8643 6.1220 6.1220 7.8741 7.8741 k = 0.0972-0.0687 0.6124 ( 4486 PWs) bands (ev): -11.2283 -11.2283 -11.1985 -11.1985 -11.0353 -11.0353 -10.9061 -10.9061 0.7441 0.7441 0.8664 0.8664 1.1423 1.1423 1.3848 1.3848 1.9522 1.9522 2.1516 2.1516 2.1614 2.1614 2.2727 2.2727 2.5985 2.5985 2.7155 2.7155 3.1107 3.1107 3.2917 3.2917 3.5312 3.5312 3.6577 3.6577 3.6896 3.6896 3.8269 3.8269 4.0039 4.0039 4.2507 4.2507 4.4228 4.4228 4.5959 4.5959 4.7233 4.7233 4.7284 4.7284 4.8822 4.8822 5.2367 5.2367 5.6292 5.6292 5.8625 5.8625 6.1201 6.1201 7.8597 7.8597 k = 0.0833-0.0589 0.6124 ( 4456 PWs) bands (ev): -11.2300 -11.2300 -11.1994 -11.1994 -11.0271 -11.0271 -10.9155 -10.9155 0.7753 0.7753 0.9130 0.9130 1.1513 1.1513 1.3956 1.3956 1.9534 1.9534 2.1792 2.1792 2.1869 2.1869 2.3136 2.3136 2.6090 2.6090 2.7322 2.7322 3.0995 3.0995 3.2515 3.2515 3.4808 3.4808 3.6242 3.6242 3.6862 3.6862 3.8427 3.8427 4.0049 4.0049 4.2708 4.2708 4.3844 4.3844 4.5747 4.5747 4.6644 4.6644 4.6839 4.6839 4.8484 4.8484 5.2264 5.2264 5.6260 5.6260 5.8610 5.8610 6.1185 6.1185 7.8475 7.8475 k = 0.0694-0.0491 0.6124 ( 4454 PWs) bands (ev): -11.2315 -11.2315 -11.2002 -11.2002 -11.0187 -11.0187 -10.9250 -10.9250 0.8025 0.8025 0.9560 0.9560 1.1582 1.1582 1.4040 1.4040 1.9530 1.9530 2.1967 2.1967 2.2071 2.2071 2.3700 2.3700 2.6161 2.6161 2.7483 2.7483 3.0837 3.0837 3.2058 3.2058 3.4411 3.4411 3.5902 3.5902 3.6867 3.6867 3.8606 3.8606 4.0072 4.0072 4.2924 4.2924 4.3534 4.3534 4.5589 4.5589 4.6080 4.6080 4.6407 4.6407 4.8168 4.8168 5.2181 5.2181 5.6234 5.6234 5.8597 5.8597 6.1171 6.1171 7.8373 7.8373 k = 0.0556-0.0393 0.6124 ( 4466 PWs) bands (ev): -11.2327 -11.2327 -11.2009 -11.2009 -11.0103 -11.0103 -10.9343 -10.9343 0.8254 0.8254 0.9948 0.9948 1.1626 1.1626 1.4102 1.4102 1.9518 1.9518 2.2105 2.2105 2.2210 2.2210 2.4345 2.4345 2.6205 2.6205 2.7622 2.7622 3.0619 3.0619 3.1575 3.1575 3.4150 3.4150 3.5591 3.5591 3.6874 3.6874 3.8791 3.8791 4.0093 4.0093 4.3113 4.3113 4.3351 4.3351 4.5480 4.5480 4.5557 4.5557 4.5990 4.5990 4.7881 4.7881 5.2116 5.2116 5.6213 5.6213 5.8586 5.8586 6.1160 6.1160 7.8291 7.8291 k = 0.0417-0.0295 0.6124 ( 4462 PWs) bands (ev): -11.2336 -11.2336 -11.2015 -11.2015 -11.0018 -11.0018 -10.9435 -10.9435 0.8436 0.8436 1.0282 1.0282 1.1646 1.1646 1.4144 1.4144 1.9506 1.9506 2.2193 2.2193 2.2330 2.2330 2.5013 2.5013 2.6232 2.6232 2.7718 2.7718 3.0314 3.0314 3.1149 3.1149 3.4012 3.4012 3.5322 3.5322 3.6879 3.6879 3.8966 3.8966 4.0102 4.0102 4.3087 4.3087 4.3490 4.3490 4.5092 4.5092 4.5383 4.5383 4.5625 4.5625 4.7631 4.7631 5.2067 5.2067 5.6197 5.6197 5.8578 5.8578 6.1151 6.1151 7.8227 7.8227 k = 0.0278-0.0196 0.6124 ( 4456 PWs) bands (ev): -11.2343 -11.2343 -11.2019 -11.2019 -10.9935 -10.9935 -10.9524 -10.9524 0.8569 0.8569 1.0549 1.0549 1.1642 1.1642 1.4169 1.4169 1.9495 1.9495 2.2243 2.2243 2.2430 2.2430 2.5647 2.5647 2.6262 2.6262 2.7736 2.7736 2.9932 2.9932 3.0865 3.0865 3.3959 3.3959 3.5105 3.5105 3.6883 3.6883 3.9111 3.9111 4.0099 4.0099 4.3034 4.3034 4.3760 4.3760 4.4707 4.4707 4.5115 4.5115 4.5485 4.5485 4.7432 4.7432 5.2033 5.2033 5.6186 5.6186 5.8572 5.8572 6.1145 6.1145 7.8182 7.8182 k = 0.0139-0.0098 0.6124 ( 4456 PWs) bands (ev): -11.2347 -11.2347 -11.2021 -11.2021 -10.9859 -10.9859 -10.9603 -10.9603 0.8649 0.8649 1.0728 1.0728 1.1625 1.1625 1.4182 1.4182 1.9489 1.9489 2.2269 2.2269 2.2495 2.2495 2.6072 2.6072 2.6405 2.6405 2.7647 2.7647 2.9601 2.9601 3.0714 3.0714 3.3952 3.3952 3.4959 3.4959 3.6885 3.6885 3.9207 3.9207 4.0091 4.0091 4.3028 4.3028 4.4059 4.4059 4.4443 4.4443 4.4758 4.4758 4.5472 4.5472 4.7301 4.7301 5.2014 5.2014 5.6180 5.6180 5.8569 5.8569 6.1142 6.1142 7.8155 7.8155 k = 0.0000 0.0000 0.6124 ( 4434 PWs) bands (ev): -11.2349 -11.2349 -11.2022 -11.2022 -10.9820 -10.9820 -10.9643 -10.9643 0.8676 0.8676 1.0793 1.0793 1.1615 1.1615 1.4186 1.4186 1.9486 1.9486 2.2277 2.2277 2.2518 2.2518 2.6143 2.6143 2.6606 2.6606 2.7549 2.7549 2.9472 2.9472 3.0667 3.0667 3.3954 3.3954 3.4907 3.4907 3.6886 3.6886 3.9241 3.9241 4.0087 4.0087 4.3035 4.3035 4.4284 4.4284 4.4425 4.4425 4.4431 4.4431 4.5473 4.5473 4.7255 4.7255 5.2007 5.2007 5.6177 5.6177 5.8568 5.8568 6.1141 6.1141 7.8146 7.8146 k = 0.0000 0.0000 0.6124 ( 4434 PWs) bands (ev): -11.2349 -11.2349 -11.2022 -11.2022 -10.9820 -10.9820 -10.9643 -10.9643 0.8676 0.8676 1.0793 1.0793 1.1615 1.1615 1.4186 1.4186 1.9486 1.9486 2.2277 2.2277 2.2518 2.2518 2.6143 2.6143 2.6606 2.6606 2.7549 2.7549 2.9472 2.9472 3.0667 3.0667 3.3954 3.3954 3.4907 3.4907 3.6886 3.6886 3.9241 3.9241 4.0087 4.0087 4.3035 4.3035 4.4284 4.4284 4.4425 4.4425 4.4431 4.4431 4.5473 4.5473 4.7255 4.7255 5.2007 5.2007 5.6177 5.6177 5.8568 5.8568 6.1141 6.1141 7.8146 7.8146 k = 0.0000 0.0000 0.5954 ( 4454 PWs) bands (ev): -11.2389 -11.2389 -11.1983 -11.1983 -10.9820 -10.9820 -10.9644 -10.9644 0.8689 0.8689 1.0804 1.0804 1.1630 1.1630 1.4197 1.4197 1.9496 1.9496 2.2276 2.2276 2.2516 2.2516 2.6141 2.6141 2.6608 2.6608 2.7553 2.7553 2.9470 2.9470 3.0674 3.0674 3.3945 3.3945 3.4906 3.4906 3.6894 3.6894 3.9237 3.9237 4.0088 4.0088 4.3031 4.3031 4.4244 4.4244 4.4425 4.4425 4.4461 4.4461 4.5482 4.5482 4.7260 4.7260 5.1997 5.1997 5.6162 5.6162 5.8550 5.8550 6.1115 6.1115 7.7955 7.7955 k = 0.0000 0.0000 0.5784 ( 4454 PWs) bands (ev): -11.2478 -11.2478 -11.1899 -11.1899 -10.9820 -10.9820 -10.9645 -10.9645 0.8728 0.8728 1.0839 1.0839 1.1674 1.1674 1.4231 1.4231 1.9524 1.9524 2.2271 2.2271 2.2509 2.2509 2.6134 2.6134 2.6612 2.6612 2.7567 2.7567 2.9466 2.9466 3.0694 3.0694 3.3917 3.3917 3.4905 3.4905 3.6919 3.6919 3.9227 3.9227 4.0092 4.0092 4.3018 4.3018 4.4161 4.4161 4.4431 4.4431 4.4510 4.4510 4.5506 4.5506 4.7273 4.7273 5.1966 5.1966 5.6118 5.6118 5.8497 5.8497 6.1038 6.1038 7.7466 7.7466 k = 0.0000 0.0000 0.5613 ( 4470 PWs) bands (ev): -11.2587 -11.2587 -11.1799 -11.1799 -10.9821 -10.9821 -10.9648 -10.9648 0.8794 0.8794 1.0896 1.0896 1.1747 1.1747 1.4287 1.4287 1.9571 1.9571 2.2262 2.2262 2.2498 2.2498 2.6122 2.6122 2.6619 2.6619 2.7590 2.7590 2.9459 2.9459 3.0728 3.0728 3.3871 3.3871 3.4902 3.4902 3.6959 3.6959 3.9210 3.9210 4.0098 4.0098 4.2996 4.2996 4.4060 4.4060 4.4439 4.4439 4.4559 4.4559 4.5543 4.5543 4.7296 4.7296 5.1916 5.1916 5.6043 5.6043 5.8410 5.8410 6.0910 6.0910 7.6807 7.6807 k = 0.0000 0.0000 0.5443 ( 4466 PWs) bands (ev): -11.2702 -11.2702 -11.1695 -11.1695 -10.9823 -10.9823 -10.9651 -10.9651 0.8885 0.8885 1.0976 1.0976 1.1850 1.1850 1.4366 1.4366 1.9636 1.9636 2.2251 2.2251 2.2482 2.2482 2.6107 2.6107 2.6629 2.6629 2.7620 2.7620 2.9450 2.9450 3.0775 3.0775 3.3809 3.3809 3.4899 3.4899 3.7013 3.7013 3.9188 3.9188 4.0105 4.0105 4.2964 4.2964 4.3949 4.3949 4.4450 4.4450 4.4607 4.4607 4.5587 4.5587 4.7328 4.7328 5.1846 5.1846 5.5938 5.5938 5.8289 5.8289 6.0733 6.0733 7.6050 7.6050 k = 0.0000 0.0000 0.5273 ( 4466 PWs) bands (ev): -11.2822 -11.2822 -11.1590 -11.1590 -10.9824 -10.9824 -10.9656 -10.9656 0.9002 0.9002 1.1078 1.1078 1.1981 1.1981 1.4466 1.4466 1.9719 1.9719 2.2236 2.2236 2.2463 2.2463 2.6088 2.6088 2.6641 2.6641 2.7659 2.7659 2.9437 2.9437 3.0836 3.0836 3.3733 3.3733 3.4897 3.4897 3.7080 3.7080 3.9162 3.9162 4.0110 4.0110 4.2922 4.2922 4.3831 4.3831 4.4461 4.4461 4.4654 4.4654 4.5633 4.5633 4.7370 4.7370 5.1756 5.1756 5.5805 5.5805 5.8136 5.8136 6.0509 6.0509 7.5228 7.5228 k = 0.0000 0.0000 0.5103 ( 4470 PWs) bands (ev): -11.2944 -11.2944 -11.1486 -11.1486 -10.9826 -10.9826 -10.9661 -10.9661 0.9145 0.9145 1.1203 1.1203 1.2140 1.2140 1.4588 1.4588 1.9820 1.9820 2.2217 2.2217 2.2441 2.2441 2.6067 2.6067 2.6657 2.6657 2.7706 2.7706 2.9422 2.9422 3.0912 3.0912 3.3644 3.3644 3.4895 3.4895 3.7156 3.7156 3.9133 3.9133 4.0112 4.0112 4.2868 4.2868 4.3709 4.3709 4.4471 4.4471 4.4703 4.4703 4.5676 4.5676 4.7421 4.7421 5.1648 5.1648 5.5642 5.5642 5.7950 5.7950 6.0239 6.0239 7.4359 7.4359 k = 0.0000 0.0000 0.4933 ( 4458 PWs) bands (ev): -11.3066 -11.3066 -11.1385 -11.1385 -10.9829 -10.9829 -10.9668 -10.9668 0.9313 0.9313 1.1349 1.1349 1.2326 1.2326 1.4730 1.4730 1.9936 1.9936 2.2196 2.2196 2.2415 2.2415 2.6044 2.6044 2.6674 2.6674 2.7759 2.7759 2.9405 2.9405 3.1001 3.1001 3.3545 3.3545 3.4896 3.4896 3.7242 3.7242 3.9101 3.9101 4.0111 4.0111 4.2802 4.2802 4.3586 4.3586 4.4479 4.4479 4.4757 4.4757 4.5714 4.5714 4.7483 4.7483 5.1523 5.1523 5.5451 5.5451 5.7735 5.7735 5.9925 5.9925 7.3450 7.3450 k = 0.0000 0.0000 0.4763 ( 4458 PWs) bands (ev): -11.3189 -11.3189 -11.1286 -11.1286 -10.9831 -10.9831 -10.9675 -10.9675 0.9505 0.9505 1.1517 1.1517 1.2539 1.2539 1.4893 1.4893 2.0068 2.0068 2.2172 2.2172 2.2387 2.2387 2.6021 2.6021 2.6695 2.6695 2.7819 2.7819 2.9385 2.9385 3.1105 3.1105 3.3436 3.3436 3.4901 3.4901 3.7334 3.7334 3.9067 3.9067 4.0106 4.0106 4.2722 4.2722 4.3461 4.3461 4.4483 4.4483 4.4816 4.4816 4.5745 4.5745 4.7552 4.7552 5.1380 5.1380 5.5231 5.5231 5.7491 5.7491 5.9572 5.9572 7.2510 7.2510 k = 0.0000 0.0000 0.4593 ( 4454 PWs) bands (ev): -11.3312 -11.3312 -11.1189 -11.1189 -10.9834 -10.9834 -10.9683 -10.9683 0.9721 0.9721 1.1706 1.1706 1.2777 1.2777 1.5076 1.5076 2.0213 2.0213 2.2146 2.2146 2.2357 2.2357 2.5999 2.5999 2.6717 2.6717 2.7885 2.7885 2.9363 2.9363 3.1222 3.1222 3.3320 3.3320 3.4911 3.4911 3.7431 3.7431 3.9032 3.9032 4.0096 4.0096 4.2629 4.2629 4.3337 4.3337 4.4484 4.4484 4.4879 4.4879 4.5766 4.5766 4.7627 4.7627 5.1223 5.1223 5.4984 5.4984 5.7220 5.7220 5.9181 5.9181 7.1542 7.1542 k = 0.0000 0.0000 0.4423 ( 4450 PWs) bands (ev): -11.3434 -11.3434 -11.1096 -11.1096 -10.9837 -10.9837 -10.9692 -10.9692 0.9961 0.9961 1.1914 1.1914 1.3040 1.3040 1.5277 1.5277 2.0368 2.0368 2.2120 2.2120 2.2326 2.2326 2.5978 2.5978 2.6741 2.6741 2.7956 2.7956 2.9338 2.9338 3.1352 3.1352 3.3196 3.3196 3.4928 3.4928 3.7533 3.7533 3.8996 3.8996 4.0082 4.0082 4.2523 4.2523 4.3213 4.3213 4.4479 4.4479 4.4947 4.4947 4.5779 4.5779 4.7705 4.7705 5.1052 5.1052 5.4711 5.4711 5.6925 5.6925 5.8756 5.8756 7.0551 7.0551 k = 0.0000 0.0000 0.4253 ( 4456 PWs) bands (ev): -11.3555 -11.3555 -11.1006 -11.1006 -10.9841 -10.9841 -10.9701 -10.9701 1.0224 1.0224 1.2142 1.2142 1.3326 1.3326 1.5495 1.5495 2.0531 2.0531 2.2095 2.2095 2.2298 2.2298 2.5959 2.5959 2.6767 2.6767 2.8032 2.8032 2.9311 2.9311 3.1495 3.1495 3.3066 3.3066 3.4953 3.4953 3.7638 3.7638 3.8960 3.8960 4.0064 4.0064 4.2405 4.2405 4.3088 4.3088 4.4468 4.4468 4.5019 4.5019 4.5783 4.5783 4.7782 4.7782 5.0871 5.0871 5.4412 5.4412 5.6608 5.6608 5.8301 5.8301 6.9540 6.9540 k = 0.0000 0.0000 0.4082 ( 4440 PWs) bands (ev): -11.3674 -11.3674 -11.0919 -11.0919 -10.9844 -10.9844 -10.9711 -10.9711 1.0508 1.0508 1.2389 1.2389 1.3635 1.3635 1.5731 1.5731 2.0694 2.0694 2.2069 2.2069 2.2280 2.2280 2.5945 2.5945 2.6795 2.6795 2.8111 2.8111 2.9282 2.9282 3.1648 3.1648 3.2933 3.2933 3.4989 3.4989 3.7745 3.7745 3.8923 3.8923 4.0043 4.0043 4.2276 4.2276 4.2962 4.2962 4.4451 4.4451 4.5092 4.5092 4.5781 4.5781 4.7853 4.7853 5.0682 5.0682 5.4088 5.4088 5.6271 5.6271 5.7821 5.7821 6.8512 6.8512 k = 0.0000 0.0000 0.3912 ( 4446 PWs) bands (ev): -11.3792 -11.3792 -11.0835 -11.0835 -10.9848 -10.9848 -10.9721 -10.9721 1.0813 1.0813 1.2654 1.2654 1.3964 1.3964 1.5982 1.5982 2.0851 2.0851 2.2040 2.2040 2.2282 2.2282 2.5936 2.5936 2.6823 2.6823 2.8193 2.8193 2.9250 2.9250 3.1806 3.1806 3.2800 3.2800 3.5036 3.5036 3.7853 3.7853 3.8886 3.8886 4.0020 4.0020 4.2137 4.2137 4.2833 4.2833 4.4425 4.4425 4.5164 4.5164 4.5773 4.5773 4.7911 4.7911 5.0489 5.0489 5.3742 5.3742 5.5916 5.5916 5.7320 5.7320 6.7470 6.7470 k = 0.0000 0.0000 0.3742 ( 4452 PWs) bands (ev): -11.3908 -11.3908 -11.0755 -11.0755 -10.9852 -10.9852 -10.9732 -10.9732 1.1138 1.1138 1.2934 1.2934 1.4312 1.4312 1.6246 1.6246 2.0989 2.0989 2.2001 2.2001 2.2322 2.2322 2.5932 2.5932 2.6853 2.6853 2.8276 2.8276 2.9216 2.9216 3.1959 3.1959 3.2677 3.2677 3.5096 3.5096 3.7961 3.7961 3.8850 3.8850 3.9998 3.9998 4.1991 4.1991 4.2701 4.2701 4.4391 4.4391 4.5232 4.5232 4.5763 4.5763 4.7949 4.7949 5.0297 5.0297 5.3375 5.3375 5.5546 5.5546 5.6803 5.6803 6.6417 6.6417 k = 0.0000 0.0000 0.3572 ( 4456 PWs) bands (ev): -11.4021 -11.4021 -11.0679 -11.0679 -10.9856 -10.9856 -10.9743 -10.9743 1.1481 1.1481 1.3230 1.3230 1.4678 1.4678 1.6523 1.6523 2.1100 2.1100 2.1953 2.1953 2.2411 2.2411 2.5936 2.5936 2.6883 2.6883 2.8361 2.8361 2.9178 2.9178 3.2072 3.2072 3.2600 3.2600 3.5171 3.5171 3.8067 3.8067 3.8817 3.8817 3.9978 3.9978 4.1837 4.1837 4.2565 4.2565 4.4346 4.4346 4.5292 4.5292 4.5755 4.5755 4.7959 4.7959 5.0110 5.0110 5.2990 5.2990 5.5161 5.5161 5.6276 5.6276 6.5355 6.5355 k = 0.0000 0.0000 0.3402 ( 4450 PWs) bands (ev): -11.4131 -11.4131 -11.0607 -11.0607 -10.9860 -10.9860 -10.9755 -10.9755 1.1841 1.1841 1.3539 1.3539 1.5059 1.5059 1.6810 1.6810 2.1179 2.1179 2.1896 2.1896 2.2554 2.2554 2.5948 2.5948 2.6914 2.6914 2.8444 2.8444 2.9137 2.9137 3.2072 3.2072 3.2638 3.2638 3.5262 3.5262 3.8171 3.8171 3.8786 3.8786 3.9962 3.9962 4.1677 4.1677 4.2426 4.2426 4.4290 4.4290 4.5337 4.5337 4.5755 4.5755 4.7935 4.7935 4.9930 4.9930 5.2590 5.2590 5.4765 5.4765 5.5748 5.5748 6.4287 6.4287 k = 0.0000 0.0000 0.3232 ( 4456 PWs) bands (ev): -11.4238 -11.4238 -11.0538 -11.0538 -10.9864 -10.9864 -10.9767 -10.9767 1.2217 1.2217 1.3860 1.3860 1.5453 1.5453 1.7105 1.7105 2.1227 2.1227 2.1834 2.1834 2.2747 2.2747 2.5968 2.5968 2.6945 2.6945 2.8524 2.8524 2.9093 2.9093 3.1963 3.1963 3.2787 3.2787 3.5371 3.5371 3.8270 3.8270 3.8762 3.8762 3.9954 3.9954 4.1510 4.1510 4.2285 4.2285 4.4221 4.4221 4.5359 4.5359 4.5769 4.5769 4.7870 4.7870 4.9756 4.9756 5.2179 5.2179 5.4359 5.4359 5.5227 5.5227 6.3216 6.3216 k = 0.0000 0.0000 0.3062 ( 4452 PWs) bands (ev): -11.4342 -11.4342 -11.0473 -11.0473 -10.9869 -10.9869 -10.9778 -10.9778 1.2606 1.2606 1.4191 1.4191 1.5858 1.5858 1.7407 1.7407 2.1255 2.1255 2.1768 2.1768 2.2979 2.2979 2.5998 2.5998 2.6976 2.6976 2.8599 2.8599 2.9046 2.9046 3.1805 3.1805 3.2987 3.2987 3.5498 3.5498 3.8359 3.8359 3.8748 3.8748 3.9956 3.9956 4.1337 4.1337 4.2144 4.2144 4.4139 4.4139 4.5356 4.5356 4.5799 4.5799 4.7766 4.7766 4.9580 4.9580 5.1761 5.1761 5.3946 5.3946 5.4725 5.4725 6.2144 6.2144 k = 0.0000 0.0000 0.2892 ( 4452 PWs) bands (ev): -11.4442 -11.4442 -11.0411 -11.0411 -10.9873 -10.9873 -10.9790 -10.9790 1.3007 1.3007 1.4529 1.4529 1.6271 1.6271 1.7712 1.7712 2.1271 2.1271 2.1700 2.1700 2.3241 2.3241 2.6038 2.6038 2.7007 2.7007 2.8662 2.8662 2.9000 2.9000 3.1624 3.1624 3.3208 3.3208 3.5645 3.5645 3.8432 3.8432 3.8750 3.8750 3.9970 3.9970 4.1157 4.1157 4.2005 4.2005 4.4044 4.4044 4.5329 4.5329 4.5841 4.5841 4.7626 4.7626 4.9386 4.9386 5.1339 5.1339 5.3529 5.3529 5.4253 5.4253 6.1074 6.1074 k = 0.0000 0.0000 0.2722 ( 4456 PWs) bands (ev): -11.4538 -11.4538 -11.0353 -11.0353 -10.9877 -10.9877 -10.9802 -10.9802 1.3417 1.3417 1.4871 1.4871 1.6689 1.6689 1.8018 1.8018 2.1282 2.1282 2.1634 2.1634 2.3525 2.3525 2.6088 2.6088 2.7037 2.7037 2.8703 2.8703 2.8963 2.8963 3.1430 3.1430 3.3439 3.3439 3.5813 3.5813 3.8485 3.8485 3.8774 3.8774 3.9999 3.9999 4.0972 4.0972 4.1871 4.1871 4.3934 4.3934 4.5283 4.5283 4.5886 4.5886 4.7461 4.7461 4.9157 4.9157 5.0915 5.0915 5.3115 5.3115 5.3825 5.3825 6.0010 6.0010 k = 0.0000 0.0000 0.2552 ( 4452 PWs) bands (ev): -11.4630 -11.4630 -11.0299 -11.0299 -10.9881 -10.9881 -10.9813 -10.9813 1.3833 1.3833 1.5216 1.5216 1.7109 1.7109 1.8324 1.8324 2.1295 2.1295 2.1571 2.1571 2.3824 2.3824 2.6150 2.6150 2.7067 2.7067 2.8704 2.8704 2.8950 2.8950 3.1225 3.1225 3.3677 3.3677 3.6003 3.6003 3.8519 3.8519 3.8820 3.8820 4.0043 4.0043 4.0782 4.0782 4.1743 4.1743 4.3811 4.3811 4.5221 4.5221 4.5925 4.5925 4.7285 4.7285 4.8878 4.8878 5.0485 5.0485 5.2709 5.2709 5.3455 5.3455 5.8953 5.8953 k = 0.0000 0.0000 0.2381 ( 4448 PWs) bands (ev): -11.4717 -11.4717 -11.0249 -11.0249 -10.9886 -10.9886 -10.9824 -10.9824 1.4254 1.4254 1.5558 1.5558 1.7527 1.7527 1.8625 1.8625 2.1312 2.1312 2.1517 2.1517 2.4133 2.4133 2.6225 2.6225 2.7097 2.7097 2.8661 2.8661 2.8963 2.8963 3.1011 3.1011 3.3916 3.3916 3.6216 3.6216 3.8544 3.8544 3.8879 3.8879 4.0103 4.0103 4.0593 4.0593 4.1625 4.1625 4.3676 4.3676 4.5144 4.5144 4.5949 4.5949 4.7111 4.7111 4.8545 4.8545 5.0041 5.0041 5.2311 5.2311 5.3156 5.3156 5.7907 5.7907 k = 0.0000 0.0000 0.2211 ( 4458 PWs) bands (ev): -11.4799 -11.4799 -11.0202 -11.0202 -10.9890 -10.9890 -10.9835 -10.9835 1.4675 1.4675 1.5894 1.5894 1.7937 1.7937 1.8921 1.8921 2.1331 2.1331 2.1478 2.1478 2.4448 2.4448 2.6313 2.6313 2.7127 2.7127 2.8588 2.8588 2.8985 2.8985 3.0790 3.0790 3.4153 3.4153 3.6452 3.6452 3.8571 3.8571 3.8942 3.8942 4.0168 4.0168 4.0418 4.0418 4.1518 4.1518 4.3529 4.3529 4.5049 4.5049 4.5944 4.5944 4.6956 4.6956 4.8167 4.8167 4.9577 4.9577 5.1921 5.1921 5.2934 5.2934 5.6875 5.6875 k = 0.0000 0.0000 0.2041 ( 4448 PWs) bands (ev): -11.4876 -11.4876 -11.0159 -11.0159 -10.9893 -10.9893 -10.9846 -10.9846 1.5092 1.5092 1.6220 1.6220 1.8335 1.8335 1.9209 1.9209 2.1339 2.1339 2.1474 2.1474 2.4764 2.4764 2.6414 2.6414 2.7156 2.7156 2.8497 2.8497 2.9000 2.9000 3.0563 3.0563 3.4384 3.4384 3.6711 3.6711 3.8607 3.8607 3.9004 3.9004 4.0151 4.0151 4.0350 4.0350 4.1423 4.1423 4.3374 4.3374 4.4936 4.4936 4.5896 4.5896 4.6833 4.6833 4.7761 4.7761 4.9094 4.9094 5.1537 5.1537 5.2784 5.2784 5.5861 5.5861 k = 0.0000 0.0000 0.1871 ( 4434 PWs) bands (ev): -11.4948 -11.4948 -11.0120 -11.0120 -10.9897 -10.9897 -10.9856 -10.9856 1.5503 1.5503 1.6529 1.6529 1.8716 1.8716 1.9488 1.9488 2.1331 2.1331 2.1515 2.1515 2.5078 2.5078 2.6530 2.6530 2.7185 2.7185 2.8394 2.8394 2.9003 2.9003 3.0331 3.0331 3.4605 3.4605 3.6991 3.6991 3.8658 3.8658 3.9060 3.9060 4.0013 4.0013 4.0435 4.0435 4.1342 4.1342 4.3212 4.3212 4.4801 4.4801 4.5797 4.5797 4.6729 4.6729 4.7366 4.7366 4.8598 4.8598 5.1158 5.1158 5.2693 5.2693 5.4869 5.4869 k = 0.0000 0.0000 0.1701 ( 4434 PWs) bands (ev): -11.5015 -11.5015 -11.0084 -11.0084 -10.9900 -10.9900 -10.9865 -10.9865 1.5900 1.5900 1.6818 1.6818 1.9073 1.9073 1.9756 1.9756 2.1325 2.1325 2.1586 2.1586 2.5385 2.5385 2.6660 2.6660 2.7214 2.7214 2.8281 2.8281 2.8987 2.8987 3.0097 3.0097 3.4812 3.4812 3.7290 3.7290 3.8727 3.8727 3.9108 3.9108 3.9880 3.9880 4.0558 4.0558 4.1276 4.1276 4.3046 4.3046 4.4640 4.4640 4.5645 4.5645 4.6561 4.6561 4.7080 4.7080 4.8100 4.8100 5.0789 5.0789 5.2642 5.2642 5.3907 5.3907 k = 0.0000 0.0000 0.1531 ( 4420 PWs) bands (ev): -11.5075 -11.5075 -11.0052 -11.0052 -10.9904 -10.9904 -10.9873 -10.9873 1.6281 1.6281 1.7081 1.7081 1.9403 1.9403 2.0009 2.0009 2.1338 2.1338 2.1677 2.1677 2.5683 2.5683 2.6804 2.6804 2.7244 2.7244 2.8160 2.8160 2.8949 2.8949 2.9864 2.9864 3.5000 3.5000 3.7604 3.7604 3.8815 3.8815 3.9144 3.9144 3.9784 3.9784 4.0697 4.0697 4.1227 4.1227 4.2881 4.2881 4.4452 4.4452 4.5437 4.5437 4.6259 4.6259 4.6991 4.6991 4.7612 4.7612 5.0430 5.0430 5.2587 5.2587 5.3011 5.3011 k = 0.0000 0.0000 0.1361 ( 4438 PWs) bands (ev): -11.5130 -11.5130 -11.0023 -11.0023 -10.9907 -10.9907 -10.9881 -10.9881 1.6638 1.6638 1.7314 1.7314 1.9703 1.9703 2.0241 2.0241 2.1377 2.1377 2.1781 2.1781 2.5969 2.5969 2.6959 2.6959 2.7275 2.7275 2.8034 2.8034 2.8888 2.8888 2.9633 2.9633 3.5163 3.5163 3.7926 3.7926 3.8919 3.8919 3.9174 3.9174 3.9737 3.9737 4.0847 4.0847 4.1197 4.1197 4.2719 4.2719 4.4235 4.4235 4.5149 4.5149 4.5948 4.5948 4.6992 4.6992 4.7157 4.7157 5.0085 5.0085 5.2011 5.2011 5.2692 5.2692 k = 0.0000 0.0000 0.1191 ( 4430 PWs) bands (ev): -11.5179 -11.5179 -10.9998 -10.9998 -10.9909 -10.9909 -10.9888 -10.9888 1.6966 1.6966 1.7515 1.7515 1.9974 1.9974 2.0440 2.0440 2.1450 2.1450 2.1893 2.1893 2.6244 2.6244 2.7122 2.7122 2.7308 2.7308 2.7905 2.7905 2.8801 2.8801 2.9409 2.9409 3.5297 3.5297 3.8247 3.8247 3.9024 3.9024 3.9228 3.9228 3.9738 3.9738 4.1005 4.1005 4.1188 4.1188 4.2564 4.2564 4.3989 4.3989 4.4773 4.4773 4.5707 4.5707 4.6697 4.6697 4.7068 4.7068 4.9755 4.9755 5.1173 5.1173 5.2693 5.2693 k = 0.0000 0.0000 0.1021 ( 4439 PWs) bands (ev): -11.5221 -11.5221 -10.9976 -10.9976 -10.9912 -10.9912 -10.9894 -10.9894 1.7259 1.7259 1.7682 1.7682 2.0217 2.0217 2.0600 2.0600 2.1557 2.1557 2.2006 2.2006 2.6506 2.6506 2.7284 2.7284 2.7343 2.7343 2.7779 2.7779 2.8690 2.8690 2.9194 2.9194 3.5398 3.5398 3.8553 3.8553 3.9103 3.9103 3.9352 3.9352 3.9776 3.9776 4.1168 4.1168 4.1202 4.1202 4.2421 4.2421 4.3720 4.3720 4.4339 4.4339 4.5532 4.5532 4.6305 4.6305 4.7136 4.7136 4.9439 4.9439 5.0379 5.0379 5.2714 5.2714 k = 0.0000 0.0000 0.0851 ( 4443 PWs) bands (ev): -11.5258 -11.5258 -10.9958 -10.9958 -10.9914 -10.9914 -10.9899 -10.9899 1.7513 1.7513 1.7818 1.7818 2.0432 2.0432 2.0722 2.0722 2.1687 2.1687 2.2116 2.2116 2.6759 2.6759 2.7374 2.7374 2.7443 2.7443 2.7664 2.7664 2.8559 2.8559 2.8986 2.8986 3.5467 3.5467 3.8830 3.8830 3.9171 3.9171 3.9538 3.9538 3.9842 3.9842 4.1234 4.1234 4.1337 4.1337 4.2293 4.2293 4.3434 4.3434 4.3887 4.3887 4.5397 4.5397 4.5957 4.5957 4.7218 4.7218 4.9125 4.9125 4.9666 4.9666 5.2740 5.2740 k = 0.0000 0.0000 0.0680 ( 4439 PWs) bands (ev): -11.5287 -11.5287 -10.9943 -10.9943 -10.9915 -10.9915 -10.9903 -10.9903 1.7722 1.7722 1.7923 1.7923 2.0618 2.0618 2.0815 2.0815 2.1821 2.1821 2.2218 2.2218 2.7005 2.7005 2.7396 2.7396 2.7546 2.7546 2.7616 2.7616 2.8416 2.8416 2.8783 2.8783 3.5507 3.5507 3.9062 3.9062 3.9251 3.9251 3.9756 3.9756 3.9933 3.9933 4.1283 4.1283 4.1507 4.1507 4.2185 4.2185 4.3143 4.3143 4.3446 4.3446 4.5290 4.5290 4.5660 4.5660 4.7310 4.7310 4.8748 4.8748 4.9122 4.9122 5.2765 5.2765 k = 0.0000 0.0000 0.0510 ( 4453 PWs) bands (ev): -11.5311 -11.5311 -10.9933 -10.9933 -10.9916 -10.9916 -10.9907 -10.9907 1.7885 1.7885 1.8001 1.8001 2.0770 2.0770 2.0884 2.0884 2.1941 2.1941 2.2304 2.2304 2.7243 2.7243 2.7369 2.7369 2.7548 2.7548 2.7719 2.7719 2.8271 2.8271 2.8581 2.8581 3.5525 3.5525 3.9242 3.9242 3.9335 3.9335 3.9978 3.9978 4.0053 4.0053 4.1336 4.1336 4.1674 4.1674 4.2100 4.2100 4.2863 4.2863 4.3039 4.3039 4.5204 4.5204 4.5419 4.5419 4.7405 4.7405 4.8276 4.8276 4.8803 4.8803 5.2787 5.2787 k = 0.0000 0.0000 0.0340 ( 4443 PWs) bands (ev): -11.5327 -11.5327 -10.9926 -10.9926 -10.9915 -10.9915 -10.9908 -10.9908 1.8002 1.8002 1.8054 1.8054 2.0883 2.0883 2.0935 2.0935 2.2034 2.2034 2.2371 2.2371 2.7309 2.7309 2.7481 2.7481 2.7591 2.7591 2.7811 2.7811 2.8137 2.8137 2.8374 2.8374 3.5530 3.5530 3.9369 3.9369 3.9408 3.9408 4.0178 4.0178 4.0194 4.0194 4.1374 4.1374 4.1824 4.1824 4.2037 4.2037 4.2621 4.2621 4.2700 4.2700 4.5140 4.5140 4.5237 4.5237 4.7495 4.7495 4.7863 4.7863 4.8595 4.8595 5.2804 5.2804 k = 0.0000 0.0000 0.0170 ( 4417 PWs) bands (ev): -11.5337 -11.5337 -10.9924 -10.9924 -10.9914 -10.9914 -10.9909 -10.9909 1.8071 1.8071 1.8086 1.8086 2.0953 2.0953 2.0966 2.0966 2.2093 2.2093 2.2413 2.2413 2.7267 2.7267 2.7642 2.7642 2.7710 2.7710 2.7871 2.7871 2.8029 2.8029 2.8163 2.8163 3.5530 3.5530 3.9444 3.9444 3.9455 3.9455 4.0320 4.0320 4.0323 4.0323 4.1388 4.1388 4.1934 4.1934 4.1993 4.1993 4.2452 4.2452 4.2471 4.2471 4.5098 4.5098 4.5122 4.5122 4.7549 4.7549 4.7610 4.7610 4.8458 4.8458 5.2815 5.2815 k = 0.0000 0.0000 0.0000 ( 4417 PWs) bands (ev): -11.5341 -11.5341 -10.9923 -10.9923 -10.9914 -10.9914 -10.9909 -10.9909 1.8094 1.8094 1.8096 1.8096 2.0976 2.0976 2.0978 2.0978 2.2113 2.2113 2.2428 2.2428 2.7251 2.7251 2.7669 2.7669 2.7896 2.7896 2.7898 2.7898 2.7980 2.7980 2.7981 2.7981 3.5529 3.5529 3.9469 3.9469 3.9471 3.9471 4.0375 4.0375 4.0377 4.0377 4.1389 4.1389 4.1973 4.1973 4.1975 4.1975 4.2391 4.2391 4.2391 4.2391 4.5082 4.5082 4.5084 4.5084 4.7486 4.7486 4.7608 4.7608 4.8408 4.8408 5.2818 5.2818 k = 0.0000 0.0000 0.0000 ( 4417 PWs) bands (ev): -11.5341 -11.5341 -10.9923 -10.9923 -10.9914 -10.9914 -10.9909 -10.9909 1.8094 1.8094 1.8096 1.8096 2.0976 2.0976 2.0978 2.0978 2.2113 2.2113 2.2428 2.2428 2.7251 2.7251 2.7669 2.7669 2.7896 2.7896 2.7898 2.7898 2.7980 2.7980 2.7981 2.7981 3.5529 3.5529 3.9469 3.9469 3.9471 3.9471 4.0375 4.0375 4.0377 4.0377 4.1389 4.1389 4.1973 4.1973 4.1975 4.1975 4.2391 4.2391 4.2391 4.2391 4.5082 4.5082 4.5084 4.5084 4.7486 4.7486 4.7608 4.7608 4.8408 4.8408 5.2818 5.2818 k = 0.0057 0.0080 0.0139 ( 4417 PWs) bands (ev): -11.5337 -11.5337 -10.9924 -10.9924 -10.9914 -10.9914 -10.9909 -10.9909 1.8077 1.8077 1.8079 1.8079 2.0957 2.0957 2.0962 2.0962 2.2093 2.2093 2.2413 2.2413 2.7267 2.7267 2.7642 2.7642 2.7714 2.7714 2.7863 2.7863 2.8032 2.8032 2.8164 2.8164 3.5530 3.5530 3.9447 3.9447 3.9451 3.9451 4.0318 4.0318 4.0324 4.0324 4.1390 4.1390 4.1932 4.1932 4.1993 4.1993 4.2460 4.2460 4.2463 4.2463 4.5107 4.5107 4.5114 4.5114 4.7546 4.7546 4.7614 4.7614 4.8459 4.8459 5.2814 5.2814 k = 0.0114 0.0161 0.0278 ( 4441 PWs) bands (ev): -11.5327 -11.5327 -10.9925 -10.9925 -10.9915 -10.9915 -10.9910 -10.9910 1.8027 1.8027 1.8029 1.8029 2.0897 2.0897 2.0921 2.0921 2.2033 2.2033 2.2371 2.2371 2.7311 2.7311 2.7496 2.7496 2.7585 2.7585 2.7791 2.7791 2.8139 2.8139 2.8381 2.8381 3.5531 3.5531 3.9385 3.9385 3.9388 3.9388 4.0163 4.0163 4.0206 4.0206 4.1393 4.1393 4.1818 4.1818 4.2029 4.2029 4.2654 4.2654 4.2661 4.2661 4.5180 4.5180 4.5203 4.5203 4.7489 4.7489 4.7866 4.7866 4.8600 4.8600 5.2804 5.2804 k = 0.0170 0.0241 0.0418 ( 4444 PWs) bands (ev): -11.5311 -11.5311 -10.9927 -10.9927 -10.9917 -10.9917 -10.9911 -10.9911 1.7941 1.7941 1.7945 1.7945 2.0802 2.0802 2.0857 2.0857 2.1937 2.1937 2.2303 2.2303 2.7279 2.7279 2.7375 2.7375 2.7530 2.7530 2.7684 2.7684 2.8270 2.8270 2.8595 2.8595 3.5528 3.5528 3.9263 3.9263 3.9300 3.9300 3.9943 3.9943 4.0092 4.0092 4.1383 4.1383 4.1674 4.1674 4.2065 4.2065 4.2931 4.2931 4.2942 4.2942 4.5307 4.5307 4.5340 4.5340 4.7400 4.7400 4.8247 4.8247 4.8839 4.8839 5.2787 5.2787 k = 0.0227 0.0321 0.0557 ( 4444 PWs) bands (ev): -11.5287 -11.5287 -10.9930 -10.9930 -10.9919 -10.9919 -10.9913 -10.9913 1.7818 1.7818 1.7825 1.7825 2.0673 2.0673 2.0775 2.0775 2.1807 2.1807 2.2213 2.2213 2.7064 2.7064 2.7408 2.7408 2.7532 2.7532 2.7544 2.7544 2.8416 2.8416 2.8801 2.8801 3.5516 3.5516 3.9074 3.9074 3.9210 3.9210 3.9687 3.9687 4.0023 4.0023 4.1281 4.1281 4.1601 4.1601 4.2100 4.2100 4.3239 4.3239 4.3271 4.3271 4.5499 4.5499 4.5516 4.5516 4.7319 4.7319 4.8610 4.8610 4.9256 4.9256 5.2764 5.2764 k = 0.0284 0.0402 0.0696 ( 4438 PWs) bands (ev): -11.5257 -11.5257 -10.9934 -10.9934 -10.9922 -10.9922 -10.9915 -10.9915 1.7659 1.7659 1.7669 1.7669 2.0516 2.0516 2.0683 2.0683 2.1652 2.1652 2.2107 2.2107 2.6851 2.6851 2.7352 2.7352 2.7394 2.7394 2.7625 2.7625 2.8571 2.8571 2.8997 2.8997 3.5490 3.5490 3.8840 3.8840 3.9121 3.9121 3.9428 3.9428 4.0002 4.0002 4.1065 4.1065 4.1638 4.1638 4.2140 4.2140 4.3543 4.3543 4.3616 4.3616 4.5724 4.5724 4.5763 4.5763 4.7261 4.7261 4.8881 4.8881 4.9884 4.9884 5.2738 5.2738 k = 0.0341 0.0482 0.0835 ( 4444 PWs) bands (ev): -11.5221 -11.5221 -10.9940 -10.9940 -10.9925 -10.9925 -10.9918 -10.9918 1.7462 1.7462 1.7476 1.7476 2.0331 2.0331 2.0586 2.0586 2.1478 2.1478 2.1989 2.1989 2.6641 2.6641 2.7170 2.7170 2.7337 2.7337 2.7746 2.7746 2.8731 2.8731 2.9179 2.9179 3.5446 3.5446 3.8587 3.8587 3.8979 3.8979 3.9246 3.9246 4.0014 4.0014 4.0805 4.0805 4.1722 4.1722 4.2183 4.2183 4.3821 4.3821 4.3950 4.3950 4.5961 4.5961 4.6104 4.6104 4.7239 4.7239 4.9111 4.9111 5.0646 5.0646 5.2710 5.2710 k = 0.0398 0.0562 0.0974 ( 4438 PWs) bands (ev): -11.5178 -11.5178 -10.9946 -10.9946 -10.9928 -10.9928 -10.9922 -10.9922 1.7230 1.7230 1.7249 1.7249 2.0117 2.0117 2.0491 2.0491 2.1294 2.1294 2.1866 2.1866 2.6432 2.6432 2.6956 2.6956 2.7296 2.7296 2.7876 2.7876 2.8891 2.8891 2.9342 2.9342 3.5383 3.5383 3.8329 3.8329 3.8737 3.8737 3.9209 3.9209 4.0053 4.0053 4.0527 4.0527 4.1828 4.1828 4.2231 4.2231 4.4067 4.4067 4.4248 4.4248 4.6228 4.6228 4.6518 4.6518 4.7263 4.7263 4.9327 4.9327 5.1489 5.1489 5.2686 5.2686 k = 0.0455 0.0643 0.1113 ( 4438 PWs) bands (ev): -11.5129 -11.5129 -10.9954 -10.9954 -10.9933 -10.9933 -10.9926 -10.9926 1.6967 1.6967 1.6991 1.6991 1.9873 1.9873 2.0401 2.0401 2.1108 2.1108 2.1745 2.1745 2.6225 2.6225 2.6727 2.6727 2.7261 2.7261 2.8008 2.8008 2.9046 2.9046 2.9484 2.9484 3.5306 3.5306 3.8074 3.8074 3.8466 3.8466 3.9249 3.9249 4.0113 4.0113 4.0238 4.0238 4.1947 4.1947 4.2282 4.2282 4.4283 4.4283 4.4489 4.4489 4.6530 4.6530 4.6992 4.6992 4.7338 4.7338 4.9541 4.9541 5.2359 5.2359 5.2698 5.2698 k = 0.0511 0.0723 0.1253 ( 4432 PWs) bands (ev): -11.5074 -11.5074 -10.9963 -10.9963 -10.9938 -10.9938 -10.9931 -10.9931 1.6676 1.6676 1.6705 1.6705 1.9597 1.9597 2.0317 2.0317 2.0923 2.0923 2.1631 2.1631 2.6021 2.6021 2.6489 2.6489 2.7230 2.7230 2.8139 2.8139 2.9193 2.9193 2.9602 2.9602 3.5219 3.5219 3.7828 3.7828 3.8199 3.8199 3.9333 3.9333 3.9947 3.9947 4.0192 4.0192 4.2070 4.2070 4.2338 4.2338 4.4477 4.4477 4.4670 4.4670 4.6863 4.6863 4.7465 4.7465 4.7512 4.7512 4.9753 4.9753 5.2610 5.2610 5.3383 5.3383 k = 0.0568 0.0804 0.1392 ( 4438 PWs) bands (ev): -11.5013 -11.5013 -10.9973 -10.9973 -10.9943 -10.9943 -10.9937 -10.9937 1.6363 1.6363 1.6398 1.6398 1.9292 1.9292 2.0241 2.0241 2.0739 2.0739 2.1531 2.1531 2.5819 2.5819 2.6245 2.6245 2.7204 2.7204 2.8264 2.8264 2.9328 2.9328 2.9693 2.9693 3.5131 3.5131 3.7591 3.7591 3.7945 3.7945 3.9434 3.9434 3.9671 3.9671 4.0290 4.0290 4.2189 4.2189 4.2397 4.2397 4.4657 4.4657 4.4799 4.4799 4.7213 4.7213 4.7641 4.7641 4.8063 4.8063 4.9964 4.9964 5.2617 5.2617 5.4361 5.4361 k = 0.0625 0.0884 0.1531 ( 4426 PWs) bands (ev): -11.4946 -11.4946 -10.9985 -10.9985 -10.9950 -10.9950 -10.9944 -10.9944 1.6036 1.6036 1.6075 1.6075 1.8962 1.8962 2.0173 2.0173 2.0555 2.0555 2.1449 2.1449 2.5620 2.5620 2.6000 2.6000 2.7182 2.7182 2.8381 2.8381 2.9446 2.9446 2.9756 2.9756 3.5047 3.5047 3.7364 3.7364 3.7705 3.7705 3.9312 3.9312 3.9643 3.9643 4.0405 4.0405 4.2295 4.2295 4.2460 4.2460 4.4828 4.4828 4.4899 4.4899 4.7553 4.7553 4.7864 4.7864 4.8635 4.8635 5.0174 5.0174 5.2637 5.2637 5.5374 5.5374 k = 0.0682 0.0964 0.1670 ( 4438 PWs) bands (ev): -11.4874 -11.4874 -10.9997 -10.9997 -10.9958 -10.9958 -10.9951 -10.9951 1.5700 1.5700 1.5743 1.5743 1.8613 1.8613 2.0110 2.0110 2.0369 2.0369 2.1388 2.1388 2.5425 2.5425 2.5756 2.5756 2.7163 2.7163 2.8486 2.8486 2.9546 2.9546 2.9789 2.9789 3.4972 3.4972 3.7148 3.7148 3.7483 3.7483 3.9027 3.9027 3.9798 3.9798 4.0537 4.0537 4.2380 4.2380 4.2525 4.2525 4.4990 4.4990 4.4994 4.4994 4.7855 4.7855 4.8136 4.8136 4.9218 4.9218 5.0381 5.0381 5.2686 5.2686 5.6410 5.6410 k = 0.0739 0.1045 0.1809 ( 4432 PWs) bands (ev): -11.4796 -11.4796 -11.0011 -11.0011 -10.9966 -10.9966 -10.9961 -10.9961 1.5360 1.5360 1.5408 1.5408 1.8252 1.8252 2.0052 2.0052 2.0179 2.0179 2.1347 2.1347 2.5235 2.5235 2.5516 2.5516 2.7147 2.7147 2.8576 2.8576 2.9625 2.9625 2.9793 2.9793 3.4910 3.4910 3.6942 3.6942 3.7279 3.7279 3.8734 3.8734 3.9972 3.9972 4.0684 4.0684 4.2437 4.2437 4.2594 4.2594 4.5092 4.5092 4.5157 4.5157 4.8120 4.8120 4.8430 4.8430 4.9806 4.9806 5.0584 5.0584 5.2774 5.2774 5.7461 5.7461 k = 0.0795 0.1125 0.1948 ( 4435 PWs) bands (ev): -11.4713 -11.4713 -11.0026 -11.0026 -10.9977 -10.9977 -10.9971 -10.9971 1.5022 1.5022 1.5074 1.5074 1.7884 1.7884 1.9987 1.9987 1.9999 1.9999 2.1325 2.1325 2.5049 2.5049 2.5281 2.5281 2.7135 2.7135 2.8650 2.8650 2.9682 2.9682 2.9767 2.9767 3.4863 3.4863 3.6745 3.6745 3.7092 3.7092 3.8446 3.8446 4.0150 4.0150 4.0843 4.0843 4.2463 4.2463 4.2668 4.2668 4.5217 4.5217 4.5319 4.5319 4.8368 4.8368 4.8705 4.8705 5.0391 5.0391 5.0783 5.0783 5.2909 5.2909 5.8523 5.8523 k = 0.0852 0.1205 0.2088 ( 4441 PWs) bands (ev): -11.4625 -11.4625 -11.0042 -11.0042 -10.9988 -10.9988 -10.9982 -10.9982 1.4691 1.4691 1.4747 1.4747 1.7516 1.7516 1.9794 1.9794 1.9947 1.9947 2.1318 2.1318 2.4868 2.4868 2.5053 2.5053 2.7125 2.7125 2.8703 2.8703 2.9714 2.9714 2.9719 2.9719 3.4830 3.4830 3.6556 3.6556 3.6923 3.6923 3.8167 3.8167 4.0325 4.0325 4.1012 4.1012 4.2458 4.2458 4.2747 4.2747 4.5369 4.5369 4.5481 4.5481 4.8609 4.8609 4.8940 4.8940 5.0969 5.0969 5.0975 5.0975 5.3096 5.3096 5.9590 5.9590 k = 0.0909 0.1286 0.2227 ( 4441 PWs) bands (ev): -11.4533 -11.4533 -11.0059 -11.0059 -11.0001 -11.0001 -10.9995 -10.9995 1.4371 1.4371 1.4431 1.4431 1.7153 1.7153 1.9601 1.9601 1.9898 1.9898 2.1326 2.1326 2.4693 2.4693 2.4833 2.4833 2.7118 2.7118 2.8734 2.8734 2.9633 2.9633 2.9735 2.9735 3.4809 3.4809 3.6374 3.6374 3.6767 3.6767 3.7902 3.7902 4.0486 4.0486 4.1185 4.1185 4.2428 4.2428 4.2834 4.2834 4.5551 4.5551 4.5645 4.5645 4.8846 4.8846 4.9124 4.9124 5.1161 5.1161 5.1536 5.1536 5.3335 5.3335 6.0657 6.0657 k = 0.0966 0.1366 0.2366 ( 4435 PWs) bands (ev): -11.4436 -11.4436 -11.0077 -11.0077 -11.0016 -11.0016 -11.0010 -11.0010 1.4066 1.4066 1.4130 1.4130 1.6799 1.6799 1.9409 1.9409 1.9849 1.9849 2.1344 2.1344 2.4524 2.4524 2.4624 2.4624 2.7113 2.7113 2.8741 2.8741 2.9528 2.9528 2.9733 2.9733 3.4798 3.4798 3.6198 3.6198 3.6621 3.6621 3.7660 3.7660 4.0625 4.0625 4.1358 4.1358 4.2383 4.2383 4.2932 4.2932 4.5759 4.5759 4.5810 4.5810 4.9077 4.9077 4.9262 4.9262 5.1343 5.1343 5.2088 5.2088 5.3619 5.3619 6.1721 6.1721 k = 0.1023 0.1446 0.2505 ( 4447 PWs) bands (ev): -11.4334 -11.4334 -11.0097 -11.0097 -11.0032 -11.0032 -11.0026 -11.0026 1.3778 1.3778 1.3847 1.3847 1.6458 1.6458 1.9222 1.9222 1.9800 1.9800 2.1371 2.1371 2.4362 2.4362 2.4425 2.4425 2.7109 2.7109 2.8721 2.8721 2.9399 2.9399 2.9715 2.9715 3.4792 3.4792 3.6028 3.6028 3.6477 3.6477 3.7450 3.7450 4.0730 4.0730 4.1523 4.1523 4.2332 4.2332 4.3046 4.3046 4.5977 4.5977 4.5990 4.5990 4.9279 4.9279 4.9383 4.9383 5.1519 5.1519 5.2621 5.2621 5.3937 5.3937 6.2778 6.2778 k = 0.1080 0.1527 0.2644 ( 4441 PWs) bands (ev): -11.4229 -11.4229 -11.0117 -11.0117 -11.0050 -11.0050 -11.0044 -11.0044 1.3512 1.3512 1.3585 1.3585 1.6134 1.6134 1.9039 1.9039 1.9749 1.9749 2.1404 2.1404 2.4205 2.4205 2.4238 2.4238 2.7107 2.7107 2.8673 2.8673 2.9251 2.9251 2.9685 2.9685 3.4786 3.4786 3.5862 3.5862 3.6325 3.6325 3.7286 3.7286 4.0792 4.0792 4.1673 4.1673 4.2289 4.2289 4.3179 4.3179 4.6148 4.6148 4.6237 4.6237 4.9377 4.9377 4.9572 4.9572 5.1692 5.1692 5.3133 5.3133 5.4276 5.4276 6.3823 6.3823 k = 0.1136 0.1607 0.2784 ( 4447 PWs) bands (ev): -11.4120 -11.4120 -11.0139 -11.0139 -11.0070 -11.0070 -11.0063 -11.0063 1.3269 1.3269 1.3347 1.3347 1.5830 1.5830 1.8862 1.8862 1.9697 1.9697 2.1441 2.1441 2.4054 2.4054 2.4064 2.4064 2.7104 2.7104 2.8599 2.8599 2.9085 2.9085 2.9644 2.9644 3.4774 3.4774 3.5701 3.5701 3.6160 3.6160 3.7176 3.7176 4.0801 4.0801 4.1801 4.1801 4.2262 4.2262 4.3337 4.3337 4.6321 4.6321 4.6498 4.6498 4.9419 4.9419 4.9793 4.9793 5.1860 5.1860 5.3622 5.3622 5.4627 5.4627 6.4854 6.4854 k = 0.1193 0.1687 0.2923 ( 4441 PWs) bands (ev): -11.4007 -11.4007 -11.0161 -11.0161 -11.0092 -11.0092 -11.0084 -11.0084 1.3051 1.3051 1.3135 1.3135 1.5549 1.5549 1.8692 1.8692 1.9643 1.9643 2.1479 2.1479 2.3904 2.3904 2.3909 2.3909 2.7100 2.7100 2.8501 2.8501 2.8903 2.8903 2.9592 2.9592 3.4749 3.4749 3.5545 3.5545 3.5987 3.5987 3.7119 3.7119 4.0755 4.0755 4.1902 4.1902 4.2254 4.2254 4.3521 4.3521 4.6498 4.6498 4.6768 4.6768 4.9442 4.9442 5.0015 5.0015 5.2022 5.2022 5.4086 5.4086 5.4980 5.4980 6.5866 6.5866 k = 0.1250 0.1768 0.3062 ( 4441 PWs) bands (ev): -11.3891 -11.3891 -11.0185 -11.0185 -11.0116 -11.0116 -11.0107 -11.0107 1.2861 1.2861 1.2950 1.2950 1.5293 1.5293 1.8531 1.8531 1.9585 1.9585 2.1514 2.1514 2.3761 2.3761 2.3769 2.3769 2.7091 2.7091 2.8382 2.8382 2.8709 2.8709 2.9531 2.9531 3.4701 3.4701 3.5393 3.5393 3.5820 3.5820 3.7109 3.7109 4.0658 4.0658 4.1975 4.1975 4.2261 4.2261 4.3730 4.3730 4.6679 4.6679 4.7043 4.7043 4.9459 4.9459 5.0235 5.0235 5.2178 5.2178 5.4523 5.4523 5.5326 5.5326 6.6857 6.6857 k = 0.1307 0.1848 0.3201 ( 4435 PWs) bands (ev): -11.3772 -11.3772 -11.0210 -11.0210 -11.0142 -11.0142 -11.0132 -11.0132 1.2699 1.2699 1.2795 1.2795 1.5064 1.5064 1.8378 1.8378 1.9525 1.9525 2.1545 2.1545 2.3631 2.3631 2.3634 2.3634 2.7075 2.7075 2.8249 2.8249 2.8505 2.8505 2.9460 2.9460 3.4619 3.4619 3.5245 3.5245 3.5678 3.5678 3.7136 3.7136 4.0520 4.0520 4.2021 4.2021 4.2272 4.2272 4.3962 4.3962 4.6865 4.6865 4.7321 4.7321 4.9477 4.9477 5.0452 5.0452 5.2328 5.2328 5.4932 5.4932 5.5661 5.5661 6.7823 6.7823 k = 0.1364 0.1928 0.3340 ( 4432 PWs) bands (ev): -11.3651 -11.3651 -11.0236 -11.0236 -11.0169 -11.0169 -11.0159 -11.0159 1.2567 1.2567 1.2670 1.2670 1.4865 1.4865 1.8236 1.8236 1.9461 1.9461 2.1567 2.1567 2.3497 2.3497 2.3526 2.3526 2.7045 2.7045 2.8111 2.8111 2.8293 2.8293 2.9378 2.9378 3.4496 3.4496 3.5103 3.5103 3.5573 3.5573 3.7192 3.7192 4.0350 4.0350 4.2041 4.2041 4.2280 4.2280 4.4211 4.4211 4.7055 4.7055 4.7597 4.7597 4.9502 4.9502 5.0666 5.0666 5.2472 5.2472 5.5311 5.5311 5.5980 5.5980 6.8761 6.8761 k = 0.1420 0.2009 0.3479 ( 4438 PWs) bands (ev): -11.3527 -11.3527 -11.0263 -11.0263 -11.0199 -11.0199 -11.0188 -11.0188 1.2466 1.2466 1.2578 1.2578 1.4697 1.4697 1.8104 1.8104 1.9392 1.9392 2.1577 2.1577 2.3362 2.3362 2.3438 2.3438 2.6993 2.6993 2.7979 2.7979 2.8076 2.8076 2.9287 2.9287 3.4334 3.4334 3.4967 3.4967 3.5507 3.5507 3.7269 3.7269 4.0156 4.0156 4.2039 4.2039 4.2278 4.2278 4.4473 4.4473 4.7250 4.7250 4.7869 4.7869 4.9537 4.9537 5.0877 5.0877 5.2608 5.2608 5.5659 5.5659 5.6278 5.6278 6.9669 6.9669 k = 0.1477 0.2089 0.3619 ( 4435 PWs) bands (ev): -11.3401 -11.3401 -11.0291 -11.0291 -11.0231 -11.0231 -11.0218 -11.0218 1.2398 1.2398 1.2517 1.2517 1.4561 1.4561 1.7983 1.7983 1.9319 1.9319 2.1572 2.1572 2.3227 2.3227 2.3368 2.3368 2.6911 2.6911 2.7855 2.7855 2.7866 2.7866 2.9185 2.9185 3.4142 3.4142 3.4839 3.4839 3.5475 3.5475 3.7361 3.7361 3.9945 3.9945 4.2018 4.2018 4.2260 4.2260 4.4745 4.4745 4.7451 4.7451 4.8132 4.8132 4.9587 4.9587 5.1084 5.1084 5.2738 5.2738 5.5974 5.5974 5.6554 5.6554 7.0545 7.0545 k = 0.1534 0.2170 0.3758 ( 4441 PWs) bands (ev): -11.3273 -11.3273 -11.0320 -11.0320 -11.0265 -11.0265 -11.0251 -11.0251 1.2361 1.2361 1.2491 1.2491 1.4458 1.4458 1.7874 1.7874 1.9242 1.9242 2.1550 2.1550 2.3088 2.3088 2.3315 2.3315 2.6792 2.6792 2.7635 2.7635 2.7781 2.7781 2.9072 2.9072 3.3933 3.3933 3.4719 3.4719 3.5467 3.5467 3.7466 3.7466 3.9721 3.9721 4.1978 4.1978 4.2227 4.2227 4.5022 4.5022 4.7656 4.7656 4.8381 4.8381 4.9654 4.9654 5.1285 5.1285 5.2863 5.2863 5.6257 5.6257 5.6804 5.6804 7.1386 7.1386 k = 0.1591 0.2250 0.3897 ( 4447 PWs) bands (ev): -11.3143 -11.3143 -11.0350 -11.0350 -11.0301 -11.0301 -11.0285 -11.0285 1.2357 1.2357 1.2497 1.2497 1.4389 1.4389 1.7778 1.7778 1.9159 1.9159 2.1511 2.1511 2.2943 2.2943 2.3274 2.3274 2.6641 2.6641 2.7418 2.7418 2.7726 2.7726 2.8948 2.8948 3.3715 3.3715 3.4610 3.4610 3.5475 3.5475 3.7578 3.7578 3.9486 3.9486 4.1922 4.1922 4.2176 4.2176 4.5302 4.5302 4.7867 4.7867 4.8611 4.8611 4.9741 4.9741 5.1480 5.1480 5.2984 5.2984 5.6506 5.6506 5.7028 5.7028 7.2190 7.2190 k = 0.1648 0.2330 0.4036 ( 4441 PWs) bands (ev): -11.3011 -11.3011 -11.0381 -11.0381 -11.0338 -11.0338 -11.0321 -11.0321 1.2385 1.2385 1.2537 1.2537 1.4355 1.4355 1.7695 1.7695 1.9072 1.9072 2.1456 2.1456 2.2790 2.2790 2.3236 2.3236 2.6471 2.6471 2.7205 2.7205 2.7695 2.7695 2.8814 2.8814 3.3496 3.3496 3.4512 3.4512 3.5494 3.5494 3.7694 3.7694 3.9246 3.9246 4.1852 4.1852 4.2111 4.2111 4.5582 4.5582 4.8084 4.8084 4.8815 4.8815 4.9853 4.9853 5.1666 5.1666 5.3104 5.3104 5.6720 5.6720 5.7223 5.7223 7.2957 7.2957 k = 0.1705 0.2411 0.4175 ( 4447 PWs) bands (ev): -11.2879 -11.2879 -11.0413 -11.0413 -11.0378 -11.0378 -11.0359 -11.0359 1.2445 1.2445 1.2611 1.2611 1.4356 1.4356 1.7627 1.7627 1.8980 1.8980 2.1386 2.1386 2.2624 2.2624 2.3191 2.3191 2.6295 2.6295 2.7002 2.7002 2.7679 2.7679 2.8669 2.8669 3.3281 3.3281 3.4429 3.4429 3.5520 3.5520 3.7810 3.7810 3.9003 3.9003 4.1767 4.1767 4.2033 4.2033 4.5861 4.5861 4.8304 4.8304 4.8989 4.8989 4.9988 4.9988 5.1841 5.1841 5.3226 5.3226 5.6898 5.6898 5.7388 5.7388 7.3685 7.3685 k = 0.1761 0.2491 0.4314 ( 4447 PWs) bands (ev): -11.2745 -11.2745 -11.0445 -11.0445 -11.0419 -11.0419 -11.0398 -11.0398 1.2536 1.2536 1.2717 1.2717 1.4392 1.4392 1.7574 1.7574 1.8883 1.8883 2.1304 2.1304 2.2444 2.2444 2.3127 2.3127 2.6130 2.6130 2.6809 2.6809 2.7673 2.7673 2.8515 2.8515 3.3071 3.3071 3.4360 3.4360 3.5552 3.5552 3.7918 3.7918 3.8764 3.8764 4.1670 4.1670 4.1944 4.1944 4.6138 4.6138 4.8529 4.8529 4.9132 4.9132 5.0145 5.0145 5.2002 5.2002 5.3354 5.3354 5.7039 5.7039 5.7523 5.7523 7.4375 7.4375 k = 0.1818 0.2571 0.4454 ( 4447 PWs) bands (ev): -11.2611 -11.2611 -11.0479 -11.0479 -11.0461 -11.0461 -11.0438 -11.0438 1.2657 1.2657 1.2855 1.2855 1.4464 1.4464 1.7537 1.7537 1.8782 1.8782 2.1210 2.1210 2.2247 2.2247 2.3031 2.3031 2.5989 2.5989 2.6631 2.6631 2.7672 2.7672 2.8352 2.8352 3.2871 3.2871 3.4308 3.4308 3.5588 3.5588 3.7999 3.7999 3.8552 3.8552 4.1561 4.1561 4.1848 4.1848 4.6410 4.6410 4.8758 4.8758 4.9245 4.9245 5.0317 5.0317 5.2146 5.2146 5.3490 5.3490 5.7143 5.7143 5.7626 5.7626 7.5025 7.5026 k = 0.1875 0.2652 0.4593 ( 4465 PWs) bands (ev): -11.2476 -11.2476 -11.0514 -11.0514 -11.0505 -11.0505 -11.0479 -11.0479 1.2807 1.2807 1.3023 1.3023 1.4570 1.4570 1.7518 1.7518 1.8676 1.8676 2.1106 2.1106 2.2029 2.2029 2.2891 2.2891 2.5884 2.5884 2.6470 2.6470 2.7672 2.7672 2.8183 2.8183 3.2680 3.2680 3.4274 3.4274 3.5627 3.5627 3.7984 3.7984 3.8433 3.8433 4.1442 4.1442 4.1747 4.1747 4.6677 4.6677 4.8989 4.8989 4.9332 4.9332 5.0495 5.0495 5.2272 5.2272 5.3639 5.3639 5.7209 5.7209 5.7698 5.7698 7.5638 7.5638 k = 0.1932 0.2732 0.4732 ( 4462 PWs) bands (ev): -11.2341 -11.2341 -11.0553 -11.0553 -11.0549 -11.0549 -11.0521 -11.0521 1.2983 1.2983 1.3218 1.3218 1.4710 1.4710 1.7518 1.7518 1.8568 1.8568 2.0993 2.0993 2.1791 2.1791 2.2702 2.2702 2.5820 2.5820 2.6329 2.6329 2.7669 2.7669 2.8007 2.8007 3.2501 3.2501 3.4260 3.4260 3.5668 3.5668 3.7824 3.7824 3.8458 3.8458 4.1312 4.1312 4.1644 4.1644 4.6939 4.6939 4.9222 4.9222 4.9397 4.9397 5.0670 5.0670 5.2379 5.2379 5.3802 5.3802 5.7237 5.7237 5.7740 5.7740 7.6214 7.6214 k = 0.1989 0.2812 0.4871 ( 4456 PWs) bands (ev): -11.2205 -11.2205 -11.0598 -11.0598 -11.0589 -11.0589 -11.0561 -11.0561 1.3182 1.3182 1.3439 1.3439 1.4884 1.4884 1.7539 1.7539 1.8458 1.8458 2.0871 2.0871 2.1529 2.1529 2.2462 2.2462 2.5797 2.5797 2.6209 2.6209 2.7660 2.7660 2.7831 2.7831 3.2335 3.2335 3.4266 3.4266 3.5710 3.5710 3.7599 3.7599 3.8548 3.8548 4.1173 4.1173 4.1543 4.1543 4.7194 4.7194 4.9442 4.9442 4.9456 4.9456 5.0836 5.0836 5.2469 5.2469 5.3979 5.3979 5.7226 5.7226 5.7751 5.7751 7.6754 7.6754 k = 0.2045 0.2893 0.5010 ( 4459 PWs) bands (ev): -11.2070 -11.2070 -11.0646 -11.0646 -11.0632 -11.0632 -11.0600 -11.0600 1.3400 1.3400 1.3680 1.3680 1.5089 1.5089 1.7584 1.7584 1.8349 1.8349 2.0740 2.0740 2.1245 2.1245 2.2176 2.2176 2.5810 2.5810 2.6112 2.6112 2.7610 2.7610 2.7689 2.7689 3.2183 3.2183 3.4294 3.4294 3.5751 3.5751 3.7358 3.7358 3.8656 3.8656 4.1027 4.1027 4.1445 4.1445 4.7442 4.7442 4.9467 4.9467 4.9688 4.9688 5.0987 5.0987 5.2544 5.2544 5.4168 5.4168 5.7177 5.7177 5.7734 5.7734 7.7261 7.7261 k = 0.2102 0.2973 0.5149 ( 4453 PWs) bands (ev): -11.1934 -11.1934 -11.0694 -11.0694 -11.0676 -11.0676 -11.0638 -11.0638 1.3633 1.3633 1.3934 1.3934 1.5325 1.5325 1.7655 1.7655 1.8245 1.8245 2.0599 2.0599 2.0939 2.0939 2.1851 2.1851 2.5850 2.5850 2.6039 2.6039 2.7447 2.7447 2.7654 2.7654 3.2045 3.2045 3.4344 3.4344 3.5790 3.5790 3.7117 3.7117 3.8770 3.8770 4.0873 4.0873 4.1353 4.1353 4.7683 4.7683 4.9474 4.9474 4.9917 4.9917 5.1118 5.1118 5.2608 5.2608 5.4367 5.4367 5.7092 5.7092 5.7693 5.7693 7.7736 7.7736 k = 0.2159 0.3053 0.5289 ( 4471 PWs) bands (ev): -11.1799 -11.1799 -11.0743 -11.0743 -11.0722 -11.0722 -11.0674 -11.0674 1.3874 1.3874 1.4194 1.4194 1.5590 1.5590 1.7756 1.7756 1.8150 1.8150 2.0448 2.0448 2.0615 2.0615 2.1494 2.1494 2.5908 2.5908 2.5991 2.5991 2.7266 2.7266 2.7632 2.7632 3.1922 3.1922 3.4415 3.4415 3.5822 3.5822 3.6884 3.6884 3.8887 3.8887 4.0713 4.0713 4.1268 4.1268 4.7915 4.7915 4.9461 4.9461 5.0141 5.0141 5.1226 5.1226 5.2660 5.2660 5.4573 5.4573 5.6972 5.6972 5.7632 5.7632 7.8183 7.8183 k = 0.2216 0.3134 0.5428 ( 4471 PWs) bands (ev): -11.1665 -11.1665 -11.0793 -11.0793 -11.0770 -11.0770 -11.0711 -11.0711 1.4115 1.4115 1.4447 1.4447 1.5881 1.5881 1.7891 1.7891 1.8071 1.8071 2.0279 2.0279 2.0286 2.0286 2.1113 2.1113 2.5967 2.5967 2.5977 2.5977 2.7087 2.7087 2.7607 2.7607 3.1816 3.1816 3.4508 3.4508 3.5840 3.5840 3.6668 3.6668 3.9005 3.9005 4.0548 4.0548 4.1193 4.1193 4.8137 4.8137 4.9430 4.9430 5.0358 5.0358 5.1308 5.1308 5.2703 5.2703 5.4783 5.4783 5.6821 5.6821 5.7557 5.7557 7.8605 7.8605 k = 0.2273 0.3214 0.5567 ( 4471 PWs) bands (ev): -11.1531 -11.1531 -11.0843 -11.0843 -11.0817 -11.0817 -11.0746 -11.0746 1.4349 1.4349 1.4677 1.4677 1.6196 1.6196 1.8012 1.8012 1.8062 1.8062 1.9941 1.9941 2.0113 2.0113 2.0717 2.0717 2.5968 2.5968 2.6050 2.6050 2.6910 2.6910 2.7579 2.7579 3.1727 3.1727 3.4622 3.4622 3.5827 3.5827 3.6486 3.6486 3.9127 3.9127 4.0379 4.0379 4.1128 4.1128 4.8348 4.8348 4.9381 4.9381 5.0565 5.0565 5.1363 5.1363 5.2735 5.2735 5.4996 5.4996 5.6643 5.6643 5.7475 5.7475 7.9004 7.9004 k = 0.2330 0.3294 0.5706 ( 4471 PWs) bands (ev): -11.1399 -11.1399 -11.0893 -11.0893 -11.0865 -11.0865 -11.0781 -11.0781 1.4565 1.4565 1.4863 1.4863 1.6530 1.6530 1.7972 1.7972 1.8272 1.8272 1.9622 1.9622 1.9928 1.9928 2.0315 2.0315 2.5994 2.5994 2.6120 2.6120 2.6737 2.6737 2.7551 2.7551 3.1658 3.1658 3.4757 3.4757 3.5760 3.5760 3.6360 3.6360 3.9255 3.9255 4.0207 4.0207 4.1076 4.1076 4.8547 4.8547 4.9314 4.9314 5.0758 5.0758 5.1387 5.1387 5.2755 5.2755 5.5208 5.5208 5.6445 5.6445 5.7396 5.7396 7.9383 7.9383 k = 0.2386 0.3375 0.5845 ( 4480 PWs) bands (ev): -11.1268 -11.1268 -11.0943 -11.0943 -11.0913 -11.0913 -11.0814 -11.0814 1.4752 1.4752 1.4986 1.4986 1.6878 1.6878 1.7924 1.7924 1.8517 1.8517 1.9369 1.9369 1.9731 1.9731 1.9922 1.9922 2.6045 2.6045 2.6184 2.6184 2.6569 2.6569 2.7526 2.7526 3.1608 3.1608 3.4910 3.4910 3.5630 3.5630 3.6299 3.6299 3.9390 3.9390 4.0035 4.0035 4.1036 4.1036 4.8729 4.8729 4.9232 4.9232 5.0935 5.0935 5.1376 5.1376 5.2764 5.2764 5.5418 5.5418 5.6234 5.6234 5.7330 5.7330 7.9744 7.9744 k = 0.2443 0.3455 0.5985 ( 4504 PWs) bands (ev): -11.1143 -11.1143 -11.0992 -11.0992 -11.0960 -11.0960 -11.0844 -11.0844 1.4901 1.4901 1.5032 1.5032 1.7229 1.7229 1.7803 1.7803 1.8784 1.8784 1.9259 1.9259 1.9507 1.9507 1.9579 1.9579 2.6122 2.6122 2.6236 2.6236 2.6408 2.6408 2.7508 2.7508 3.1577 3.1577 3.5082 3.5082 3.5458 3.5458 3.6280 3.6280 3.9535 3.9535 3.9863 3.9863 4.1011 4.1011 4.8890 4.8890 4.9135 4.9135 5.1091 5.1091 5.1324 5.1324 5.2765 5.2765 5.5622 5.5622 5.6022 5.6022 5.7284 5.7284 8.0085 8.0086 k = 0.2500 0.3536 0.6124 ( 4504 PWs) bands (ev): -11.1044 -11.1044 -11.1040 -11.1040 -11.0996 -11.0996 -11.0860 -11.0860 1.5000 1.5000 1.5001 1.5001 1.7558 1.7558 1.7558 1.7558 1.8961 1.8961 1.9337 1.9337 1.9344 1.9344 1.9344 1.9344 2.6224 2.6224 2.6226 2.6226 2.6305 2.6305 2.7501 2.7501 3.1568 3.1568 3.5268 3.5268 3.5269 3.5269 3.6277 3.6277 3.9694 3.9694 3.9695 3.9695 4.1002 4.1002 4.9023 4.9023 4.9025 4.9025 5.1225 5.1225 5.1227 5.1227 5.2763 5.2763 5.5819 5.5819 5.5820 5.5820 5.7268 5.7268 8.0363 8.0364 k = 0.2500 0.3536 0.6124 ( 4504 PWs) bands (ev): -11.1044 -11.1044 -11.1040 -11.1040 -11.0996 -11.0996 -11.0860 -11.0860 1.5000 1.5000 1.5001 1.5001 1.7558 1.7558 1.7558 1.7558 1.8961 1.8961 1.9337 1.9337 1.9344 1.9344 1.9344 1.9344 2.6224 2.6224 2.6226 2.6226 2.6305 2.6305 2.7501 2.7501 3.1568 3.1568 3.5268 3.5268 3.5269 3.5269 3.6277 3.6277 3.9694 3.9694 3.9695 3.9695 4.1002 4.1002 4.9023 4.9023 4.9025 4.9025 5.1225 5.1225 5.1227 5.1227 5.2763 5.2763 5.5819 5.5819 5.5820 5.5820 5.7268 5.7268 8.0363 8.0364 k = 0.2557 0.3375 0.6124 ( 4504 PWs) bands (ev): -11.1090 -11.1090 -11.1062 -11.1062 -11.0970 -11.0970 -11.0818 -11.0818 1.4895 1.4895 1.5037 1.5037 1.7215 1.7215 1.7803 1.7803 1.8834 1.8834 1.9157 1.9157 1.9558 1.9558 1.9590 1.9590 2.6081 2.6081 2.6331 2.6331 2.6355 2.6355 2.7509 2.7509 3.1577 3.1577 3.5074 3.5074 3.5468 3.5468 3.6277 3.6277 3.9532 3.9532 3.9869 3.9869 4.1012 4.1012 4.8899 4.8899 4.9122 4.9122 5.1079 5.1079 5.1337 5.1337 5.2767 5.2767 5.5641 5.5641 5.6007 5.6007 5.7285 5.7285 8.0217 8.0217 k = 0.2614 0.3214 0.6124 ( 4483 PWs) bands (ev): -11.1137 -11.1137 -11.1106 -11.1106 -11.0983 -11.0983 -11.0711 -11.0711 1.4725 1.4725 1.4995 1.4995 1.6820 1.6820 1.7863 1.7863 1.8688 1.8688 1.9109 1.9109 1.9893 1.9893 1.9941 1.9941 2.5935 2.5935 2.6363 2.6363 2.6514 2.6514 2.7538 2.7538 3.1606 3.1606 3.4880 3.4880 3.5677 3.5677 3.6274 3.6274 3.9378 3.9378 4.0060 4.0060 4.1042 4.1042 4.8756 4.8756 4.9172 4.9172 5.0888 5.0888 5.1429 5.1429 5.2780 5.2780 5.5498 5.5498 5.6184 5.6184 5.7338 5.7338 8.0101 8.0101 k = 0.2670 0.3053 0.6124 ( 4465 PWs) bands (ev): -11.1184 -11.1184 -11.1150 -11.1150 -11.1011 -11.1011 -11.0589 -11.0589 1.4498 1.4498 1.4861 1.4861 1.6404 1.6404 1.7771 1.7771 1.8491 1.8491 1.9300 1.9300 2.0236 2.0236 2.0354 2.0354 2.5798 2.5798 2.6398 2.6398 2.6703 2.6703 2.7592 2.7592 3.1652 3.1652 3.4691 3.4691 3.5891 3.5891 3.6266 3.6266 3.9239 3.9239 4.0269 4.0269 4.1096 4.1096 4.8591 4.8591 4.9160 4.9160 5.0667 5.0667 5.1511 5.1511 5.2805 5.2805 5.5400 5.5400 5.6350 5.6350 5.7425 5.7425 8.0016 8.0027 k = 0.2727 0.2893 0.6124 ( 4459 PWs) bands (ev): -11.1229 -11.1229 -11.1194 -11.1194 -11.1042 -11.1042 -11.0465 -11.0465 1.4217 1.4217 1.4628 1.4628 1.5987 1.5987 1.7655 1.7655 1.8256 1.8256 1.9599 1.9599 2.0561 2.0561 2.0801 2.0801 2.5676 2.5676 2.6439 2.6439 2.6925 2.6925 2.7678 2.7678 3.1716 3.1716 3.4509 3.4509 3.6105 3.6105 3.6255 3.6255 3.9121 3.9121 4.0496 4.0496 4.1177 4.1177 4.8395 4.8395 4.9076 4.9076 5.0434 5.0434 5.1593 5.1593 5.2842 5.2842 5.5352 5.5352 5.6506 5.6506 5.7542 5.7542 7.9961 7.9964 k = 0.2784 0.2732 0.6124 ( 4465 PWs) bands (ev): -11.1272 -11.1272 -11.1236 -11.1236 -11.1073 -11.1073 -11.0340 -11.0340 1.3884 1.3884 1.4302 1.4302 1.5581 1.5581 1.7560 1.7560 1.8019 1.8019 1.9909 1.9909 2.0846 2.0846 2.1264 2.1264 2.5573 2.5573 2.6492 2.6492 2.7182 2.7182 2.7801 2.7801 3.1798 3.1798 3.4335 3.4335 3.6243 3.6243 3.6313 3.6313 3.9030 3.9030 4.0738 4.0738 4.1287 4.1287 4.8157 4.8157 4.8914 4.8914 5.0213 5.0213 5.1686 5.1686 5.2889 5.2889 5.5353 5.5353 5.6654 5.6654 5.7682 5.7682 7.9935 7.9966 k = 0.2841 0.2571 0.6124 ( 4459 PWs) bands (ev): -11.1314 -11.1314 -11.1277 -11.1277 -11.1104 -11.1104 -11.0216 -11.0216 1.3501 1.3501 1.3900 1.3900 1.5195 1.5195 1.7452 1.7452 1.7831 1.7831 2.0190 2.0190 2.1078 2.1078 2.1727 2.1727 2.5491 2.5491 2.6561 2.6561 2.7474 2.7474 2.7970 2.7970 3.1903 3.1903 3.4176 3.4176 3.6233 3.6233 3.6505 3.6505 3.8978 3.8978 4.0992 4.0992 4.1429 4.1429 4.7871 4.7871 4.8679 4.8679 5.0025 5.0025 5.1797 5.1797 5.2944 5.2944 5.5398 5.5398 5.6796 5.6796 5.7840 5.7840 7.9936 7.9937 k = 0.2898 0.2411 0.6124 ( 4448 PWs) bands (ev): -11.1354 -11.1354 -11.1316 -11.1316 -11.1134 -11.1134 -11.0093 -11.0093 1.3072 1.3072 1.3440 1.3440 1.4832 1.4832 1.7258 1.7258 1.7756 1.7756 2.0413 2.0413 2.1250 2.1250 2.2178 2.2178 2.5427 2.5427 2.6645 2.6645 2.7804 2.7804 2.8190 2.8190 3.2038 3.2038 3.4034 3.4034 3.6228 3.6228 3.6674 3.6674 3.8973 3.8973 4.1253 4.1253 4.1605 4.1605 4.7542 4.7542 4.8383 4.8383 4.9881 4.9881 5.1928 5.1928 5.3007 5.3007 5.5479 5.5479 5.6933 5.6933 5.8010 5.8010 7.9962 8.0028 k = 0.2955 0.2250 0.6124 ( 4448 PWs) bands (ev): -11.1393 -11.1393 -11.1353 -11.1353 -11.1164 -11.1164 -10.9971 -10.9971 1.2602 1.2602 1.2939 1.2939 1.4491 1.4491 1.6997 1.6997 1.7771 1.7771 2.0553 2.0553 2.1370 2.1370 2.2607 2.2607 2.5371 2.5371 2.6737 2.6737 2.8169 2.8169 2.8465 2.8465 3.2213 3.2213 3.3919 3.3919 3.6230 3.6230 3.6816 3.6816 3.9025 3.9025 4.1511 4.1511 4.1818 4.1818 4.7184 4.7184 4.8041 4.8041 4.9783 4.9783 5.2076 5.2076 5.3075 5.3075 5.5590 5.5590 5.7068 5.7068 5.8187 5.8187 8.0014 8.0036 k = 0.3011 0.2089 0.6124 ( 4454 PWs) bands (ev): -11.1429 -11.1429 -11.1388 -11.1388 -11.1194 -11.1194 -10.9851 -10.9851 1.2100 1.2100 1.2408 1.2408 1.4168 1.4168 1.6708 1.6708 1.7826 1.7826 2.0595 2.0595 2.1452 2.1452 2.3007 2.3007 2.5315 2.5315 2.6818 2.6818 2.8564 2.8564 2.8798 2.8798 3.2445 3.2445 3.3835 3.3835 3.6242 3.6242 3.6934 3.6934 3.9133 3.9133 4.1754 4.1754 4.2066 4.2066 4.6822 4.6822 4.7668 4.7668 4.9727 4.9727 5.2238 5.2238 5.3147 5.3147 5.5722 5.5722 5.7201 5.7201 5.8369 5.8369 8.0088 8.0167 k = 0.3068 0.1928 0.6124 ( 4460 PWs) bands (ev): -11.1463 -11.1463 -11.1421 -11.1421 -11.1222 -11.1222 -10.9732 -10.9732 1.1573 1.1573 1.1856 1.1856 1.3860 1.3860 1.6406 1.6406 1.7901 1.7901 2.0536 2.0536 2.1508 2.1508 2.3372 2.3372 2.5249 2.5249 2.6866 2.6866 2.8982 2.8982 2.9184 2.9184 3.2747 3.2747 3.3793 3.3793 3.6263 3.6263 3.7039 3.7039 3.9291 3.9291 4.1963 4.1963 4.2351 4.2351 4.6489 4.6489 4.7280 4.7280 4.9705 4.9705 5.2411 5.2411 5.3223 5.3223 5.5871 5.5871 5.7331 5.7331 5.8553 5.8553 8.0185 8.0210 k = 0.3125 0.1768 0.6124 ( 4472 PWs) bands (ev): -11.1495 -11.1495 -11.1452 -11.1452 -11.1249 -11.1249 -10.9614 -10.9614 1.1029 1.1029 1.1289 1.1289 1.3562 1.3562 1.6098 1.6098 1.7986 1.7986 2.0395 2.0395 2.1534 2.1534 2.3700 2.3700 2.5168 2.5168 2.6859 2.6859 2.9410 2.9410 2.9614 2.9614 3.3133 3.3133 3.3799 3.3799 3.6293 3.6293 3.7150 3.7150 3.9488 3.9488 4.2108 4.2108 4.2673 4.2673 4.6223 4.6223 4.6892 4.6892 4.9713 4.9713 5.2594 5.2594 5.3302 5.3302 5.6031 5.6031 5.7458 5.7458 5.8738 5.8738 8.0300 8.0368 k = 0.3182 0.1607 0.6124 ( 4478 PWs) bands (ev): -11.1525 -11.1525 -11.1481 -11.1481 -11.1275 -11.1275 -10.9498 -10.9498 1.0472 1.0472 1.0712 1.0712 1.3272 1.3272 1.5785 1.5785 1.8075 1.8075 2.0194 2.0194 2.1528 2.1528 2.3990 2.3990 2.5071 2.5071 2.6786 2.6786 2.9832 2.9832 3.0070 3.0070 3.3605 3.3605 3.3862 3.3862 3.6331 3.6331 3.7289 3.7289 3.9708 3.9708 4.2157 4.2157 4.3030 4.3030 4.6068 4.6068 4.6515 4.6515 4.9744 4.9744 5.2783 5.2783 5.3384 5.3384 5.6201 5.6201 5.7584 5.7584 5.8921 5.8921 8.0435 8.0451 k = 0.3239 0.1446 0.6124 ( 4472 PWs) bands (ev): -11.1552 -11.1552 -11.1508 -11.1508 -11.1301 -11.1301 -10.9384 -10.9384 0.9906 0.9906 1.0129 1.0129 1.2990 1.2990 1.5469 1.5469 1.8158 1.8158 1.9953 1.9953 2.1485 2.1485 2.4243 2.4243 2.4956 2.4956 2.6650 2.6650 3.0232 3.0232 3.0532 3.0532 3.3986 3.3986 3.4166 3.4166 3.6377 3.6377 3.7477 3.7477 3.9937 3.9937 4.2087 4.2087 4.3423 4.3423 4.6055 4.6055 4.6164 4.6164 4.9794 4.9794 5.2978 5.2978 5.3468 5.3468 5.6376 5.6376 5.7707 5.7707 5.9103 5.9103 8.0590 8.0629 k = 0.3295 0.1286 0.6124 ( 4463 PWs) bands (ev): -11.1577 -11.1577 -11.1532 -11.1532 -11.1325 -11.1325 -10.9271 -10.9271 0.9336 0.9336 0.9542 0.9542 1.2713 1.2713 1.5151 1.5151 1.8227 1.8227 1.9694 1.9694 2.1407 2.1407 2.4460 2.4460 2.4822 2.4822 2.6462 2.6462 3.0594 3.0594 3.0973 3.0973 3.4190 3.4190 3.4794 3.4794 3.6429 3.6429 3.7730 3.7730 4.0159 4.0159 4.1899 4.1899 4.3848 4.3848 4.5853 4.5853 4.6189 4.6189 4.9862 4.9862 5.3178 5.3178 5.3554 5.3554 5.6556 5.6556 5.7827 5.7827 5.9282 5.9282 8.0762 8.0795 k = 0.3352 0.1125 0.6124 ( 4457 PWs) bands (ev): -11.1600 -11.1600 -11.1554 -11.1554 -11.1348 -11.1348 -10.9161 -10.9161 0.8762 0.8762 0.8953 0.8953 1.2442 1.2442 1.4833 1.4833 1.8260 1.8260 1.9442 1.9442 2.1295 2.1295 2.4643 2.4643 2.4669 2.4669 2.6239 2.6239 3.0903 3.0903 3.1371 3.1371 3.4476 3.4476 3.5483 3.5483 3.6487 3.6487 3.8062 3.8062 4.0358 4.0358 4.1624 4.1624 4.4304 4.4304 4.5597 4.5597 4.6450 4.6450 4.9944 4.9944 5.3382 5.3382 5.3642 5.3642 5.6739 5.6739 5.7944 5.7944 5.9459 5.9459 8.0950 8.0993 k = 0.3409 0.0964 0.6124 ( 4466 PWs) bands (ev): -11.1620 -11.1620 -11.1573 -11.1573 -11.1370 -11.1370 -10.9052 -10.9052 0.8189 0.8189 0.8366 0.8366 1.2176 1.2176 1.4515 1.4515 1.8224 1.8224 1.9239 1.9239 2.1151 2.1151 2.4496 2.4496 2.4791 2.4791 2.5997 2.5997 3.1155 3.1155 3.1711 3.1711 3.4840 3.4840 3.6218 3.6218 3.6552 3.6552 3.8475 3.8475 4.0521 4.0521 4.1298 4.1298 4.4788 4.4788 4.5412 4.5412 4.6810 4.6810 5.0039 5.0039 5.3589 5.3589 5.3732 5.3732 5.6923 5.6923 5.8058 5.8058 5.9631 5.9631 8.1159 8.1179 k = 0.3466 0.0804 0.6124 ( 4472 PWs) bands (ev): -11.1638 -11.1638 -11.1591 -11.1591 -11.1390 -11.1390 -10.8945 -10.8945 0.7618 0.7618 0.7781 0.7781 1.1915 1.1915 1.4197 1.4197 1.8077 1.8077 1.9125 1.9125 2.0978 2.0978 2.4303 2.4303 2.4907 2.4907 2.5753 2.5753 3.1350 3.1350 3.1989 3.1989 3.5265 3.5265 3.6615 3.6615 3.6995 3.6995 3.8964 3.8964 4.0632 4.0632 4.0959 4.0959 4.5294 4.5294 4.5313 4.5313 4.7246 4.7246 5.0145 5.0145 5.3800 5.3800 5.3824 5.3824 5.7108 5.7108 5.8168 5.8168 5.9801 5.9801 8.1380 8.1418 k = 0.3523 0.0643 0.6124 ( 4475 PWs) bands (ev): -11.1654 -11.1654 -11.1606 -11.1606 -11.1410 -11.1410 -10.8841 -10.8841 0.7050 0.7050 0.7201 0.7201 1.1659 1.1659 1.3880 1.3880 1.7826 1.7826 1.9097 1.9097 2.0782 2.0782 2.4094 2.4094 2.4990 2.4990 2.5516 2.5516 3.1496 3.1496 3.2216 3.2216 3.5717 3.5717 3.6695 3.6695 3.7784 3.7784 3.9514 3.9514 4.0642 4.0642 4.0685 4.0685 4.5312 4.5312 4.5820 4.5820 4.7739 4.7739 5.0262 5.0262 5.3918 5.3918 5.4015 5.4015 5.7293 5.7293 5.8275 5.8275 5.9966 5.9966 8.1629 8.1636 k = 0.3580 0.0482 0.6124 ( 4481 PWs) bands (ev): -11.1667 -11.1667 -11.1619 -11.1619 -11.1428 -11.1428 -10.8738 -10.8738 0.6489 0.6489 0.6627 0.6627 1.1410 1.1410 1.3564 1.3564 1.7511 1.7511 1.9112 1.9112 2.0566 2.0566 2.3873 2.3873 2.5041 2.5041 2.5292 2.5292 3.1603 3.1603 3.2402 3.2402 3.6144 3.6144 3.6791 3.6791 3.8578 3.8578 4.0100 4.0100 4.0390 4.0390 4.0688 4.0688 4.5413 4.5413 4.6361 4.6361 4.8280 4.8280 5.0390 5.0390 5.4015 5.4015 5.4232 5.4232 5.7478 5.7478 5.8379 5.8379 6.0128 6.0128 8.1878 8.1898 k = 0.3636 0.0321 0.6124 ( 4481 PWs) bands (ev): -11.1678 -11.1678 -11.1629 -11.1629 -11.1445 -11.1445 -10.8638 -10.8638 0.5934 0.5934 0.6061 0.6061 1.1166 1.1166 1.3251 1.3251 1.7161 1.7161 1.9134 1.9134 2.0341 2.0341 2.3649 2.3649 2.5062 2.5062 2.5084 2.5084 3.1682 3.1682 3.2558 3.2558 3.6475 3.6475 3.6919 3.6919 3.9336 3.9336 4.0282 4.0282 4.0502 4.0502 4.0847 4.0847 4.5613 4.5613 4.6912 4.6912 4.8860 4.8860 5.0529 5.0529 5.4116 5.4116 5.4454 5.4454 5.7662 5.7662 5.8479 5.8479 6.0285 6.0285 8.2156 8.2164 k = 0.3693 0.0161 0.6124 ( 4472 PWs) bands (ev): -11.1687 -11.1687 -11.1638 -11.1638 -11.1461 -11.1461 -10.8541 -10.8541 0.5389 0.5389 0.5504 0.5504 1.0929 1.0929 1.2939 1.2939 1.6794 1.6794 1.9136 1.9136 2.0123 2.0123 2.3430 2.3430 2.4890 2.4890 2.5052 2.5052 3.1744 3.1744 3.2692 3.2692 3.6672 3.6672 3.7053 3.7053 3.9894 3.9894 4.0440 4.0440 4.0527 4.0527 4.1438 4.1438 4.5904 4.5904 4.7469 4.7469 4.9471 4.9471 5.0684 5.0684 5.4221 5.4221 5.4679 5.4679 5.7846 5.7846 5.8576 5.8576 6.0439 6.0439 8.2447 8.2465 k = 0.3750-0.0000 0.6124 ( 4451 PWs) bands (ev): -11.1694 -11.1694 -11.1645 -11.1645 -11.1476 -11.1476 -10.8446 -10.8446 0.4853 0.4853 0.4959 0.4959 1.0698 1.0698 1.2629 1.2629 1.6420 1.6420 1.9085 1.9085 1.9937 1.9937 2.3223 2.3223 2.4708 2.4708 2.5014 2.5014 3.1796 3.1796 3.2809 3.2809 3.6781 3.6781 3.7109 3.7109 4.0217 4.0217 4.0302 4.0302 4.1188 4.1188 4.2066 4.2066 4.6274 4.6274 4.8025 4.8025 5.0095 5.0095 5.0867 5.0867 5.4331 5.4331 5.4908 5.4908 5.8029 5.8029 5.8669 5.8669 6.0588 6.0588 8.2748 8.2768 k = 0.3807-0.0161 0.6124 ( 4469 PWs) bands (ev): -11.1699 -11.1699 -11.1650 -11.1650 -11.1490 -11.1490 -10.8354 -10.8354 0.4330 0.4330 0.4426 0.4426 1.0474 1.0474 1.2321 1.2321 1.6043 1.6043 1.8955 1.8955 1.9812 1.9812 2.3036 2.3036 2.4534 2.4534 2.4950 2.4950 3.1845 3.1845 3.2911 3.2911 3.6824 3.6824 3.7081 3.7081 4.0139 4.0139 4.0597 4.0597 4.1940 4.1940 4.2677 4.2677 4.6715 4.6715 4.8576 4.8576 5.0669 5.0669 5.1139 5.1139 5.4448 5.4448 5.5142 5.5142 5.8210 5.8210 5.8758 5.8758 6.0733 6.0733 8.3079 8.3092 k = 0.3864-0.0321 0.6124 ( 4481 PWs) bands (ev): -11.1702 -11.1702 -11.1653 -11.1653 -11.1502 -11.1502 -10.8264 -10.8264 0.3820 0.3820 0.3906 0.3906 1.0258 1.0258 1.2016 1.2016 1.5668 1.5668 1.8747 1.8747 1.9746 1.9746 2.2871 2.2871 2.4369 2.4369 2.4863 2.4863 3.1895 3.1895 3.3001 3.3001 3.6749 3.6749 3.7076 3.7076 3.9964 3.9964 4.1064 4.1064 4.2688 4.2688 4.3254 4.3254 4.7218 4.7218 4.9114 4.9114 5.1037 5.1037 5.1655 5.1655 5.4575 5.4575 5.5382 5.5382 5.8391 5.8391 5.8844 5.8844 6.0874 6.0874 8.3431 8.3439 k = 0.3920-0.0482 0.6124 ( 4475 PWs) bands (ev): -11.1704 -11.1704 -11.1655 -11.1655 -11.1514 -11.1514 -10.8178 -10.8178 0.3325 0.3325 0.3402 0.3402 1.0049 1.0049 1.1714 1.1714 1.5298 1.5298 1.8491 1.8491 1.9711 1.9711 2.2733 2.2733 2.4209 2.4209 2.4755 2.4755 3.1948 3.1948 3.3079 3.3079 3.6570 3.6570 3.7126 3.7126 3.9787 3.9787 4.1583 4.1583 4.3413 4.3413 4.3789 4.3789 4.7770 4.7770 4.9628 4.9628 5.1286 5.1286 5.2324 5.2324 5.4714 5.4714 5.5627 5.5627 5.8570 5.8570 5.8927 5.8927 6.1012 6.1012 8.3803 8.3808 k = 0.3977-0.0643 0.6124 ( 4475 PWs) bands (ev): -11.1704 -11.1704 -11.1656 -11.1656 -11.1524 -11.1524 -10.8095 -10.8095 0.2846 0.2846 0.2915 0.2915 0.9849 0.9849 1.1415 1.1415 1.4937 1.4937 1.8213 1.8213 1.9685 1.9685 2.2621 2.2621 2.4054 2.4054 2.4631 2.4631 3.2005 3.2005 3.3145 3.3145 3.6358 3.6358 3.7194 3.7194 3.9612 3.9612 4.2124 4.2124 4.4104 4.4104 4.4278 4.4278 4.8359 4.8359 5.0107 5.0107 5.1533 5.1533 5.3032 5.3032 5.4871 5.4871 5.5880 5.5880 5.8747 5.8747 5.9006 5.9006 6.1145 6.1145 8.4194 8.4196 k = 0.4034-0.0804 0.6124 ( 4475 PWs) bands (ev): -11.1703 -11.1703 -11.1656 -11.1656 -11.1533 -11.1533 -10.8015 -10.8015 0.2384 0.2384 0.2446 0.2446 0.9657 0.9657 1.1119 1.1119 1.4587 1.4587 1.7929 1.7929 1.9656 1.9656 2.2535 2.2535 2.3903 2.3903 2.4493 2.4493 3.2067 3.2067 3.3197 3.3197 3.6142 3.6142 3.7267 3.7267 3.9444 3.9444 4.2668 4.2668 4.4722 4.4722 4.4755 4.4755 4.8970 4.8970 5.0536 5.0536 5.1806 5.1806 5.3749 5.3749 5.5050 5.5050 5.6140 5.6140 5.8923 5.8923 5.9082 5.9082 6.1276 6.1276 8.4608 8.4608 k = 0.4091-0.0964 0.6124 ( 4457 PWs) bands (ev): -11.1701 -11.1701 -11.1654 -11.1654 -11.1541 -11.1541 -10.7939 -10.7939 0.1941 0.1941 0.1996 0.1996 0.9474 0.9474 1.0828 1.0828 1.4250 1.4250 1.7646 1.7646 1.9619 1.9619 2.2474 2.2474 2.3758 2.3758 2.4346 2.4346 3.2133 3.2133 3.3237 3.3237 3.5937 3.5937 3.7341 3.7341 3.9283 3.9283 4.3206 4.3206 4.5125 4.5125 4.5361 4.5361 4.9588 4.9588 5.0906 5.0906 5.2111 5.2111 5.4458 5.4458 5.5264 5.5264 5.6410 5.6410 5.9097 5.9097 5.9155 5.9155 6.1404 6.1404 8.5044 8.5048 k = 0.4148-0.1125 0.6124 ( 4469 PWs) bands (ev): -11.1698 -11.1698 -11.1653 -11.1653 -11.1548 -11.1548 -10.7866 -10.7866 0.1518 0.1518 0.1566 0.1566 0.9301 0.9301 1.0542 1.0542 1.3930 1.3930 1.7371 1.7371 1.9572 1.9572 2.2435 2.2435 2.3617 2.3617 2.4192 2.4192 3.2201 3.2201 3.3262 3.3262 3.5750 3.5750 3.7416 3.7416 3.9132 3.9132 4.3727 4.3727 4.5490 4.5490 4.5919 4.5919 5.0198 5.0198 5.1219 5.1219 5.2435 5.2435 5.5125 5.5125 5.5542 5.5542 5.6689 5.6689 5.9225 5.9225 5.9268 5.9268 6.1529 6.1529 8.5506 8.5510 k = 0.4205-0.1286 0.6124 ( 4463 PWs) bands (ev): -11.1694 -11.1694 -11.1650 -11.1650 -11.1554 -11.1554 -10.7797 -10.7797 0.1117 0.1117 0.1158 0.1158 0.9137 0.9137 1.0262 1.0262 1.3628 1.3628 1.7108 1.7108 1.9516 1.9516 2.2414 2.2414 2.3481 2.3481 2.4036 2.4036 3.2271 3.2271 3.3273 3.3273 3.5585 3.5585 3.7491 3.7491 3.8991 3.8991 4.4229 4.4229 4.5821 4.5821 4.6428 4.6428 5.0786 5.0786 5.1488 5.1488 5.2759 5.2759 5.5628 5.5628 5.6004 5.6004 5.6979 5.6979 5.9292 5.9292 5.9436 5.9436 6.1652 6.1652 8.5993 8.6011 k = 0.4261-0.1446 0.6124 ( 4457 PWs) bands (ev): -11.1689 -11.1689 -11.1648 -11.1648 -11.1558 -11.1558 -10.7732 -10.7732 0.0737 0.0737 0.0773 0.0773 0.8983 0.8983 0.9991 0.9991 1.3345 1.3345 1.6857 1.6857 1.9454 1.9454 2.2409 2.2409 2.3351 2.3351 2.3879 2.3879 3.2341 3.2341 3.3270 3.3270 3.5444 3.5444 3.7564 3.7564 3.8862 3.8862 4.4706 4.4706 4.6122 4.6122 4.6887 4.6887 5.1343 5.1343 5.1729 5.1729 5.3059 5.3059 5.5986 5.5986 5.6623 5.6623 5.7279 5.7279 5.9357 5.9357 5.9600 5.9600 6.1774 6.1774 8.6507 8.6531 k = 0.4318-0.1607 0.6124 ( 4460 PWs) bands (ev): -11.1684 -11.1684 -11.1645 -11.1645 -11.1562 -11.1562 -10.7672 -10.7672 0.0381 0.0381 0.0411 0.0411 0.8839 0.8839 0.9728 0.9728 1.3083 1.3083 1.6623 1.6623 1.9387 1.9387 2.2414 2.2414 2.3228 2.3228 2.3725 2.3725 3.2410 3.2410 3.3254 3.3254 3.5326 3.5326 3.7635 3.7635 3.8744 3.8744 4.5156 4.5156 4.6395 4.6395 4.7296 4.7296 5.1858 5.1858 5.1951 5.1951 5.3325 5.3325 5.6338 5.6338 5.7249 5.7249 5.7587 5.7587 5.9421 5.9421 5.9760 5.9760 6.1896 6.1896 8.7048 8.7051 k = 0.4375-0.1768 0.6124 ( 4460 PWs) bands (ev): -11.1679 -11.1679 -11.1643 -11.1643 -11.1564 -11.1564 -10.7615 -10.7615 0.0050 0.0050 0.0075 0.0075 0.8705 0.8705 0.9477 0.9477 1.2842 1.2842 1.6404 1.6404 1.9319 1.9319 2.2428 2.2428 2.3113 2.3113 2.3575 2.3575 3.2477 3.2477 3.3226 3.3226 3.5232 3.5232 3.7704 3.7704 3.8638 3.8638 4.5576 4.5576 4.6641 4.6641 4.7658 4.7658 5.2159 5.2159 5.2327 5.2327 5.3552 5.3552 5.6702 5.6702 5.7845 5.7845 5.7901 5.7901 5.9483 5.9483 5.9915 5.9915 6.2018 6.2018 8.7617 8.7620 k = 0.4432-0.1928 0.6124 ( 4466 PWs) bands (ev): -11.1673 -11.1673 -11.1641 -11.1641 -11.1565 -11.1565 -10.7563 -10.7563 -0.0256 -0.0256 -0.0236 -0.0236 0.8582 0.8582 0.9239 0.9239 1.2622 1.2622 1.6203 1.6203 1.9250 1.9250 2.2446 2.2446 2.3006 2.3006 2.3433 2.3433 3.2541 3.2541 3.3189 3.3189 3.5158 3.5158 3.7769 3.7769 3.8542 3.8542 4.5966 4.5966 4.6863 4.6863 4.7975 4.7975 5.2355 5.2355 5.2746 5.2746 5.3744 5.3744 5.7071 5.7071 5.8216 5.8216 5.8399 5.8399 5.9544 5.9544 6.0063 6.0063 6.2142 6.2142 8.8210 8.8249 k = 0.4489-0.2089 0.6124 ( 4472 PWs) bands (ev): -11.1668 -11.1668 -11.1640 -11.1640 -11.1565 -11.1565 -10.7515 -10.7515 -0.0536 -0.0536 -0.0519 -0.0519 0.8471 0.8471 0.9017 0.9017 1.2425 1.2425 1.6020 1.6020 1.9183 1.9183 2.2466 2.2466 2.2909 2.2909 2.3300 2.3300 3.2601 3.2601 3.3147 3.3147 3.5102 3.5102 3.7831 3.7831 3.8458 3.8458 4.6322 4.6322 4.7061 4.7061 4.8249 4.8249 5.2540 5.2540 5.3113 5.3113 5.3905 5.3905 5.7431 5.7431 5.8528 5.8528 5.8904 5.8904 5.9608 5.9608 6.0205 6.0205 6.2268 6.2268 8.8827 8.8844 k = 0.4545-0.2250 0.6124 ( 4466 PWs) bands (ev): -11.1662 -11.1662 -11.1639 -11.1639 -11.1564 -11.1564 -10.7472 -10.7472 -0.0789 -0.0789 -0.0775 -0.0775 0.8370 0.8370 0.8812 0.8812 1.2249 1.2249 1.5856 1.5856 1.9120 1.9120 2.2485 2.2485 2.2824 2.2824 2.3177 2.3177 3.2657 3.2657 3.3101 3.3101 3.5060 3.5060 3.7888 3.7888 3.8383 3.8383 4.6645 4.6645 4.7237 4.7237 4.8484 4.8484 5.2711 5.2711 5.3431 5.3431 5.4040 5.4040 5.7770 5.7770 5.8828 5.8828 5.9352 5.9352 5.9675 5.9675 6.0339 6.0339 6.2396 6.2396 8.9466 8.9485 k = 0.4602-0.2411 0.6124 ( 4466 PWs) bands (ev): -11.1657 -11.1657 -11.1639 -11.1639 -11.1562 -11.1562 -10.7434 -10.7434 -0.1013 -0.1013 -0.1003 -0.1003 0.8281 0.8281 0.8626 0.8626 1.2094 1.2094 1.5710 1.5710 1.9061 1.9061 2.2497 2.2497 2.2754 2.2754 2.3065 2.3065 3.2706 3.2706 3.3055 3.3055 3.5030 3.5030 3.7940 3.7940 3.8320 3.8320 4.6931 4.6931 4.7390 4.7390 4.8682 4.8682 5.2868 5.2868 5.3702 5.3702 5.4154 5.4154 5.8077 5.8077 5.9109 5.9109 5.9691 5.9691 5.9796 5.9796 6.0464 6.0464 6.2527 6.2527 9.0115 9.0129 k = 0.4659-0.2571 0.6124 ( 4475 PWs) bands (ev): -11.1653 -11.1653 -11.1638 -11.1638 -11.1560 -11.1560 -10.7400 -10.7400 -0.1209 -0.1209 -0.1202 -0.1202 0.8203 0.8203 0.8461 0.8461 1.1961 1.1961 1.5583 1.5583 1.9009 1.9009 2.2497 2.2497 2.2705 2.2705 2.2967 2.2967 3.2750 3.2750 3.3012 3.3012 3.5008 3.5008 3.7986 3.7986 3.8265 3.8265 4.7182 4.7182 4.7522 4.7522 4.8848 4.8848 5.3008 5.3008 5.3928 5.3928 5.4249 5.4249 5.8342 5.8342 5.9365 5.9365 5.9794 5.9794 6.0098 6.0098 6.0579 6.0579 6.2657 6.2657 9.0774 9.0846 k = 0.4716-0.2732 0.6124 ( 4478 PWs) bands (ev): -11.1649 -11.1649 -11.1638 -11.1638 -11.1558 -11.1558 -10.7372 -10.7372 -0.1376 -0.1376 -0.1371 -0.1371 0.8137 0.8137 0.8319 0.8319 1.1849 1.1849 1.5476 1.5476 1.8963 1.8963 2.2482 2.2482 2.2680 2.2680 2.2882 2.2882 3.2788 3.2788 3.2972 3.2972 3.4993 3.4993 3.8026 3.8026 3.8220 3.8220 4.7395 4.7395 4.7633 4.7633 4.8983 4.8983 5.3130 5.3130 5.4113 5.4113 5.4329 5.4329 5.8561 5.8561 5.9589 5.9589 5.9869 5.9869 6.0370 6.0370 6.0683 6.0683 6.2782 6.2782 9.1425 9.1492 k = 0.4773-0.2893 0.6124 ( 4478 PWs) bands (ev): -11.1645 -11.1645 -11.1638 -11.1638 -11.1556 -11.1556 -10.7348 -10.7348 -0.1514 -0.1514 -0.1510 -0.1510 0.8082 0.8082 0.8200 0.8200 1.1757 1.1757 1.5388 1.5388 1.8925 1.8925 2.2456 2.2456 2.2673 2.2673 2.2811 2.2811 3.2819 3.2819 3.2938 3.2938 3.4982 3.4982 3.8060 3.8060 3.8184 3.8184 4.7570 4.7570 4.7724 4.7724 4.9091 4.9091 5.3231 5.3231 5.4260 5.4260 5.4394 5.4394 5.8732 5.8732 5.9776 5.9776 5.9943 5.9943 6.0587 6.0587 6.0774 6.0774 6.2897 6.2897 9.2046 9.2106 k = 0.4830-0.3053 0.6124 ( 4478 PWs) bands (ev): -11.1643 -11.1643 -11.1638 -11.1638 -11.1554 -11.1554 -10.7330 -10.7330 -0.1621 -0.1621 -0.1619 -0.1619 0.8040 0.8040 0.8107 0.8107 1.1687 1.1687 1.5319 1.5319 1.8894 1.8894 2.2429 2.2429 2.2675 2.2675 2.2756 2.2756 3.2843 3.2843 3.2911 3.2911 3.4976 3.4976 3.8086 3.8086 3.8156 3.8156 4.7707 4.7707 4.7794 4.7794 4.9172 4.9172 5.3310 5.3310 5.4371 5.4371 5.4445 5.4445 5.8856 5.8856 5.9922 5.9922 6.0009 6.0009 6.0751 6.0751 6.0850 6.0850 6.2996 6.2996 9.2615 9.2636 k = 0.4886-0.3214 0.6124 ( 4484 PWs) bands (ev): -11.1642 -11.1642 -11.1637 -11.1637 -11.1553 -11.1553 -10.7317 -10.7317 -0.1698 -0.1698 -0.1697 -0.1697 0.8010 0.8010 0.8040 0.8040 1.1636 1.1636 1.5270 1.5270 1.8872 1.8872 2.2406 2.2406 2.2679 2.2679 2.2716 2.2716 3.2861 3.2861 3.2891 3.2891 3.4971 3.4971 3.8105 3.8105 3.8137 3.8137 4.7805 4.7805 4.7844 4.7844 4.9230 4.9230 5.3367 5.3367 5.4449 5.4449 5.4481 5.4481 5.8939 5.8939 6.0027 6.0027 6.0063 6.0063 6.0865 6.0865 6.0907 6.0907 6.3072 6.3072 9.3086 9.3108 k = 0.4943-0.3375 0.6124 ( 4502 PWs) bands (ev): -11.1641 -11.1641 -11.1637 -11.1637 -11.1552 -11.1552 -10.7309 -10.7309 -0.1744 -0.1744 -0.1743 -0.1743 0.7992 0.7992 0.7999 0.7999 1.1606 1.1606 1.5241 1.5241 1.8859 1.8859 2.2392 2.2392 2.2683 2.2683 2.2692 2.2692 3.2871 3.2871 3.2879 3.2879 3.4969 3.4969 3.8117 3.8117 3.8125 3.8125 4.7864 4.7864 4.7873 4.7873 4.9263 4.9263 5.3402 5.3402 5.4495 5.4495 5.4503 5.4503 5.8987 5.8987 6.0089 6.0089 6.0098 6.0098 6.0932 6.0932 6.0942 6.0942 6.3119 6.3119 9.3399 9.3405 k = 0.5000-0.3536 0.6124 ( 4508 PWs) bands (ev): -11.1641 -11.1641 -11.1637 -11.1637 -11.1552 -11.1552 -10.7306 -10.7306 -0.1759 -0.1759 -0.1759 -0.1759 0.7985 0.7985 0.7986 0.7986 1.1596 1.1596 1.5231 1.5231 1.8855 1.8855 2.2387 2.2387 2.2684 2.2684 2.2684 2.2684 3.2874 3.2874 3.2875 3.2875 3.4968 3.4968 3.8120 3.8120 3.8122 3.8122 4.7882 4.7882 4.7884 4.7884 4.9275 4.9275 5.3413 5.3413 5.4509 5.4509 5.4512 5.4512 5.9002 5.9002 6.0109 6.0109 6.0111 6.0111 6.0954 6.0954 6.0955 6.0955 6.3136 6.3136 9.3510 9.3511 k = 0.2500 0.3536 0.6124 ( 4504 PWs) bands (ev): -11.1044 -11.1044 -11.1040 -11.1040 -11.0996 -11.0996 -11.0860 -11.0860 1.5000 1.5000 1.5001 1.5001 1.7558 1.7558 1.7558 1.7558 1.8961 1.8961 1.9337 1.9337 1.9344 1.9344 1.9344 1.9344 2.6224 2.6224 2.6226 2.6226 2.6305 2.6305 2.7501 2.7501 3.1568 3.1568 3.5268 3.5268 3.5269 3.5269 3.6277 3.6277 3.9694 3.9694 3.9695 3.9695 4.1002 4.1002 4.9023 4.9023 4.9025 4.9025 5.1225 5.1225 5.1227 5.1227 5.2763 5.2763 5.5819 5.5819 5.5820 5.5820 5.7268 5.7268 8.0363 8.0364 k = 0.2404 0.3400 0.6124 ( 4504 PWs) bands (ev): -11.1114 -11.1114 -11.1048 -11.1048 -11.0939 -11.0939 -11.0838 -11.0838 1.4902 1.4902 1.5034 1.5034 1.7226 1.7226 1.7809 1.7809 1.8785 1.8785 1.9274 1.9274 1.9436 1.9436 1.9626 1.9626 2.6103 2.6103 2.6275 2.6275 2.6387 2.6387 2.7508 2.7508 3.1577 3.1577 3.5082 3.5082 3.5458 3.5458 3.6278 3.6278 3.9537 3.9537 3.9861 3.9861 4.1011 4.1011 4.8898 4.8898 4.9127 4.9127 5.1089 5.1089 5.1329 5.1329 5.2766 5.2766 5.5635 5.5635 5.6010 5.6010 5.7284 5.7284 8.0147 8.0147 k = 0.2308 0.3264 0.6124 ( 4484 PWs) bands (ev): -11.1194 -11.1194 -11.1096 -11.1096 -11.0861 -11.0861 -11.0787 -11.0787 1.4753 1.4753 1.4989 1.4989 1.6847 1.6847 1.7976 1.7976 1.8490 1.8490 1.9318 1.9318 1.9696 1.9696 1.9992 1.9992 2.5991 2.5991 2.6275 2.6275 2.6533 2.6533 2.7532 2.7532 3.1605 3.1605 3.4904 3.4904 3.5644 3.5644 3.6287 3.6287 3.9392 3.9392 4.0037 4.0037 4.1037 4.1037 4.8747 4.8747 4.9205 4.9205 5.0920 5.0920 5.1396 5.1396 5.2771 5.2771 5.5463 5.5463 5.6201 5.6201 5.7334 5.7334 7.9910 7.9910 k = 0.2212 0.3128 0.6124 ( 4472 PWs) bands (ev): -11.1273 -11.1273 -11.1154 -11.1154 -11.0781 -11.0781 -11.0728 -11.0728 1.4567 1.4567 1.4858 1.4858 1.6455 1.6455 1.8056 1.8056 1.8232 1.8232 1.9400 1.9400 2.0049 2.0049 2.0393 2.0393 2.5897 2.5897 2.6270 2.6270 2.6682 2.6682 2.7575 2.7575 3.1654 3.1654 3.4736 3.4736 3.5807 3.5807 3.6318 3.6318 3.9260 3.9260 4.0218 4.0218 4.1081 4.1081 4.8574 4.8574 4.9257 4.9257 5.0725 5.0725 5.1430 5.1430 5.2775 5.2775 5.5307 5.5307 5.6386 5.6386 5.7421 5.7421 7.9687 7.9687 k = 0.2115 0.2992 0.6124 ( 4470 PWs) bands (ev): -11.1351 -11.1351 -11.1215 -11.1215 -11.0702 -11.0702 -11.0665 -11.0665 1.4351 1.4351 1.4643 1.4643 1.6073 1.6073 1.7846 1.7846 1.8260 1.8260 1.9504 1.9504 2.0435 2.0435 2.0823 2.0823 2.5825 2.5825 2.6263 2.6263 2.6824 2.6824 2.7640 2.7640 3.1723 3.1723 3.4581 3.4581 3.5916 3.5916 3.6404 3.6404 3.9142 3.9142 4.0401 4.0401 4.1144 4.1144 4.8377 4.8377 4.9281 4.9281 5.0507 5.0507 5.1432 5.1432 5.2772 5.2772 5.5170 5.5170 5.6559 5.6559 5.7545 5.7545 7.9485 7.9485 k = 0.2019 0.2856 0.6124 ( 4478 PWs) bands (ev): -11.1429 -11.1429 -11.1276 -11.1276 -11.0625 -11.0625 -11.0601 -11.0601 1.4107 1.4107 1.4363 1.4363 1.5710 1.5710 1.7563 1.7563 1.8373 1.8373 1.9625 1.9625 2.0817 2.0817 2.1281 2.1281 2.5777 2.5777 2.6256 2.6256 2.6950 2.6950 2.7731 2.7731 3.1815 3.1815 3.4439 3.4439 3.5955 3.5955 3.6558 3.6558 3.9039 3.9039 4.0583 4.0583 4.1225 4.1225 4.8158 4.8158 4.9277 4.9277 5.0273 5.0273 5.1407 5.1407 5.2758 5.2758 5.5058 5.5058 5.6715 5.6715 5.7705 5.7705 7.9301 7.9301 k = 0.1923 0.2720 0.6124 ( 4466 PWs) bands (ev): -11.1504 -11.1504 -11.1336 -11.1336 -11.0552 -11.0552 -11.0533 -11.0533 1.3827 1.3827 1.4054 1.4054 1.5367 1.5367 1.7283 1.7283 1.8497 1.8497 1.9757 1.9757 2.1179 2.1179 2.1758 2.1758 2.5754 2.5754 2.6249 2.6249 2.7060 2.7060 2.7844 2.7844 3.1930 3.1930 3.4313 3.4313 3.5948 3.5948 3.6759 3.6759 3.8951 3.8951 4.0758 4.0758 4.1326 4.1326 4.7916 4.7916 4.9243 4.9243 5.0028 5.0028 5.1356 5.1356 5.2727 5.2727 5.4973 5.4973 5.6857 5.6857 5.7898 5.7898 7.9137 7.9137 k = 0.1827 0.2584 0.6124 ( 4464 PWs) bands (ev): -11.1578 -11.1578 -11.1395 -11.1395 -11.0487 -11.0487 -11.0461 -11.0461 1.3489 1.3489 1.3760 1.3760 1.5038 1.5038 1.7010 1.7010 1.8623 1.8623 1.9899 1.9899 2.1511 2.1511 2.2245 2.2245 2.5758 2.5758 2.6243 2.6243 2.7156 2.7156 2.7973 2.7973 3.2071 3.2071 3.4202 3.4202 3.5920 3.5920 3.6982 3.6982 3.8878 3.8878 4.0923 4.0923 4.1448 4.1448 4.7652 4.7652 4.9178 4.9178 4.9779 4.9779 5.1282 5.1282 5.2676 5.2676 5.4917 5.4917 5.6989 5.6989 5.8114 5.8114 7.8990 7.8990 k = 0.1731 0.2448 0.6124 ( 4464 PWs) bands (ev): -11.1650 -11.1650 -11.1453 -11.1453 -11.0425 -11.0425 -11.0388 -11.0388 1.3106 1.3106 1.3492 1.3492 1.4722 1.4722 1.6746 1.6746 1.8744 1.8744 2.0050 2.0050 2.1807 2.1807 2.2732 2.2732 2.5789 2.5789 2.6241 2.6241 2.7249 2.7249 2.8107 2.8107 3.2236 3.2236 3.4109 3.4109 3.5883 3.5883 3.7218 3.7218 3.8822 3.8822 4.1074 4.1074 4.1590 4.1590 4.7367 4.7367 4.9080 4.9080 4.9530 4.9530 5.1186 5.1186 5.2607 5.2607 5.4893 5.4893 5.7113 5.7113 5.8346 5.8346 7.8860 7.8860 k = 0.1635 0.2312 0.6124 ( 4464 PWs) bands (ev): -11.1719 -11.1719 -11.1509 -11.1509 -11.0366 -11.0366 -11.0316 -11.0316 1.2704 1.2704 1.3238 1.3238 1.4416 1.4416 1.6491 1.6491 1.8856 1.8856 2.0209 2.0209 2.2063 2.2063 2.3215 2.3215 2.5843 2.5843 2.6243 2.6243 2.7348 2.7348 2.8237 2.8237 3.2423 3.2423 3.4034 3.4034 3.5843 3.5843 3.7461 3.7461 3.8782 3.8782 4.1213 4.1213 4.1744 4.1744 4.7062 4.7062 4.8950 4.8950 4.9285 4.9285 5.1066 5.1066 5.2521 5.2521 5.4898 5.4898 5.7235 5.7235 5.8586 5.8586 7.8746 7.8746 k = 0.1538 0.2176 0.6124 ( 4466 PWs) bands (ev): -11.1786 -11.1786 -11.1563 -11.1563 -11.0309 -11.0309 -11.0246 -11.0246 1.2299 1.2299 1.2993 1.2993 1.4121 1.4121 1.6245 1.6245 1.8956 1.8956 2.0374 2.0374 2.2276 2.2276 2.3685 2.3685 2.5916 2.5916 2.6252 2.6252 2.7464 2.7464 2.8358 2.8358 3.2627 3.2627 3.3980 3.3980 3.5804 3.5804 3.7711 3.7711 3.8758 3.8758 4.1342 4.1342 4.1906 4.1906 4.6741 4.6741 4.8789 4.8789 4.9046 4.9046 5.0922 5.0922 5.2425 5.2425 5.4931 5.4931 5.7354 5.7354 5.8829 5.8829 7.8646 7.8646 k = 0.1442 0.2040 0.6124 ( 4466 PWs) bands (ev): -11.1850 -11.1850 -11.1615 -11.1615 -11.0255 -11.0255 -11.0179 -11.0179 1.1902 1.1902 1.2757 1.2757 1.3838 1.3838 1.6010 1.6010 1.9045 1.9045 2.0543 2.0543 2.2444 2.2444 2.4140 2.4140 2.5995 2.5995 2.6272 2.6272 2.7604 2.7604 2.8466 2.8466 3.2839 3.2839 3.3950 3.3950 3.5770 3.5770 3.7963 3.7963 3.8753 3.8753 4.1466 4.1466 4.2065 4.2065 4.6406 4.6406 4.8602 4.8602 4.8813 4.8813 5.0752 5.0752 5.2326 5.2326 5.4988 5.4988 5.7473 5.7473 5.9071 5.9071 7.8559 7.8559 k = 0.1346 0.1904 0.6124 ( 4460 PWs) bands (ev): -11.1911 -11.1911 -11.1665 -11.1665 -11.0202 -11.0202 -11.0115 -11.0115 1.1518 1.1518 1.2528 1.2528 1.3568 1.3568 1.5786 1.5786 1.9121 1.9121 2.0715 2.0715 2.2569 2.2569 2.4572 2.4572 2.6069 2.6069 2.6307 2.6307 2.7775 2.7775 2.8563 2.8563 3.3044 3.3044 3.3953 3.3953 3.5744 3.5744 3.8211 3.8211 3.8772 3.8772 4.1585 4.1585 4.2218 4.2218 4.6064 4.6064 4.8397 4.8397 4.8579 4.8579 5.0554 5.0554 5.2231 5.2231 5.5063 5.5063 5.7590 5.7590 5.9307 5.9307 7.8484 7.8484 k = 0.1250 0.1768 0.6124 ( 4452 PWs) bands (ev): -11.1968 -11.1968 -11.1712 -11.1712 -11.0153 -11.0153 -11.0054 -11.0054 1.1150 1.1150 1.2309 1.2309 1.3311 1.3311 1.5574 1.5574 1.9187 1.9187 2.0885 2.0885 2.2658 2.2658 2.4975 2.4975 2.6131 2.6131 2.6359 2.6359 2.7975 2.7975 2.8653 2.8653 3.3223 3.3223 3.4001 3.4001 3.5728 3.5728 3.8438 3.8438 3.8834 3.8834 4.1702 4.1702 4.2357 4.2357 4.5719 4.5719 4.8181 4.8181 4.8338 4.8338 5.0329 5.0329 5.2145 5.2145 5.5154 5.5154 5.7704 5.7704 5.9536 5.9536 7.8420 7.8420 k = 0.1154 0.1632 0.6124 ( 4450 PWs) bands (ev): -11.2022 -11.2022 -11.1756 -11.1756 -11.0106 -11.0106 -10.9996 -10.9996 1.0802 1.0802 1.2101 1.2101 1.3070 1.3070 1.5375 1.5375 1.9242 1.9242 2.1051 2.1051 2.2715 2.2715 2.5336 2.5336 2.6189 2.6189 2.6422 2.6422 2.8195 2.8195 2.8745 2.8745 3.3357 3.3357 3.4104 3.4104 3.5726 3.5726 3.8602 3.8602 3.8977 3.8977 4.1817 4.1817 4.2480 4.2480 4.5379 4.5379 4.7960 4.7960 4.8089 4.8089 5.0077 5.0077 5.2072 5.2072 5.5256 5.5256 5.7816 5.7816 5.9755 5.9755 7.8365 7.8365 k = 0.1058 0.1496 0.6124 ( 4446 PWs) bands (ev): -11.2073 -11.2073 -11.1797 -11.1797 -11.0062 -11.0062 -10.9942 -10.9942 1.0476 1.0476 1.1904 1.1904 1.2844 1.2844 1.5190 1.5190 1.9290 1.9290 2.1212 2.1212 2.2746 2.2746 2.5635 2.5635 2.6259 2.6259 2.6497 2.6497 2.8412 2.8412 2.8860 2.8860 3.3444 3.3444 3.4252 3.4252 3.5742 3.5742 3.8698 3.8698 3.9204 3.9204 4.1929 4.1929 4.2584 4.2584 4.5054 4.5054 4.7735 4.7735 4.7831 4.7831 4.9801 4.9801 5.2015 5.2015 5.5364 5.5364 5.7923 5.7923 5.9963 5.9963 7.8319 7.8319 k = 0.0962 0.1360 0.6124 ( 4446 PWs) bands (ev): -11.2119 -11.2119 -11.1835 -11.1835 -11.0021 -11.0021 -10.9892 -10.9892 1.0174 1.0174 1.1721 1.1721 1.2636 1.2636 1.5019 1.5019 1.9330 1.9330 2.1365 2.1365 2.2759 2.2759 2.5843 2.5843 2.6346 2.6346 2.6599 2.6599 2.8590 2.8590 2.9028 2.9028 3.3502 3.3502 3.4418 3.4418 3.5781 3.5781 3.8769 3.8769 3.9466 3.9466 4.2039 4.2039 4.2666 4.2666 4.4756 4.4756 4.7501 4.7501 4.7570 4.7570 4.9506 4.9506 5.1974 5.1974 5.5476 5.5476 5.8026 5.8026 6.0157 6.0157 7.8281 7.8281 k = 0.0865 0.1224 0.6124 ( 4452 PWs) bands (ev): -11.2162 -11.2162 -11.1869 -11.1869 -10.9984 -10.9984 -10.9846 -10.9846 0.9896 0.9896 1.1552 1.1552 1.2446 1.2446 1.4864 1.4864 1.9364 1.9364 2.1509 2.1509 2.2756 2.2756 2.5961 2.5961 2.6425 2.6425 2.6753 2.6753 2.8719 2.8719 2.9252 2.9252 3.3548 3.3548 3.4575 3.4575 3.5846 3.5846 3.8835 3.8835 3.9733 3.9733 4.2145 4.2145 4.2726 4.2726 4.4499 4.4499 4.7247 4.7247 4.7319 4.7319 4.9196 4.9196 5.1949 5.1949 5.5587 5.5587 5.8122 5.8122 6.0336 6.0336 7.8249 7.8249 k = 0.0769 0.1088 0.6124 ( 4446 PWs) bands (ev): -11.2200 -11.2200 -11.1901 -11.1901 -10.9950 -10.9950 -10.9804 -10.9804 0.9645 0.9645 1.1397 1.1397 1.2274 1.2274 1.4723 1.4723 1.9392 1.9392 2.1644 2.1644 2.2742 2.2742 2.6025 2.6025 2.6478 2.6478 2.6935 2.6935 2.8824 2.8824 2.9503 2.9503 3.3591 3.3591 3.4705 3.4705 3.5941 3.5941 3.8901 3.8901 3.9982 3.9982 4.2250 4.2250 4.2769 4.2769 4.4298 4.4298 4.6973 4.6973 4.7079 4.7079 4.8879 4.8879 5.1937 5.1937 5.5696 5.5696 5.8210 5.8210 6.0499 6.0499 7.8223 7.8223 k = 0.0673 0.0952 0.6124 ( 4458 PWs) bands (ev): -11.2235 -11.2235 -11.1929 -11.1929 -10.9920 -10.9920 -10.9767 -10.9767 0.9421 0.9421 1.1259 1.1259 1.2121 1.2121 1.4598 1.4598 1.9416 1.9416 2.1768 2.1768 2.2720 2.2720 2.6063 2.6063 2.6515 2.6515 2.7108 2.7108 2.8925 2.8925 2.9753 2.9753 3.3638 3.3638 3.4801 3.4801 3.6064 3.6064 3.8969 3.8969 4.0188 4.0188 4.2363 4.2363 4.2802 4.2802 4.4163 4.4163 4.6689 4.6689 4.6840 4.6840 4.8562 4.8562 5.1936 5.1936 5.5798 5.5798 5.8291 5.8291 6.0646 6.0646 7.8202 7.8202 k = 0.0577 0.0816 0.6124 ( 4456 PWs) bands (ev): -11.2265 -11.2265 -11.1953 -11.1953 -10.9894 -10.9894 -10.9735 -10.9735 0.9225 0.9225 1.1138 1.1138 1.1988 1.1988 1.4490 1.4490 1.9436 1.9436 2.1881 2.1881 2.2693 2.2693 2.6089 2.6089 2.6542 2.6542 2.7251 2.7251 2.9031 2.9031 2.9986 2.9986 3.3690 3.3690 3.4864 3.4864 3.6209 3.6209 3.9034 3.9034 4.0323 4.0323 4.2503 4.2503 4.2837 4.2837 4.4095 4.4095 4.6400 4.6400 4.6595 4.6595 4.8256 4.8256 5.1943 5.1943 5.5892 5.5892 5.8362 5.8362 6.0775 6.0775 7.8185 7.8185 k = 0.0481 0.0680 0.6124 ( 4456 PWs) bands (ev): -11.2290 -11.2290 -11.1974 -11.1974 -10.9871 -10.9871 -10.9707 -10.9707 0.9059 0.9059 1.1033 1.1033 1.1875 1.1875 1.4397 1.4397 1.9452 1.9452 2.1982 2.1982 2.2661 2.2661 2.6107 2.6107 2.6563 2.6563 2.7361 2.7361 2.9139 2.9139 3.0191 3.0191 3.3746 3.3746 3.4901 3.4901 3.6364 3.6364 3.9095 3.9095 4.0372 4.0372 4.2695 4.2695 4.2884 4.2884 4.4084 4.4084 4.6107 4.6107 4.6346 4.6346 4.7974 4.7974 5.1956 5.1956 5.5975 5.5975 5.8424 5.8424 6.0885 6.0885 7.8172 7.8172 k = 0.0385 0.0544 0.6124 ( 4464 PWs) bands (ev): -11.2311 -11.2311 -11.1991 -11.1991 -10.9853 -10.9853 -10.9684 -10.9684 0.8922 0.8922 1.0947 1.0947 1.1781 1.1781 1.4322 1.4322 1.9465 1.9465 2.2073 2.2073 2.2626 2.2626 2.6121 2.6121 2.6579 2.6579 2.7439 2.7439 2.9244 2.9244 3.0362 3.0362 3.3805 3.3805 3.4917 3.4917 3.6519 3.6519 3.9148 3.9148 4.0341 4.0341 4.2895 4.2895 4.2990 4.2990 4.4117 4.4117 4.5805 4.5805 4.6096 4.6096 4.7726 4.7726 5.1970 5.1970 5.6046 5.6046 5.8475 5.8475 6.0976 6.0976 7.8162 7.8162 k = 0.0288 0.0408 0.6124 ( 4456 PWs) bands (ev): -11.2327 -11.2327 -11.2004 -11.2004 -10.9838 -10.9838 -10.9666 -10.9666 0.8814 0.8814 1.0880 1.0880 1.1709 1.1709 1.4262 1.4262 1.9474 1.9474 2.2151 2.2151 2.2591 2.2591 2.6131 2.6131 2.6591 2.6591 2.7492 2.7492 2.9336 2.9336 3.0496 3.0496 3.3862 3.3862 3.4919 3.4919 3.6662 3.6662 3.9190 3.9190 4.0264 4.0264 4.2961 4.2961 4.3286 4.3286 4.4178 4.4178 4.5487 4.5487 4.5862 4.5862 4.7524 4.7524 5.1985 5.1985 5.6103 5.6103 5.8515 5.8515 6.1048 6.1048 7.8155 7.8155 k = 0.0192 0.0272 0.6124 ( 4456 PWs) bands (ev): -11.2339 -11.2339 -11.2014 -11.2014 -10.9828 -10.9828 -10.9653 -10.9653 0.8738 0.8738 1.0832 1.0832 1.1657 1.1657 1.4220 1.4220 1.9481 1.9481 2.2215 2.2215 2.2557 2.2557 2.6138 2.6138 2.6599 2.6599 2.7525 2.7525 2.9409 2.9409 3.0592 3.0592 3.3910 3.3910 3.4915 3.4915 3.6780 3.6780 3.9219 3.9219 4.0177 4.0177 4.3001 4.3001 4.3637 4.3637 4.4251 4.4251 4.5147 4.5147 4.5663 4.5663 4.7376 4.7376 5.1996 5.1996 5.6144 5.6144 5.8544 5.8544 6.1099 6.1099 7.8150 7.8150 k = 0.0096 0.0136 0.6124 ( 4456 PWs) bands (ev): -11.2346 -11.2346 -11.2020 -11.2020 -10.9822 -10.9822 -10.9646 -10.9646 0.8691 0.8691 1.0802 1.0802 1.1625 1.1625 1.4195 1.4195 1.9485 1.9485 2.2260 2.2260 2.2529 2.2529 2.6142 2.6142 2.6605 2.6605 2.7543 2.7543 2.9456 2.9456 3.0649 3.0649 3.3943 3.3943 3.4909 3.4909 3.6858 3.6858 3.9236 3.9236 4.0111 4.0111 4.3026 4.3026 4.4008 4.4008 4.4316 4.4316 4.4786 4.4786 4.5524 4.5524 4.7286 4.7286 5.2004 5.2004 5.6169 5.6169 5.8562 5.8562 6.1130 6.1130 7.8147 7.8147 k = 0.0000 0.0000 0.6124 ( 4434 PWs) bands (ev): -11.2349 -11.2349 -11.2022 -11.2022 -10.9820 -10.9820 -10.9643 -10.9643 0.8676 0.8676 1.0793 1.0793 1.1615 1.1615 1.4186 1.4186 1.9486 1.9486 2.2277 2.2277 2.2518 2.2518 2.6143 2.6143 2.6606 2.6606 2.7549 2.7549 2.9472 2.9472 3.0667 3.0667 3.3954 3.3954 3.4907 3.4907 3.6886 3.6886 3.9241 3.9241 4.0087 4.0087 4.3035 4.3035 4.4284 4.4284 4.4425 4.4425 4.4431 4.4431 4.5473 4.5473 4.7255 4.7255 5.2007 5.2007 5.6177 5.6177 5.8568 5.8568 6.1141 6.1141 7.8146 7.8146 Writing output data file Pt3O4.save init_run : 0.24s CPU 0.38s WALL ( 1 calls) electrons : 233.10s CPU 236.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 233.10s CPU 236.45s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 243 calls) cegterg : 218.66s CPU 221.48s WALL ( 501 calls) Called by sum_band: Called by *egterg: h_psi : 125.84s CPU 127.76s WALL ( 8570 calls) s_psi : 6.67s CPU 6.68s WALL ( 8570 calls) g_psi : 0.31s CPU 0.32s WALL ( 7826 calls) cdiaghg : 75.31s CPU 75.99s WALL ( 8069 calls) cegterg:over : 8.76s CPU 8.84s WALL ( 7826 calls) cegterg:upda : 7.32s CPU 7.60s WALL ( 7826 calls) cegterg:last : 3.79s CPU 3.84s WALL ( 1230 calls) cdiaghg:chol : 4.42s CPU 4.31s WALL ( 8069 calls) cdiaghg:inve : 2.92s CPU 3.00s WALL ( 8069 calls) cdiaghg:para : 4.82s CPU 4.91s WALL ( 16138 calls) Called by h_psi: h_psi:vloc : 110.07s CPU 111.90s WALL ( 8570 calls) h_psi:vnl : 15.49s CPU 15.55s WALL ( 8570 calls) add_vuspsi : 7.95s CPU 7.94s WALL ( 8570 calls) General routines calbec : 7.52s CPU 7.59s WALL ( 8570 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 101.67s CPU 103.63s WALL ( 971244 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.20s WALL ( 486 calls) Parallel routines fft_scatter : 33.52s CPU 34.13s WALL ( 971267 calls) PWSCF : 4m 7.97s CPU 4m24.56s WALL This run was terminated on: 21: 6:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=