Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:19:31 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: ./FeSb2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 47 36 10 1421 930 143 Max 48 37 11 1425 956 147 Sum 1709 1303 363 51205 33973 5199 bravais-lattice index = 14 lattice parameter (alat) = 10.3142 a.u. unit-cell volume = 805.3445 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.314195 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.223174 celldm(5)= -0.223174 celldm(6)= -0.553651 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.553651 0.832749 0.000000 ) a(3) = ( -0.223174 -0.416374 0.881377 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.664848 0.567294 ) b(2) = ( 0.000000 1.200842 0.567294 ) b(3) = ( 0.000000 0.000000 1.134588 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.7768256 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4163744 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.7768256 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4163744 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 305 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0000000 0.0000000 0.0171907), wk = 0.0032787 k( 3) = ( 0.0000000 0.0000000 0.0343815), wk = 0.0032787 k( 4) = ( 0.0000000 0.0000000 0.0515722), wk = 0.0032787 k( 5) = ( 0.0000000 0.0000000 0.0687629), wk = 0.0032787 k( 6) = ( 0.0000000 0.0000000 0.0859537), wk = 0.0032787 k( 7) = ( 0.0000000 0.0000000 0.1031444), wk = 0.0032787 k( 8) = ( 0.0000000 0.0000000 0.1203351), wk = 0.0032787 k( 9) = ( 0.0000000 0.0000000 0.1375258), wk = 0.0032787 k( 10) = ( 0.0000000 0.0000000 0.1547166), wk = 0.0032787 k( 11) = ( 0.0000000 0.0000000 0.1719073), wk = 0.0032787 k( 12) = ( 0.0000000 0.0000000 0.1890980), wk = 0.0032787 k( 13) = ( 0.0000000 0.0000000 0.2062888), wk = 0.0032787 k( 14) = ( 0.0000000 0.0000000 0.2234795), wk = 0.0032787 k( 15) = ( 0.0000000 0.0000000 0.2406702), wk = 0.0032787 k( 16) = ( 0.0000000 0.0000000 0.2578609), wk = 0.0032787 k( 17) = ( 0.0000000 0.0000000 0.2750517), wk = 0.0032787 k( 18) = ( 0.0000000 0.0000000 0.2922424), wk = 0.0032787 k( 19) = ( 0.0000000 0.0000000 0.3094331), wk = 0.0032787 k( 20) = ( 0.0000000 0.0000000 0.3266239), wk = 0.0032787 k( 21) = ( 0.0000000 0.0000000 0.3438146), wk = 0.0032787 k( 22) = ( 0.0000000 0.0000000 0.3610053), wk = 0.0032787 k( 23) = ( 0.0000000 0.0000000 0.3781960), wk = 0.0032787 k( 24) = ( 0.0000000 0.0000000 0.3953868), wk = 0.0032787 k( 25) = ( 0.0000000 0.0000000 0.4125775), wk = 0.0032787 k( 26) = ( 0.0000000 0.0000000 0.4297682), wk = 0.0032787 k( 27) = ( 0.0000000 0.0000000 0.4469590), wk = 0.0032787 k( 28) = ( 0.0000000 0.0000000 0.4641497), wk = 0.0032787 k( 29) = ( 0.0000000 0.0000000 0.4813404), wk = 0.0032787 k( 30) = ( 0.0000000 0.0000000 0.4985312), wk = 0.0032787 k( 31) = ( 0.0000000 0.0000000 0.5157219), wk = 0.0032787 k( 32) = ( 0.0000000 0.0000000 0.5329126), wk = 0.0032787 k( 33) = ( 0.0000000 0.0000000 0.5501033), wk = 0.0032787 k( 34) = ( 0.0000000 0.0000000 0.5672941), wk = 0.0032787 k( 35) = ( 0.0000000 0.0000000 0.5672941), wk = 0.0032787 k( 36) = ( -0.0151515 0.0081211 0.5672941), wk = 0.0032787 k( 37) = ( -0.0303030 0.0162423 0.5672941), wk = 0.0032787 k( 38) = ( -0.0454546 0.0243634 0.5672941), wk = 0.0032787 k( 39) = ( -0.0606061 0.0324845 0.5672941), wk = 0.0032787 k( 40) = ( -0.0757576 0.0406057 0.5672941), wk = 0.0032787 k( 41) = ( -0.0909091 0.0487268 0.5672941), wk = 0.0032787 k( 42) = ( -0.1060606 0.0568479 0.5672941), wk = 0.0032787 k( 43) = ( -0.1212121 0.0649691 0.5672941), wk = 0.0032787 k( 44) = ( -0.1363636 0.0730902 0.5672941), wk = 0.0032787 k( 45) = ( -0.1515151 0.0812113 0.5672941), wk = 0.0032787 k( 46) = ( -0.1666667 0.0893324 0.5672941), wk = 0.0032787 k( 47) = ( -0.1818182 0.0974536 0.5672941), wk = 0.0032787 k( 48) = ( -0.1969697 0.1055747 0.5672941), wk = 0.0032787 k( 49) = ( -0.2121212 0.1136958 0.5672941), wk = 0.0032787 k( 50) = ( -0.2272727 0.1218170 0.5672941), wk = 0.0032787 k( 51) = ( -0.2424242 0.1299381 0.5672941), wk = 0.0032787 k( 52) = ( -0.2575758 0.1380592 0.5672941), wk = 0.0032787 k( 53) = ( -0.2727273 0.1461804 0.5672941), wk = 0.0032787 k( 54) = ( -0.2878788 0.1543015 0.5672941), wk = 0.0032787 k( 55) = ( -0.3030303 0.1624226 0.5672941), wk = 0.0032787 k( 56) = ( -0.3181818 0.1705438 0.5672941), wk = 0.0032787 k( 57) = ( -0.3333333 0.1786649 0.5672941), wk = 0.0032787 k( 58) = ( -0.3484849 0.1867860 0.5672941), wk = 0.0032787 k( 59) = ( -0.3636364 0.1949072 0.5672941), wk = 0.0032787 k( 60) = ( -0.3787879 0.2030283 0.5672941), wk = 0.0032787 k( 61) = ( -0.3939394 0.2111494 0.5672941), wk = 0.0032787 k( 62) = ( -0.4090909 0.2192705 0.5672941), wk = 0.0032787 k( 63) = ( -0.4242424 0.2273917 0.5672941), wk = 0.0032787 k( 64) = ( -0.4393939 0.2355128 0.5672941), wk = 0.0032787 k( 65) = ( -0.4545455 0.2436339 0.5672941), wk = 0.0032787 k( 66) = ( -0.4696970 0.2517551 0.5672941), wk = 0.0032787 k( 67) = ( -0.4848485 0.2598762 0.5672941), wk = 0.0032787 k( 68) = ( -0.5000000 0.2679973 0.5672941), wk = 0.0032787 k( 69) = ( -0.5000000 0.2679973 0.5672941), wk = 0.0032787 k( 70) = ( -0.4893617 0.2622953 0.5552240), wk = 0.0032787 k( 71) = ( -0.4787234 0.2565932 0.5431539), wk = 0.0032787 k( 72) = ( -0.4680851 0.2508911 0.5310838), wk = 0.0032787 k( 73) = ( -0.4574468 0.2451891 0.5190137), wk = 0.0032787 k( 74) = ( -0.4468085 0.2394870 0.5069436), wk = 0.0032787 k( 75) = ( -0.4361702 0.2337849 0.4948736), wk = 0.0032787 k( 76) = ( -0.4255319 0.2280828 0.4828035), wk = 0.0032787 k( 77) = ( -0.4148936 0.2223808 0.4707334), wk = 0.0032787 k( 78) = ( -0.4042553 0.2166787 0.4586633), wk = 0.0032787 k( 79) = ( -0.3936170 0.2109766 0.4465932), wk = 0.0032787 k( 80) = ( -0.3829787 0.2052746 0.4345231), wk = 0.0032787 k( 81) = ( -0.3723404 0.1995725 0.4224530), wk = 0.0032787 k( 82) = ( -0.3617021 0.1938704 0.4103830), wk = 0.0032787 k( 83) = ( -0.3510638 0.1881683 0.3983129), wk = 0.0032787 k( 84) = ( -0.3404255 0.1824663 0.3862428), wk = 0.0032787 k( 85) = ( -0.3297872 0.1767642 0.3741727), wk = 0.0032787 k( 86) = ( -0.3191489 0.1710621 0.3621026), wk = 0.0032787 k( 87) = ( -0.3085106 0.1653601 0.3500325), wk = 0.0032787 k( 88) = ( -0.2978723 0.1596580 0.3379624), wk = 0.0032787 k( 89) = ( -0.2872340 0.1539559 0.3258923), wk = 0.0032787 k( 90) = ( -0.2765957 0.1482538 0.3138223), wk = 0.0032787 k( 91) = ( -0.2659574 0.1425518 0.3017522), wk = 0.0032787 k( 92) = ( -0.2553191 0.1368497 0.2896821), wk = 0.0032787 k( 93) = ( -0.2446809 0.1311476 0.2776120), wk = 0.0032787 k( 94) = ( -0.2340425 0.1254456 0.2655419), wk = 0.0032787 k( 95) = ( -0.2234043 0.1197435 0.2534718), wk = 0.0032787 k( 96) = ( -0.2127660 0.1140414 0.2414017), wk = 0.0032787 k( 97) = ( -0.2021277 0.1083393 0.2293316), wk = 0.0032787 k( 98) = ( -0.1914894 0.1026373 0.2172616), wk = 0.0032787 k( 99) = ( -0.1808511 0.0969352 0.2051915), wk = 0.0032787 k( 100) = ( -0.1702128 0.0912331 0.1931214), wk = 0.0032787 k( 101) = ( -0.1595745 0.0855311 0.1810513), wk = 0.0032787 k( 102) = ( -0.1489362 0.0798290 0.1689812), wk = 0.0032787 k( 103) = ( -0.1382979 0.0741269 0.1569111), wk = 0.0032787 k( 104) = ( -0.1276596 0.0684248 0.1448410), wk = 0.0032787 k( 105) = ( -0.1170213 0.0627228 0.1327710), wk = 0.0032787 k( 106) = ( -0.1063830 0.0570207 0.1207009), wk = 0.0032787 k( 107) = ( -0.0957447 0.0513186 0.1086308), wk = 0.0032787 k( 108) = ( -0.0851064 0.0456166 0.0965607), wk = 0.0032787 k( 109) = ( -0.0744681 0.0399145 0.0844906), wk = 0.0032787 k( 110) = ( -0.0638298 0.0342124 0.0724205), wk = 0.0032787 k( 111) = ( -0.0531915 0.0285104 0.0603504), wk = 0.0032787 k( 112) = ( -0.0425532 0.0228083 0.0482803), wk = 0.0032787 k( 113) = ( -0.0319149 0.0171062 0.0362103), wk = 0.0032787 k( 114) = ( -0.0212766 0.0114041 0.0241402), wk = 0.0032787 k( 115) = ( -0.0106383 0.0057021 0.0120701), wk = 0.0032787 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 118) = ( 0.0082009 0.0153004 -0.0000000), wk = 0.0032787 k( 119) = ( 0.0164019 0.0306008 -0.0000000), wk = 0.0032787 k( 120) = ( 0.0246028 0.0459012 -0.0000000), wk = 0.0032787 k( 121) = ( 0.0328038 0.0612017 -0.0000000), wk = 0.0032787 k( 122) = ( 0.0410047 0.0765021 -0.0000000), wk = 0.0032787 k( 123) = ( 0.0492056 0.0918025 -0.0000000), wk = 0.0032787 k( 124) = ( 0.0574066 0.1071029 -0.0000000), wk = 0.0032787 k( 125) = ( 0.0656075 0.1224033 -0.0000000), wk = 0.0032787 k( 126) = ( 0.0738085 0.1377037 -0.0000000), wk = 0.0032787 k( 127) = ( 0.0820094 0.1530042 -0.0000000), wk = 0.0032787 k( 128) = ( 0.0902103 0.1683046 -0.0000000), wk = 0.0032787 k( 129) = ( 0.0984113 0.1836050 -0.0000000), wk = 0.0032787 k( 130) = ( 0.1066122 0.1989054 -0.0000000), wk = 0.0032787 k( 131) = ( 0.1148132 0.2142058 -0.0000000), wk = 0.0032787 k( 132) = ( 0.1230141 0.2295062 -0.0000000), wk = 0.0032787 k( 133) = ( 0.1312150 0.2448066 -0.0000000), wk = 0.0032787 k( 134) = ( 0.1394160 0.2601070 -0.0000000), wk = 0.0032787 k( 135) = ( 0.1476169 0.2754075 -0.0000000), wk = 0.0032787 k( 136) = ( 0.1558179 0.2907079 -0.0000000), wk = 0.0032787 k( 137) = ( 0.1640188 0.3060083 -0.0000000), wk = 0.0032787 k( 138) = ( 0.1722198 0.3213087 -0.0000000), wk = 0.0032787 k( 139) = ( 0.1804207 0.3366091 -0.0000000), wk = 0.0032787 k( 140) = ( 0.1886216 0.3519095 -0.0000000), wk = 0.0032787 k( 141) = ( 0.1968226 0.3672099 -0.0000000), wk = 0.0032787 k( 142) = ( 0.2050235 0.3825104 -0.0000000), wk = 0.0032787 k( 143) = ( 0.2132245 0.3978108 -0.0000000), wk = 0.0032787 k( 144) = ( 0.2214254 0.4131112 -0.0000000), wk = 0.0032787 k( 145) = ( 0.2296263 0.4284116 -0.0000000), wk = 0.0032787 k( 146) = ( 0.2378273 0.4437120 -0.0000000), wk = 0.0032787 k( 147) = ( 0.2460282 0.4590124 -0.0000000), wk = 0.0032787 k( 148) = ( 0.2542292 0.4743128 -0.0000000), wk = 0.0032787 k( 149) = ( 0.2624301 0.4896133 -0.0000000), wk = 0.0032787 k( 150) = ( 0.2706310 0.5049137 -0.0000000), wk = 0.0032787 k( 151) = ( 0.2788320 0.5202141 -0.0000000), wk = 0.0032787 k( 152) = ( 0.2870329 0.5355145 -0.0000000), wk = 0.0032787 k( 153) = ( 0.2952339 0.5508149 -0.0000000), wk = 0.0032787 k( 154) = ( 0.3034348 0.5661153 -0.0000000), wk = 0.0032787 k( 155) = ( 0.3116357 0.5814157 -0.0000000), wk = 0.0032787 k( 156) = ( 0.3198367 0.5967162 -0.0000000), wk = 0.0032787 k( 157) = ( 0.3280376 0.6120166 -0.0000000), wk = 0.0032787 k( 158) = ( 0.3362386 0.6273170 -0.0000000), wk = 0.0032787 k( 159) = ( 0.3444395 0.6426174 -0.0000000), wk = 0.0032787 k( 160) = ( 0.3526404 0.6579178 -0.0000000), wk = 0.0032787 k( 161) = ( 0.3608414 0.6732182 -0.0000000), wk = 0.0032787 k( 162) = ( 0.3690423 0.6885186 -0.0000000), wk = 0.0032787 k( 163) = ( 0.3772433 0.7038190 -0.0000000), wk = 0.0032787 k( 164) = ( 0.3854442 0.7191195 -0.0000000), wk = 0.0032787 k( 165) = ( 0.3936451 0.7344199 -0.0000000), wk = 0.0032787 k( 166) = ( 0.3936451 0.7344199 -0.0000000), wk = 0.0032787 k( 167) = ( 0.3898650 0.7273673 0.0149288), wk = 0.0032787 k( 168) = ( 0.3860849 0.7203148 0.0298576), wk = 0.0032787 k( 169) = ( 0.3823047 0.7132622 0.0447864), wk = 0.0032787 k( 170) = ( 0.3785246 0.7062096 0.0597152), wk = 0.0032787 k( 171) = ( 0.3747445 0.6991571 0.0746440), wk = 0.0032787 k( 172) = ( 0.3709643 0.6921045 0.0895728), wk = 0.0032787 k( 173) = ( 0.3671842 0.6850520 0.1045015), wk = 0.0032787 k( 174) = ( 0.3634041 0.6779994 0.1194303), wk = 0.0032787 k( 175) = ( 0.3596239 0.6709468 0.1343591), wk = 0.0032787 k( 176) = ( 0.3558438 0.6638943 0.1492879), wk = 0.0032787 k( 177) = ( 0.3520637 0.6568417 0.1642167), wk = 0.0032787 k( 178) = ( 0.3482835 0.6497891 0.1791455), wk = 0.0032787 k( 179) = ( 0.3445034 0.6427366 0.1940743), wk = 0.0032787 k( 180) = ( 0.3407232 0.6356840 0.2090031), wk = 0.0032787 k( 181) = ( 0.3369431 0.6286315 0.2239319), wk = 0.0032787 k( 182) = ( 0.3331630 0.6215789 0.2388607), wk = 0.0032787 k( 183) = ( 0.3293828 0.6145263 0.2537895), wk = 0.0032787 k( 184) = ( 0.3256027 0.6074738 0.2687183), wk = 0.0032787 k( 185) = ( 0.3218226 0.6004212 0.2836470), wk = 0.0032787 k( 186) = ( 0.3180424 0.5933687 0.2985758), wk = 0.0032787 k( 187) = ( 0.3142623 0.5863161 0.3135046), wk = 0.0032787 k( 188) = ( 0.3104822 0.5792635 0.3284334), wk = 0.0032787 k( 189) = ( 0.3067020 0.5722110 0.3433622), wk = 0.0032787 k( 190) = ( 0.3029219 0.5651584 0.3582910), wk = 0.0032787 k( 191) = ( 0.2991418 0.5581058 0.3732198), wk = 0.0032787 k( 192) = ( 0.2953616 0.5510533 0.3881486), wk = 0.0032787 k( 193) = ( 0.2915815 0.5440007 0.4030774), wk = 0.0032787 k( 194) = ( 0.2878014 0.5369482 0.4180062), wk = 0.0032787 k( 195) = ( 0.2840212 0.5298956 0.4329350), wk = 0.0032787 k( 196) = ( 0.2802411 0.5228430 0.4478637), wk = 0.0032787 k( 197) = ( 0.2764609 0.5157905 0.4627925), wk = 0.0032787 k( 198) = ( 0.2726808 0.5087379 0.4777213), wk = 0.0032787 k( 199) = ( 0.2689007 0.5016854 0.4926501), wk = 0.0032787 k( 200) = ( 0.2651205 0.4946328 0.5075789), wk = 0.0032787 k( 201) = ( 0.2613404 0.4875802 0.5225077), wk = 0.0032787 k( 202) = ( 0.2575603 0.4805277 0.5374365), wk = 0.0032787 k( 203) = ( 0.2537801 0.4734751 0.5523653), wk = 0.0032787 k( 204) = ( 0.2500000 0.4664225 0.5672941), wk = 0.0032787 k( 205) = ( 0.2500000 0.4664225 0.5672941), wk = 0.0032787 k( 206) = ( 0.2395833 0.4720058 0.5554754), wk = 0.0032787 k( 207) = ( 0.2291667 0.4775891 0.5436568), wk = 0.0032787 k( 208) = ( 0.2187500 0.4831724 0.5318382), wk = 0.0032787 k( 209) = ( 0.2083333 0.4887557 0.5200196), wk = 0.0032787 k( 210) = ( 0.1979167 0.4943389 0.5082009), wk = 0.0032787 k( 211) = ( 0.1875000 0.4999222 0.4963823), wk = 0.0032787 k( 212) = ( 0.1770833 0.5055055 0.4845637), wk = 0.0032787 k( 213) = ( 0.1666667 0.5110888 0.4727451), wk = 0.0032787 k( 214) = ( 0.1562500 0.5166720 0.4609264), wk = 0.0032787 k( 215) = ( 0.1458333 0.5222553 0.4491078), wk = 0.0032787 k( 216) = ( 0.1354167 0.5278386 0.4372892), wk = 0.0032787 k( 217) = ( 0.1250000 0.5334219 0.4254706), wk = 0.0032787 k( 218) = ( 0.1145833 0.5390052 0.4136519), wk = 0.0032787 k( 219) = ( 0.1041667 0.5445884 0.4018333), wk = 0.0032787 k( 220) = ( 0.0937500 0.5501717 0.3900147), wk = 0.0032787 k( 221) = ( 0.0833333 0.5557550 0.3781960), wk = 0.0032787 k( 222) = ( 0.0729167 0.5613383 0.3663774), wk = 0.0032787 k( 223) = ( 0.0625000 0.5669215 0.3545588), wk = 0.0032787 k( 224) = ( 0.0520833 0.5725048 0.3427402), wk = 0.0032787 k( 225) = ( 0.0416667 0.5780881 0.3309216), wk = 0.0032787 k( 226) = ( 0.0312500 0.5836714 0.3191029), wk = 0.0032787 k( 227) = ( 0.0208333 0.5892547 0.3072843), wk = 0.0032787 k( 228) = ( 0.0104167 0.5948379 0.2954657), wk = 0.0032787 k( 229) = ( 0.0000000 0.6004212 0.2836470), wk = 0.0032787 k( 230) = ( 0.0000000 0.6004212 0.2836470), wk = 0.0032787 k( 231) = ( -0.0135740 0.5958006 0.2934280), wk = 0.0032787 k( 232) = ( -0.0271479 0.5911799 0.3032089), wk = 0.0032787 k( 233) = ( -0.0407219 0.5865593 0.3129898), wk = 0.0032787 k( 234) = ( -0.0542959 0.5819386 0.3227708), wk = 0.0032787 k( 235) = ( -0.0678698 0.5773180 0.3325517), wk = 0.0032787 k( 236) = ( -0.0814438 0.5726974 0.3423326), wk = 0.0032787 k( 237) = ( -0.0950178 0.5680767 0.3521136), wk = 0.0032787 k( 238) = ( -0.1085918 0.5634561 0.3618945), wk = 0.0032787 k( 239) = ( -0.1221657 0.5588354 0.3716754), wk = 0.0032787 k( 240) = ( -0.1357397 0.5542148 0.3814564), wk = 0.0032787 k( 241) = ( -0.1493137 0.5495941 0.3912373), wk = 0.0032787 k( 242) = ( -0.1628876 0.5449735 0.4010182), wk = 0.0032787 k( 243) = ( -0.1764616 0.5403528 0.4107992), wk = 0.0032787 k( 244) = ( -0.1900356 0.5357322 0.4205801), wk = 0.0032787 k( 245) = ( -0.2036096 0.5311116 0.4303610), wk = 0.0032787 k( 246) = ( -0.2171835 0.5264909 0.4401420), wk = 0.0032787 k( 247) = ( -0.2307575 0.5218703 0.4499229), wk = 0.0032787 k( 248) = ( -0.2443315 0.5172496 0.4597038), wk = 0.0032787 k( 249) = ( -0.2579054 0.5126290 0.4694848), wk = 0.0032787 k( 250) = ( -0.2714794 0.5080083 0.4792657), wk = 0.0032787 k( 251) = ( -0.2850534 0.5033877 0.4890466), wk = 0.0032787 k( 252) = ( -0.2986274 0.4987670 0.4988275), wk = 0.0032787 k( 253) = ( -0.3122013 0.4941464 0.5086085), wk = 0.0032787 k( 254) = ( -0.3257753 0.4895258 0.5183894), wk = 0.0032787 k( 255) = ( -0.3393493 0.4849051 0.5281703), wk = 0.0032787 k( 256) = ( -0.3529232 0.4802845 0.5379513), wk = 0.0032787 k( 257) = ( -0.3664972 0.4756638 0.5477322), wk = 0.0032787 k( 258) = ( -0.3800712 0.4710432 0.5575131), wk = 0.0032787 k( 259) = ( -0.3936451 0.4664226 0.5672941), wk = 0.0032787 k( 260) = ( -0.3936451 0.4664226 0.5672941), wk = 0.0032787 k( 261) = ( -0.4018263 0.4511591 0.5672941), wk = 0.0032787 k( 262) = ( -0.4100074 0.4358956 0.5672941), wk = 0.0032787 k( 263) = ( -0.4181886 0.4206321 0.5672941), wk = 0.0032787 k( 264) = ( -0.4263697 0.4053686 0.5672941), wk = 0.0032787 k( 265) = ( -0.4345509 0.3901052 0.5672941), wk = 0.0032787 k( 266) = ( -0.4427320 0.3748417 0.5672941), wk = 0.0032787 k( 267) = ( -0.4509131 0.3595782 0.5672941), wk = 0.0032787 k( 268) = ( -0.4590943 0.3443147 0.5672941), wk = 0.0032787 k( 269) = ( -0.4672754 0.3290512 0.5672941), wk = 0.0032787 k( 270) = ( -0.4754566 0.3137878 0.5672941), wk = 0.0032787 k( 271) = ( -0.4836377 0.2985243 0.5672941), wk = 0.0032787 k( 272) = ( -0.4918189 0.2832608 0.5672941), wk = 0.0032787 k( 273) = ( -0.5000000 0.2679973 0.5672941), wk = 0.0032787 k( 274) = ( 0.0000000 0.0000000 0.5672941), wk = 0.0032787 k( 275) = ( 0.0080645 0.0150459 0.5672941), wk = 0.0032787 k( 276) = ( 0.0161290 0.0300918 0.5672941), wk = 0.0032787 k( 277) = ( 0.0241936 0.0451377 0.5672941), wk = 0.0032787 k( 278) = ( 0.0322581 0.0601835 0.5672941), wk = 0.0032787 k( 279) = ( 0.0403226 0.0752294 0.5672941), wk = 0.0032787 k( 280) = ( 0.0483871 0.0902753 0.5672941), wk = 0.0032787 k( 281) = ( 0.0564516 0.1053212 0.5672941), wk = 0.0032787 k( 282) = ( 0.0645161 0.1203671 0.5672941), wk = 0.0032787 k( 283) = ( 0.0725806 0.1354130 0.5672941), wk = 0.0032787 k( 284) = ( 0.0806452 0.1504589 0.5672941), wk = 0.0032787 k( 285) = ( 0.0887097 0.1655048 0.5672941), wk = 0.0032787 k( 286) = ( 0.0967742 0.1805507 0.5672941), wk = 0.0032787 k( 287) = ( 0.1048387 0.1955966 0.5672941), wk = 0.0032787 k( 288) = ( 0.1129032 0.2106424 0.5672941), wk = 0.0032787 k( 289) = ( 0.1209677 0.2256883 0.5672941), wk = 0.0032787 k( 290) = ( 0.1290323 0.2407342 0.5672941), wk = 0.0032787 k( 291) = ( 0.1370968 0.2557801 0.5672941), wk = 0.0032787 k( 292) = ( 0.1451613 0.2708260 0.5672941), wk = 0.0032787 k( 293) = ( 0.1532258 0.2858719 0.5672941), wk = 0.0032787 k( 294) = ( 0.1612903 0.3009178 0.5672941), wk = 0.0032787 k( 295) = ( 0.1693548 0.3159637 0.5672941), wk = 0.0032787 k( 296) = ( 0.1774194 0.3310095 0.5672941), wk = 0.0032787 k( 297) = ( 0.1854839 0.3460554 0.5672941), wk = 0.0032787 k( 298) = ( 0.1935484 0.3611013 0.5672941), wk = 0.0032787 k( 299) = ( 0.2016129 0.3761472 0.5672941), wk = 0.0032787 k( 300) = ( 0.2096774 0.3911931 0.5672941), wk = 0.0032787 k( 301) = ( 0.2177419 0.4062390 0.5672941), wk = 0.0032787 k( 302) = ( 0.2258064 0.4212849 0.5672941), wk = 0.0032787 k( 303) = ( 0.2338710 0.4363308 0.5672941), wk = 0.0032787 k( 304) = ( 0.2419355 0.4513767 0.5672941), wk = 0.0032787 k( 305) = ( 0.2500000 0.4664225 0.5672941), wk = 0.0032787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0000000 0.0000000 0.0151515), wk = 0.0032787 k( 3) = ( 0.0000000 0.0000000 0.0303030), wk = 0.0032787 k( 4) = ( 0.0000000 0.0000000 0.0454545), wk = 0.0032787 k( 5) = ( 0.0000000 0.0000000 0.0606061), wk = 0.0032787 k( 6) = ( 0.0000000 0.0000000 0.0757576), wk = 0.0032787 k( 7) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0032787 k( 8) = ( 0.0000000 0.0000000 0.1060606), wk = 0.0032787 k( 9) = ( 0.0000000 0.0000000 0.1212121), wk = 0.0032787 k( 10) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0032787 k( 11) = ( 0.0000000 0.0000000 0.1515151), wk = 0.0032787 k( 12) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032787 k( 13) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0032787 k( 14) = ( 0.0000000 0.0000000 0.1969697), wk = 0.0032787 k( 15) = ( 0.0000000 0.0000000 0.2121212), wk = 0.0032787 k( 16) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0032787 k( 17) = ( 0.0000000 0.0000000 0.2424242), wk = 0.0032787 k( 18) = ( 0.0000000 0.0000000 0.2575758), wk = 0.0032787 k( 19) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0032787 k( 20) = ( 0.0000000 0.0000000 0.2878788), wk = 0.0032787 k( 21) = ( 0.0000000 0.0000000 0.3030303), wk = 0.0032787 k( 22) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0032787 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032787 k( 24) = ( 0.0000000 0.0000000 0.3484848), wk = 0.0032787 k( 25) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0032787 k( 26) = ( 0.0000000 0.0000000 0.3787879), wk = 0.0032787 k( 27) = ( 0.0000000 0.0000000 0.3939394), wk = 0.0032787 k( 28) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0032787 k( 29) = ( 0.0000000 0.0000000 0.4242424), wk = 0.0032787 k( 30) = ( 0.0000000 0.0000000 0.4393939), wk = 0.0032787 k( 31) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0032787 k( 32) = ( 0.0000000 0.0000000 0.4696970), wk = 0.0032787 k( 33) = ( 0.0000000 0.0000000 0.4848485), wk = 0.0032787 k( 34) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 36) = ( -0.0151515 0.0151515 0.5000000), wk = 0.0032787 k( 37) = ( -0.0303030 0.0303030 0.5000000), wk = 0.0032787 k( 38) = ( -0.0454546 0.0454546 0.5000000), wk = 0.0032787 k( 39) = ( -0.0606061 0.0606061 0.5000000), wk = 0.0032787 k( 40) = ( -0.0757576 0.0757576 0.5000000), wk = 0.0032787 k( 41) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0032787 k( 42) = ( -0.1060606 0.1060606 0.5000000), wk = 0.0032787 k( 43) = ( -0.1212121 0.1212121 0.5000000), wk = 0.0032787 k( 44) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0032787 k( 45) = ( -0.1515151 0.1515151 0.5000000), wk = 0.0032787 k( 46) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0032787 k( 47) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0032787 k( 48) = ( -0.1969697 0.1969697 0.5000000), wk = 0.0032787 k( 49) = ( -0.2121212 0.2121212 0.5000000), wk = 0.0032787 k( 50) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0032787 k( 51) = ( -0.2424242 0.2424242 0.5000000), wk = 0.0032787 k( 52) = ( -0.2575758 0.2575758 0.5000000), wk = 0.0032787 k( 53) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0032787 k( 54) = ( -0.2878788 0.2878788 0.5000000), wk = 0.0032787 k( 55) = ( -0.3030303 0.3030303 0.5000000), wk = 0.0032787 k( 56) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0032787 k( 57) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0032787 k( 58) = ( -0.3484849 0.3484849 0.5000000), wk = 0.0032787 k( 59) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0032787 k( 60) = ( -0.3787879 0.3787879 0.5000000), wk = 0.0032787 k( 61) = ( -0.3939394 0.3939394 0.5000000), wk = 0.0032787 k( 62) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0032787 k( 63) = ( -0.4242424 0.4242424 0.5000000), wk = 0.0032787 k( 64) = ( -0.4393939 0.4393939 0.5000000), wk = 0.0032787 k( 65) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0032787 k( 66) = ( -0.4696970 0.4696970 0.5000000), wk = 0.0032787 k( 67) = ( -0.4848485 0.4848485 0.5000000), wk = 0.0032787 k( 68) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 69) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 70) = ( -0.4893617 0.4893617 0.4893617), wk = 0.0032787 k( 71) = ( -0.4787234 0.4787234 0.4787234), wk = 0.0032787 k( 72) = ( -0.4680851 0.4680851 0.4680851), wk = 0.0032787 k( 73) = ( -0.4574468 0.4574468 0.4574468), wk = 0.0032787 k( 74) = ( -0.4468085 0.4468085 0.4468085), wk = 0.0032787 k( 75) = ( -0.4361702 0.4361702 0.4361702), wk = 0.0032787 k( 76) = ( -0.4255319 0.4255319 0.4255319), wk = 0.0032787 k( 77) = ( -0.4148936 0.4148936 0.4148936), wk = 0.0032787 k( 78) = ( -0.4042553 0.4042553 0.4042553), wk = 0.0032787 k( 79) = ( -0.3936170 0.3936170 0.3936170), wk = 0.0032787 k( 80) = ( -0.3829787 0.3829787 0.3829787), wk = 0.0032787 k( 81) = ( -0.3723404 0.3723404 0.3723404), wk = 0.0032787 k( 82) = ( -0.3617021 0.3617021 0.3617021), wk = 0.0032787 k( 83) = ( -0.3510638 0.3510638 0.3510638), wk = 0.0032787 k( 84) = ( -0.3404255 0.3404255 0.3404255), wk = 0.0032787 k( 85) = ( -0.3297872 0.3297872 0.3297872), wk = 0.0032787 k( 86) = ( -0.3191489 0.3191489 0.3191489), wk = 0.0032787 k( 87) = ( -0.3085106 0.3085106 0.3085106), wk = 0.0032787 k( 88) = ( -0.2978723 0.2978723 0.2978723), wk = 0.0032787 k( 89) = ( -0.2872340 0.2872340 0.2872340), wk = 0.0032787 k( 90) = ( -0.2765957 0.2765957 0.2765957), wk = 0.0032787 k( 91) = ( -0.2659574 0.2659574 0.2659574), wk = 0.0032787 k( 92) = ( -0.2553191 0.2553191 0.2553191), wk = 0.0032787 k( 93) = ( -0.2446809 0.2446809 0.2446808), wk = 0.0032787 k( 94) = ( -0.2340425 0.2340425 0.2340425), wk = 0.0032787 k( 95) = ( -0.2234043 0.2234043 0.2234043), wk = 0.0032787 k( 96) = ( -0.2127660 0.2127660 0.2127660), wk = 0.0032787 k( 97) = ( -0.2021277 0.2021277 0.2021277), wk = 0.0032787 k( 98) = ( -0.1914894 0.1914894 0.1914894), wk = 0.0032787 k( 99) = ( -0.1808511 0.1808511 0.1808511), wk = 0.0032787 k( 100) = ( -0.1702128 0.1702128 0.1702128), wk = 0.0032787 k( 101) = ( -0.1595745 0.1595745 0.1595745), wk = 0.0032787 k( 102) = ( -0.1489362 0.1489362 0.1489362), wk = 0.0032787 k( 103) = ( -0.1382979 0.1382979 0.1382979), wk = 0.0032787 k( 104) = ( -0.1276596 0.1276596 0.1276596), wk = 0.0032787 k( 105) = ( -0.1170213 0.1170213 0.1170213), wk = 0.0032787 k( 106) = ( -0.1063830 0.1063830 0.1063830), wk = 0.0032787 k( 107) = ( -0.0957447 0.0957447 0.0957447), wk = 0.0032787 k( 108) = ( -0.0851064 0.0851064 0.0851064), wk = 0.0032787 k( 109) = ( -0.0744681 0.0744681 0.0744681), wk = 0.0032787 k( 110) = ( -0.0638298 0.0638298 0.0638298), wk = 0.0032787 k( 111) = ( -0.0531915 0.0531915 0.0531915), wk = 0.0032787 k( 112) = ( -0.0425532 0.0425532 0.0425532), wk = 0.0032787 k( 113) = ( -0.0319149 0.0319149 0.0319149), wk = 0.0032787 k( 114) = ( -0.0212766 0.0212766 0.0212766), wk = 0.0032787 k( 115) = ( -0.0106383 0.0106383 0.0106383), wk = 0.0032787 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 118) = ( 0.0082009 0.0082009 -0.0082009), wk = 0.0032787 k( 119) = ( 0.0164019 0.0164019 -0.0164019), wk = 0.0032787 k( 120) = ( 0.0246028 0.0246028 -0.0246028), wk = 0.0032787 k( 121) = ( 0.0328038 0.0328038 -0.0328038), wk = 0.0032787 k( 122) = ( 0.0410047 0.0410047 -0.0410047), wk = 0.0032787 k( 123) = ( 0.0492056 0.0492056 -0.0492056), wk = 0.0032787 k( 124) = ( 0.0574066 0.0574066 -0.0574066), wk = 0.0032787 k( 125) = ( 0.0656075 0.0656075 -0.0656075), wk = 0.0032787 k( 126) = ( 0.0738085 0.0738085 -0.0738085), wk = 0.0032787 k( 127) = ( 0.0820094 0.0820094 -0.0820094), wk = 0.0032787 k( 128) = ( 0.0902103 0.0902103 -0.0902104), wk = 0.0032787 k( 129) = ( 0.0984113 0.0984113 -0.0984113), wk = 0.0032787 k( 130) = ( 0.1066122 0.1066122 -0.1066122), wk = 0.0032787 k( 131) = ( 0.1148132 0.1148132 -0.1148132), wk = 0.0032787 k( 132) = ( 0.1230141 0.1230141 -0.1230141), wk = 0.0032787 k( 133) = ( 0.1312150 0.1312150 -0.1312150), wk = 0.0032787 k( 134) = ( 0.1394160 0.1394160 -0.1394160), wk = 0.0032787 k( 135) = ( 0.1476169 0.1476169 -0.1476169), wk = 0.0032787 k( 136) = ( 0.1558179 0.1558179 -0.1558179), wk = 0.0032787 k( 137) = ( 0.1640188 0.1640188 -0.1640188), wk = 0.0032787 k( 138) = ( 0.1722198 0.1722198 -0.1722198), wk = 0.0032787 k( 139) = ( 0.1804207 0.1804207 -0.1804207), wk = 0.0032787 k( 140) = ( 0.1886216 0.1886216 -0.1886216), wk = 0.0032787 k( 141) = ( 0.1968226 0.1968226 -0.1968226), wk = 0.0032787 k( 142) = ( 0.2050235 0.2050235 -0.2050235), wk = 0.0032787 k( 143) = ( 0.2132245 0.2132245 -0.2132245), wk = 0.0032787 k( 144) = ( 0.2214254 0.2214254 -0.2214254), wk = 0.0032787 k( 145) = ( 0.2296263 0.2296263 -0.2296263), wk = 0.0032787 k( 146) = ( 0.2378273 0.2378273 -0.2378273), wk = 0.0032787 k( 147) = ( 0.2460282 0.2460282 -0.2460282), wk = 0.0032787 k( 148) = ( 0.2542292 0.2542292 -0.2542292), wk = 0.0032787 k( 149) = ( 0.2624301 0.2624301 -0.2624301), wk = 0.0032787 k( 150) = ( 0.2706310 0.2706310 -0.2706310), wk = 0.0032787 k( 151) = ( 0.2788320 0.2788320 -0.2788320), wk = 0.0032787 k( 152) = ( 0.2870329 0.2870329 -0.2870329), wk = 0.0032787 k( 153) = ( 0.2952339 0.2952339 -0.2952339), wk = 0.0032787 k( 154) = ( 0.3034348 0.3034348 -0.3034348), wk = 0.0032787 k( 155) = ( 0.3116357 0.3116357 -0.3116357), wk = 0.0032787 k( 156) = ( 0.3198367 0.3198367 -0.3198367), wk = 0.0032787 k( 157) = ( 0.3280376 0.3280376 -0.3280376), wk = 0.0032787 k( 158) = ( 0.3362386 0.3362386 -0.3362386), wk = 0.0032787 k( 159) = ( 0.3444395 0.3444395 -0.3444395), wk = 0.0032787 k( 160) = ( 0.3526404 0.3526404 -0.3526404), wk = 0.0032787 k( 161) = ( 0.3608414 0.3608414 -0.3608414), wk = 0.0032787 k( 162) = ( 0.3690423 0.3690423 -0.3690423), wk = 0.0032787 k( 163) = ( 0.3772433 0.3772433 -0.3772433), wk = 0.0032787 k( 164) = ( 0.3854442 0.3854442 -0.3854442), wk = 0.0032787 k( 165) = ( 0.3936451 0.3936451 -0.3936451), wk = 0.0032787 k( 166) = ( 0.3936451 0.3936451 -0.3936451), wk = 0.0032787 k( 167) = ( 0.3898650 0.3898650 -0.3767071), wk = 0.0032787 k( 168) = ( 0.3860849 0.3860849 -0.3597691), wk = 0.0032787 k( 169) = ( 0.3823047 0.3823047 -0.3428311), wk = 0.0032787 k( 170) = ( 0.3785246 0.3785246 -0.3258930), wk = 0.0032787 k( 171) = ( 0.3747445 0.3747445 -0.3089550), wk = 0.0032787 k( 172) = ( 0.3709643 0.3709643 -0.2920170), wk = 0.0032787 k( 173) = ( 0.3671842 0.3671842 -0.2750789), wk = 0.0032787 k( 174) = ( 0.3634041 0.3634041 -0.2581409), wk = 0.0032787 k( 175) = ( 0.3596239 0.3596239 -0.2412029), wk = 0.0032787 k( 176) = ( 0.3558438 0.3558438 -0.2242648), wk = 0.0032787 k( 177) = ( 0.3520637 0.3520637 -0.2073268), wk = 0.0032787 k( 178) = ( 0.3482835 0.3482835 -0.1903888), wk = 0.0032787 k( 179) = ( 0.3445034 0.3445034 -0.1734508), wk = 0.0032787 k( 180) = ( 0.3407232 0.3407232 -0.1565127), wk = 0.0032787 k( 181) = ( 0.3369431 0.3369431 -0.1395747), wk = 0.0032787 k( 182) = ( 0.3331630 0.3331630 -0.1226367), wk = 0.0032787 k( 183) = ( 0.3293828 0.3293828 -0.1056986), wk = 0.0032787 k( 184) = ( 0.3256027 0.3256027 -0.0887606), wk = 0.0032787 k( 185) = ( 0.3218226 0.3218226 -0.0718226), wk = 0.0032787 k( 186) = ( 0.3180424 0.3180424 -0.0548845), wk = 0.0032787 k( 187) = ( 0.3142623 0.3142623 -0.0379465), wk = 0.0032787 k( 188) = ( 0.3104822 0.3104822 -0.0210085), wk = 0.0032787 k( 189) = ( 0.3067020 0.3067020 -0.0040704), wk = 0.0032787 k( 190) = ( 0.3029219 0.3029219 0.0128676), wk = 0.0032787 k( 191) = ( 0.2991418 0.2991418 0.0298056), wk = 0.0032787 k( 192) = ( 0.2953616 0.2953616 0.0467436), wk = 0.0032787 k( 193) = ( 0.2915815 0.2915815 0.0636817), wk = 0.0032787 k( 194) = ( 0.2878014 0.2878013 0.0806197), wk = 0.0032787 k( 195) = ( 0.2840212 0.2840212 0.0975577), wk = 0.0032787 k( 196) = ( 0.2802411 0.2802411 0.1144958), wk = 0.0032787 k( 197) = ( 0.2764609 0.2764609 0.1314338), wk = 0.0032787 k( 198) = ( 0.2726808 0.2726808 0.1483718), wk = 0.0032787 k( 199) = ( 0.2689007 0.2689007 0.1653098), wk = 0.0032787 k( 200) = ( 0.2651205 0.2651205 0.1822479), wk = 0.0032787 k( 201) = ( 0.2613404 0.2613404 0.1991859), wk = 0.0032787 k( 202) = ( 0.2575603 0.2575603 0.2161239), wk = 0.0032787 k( 203) = ( 0.2537801 0.2537801 0.2330620), wk = 0.0032787 k( 204) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032787 k( 205) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032787 k( 206) = ( 0.2395833 0.2604167 0.2395833), wk = 0.0032787 k( 207) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0032787 k( 208) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0032787 k( 209) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0032787 k( 210) = ( 0.1979167 0.3020833 0.1979167), wk = 0.0032787 k( 211) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0032787 k( 212) = ( 0.1770833 0.3229167 0.1770833), wk = 0.0032787 k( 213) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0032787 k( 214) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0032787 k( 215) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0032787 k( 216) = ( 0.1354167 0.3645833 0.1354167), wk = 0.0032787 k( 217) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0032787 k( 218) = ( 0.1145833 0.3854167 0.1145833), wk = 0.0032787 k( 219) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0032787 k( 220) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0032787 k( 221) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0032787 k( 222) = ( 0.0729167 0.4270833 0.0729167), wk = 0.0032787 k( 223) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0032787 k( 224) = ( 0.0520833 0.4479167 0.0520833), wk = 0.0032787 k( 225) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0032787 k( 226) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0032787 k( 227) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0032787 k( 228) = ( 0.0104167 0.4895833 0.0104167), wk = 0.0032787 k( 229) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032787 k( 230) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032787 k( 231) = ( -0.0135740 0.5036674 0.0135740), wk = 0.0032787 k( 232) = ( -0.0271479 0.5073348 0.0271479), wk = 0.0032787 k( 233) = ( -0.0407219 0.5110022 0.0407219), wk = 0.0032787 k( 234) = ( -0.0542959 0.5146696 0.0542959), wk = 0.0032787 k( 235) = ( -0.0678698 0.5183370 0.0678698), wk = 0.0032787 k( 236) = ( -0.0814438 0.5220044 0.0814438), wk = 0.0032787 k( 237) = ( -0.0950178 0.5256719 0.0950178), wk = 0.0032787 k( 238) = ( -0.1085918 0.5293393 0.1085918), wk = 0.0032787 k( 239) = ( -0.1221657 0.5330067 0.1221657), wk = 0.0032787 k( 240) = ( -0.1357397 0.5366741 0.1357397), wk = 0.0032787 k( 241) = ( -0.1493137 0.5403415 0.1493137), wk = 0.0032787 k( 242) = ( -0.1628876 0.5440089 0.1628876), wk = 0.0032787 k( 243) = ( -0.1764616 0.5476763 0.1764616), wk = 0.0032787 k( 244) = ( -0.1900356 0.5513437 0.1900356), wk = 0.0032787 k( 245) = ( -0.2036096 0.5550111 0.2036096), wk = 0.0032787 k( 246) = ( -0.2171835 0.5586785 0.2171835), wk = 0.0032787 k( 247) = ( -0.2307575 0.5623459 0.2307575), wk = 0.0032787 k( 248) = ( -0.2443315 0.5660134 0.2443315), wk = 0.0032787 k( 249) = ( -0.2579054 0.5696808 0.2579054), wk = 0.0032787 k( 250) = ( -0.2714794 0.5733482 0.2714794), wk = 0.0032787 k( 251) = ( -0.2850534 0.5770156 0.2850534), wk = 0.0032787 k( 252) = ( -0.2986274 0.5806830 0.2986273), wk = 0.0032787 k( 253) = ( -0.3122013 0.5843504 0.3122013), wk = 0.0032787 k( 254) = ( -0.3257753 0.5880178 0.3257753), wk = 0.0032787 k( 255) = ( -0.3393493 0.5916852 0.3393493), wk = 0.0032787 k( 256) = ( -0.3529232 0.5953526 0.3529232), wk = 0.0032787 k( 257) = ( -0.3664972 0.5990200 0.3664972), wk = 0.0032787 k( 258) = ( -0.3800712 0.6026875 0.3800712), wk = 0.0032787 k( 259) = ( -0.3936451 0.6063549 0.3936451), wk = 0.0032787 k( 260) = ( -0.3936451 0.6063549 0.3936451), wk = 0.0032787 k( 261) = ( -0.4018263 0.5981737 0.4018263), wk = 0.0032787 k( 262) = ( -0.4100074 0.5899926 0.4100074), wk = 0.0032787 k( 263) = ( -0.4181886 0.5818114 0.4181886), wk = 0.0032787 k( 264) = ( -0.4263697 0.5736303 0.4263697), wk = 0.0032787 k( 265) = ( -0.4345509 0.5654491 0.4345509), wk = 0.0032787 k( 266) = ( -0.4427320 0.5572680 0.4427320), wk = 0.0032787 k( 267) = ( -0.4509131 0.5490869 0.4509131), wk = 0.0032787 k( 268) = ( -0.4590943 0.5409057 0.4590943), wk = 0.0032787 k( 269) = ( -0.4672754 0.5327246 0.4672754), wk = 0.0032787 k( 270) = ( -0.4754566 0.5245434 0.4754566), wk = 0.0032787 k( 271) = ( -0.4836377 0.5163623 0.4836377), wk = 0.0032787 k( 272) = ( -0.4918189 0.5081811 0.4918189), wk = 0.0032787 k( 273) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 274) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 275) = ( 0.0080645 0.0080645 0.4919355), wk = 0.0032787 k( 276) = ( 0.0161290 0.0161290 0.4838710), wk = 0.0032787 k( 277) = ( 0.0241936 0.0241935 0.4758064), wk = 0.0032787 k( 278) = ( 0.0322581 0.0322581 0.4677419), wk = 0.0032787 k( 279) = ( 0.0403226 0.0403226 0.4596774), wk = 0.0032787 k( 280) = ( 0.0483871 0.0483871 0.4516129), wk = 0.0032787 k( 281) = ( 0.0564516 0.0564516 0.4435484), wk = 0.0032787 k( 282) = ( 0.0645161 0.0645161 0.4354839), wk = 0.0032787 k( 283) = ( 0.0725806 0.0725806 0.4274193), wk = 0.0032787 k( 284) = ( 0.0806452 0.0806452 0.4193548), wk = 0.0032787 k( 285) = ( 0.0887097 0.0887097 0.4112903), wk = 0.0032787 k( 286) = ( 0.0967742 0.0967742 0.4032258), wk = 0.0032787 k( 287) = ( 0.1048387 0.1048387 0.3951613), wk = 0.0032787 k( 288) = ( 0.1129032 0.1129032 0.3870968), wk = 0.0032787 k( 289) = ( 0.1209677 0.1209677 0.3790323), wk = 0.0032787 k( 290) = ( 0.1290323 0.1290323 0.3709677), wk = 0.0032787 k( 291) = ( 0.1370968 0.1370968 0.3629032), wk = 0.0032787 k( 292) = ( 0.1451613 0.1451613 0.3548387), wk = 0.0032787 k( 293) = ( 0.1532258 0.1532258 0.3467742), wk = 0.0032787 k( 294) = ( 0.1612903 0.1612903 0.3387097), wk = 0.0032787 k( 295) = ( 0.1693548 0.1693548 0.3306452), wk = 0.0032787 k( 296) = ( 0.1774194 0.1774194 0.3225806), wk = 0.0032787 k( 297) = ( 0.1854839 0.1854839 0.3145161), wk = 0.0032787 k( 298) = ( 0.1935484 0.1935484 0.3064516), wk = 0.0032787 k( 299) = ( 0.2016129 0.2016129 0.2983871), wk = 0.0032787 k( 300) = ( 0.2096774 0.2096774 0.2903226), wk = 0.0032787 k( 301) = ( 0.2177419 0.2177419 0.2822581), wk = 0.0032787 k( 302) = ( 0.2258064 0.2258065 0.2741936), wk = 0.0032787 k( 303) = ( 0.2338710 0.2338710 0.2661290), wk = 0.0032787 k( 304) = ( 0.2419355 0.2419355 0.2580645), wk = 0.0032787 k( 305) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032787 Dense grid: 51205 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 33973 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 244, 44) NL pseudopotentials 0.38 Mb ( 122, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1423) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 244, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) The potential is recalculated from file : ./FeSb2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.2 secs Computing kpt #: 11 total cpu time spent up to now is 6.7 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 8.1 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 9.0 secs Computing kpt #: 17 total cpu time spent up to now is 9.5 secs Computing kpt #: 18 total cpu time spent up to now is 9.9 secs Computing kpt #: 19 total cpu time spent up to now is 10.4 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.4 secs Computing kpt #: 22 total cpu time spent up to now is 11.9 secs Computing kpt #: 23 total cpu time spent up to now is 12.4 secs Computing kpt #: 24 total cpu time spent up to now is 12.9 secs Computing kpt #: 25 total cpu time spent up to now is 13.3 secs Computing kpt #: 26 total cpu time spent up to now is 13.8 secs Computing kpt #: 27 total cpu time spent up to now is 14.3 secs Computing kpt #: 28 total cpu time spent up to now is 14.8 secs Computing kpt #: 29 total cpu time spent up to now is 15.3 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.4 secs Computing kpt #: 32 total cpu time spent up to now is 17.0 secs Computing kpt #: 33 total cpu time spent up to now is 17.6 secs Computing kpt #: 34 total cpu time spent up to now is 18.0 secs Computing kpt #: 35 total cpu time spent up to now is 18.4 secs Computing kpt #: 36 total cpu time spent up to now is 19.0 secs Computing kpt #: 37 total cpu time spent up to now is 19.5 secs Computing kpt #: 38 total cpu time spent up to now is 20.0 secs Computing kpt #: 39 total cpu time spent up to now is 20.5 secs Computing kpt #: 40 total cpu time spent up to now is 21.0 secs Computing kpt #: 41 total cpu time spent up to now is 21.5 secs Computing kpt #: 42 total cpu time spent up to now is 22.0 secs Computing kpt #: 43 total cpu time spent up to now is 22.5 secs Computing kpt #: 44 total cpu time spent up to now is 23.0 secs Computing kpt #: 45 total cpu time spent up to now is 23.4 secs Computing kpt #: 46 total cpu time spent up to now is 23.9 secs Computing kpt #: 47 total cpu time spent up to now is 24.4 secs Computing kpt #: 48 total cpu time spent up to now is 24.9 secs Computing kpt #: 49 total cpu time spent up to now is 25.4 secs Computing kpt #: 50 total cpu time spent up to now is 25.8 secs Computing kpt #: 51 total cpu time spent up to now is 26.3 secs Computing kpt #: 52 total cpu time spent up to now is 26.8 secs Computing kpt #: 53 total cpu time spent up to now is 27.2 secs Computing kpt #: 54 total cpu time spent up to now is 27.7 secs Computing kpt #: 55 total cpu time spent up to now is 28.1 secs Computing kpt #: 56 total cpu time spent up to now is 28.6 secs Computing kpt #: 57 total cpu time spent up to now is 29.1 secs Computing kpt #: 58 total cpu time spent up to now is 29.5 secs Computing kpt #: 59 total cpu time spent up to now is 30.0 secs Computing kpt #: 60 total cpu time spent up to now is 30.5 secs Computing kpt #: 61 total cpu time spent up to now is 31.0 secs Computing kpt #: 62 total cpu time spent up to now is 31.4 secs Computing kpt #: 63 total cpu time spent up to now is 31.9 secs Computing kpt #: 64 total cpu time spent up to now is 32.3 secs Computing kpt #: 65 total cpu time spent up to now is 32.8 secs Computing kpt #: 66 total cpu time spent up to now is 33.3 secs Computing kpt #: 67 total cpu time spent up to now is 33.7 secs Computing kpt #: 68 total cpu time spent up to now is 34.2 secs Computing kpt #: 69 total cpu time spent up to now is 34.6 secs Computing kpt #: 70 total cpu time spent up to now is 35.1 secs Computing kpt #: 71 total cpu time spent up to now is 35.6 secs Computing kpt #: 72 total cpu time spent up to now is 36.0 secs Computing kpt #: 73 total cpu time spent up to now is 36.5 secs Computing kpt #: 74 total cpu time spent up to now is 37.0 secs Computing kpt #: 75 total cpu time spent up to now is 37.4 secs Computing kpt #: 76 total cpu time spent up to now is 37.9 secs Computing kpt #: 77 total cpu time spent up to now is 38.4 secs Computing kpt #: 78 total cpu time spent up to now is 39.0 secs Computing kpt #: 79 total cpu time spent up to now is 39.4 secs Computing kpt #: 80 total cpu time spent up to now is 39.9 secs Computing kpt #: 81 total cpu time spent up to now is 40.3 secs Computing kpt #: 82 total cpu time spent up to now is 40.8 secs Computing kpt #: 83 total cpu time spent up to now is 41.3 secs Computing kpt #: 84 total cpu time spent up to now is 41.8 secs Computing kpt #: 85 total cpu time spent up to now is 42.2 secs Computing kpt #: 86 total cpu time spent up to now is 42.7 secs Computing kpt #: 87 total cpu time spent up to now is 43.2 secs Computing kpt #: 88 total cpu time spent up to now is 43.6 secs Computing kpt #: 89 total cpu time spent up to now is 44.1 secs Computing kpt #: 90 total cpu time spent up to now is 44.6 secs Computing kpt #: 91 total cpu time spent up to now is 45.1 secs Computing kpt #: 92 total cpu time spent up to now is 45.5 secs Computing kpt #: 93 total cpu time spent up to now is 46.0 secs Computing kpt #: 94 total cpu time spent up to now is 46.5 secs Computing kpt #: 95 total cpu time spent up to now is 47.0 secs Computing kpt #: 96 total cpu time spent up to now is 47.5 secs Computing kpt #: 97 total cpu time spent up to now is 48.1 secs Computing kpt #: 98 total cpu time spent up to now is 48.7 secs Computing kpt #: 99 total cpu time spent up to now is 49.3 secs Computing kpt #: 100 total cpu time spent up to now is 49.9 secs Computing kpt #: 101 total cpu time spent up to now is 50.4 secs Computing kpt #: 102 total cpu time spent up to now is 51.0 secs Computing kpt #: 103 total cpu time spent up to now is 51.5 secs Computing kpt #: 104 total cpu time spent up to now is 52.1 secs Computing kpt #: 105 total cpu time spent up to now is 52.5 secs Computing kpt #: 106 total cpu time spent up to now is 52.9 secs Computing kpt #: 107 total cpu time spent up to now is 53.4 secs Computing kpt #: 108 total cpu time spent up to now is 53.8 secs Computing kpt #: 109 total cpu time spent up to now is 54.2 secs Computing kpt #: 110 total cpu time spent up to now is 54.6 secs Computing kpt #: 111 total cpu time spent up to now is 55.0 secs Computing kpt #: 112 total cpu time spent up to now is 55.4 secs Computing kpt #: 113 total cpu time spent up to now is 55.8 secs Computing kpt #: 114 total cpu time spent up to now is 56.2 secs Computing kpt #: 115 total cpu time spent up to now is 56.6 secs Computing kpt #: 116 total cpu time spent up to now is 57.0 secs Computing kpt #: 117 total cpu time spent up to now is 57.4 secs Computing kpt #: 118 total cpu time spent up to now is 57.8 secs Computing kpt #: 119 total cpu time spent up to now is 58.2 secs Computing kpt #: 120 total cpu time spent up to now is 58.6 secs Computing kpt #: 121 total cpu time spent up to now is 59.0 secs Computing kpt #: 122 total cpu time spent up to now is 59.4 secs Computing kpt #: 123 total cpu time spent up to now is 59.8 secs Computing kpt #: 124 total cpu time spent up to now is 60.2 secs Computing kpt #: 125 total cpu time spent up to now is 60.6 secs Computing kpt #: 126 total cpu time spent up to now is 61.0 secs Computing kpt #: 127 total cpu time spent up to now is 61.4 secs Computing kpt #: 128 total cpu time spent up to now is 61.8 secs Computing kpt #: 129 total cpu time spent up to now is 62.2 secs Computing kpt #: 130 total cpu time spent up to now is 62.7 secs Computing kpt #: 131 total cpu time spent up to now is 63.1 secs Computing kpt #: 132 total cpu time spent up to now is 63.5 secs Computing kpt #: 133 total cpu time spent up to now is 63.9 secs Computing kpt #: 134 total cpu time spent up to now is 64.3 secs Computing kpt #: 135 total cpu time spent up to now is 64.8 secs Computing kpt #: 136 total cpu time spent up to now is 65.2 secs Computing kpt #: 137 total cpu time spent up to now is 65.6 secs Computing kpt #: 138 total cpu time spent up to now is 66.2 secs Computing kpt #: 139 total cpu time spent up to now is 66.8 secs Computing kpt #: 140 total cpu time spent up to now is 67.5 secs Computing kpt #: 141 total cpu time spent up to now is 68.2 secs Computing kpt #: 142 total cpu time spent up to now is 68.8 secs Computing kpt #: 143 total cpu time spent up to now is 69.5 secs Computing kpt #: 144 total cpu time spent up to now is 70.3 secs Computing kpt #: 145 total cpu time spent up to now is 71.0 secs Computing kpt #: 146 total cpu time spent up to now is 71.5 secs Computing kpt #: 147 total cpu time spent up to now is 72.0 secs Computing kpt #: 148 total cpu time spent up to now is 72.4 secs Computing kpt #: 149 total cpu time spent up to now is 72.8 secs Computing kpt #: 150 total cpu time spent up to now is 73.3 secs Computing kpt #: 151 total cpu time spent up to now is 73.8 secs Computing kpt #: 152 total cpu time spent up to now is 75.1 secs Computing kpt #: 153 total cpu time spent up to now is 76.1 secs Computing kpt #: 154 total cpu time spent up to now is 77.0 secs Computing kpt #: 155 total cpu time spent up to now is 77.7 secs Computing kpt #: 156 total cpu time spent up to now is 78.2 secs Computing kpt #: 157 total cpu time spent up to now is 78.7 secs Computing kpt #: 158 total cpu time spent up to now is 79.2 secs Computing kpt #: 159 total cpu time spent up to now is 79.7 secs Computing kpt #: 160 total cpu time spent up to now is 80.4 secs Computing kpt #: 161 total cpu time spent up to now is 81.0 secs Computing kpt #: 162 total cpu time spent up to now is 81.7 secs Computing kpt #: 163 total cpu time spent up to now is 82.4 secs Computing kpt #: 164 total cpu time spent up to now is 83.2 secs Computing kpt #: 165 total cpu time spent up to now is 84.3 secs Computing kpt #: 166 total cpu time spent up to now is 85.4 secs Computing kpt #: 167 total cpu time spent up to now is 86.3 secs Computing kpt #: 168 total cpu time spent up to now is 87.0 secs Computing kpt #: 169 total cpu time spent up to now is 87.8 secs Computing kpt #: 170 total cpu time spent up to now is 88.5 secs Computing kpt #: 171 total cpu time spent up to now is 89.2 secs Computing kpt #: 172 total cpu time spent up to now is 89.8 secs Computing kpt #: 173 total cpu time spent up to now is 90.5 secs Computing kpt #: 174 total cpu time spent up to now is 91.1 secs Computing kpt #: 175 total cpu time spent up to now is 91.7 secs Computing kpt #: 176 total cpu time spent up to now is 92.3 secs Computing kpt #: 177 total cpu time spent up to now is 92.9 secs Computing kpt #: 178 total cpu time spent up to now is 93.5 secs Computing kpt #: 179 total cpu time spent up to now is 94.2 secs Computing kpt #: 180 total cpu time spent up to now is 94.9 secs Computing kpt #: 181 total cpu time spent up to now is 95.6 secs Computing kpt #: 182 total cpu time spent up to now is 96.2 secs Computing kpt #: 183 total cpu time spent up to now is 96.8 secs Computing kpt #: 184 total cpu time spent up to now is 97.4 secs Computing kpt #: 185 total cpu time spent up to now is 97.9 secs Computing kpt #: 186 total cpu time spent up to now is 98.5 secs Computing kpt #: 187 total cpu time spent up to now is 99.0 secs Computing kpt #: 188 total cpu time spent up to now is 99.5 secs Computing kpt #: 189 total cpu time spent up to now is 100.1 secs Computing kpt #: 190 total cpu time spent up to now is 100.7 secs Computing kpt #: 191 total cpu time spent up to now is 101.2 secs Computing kpt #: 192 total cpu time spent up to now is 101.8 secs Computing kpt #: 193 total cpu time spent up to now is 102.3 secs Computing kpt #: 194 total cpu time spent up to now is 102.9 secs Computing kpt #: 195 total cpu time spent up to now is 103.4 secs Computing kpt #: 196 total cpu time spent up to now is 104.0 secs Computing kpt #: 197 total cpu time spent up to now is 104.5 secs Computing kpt #: 198 total cpu time spent up to now is 105.1 secs Computing kpt #: 199 total cpu time spent up to now is 105.6 secs Computing kpt #: 200 total cpu time spent up to now is 106.1 secs Computing kpt #: 201 total cpu time spent up to now is 106.7 secs Computing kpt #: 202 total cpu time spent up to now is 107.2 secs Computing kpt #: 203 total cpu time spent up to now is 107.7 secs Computing kpt #: 204 total cpu time spent up to now is 108.2 secs Computing kpt #: 205 total cpu time spent up to now is 108.7 secs Computing kpt #: 206 total cpu time spent up to now is 109.2 secs Computing kpt #: 207 total cpu time spent up to now is 109.7 secs Computing kpt #: 208 total cpu time spent up to now is 110.2 secs Computing kpt #: 209 total cpu time spent up to now is 110.7 secs Computing kpt #: 210 total cpu time spent up to now is 111.2 secs Computing kpt #: 211 total cpu time spent up to now is 111.7 secs Computing kpt #: 212 total cpu time spent up to now is 112.2 secs Computing kpt #: 213 total cpu time spent up to now is 112.6 secs Computing kpt #: 214 total cpu time spent up to now is 113.1 secs Computing kpt #: 215 total cpu time spent up to now is 113.6 secs Computing kpt #: 216 total cpu time spent up to now is 114.1 secs Computing kpt #: 217 total cpu time spent up to now is 114.5 secs Computing kpt #: 218 total cpu time spent up to now is 115.0 secs Computing kpt #: 219 total cpu time spent up to now is 115.4 secs Computing kpt #: 220 total cpu time spent up to now is 115.9 secs Computing kpt #: 221 total cpu time spent up to now is 116.4 secs Computing kpt #: 222 total cpu time spent up to now is 116.8 secs Computing kpt #: 223 total cpu time spent up to now is 117.3 secs Computing kpt #: 224 total cpu time spent up to now is 117.8 secs Computing kpt #: 225 total cpu time spent up to now is 118.2 secs Computing kpt #: 226 total cpu time spent up to now is 118.7 secs Computing kpt #: 227 total cpu time spent up to now is 119.1 secs Computing kpt #: 228 total cpu time spent up to now is 119.6 secs Computing kpt #: 229 total cpu time spent up to now is 120.0 secs Computing kpt #: 230 total cpu time spent up to now is 120.5 secs Computing kpt #: 231 total cpu time spent up to now is 120.9 secs Computing kpt #: 232 total cpu time spent up to now is 121.4 secs Computing kpt #: 233 total cpu time spent up to now is 121.9 secs Computing kpt #: 234 total cpu time spent up to now is 122.4 secs Computing kpt #: 235 total cpu time spent up to now is 122.8 secs Computing kpt #: 236 total cpu time spent up to now is 123.3 secs Computing kpt #: 237 total cpu time spent up to now is 123.8 secs Computing kpt #: 238 total cpu time spent up to now is 124.3 secs Computing kpt #: 239 total cpu time spent up to now is 124.8 secs Computing kpt #: 240 total cpu time spent up to now is 125.2 secs Computing kpt #: 241 total cpu time spent up to now is 125.7 secs Computing kpt #: 242 total cpu time spent up to now is 126.3 secs Computing kpt #: 243 total cpu time spent up to now is 126.9 secs Computing kpt #: 244 total cpu time spent up to now is 127.5 secs Computing kpt #: 245 total cpu time spent up to now is 128.1 secs Computing kpt #: 246 total cpu time spent up to now is 128.7 secs Computing kpt #: 247 total cpu time spent up to now is 129.3 secs Computing kpt #: 248 total cpu time spent up to now is 130.0 secs Computing kpt #: 249 total cpu time spent up to now is 130.7 secs Computing kpt #: 250 total cpu time spent up to now is 131.4 secs Computing kpt #: 251 total cpu time spent up to now is 132.0 secs Computing kpt #: 252 total cpu time spent up to now is 132.8 secs Computing kpt #: 253 total cpu time spent up to now is 133.5 secs Computing kpt #: 254 total cpu time spent up to now is 134.2 secs Computing kpt #: 255 total cpu time spent up to now is 134.9 secs Computing kpt #: 256 total cpu time spent up to now is 135.6 secs Computing kpt #: 257 total cpu time spent up to now is 136.4 secs Computing kpt #: 258 total cpu time spent up to now is 137.2 secs Computing kpt #: 259 total cpu time spent up to now is 138.0 secs Computing kpt #: 260 total cpu time spent up to now is 139.0 secs Computing kpt #: 261 total cpu time spent up to now is 139.7 secs Computing kpt #: 262 total cpu time spent up to now is 140.3 secs Computing kpt #: 263 total cpu time spent up to now is 140.9 secs Computing kpt #: 264 total cpu time spent up to now is 141.5 secs Computing kpt #: 265 total cpu time spent up to now is 142.0 secs Computing kpt #: 266 total cpu time spent up to now is 142.6 secs Computing kpt #: 267 total cpu time spent up to now is 143.0 secs Computing kpt #: 268 total cpu time spent up to now is 143.5 secs Computing kpt #: 269 total cpu time spent up to now is 144.0 secs Computing kpt #: 270 total cpu time spent up to now is 144.4 secs Computing kpt #: 271 total cpu time spent up to now is 144.9 secs Computing kpt #: 272 total cpu time spent up to now is 145.3 secs Computing kpt #: 273 total cpu time spent up to now is 145.8 secs Computing kpt #: 274 total cpu time spent up to now is 146.2 secs Computing kpt #: 275 total cpu time spent up to now is 146.8 secs Computing kpt #: 276 total cpu time spent up to now is 147.4 secs Computing kpt #: 277 total cpu time spent up to now is 148.0 secs Computing kpt #: 278 total cpu time spent up to now is 148.6 secs Computing kpt #: 279 total cpu time spent up to now is 149.2 secs Computing kpt #: 280 total cpu time spent up to now is 149.8 secs Computing kpt #: 281 total cpu time spent up to now is 150.3 secs Computing kpt #: 282 total cpu time spent up to now is 150.8 secs Computing kpt #: 283 total cpu time spent up to now is 151.4 secs Computing kpt #: 284 total cpu time spent up to now is 151.9 secs Computing kpt #: 285 total cpu time spent up to now is 152.4 secs Computing kpt #: 286 total cpu time spent up to now is 153.0 secs Computing kpt #: 287 total cpu time spent up to now is 153.5 secs Computing kpt #: 288 total cpu time spent up to now is 154.1 secs Computing kpt #: 289 total cpu time spent up to now is 154.6 secs Computing kpt #: 290 total cpu time spent up to now is 155.1 secs Computing kpt #: 291 total cpu time spent up to now is 155.7 secs Computing kpt #: 292 total cpu time spent up to now is 156.4 secs Computing kpt #: 293 total cpu time spent up to now is 157.0 secs Computing kpt #: 294 total cpu time spent up to now is 157.6 secs Computing kpt #: 295 total cpu time spent up to now is 158.2 secs Computing kpt #: 296 total cpu time spent up to now is 158.8 secs Computing kpt #: 297 total cpu time spent up to now is 159.4 secs Computing kpt #: 298 total cpu time spent up to now is 160.0 secs Computing kpt #: 299 total cpu time spent up to now is 160.6 secs Computing kpt #: 300 total cpu time spent up to now is 161.3 secs Computing kpt #: 301 total cpu time spent up to now is 162.2 secs Computing kpt #: 302 total cpu time spent up to now is 162.8 secs Computing kpt #: 303 total cpu time spent up to now is 163.3 secs Computing kpt #: 304 total cpu time spent up to now is 163.9 secs Computing kpt #: 305 total cpu time spent up to now is 164.4 secs ethr = 2.78E-08, avg # of iterations = 24.0 total cpu time spent up to now is 164.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4231 PWs) bands (ev): -3.8294 -3.8294 1.3307 1.3307 2.5512 2.5512 2.5753 2.5753 4.5718 4.5718 4.9707 4.9707 5.1191 5.1191 5.9940 5.9940 6.1068 6.1068 7.3550 7.3550 7.3729 7.3729 7.7838 7.7838 8.1280 8.1280 8.6634 8.6634 9.4529 9.4529 9.5719 9.5719 9.8930 9.8930 9.9144 9.9144 9.9348 9.9348 10.3108 10.3108 10.3251 10.3251 10.4089 10.4089 k = 0.0000 0.0000 0.0172 ( 4235 PWs) bands (ev): -3.8283 -3.8283 1.3293 1.3293 2.5458 2.5458 2.5696 2.5696 4.5768 4.5768 4.9775 4.9775 5.1167 5.1167 5.9970 5.9970 6.1103 6.1103 7.3532 7.3532 7.3758 7.3758 7.7829 7.7829 8.1273 8.1273 8.6587 8.6587 9.4577 9.4577 9.5727 9.5727 9.8953 9.8953 9.9168 9.9168 9.9361 9.9361 10.3106 10.3106 10.3253 10.3253 10.4089 10.4089 k = 0.0000 0.0000 0.0344 ( 4235 PWs) bands (ev): -3.8250 -3.8250 1.3250 1.3250 2.5187 2.5187 2.5646 2.5646 4.5902 4.5902 4.9982 4.9982 5.1096 5.1096 6.0051 6.0051 6.1216 6.1216 7.3455 7.3455 7.3870 7.3870 7.7803 7.7803 8.1254 8.1254 8.6449 8.6449 9.4714 9.4714 9.5750 9.5750 9.8960 9.8960 9.9276 9.9276 9.9421 9.9421 10.3105 10.3105 10.3263 10.3263 10.4093 10.4093 k = 0.0000 0.0000 0.0516 ( 4239 PWs) bands (ev): -3.8195 -3.8195 1.3178 1.3178 2.4677 2.4677 2.5646 2.5646 4.6088 4.6088 5.0335 5.0335 5.0983 5.0983 6.0161 6.0161 6.1430 6.1430 7.3310 7.3310 7.4072 7.4072 7.7761 7.7761 8.1221 8.1221 8.6230 8.6230 9.4924 9.4924 9.5803 9.5803 9.8906 9.8906 9.9384 9.9384 9.9649 9.9649 10.3104 10.3104 10.3278 10.3278 10.4100 10.4100 k = 0.0000 0.0000 0.0688 ( 4241 PWs) bands (ev): -3.8118 -3.8118 1.3075 1.3075 2.3994 2.3994 2.5665 2.5665 4.6289 4.6289 5.0722 5.0722 5.0950 5.0950 6.0274 6.0274 6.1768 6.1768 7.3107 7.3107 7.4350 7.4350 7.7708 7.7708 8.1175 8.1175 8.5944 8.5944 9.5159 9.5159 9.5922 9.5922 9.8810 9.8810 9.9465 9.9465 10.0038 10.0038 10.3104 10.3104 10.3300 10.3300 10.4112 10.4112 k = 0.0000 0.0000 0.0860 ( 4243 PWs) bands (ev): -3.8019 -3.8019 1.2937 1.2937 2.3185 2.3185 2.5694 2.5694 4.6478 4.6478 5.0582 5.0582 5.1552 5.1552 6.0378 6.0378 6.2244 6.2244 7.2855 7.2855 7.4692 7.4692 7.7648 7.7648 8.1116 8.1116 8.5605 8.5605 9.5343 9.5343 9.6179 9.6179 9.8680 9.8680 9.9562 9.9562 10.0524 10.0524 10.3103 10.3103 10.3328 10.3328 10.4128 10.4128 k = 0.0000 0.0000 0.1031 ( 4249 PWs) bands (ev): -3.7899 -3.7899 1.2762 1.2762 2.2286 2.2286 2.5730 2.5730 4.6646 4.6646 5.0345 5.0345 5.2341 5.2341 6.0470 6.0470 6.2854 6.2854 7.2560 7.2560 7.5076 7.5076 7.7595 7.7595 8.1043 8.1043 8.5227 8.5227 9.5442 9.5442 9.6595 9.6595 9.8520 9.8520 9.9681 9.9681 10.1079 10.1079 10.3102 10.3102 10.3361 10.3361 10.4151 10.4151 k = 0.0000 0.0000 0.1203 ( 4249 PWs) bands (ev): -3.7759 -3.7759 1.2544 1.2544 2.1335 2.1335 2.5774 2.5774 4.6795 4.6795 5.0074 5.0074 5.3229 5.3229 6.0558 6.0558 6.3588 6.3588 7.2231 7.2231 7.5473 7.5473 7.7571 7.7571 8.0957 8.0957 8.4824 8.4824 9.5490 9.5490 9.7126 9.7126 9.8338 9.8338 9.9825 9.9825 10.1680 10.1680 10.3101 10.3101 10.3399 10.3399 10.4182 10.4182 k = 0.0000 0.0000 0.1375 ( 4249 PWs) bands (ev): -3.7598 -3.7598 1.2275 1.2275 2.0363 2.0363 2.5823 2.5823 4.6933 4.6933 4.9774 4.9774 5.4185 5.4185 6.0646 6.0646 6.4434 6.4434 7.1874 7.1874 7.5825 7.5825 7.7625 7.7625 8.0858 8.0858 8.4405 8.4405 9.5514 9.5514 9.7718 9.7718 9.8153 9.8153 9.9995 9.9995 10.2300 10.2300 10.3101 10.3101 10.3444 10.3444 10.4225 10.4225 k = 0.0000 0.0000 0.1547 ( 4259 PWs) bands (ev): -3.7417 -3.7417 1.1944 1.1944 1.9400 1.9400 2.5878 2.5878 4.7068 4.7068 4.9455 4.9455 5.5181 5.5181 6.0739 6.0739 6.5377 6.5377 7.1498 7.1498 7.6052 7.6052 7.7828 7.7828 8.0747 8.0747 8.3978 8.3978 9.5526 9.5526 9.7867 9.7867 9.8452 9.8452 10.0195 10.0195 10.2899 10.2899 10.3105 10.3105 10.3509 10.3509 10.4281 10.4281 k = 0.0000 0.0000 0.1719 ( 4259 PWs) bands (ev): -3.7217 -3.7217 1.1540 1.1540 1.8476 1.8476 2.5939 2.5939 4.7206 4.7206 4.9121 4.9121 5.6198 5.6198 6.0838 6.0838 6.6403 6.6403 7.1109 7.1109 7.6115 7.6115 7.8207 7.8207 8.0629 8.0629 8.3552 8.3552 9.5532 9.5532 9.7645 9.7645 9.9151 9.9151 10.0428 10.0428 10.3098 10.3098 10.3352 10.3352 10.3707 10.3707 10.4356 10.4356 k = 0.0000 0.0000 0.1891 ( 4247 PWs) bands (ev): -3.6999 -3.6999 1.1050 1.1050 1.7616 1.7616 2.6004 2.6004 4.7350 4.7350 4.8780 4.8780 5.7219 5.7219 6.0949 6.0949 6.7489 6.7489 7.0715 7.0715 7.6052 7.6052 7.8708 7.8708 8.0513 8.0513 8.3134 8.3134 9.5533 9.5533 9.7408 9.7408 9.9888 9.9888 10.0703 10.0703 10.3105 10.3105 10.3477 10.3477 10.4159 10.4159 10.4454 10.4454 k = 0.0000 0.0000 0.2063 ( 4235 PWs) bands (ev): -3.6763 -3.6763 1.0464 1.0464 1.6843 1.6843 2.6073 2.6073 4.7496 4.7496 4.8443 4.8443 5.8231 5.8231 6.1074 6.1074 6.8604 6.8604 7.0333 7.0333 7.5914 7.5914 7.9242 7.9242 8.0426 8.0426 8.2730 8.2730 9.5531 9.5531 9.7172 9.7172 10.0605 10.0605 10.1057 10.1057 10.3114 10.3114 10.3529 10.3529 10.4523 10.4523 10.4648 10.4648 k = 0.0000 0.0000 0.2235 ( 4240 PWs) bands (ev): -3.6511 -3.6511 0.9780 0.9780 1.6168 1.6168 2.6145 2.6145 4.7614 4.7614 4.8149 4.8149 5.9219 5.9219 6.1224 6.1224 6.9562 6.9562 7.0129 7.0129 7.5734 7.5734 7.9654 7.9654 8.0479 8.0479 8.2355 8.2355 9.5525 9.5525 9.6948 9.6948 10.1149 10.1149 10.1628 10.1628 10.3129 10.3129 10.3568 10.3568 10.4681 10.4681 10.4961 10.4961 k = 0.0000 0.0000 0.2407 ( 4244 PWs) bands (ev): -3.6244 -3.6244 0.9006 0.9006 1.5591 1.5591 2.6220 2.6220 4.7540 4.7540 4.8066 4.8066 6.0146 6.0146 6.1432 6.1432 6.9435 6.9435 7.1002 7.1002 7.5531 7.5531 7.9754 7.9754 8.0800 8.0800 8.2062 8.2062 9.5516 9.5516 9.6745 9.6745 10.1547 10.1547 10.2367 10.2367 10.3163 10.3163 10.3612 10.3612 10.4842 10.4842 10.5162 10.5162 k = 0.0000 0.0000 0.2579 ( 4260 PWs) bands (ev): -3.5963 -3.5963 0.8158 0.8158 1.5105 1.5105 2.6297 2.6297 4.7257 4.7257 4.8215 4.8215 6.0884 6.0884 6.1818 6.1818 6.9075 6.9075 7.2067 7.2067 7.5319 7.5319 7.9695 7.9695 8.1026 8.1026 8.2058 8.2058 9.5503 9.5503 9.6573 9.6573 10.1919 10.1919 10.3031 10.3031 10.3287 10.3287 10.3701 10.3701 10.5013 10.5013 10.5239 10.5239 k = 0.0000 0.0000 0.2751 ( 4272 PWs) bands (ev): -3.5670 -3.5670 0.7258 0.7258 1.4695 1.4695 2.6376 2.6376 4.6931 4.6931 4.8431 4.8431 6.1288 6.1288 6.2524 6.2524 6.8714 6.8714 7.3033 7.3033 7.5128 7.5128 7.9626 7.9626 8.0869 8.0869 8.2492 8.2492 9.5491 9.5491 9.6440 9.6440 10.2261 10.2261 10.3230 10.3230 10.3593 10.3593 10.4121 10.4121 10.5116 10.5116 10.5304 10.5304 k = 0.0000 0.0000 0.2922 ( 4268 PWs) bands (ev): -3.5367 -3.5367 0.6325 0.6325 1.4346 1.4346 2.6455 2.6455 4.6604 4.6604 4.8677 4.8677 6.1523 6.1523 6.3376 6.3376 6.8369 6.8369 7.3754 7.3754 7.5046 7.5046 7.9612 7.9612 8.0573 8.0573 8.3082 8.3082 9.5482 9.5482 9.6353 9.6353 10.2521 10.2521 10.3338 10.3338 10.3772 10.3772 10.4699 10.4699 10.5183 10.5183 10.5506 10.5506 k = 0.0000 0.0000 0.3094 ( 4268 PWs) bands (ev): -3.5056 -3.5056 0.5380 0.5380 1.4045 1.4045 2.6534 2.6534 4.6285 4.6285 4.8943 4.8943 6.1714 6.1714 6.4232 6.4232 6.8054 6.8054 7.3996 7.3996 7.5255 7.5255 7.9703 7.9703 8.0254 8.0254 8.3696 8.3696 9.5479 9.5479 9.6315 9.6315 10.2673 10.2673 10.3401 10.3401 10.3993 10.3993 10.4805 10.4805 10.5681 10.5681 10.5845 10.5845 k = 0.0000 0.0000 0.3266 ( 4260 PWs) bands (ev): -3.4739 -3.4739 0.4438 0.4438 1.3784 1.3784 2.6613 2.6613 4.5978 4.5978 4.9226 4.9226 6.1896 6.1896 6.5034 6.5034 6.7786 6.7786 7.3871 7.3871 7.5605 7.5605 7.9883 7.9883 7.9987 7.9987 8.4297 8.4297 9.5485 9.5485 9.6329 9.6329 10.2748 10.2748 10.3404 10.3404 10.4021 10.4021 10.5077 10.5077 10.5972 10.5972 10.6555 10.6555 k = 0.0000 0.0000 0.3438 ( 4248 PWs) bands (ev): -3.4419 -3.4419 0.3511 0.3511 1.3553 1.3553 2.6690 2.6690 4.5685 4.5685 4.9521 4.9521 6.2077 6.2077 6.5716 6.5716 6.7615 6.7615 7.3628 7.3628 7.5851 7.5851 7.9618 7.9618 8.0310 8.0310 8.4871 8.4871 9.5498 9.5498 9.6398 9.6398 10.2784 10.2784 10.3337 10.3337 10.3864 10.3864 10.5641 10.5641 10.6245 10.6245 10.7295 10.7295 k = 0.0000 0.0000 0.3610 ( 4246 PWs) bands (ev): -3.4098 -3.4098 0.2611 0.2611 1.3348 1.3348 2.6765 2.6765 4.5408 4.5408 4.9826 4.9826 6.2259 6.2259 6.6145 6.6145 6.7655 6.7655 7.3347 7.3347 7.5974 7.5974 7.9327 7.9327 8.0758 8.0758 8.5410 8.5410 9.5514 9.5514 9.6523 9.6523 10.2796 10.2796 10.3166 10.3166 10.3735 10.3735 10.6231 10.6231 10.6624 10.6624 10.8015 10.8015 k = 0.0000 0.0000 0.3782 ( 4246 PWs) bands (ev): -3.3780 -3.3780 0.1746 0.1746 1.3166 1.3166 2.6837 2.6837 4.5150 4.5150 5.0136 5.0136 6.2443 6.2443 6.6235 6.6235 6.7974 6.7974 7.3047 7.3047 7.6031 7.6031 7.9051 7.9051 8.1228 8.1228 8.5907 8.5907 9.5530 9.5530 9.6704 9.6704 10.2767 10.2767 10.2938 10.2938 10.3677 10.3677 10.6540 10.6540 10.7352 10.7352 10.8701 10.8701 k = 0.0000 0.0000 0.3954 ( 4240 PWs) bands (ev): -3.3468 -3.3468 0.0926 0.0926 1.3004 1.3004 2.6906 2.6906 4.4910 4.4910 5.0448 5.0448 6.2628 6.2628 6.6133 6.6133 6.8408 6.8408 7.2738 7.2738 7.6079 7.6079 7.8797 7.8797 8.1674 8.1674 8.6362 8.6362 9.5543 9.5543 9.6933 9.6933 10.2561 10.2561 10.2852 10.2852 10.3652 10.3652 10.6712 10.6712 10.8254 10.8254 10.9348 10.9348 k = 0.0000 0.0000 0.4126 ( 4236 PWs) bands (ev): -3.3167 -3.3167 0.0157 0.0157 1.2859 1.2859 2.6970 2.6970 4.4691 4.4691 5.0757 5.0757 6.2813 6.2813 6.5974 6.5974 6.8808 6.8808 7.2426 7.2426 7.6161 7.6161 7.8564 7.8564 8.2069 8.2069 8.6771 8.6771 9.5554 9.5554 9.7201 9.7201 10.2280 10.2280 10.2841 10.2841 10.3641 10.3641 10.6814 10.6814 10.9239 10.9239 10.9956 10.9956 k = 0.0000 0.0000 0.4298 ( 4236 PWs) bands (ev): -3.2881 -3.2881 -0.0554 -0.0554 1.2731 1.2731 2.7030 2.7030 4.4493 4.4493 5.1057 5.1057 6.2996 6.2996 6.5807 6.5807 6.9117 6.9117 7.2116 7.2116 7.6301 7.6301 7.8354 7.8354 8.2403 8.2403 8.7134 8.7134 9.5562 9.5562 9.7494 9.7494 10.2008 10.2008 10.2836 10.2836 10.3635 10.3635 10.6853 10.6853 11.0249 11.0249 11.0558 11.0558 k = 0.0000 0.0000 0.4470 ( 4234 PWs) bands (ev): -3.2613 -3.2613 -0.1200 -0.1200 1.2620 1.2620 2.7084 2.7084 4.4317 4.4317 5.1344 5.1344 6.3173 6.3173 6.5648 6.5648 6.9321 6.9321 7.1817 7.1817 7.6503 7.6503 7.8170 7.8170 8.2675 8.2675 8.7452 8.7452 9.5568 9.5568 9.7801 9.7801 10.1760 10.1760 10.2833 10.2833 10.3634 10.3634 10.6834 10.6834 11.0927 11.0927 11.1499 11.1499 k = 0.0000 0.0000 0.4641 ( 4234 PWs) bands (ev): -3.2368 -3.2368 -0.1776 -0.1776 1.2524 1.2524 2.7131 2.7131 4.4163 4.4163 5.1610 5.1610 6.3342 6.3342 6.5507 6.5507 6.9429 6.9429 7.1534 7.1534 7.6749 7.6749 7.8014 7.8014 8.2889 8.2889 8.7725 8.7725 9.5572 9.5572 9.8107 9.8107 10.1542 10.1542 10.2830 10.2830 10.3634 10.3634 10.6765 10.6765 11.1378 11.1378 11.2662 11.2662 k = 0.0000 0.0000 0.4813 ( 4234 PWs) bands (ev): -3.2152 -3.2152 -0.2274 -0.2274 1.2443 1.2443 2.7173 2.7173 4.4031 4.4031 5.1851 5.1851 6.3498 6.3498 6.5384 6.5384 6.9462 6.9462 7.1278 7.1278 7.7011 7.7011 7.7892 7.7892 8.3052 8.3052 8.7954 8.7954 9.5575 9.5575 9.8400 9.8400 10.1357 10.1357 10.2827 10.2827 10.3636 10.3636 10.6656 10.6656 11.1753 11.1753 11.3883 11.3883 k = 0.0000 0.0000 0.4985 ( 4246 PWs) bands (ev): -3.1968 -3.1968 -0.2690 -0.2690 1.2376 1.2376 2.7207 2.7207 4.3924 4.3924 5.2058 5.2058 6.3637 6.3637 6.5283 6.5283 6.9445 6.9445 7.1057 7.1057 7.7245 7.7245 7.7821 7.7821 8.3170 8.3170 8.8139 8.8139 9.5577 9.5577 9.8667 9.8667 10.1207 10.1207 10.2824 10.2824 10.3639 10.3639 10.6526 10.6526 11.2059 11.2059 11.5137 11.5137 k = 0.0000 0.0000 0.5157 ( 4248 PWs) bands (ev): -3.1819 -3.1819 -0.3019 -0.3019 1.2325 1.2325 2.7235 2.7235 4.3839 4.3839 5.2227 5.2227 6.3753 6.3753 6.5203 6.5203 6.9403 6.9403 7.0877 7.0877 7.7386 7.7386 7.7836 7.7836 8.3254 8.3254 8.8283 8.8283 9.5579 9.5579 9.8894 9.8894 10.1094 10.1094 10.2823 10.2823 10.3643 10.3643 10.6392 10.6392 11.2298 11.2298 11.6399 11.6399 k = 0.0000 0.0000 0.5329 ( 4252 PWs) bands (ev): -3.1711 -3.1711 -0.3257 -0.3257 1.2288 1.2288 2.7254 2.7254 4.3779 4.3779 5.2352 5.2352 6.3842 6.3842 6.5145 6.5145 6.9356 6.9356 7.0745 7.0745 7.7421 7.7421 7.7931 7.7931 8.3307 8.3307 8.8385 8.8385 9.5580 9.5580 9.9068 9.9068 10.1015 10.1015 10.2822 10.2822 10.3647 10.3647 10.6276 10.6276 11.2470 11.2470 11.7618 11.7618 k = 0.0000 0.0000 0.5501 ( 4256 PWs) bands (ev): -3.1645 -3.1645 -0.3402 -0.3402 1.2266 1.2266 2.7266 2.7266 4.3743 4.3743 5.2429 5.2429 6.3898 6.3898 6.5109 6.5109 6.9321 6.9321 7.0664 7.0664 7.7416 7.7416 7.8020 7.8020 8.3336 8.3336 8.8446 8.8446 9.5580 9.5580 9.9177 9.9177 10.0970 10.0970 10.2822 10.2822 10.3650 10.3650 10.6196 10.6196 11.2573 11.2573 11.8662 11.8662 k = 0.0000 0.0000 0.5673 ( 4256 PWs) bands (ev): -3.1623 -3.1623 -0.3450 -0.3450 1.2259 1.2259 2.7270 2.7270 4.3731 4.3731 5.2454 5.2454 6.3917 6.3917 6.5097 6.5097 6.9308 6.9308 7.0637 7.0637 7.7412 7.7412 7.8054 7.8054 8.3345 8.3345 8.8466 8.8466 9.5580 9.5580 9.9214 9.9214 10.0955 10.0955 10.2822 10.2822 10.3651 10.3651 10.6167 10.6167 11.2608 11.2608 11.9144 11.9144 k = 0.0000 0.0000 0.5673 ( 4256 PWs) bands (ev): -3.1623 -3.1623 -0.3450 -0.3450 1.2259 1.2259 2.7270 2.7270 4.3731 4.3731 5.2454 5.2454 6.3917 6.3917 6.5097 6.5097 6.9308 6.9308 7.0637 7.0637 7.7412 7.7412 7.8054 7.8054 8.3345 8.3345 8.8466 8.8466 9.5580 9.5580 9.9214 9.9214 10.0955 10.0955 10.2822 10.2822 10.3651 10.3651 10.6167 10.6167 11.2608 11.2608 11.9144 11.9144 k =-0.0152 0.0081 0.5673 ( 4248 PWs) bands (ev): -3.1612 -3.1612 -0.3440 -0.3440 1.2249 1.2249 2.7179 2.7179 4.3694 4.3694 5.2521 5.2521 6.3987 6.3987 6.5148 6.5148 6.8641 6.8641 7.1265 7.1265 7.7413 7.7413 7.8075 7.8075 8.3352 8.3352 8.8475 8.8475 9.5571 9.5571 9.9242 9.9242 10.0962 10.0962 10.2823 10.2823 10.3651 10.3651 10.6142 10.6142 11.2600 11.2600 11.9104 11.9104 k =-0.0303 0.0162 0.5673 ( 4252 PWs) bands (ev): -3.1580 -3.1580 -0.3410 -0.3410 1.2221 1.2221 2.6911 2.6911 4.3586 4.3586 5.2716 5.2716 6.4195 6.4195 6.5283 6.5283 6.7570 6.7570 7.2231 7.2231 7.7419 7.7419 7.8140 7.8140 8.3369 8.3369 8.8500 8.8500 9.5544 9.5544 9.9327 9.9327 10.0981 10.0981 10.2825 10.2825 10.3650 10.3650 10.6067 10.6067 11.2576 11.2576 11.8984 11.8984 k =-0.0455 0.0244 0.5673 ( 4248 PWs) bands (ev): -3.1527 -3.1527 -0.3360 -0.3360 1.2173 1.2173 2.6478 2.6478 4.3410 4.3410 5.3028 5.3028 6.4537 6.4537 6.5359 6.5359 6.6597 6.6597 7.3164 7.3164 7.7437 7.7437 7.8254 7.8254 8.3398 8.3398 8.8541 8.8541 9.5499 9.5499 9.9468 9.9468 10.1016 10.1016 10.2829 10.2829 10.3649 10.3649 10.5944 10.5944 11.2536 11.2536 11.8789 11.8789 k =-0.0606 0.0325 0.5673 ( 4252 PWs) bands (ev): -3.1454 -3.1454 -0.3291 -0.3291 1.2106 1.2106 2.5898 2.5898 4.3172 4.3172 5.3442 5.3442 6.4680 6.4680 6.5061 6.5061 6.6404 6.6404 7.3994 7.3994 7.7482 7.7482 7.8426 7.8426 8.3440 8.3440 8.8600 8.8600 9.5438 9.5438 9.9662 9.9662 10.1066 10.1066 10.2833 10.2833 10.3646 10.3646 10.5776 10.5776 11.2483 11.2483 11.8522 11.8522 k =-0.0758 0.0406 0.5673 ( 4240 PWs) bands (ev): -3.1359 -3.1359 -0.3202 -0.3202 1.2022 1.2022 2.5191 2.5191 4.2881 4.2881 5.3940 5.3940 6.3564 6.3564 6.5635 6.5635 6.6808 6.6808 7.4670 7.4670 7.7574 7.7574 7.8672 7.8672 8.3494 8.3494 8.8675 8.8675 9.5363 9.5363 9.9905 9.9905 10.1134 10.1134 10.2840 10.2840 10.3643 10.3643 10.5568 10.5568 11.2417 11.2417 11.8190 11.8190 k =-0.0909 0.0487 0.5673 ( 4248 PWs) bands (ev): -3.1245 -3.1245 -0.3095 -0.3095 1.1920 1.1920 2.4380 2.4380 4.2544 4.2544 5.4502 5.4502 6.2329 6.2329 6.6347 6.6347 6.7395 6.7395 7.5153 7.5153 7.7728 7.7728 7.9003 7.9003 8.3562 8.3562 8.8766 8.8766 9.5274 9.5274 10.0188 10.0188 10.1225 10.1225 10.2847 10.2847 10.3637 10.3637 10.5326 10.5326 11.2340 11.2340 11.7800 11.7800 k =-0.1061 0.0568 0.5673 ( 4252 PWs) bands (ev): -3.1110 -3.1110 -0.2969 -0.2969 1.1801 1.1801 2.3486 2.3486 4.2171 4.2171 5.5113 5.5113 6.1073 6.1073 6.7157 6.7157 6.8094 6.8094 7.5440 7.5440 7.7941 7.7941 7.9424 7.9424 8.3647 8.3647 8.8874 8.8874 9.5173 9.5173 10.0499 10.0499 10.1348 10.1348 10.2855 10.2855 10.3630 10.3630 10.5058 10.5058 11.2255 11.2255 11.7359 11.7359 k =-0.1212 0.0650 0.5673 ( 4256 PWs) bands (ev): -3.0956 -3.0956 -0.2826 -0.2826 1.1667 1.1667 2.2528 2.2528 4.1769 4.1769 5.5751 5.5751 5.9825 5.9825 6.8043 6.8043 6.8891 6.8891 7.5568 7.5568 7.8194 7.8194 7.9911 7.9911 8.3752 8.3752 8.8997 8.8997 9.5065 9.5065 10.0814 10.0814 10.1520 10.1520 10.2865 10.2865 10.3620 10.3620 10.4779 10.4779 11.2161 11.2161 11.6872 11.6872 k =-0.1364 0.0731 0.5673 ( 4252 PWs) bands (ev): -3.0783 -3.0783 -0.2665 -0.2665 1.1516 1.1516 2.1524 2.1524 4.1346 4.1346 5.6370 5.6370 5.8632 5.8632 6.8982 6.8982 6.9776 6.9776 7.5592 7.5592 7.8468 7.8468 8.0424 8.0424 8.3881 8.3881 8.9137 8.9137 9.4952 9.4952 10.1091 10.1091 10.1768 10.1768 10.2877 10.2877 10.3604 10.3604 10.4507 10.4507 11.2061 11.2061 11.6348 11.6348 k =-0.1515 0.0812 0.5673 ( 4260 PWs) bands (ev): -3.0591 -3.0591 -0.2488 -0.2488 1.1349 1.1349 2.0491 2.0491 4.0910 4.0910 5.6626 5.6626 5.7838 5.7838 6.9949 6.9949 7.0744 7.0744 7.5553 7.5553 7.8760 7.8760 8.0924 8.0924 8.4040 8.4040 8.9292 8.9292 9.4836 9.4836 10.1300 10.1300 10.2094 10.2094 10.2892 10.2892 10.3575 10.3575 10.4277 10.4277 11.1955 11.1955 11.5793 11.5793 k =-0.1667 0.0893 0.5673 ( 4260 PWs) bands (ev): -3.0382 -3.0382 -0.2296 -0.2296 1.1167 1.1167 1.9441 1.9441 4.0465 4.0465 5.5771 5.5771 5.8193 5.8193 7.0924 7.0924 7.1781 7.1781 7.5483 7.5483 7.9068 7.9068 8.1382 8.1382 8.4234 8.4234 8.9463 8.9463 9.4723 9.4723 10.1438 10.1438 10.2446 10.2446 10.2918 10.2918 10.3533 10.3533 10.4145 10.4145 11.1845 11.1845 11.5214 11.5214 k =-0.1818 0.0975 0.5673 ( 4252 PWs) bands (ev): -3.0157 -3.0157 -0.2089 -0.2089 1.0966 1.0966 1.8389 1.8389 4.0019 4.0019 5.4609 5.4609 5.8895 5.8895 7.1894 7.1894 7.2861 7.2861 7.5408 7.5408 7.9397 7.9397 8.1780 8.1780 8.4469 8.4469 8.9649 8.9649 9.4615 9.4615 10.1486 10.1486 10.2722 10.2722 10.2989 10.2989 10.3515 10.3515 10.4164 10.4164 11.1732 11.1732 11.4616 11.4616 k =-0.1970 0.1056 0.5673 ( 4244 PWs) bands (ev): -2.9916 -2.9916 -0.1869 -0.1869 1.0746 1.0746 1.7348 1.7348 3.9574 3.9574 5.3421 5.3421 5.9663 5.9663 7.2831 7.2831 7.3951 7.3951 7.5370 7.5370 7.9747 7.9747 8.2111 8.2111 8.4742 8.4742 8.9851 8.9851 9.4517 9.4517 10.1414 10.1414 10.2823 10.2823 10.3147 10.3147 10.3580 10.3580 10.4369 10.4369 11.1614 11.1614 11.4004 11.4004 k =-0.2121 0.1137 0.5673 ( 4246 PWs) bands (ev): -2.9660 -2.9660 -0.1638 -0.1638 1.0501 1.0501 1.6332 1.6332 3.9135 3.9135 5.2246 5.2246 6.0461 6.0461 7.3652 7.3652 7.4957 7.4957 7.5522 7.5522 8.0119 8.0119 8.2381 8.2381 8.5047 8.5047 9.0067 9.0067 9.4433 9.4433 10.1219 10.1219 10.2847 10.2847 10.3299 10.3299 10.3746 10.3746 10.4740 10.4740 11.1492 11.1492 11.3385 11.3385 k =-0.2273 0.1218 0.5673 ( 4238 PWs) bands (ev): -2.9392 -2.9392 -0.1396 -0.1396 1.0224 1.0224 1.5356 1.5356 3.8705 3.8705 5.1094 5.1094 6.1280 6.1280 7.4146 7.4146 7.5638 7.5638 7.6295 7.6295 8.0511 8.0511 8.2600 8.2600 8.5372 8.5372 9.0296 9.0296 9.4371 9.4371 10.0937 10.0937 10.2856 10.2856 10.3386 10.3386 10.4054 10.4054 10.5208 10.5208 11.1364 11.1364 11.2763 11.2763 k =-0.2424 0.1299 0.5673 ( 4238 PWs) bands (ev): -2.9112 -2.9112 -0.1146 -0.1146 0.9904 0.9904 1.4439 1.4439 3.8288 3.8288 4.9973 4.9973 6.2113 6.2113 7.4258 7.4258 7.6409 7.6409 7.7305 7.7305 8.0921 8.0921 8.2781 8.2781 8.5708 8.5708 9.0540 9.0540 9.4335 9.4335 10.0607 10.0607 10.2856 10.2856 10.3421 10.3421 10.4491 10.4491 10.5722 10.5722 11.1228 11.1228 11.2146 11.2146 k =-0.2576 0.1381 0.5673 ( 4250 PWs) bands (ev): -2.8822 -2.8822 -0.0889 -0.0889 0.9528 0.9528 1.3603 1.3603 3.7885 3.7885 4.8885 4.8885 6.2955 6.2955 7.4202 7.4202 7.7287 7.7287 7.8301 7.8301 8.1343 8.1343 8.2938 8.2938 8.6043 8.6043 9.0796 9.0796 9.4332 9.4332 10.0258 10.0258 10.2852 10.2852 10.3432 10.3432 10.5028 10.5028 10.6260 10.6260 11.1072 11.1072 11.1548 11.1548 k =-0.2727 0.1462 0.5673 ( 4248 PWs) bands (ev): -2.8525 -2.8525 -0.0627 -0.0627 0.9080 0.9080 1.2868 1.2868 3.7499 3.7499 4.7837 4.7837 6.3804 6.3804 7.4091 7.4091 7.8166 7.8166 7.9253 7.9253 8.1765 8.1765 8.3088 8.3088 8.6372 8.6372 9.1065 9.1065 9.4372 9.4372 9.9906 9.9906 10.2843 10.2843 10.3431 10.3431 10.5637 10.5637 10.6814 10.6814 11.0802 11.0802 11.1069 11.1069 k =-0.2879 0.1543 0.5673 ( 4254 PWs) bands (ev): -2.8222 -2.8222 -0.0363 -0.0363 0.8552 0.8552 1.2250 1.2250 3.7132 3.7132 4.6830 4.6830 6.4654 6.4654 7.3960 7.3960 7.8999 7.8999 8.0151 8.0151 8.2172 8.2172 8.3250 8.3250 8.6689 8.6689 9.1346 9.1346 9.4464 9.4464 9.9564 9.9564 10.2828 10.2828 10.3424 10.3424 10.6283 10.6283 10.7394 10.7394 11.0283 11.0283 11.0848 11.0848 k =-0.3030 0.1624 0.5673 ( 4260 PWs) bands (ev): -2.7916 -2.7916 -0.0098 -0.0098 0.7951 0.7951 1.1747 1.1747 3.6785 3.6785 4.5871 4.5871 6.5501 6.5501 7.3823 7.3823 7.9760 7.9760 8.0985 8.0985 8.2539 8.2539 8.3459 8.3459 8.6991 8.6991 9.1638 9.1638 9.4618 9.4618 9.9240 9.9240 10.2806 10.2806 10.3413 10.3413 10.6915 10.6915 10.8022 10.8022 10.9733 10.9733 11.0676 11.0676 k =-0.3182 0.1705 0.5673 ( 4260 PWs) bands (ev): -2.7610 -2.7610 0.0164 0.0164 0.7297 0.7297 1.1347 1.1347 3.6459 3.6459 4.4961 4.4961 6.6338 6.6338 7.3687 7.3687 8.0430 8.0430 8.1731 8.1731 8.2839 8.2839 8.3758 8.3758 8.7275 8.7275 9.1941 9.1941 9.4846 9.4846 9.8940 9.8940 10.2775 10.2775 10.3401 10.3401 10.7466 10.7466 10.8710 10.8710 10.9220 10.9220 11.0509 11.0509 k =-0.3333 0.1787 0.5673 ( 4254 PWs) bands (ev): -2.7306 -2.7306 0.0420 0.0420 0.6616 0.6616 1.1026 1.1026 3.6156 3.6156 4.4104 4.4104 6.7161 6.7161 7.3555 7.3555 8.0996 8.0996 8.2348 8.2348 8.3100 8.3100 8.4161 8.4161 8.7539 8.7539 9.2250 9.2250 9.5160 9.5160 9.8668 9.8668 10.2734 10.2734 10.3389 10.3389 10.7852 10.7852 10.8817 10.8817 10.9396 10.9396 11.0385 11.0385 k =-0.3485 0.1868 0.5673 ( 4258 PWs) bands (ev): -2.7009 -2.7009 0.0669 0.0669 0.5935 0.5935 1.0767 1.0767 3.5876 3.5876 4.3306 4.3306 6.7962 6.7962 7.3429 7.3429 8.1444 8.1444 8.2758 8.2758 8.3426 8.3426 8.4638 8.4638 8.7781 8.7781 9.2563 9.2563 9.5568 9.5568 9.8429 9.8429 10.2679 10.2679 10.3378 10.3378 10.7841 10.7841 10.8771 10.8771 10.9745 10.9745 11.0565 11.0565 k =-0.3636 0.1949 0.5673 ( 4256 PWs) bands (ev): -2.6722 -2.6722 0.0906 0.0906 0.5273 0.5273 1.0554 1.0554 3.5621 3.5621 4.2568 4.2568 6.8734 6.8734 7.3311 7.3311 8.1770 8.1770 8.2962 8.2962 8.3861 8.3861 8.5144 8.5144 8.8001 8.8001 9.2876 9.2876 9.6074 9.6074 9.8226 9.8226 10.2610 10.2610 10.3371 10.3371 10.7508 10.7508 10.9024 10.9024 10.9617 10.9617 11.1111 11.1111 k =-0.3788 0.2030 0.5673 ( 4260 PWs) bands (ev): -2.6449 -2.6449 0.1129 0.1129 0.4648 0.4648 1.0377 1.0377 3.5391 3.5391 4.1895 4.1895 6.9469 6.9469 7.3203 7.3203 8.1980 8.1980 8.3070 8.3070 8.4326 8.4326 8.5641 8.5641 8.8198 8.8198 9.3184 9.3184 9.6666 9.6666 9.8068 9.8068 10.2523 10.2523 10.3369 10.3369 10.7133 10.7133 10.9254 10.9254 10.9410 10.9410 11.1594 11.1594 k =-0.3939 0.2111 0.5673 ( 4264 PWs) bands (ev): -2.6194 -2.6194 0.1334 0.1334 0.4072 0.4072 1.0229 1.0229 3.5187 3.5187 4.1291 4.1291 7.0160 7.0160 7.3106 7.3106 8.2091 8.2091 8.3140 8.3140 8.4769 8.4769 8.6111 8.6111 8.8370 8.8370 9.3483 9.3483 9.7289 9.7289 9.8001 9.8001 10.2421 10.2421 10.3374 10.3374 10.6783 10.6783 10.8987 10.8988 10.9612 10.9612 11.1871 11.1871 k =-0.4091 0.2193 0.5673 ( 4272 PWs) bands (ev): -2.5961 -2.5961 0.1517 0.1517 0.3554 0.3554 1.0106 1.0106 3.5009 3.5009 4.0759 4.0759 7.0795 7.0795 7.3020 7.3020 8.2125 8.2125 8.3189 8.3189 8.5167 8.5167 8.6548 8.6548 8.8520 8.8520 9.3766 9.3766 9.7611 9.7611 9.8337 9.8337 10.2305 10.2305 10.3392 10.3392 10.6477 10.6477 10.8597 10.8597 10.9845 10.9845 11.1909 11.1909 k =-0.4242 0.2274 0.5673 ( 4266 PWs) bands (ev): -2.5755 -2.5755 0.1674 0.1674 0.3106 0.3106 1.0005 1.0005 3.4858 3.4858 4.0303 4.0303 7.1365 7.1365 7.2947 7.2947 8.2104 8.2104 8.3226 8.3226 8.5502 8.5502 8.6948 8.6948 8.8647 8.8647 9.4027 9.4027 9.7604 9.7604 9.9072 9.9072 10.2182 10.2182 10.3430 10.3430 10.6220 10.6220 10.8146 10.8146 11.0045 11.0045 11.1744 11.1744 k =-0.4394 0.2355 0.5673 ( 4266 PWs) bands (ev): -2.5580 -2.5580 0.1799 0.1799 0.2738 0.2738 0.9924 0.9924 3.4734 3.4734 3.9924 3.9924 7.1857 7.1857 7.2886 7.2886 8.2050 8.2050 8.3254 8.3254 8.5768 8.5768 8.7307 8.7307 8.8751 8.8751 9.4258 9.4258 9.7566 9.7566 9.9863 9.9863 10.2062 10.2062 10.3500 10.3500 10.6013 10.6013 10.7637 10.7637 11.0208 11.0208 11.1453 11.1453 k =-0.4545 0.2436 0.5673 ( 4270 PWs) bands (ev): -2.5440 -2.5440 0.1882 0.1882 0.2462 0.2462 0.9862 0.9862 3.4637 3.4637 3.9627 3.9627 7.2258 7.2258 7.2838 7.2838 8.1982 8.1982 8.3274 8.3274 8.5964 8.5964 8.7612 8.7612 8.8832 8.8832 9.4450 9.4450 9.7538 9.7538 10.0604 10.0604 10.1957 10.1957 10.3630 10.3630 10.5855 10.5855 10.7077 10.7077 11.0330 11.0330 11.1124 11.1124 k =-0.4697 0.2518 0.5673 ( 4272 PWs) bands (ev): -2.5337 -2.5337 0.1905 0.1905 0.2299 0.2299 0.9819 0.9819 3.4568 3.4568 3.9413 3.9413 7.2556 7.2556 7.2803 7.2803 8.1918 8.1918 8.3287 8.3287 8.6097 8.6097 8.7846 8.7846 8.8891 8.8891 9.4595 9.4595 9.7521 9.7521 10.1193 10.1193 10.1891 10.1891 10.3859 10.3859 10.5739 10.5739 10.6487 10.6487 11.0409 11.0409 11.0839 11.0839 k =-0.4848 0.2599 0.5673 ( 4276 PWs) bands (ev): -2.5274 -2.5274 0.1877 0.1877 0.2243 0.2243 0.9792 0.9792 3.4526 3.4526 3.9284 3.9284 7.2741 7.2741 7.2784 7.2784 8.1873 8.1873 8.3295 8.3295 8.6175 8.6175 8.7994 8.7994 8.8925 8.8925 9.4686 9.4686 9.7513 9.7513 10.1513 10.1513 10.1903 10.1903 10.4194 10.4194 10.5640 10.5640 10.5952 10.5952 11.0430 11.0430 11.0670 11.0670 k =-0.5000 0.2680 0.5673 ( 4278 PWs) bands (ev): -2.5253 -2.5253 0.1858 0.1858 0.2234 0.2234 0.9784 0.9784 3.4512 3.4512 3.9241 3.9241 7.2774 7.2774 7.2806 7.2806 8.1857 8.1857 8.3297 8.3297 8.6200 8.6200 8.8044 8.8044 8.8937 8.8937 9.4716 9.4716 9.7511 9.7511 10.1581 10.1581 10.1944 10.1944 10.4423 10.4423 10.5504 10.5504 10.5761 10.5761 11.0417 11.0417 11.0629 11.0629 k =-0.5000 0.2680 0.5673 ( 4278 PWs) bands (ev): -2.5253 -2.5253 0.1858 0.1858 0.2234 0.2234 0.9784 0.9784 3.4512 3.4512 3.9241 3.9241 7.2774 7.2774 7.2806 7.2806 8.1857 8.1857 8.3297 8.3297 8.6200 8.6200 8.8044 8.8044 8.8937 8.8937 9.4716 9.4716 9.7511 9.7511 10.1581 10.1581 10.1944 10.1944 10.4423 10.4423 10.5504 10.5504 10.5761 10.5761 11.0417 11.0417 11.0629 11.0629 k =-0.4894 0.2623 0.5552 ( 4278 PWs) bands (ev): -2.5273 -2.5273 0.1872 0.1872 0.2247 0.2247 0.9792 0.9792 3.4526 3.4526 3.9284 3.9284 7.2731 7.2731 7.2794 7.2794 8.1873 8.1873 8.3294 8.3294 8.6175 8.6175 8.7994 8.7994 8.8925 8.8925 9.4686 9.4686 9.7513 9.7513 10.1530 10.1530 10.1888 10.1888 10.4203 10.4203 10.5584 10.5584 10.5996 10.5996 11.0440 11.0440 11.0660 11.0660 k =-0.4787 0.2566 0.5432 ( 4276 PWs) bands (ev): -2.5335 -2.5335 0.1914 0.1914 0.2289 0.2289 0.9818 0.9818 3.4567 3.4567 3.9411 3.9411 7.2571 7.2571 7.2793 7.2793 8.1918 8.1918 8.3287 8.3287 8.6101 8.6101 8.7847 8.7847 8.8891 8.8891 9.4590 9.4590 9.7518 9.7518 10.1309 10.1309 10.1797 10.1797 10.3883 10.3883 10.5543 10.5543 10.6638 10.6638 11.0505 11.0505 11.0750 11.0750 k =-0.4681 0.2509 0.5311 ( 4276 PWs) bands (ev): -2.5438 -2.5438 0.1983 0.1983 0.2359 0.2359 0.9861 0.9861 3.4635 3.4635 3.9622 3.9622 7.2309 7.2309 7.2797 7.2797 8.1983 8.1983 8.3274 8.3274 8.5978 8.5978 8.7608 8.7608 8.8831 8.8831 9.4426 9.4426 9.7526 9.7526 10.0892 10.0892 10.1749 10.1749 10.3658 10.3658 10.5438 10.5438 10.7389 10.7389 11.0604 11.0604 11.0894 11.0894 k =-0.4574 0.2452 0.5190 ( 4268 PWs) bands (ev): -2.5580 -2.5580 0.2077 0.2077 0.2459 0.2459 0.9921 0.9921 3.4731 3.4731 3.9915 3.9915 7.1959 7.1959 7.2802 7.2802 8.2058 8.2058 8.3254 8.3254 8.5802 8.5802 8.7290 8.7290 8.8746 8.8746 9.4181 9.4181 9.7538 9.7538 10.0380 10.0380 10.1721 10.1721 10.3522 10.3522 10.5297 10.5297 10.8164 10.8164 11.0722 11.0722 11.1084 11.1084 k =-0.4468 0.2395 0.5069 ( 4268 PWs) bands (ev): -2.5760 -2.5760 0.2195 0.2195 0.2589 0.2589 0.9998 0.9998 3.4854 3.4854 4.0289 4.0289 7.1536 7.1536 7.2808 7.2808 8.2129 8.2129 8.3227 8.3227 8.5572 8.5572 8.6910 8.6910 8.8633 8.8633 9.3846 9.3846 9.7553 9.7553 9.9861 9.9861 10.1697 10.1697 10.3440 10.3440 10.5128 10.5128 10.8927 10.8927 11.0836 11.0836 11.1317 11.1317 k =-0.4362 0.2338 0.4949 ( 4268 PWs) bands (ev): -2.5976 -2.5976 0.2335 0.2335 0.2752 0.2752 1.0092 1.0092 3.5003 3.5003 4.0741 4.0741 7.1052 7.1052 7.2813 7.2813 8.2183 8.2183 8.3190 8.3190 8.5280 8.5280 8.6488 8.6488 8.8489 8.8489 9.3413 9.3413 9.7571 9.7571 9.9387 9.9387 10.1671 10.1671 10.3386 10.3386 10.4941 10.4941 10.9643 10.9643 11.0924 11.0924 11.1589 11.1589 k =-0.4255 0.2281 0.4828 ( 4264 PWs) bands (ev): -2.6226 -2.6226 0.2493 0.2493 0.2949 0.2949 1.0204 1.0204 3.5179 3.5179 4.1267 4.1267 7.0521 7.0521 7.2815 7.2815 8.2210 8.2210 8.3138 8.3138 8.4922 8.4922 8.6050 8.6050 8.8311 8.8311 9.2884 9.2884 9.7591 9.7591 9.8981 9.8981 10.1640 10.1640 10.3348 10.3348 10.4743 10.4743 11.0237 11.0237 11.1016 11.1016 11.1897 11.1897 k =-0.4149 0.2224 0.4707 ( 4260 PWs) bands (ev): -2.6506 -2.6506 0.2670 0.2670 0.3180 0.3180 1.0333 1.0333 3.5382 3.5382 4.1865 4.1865 6.9955 6.9955 7.2814 7.2814 8.2198 8.2198 8.3059 8.3059 8.4501 8.4501 8.5620 8.5620 8.8096 8.8096 9.2267 9.2267 9.7612 9.7612 9.8649 9.8649 10.1601 10.1601 10.3317 10.3317 10.4543 10.4543 11.0458 11.0458 11.1316 11.1316 11.2236 11.2236 k =-0.4043 0.2167 0.4587 ( 4266 PWs) bands (ev): -2.6815 -2.6815 0.2865 0.2865 0.3445 0.3445 1.0479 1.0479 3.5611 3.5611 4.2530 4.2530 6.9362 6.9362 7.2804 7.2804 8.2142 8.2142 8.2923 8.2923 8.4056 8.4056 8.5205 8.5205 8.7838 8.7838 9.1576 9.1576 9.7633 9.7633 9.8386 9.8386 10.1551 10.1551 10.3289 10.3289 10.4350 10.4350 11.0290 11.0290 11.1811 11.1811 11.2594 11.2594 k =-0.3936 0.2110 0.4466 ( 4264 PWs) bands (ev): -2.7150 -2.7150 0.3077 0.3077 0.3742 0.3742 1.0643 1.0643 3.5865 3.5865 4.3257 4.3257 6.8754 6.8754 7.2785 7.2785 8.2035 8.2035 8.2658 8.2658 8.3675 8.3675 8.4803 8.4803 8.7534 8.7534 9.0831 9.0831 9.7653 9.7653 9.8181 9.8181 10.1486 10.1486 10.3260 10.3260 10.4170 10.4170 10.9929 10.9929 11.2294 11.2294 11.2959 11.2959 k =-0.3830 0.2053 0.4345 ( 4260 PWs) bands (ev): -2.7507 -2.7507 0.3306 0.3306 0.4072 0.4072 1.0825 1.0825 3.6145 3.6145 4.4042 4.4042 6.8137 6.8137 7.2750 7.2750 8.1867 8.1867 8.2218 8.2218 8.3434 8.3434 8.4407 8.4407 8.7180 8.7180 9.0047 9.0047 9.7671 9.7671 9.8022 9.8022 10.1403 10.1403 10.3228 10.3228 10.4011 10.4011 10.9436 10.9436 11.2707 11.2707 11.3312 11.3312 k =-0.3723 0.1996 0.4225 ( 4248 PWs) bands (ev): -2.7884 -2.7884 0.3552 0.3552 0.4433 0.4433 1.1024 1.1024 3.6449 3.6449 4.4877 4.4877 6.7519 6.7519 7.2693 7.2693 8.1546 8.1546 8.1753 8.1753 8.3295 8.3295 8.4010 8.4010 8.6770 8.6770 8.9240 8.9240 9.7683 9.7683 9.7899 9.7899 10.1299 10.1299 10.3191 10.3191 10.3880 10.3880 10.8849 10.8849 11.3034 11.3034 11.3631 11.3631 k =-0.3617 0.1939 0.4104 ( 4248 PWs) bands (ev): -2.8277 -2.8277 0.3815 0.3815 0.4824 0.4824 1.1241 1.1241 3.6778 3.6778 4.5757 4.5757 6.6908 6.6908 7.2606 7.2606 8.0961 8.0961 8.1451 8.1451 8.3197 8.3197 8.3609 8.3609 8.6299 8.6299 8.8421 8.8421 9.7683 9.7683 9.7809 9.7809 10.1172 10.1172 10.3151 10.3151 10.3776 10.3776 10.8201 10.8201 11.3260 11.3260 11.3898 11.3898 k =-0.3511 0.1882 0.3983 ( 4250 PWs) bands (ev): -2.8685 -2.8685 0.4094 0.4094 0.5244 0.5244 1.1477 1.1477 3.7131 3.7131 4.6673 4.6673 6.6311 6.6311 7.2480 7.2480 8.0335 8.0335 8.1138 8.1138 8.3097 8.3097 8.3217 8.3217 8.5768 8.5768 8.7599 8.7599 9.7657 9.7657 9.7757 9.7757 10.1022 10.1022 10.3108 10.3108 10.3698 10.3698 10.7525 10.7525 11.3375 11.3375 11.4104 11.4104 k =-0.3404 0.1825 0.3862 ( 4246 PWs) bands (ev): -2.9104 -2.9104 0.4388 0.4388 0.5693 0.5693 1.1730 1.1730 3.7507 3.7507 4.7615 4.7615 6.5737 6.5737 7.2302 7.2302 7.9724 7.9724 8.0783 8.0783 8.2767 8.2767 8.3050 8.3050 8.5175 8.5175 8.6782 8.6782 9.7605 9.7605 9.7738 9.7738 10.0852 10.0852 10.3067 10.3067 10.3641 10.3641 10.6849 10.6849 11.3371 11.3371 11.4244 11.4244 k =-0.3298 0.1768 0.3742 ( 4264 PWs) bands (ev): -2.9532 -2.9532 0.4697 0.4697 0.6170 0.6170 1.2002 1.2002 3.7905 3.7905 4.8571 4.8571 6.5195 6.5195 7.2061 7.2061 7.9150 7.9150 8.0386 8.0386 8.2345 8.2345 8.2961 8.2961 8.4526 8.4526 8.5974 8.5974 9.7545 9.7545 9.7727 9.7727 10.0662 10.0662 10.3031 10.3031 10.3599 10.3599 10.6197 10.6197 11.3254 11.3254 11.4315 11.4315 k =-0.3191 0.1711 0.3621 ( 4258 PWs) bands (ev): -2.9966 -2.9966 0.5019 0.5019 0.6674 0.6674 1.2293 1.2293 3.8325 3.8325 4.9526 4.9526 6.4697 6.4697 7.1745 7.1745 7.8623 7.8623 7.9952 7.9952 8.1912 8.1912 8.2862 8.2862 8.3833 8.3833 8.5185 8.5185 9.7483 9.7483 9.7717 9.7717 10.0460 10.0460 10.3003 10.3003 10.3566 10.3566 10.5587 10.5587 11.3039 11.3039 11.4312 11.4312 k =-0.3085 0.1654 0.3500 ( 4258 PWs) bands (ev): -3.0404 -3.0404 0.5355 0.5355 0.7205 0.7205 1.2603 1.2603 3.8765 3.8765 5.0462 5.0462 6.4258 6.4258 7.1346 7.1346 7.8142 7.8142 7.9485 7.9485 8.1471 8.1471 8.2709 8.2709 8.3143 8.3143 8.4421 8.4421 9.7417 9.7417 9.7705 9.7705 10.0247 10.0247 10.2982 10.2982 10.3535 10.3535 10.5033 10.5033 11.2752 11.2752 11.4231 11.4231 k =-0.2979 0.1597 0.3380 ( 4256 PWs) bands (ev): -3.0843 -3.0843 0.5701 0.5701 0.7761 0.7761 1.2933 1.2933 3.9225 3.9225 5.1354 5.1354 6.3896 6.3896 7.0866 7.0866 7.7691 7.7691 7.8990 7.8990 8.1022 8.1022 8.2241 8.2241 8.2720 8.2720 8.3708 8.3708 9.7346 9.7346 9.7693 9.7693 10.0028 10.0028 10.2968 10.2968 10.3497 10.3497 10.4549 10.4549 11.2418 11.2418 11.4068 11.4068 k =-0.2872 0.1540 0.3259 ( 4260 PWs) bands (ev): -3.1282 -3.1282 0.6057 0.6057 0.8343 0.8343 1.3282 1.3282 3.9703 3.9703 5.2172 5.2172 6.3635 6.3635 7.0309 7.0309 7.7237 7.7237 7.8470 7.8470 8.0565 8.0565 8.1552 8.1552 8.2431 8.2431 8.3125 8.3125 9.7267 9.7267 9.7681 9.7681 9.9806 9.9806 10.2959 10.2959 10.3431 10.3431 10.4156 10.4156 11.2061 11.2061 11.3822 11.3822 k =-0.2766 0.1483 0.3138 ( 4256 PWs) bands (ev): -3.1719 -3.1719 0.6422 0.6422 0.8948 0.8948 1.3650 1.3650 4.0199 4.0199 5.2880 5.2880 6.3500 6.3500 6.9690 6.9690 7.6737 7.6737 7.7916 7.7916 8.0102 8.0102 8.0911 8.0911 8.1936 8.1936 8.2800 8.2800 9.7182 9.7182 9.7668 9.7668 9.9585 9.9585 10.2954 10.2954 10.3300 10.3300 10.3892 10.3892 11.1705 11.1705 11.3494 11.3494 k =-0.2660 0.1426 0.3018 ( 4260 PWs) bands (ev): -3.2151 -3.2151 0.6794 0.6794 0.9578 0.9578 1.4039 1.4039 4.0710 4.0710 5.3444 5.3444 6.3514 6.3514 6.9025 6.9025 7.6153 7.6153 7.7302 7.7302 7.9651 7.9651 8.0384 8.0384 8.1328 8.1328 8.2626 8.2626 9.7093 9.7093 9.7656 9.7656 9.9365 9.9365 10.2952 10.2952 10.3096 10.3096 10.3763 10.3763 11.1367 11.1367 11.3083 11.3083 k =-0.2553 0.1368 0.2897 ( 4250 PWs) bands (ev): -3.2577 -3.2577 0.7171 0.7171 1.0230 1.0230 1.4449 1.4449 4.1236 4.1236 5.3836 5.3836 6.3683 6.3683 6.8341 6.8341 7.5471 7.5471 7.6603 7.6603 7.9234 7.9234 7.9976 7.9976 8.0737 8.0737 8.2492 8.2492 9.7003 9.7003 9.7642 9.7642 9.9151 9.9151 10.2865 10.2865 10.2959 10.2959 10.3710 10.3710 11.1064 11.1064 11.2595 11.2595 k =-0.2447 0.1311 0.2776 ( 4250 PWs) bands (ev): -3.2996 -3.2996 0.7551 0.7551 1.0903 1.0903 1.4878 1.4878 4.1775 4.1775 5.4046 5.4046 6.3970 6.3970 6.7682 6.7682 7.4691 7.4691 7.5830 7.5830 7.8847 7.8847 7.9616 7.9616 8.0267 8.0267 8.2369 8.2369 9.6915 9.6915 9.7625 9.7625 9.8946 9.8946 10.2662 10.2662 10.2959 10.2959 10.3686 10.3686 11.0806 11.0806 11.2032 11.2032 k =-0.2340 0.1254 0.2655 ( 4254 PWs) bands (ev): -3.3405 -3.3405 0.7933 0.7933 1.1597 1.1597 1.5329 1.5329 4.2324 4.2324 5.4087 5.4087 6.4262 6.4262 6.7143 6.7143 7.3821 7.3821 7.5020 7.5020 7.8471 7.8471 7.9175 7.9175 8.0043 8.0043 8.2248 8.2248 9.6835 9.6835 9.7603 9.7603 9.8750 9.8750 10.2489 10.2489 10.2963 10.2963 10.3676 10.3676 11.0603 11.0603 11.1401 11.1401 k =-0.2234 0.1197 0.2535 ( 4258 PWs) bands (ev): -3.3804 -3.3804 0.8315 0.8315 1.2311 1.2311 1.5799 1.5799 4.2882 4.2882 5.3986 5.3986 6.4312 6.4312 6.6934 6.6934 7.2882 7.2882 7.4209 7.4209 7.8098 7.8098 7.8668 7.8668 8.0027 8.0027 8.2128 8.2128 9.6767 9.6767 9.7573 9.7573 9.8570 9.8570 10.2349 10.2349 10.2968 10.2968 10.3672 10.3672 11.0448 11.0448 11.0722 11.0722 k =-0.2128 0.1140 0.2414 ( 4256 PWs) bands (ev): -3.4192 -3.4192 0.8694 0.8694 1.3042 1.3042 1.6289 1.6289 4.3447 4.3447 5.3774 5.3774 6.3936 6.3936 6.7183 6.7183 7.1897 7.1897 7.3424 7.3424 7.7725 7.7725 7.8166 7.8166 8.0129 8.0129 8.2009 8.2009 9.6716 9.6716 9.7533 9.7533 9.8408 9.8408 10.2240 10.2240 10.2974 10.2974 10.3672 10.3672 10.9930 10.9930 11.0422 11.0422 k =-0.2021 0.1083 0.2293 ( 4248 PWs) bands (ev): -3.4566 -3.4566 0.9070 0.9070 1.3790 1.3790 1.6799 1.6799 4.4016 4.4016 5.3479 5.3479 6.3269 6.3269 6.7681 6.7681 7.0897 7.0897 7.2705 7.2705 7.7346 7.7346 7.7704 7.7704 8.0304 8.0304 8.1894 8.1894 9.6684 9.6684 9.7480 9.7480 9.8268 9.8268 10.2159 10.2159 10.2979 10.2979 10.3674 10.3674 10.9139 10.9139 11.0424 11.0424 k =-0.1915 0.1026 0.2173 ( 4240 PWs) bands (ev): -3.4927 -3.4927 0.9440 0.9440 1.4553 1.4553 1.7327 1.7327 4.4586 4.4586 5.3123 5.3123 6.2470 6.2470 6.8149 6.8149 6.9911 6.9911 7.2135 7.2135 7.6952 7.6952 7.7304 7.7304 8.0530 8.0530 8.1783 8.1783 9.6672 9.6672 9.7416 9.7416 9.8153 9.8153 10.2100 10.2100 10.2984 10.2984 10.3676 10.3676 10.8307 10.8307 11.0513 11.0513 k =-0.1809 0.0969 0.2052 ( 4224 PWs) bands (ev): -3.5273 -3.5273 0.9802 0.9802 1.5328 1.5328 1.7873 1.7873 4.5155 4.5155 5.2722 5.2722 6.1606 6.1606 6.8280 6.8280 6.9015 6.9015 7.1870 7.1870 7.6550 7.6550 7.6966 7.6966 8.0789 8.0789 8.1687 8.1687 9.6675 9.6675 9.7350 9.7350 9.8060 9.8060 10.2060 10.2060 10.2987 10.2987 10.3677 10.3677 10.7448 10.7448 11.0689 11.0689 k =-0.1702 0.0912 0.1931 ( 4232 PWs) bands (ev): -3.5604 -3.5604 1.0154 1.0154 1.6114 1.6114 1.8433 1.8433 4.5719 4.5719 5.2288 5.2288 6.0705 6.0705 6.7734 6.7734 6.8407 6.8407 7.2018 7.2018 7.6160 7.6160 7.6680 7.6680 8.1048 8.1048 8.1630 8.1630 9.6679 9.6679 9.7296 9.7296 9.7983 9.7983 10.2034 10.2034 10.2988 10.2988 10.3675 10.3675 10.6578 10.6578 11.0928 11.0928 k =-0.1596 0.0855 0.1811 ( 4232 PWs) bands (ev): -3.5918 -3.5918 1.0496 1.0496 1.6907 1.6907 1.9007 1.9007 4.6275 4.6275 5.1828 5.1828 5.9781 5.9781 6.6878 6.6878 6.7826 6.7826 7.2451 7.2451 7.5795 7.5795 7.6443 7.6443 8.1211 8.1211 8.1705 8.1705 9.6664 9.6664 9.7281 9.7281 9.7917 9.7917 10.2016 10.2016 10.2984 10.2984 10.3667 10.3667 10.5714 10.5714 11.0389 11.0389 k =-0.1489 0.0798 0.1690 ( 4232 PWs) bands (ev): -3.6214 -3.6214 1.0825 1.0825 1.7705 1.7705 1.9592 1.9592 4.6819 4.6819 5.1348 5.1348 5.8843 5.8843 6.6018 6.6018 6.7147 6.7147 7.2969 7.2969 7.5461 7.5461 7.6266 7.6266 8.1217 8.1217 8.1973 8.1973 9.6614 9.6614 9.7317 9.7317 9.7859 9.7859 10.2001 10.2001 10.2970 10.2970 10.3640 10.3640 10.4889 10.4889 10.9397 10.9397 k =-0.1383 0.0741 0.1569 ( 4232 PWs) bands (ev): -3.6493 -3.6493 1.1139 1.1139 1.8503 1.8503 2.0185 2.0185 4.7347 4.7347 5.0854 5.0854 5.7899 5.7899 6.5198 6.5198 6.6428 6.6428 7.3442 7.3442 7.5162 7.5162 7.6170 7.6170 8.1167 8.1167 8.2329 8.2329 9.6534 9.6534 9.7384 9.7384 9.7814 9.7814 10.1980 10.1980 10.2916 10.2916 10.3539 10.3539 10.4199 10.4199 10.8428 10.8428 k =-0.1277 0.0684 0.1448 ( 4234 PWs) bands (ev): -3.6754 -3.6754 1.1437 1.1437 1.9297 1.9297 2.0781 2.0781 4.7855 4.7855 5.0348 5.0348 5.6959 5.6959 6.4429 6.4429 6.5709 6.5709 7.3789 7.3789 7.4902 7.4902 7.6185 7.6185 8.1114 8.1114 8.2722 8.2722 9.6436 9.6436 9.7420 9.7420 9.7816 9.7816 10.1939 10.1939 10.2692 10.2692 10.3284 10.3284 10.3880 10.3880 10.7506 10.7506 k =-0.1170 0.0627 0.1328 ( 4234 PWs) bands (ev): -3.6995 -3.6995 1.1718 1.1718 2.0082 2.0082 2.1376 2.1376 4.8335 4.8335 4.9837 4.9837 5.6029 5.6029 6.3716 6.3716 6.5013 6.5013 7.3972 7.3972 7.4680 7.4680 7.6322 7.6322 8.1072 8.1072 8.3134 8.3134 9.6333 9.6333 9.7360 9.7360 9.7904 9.7904 10.1816 10.1816 10.2215 10.2215 10.3157 10.3157 10.3799 10.3799 10.6646 10.6646 k =-0.1064 0.0570 0.1207 ( 4238 PWs) bands (ev): -3.7217 -3.7217 1.1980 1.1980 2.0852 2.0852 2.1965 2.1965 4.8768 4.8768 4.9341 4.9341 5.5121 5.5121 6.3061 6.3061 6.4355 6.4355 7.4014 7.4014 7.4496 7.4496 7.6547 7.6547 8.1046 8.1046 8.3558 8.3558 9.6229 9.6229 9.7213 9.7213 9.8048 9.8048 10.1400 10.1400 10.1928 10.1928 10.3122 10.3122 10.3759 10.3759 10.5872 10.5872 k =-0.0957 0.0513 0.1086 ( 4234 PWs) bands (ev): -3.7420 -3.7420 1.2222 1.2222 2.1599 2.1599 2.2541 2.2541 4.8738 4.8738 4.9278 4.9278 5.4245 5.4245 6.2467 6.2467 6.3746 6.3746 7.3972 7.3972 7.4342 7.4342 7.6804 7.6804 8.1038 8.1038 8.3987 8.3987 9.6129 9.6129 9.6995 9.6995 9.8210 9.8210 10.0874 10.0874 10.1749 10.1749 10.3110 10.3110 10.3715 10.3715 10.5219 10.5219 k =-0.0851 0.0456 0.0966 ( 4232 PWs) bands (ev): -3.7601 -3.7601 1.2442 1.2442 2.2316 2.2316 2.3097 2.3097 4.8251 4.8251 4.9641 4.9641 5.3412 5.3412 6.1935 6.1935 6.3191 6.3191 7.3896 7.3896 7.4211 7.4211 7.7051 7.7051 8.1048 8.1048 8.4416 8.4416 9.6030 9.6030 9.6715 9.6715 9.8371 9.8371 10.0421 10.0421 10.1511 10.1511 10.3106 10.3106 10.3651 10.3651 10.4726 10.4726 k =-0.0745 0.0399 0.0845 ( 4236 PWs) bands (ev): -3.7763 -3.7763 1.2640 1.2640 2.2991 2.2991 2.3626 2.3626 4.7759 4.7759 4.9986 4.9986 5.2634 5.2634 6.1465 6.1465 6.2697 6.2697 7.3815 7.3815 7.4095 7.4095 7.7265 7.7265 8.1072 8.1072 8.4837 8.4837 9.5926 9.5926 9.6397 9.6397 9.8522 9.8522 10.0065 10.0065 10.1185 10.1185 10.3104 10.3104 10.3559 10.3559 10.4412 10.4412 k =-0.0638 0.0342 0.0724 ( 4238 PWs) bands (ev): -3.7903 -3.7903 1.2814 1.2814 2.3614 2.3614 2.4118 2.4118 4.7289 4.7289 5.0290 5.0290 5.1925 5.1925 6.1058 6.1058 6.2266 6.2266 7.3743 7.3743 7.3994 7.3994 7.7440 7.7440 8.1107 8.1107 8.5240 8.5240 9.5780 9.5780 9.6099 9.6099 9.8658 9.8658 9.9801 9.9801 10.0787 10.0787 10.3104 10.3104 10.3458 10.3458 10.4245 10.4245 k =-0.0532 0.0285 0.0604 ( 4241 PWs) bands (ev): -3.8022 -3.8022 1.2962 1.2962 2.4169 2.4169 2.4566 2.4566 4.6855 4.6855 5.0541 5.0541 5.1306 5.1306 6.0714 6.0714 6.1900 6.1900 7.3683 7.3683 7.3909 7.3909 7.7577 7.7577 8.1148 8.1148 8.5616 8.5616 9.5519 9.5519 9.5925 9.5925 9.8774 9.8774 9.9613 9.9613 10.0361 10.0361 10.3104 10.3104 10.3376 10.3376 10.4164 10.4164 k =-0.0426 0.0228 0.0483 ( 4237 PWs) bands (ev): -3.8120 -3.8120 1.3086 1.3086 2.4644 2.4644 2.4958 2.4958 4.6473 4.6473 5.0623 5.0623 5.0902 5.0902 6.0434 6.0434 6.1600 6.1600 7.3635 7.3635 7.3841 7.3841 7.7679 7.7679 8.1188 8.1188 8.5953 8.5953 9.5208 9.5208 9.5840 9.5840 9.8866 9.8866 9.9480 9.9480 9.9956 9.9956 10.3104 10.3104 10.3319 10.3319 10.4124 10.4124 k =-0.0319 0.0171 0.0362 ( 4237 PWs) bands (ev): -3.8196 -3.8196 1.3182 1.3182 2.5022 2.5022 2.5287 2.5287 4.6155 4.6155 5.0275 5.0275 5.0984 5.0984 6.0217 6.0217 6.1367 6.1367 7.3598 7.3598 7.3790 7.3790 7.7753 7.7753 8.1225 8.1225 8.6236 8.6236 9.4928 9.4928 9.5785 9.5785 9.8931 9.8931 9.9381 9.9381 9.9620 9.9620 10.3105 10.3105 10.3284 10.3284 10.4104 10.4104 k =-0.0213 0.0114 0.0241 ( 4235 PWs) bands (ev): -3.8250 -3.8250 1.3252 1.3252 2.5294 2.5294 2.5539 2.5539 4.5917 4.5917 4.9965 4.9965 5.1096 5.1096 6.0063 6.0063 6.1201 6.1201 7.3571 7.3571 7.3755 7.3755 7.7801 7.7801 8.1255 8.1255 8.6452 8.6452 9.4711 9.4711 9.5749 9.5749 9.8962 9.8962 9.9271 9.9271 9.9421 9.9421 10.3105 10.3105 10.3264 10.3264 10.4093 10.4093 k =-0.0106 0.0057 0.0121 ( 4239 PWs) bands (ev): -3.8283 -3.8283 1.3293 1.3293 2.5457 2.5457 2.5698 2.5698 4.5769 4.5769 4.9772 4.9772 5.1167 5.1167 5.9970 5.9970 6.1101 6.1101 7.3555 7.3555 7.3735 7.3735 7.7829 7.7829 8.1273 8.1273 8.6587 8.6587 9.4575 9.4575 9.5727 9.5727 9.8949 9.8949 9.9171 9.9171 9.9362 9.9362 10.3106 10.3106 10.3253 10.3253 10.4088 10.4088 k = 0.0000 0.0000 0.0000 ( 4231 PWs) bands (ev): -3.8294 -3.8294 1.3307 1.3307 2.5512 2.5512 2.5753 2.5753 4.5718 4.5718 4.9707 4.9707 5.1191 5.1191 5.9940 5.9940 6.1068 6.1068 7.3550 7.3550 7.3729 7.3729 7.7838 7.7838 8.1280 8.1280 8.6634 8.6634 9.4529 9.4529 9.5719 9.5719 9.8930 9.8930 9.9144 9.9144 9.9348 9.9348 10.3108 10.3108 10.3251 10.3251 10.4089 10.4089 k = 0.0000 0.0000 0.0000 ( 4231 PWs) bands (ev): -3.8294 -3.8294 1.3307 1.3307 2.5512 2.5512 2.5753 2.5753 4.5718 4.5718 4.9707 4.9707 5.1191 5.1191 5.9940 5.9940 6.1068 6.1068 7.3550 7.3550 7.3729 7.3729 7.7838 7.7838 8.1280 8.1280 8.6634 8.6634 9.4529 9.4529 9.5719 9.5719 9.8930 9.8930 9.9144 9.9144 9.9348 9.9348 10.3108 10.3108 10.3251 10.3251 10.4089 10.4089 k = 0.0082 0.0153-0.0000 ( 4235 PWs) bands (ev): -3.8278 -3.8278 1.3257 1.3257 2.5503 2.5503 2.5744 2.5744 4.5735 4.5735 4.9149 4.9149 5.1815 5.1815 5.9864 5.9864 6.0959 6.0959 7.3661 7.3661 7.3852 7.3852 7.7856 7.7856 8.1294 8.1294 8.6497 8.6497 9.4609 9.4609 9.5717 9.5717 9.8956 9.8956 9.9161 9.9161 9.9353 9.9353 10.3106 10.3106 10.3252 10.3252 10.4085 10.4085 k = 0.0164 0.0306-0.0000 ( 4243 PWs) bands (ev): -3.8231 -3.8231 1.3106 1.3106 2.5475 2.5475 2.5716 2.5716 4.5784 4.5784 4.8259 4.8259 5.2894 5.2894 5.9658 5.9658 6.0645 6.0645 7.3981 7.3981 7.4208 7.4208 7.7911 7.7911 8.1332 8.1332 8.6105 8.6105 9.4832 9.4832 9.5707 9.5707 9.9029 9.9029 9.9205 9.9205 9.9373 9.9373 10.3108 10.3108 10.3258 10.3258 10.4080 10.4080 k = 0.0246 0.0459-0.0000 ( 4251 PWs) bands (ev): -3.8152 -3.8152 1.2857 1.2857 2.5430 2.5430 2.5670 2.5670 4.5865 4.5865 4.7392 4.7392 5.4031 5.4031 5.9392 5.9392 6.0164 6.0164 7.4472 7.4472 7.4759 7.4759 7.8009 7.8009 8.1394 8.1394 8.5504 8.5504 9.5152 9.5152 9.5691 9.5691 9.9147 9.9147 9.9245 9.9245 9.9436 9.9436 10.3120 10.3120 10.3274 10.3274 10.4074 10.4074 k = 0.0328 0.0612-0.0000 ( 4243 PWs) bands (ev): -3.8042 -3.8042 1.2512 1.2512 2.5364 2.5364 2.5604 2.5604 4.5978 4.5978 4.6600 4.6600 5.5057 5.5057 5.9219 5.9219 5.9561 5.9561 7.5084 7.5084 7.5456 7.5456 7.8161 7.8161 8.1483 8.1483 8.4749 8.4749 9.5522 9.5522 9.5670 9.5670 9.9260 9.9260 9.9302 9.9302 9.9558 9.9558 10.3151 10.3151 10.3302 10.3302 10.4071 10.4071 k = 0.0410 0.0765-0.0000 ( 4247 PWs) bands (ev): -3.7901 -3.7901 1.2075 1.2075 2.5277 2.5277 2.5516 2.5516 4.5891 4.5891 4.6129 4.6129 5.5694 5.5694 5.8879 5.8879 5.9434 5.9434 7.5753 7.5753 7.6248 7.6248 7.8390 7.8390 8.1593 8.1593 8.3889 8.3889 9.5633 9.5633 9.5915 9.5915 9.9261 9.9261 9.9476 9.9476 9.9720 9.9720 10.3215 10.3215 10.3350 10.3350 10.4076 10.4076 k = 0.0492 0.0918-0.0000 ( 4239 PWs) bands (ev): -3.7727 -3.7727 1.1551 1.1551 2.5168 2.5168 2.5405 2.5405 4.5281 4.5281 4.6304 4.6304 5.5737 5.5737 5.8155 5.8155 6.0266 6.0266 7.6407 7.6407 7.7085 7.7085 7.8734 7.8734 8.1713 8.1713 8.2981 8.2981 9.5596 9.5596 9.6286 9.6286 9.9256 9.9256 9.9654 9.9654 9.9898 9.9898 10.3338 10.3338 10.3430 10.3430 10.4099 10.4099 k = 0.0574 0.1071-0.0000 ( 4239 PWs) bands (ev): -3.7523 -3.7523 1.0947 1.0947 2.5035 2.5035 2.5268 2.5268 4.4763 4.4763 4.6514 4.6514 5.5376 5.5376 5.7416 5.7416 6.1546 6.1546 7.6971 7.6971 7.7897 7.7897 7.9236 7.9236 8.1707 8.1707 8.2221 8.2221 9.5552 9.5552 9.6627 9.6627 9.9249 9.9249 9.9808 9.9808 10.0067 10.0067 10.3542 10.3542 10.3549 10.3549 10.4160 10.4160 k = 0.0656 0.1224-0.0000 ( 4239 PWs) bands (ev): -3.7287 -3.7287 1.0268 1.0268 2.4874 2.4874 2.5104 2.5104 4.4338 4.4338 4.6755 4.6755 5.4846 5.4846 5.6685 5.6685 6.3052 6.3052 7.7416 7.7416 7.8519 7.8519 7.9904 7.9904 8.1143 8.1143 8.2200 8.2200 9.5500 9.5500 9.6926 9.6926 9.9243 9.9243 9.9913 9.9913 10.0202 10.0202 10.3679 10.3679 10.3868 10.3868 10.4307 10.4307 k = 0.0738 0.1377-0.0000 ( 4239 PWs) bands (ev): -3.7019 -3.7019 0.9521 0.9521 2.4685 2.4685 2.4910 2.4910 4.4002 4.4002 4.7027 4.7027 5.4261 5.4261 5.5979 5.5979 6.4679 6.4679 7.7766 7.7766 7.8505 7.8505 8.0689 8.0689 8.0979 8.0979 8.2401 8.2401 9.5441 9.5441 9.7176 9.7176 9.9240 9.9240 9.9954 9.9954 10.0280 10.0280 10.3790 10.3790 10.4324 10.4324 10.4608 10.4608 k = 0.0820 0.1530-0.0000 ( 4239 PWs) bands (ev): -3.6720 -3.6720 0.8716 0.8716 2.4465 2.4465 2.4683 2.4683 4.3754 4.3754 4.7330 4.7330 5.3675 5.3675 5.5312 5.5312 6.6383 6.6383 7.7746 7.7746 7.8064 7.8064 8.1463 8.1463 8.1553 8.1553 8.2662 8.2662 9.5376 9.5376 9.7373 9.7373 9.9241 9.9241 9.9927 9.9927 10.0291 10.0291 10.3865 10.3865 10.4920 10.4920 10.5092 10.5092 k = 0.0902 0.1683-0.0000 ( 4239 PWs) bands (ev): -3.6390 -3.6390 0.7858 0.7858 2.4212 2.4212 2.4422 2.4422 4.3589 4.3589 4.7662 4.7662 5.3115 5.3115 5.4694 5.4694 6.8139 6.8139 7.6701 7.6701 7.8340 7.8340 8.2156 8.2156 8.2414 8.2414 8.2997 8.2997 9.5304 9.5304 9.7514 9.7514 9.9250 9.9250 9.9839 9.9839 10.0237 10.0237 10.3921 10.3921 10.5652 10.5652 10.5743 10.5743 k = 0.0984 0.1836-0.0000 ( 4235 PWs) bands (ev): -3.6029 -3.6029 0.6955 0.6955 2.3925 2.3925 2.4125 2.4125 4.3502 4.3502 4.8022 4.8022 5.2598 5.2598 5.4136 5.4136 6.9931 6.9931 7.5561 7.5561 7.8612 7.8612 8.2759 8.2759 8.3273 8.3273 8.3484 8.3484 9.5226 9.5226 9.7600 9.7600 9.9269 9.9269 9.9701 9.9701 10.0126 10.0126 10.3973 10.3973 10.6510 10.6510 10.6543 10.6543 k = 0.1066 0.1989-0.0000 ( 4227 PWs) bands (ev): -3.5636 -3.5636 0.6015 0.6015 2.3601 2.3601 2.3789 2.3789 4.3489 4.3489 4.8409 4.8409 5.2136 5.2136 5.3645 5.3645 7.1745 7.1745 7.4382 7.4382 7.8890 7.8890 8.3198 8.3198 8.4099 8.4099 8.4159 8.4159 9.5142 9.5142 9.7632 9.7632 9.9301 9.9301 9.9524 9.9524 9.9970 9.9970 10.4026 10.4026 10.7463 10.7463 10.7494 10.7494 k = 0.1148 0.2142-0.0000 ( 4219 PWs) bands (ev): -3.5211 -3.5211 0.5045 0.5045 2.3241 2.3241 2.3415 2.3415 4.3546 4.3546 4.8820 4.8820 5.1736 5.1736 5.3228 5.3228 7.3184 7.3184 7.3565 7.3565 7.9182 7.9182 8.3562 8.3562 8.4850 8.4850 8.4940 8.4940 9.5054 9.5054 9.7611 9.7611 9.9314 9.9314 9.9351 9.9351 9.9781 9.9781 10.4085 10.4085 10.8508 10.8508 10.8574 10.8574 k = 0.1230 0.2295-0.0000 ( 4227 PWs) bands (ev): -3.4756 -3.4756 0.4051 0.4051 2.2843 2.2843 2.3003 2.3003 4.3669 4.3669 4.9251 4.9251 5.1404 5.1404 5.2892 5.2892 7.1978 7.1978 7.5371 7.5371 7.9499 7.9499 8.3916 8.3916 8.5570 8.5570 8.5711 8.5711 9.4958 9.4958 9.7539 9.7539 9.9081 9.9081 9.9401 9.9401 9.9585 9.9585 10.4152 10.4152 10.9654 10.9654 10.9748 10.9748 k = 0.1312 0.2448-0.0000 ( 4211 PWs) bands (ev): -3.4269 -3.4269 0.3038 0.3038 2.2409 2.2409 2.2553 2.2553 4.3853 4.3853 4.9693 4.9693 5.1144 5.1144 5.2648 5.2648 7.0772 7.0772 7.7124 7.7124 7.9866 7.9866 8.4268 8.4268 8.6263 8.6263 8.6449 8.6449 9.4860 9.4860 9.7421 9.7421 9.8830 9.8830 9.9279 9.9279 9.9574 9.9574 10.4232 10.4232 11.0891 11.0891 11.1006 11.1006 k = 0.1394 0.2601-0.0000 ( 4211 PWs) bands (ev): -3.3751 -3.3751 0.2012 0.2012 2.1939 2.1939 2.2067 2.2067 4.4095 4.4095 5.0135 5.0135 5.0956 5.0956 5.2508 5.2508 6.9569 6.9569 7.8709 7.8709 8.0383 8.0383 8.4625 8.4625 8.6924 8.6924 8.7151 8.7151 9.4757 9.4757 9.7259 9.7259 9.8564 9.8564 9.9030 9.9030 9.9712 9.9712 10.4327 10.4327 11.2208 11.2208 11.2332 11.2332 k = 0.1476 0.2754-0.0000 ( 4211 PWs) bands (ev): -3.3202 -3.3202 0.0978 0.0978 2.1434 2.1434 2.1547 2.1547 4.4391 4.4391 5.0553 5.0553 5.0841 5.0841 5.2494 5.2494 6.8375 6.8375 7.9787 7.9787 8.1368 8.1368 8.4986 8.4986 8.7552 8.7552 8.7820 8.7820 9.4651 9.4651 9.7057 9.7057 9.8288 9.8288 9.8761 9.8761 9.9910 9.9910 10.4444 10.4444 11.3592 11.3592 11.3712 11.3712 k = 0.1558 0.2907-0.0000 ( 4223 PWs) bands (ev): -3.2622 -3.2622 -0.0059 -0.0059 2.0897 2.0897 2.0996 2.0996 4.4738 4.4738 5.0799 5.0799 5.0919 5.0919 5.2634 5.2634 6.7191 6.7191 8.0354 8.0354 8.2801 8.2801 8.5349 8.5349 8.8150 8.8150 8.8456 8.8456 9.4541 9.4541 9.6818 9.6818 9.8004 9.8004 9.8480 9.8480 10.0169 10.0169 10.4594 10.4594 11.5030 11.5030 11.5129 11.5129 k = 0.1640 0.3060-0.0000 ( 4219 PWs) bands (ev): -3.2011 -3.2011 -0.1097 -0.1097 2.0329 2.0329 2.0418 2.0418 4.5135 4.5135 5.0828 5.0828 5.1214 5.1214 5.2942 5.2942 6.6023 6.6023 8.0772 8.0772 8.4293 8.4293 8.5709 8.5709 8.8719 8.8719 8.9065 8.9065 9.4430 9.4430 9.6547 9.6547 9.7716 9.7716 9.8194 9.8194 10.0496 10.0496 10.4793 10.4793 11.6509 11.6509 11.6557 11.6557 k = 0.1722 0.3213-0.0000 ( 4211 PWs) bands (ev): -3.1369 -3.1369 -0.2131 -0.2131 1.9733 1.9733 1.9818 1.9818 4.5577 4.5577 5.0927 5.0927 5.1461 5.1461 5.3393 5.3393 6.4873 6.4873 8.1154 8.1154 8.5697 8.5697 8.6060 8.6060 8.9263 8.9263 8.9651 8.9651 9.4317 9.4317 9.6248 9.6248 9.7426 9.7426 9.7905 9.7905 10.0889 10.0889 10.5067 10.5067 11.7909 11.7909 11.8028 11.8028 k = 0.1804 0.3366-0.0000 ( 4203 PWs) bands (ev): -3.0696 -3.0696 -0.3159 -0.3159 1.9112 1.9112 1.9198 1.9198 4.6064 4.6064 5.1091 5.1091 5.1700 5.1700 5.3941 5.3941 6.3745 6.3745 8.1528 8.1528 8.6396 8.6396 8.6958 8.6958 8.9783 8.9783 9.0217 9.0217 9.4203 9.4203 9.5922 9.5922 9.7138 9.7138 9.7617 9.7617 10.1331 10.1331 10.5457 10.5457 11.8851 11.8851 11.9550 11.9550 k = 0.1886 0.3519-0.0000 ( 4195 PWs) bands (ev): -2.9992 -2.9992 -0.4177 -0.4177 1.8469 1.8469 1.8563 1.8563 4.6593 4.6593 5.1318 5.1318 5.1958 5.1958 5.4550 5.4550 6.2646 6.2646 8.1902 8.1902 8.6707 8.6707 8.8042 8.8042 9.0279 9.0279 9.0765 9.0765 9.4088 9.4088 9.5574 9.5574 9.6854 9.6854 9.7332 9.7332 10.1785 10.1785 10.6019 10.6019 11.8010 11.8010 12.1069 12.1069 k = 0.1968 0.3672-0.0000 ( 4195 PWs) bands (ev): -2.9258 -2.9258 -0.5184 -0.5184 1.7810 1.7810 1.7916 1.7916 4.7161 4.7161 5.1606 5.1606 5.2250 5.2250 5.5193 5.5193 6.1586 6.1586 8.2279 8.2279 8.6980 8.6980 8.8940 8.8940 9.0752 9.0752 9.1293 9.1293 9.3974 9.3974 9.5207 9.5207 9.6575 9.6575 9.7053 9.7053 10.2200 10.2200 10.6805 10.6805 11.6014 11.6014 12.2562 12.2562 k = 0.2050 0.3825-0.0000 ( 4219 PWs) bands (ev): -2.8493 -2.8493 -0.6177 -0.6177 1.7139 1.7139 1.7258 1.7258 4.7768 4.7768 5.1950 5.1950 5.2581 5.2581 5.5841 5.5841 6.0588 6.0588 8.2657 8.2657 8.7200 8.7200 8.9659 8.9659 9.1199 9.1199 9.1798 9.1798 9.3860 9.3860 9.4828 9.4828 9.6306 9.6306 9.6782 9.6782 10.2539 10.2539 10.7842 10.7842 11.3863 11.3863 12.3999 12.3999 k = 0.2132 0.3978-0.0000 ( 4219 PWs) bands (ev): -2.7698 -2.7698 -0.7155 -0.7155 1.6459 1.6459 1.6594 1.6594 4.8413 4.8413 5.2347 5.2347 5.2950 5.2950 5.6428 5.6428 5.9713 5.9713 8.3039 8.3039 8.7345 8.7345 9.0220 9.0220 9.1618 9.1618 9.2273 9.2273 9.3749 9.3749 9.4442 9.4442 9.6051 9.6051 9.6526 9.6526 10.2799 10.2799 10.9113 10.9113 11.1737 11.1737 12.5342 12.5342 k = 0.2214 0.4131-0.0000 ( 4235 PWs) bands (ev): -2.6872 -2.6872 -0.8116 -0.8116 1.5774 1.5774 1.5925 1.5925 4.9093 4.9093 5.2795 5.2795 5.3350 5.3350 5.6765 5.6765 5.9155 5.9155 8.3424 8.3424 8.7387 8.7387 9.0648 9.0648 9.1990 9.1990 9.2708 9.2708 9.3646 9.3646 9.4063 9.4063 9.5816 9.5816 9.6290 9.6290 10.2990 10.2990 10.9703 10.9703 11.0574 11.0574 12.6538 12.6538 k = 0.2296 0.4284-0.0000 ( 4235 PWs) bands (ev): -2.6017 -2.6017 -0.9057 -0.9057 1.5088 1.5088 1.5255 1.5255 4.9808 4.9808 5.3290 5.3290 5.3760 5.3760 5.6553 5.6553 5.9233 5.9233 8.3809 8.3809 8.7288 8.7288 9.0969 9.0969 9.2283 9.2283 9.3082 9.3082 9.3568 9.3568 9.3729 9.3729 9.5609 9.5609 9.6082 9.6082 10.3128 10.3128 10.7809 10.7809 11.2174 11.2174 12.7543 12.7543 k = 0.2378 0.4437-0.0000 ( 4223 PWs) bands (ev): -2.5131 -2.5131 -0.9979 -0.9979 1.4404 1.4404 1.4586 1.4586 5.0556 5.0556 5.3828 5.3828 5.4107 5.4107 5.6005 5.6005 5.9800 5.9800 8.4195 8.4195 8.7010 8.7010 9.1202 9.1202 9.2400 9.2400 9.3275 9.3275 9.3511 9.3511 9.3631 9.3631 9.5448 9.5448 9.5921 9.5921 10.3228 10.3228 10.6106 10.6106 11.3865 11.3865 12.8347 12.8347 k = 0.2460 0.4590-0.0000 ( 4231 PWs) bands (ev): -2.4216 -2.4216 -1.0879 -1.0879 1.3723 1.3723 1.3921 1.3921 5.1336 5.1336 5.4119 5.4119 5.4407 5.4407 5.5690 5.5690 6.0558 6.0558 8.4578 8.4578 8.6501 8.6501 9.1366 9.1366 9.2246 9.2246 9.3236 9.3236 9.3497 9.3497 9.3852 9.3852 9.5356 9.5356 9.5828 9.5828 10.3299 10.3299 10.4641 10.4641 11.5605 11.5605 12.8993 12.8993 k = 0.2542 0.4743-0.0000 ( 4235 PWs) bands (ev): -2.3271 -2.3271 -1.1758 -1.1758 1.3050 1.3050 1.3261 1.3261 5.2147 5.2147 5.3573 5.3573 5.5023 5.5023 5.5935 5.5935 6.1399 6.1399 8.4957 8.4957 8.5727 8.5727 9.1474 9.1474 9.1912 9.1912 9.3147 9.3147 9.3564 9.3564 9.4033 9.4033 9.5366 9.5366 9.5838 9.5838 10.3345 10.3345 10.3454 10.3454 11.7355 11.7355 12.9536 12.9536 k = 0.2624 0.4896-0.0000 ( 4238 PWs) bands (ev): -2.2297 -2.2297 -1.2613 -1.2613 1.2385 1.2385 1.2610 1.2610 5.2795 5.2795 5.2989 5.2989 5.5674 5.5674 5.6446 5.6446 6.2286 6.2286 8.4671 8.4671 8.5330 8.5330 9.1509 9.1509 9.1542 9.1542 9.3048 9.3048 9.3592 9.3592 9.4112 9.4112 9.5492 9.5492 9.5970 9.5970 10.2559 10.2559 10.3374 10.3374 11.9082 11.9082 13.0021 13.0021 k = 0.2706 0.5049-0.0000 ( 4238 PWs) bands (ev): -2.1294 -2.1294 -1.3444 -1.3444 1.1731 1.1731 1.1969 1.1969 5.1966 5.1966 5.3860 5.3860 5.6357 5.6357 5.7051 5.7051 6.3206 6.3206 8.3347 8.3347 8.5696 8.5696 9.1083 9.1083 9.1575 9.1575 9.2948 9.2948 9.3560 9.3560 9.4102 9.4102 9.5720 9.5720 9.6208 9.6208 10.1946 10.1946 10.3386 10.3386 12.0752 12.0752 13.0474 13.0474 k = 0.2788 0.5202-0.0000 ( 4238 PWs) bands (ev): -2.0263 -2.0263 -1.4250 -1.4250 1.1090 1.1090 1.1340 1.1340 5.1133 5.1133 5.4758 5.4758 5.7069 5.7069 5.7706 5.7706 6.4149 6.4149 8.1791 8.1791 8.6050 8.6050 9.0645 9.0645 9.1586 9.1586 9.2850 9.2850 9.3492 9.3492 9.4040 9.4040 9.6014 9.6014 9.6513 9.6513 10.1579 10.1579 10.3381 10.3381 12.2332 12.2332 13.0910 13.0910 k = 0.2870 0.5355-0.0000 ( 4238 PWs) bands (ev): -1.9204 -1.9204 -1.5031 -1.5031 1.0463 1.0463 1.0724 1.0724 5.0312 5.0312 5.5684 5.5684 5.7806 5.7806 5.8396 5.8396 6.5107 6.5107 8.0054 8.0054 8.6392 8.6392 9.0204 9.0204 9.1579 9.1579 9.2754 9.2754 9.3410 9.3410 9.3958 9.3958 9.6348 9.6348 9.6857 9.6857 10.1410 10.1410 10.3362 10.3362 12.3792 12.3792 13.0840 13.0840 k = 0.2952 0.5508-0.0000 ( 4242 PWs) bands (ev): -1.8117 -1.8117 -1.5786 -1.5786 0.9852 0.9852 1.0124 1.0124 4.9511 4.9511 5.6636 5.6636 5.8566 5.8566 5.9110 5.9110 6.6071 6.6071 7.8192 7.8192 8.6716 8.6716 8.9765 8.9765 9.1560 9.1560 9.2664 9.2664 9.3331 9.3331 9.3874 9.3874 9.6702 9.6702 9.7220 9.7220 10.1393 10.1393 10.3328 10.3328 12.5101 12.5101 13.0512 13.0512 k = 0.3034 0.5661-0.0000 ( 4238 PWs) bands (ev): -1.7003 -1.7003 -1.6514 -1.6514 0.9258 0.9258 0.9539 0.9539 4.8733 4.8733 5.7613 5.7613 5.9345 5.9345 5.9842 5.9842 6.7023 6.7023 7.6260 7.6260 8.7022 8.7022 8.9329 8.9329 9.1532 9.1532 9.2583 9.2583 9.3266 9.3266 9.3800 9.3800 9.7067 9.7067 9.7593 9.7593 10.1489 10.1489 10.3279 10.3279 12.6234 12.6234 13.0101 13.0101 k = 0.3116 0.5814-0.0000 ( 4246 PWs) bands (ev): -1.7216 -1.7216 -1.5861 -1.5861 0.8681 0.8681 0.8972 0.8972 4.7980 4.7980 5.8614 5.8614 6.0140 6.0140 6.0584 6.0584 6.7917 6.7917 7.4339 7.4339 8.7304 8.7304 8.8897 8.8897 9.1496 9.1496 9.2515 9.2515 9.3221 9.3221 9.3745 9.3745 9.7437 9.7437 9.7970 9.7970 10.1664 10.1664 10.3214 10.3214 12.7174 12.7174 12.9629 12.9629 k = 0.3198 0.5967-0.0000 ( 4250 PWs) bands (ev): -1.7890 -1.7890 -1.4694 -1.4694 0.8124 0.8124 0.8423 0.8423 4.7255 4.7255 5.9638 5.9638 6.0947 6.0947 6.1326 6.1326 6.8583 6.8583 7.2625 7.2625 8.7560 8.7560 8.8477 8.8477 9.1452 9.1452 9.2465 9.2465 9.3202 9.3202 9.3712 9.3712 9.7807 9.7807 9.8346 9.8346 10.1894 10.1894 10.3133 10.3133 12.7912 12.7912 12.9114 12.9114 k = 0.3280 0.6120-0.0000 ( 4242 PWs) bands (ev): -1.8535 -1.8535 -1.3503 -1.3503 0.7587 0.7587 0.7894 0.7894 4.6558 4.6558 6.0683 6.0683 6.1763 6.1763 6.2047 6.2047 6.8393 6.8393 7.1779 7.1779 8.7786 8.7786 8.8066 8.8066 9.1399 9.1399 9.2438 9.2438 9.3213 9.3213 9.3708 9.3708 9.8177 9.8177 9.8720 9.8720 10.2160 10.2160 10.3034 10.3034 12.8449 12.8449 12.8569 12.8569 k = 0.3362 0.6273-0.0000 ( 4242 PWs) bands (ev): -1.9153 -1.9153 -1.2287 -1.2287 0.7071 0.7071 0.7385 0.7385 4.5890 4.5890 6.1748 6.1748 6.2584 6.2584 6.2690 6.2690 6.7044 6.7044 7.2169 7.2169 8.7665 8.7665 8.7983 8.7983 9.1335 9.1335 9.2441 9.2441 9.3259 9.3259 9.3735 9.3735 9.8541 9.8541 9.9089 9.9089 10.2446 10.2446 10.2917 10.2917 12.8001 12.8001 12.8791 12.8791 k = 0.3444 0.6426-0.0000 ( 4230 PWs) bands (ev): -1.9742 -1.9742 -1.1048 -1.1048 0.6576 0.6576 0.6897 0.6897 4.5252 4.5252 6.2830 6.2830 6.2979 6.2979 6.3405 6.3405 6.5583 6.5583 7.3028 7.3028 8.7279 8.7279 8.8146 8.8146 9.1259 9.1259 9.2475 9.2475 9.3343 9.3343 9.3797 9.3797 9.8900 9.8900 9.9451 9.9451 10.2736 10.2736 10.2786 10.2786 12.7415 12.7415 12.8949 12.8949 k = 0.3526 0.6579-0.0000 ( 4214 PWs) bands (ev): -2.0302 -2.0302 -0.9788 -0.9788 0.6103 0.6103 0.6431 0.6431 4.4644 4.4644 6.2042 6.2042 6.3926 6.3926 6.4227 6.4227 6.5220 6.5220 7.4017 7.4017 8.6907 8.6907 8.8278 8.8278 9.1169 9.1169 9.2540 9.2540 9.3471 9.3471 9.3898 9.3898 9.9252 9.9252 9.9806 9.9806 10.2621 10.2621 10.3038 10.3038 12.6813 12.6813 12.8939 12.8939 k = 0.3608 0.6732-0.0000 ( 4230 PWs) bands (ev): -2.0834 -2.0834 -0.8508 -0.8508 0.5654 0.5654 0.5987 0.5987 4.4066 4.4066 6.0220 6.0220 6.4972 6.4972 6.5104 6.5104 6.5700 6.5700 7.5052 7.5052 8.6549 8.6549 8.8378 8.8378 9.1066 9.1066 9.2635 9.2635 9.3644 9.3644 9.4038 9.4038 9.9595 9.9595 10.0150 10.0150 10.2441 10.2441 10.3323 10.3323 12.6193 12.6193 12.8780 12.8780 k = 0.3690 0.6885-0.0000 ( 4234 PWs) bands (ev): -2.1335 -2.1335 -0.7210 -0.7210 0.5227 0.5227 0.5566 0.5566 4.3520 4.3520 5.8206 5.8206 6.5798 6.5798 6.6200 6.6200 6.6354 6.6354 7.6106 7.6106 8.6206 8.6206 8.8451 8.8451 9.0952 9.0952 9.2757 9.2757 9.3870 9.3870 9.4223 9.4223 9.9928 9.9928 10.0484 10.0484 10.2239 10.2239 10.3593 10.3593 12.5552 12.5552 12.8494 12.8494 k = 0.3772 0.7038-0.0000 ( 4234 PWs) bands (ev): -2.1808 -2.1808 -0.5896 -0.5896 0.4825 0.4825 0.5169 0.5169 4.3006 4.3006 5.6153 5.6153 6.6573 6.6573 6.7040 6.7040 6.7338 6.7338 7.7164 7.7164 8.5882 8.5882 8.8498 8.8498 9.0827 9.0827 9.2902 9.2902 9.4150 9.4150 9.4455 9.4455 10.0252 10.0252 10.0804 10.0804 10.2016 10.2016 10.3842 10.3842 12.4884 12.4884 12.8100 12.8100 k = 0.3854 0.7191-0.0000 ( 4250 PWs) bands (ev): -2.2250 -2.2250 -0.4570 -0.4570 0.4447 0.4447 0.4795 0.4795 4.2523 4.2523 5.4104 5.4104 6.7319 6.7319 6.7720 6.7720 6.8488 6.8488 7.8217 7.8217 8.5576 8.5576 8.8523 8.8523 9.0692 9.0692 9.3063 9.3063 9.4488 9.4488 9.4737 9.4737 10.0563 10.0563 10.1100 10.1100 10.1779 10.1779 10.4065 10.4065 12.4180 12.4180 12.7602 12.7602 k = 0.3936 0.7344-0.0000 ( 4250 PWs) bands (ev): -2.2663 -2.2663 -0.3234 -0.3234 0.4094 0.4094 0.4446 0.4446 4.2072 4.2072 5.2077 5.2077 6.8033 6.8033 6.8378 6.8378 6.9646 6.9646 7.9258 7.9258 8.5291 8.5291 8.8528 8.8528 9.0546 9.0546 9.3235 9.3235 9.4887 9.4887 9.5072 9.5072 10.0864 10.0864 10.1301 10.1301 10.1605 10.1605 10.4258 10.4258 12.3427 12.3427 12.6863 12.6863 k = 0.3936 0.7344-0.0000 ( 4250 PWs) bands (ev): -2.2663 -2.2663 -0.3234 -0.3234 0.4094 0.4094 0.4446 0.4446 4.2072 4.2072 5.2077 5.2077 6.8033 6.8033 6.8378 6.8378 6.9646 6.9646 7.9258 7.9258 8.5291 8.5291 8.8528 8.8528 9.0546 9.0546 9.3235 9.3235 9.4887 9.4887 9.5072 9.5072 10.0864 10.0864 10.1301 10.1301 10.1605 10.1605 10.4258 10.4258 12.3427 12.3427 12.6863 12.6863 k = 0.3899 0.7274 0.0149 ( 4248 PWs) bands (ev): -2.2492 -2.2492 -0.3844 -0.3844 0.4258 0.4258 0.4622 0.4622 4.2307 4.2307 5.3014 5.3014 6.7382 6.7382 6.7963 6.7963 6.9515 6.9515 7.8781 7.8781 8.5417 8.5417 8.8514 8.8514 9.0599 9.0599 9.3080 9.3080 9.4766 9.4766 9.4969 9.4969 10.0725 10.0725 10.1234 10.1234 10.1674 10.1674 10.4169 10.4169 12.3740 12.3740 12.7155 12.7155 k = 0.3861 0.7203 0.0299 ( 4246 PWs) bands (ev): -2.2346 -2.2346 -0.4439 -0.4439 0.4422 0.4422 0.4853 0.4853 4.2608 4.2608 5.3968 5.3968 6.6204 6.6204 6.7631 6.7631 6.9734 6.9734 7.8320 7.8320 8.5545 8.5545 8.8468 8.8468 9.0617 9.0617 9.2808 9.2808 9.4766 9.4766 9.4993 9.4993 10.0584 10.0584 10.1114 10.1114 10.1801 10.1801 10.4066 10.4066 12.3947 12.3947 12.7200 12.7200 k = 0.3823 0.7133 0.0448 ( 4252 PWs) bands (ev): -2.2225 -2.2225 -0.5017 -0.5017 0.4564 0.4564 0.5158 0.5158 4.2976 4.2976 5.4935 5.4935 6.4869 6.4869 6.7336 6.7336 6.9976 6.9976 7.7906 7.7906 8.5674 8.5674 8.8386 8.8386 9.0600 9.0600 9.2484 9.2484 9.4845 9.4845 9.5115 9.5115 10.0440 10.0440 10.0979 10.0979 10.1947 10.1947 10.3954 10.3954 12.4021 12.4021 12.7078 12.7078 k = 0.3785 0.7062 0.0597 ( 4254 PWs) bands (ev): -2.2126 -2.2126 -0.5579 -0.5579 0.4680 0.4680 0.5541 0.5541 4.3407 4.3407 5.5904 5.5904 6.3473 6.3473 6.7057 6.7057 7.0168 7.0168 7.7566 7.7566 8.5802 8.5802 8.8264 8.8264 9.0548 9.0548 9.2155 9.2155 9.4986 9.4986 9.5294 9.5294 10.0296 10.0296 10.0839 10.0839 10.2098 10.2098 10.3836 10.3836 12.3915 12.3915 12.6852 12.6852 k = 0.3747 0.6992 0.0746 ( 4254 PWs) bands (ev): -2.2047 -2.2047 -0.6124 -0.6124 0.4773 0.4773 0.5995 0.5995 4.3900 4.3900 5.6851 5.6851 6.2064 6.2064 6.6791 6.6791 7.0280 7.0280 7.7323 7.7323 8.5931 8.5931 8.8098 8.8098 9.0461 9.0461 9.1846 9.1846 9.5177 9.5177 9.5504 9.5504 10.0154 10.0154 10.0698 10.0698 10.2248 10.2248 10.3720 10.3720 12.3573 12.3573 12.6611 12.6611 k = 0.3710 0.6921 0.0896 ( 4248 PWs) bands (ev): -2.1987 -2.1987 -0.6651 -0.6651 0.4849 0.4849 0.6513 0.6513 4.4452 4.4452 5.7685 5.7685 6.0747 6.0747 6.6540 6.6540 7.0299 7.0299 7.7191 7.7191 8.6059 8.6059 8.7886 8.7886 9.0339 9.0339 9.1573 9.1573 9.5406 9.5406 9.5732 9.5732 10.0012 10.0012 10.0558 10.0558 10.2387 10.2387 10.3616 10.3616 12.2984 12.2984 12.6422 12.6422 k = 0.3672 0.6851 0.1045 ( 4250 PWs) bands (ev): -2.1943 -2.1943 -0.7159 -0.7159 0.4912 0.4912 0.7088 0.7088 4.5059 4.5059 5.7903 5.7903 6.0033 6.0033 6.6307 6.6307 7.0225 7.0225 7.7173 7.7173 8.6184 8.6184 8.7626 8.7626 9.0185 9.0185 9.1337 9.1337 9.5657 9.5657 9.5969 9.5969 9.9873 9.9873 10.0420 10.0420 10.2503 10.2503 10.3542 10.3542 12.2197 12.2197 12.6291 12.6291 k = 0.3634 0.6780 0.1194 ( 4251 PWs) bands (ev): -2.1913 -2.1913 -0.7650 -0.7650 0.4964 0.4964 0.7714 0.7714 4.5717 4.5717 5.6918 5.6918 6.0513 6.0513 6.6094 6.6094 7.0070 7.0070 7.7259 7.7259 8.6305 8.6305 8.7324 8.7324 9.0005 9.0005 9.1134 9.1134 9.5916 9.5916 9.6213 9.6213 9.9737 9.9737 10.0286 10.0286 10.2575 10.2575 10.3521 10.3521 12.1287 12.1287 12.6194 12.6194 k = 0.3596 0.6709 0.1344 ( 4247 PWs) bands (ev): -2.1892 -2.1892 -0.8122 -0.8122 0.5008 0.5008 0.8384 0.8384 4.6421 4.6421 5.5528 5.5528 6.1391 6.1391 6.5908 6.5908 6.9853 6.9853 7.7431 7.7431 8.6414 8.6414 8.6991 8.6991 8.9805 8.9805 9.0956 9.0956 9.6167 9.6167 9.6461 9.6461 9.9604 9.9604 10.0157 10.0157 10.2588 10.2588 10.3572 10.3572 12.0319 12.0319 12.6110 12.6110 k = 0.3558 0.6639 0.1493 ( 4249 PWs) bands (ev): -2.1880 -2.1880 -0.8575 -0.8575 0.5045 0.5045 0.9091 0.9091 4.7165 4.7165 5.4071 5.4071 6.2322 6.2322 6.5762 6.5762 6.9599 6.9599 7.7667 7.7667 8.6442 8.6442 8.6702 8.6702 8.9587 8.9587 9.0796 9.0796 9.6396 9.6396 9.6711 9.6711 9.9475 9.9475 10.0037 10.0037 10.2548 10.2548 10.3690 10.3690 11.9345 11.9345 12.6024 12.6024 k = 0.3521 0.6568 0.1642 ( 4247 PWs) bands (ev): -2.1872 -2.1872 -0.9011 -0.9011 0.5079 0.5079 0.9828 0.9828 4.7937 4.7937 5.2622 5.2622 6.3208 6.3208 6.5683 6.5683 6.9334 6.9334 7.7948 7.7948 8.6139 8.6139 8.6712 8.6712 8.9353 8.9353 9.0648 9.0648 9.6590 9.6590 9.6961 9.6961 9.9349 9.9349 9.9926 9.9926 10.2479 10.2479 10.3851 10.3851 11.8403 11.8403 12.5925 12.5925 k = 0.3483 0.6498 0.1791 ( 4253 PWs) bands (ev): -2.1867 -2.1867 -0.9429 -0.9429 0.5110 0.5110 1.0586 1.0586 4.8704 4.8704 5.1236 5.1236 6.3941 6.3941 6.5743 6.5743 6.9091 6.9091 7.8259 7.8259 8.5725 8.5725 8.6806 8.6806 8.9102 8.9102 9.0510 9.0510 9.6739 9.6739 9.7209 9.7209 9.9226 9.9226 9.9828 9.9828 10.2399 10.2399 10.4034 10.4034 11.7526 11.7526 12.5798 12.5798 k = 0.3445 0.6427 0.1941 ( 4253 PWs) bands (ev): -2.1861 -2.1861 -0.9829 -0.9829 0.5142 0.5142 1.1356 1.1356 4.9145 4.9145 5.0245 5.0245 6.4376 6.4376 6.6033 6.6033 6.8922 6.8922 7.8587 7.8587 8.5286 8.5286 8.6903 8.6903 8.8835 8.8835 9.0381 9.0381 9.6837 9.6837 9.7454 9.7454 9.9103 9.9103 9.9746 9.9746 10.2320 10.2320 10.4219 10.4219 11.6743 11.6743 12.5612 12.5612 k = 0.3407 0.6357 0.2090 ( 4255 PWs) bands (ev): -2.1853 -2.1853 -1.0211 -1.0211 0.5176 0.5176 1.2128 1.2128 4.8227 4.8227 5.0688 5.0688 6.4529 6.4529 6.6439 6.6439 6.8925 6.8925 7.8923 7.8923 8.4834 8.4834 8.6993 8.6993 8.8553 8.8553 9.0262 9.0262 9.6882 9.6882 9.7693 9.7693 9.8978 9.8978 9.9685 9.9685 10.2245 10.2245 10.4386 10.4386 11.6082 11.6082 12.5295 12.5295 k = 0.3369 0.6286 0.2239 ( 4251 PWs) bands (ev): -2.1841 -2.1841 -1.0577 -1.0577 0.5213 0.5213 1.2888 1.2888 4.7013 4.7013 5.1512 5.1512 6.4561 6.4561 6.6681 6.6681 6.9215 6.9215 7.9259 7.9259 8.4375 8.4375 8.7072 8.7072 8.8264 8.8264 9.0154 9.0154 9.6876 9.6876 9.7922 9.7922 9.8847 9.8847 9.9651 9.9651 10.2175 10.2175 10.4518 10.4518 11.5564 11.5564 12.4737 12.4737 k = 0.3332 0.6216 0.2389 ( 4253 PWs) bands (ev): -2.1821 -2.1821 -1.0927 -1.0927 0.5256 0.5256 1.3623 1.3623 4.5847 4.5847 5.2377 5.2377 6.4565 6.4565 6.6685 6.6685 6.9766 6.9766 7.9594 7.9594 8.3914 8.3914 8.7136 8.7136 8.7975 8.7975 9.0057 9.0057 9.6824 9.6824 9.8136 9.8136 9.8707 9.8707 9.9649 9.9649 10.2108 10.2108 10.4600 10.4600 11.5206 11.5206 12.3948 12.3948 k = 0.3294 0.6145 0.2538 ( 4251 PWs) bands (ev): -2.1794 -2.1794 -1.1262 -1.1262 0.5305 0.5305 1.4316 1.4316 4.4776 4.4776 5.3241 5.3241 6.4577 6.4577 6.6553 6.6553 7.0424 7.0424 7.9928 7.9928 8.3455 8.3455 8.7181 8.7181 8.7699 8.7699 8.9975 8.9975 9.6733 9.6733 9.8326 9.8326 9.8564 9.8564 9.9685 9.9685 10.2039 10.2039 10.4621 10.4621 11.5012 11.5012 12.3042 12.3042 k = 0.3256 0.6075 0.2687 ( 4249 PWs) bands (ev): -2.1756 -2.1756 -1.1581 -1.1581 0.5363 0.5363 1.4949 1.4949 4.3827 4.3827 5.4084 5.4084 6.4609 6.4609 6.6380 6.6380 7.1069 7.1069 8.0265 8.0265 8.3005 8.3005 8.7197 8.7197 8.7454 8.7454 8.9910 8.9910 9.6608 9.6608 9.8369 9.8369 9.8535 9.8535 9.9766 9.9766 10.1966 10.1966 10.4583 10.4583 11.4973 11.4973 12.2089 12.2089 k = 0.3218 0.6004 0.2836 ( 4251 PWs) bands (ev): -2.1706 -2.1706 -1.1887 -1.1887 0.5429 0.5429 1.5503 1.5503 4.3023 4.3023 5.4887 5.4887 6.4658 6.4658 6.6225 6.6225 7.1623 7.1623 8.0610 8.0610 8.2576 8.2576 8.7148 8.7148 8.7287 8.7287 8.9865 8.9865 9.6457 9.6457 9.8213 9.8213 9.8671 9.8671 9.9895 9.9895 10.1883 10.1883 10.4496 10.4496 11.5065 11.5065 12.1123 12.1123 k = 0.3180 0.5934 0.2986 ( 4255 PWs) bands (ev): -2.1643 -2.1643 -1.2181 -1.2181 0.5507 0.5507 1.5958 1.5958 4.2385 4.2385 5.5630 5.5630 6.4698 6.4698 6.6145 6.6145 7.2033 7.2033 8.0943 8.0943 8.2208 8.2208 8.7018 8.7018 8.7224 8.7224 8.9841 8.9841 9.6284 9.6284 9.8037 9.8037 9.8799 9.8799 10.0069 10.0069 10.1789 10.1789 10.4377 10.4377 11.5251 11.5251 12.0161 12.0161 k = 0.3143 0.5863 0.3135 ( 4258 PWs) bands (ev): -2.1567 -2.1567 -1.2463 -1.2463 0.5596 0.5596 1.6293 1.6293 4.1935 4.1935 5.6295 5.6295 6.4686 6.4686 6.6209 6.6209 7.2261 7.2261 8.1112 8.1112 8.2074 8.2074 8.6908 8.6908 8.7167 8.7167 8.9840 8.9840 9.6093 9.6093 9.7851 9.7851 9.8916 9.8916 10.0282 10.0282 10.1684 10.1684 10.4248 10.4248 11.5488 11.5488 11.9215 11.9215 k = 0.3105 0.5793 0.3284 ( 4250 PWs) bands (ev): -2.1475 -2.1475 -1.2735 -1.2735 0.5698 0.5698 1.6496 1.6496 4.1688 4.1688 5.6867 5.6867 6.4592 6.4592 6.6455 6.6455 7.2289 7.2289 8.0910 8.0910 8.2392 8.2392 8.6846 8.6846 8.7092 8.7092 8.9861 8.9861 9.5890 9.5890 9.7657 9.7657 9.9029 9.9029 10.0523 10.0523 10.1574 10.1574 10.4127 10.4127 11.5725 11.5725 11.8300 11.8300 k = 0.3067 0.5722 0.3434 ( 4251 PWs) bands (ev): -2.1366 -2.1366 -1.2999 -1.2999 0.5814 0.5814 1.6557 1.6557 4.1653 4.1653 5.7337 5.7337 6.4435 6.4435 6.6871 6.6871 7.2119 7.2119 8.0542 8.0542 8.2954 8.2954 8.6820 8.6820 8.7006 8.7006 8.9903 8.9903 9.5678 9.5678 9.7453 9.7453 9.9145 9.9145 10.0781 10.0781 10.1470 10.1470 10.4029 10.4029 11.5893 11.5893 11.7445 11.7445 k = 0.3029 0.5652 0.3583 ( 4247 PWs) bands (ev): -2.1241 -2.1241 -1.3256 -1.3256 0.5943 0.5943 1.6476 1.6476 4.1833 4.1833 5.7702 5.7702 6.4240 6.4240 6.7418 6.7418 7.1776 7.1776 8.0140 8.0140 8.3621 8.3621 8.6780 8.6780 8.6950 8.6950 8.9965 8.9965 9.5460 9.5460 9.7238 9.7238 9.9267 9.9267 10.1011 10.1011 10.1421 10.1421 10.3965 10.3965 11.5833 11.5833 11.6778 11.6778 k = 0.2991 0.5581 0.3732 ( 4247 PWs) bands (ev): -2.1098 -2.1098 -1.3508 -1.3508 0.6088 0.6088 1.6261 1.6261 4.2220 4.2220 5.7968 5.7968 6.4028 6.4028 6.8052 6.8052 7.1298 7.1298 7.9733 7.9733 8.4342 8.4342 8.6675 8.6675 8.6971 8.6971 9.0044 9.0044 9.5238 9.5238 9.7011 9.7011 9.9398 9.9398 10.1077 10.1077 10.1569 10.1569 10.3943 10.3943 11.5308 11.5308 11.6509 11.6509 k = 0.2954 0.5511 0.3881 ( 4252 PWs) bands (ev): -2.0937 -2.0937 -1.3757 -1.3757 0.6248 0.6248 1.5928 1.5928 4.2800 4.2800 5.8146 5.8146 6.3806 6.3806 6.8694 6.8694 7.0763 7.0763 7.9332 7.9332 8.5082 8.5082 8.6539 8.6539 8.7027 8.7027 9.0136 9.0136 9.5014 9.5014 9.6771 9.6771 9.9538 9.9538 10.1024 10.1024 10.1881 10.1881 10.3970 10.3970 11.4562 11.4562 11.6381 11.6381 k = 0.2916 0.5440 0.4031 ( 4257 PWs) bands (ev): -2.0756 -2.0756 -1.4006 -1.4006 0.6424 0.6424 1.5496 1.5496 4.3554 4.3554 5.8248 5.8248 6.3580 6.3580 6.9052 6.9052 7.0464 7.0464 7.8943 7.8943 8.5784 8.5784 8.6430 8.6430 8.7090 8.7090 9.0241 9.0241 9.4790 9.4790 9.6518 9.6518 9.9684 9.9684 10.0961 10.0961 10.2253 10.2253 10.4055 10.4055 11.3792 11.3792 11.6194 11.6194 k = 0.2878 0.5369 0.4180 ( 4256 PWs) bands (ev): -2.0556 -2.0556 -1.4256 -1.4256 0.6616 0.6616 1.4987 1.4987 4.4461 4.4461 5.8285 5.8285 6.3350 6.3350 6.8651 6.8651 7.0875 7.0875 7.8570 7.8570 8.6086 8.6086 8.6684 8.6684 8.7164 8.7164 9.0357 9.0357 9.4564 9.4564 9.6254 9.6254 9.9837 9.9837 10.0913 10.0913 10.2666 10.2666 10.4203 10.4203 11.3041 11.3041 11.5913 11.5913 k = 0.2840 0.5299 0.4329 ( 4256 PWs) bands (ev): -2.0335 -2.0335 -1.4511 -1.4511 0.6824 0.6824 1.4423 1.4423 4.5500 4.5500 5.8269 5.8269 6.3116 6.3116 6.7877 6.7877 7.1603 7.1603 7.8216 7.8216 8.5979 8.5979 8.7053 8.7053 8.7486 8.7486 9.0482 9.0482 9.4339 9.4339 9.5981 9.5981 9.9990 9.9990 10.0882 10.0882 10.3116 10.3116 10.4424 10.4424 11.2321 11.2321 11.5536 11.5536 k = 0.2802 0.5228 0.4479 ( 4252 PWs) bands (ev): -2.0095 -2.0095 -1.4773 -1.4773 0.7050 0.7050 1.3825 1.3825 4.6650 4.6650 5.8206 5.8206 6.2878 6.2878 6.6993 6.6993 7.2383 7.2383 7.7885 7.7885 8.5841 8.5841 8.7082 8.7082 8.8126 8.8126 9.0615 9.0615 9.4111 9.4111 9.5701 9.5701 10.0143 10.0143 10.0867 10.0867 10.3605 10.3605 10.4723 10.4723 11.1639 11.1639 11.5072 11.5072 k = 0.2765 0.5158 0.4628 ( 4255 PWs) bands (ev): -1.9834 -1.9834 -1.5045 -1.5045 0.7292 0.7292 1.3210 1.3210 4.7892 4.7892 5.8103 5.8103 6.2634 6.2634 6.6061 6.6061 7.3147 7.3147 7.7578 7.7578 8.5712 8.5712 8.7040 8.7040 8.8772 8.8772 9.0756 9.0756 9.3882 9.3882 9.5415 9.5415 10.0288 10.0288 10.0863 10.0863 10.4132 10.4132 10.5103 10.5103 11.0999 11.0999 11.4532 11.4532 k = 0.2727 0.5087 0.4777 ( 4249 PWs) bands (ev): -1.9551 -1.9551 -1.5329 -1.5329 0.7552 0.7552 1.2595 1.2595 4.9209 4.9209 5.7965 5.7965 6.2382 6.2382 6.5108 6.5108 7.3862 7.3862 7.7298 7.7298 8.5607 8.5607 8.6956 8.6956 8.9384 8.9384 9.0904 9.0904 9.3654 9.3654 9.5127 9.5127 10.0423 10.0423 10.0867 10.0867 10.4694 10.4694 10.5561 10.5561 11.0406 11.0406 11.3929 11.3929 k = 0.2689 0.5017 0.4927 ( 4243 PWs) bands (ev): -1.9248 -1.9248 -1.5628 -1.5628 0.7828 0.7828 1.1994 1.1994 5.0581 5.0581 5.7796 5.7796 6.2119 6.2119 6.4152 6.4152 7.4507 7.4507 7.7047 7.7047 8.5537 8.5537 8.6836 8.6836 8.9952 8.9952 9.1061 9.1061 9.3429 9.3429 9.4836 9.4836 10.0543 10.0543 10.0875 10.0875 10.5284 10.5284 10.6091 10.6091 10.9866 10.9866 11.3276 11.3276 k = 0.2651 0.4946 0.5076 ( 4247 PWs) bands (ev): -1.8924 -1.8924 -1.5945 -1.5945 0.8121 0.8121 1.1418 1.1418 5.1988 5.1988 5.7598 5.7598 6.1840 6.1840 6.3217 6.3217 7.5064 7.5064 7.6826 7.6826 8.5508 8.5508 8.6685 8.6685 9.0461 9.0461 9.1230 9.1230 9.3216 9.3216 9.4540 9.4540 10.0643 10.0643 10.0886 10.0886 10.5886 10.5886 10.6679 10.6679 10.9386 10.9386 11.2585 11.2585 k = 0.2613 0.4876 0.5225 ( 4245 PWs) bands (ev): -1.8578 -1.8578 -1.6282 -1.6282 0.8431 0.8431 1.0877 1.0877 5.3398 5.3398 5.7374 5.7374 6.1535 6.1535 6.2336 6.2336 7.5519 7.5519 7.6636 7.6636 8.5530 8.5530 8.6511 8.6511 9.0890 9.0890 9.1413 9.1413 9.3039 9.3039 9.4239 9.4239 10.0721 10.0721 10.0896 10.0896 10.6478 10.6478 10.7295 10.7295 10.8986 10.8986 11.1868 11.1868 k = 0.2576 0.4805 0.5374 ( 4240 PWs) bands (ev): -1.8211 -1.8211 -1.6642 -1.6642 0.8757 0.8757 1.0378 1.0378 5.4753 5.4753 5.7126 5.7126 6.1174 6.1174 6.1596 6.1596 7.5866 7.5866 7.6479 7.6479 8.5604 8.5604 8.6322 8.6322 9.1210 9.1210 9.1589 9.1589 9.2946 9.2946 9.3931 9.3931 10.0781 10.0781 10.0903 10.0903 10.7022 10.7022 10.7836 10.7836 10.8762 10.8762 11.1137 11.1137 k = 0.2538 0.4735 0.5524 ( 4240 PWs) bands (ev): -1.7822 -1.7822 -1.7025 -1.7025 0.9099 0.9099 0.9930 0.9930 5.5916 5.5916 5.6856 5.6856 6.0783 6.0783 6.1098 6.1098 7.6100 7.6100 7.6354 7.6354 8.5731 8.5731 8.6125 8.6125 9.1437 9.1437 9.1661 9.1661 9.3019 9.3019 9.3616 9.3616 10.0828 10.0828 10.0895 10.0895 10.7468 10.7468 10.7955 10.7955 10.9045 10.9045 11.0406 11.0406 k = 0.2500 0.4664 0.5673 ( 4248 PWs) bands (ev): -1.7444 -1.7444 -1.7400 -1.7400 0.9457 0.9457 0.9536 0.9536 5.6564 5.6564 5.6586 5.6586 6.0717 6.0717 6.0790 6.0790 7.6226 7.6226 7.6263 7.6263 8.5905 8.5905 8.5928 8.5928 9.1573 9.1573 9.1610 9.1610 9.3265 9.3265 9.3304 9.3304 10.0863 10.0863 10.0872 10.0872 10.7758 10.7758 10.7790 10.7790 10.9670 10.9670 10.9709 10.9709 k = 0.2500 0.4664 0.5673 ( 4248 PWs) bands (ev): -1.7444 -1.7444 -1.7400 -1.7400 0.9457 0.9457 0.9536 0.9536 5.6564 5.6564 5.6586 5.6586 6.0717 6.0717 6.0790 6.0790 7.6226 7.6226 7.6263 7.6263 8.5905 8.5905 8.5928 8.5928 9.1573 9.1573 9.1610 9.1610 9.3265 9.3265 9.3304 9.3304 10.0863 10.0863 10.0872 10.0872 10.7758 10.7758 10.7790 10.7790 10.9670 10.9670 10.9709 10.9709 k = 0.2396 0.4720 0.5555 ( 4242 PWs) bands (ev): -1.7449 -1.7449 -1.7405 -1.7405 0.9478 0.9478 0.9557 0.9557 5.6231 5.6231 5.6428 5.6428 6.0883 6.0883 6.1101 6.1101 7.6205 7.6205 7.6246 7.6246 8.5921 8.5921 8.5944 8.5944 9.1518 9.1518 9.1611 9.1611 9.3260 9.3260 9.3374 9.3374 10.0827 10.0827 10.0893 10.0893 10.7715 10.7715 10.7748 10.7748 10.9604 10.9604 10.9746 10.9746 k = 0.2292 0.4776 0.5437 ( 4244 PWs) bands (ev): -1.7464 -1.7464 -1.7420 -1.7420 0.9540 0.9540 0.9620 0.9620 5.5555 5.5555 5.5862 5.5862 6.1424 6.1424 6.1758 6.1758 7.6144 7.6144 7.6193 7.6193 8.5967 8.5967 8.5992 8.5992 9.1408 9.1408 9.1567 9.1567 9.3310 9.3310 9.3510 9.3510 10.0772 10.0772 10.0903 10.0903 10.7593 10.7593 10.7626 10.7626 10.9503 10.9503 10.9769 10.9769 k = 0.2188 0.4832 0.5318 ( 4248 PWs) bands (ev): -1.7488 -1.7488 -1.7444 -1.7444 0.9643 0.9643 0.9724 0.9724 5.4714 5.4714 5.5069 5.5069 6.2178 6.2178 6.2566 6.2566 7.6048 7.6048 7.6108 7.6108 8.6042 8.6042 8.6069 8.6069 9.1271 9.1271 9.1475 9.1475 9.3417 9.3417 9.3682 9.3682 10.0702 10.0702 10.0896 10.0896 10.7402 10.7402 10.7434 10.7434 10.9390 10.9390 10.9765 10.9765 k = 0.2083 0.4888 0.5200 ( 4248 PWs) bands (ev): -1.7520 -1.7520 -1.7477 -1.7477 0.9786 0.9786 0.9868 0.9868 5.3794 5.3794 5.4167 5.4167 6.3024 6.3024 6.3437 6.3437 7.5922 7.5922 7.5997 7.5997 8.6142 8.6142 8.6172 8.6172 9.1119 9.1119 9.1349 9.1349 9.3568 9.3568 9.3877 9.3877 10.0620 10.0620 10.0874 10.0874 10.7151 10.7151 10.7194 10.7194 10.9273 10.9273 10.9738 10.9738 k = 0.1979 0.4943 0.5082 ( 4254 PWs) bands (ev): -1.7561 -1.7561 -1.7518 -1.7518 0.9967 0.9967 1.0051 1.0051 5.2835 5.2835 5.3212 5.3212 6.3908 6.3908 6.4330 6.4330 7.5774 7.5774 7.5865 7.5865 8.6263 8.6263 8.6295 8.6295 9.0960 9.0960 9.1204 9.1204 9.3746 9.3746 9.4087 9.4087 10.0524 10.0524 10.0836 10.0836 10.6856 10.6856 10.6926 10.6926 10.9153 10.9153 10.9694 10.9694 k = 0.1875 0.4999 0.4964 ( 4250 PWs) bands (ev): -1.7609 -1.7609 -1.7566 -1.7566 1.0184 1.0184 1.0270 1.0270 5.1859 5.1859 5.2233 5.2233 6.4800 6.4800 6.5220 6.5220 7.5612 7.5612 7.5723 7.5723 8.6400 8.6400 8.6434 8.6434 9.0799 9.0799 9.1048 9.1048 9.3941 9.3941 9.4305 9.4305 10.0419 10.0419 10.0783 10.0783 10.6537 10.6537 10.6642 10.6642 10.9029 10.9029 10.9634 10.9634 k = 0.1771 0.5055 0.4846 ( 4250 PWs) bands (ev): -1.7664 -1.7664 -1.7621 -1.7621 1.0435 1.0435 1.0523 1.0523 5.0877 5.0877 5.1243 5.1243 6.5683 6.5683 6.6092 6.6092 7.5446 7.5446 7.5580 7.5580 8.6549 8.6549 8.6583 8.6583 9.0639 9.0639 9.0888 9.0888 9.4146 9.4146 9.4526 9.4526 10.0305 10.0305 10.0716 10.0716 10.6210 10.6210 10.6351 10.6351 10.8902 10.8902 10.9562 10.9562 k = 0.1667 0.5111 0.4727 ( 4248 PWs) bands (ev): -1.7723 -1.7723 -1.7681 -1.7681 1.0717 1.0717 1.0807 1.0807 4.9898 4.9898 5.0254 5.0254 6.6543 6.6543 6.6933 6.6933 7.5287 7.5287 7.5448 7.5448 8.6704 8.6704 8.6738 8.6738 9.0481 9.0481 9.0727 9.0727 9.4353 9.4353 9.4746 9.4746 10.0184 10.0184 10.0636 10.0636 10.5886 10.5886 10.6062 10.6062 10.8771 10.8771 10.9476 10.9476 k = 0.1562 0.5167 0.4609 ( 4246 PWs) bands (ev): -1.7787 -1.7787 -1.7745 -1.7745 1.1027 1.1027 1.1118 1.1118 4.8929 4.8929 4.9272 4.9272 6.7368 6.7368 6.7729 6.7729 7.5147 7.5147 7.5341 7.5341 8.6861 8.6861 8.6894 8.6894 9.0327 9.0327 9.0568 9.0568 9.4559 9.4559 9.4959 9.4959 10.0061 10.0061 10.0546 10.0546 10.5573 10.5573 10.5779 10.5779 10.8635 10.8635 10.9379 10.9379 k = 0.1458 0.5223 0.4491 ( 4250 PWs) bands (ev): -1.7853 -1.7853 -1.7812 -1.7812 1.1360 1.1360 1.1454 1.1454 4.7976 4.7976 4.8305 4.8305 6.8141 6.8141 6.8464 6.8464 7.5043 7.5043 7.5276 7.5276 8.7017 8.7017 8.7047 8.7047 9.0177 9.0177 9.0412 9.0412 9.4758 9.4758 9.5162 9.5162 9.9939 9.9939 10.0448 10.0448 10.5275 10.5275 10.5506 10.5506 10.8497 10.8497 10.9269 10.9269 k = 0.1354 0.5278 0.4373 ( 4244 PWs) bands (ev): -1.7921 -1.7921 -1.7880 -1.7880 1.1714 1.1714 1.1809 1.1809 4.7044 4.7044 4.7358 4.7358 6.8846 6.8846 6.9120 6.9120 7.4992 7.4992 7.5271 7.5271 8.7168 8.7168 8.7195 8.7195 9.0032 9.0032 9.0260 9.0260 9.4946 9.4946 9.5351 9.5351 9.9825 9.9825 10.0349 10.0349 10.4994 10.4994 10.5245 10.5245 10.8356 10.8356 10.9149 10.9149 k = 0.1250 0.5334 0.4255 ( 4240 PWs) bands (ev): -1.7990 -1.7990 -1.7949 -1.7949 1.2082 1.2082 1.2179 1.2179 4.6138 4.6138 4.6436 4.6436 6.9460 6.9460 6.9677 6.9677 7.5015 7.5015 7.5346 7.5346 8.7309 8.7309 8.7334 8.7334 8.9894 8.9894 9.0114 9.0114 9.5117 9.5117 9.5519 9.5519 9.9723 9.9723 10.0253 10.0253 10.4731 10.4731 10.4996 10.4996 10.8215 10.8215 10.9018 10.9018 k = 0.1146 0.5390 0.4137 ( 4244 PWs) bands (ev): -1.8057 -1.8057 -1.8017 -1.8017 1.2461 1.2461 1.2558 1.2558 4.5266 4.5266 4.5546 4.5546 6.9965 6.9965 7.0120 7.0120 7.5132 7.5132 7.5514 7.5514 8.7437 8.7437 8.7461 8.7461 8.9762 8.9762 8.9974 8.9974 9.5269 9.5269 9.5662 9.5662 9.9640 9.9640 10.0166 10.0166 10.4486 10.4486 10.4758 10.4758 10.8076 10.8076 10.8878 10.8878 k = 0.1042 0.5446 0.4018 ( 4240 PWs) bands (ev): -1.8123 -1.8123 -1.8083 -1.8083 1.2844 1.2844 1.2941 1.2941 4.4433 4.4433 4.4694 4.4694 7.0345 7.0345 7.0445 7.0445 7.5355 7.5355 7.5778 7.5778 8.7549 8.7549 8.7575 8.7575 8.9638 8.9638 8.9841 8.9841 9.5396 9.5396 9.5774 9.5774 9.9583 9.9583 10.0096 10.0096 10.4257 10.4257 10.4532 10.4532 10.7942 10.7942 10.8730 10.8730 k = 0.0938 0.5502 0.3900 ( 4240 PWs) bands (ev): -1.8186 -1.8186 -1.8147 -1.8147 1.3225 1.3225 1.3322 1.3322 4.3646 4.3646 4.3888 4.3888 7.0605 7.0605 7.0660 7.0660 7.5678 7.5678 7.6125 7.6125 8.7642 8.7642 8.7673 8.7673 8.9523 8.9523 8.9717 8.9717 9.5495 9.5495 9.5852 9.5852 9.9557 9.9557 10.0047 10.0047 10.4042 10.4042 10.4316 10.4316 10.7815 10.7815 10.8576 10.8576 k = 0.0833 0.5558 0.3782 ( 4234 PWs) bands (ev): -1.8245 -1.8245 -1.8206 -1.8206 1.3597 1.3597 1.3692 1.3692 4.2912 4.2912 4.3132 4.3132 7.0759 7.0759 7.0789 7.0789 7.6079 7.6079 7.6531 7.6531 8.7714 8.7714 8.7752 8.7752 8.9421 8.9421 8.9604 8.9604 9.5566 9.5566 9.5896 9.5896 9.9566 9.9566 10.0025 10.0025 10.3840 10.3840 10.4109 10.4109 10.7698 10.7698 10.8419 10.8419 k = 0.0729 0.5613 0.3664 ( 4234 PWs) bands (ev): -1.8299 -1.8299 -1.8261 -1.8261 1.3953 1.3953 1.4046 1.4046 4.2238 4.2238 4.2437 4.2437 7.0835 7.0835 7.0855 7.0855 7.6527 7.6527 7.6964 7.6964 8.7764 8.7764 8.7809 8.7809 8.9333 8.9333 8.9504 8.9504 9.5610 9.5610 9.5906 9.5906 9.9608 9.9608 10.0030 10.0030 10.3651 10.3651 10.3911 10.3911 10.7594 10.7594 10.8261 10.8261 k = 0.0625 0.5669 0.3546 ( 4226 PWs) bands (ev): -1.8348 -1.8348 -1.8309 -1.8309 1.4285 1.4285 1.4376 1.4376 4.1633 4.1633 4.1809 4.1809 7.0860 7.0860 7.0880 7.0880 7.6990 7.6990 7.7396 7.7396 8.7792 8.7792 8.7842 8.7842 8.9263 8.9263 8.9417 8.9417 9.5630 9.5630 9.5889 9.5889 9.9680 9.9680 10.0058 10.0058 10.3476 10.3476 10.3722 10.3722 10.7506 10.7506 10.8106 10.8106 k = 0.0521 0.5725 0.3427 ( 4228 PWs) bands (ev): -1.8390 -1.8390 -1.8352 -1.8352 1.4584 1.4584 1.4672 1.4672 4.1105 4.1105 4.1257 4.1257 7.0856 7.0856 7.0877 7.0877 7.7440 7.7440 7.7801 7.7801 8.7800 8.7800 8.7852 8.7852 8.9210 8.9210 8.9346 8.9346 9.5633 9.5633 9.5851 9.5851 9.9774 9.9774 10.0105 10.0105 10.3317 10.3317 10.3544 10.3544 10.7436 10.7436 10.7957 10.7957 k = 0.0417 0.5781 0.3309 ( 4228 PWs) bands (ev): -1.8425 -1.8425 -1.8388 -1.8388 1.4844 1.4844 1.4928 1.4928 4.0662 4.0662 4.0788 4.0788 7.0839 7.0839 7.0860 7.0860 7.7851 7.7851 7.8156 7.8156 8.7793 8.7793 8.7842 8.7842 8.9176 8.9176 8.9289 8.9289 9.5626 9.5626 9.5802 9.5802 9.9882 9.9882 10.0160 10.0160 10.3178 10.3178 10.3378 10.3378 10.7387 10.7387 10.7817 10.7817 k = 0.0312 0.5837 0.3191 ( 4228 PWs) bands (ev): -1.8453 -1.8453 -1.8416 -1.8416 1.5055 1.5055 1.5136 1.5136 4.0311 4.0311 4.0412 4.0412 7.0819 7.0819 7.0838 7.0838 7.8205 7.8205 7.8444 7.8444 8.7777 8.7777 8.7819 8.7819 8.9157 8.9157 8.9246 8.9246 9.5615 9.5615 9.5748 9.5748 9.9994 9.9994 10.0213 10.0213 10.3065 10.3065 10.3230 10.3230 10.7360 10.7360 10.7691 10.7691 k = 0.0208 0.5893 0.3073 ( 4232 PWs) bands (ev): -1.8473 -1.8473 -1.8436 -1.8436 1.5212 1.5212 1.5289 1.5289 4.0058 4.0058 4.0134 4.0134 7.0801 7.0801 7.0818 7.0818 7.8483 7.8483 7.8648 7.8648 8.7760 8.7760 8.7792 8.7792 8.9152 8.9152 8.9213 8.9213 9.5609 9.5609 9.5698 9.5698 10.0097 10.0097 10.0250 10.0250 10.2987 10.2987 10.3106 10.3106 10.7357 10.7357 10.7582 10.7582 k = 0.0104 0.5948 0.2955 ( 4232 PWs) bands (ev): -1.8486 -1.8486 -1.8449 -1.8449 1.5308 1.5308 1.5383 1.5383 3.9907 3.9907 3.9962 3.9962 7.0789 7.0789 7.0804 7.0804 7.8673 7.8673 7.8758 7.8758 8.7749 8.7749 8.7769 8.7769 8.9155 8.9155 8.9190 8.9190 9.5612 9.5612 9.5657 9.5657 10.0180 10.0180 10.0261 10.0261 10.2951 10.2951 10.3013 10.3013 10.7378 10.7378 10.7492 10.7492 k = 0.0000 0.6004 0.2836 ( 4238 PWs) bands (ev): -1.8490 -1.8490 -1.8453 -1.8453 1.5340 1.5340 1.5415 1.5415 3.9857 3.9857 3.9904 3.9904 7.0784 7.0784 7.0800 7.0800 7.8760 7.8760 7.8774 7.8774 8.7747 8.7747 8.7758 8.7758 8.9159 8.9159 8.9178 8.9178 9.5624 9.5624 9.5631 9.5631 10.0228 10.0228 10.0246 10.0246 10.2957 10.2957 10.2963 10.2963 10.7423 10.7423 10.7423 10.7423 k = 0.0000 0.6004 0.2836 ( 4238 PWs) bands (ev): -1.8490 -1.8490 -1.8453 -1.8453 1.5340 1.5340 1.5415 1.5415 3.9857 3.9857 3.9904 3.9904 7.0784 7.0784 7.0800 7.0800 7.8760 7.8760 7.8774 7.8774 8.7747 8.7747 8.7758 8.7758 8.9159 8.9159 8.9178 8.9178 9.5624 9.5624 9.5631 9.5631 10.0228 10.0228 10.0246 10.0246 10.2957 10.2957 10.2963 10.2963 10.7423 10.7423 10.7423 10.7423 k =-0.0136 0.5958 0.2934 ( 4235 PWs) bands (ev): -1.8696 -1.8696 -1.8229 -1.8229 1.5260 1.5260 1.5414 1.5414 3.9731 3.9731 4.0163 4.0163 6.9734 6.9734 7.1766 7.1766 7.8457 7.8457 7.9079 7.9079 8.7536 8.7536 8.7895 8.7895 8.9059 8.9059 8.9288 8.9288 9.5477 9.5477 9.5787 9.5787 10.0089 10.0089 10.0220 10.0220 10.2891 10.2891 10.3157 10.3157 10.7146 10.7146 10.7869 10.7869 k =-0.0271 0.5912 0.3032 ( 4232 PWs) bands (ev): -1.8904 -1.8904 -1.7971 -1.7971 1.5081 1.5081 1.5354 1.5354 3.9718 3.9718 4.0572 4.0572 6.8610 6.8610 7.2636 7.2636 7.8143 7.8143 7.9403 7.9403 8.7204 8.7204 8.7996 8.7996 8.8989 8.8989 8.9395 8.9395 9.5336 9.5336 9.5955 9.5955 9.9840 9.9840 10.0034 10.0034 10.2981 10.2981 10.3395 10.3395 10.7039 10.7039 10.8480 10.8480 k =-0.0407 0.5866 0.3130 ( 4234 PWs) bands (ev): -1.9097 -1.9097 -1.7694 -1.7694 1.4830 1.4830 1.5214 1.5214 3.9840 3.9840 4.1101 4.1101 6.7436 6.7436 7.3384 7.3384 7.7820 7.7820 7.9750 7.9750 8.6726 8.6726 8.8078 8.8078 8.8973 8.8973 8.9482 8.9482 9.5203 9.5203 9.6129 9.6129 9.9541 9.9541 9.9760 9.9760 10.3161 10.3161 10.3612 10.3612 10.7110 10.7110 10.9238 10.9238 k =-0.0543 0.5819 0.3228 ( 4236 PWs) bands (ev): -1.9275 -1.9275 -1.7398 -1.7398 1.4516 1.4516 1.4998 1.4998 4.0090 4.0090 4.1742 4.1742 6.6226 6.6226 7.3994 7.3994 7.7488 7.7488 8.0128 8.0128 8.6100 8.6100 8.8150 8.8150 8.9004 8.9004 8.9552 8.9552 9.5079 9.5079 9.6309 9.6309 9.9233 9.9233 9.9482 9.9482 10.3341 10.3341 10.3781 10.3781 10.7378 10.7378 11.0114 11.0114 k =-0.0679 0.5773 0.3326 ( 4240 PWs) bands (ev): -1.9440 -1.9440 -1.7083 -1.7083 1.4151 1.4151 1.4711 1.4711 4.0464 4.0464 4.2485 4.2485 6.4994 6.4994 7.4458 7.4458 7.7147 7.7147 8.0537 8.0537 8.5337 8.5337 8.8218 8.8218 8.9062 8.9062 8.9617 8.9617 9.4963 9.4963 9.6491 9.6491 9.8955 9.8955 9.9236 9.9236 10.3459 10.3459 10.3898 10.3898 10.7852 10.7852 11.1075 11.1075 k =-0.0814 0.5727 0.3423 ( 4242 PWs) bands (ev): -1.9592 -1.9592 -1.6748 -1.6748 1.3742 1.3742 1.4360 1.4360 4.0951 4.0951 4.3319 4.3319 6.3750 6.3750 7.4773 7.4773 7.6802 7.6802 8.0966 8.0966 8.4465 8.4465 8.8281 8.8281 8.9124 8.9124 8.9691 8.9691 9.4854 9.4854 9.6672 9.6672 9.8735 9.8735 9.9031 9.9031 10.3497 10.3497 10.3969 10.3969 10.8521 10.8521 11.2091 11.2091 k =-0.0950 0.5681 0.3521 ( 4238 PWs) bands (ev): -1.9733 -1.9733 -1.6393 -1.6393 1.3300 1.3300 1.3957 1.3957 4.1541 4.1541 4.4234 4.4234 6.2505 6.2505 7.4943 7.4943 7.6462 7.6462 8.1366 8.1366 8.3546 8.3546 8.8335 8.8335 8.9173 8.9173 8.9789 8.9789 9.4753 9.4753 9.6846 9.6846 9.8585 9.8585 9.8868 9.8868 10.3462 10.3462 10.4004 10.4004 10.9355 10.9355 11.3140 11.3140 k =-0.1086 0.5635 0.3619 ( 4242 PWs) bands (ev): -1.9863 -1.9863 -1.6017 -1.6017 1.2830 1.2830 1.3509 1.3509 4.2223 4.2223 4.5221 4.5221 6.1269 6.1269 7.4970 7.4970 7.6137 7.6137 8.1502 8.1502 8.2827 8.2827 8.8373 8.8373 8.9208 8.9208 8.9912 8.9912 9.4658 9.4658 9.7010 9.7010 9.8502 9.8502 9.8749 9.8749 10.3368 10.3368 10.4011 10.4011 11.0321 11.0321 11.4204 11.4204 k =-0.1222 0.5588 0.3717 ( 4242 PWs) bands (ev): -1.9984 -1.9984 -1.5621 -1.5621 1.2342 1.2342 1.3026 1.3026 4.2985 4.2985 4.6270 4.6270 6.0054 6.0054 7.4854 7.4854 7.5840 7.5840 8.0848 8.0848 8.2852 8.2852 8.8384 8.8384 8.9241 8.9241 9.0054 9.0054 9.4569 9.4569 9.7159 9.7159 9.8476 9.8476 9.8675 9.8675 10.3233 10.3233 10.3997 10.3997 11.1388 11.1388 11.5271 11.5271 k =-0.1357 0.5542 0.3815 ( 4244 PWs) bands (ev): -2.0097 -2.0097 -1.5203 -1.5203 1.1841 1.1841 1.2517 1.2517 4.3812 4.3812 4.7372 4.7372 5.8871 5.8871 7.4604 7.4604 7.5558 7.5558 7.9818 7.9818 8.3240 8.3240 8.8361 8.8361 8.9283 8.9283 9.0205 9.0205 9.4486 9.4486 9.7294 9.7294 9.8486 9.8486 9.8651 9.8651 10.3072 10.3072 10.3966 10.3966 11.2529 11.2529 11.6332 11.6332 k =-0.1493 0.5496 0.3912 ( 4248 PWs) bands (ev): -2.0203 -2.0203 -1.4764 -1.4764 1.1332 1.1332 1.1990 1.1990 4.4689 4.4689 4.8517 4.8517 5.7735 5.7735 7.4242 7.4242 7.5245 7.5245 7.8765 7.8765 8.3686 8.3686 8.8303 8.8303 8.9342 8.9342 9.0356 9.0356 9.4408 9.4408 9.7417 9.7417 9.8511 9.8511 9.8676 9.8676 10.2901 10.2901 10.3920 10.3920 11.3718 11.3718 11.7381 11.7381 k =-0.1629 0.5450 0.4010 ( 4244 PWs) bands (ev): -2.0304 -2.0304 -1.4303 -1.4303 1.0821 1.0821 1.1453 1.1453 4.5596 4.5596 4.9691 4.9691 5.6670 5.6670 7.3773 7.3773 7.4841 7.4841 7.7823 7.7823 8.4137 8.4137 8.8213 8.8213 8.9418 8.9418 9.0504 9.0504 9.4335 9.4335 9.7531 9.7531 9.8545 9.8545 9.8736 9.8736 10.2736 10.2736 10.3861 10.3861 11.4928 11.4928 11.8414 11.8414 k =-0.1765 0.5404 0.4108 ( 4245 PWs) bands (ev): -2.0402 -2.0402 -1.3820 -1.3820 1.0311 1.0311 1.0910 1.0910 4.6500 4.6500 5.0877 5.0877 5.5717 5.5717 7.3147 7.3147 7.4333 7.4333 7.7093 7.7093 8.4577 8.4577 8.8097 8.8097 8.9507 8.9507 9.0645 9.0645 9.4268 9.4268 9.7634 9.7634 9.8586 9.8586 9.8808 9.8808 10.2592 10.2592 10.3790 10.3790 11.6134 11.6134 11.9426 11.9426 k =-0.1900 0.5357 0.4206 ( 4249 PWs) bands (ev): -2.0497 -2.0497 -1.3315 -1.3315 0.9805 0.9805 1.0369 1.0369 4.7348 4.7348 5.2027 5.2027 5.4967 5.4967 7.2286 7.2286 7.3802 7.3802 7.6596 7.6596 8.5002 8.5002 8.7961 8.7961 8.9604 8.9604 9.0777 9.0777 9.4208 9.4208 9.7716 9.7716 9.8630 9.8630 9.8889 9.8889 10.2484 10.2484 10.3709 10.3709 11.7309 11.7309 12.0414 12.0414 k =-0.2036 0.5311 0.4304 ( 4251 PWs) bands (ev): -2.0591 -2.0591 -1.2789 -1.2789 0.9307 0.9307 0.9833 0.9833 4.8037 4.8037 5.2971 5.2971 5.4682 5.4682 7.1201 7.1201 7.3320 7.3320 7.6269 7.6269 8.5409 8.5409 8.7811 8.7811 8.9707 8.9707 9.0900 9.0900 9.4155 9.4155 9.7762 9.7762 9.8671 9.8671 9.8984 9.8984 10.2425 10.2425 10.3617 10.3617 11.8431 11.8431 12.1369 12.1369 k =-0.2172 0.5265 0.4401 ( 4252 PWs) bands (ev): -2.0686 -2.0686 -1.2241 -1.2241 0.8819 0.8819 0.9308 0.9308 4.8413 4.8413 5.3442 5.3442 5.5272 5.5272 6.9978 6.9978 7.2885 7.2885 7.6050 7.6050 8.5797 8.5797 8.7650 8.7650 8.9815 8.9815 9.1016 9.1016 9.4111 9.4111 9.7744 9.7744 9.8721 9.8721 9.9100 9.9100 10.2417 10.2417 10.3515 10.3515 11.9481 11.9481 12.2283 12.2283 k =-0.2308 0.5219 0.4499 ( 4250 PWs) bands (ev): -2.0783 -2.0783 -1.1670 -1.1670 0.8343 0.8343 0.8796 0.8796 4.8365 4.8365 5.3919 5.3919 5.6355 5.6355 6.8687 6.8687 7.2480 7.2480 7.5904 7.5904 8.6165 8.6165 8.7482 8.7482 8.9924 8.9924 9.1125 9.1125 9.4075 9.4075 9.7642 9.7642 9.8799 9.8799 9.9237 9.9237 10.2460 10.2460 10.3405 10.3405 12.0448 12.0448 12.3143 12.3143 k =-0.2443 0.5172 0.4597 ( 4248 PWs) bands (ev): -2.0884 -2.0884 -1.1078 -1.1078 0.7880 0.7880 0.8301 0.8301 4.7968 4.7968 5.4702 5.4702 5.7534 5.7534 6.7375 6.7375 7.2096 7.2096 7.5813 7.5813 8.6510 8.6510 8.7311 8.7311 9.0034 9.0034 9.1230 9.1230 9.4050 9.4050 9.7460 9.7460 9.8911 9.8911 9.9390 9.9390 10.2545 10.2545 10.3288 10.3288 12.1326 12.1326 12.3940 12.3940 k =-0.2579 0.5126 0.4695 ( 4243 PWs) bands (ev): -2.0991 -2.0991 -1.0465 -1.0465 0.7432 0.7432 0.7825 0.7825 4.7381 4.7381 5.5714 5.5714 5.8695 5.8695 6.6086 6.6086 7.1729 7.1729 7.5776 7.5776 8.6812 8.6812 8.7158 8.7158 9.0145 9.0145 9.1334 9.1334 9.4037 9.4037 9.7214 9.7214 9.9050 9.9050 9.9556 9.9556 10.2659 10.2659 10.3167 10.3167 12.2114 12.2114 12.4669 12.4669 k =-0.2715 0.5080 0.4793 ( 4241 PWs) bands (ev): -2.1105 -2.1105 -0.9830 -0.9830 0.7000 0.7000 0.7372 0.7372 4.6718 4.6718 5.6859 5.6859 5.9748 5.9748 6.4890 6.4890 7.1378 7.1378 7.5795 7.5795 8.6877 8.6877 8.7216 8.7216 9.0255 9.0255 9.1442 9.1442 9.4036 9.4036 9.6926 9.6926 9.9209 9.9209 9.9732 9.9732 10.2778 10.2778 10.3058 10.3058 12.2808 12.2808 12.5323 12.5323 k =-0.2851 0.5034 0.4890 ( 4249 PWs) bands (ev): -2.1227 -2.1227 -0.9174 -0.9174 0.6587 0.6587 0.6942 0.6942 4.6039 4.6039 5.8069 5.8069 6.0496 6.0496 6.3984 6.3984 7.1042 7.1042 7.5876 7.5876 8.6719 8.6719 8.7470 8.7470 9.0360 9.0360 9.1558 9.1558 9.4049 9.4049 9.6612 9.6612 9.9379 9.9379 9.9914 9.9914 10.2795 10.2795 10.3059 10.3059 12.3400 12.3400 12.5896 12.5896 k =-0.2986 0.4988 0.4988 ( 4254 PWs) bands (ev): -2.1360 -2.1360 -0.8497 -0.8497 0.6192 0.6192 0.6537 0.6537 4.5375 4.5375 5.9223 5.9223 6.0577 6.0577 6.3807 6.3807 7.0722 7.0722 7.6026 7.6026 8.6539 8.6539 8.7718 8.7718 9.0459 9.0459 9.1690 9.1690 9.4078 9.4078 9.6286 9.6286 9.9559 9.9559 10.0100 10.0100 10.2679 10.2679 10.3195 10.3195 12.3878 12.3878 12.6381 12.6381 k =-0.3122 0.4941 0.5086 ( 4252 PWs) bands (ev): -2.1504 -2.1504 -0.7800 -0.7800 0.5819 0.5819 0.6158 0.6158 4.4745 4.4745 5.9305 5.9305 6.0977 6.0977 6.4356 6.4356 7.0417 7.0417 7.6256 7.6256 8.6355 8.6355 8.7938 8.7938 9.0546 9.0546 9.1847 9.1847 9.4126 9.4126 9.5961 9.5961 9.9743 9.9743 10.0290 10.0290 10.2529 10.2529 10.3362 10.3362 12.4227 12.4227 12.6774 12.6774 k =-0.3258 0.4895 0.5184 ( 4256 PWs) bands (ev): -2.1660 -2.1660 -0.7084 -0.7084 0.5467 0.5467 0.5806 0.5806 4.4159 4.4159 5.8268 5.8268 6.2209 6.2209 6.5135 6.5135 7.0130 7.0130 7.6572 7.6572 8.6170 8.6170 8.8126 8.8126 9.0614 9.0614 9.2037 9.2037 9.4195 9.4195 9.5648 9.5648 9.9930 9.9930 10.0479 10.0479 10.2368 10.2368 10.3533 10.3533 12.4431 12.4432 12.7076 12.7076 k =-0.3393 0.4849 0.5282 ( 4251 PWs) bands (ev): -2.1830 -2.1830 -0.6348 -0.6348 0.5140 0.5140 0.5480 0.5480 4.3624 4.3624 5.7056 5.7056 6.3535 6.3535 6.5918 6.5918 6.9864 6.9864 7.6977 7.6977 8.5988 8.5988 8.8277 8.8277 9.0660 9.0660 9.2264 9.2264 9.4287 9.4287 9.5360 9.5360 10.0120 10.0120 10.0669 10.0669 10.2201 10.2201 10.3701 10.3701 12.4486 12.4486 12.7288 12.7288 k =-0.3529 0.4803 0.5380 ( 4250 PWs) bands (ev): -2.2015 -2.2015 -0.5594 -0.5594 0.4838 0.4838 0.5181 0.5181 4.3145 4.3145 5.5804 5.5804 6.4868 6.4868 6.6634 6.6634 6.9622 6.9622 7.7466 7.7466 8.5808 8.5808 8.8392 8.8392 9.0678 9.0678 9.2527 9.2527 9.4403 9.4403 9.5117 9.5117 10.0309 10.0309 10.0856 10.0856 10.2030 10.2030 10.3860 10.3860 12.4396 12.4396 12.7407 12.7407 k =-0.3665 0.4757 0.5477 ( 4246 PWs) bands (ev): -2.2215 -2.2215 -0.4823 -0.4823 0.4562 0.4562 0.4908 0.4908 4.2725 4.2725 5.4548 5.4548 6.6170 6.6170 6.7265 6.7265 6.9423 6.9423 7.8026 7.8026 8.5631 8.5631 8.8471 8.8471 9.0666 9.0666 9.2808 9.2808 9.4540 9.4540 9.4950 9.4950 10.0497 10.0497 10.1037 10.1037 10.1859 10.1859 10.4008 10.4008 12.4179 12.4179 12.7416 12.7416 k =-0.3801 0.4710 0.5575 ( 4246 PWs) bands (ev): -2.2431 -2.2431 -0.4036 -0.4036 0.4314 0.4314 0.4663 0.4663 4.2367 4.2367 5.3303 5.3303 6.7337 6.7337 6.7836 6.7836 6.9329 6.9329 7.8633 7.8633 8.5459 8.5459 8.8516 8.8516 9.0622 9.0622 9.3066 9.3066 9.4689 9.4689 9.4922 9.4922 10.0683 10.0683 10.1202 10.1202 10.1700 10.1700 10.4142 10.4142 12.3852 12.3852 12.7271 12.7271 k =-0.3936 0.4664 0.5673 ( 4250 PWs) bands (ev): -2.2663 -2.2663 -0.3234 -0.3234 0.4094 0.4094 0.4446 0.4446 4.2072 4.2072 5.2077 5.2077 6.8033 6.8033 6.8378 6.8378 6.9646 6.9646 7.9258 7.9258 8.5291 8.5291 8.8528 8.8528 9.0546 9.0546 9.3235 9.3235 9.4887 9.4887 9.5072 9.5072 10.0864 10.0864 10.1301 10.1301 10.1605 10.1605 10.4258 10.4258 12.3427 12.3427 12.6863 12.6863 k =-0.3936 0.4664 0.5673 ( 4250 PWs) bands (ev): -2.2663 -2.2663 -0.3234 -0.3234 0.4094 0.4094 0.4446 0.4446 4.2072 4.2072 5.2077 5.2077 6.8033 6.8033 6.8378 6.8378 6.9646 6.9646 7.9258 7.9258 8.5291 8.5291 8.8528 8.8528 9.0546 9.0546 9.3235 9.3235 9.4887 9.4887 9.5072 9.5072 10.0864 10.0864 10.1301 10.1301 10.1605 10.1605 10.4258 10.4258 12.3427 12.3427 12.6863 12.6864 k =-0.4018 0.4512 0.5673 ( 4242 PWs) bands (ev): -2.3044 -2.3044 -0.1898 -0.1898 0.3766 0.3766 0.4122 0.4122 4.1655 4.1655 5.0090 5.0090 6.8709 6.8709 6.9005 6.9005 7.0804 7.0804 8.0274 8.0274 8.5029 8.5029 8.8516 8.8516 9.0390 9.0390 9.3412 9.3412 9.5348 9.5348 9.5462 9.5462 10.1132 10.1132 10.1155 10.1155 10.1767 10.1767 10.4419 10.4419 12.2617 12.2617 12.5718 12.5718 k =-0.4100 0.4359 0.5673 ( 4230 PWs) bands (ev): -2.3396 -2.3396 -0.0562 -0.0562 0.3464 0.3464 0.3823 0.3823 4.1270 4.1270 4.8148 4.8148 6.9343 6.9343 6.9593 6.9593 7.1962 7.1962 8.1258 8.1258 8.4796 8.4796 8.8488 8.8488 9.0224 9.0224 9.3589 9.3589 9.5871 9.5871 9.5907 9.5907 10.0840 10.0840 10.1433 10.1433 10.2026 10.2026 10.4546 10.4546 12.1733 12.1733 12.4393 12.4393 k =-0.4182 0.4206 0.5673 ( 4238 PWs) bands (ev): -2.3717 -2.3717 0.0765 0.0765 0.3187 0.3187 0.3549 0.3549 4.0918 4.0918 4.6262 4.6262 6.9931 6.9931 7.0139 7.0139 7.3116 7.3116 8.2192 8.2192 8.4599 8.4599 8.8441 8.8441 9.0047 9.0047 9.3761 9.3761 9.6400 9.6400 9.6457 9.6457 10.0527 10.0527 10.1702 10.1702 10.2287 10.2287 10.4637 10.4637 12.0768 12.0768 12.2978 12.2978 k =-0.4264 0.4054 0.5673 ( 4246 PWs) bands (ev): -2.4008 -2.4008 0.2075 0.2075 0.2935 0.2935 0.3301 0.3301 4.0598 4.0598 4.4442 4.4442 7.0470 7.0470 7.0639 7.0639 7.4260 7.4260 8.3032 8.3032 8.4473 8.4473 8.8372 8.8372 8.9861 8.9861 9.3925 9.3925 9.6934 9.6934 9.7098 9.7098 10.0221 10.0221 10.1965 10.1965 10.2543 10.2543 10.4693 10.4693 11.9720 11.9720 12.1511 12.1511 k =-0.4346 0.3901 0.5673 ( 4238 PWs) bands (ev): -2.4269 -2.4269 0.2710 0.2710 0.3074 0.3074 0.3360 0.3360 4.0310 4.0310 4.2704 4.2704 7.0955 7.0955 7.1088 7.1088 7.5389 7.5389 8.3604 8.3604 8.4591 8.4591 8.8274 8.8274 8.9673 8.9673 9.4077 9.4077 9.7474 9.7474 9.7788 9.7788 9.9956 9.9956 10.2228 10.2228 10.2797 10.2797 10.4716 10.4716 11.8595 11.8595 12.0018 12.0018 k =-0.4427 0.3748 0.5673 ( 4238 PWs) bands (ev): -2.4499 -2.4499 0.2511 0.2511 0.2880 0.2880 0.4595 0.4595 4.0049 4.0049 4.1067 4.1067 7.1386 7.1386 7.1487 7.1487 7.6494 7.6494 8.3715 8.3715 8.5130 8.5130 8.8134 8.8134 8.9490 8.9490 9.4217 9.4217 9.7937 9.7937 9.8512 9.8512 9.9814 9.9814 10.2497 10.2497 10.3053 10.3053 10.4711 10.4711 11.7408 11.7408 11.8520 11.8520 k =-0.4509 0.3596 0.5673 ( 4230 PWs) bands (ev): -2.4699 -2.4699 0.2338 0.2338 0.2709 0.2709 0.5769 0.5769 3.9479 3.9479 3.9889 3.9889 7.1761 7.1761 7.1833 7.1833 7.7567 7.7567 8.3647 8.3647 8.5799 8.5799 8.7939 8.7939 8.9326 8.9326 9.4344 9.4344 9.8170 9.8170 9.9244 9.9244 9.9940 9.9940 10.2791 10.2791 10.3326 10.3326 10.4681 10.4681 11.6181 11.6181 11.7039 11.7039 k =-0.4591 0.3443 0.5673 ( 4246 PWs) bands (ev): -2.4868 -2.4868 0.2191 0.2191 0.2564 0.2564 0.6855 0.6855 3.8124 3.8124 3.9670 3.9670 7.2077 7.2077 7.2127 7.2127 7.8594 7.8594 8.3553 8.3553 8.6432 8.6432 8.7676 8.7676 8.9190 8.9190 9.4453 9.4453 9.8131 9.8131 9.9944 9.9944 10.0353 10.0353 10.3139 10.3139 10.3638 10.3638 10.4633 10.4633 11.4939 11.4939 11.5594 11.5594 k =-0.4673 0.3291 0.5673 ( 4246 PWs) bands (ev): -2.5006 -2.5006 0.2071 0.2071 0.2445 0.2445 0.7823 0.7823 3.6912 3.6912 3.9514 3.9514 7.2334 7.2334 7.2367 7.2367 7.9557 7.9557 8.3466 8.3466 8.6985 8.6985 8.7350 8.7350 8.9088 8.9088 9.4545 9.4545 9.7969 9.7969 10.0558 10.0558 10.0869 10.0869 10.3577 10.3577 10.4019 10.4019 10.4576 10.4576 11.3713 11.3713 11.4209 11.4209 k =-0.4755 0.3138 0.5673 ( 4274 PWs) bands (ev): -2.5114 -2.5114 0.1978 0.1978 0.2353 0.2353 0.8637 0.8637 3.5906 3.5906 3.9395 3.9395 7.2528 7.2528 7.2555 7.2555 8.0427 8.0427 8.3394 8.3394 8.6980 8.6980 8.7437 8.7437 8.9017 8.9017 9.4618 9.4618 9.7790 9.7790 10.1033 10.1033 10.1337 10.1337 10.4123 10.4123 10.4495 10.4495 10.4517 10.4517 11.2545 11.2545 11.2920 11.2920 k =-0.4836 0.2985 0.5673 ( 4282 PWs) bands (ev): -2.5191 -2.5191 0.1911 0.1911 0.2287 0.2287 0.9259 0.9259 3.5148 3.5148 3.9309 3.9309 7.2665 7.2665 7.2693 7.2693 8.1157 8.1157 8.3340 8.3340 8.6610 8.6610 8.7770 8.7770 8.8971 8.8971 9.4672 9.4672 9.7641 9.7641 10.1350 10.1350 10.1680 10.1680 10.4466 10.4466 10.4738 10.4738 10.5044 10.5044 11.1505 11.1505 11.1793 11.1793 k =-0.4918 0.2833 0.5673 ( 4282 PWs) bands (ev): -2.5237 -2.5237 0.1871 0.1871 0.2247 0.2247 0.9650 0.9650 3.4674 3.4674 3.9258 3.9258 7.2746 7.2746 7.2777 7.2777 8.1668 8.1668 8.3308 8.3308 8.6316 8.6316 8.7975 8.7975 8.8945 8.8945 9.4705 9.4705 9.7545 9.7545 10.1526 10.1526 10.1879 10.1879 10.4433 10.4433 10.5276 10.5276 10.5544 10.5544 11.0724 11.0724 11.0956 11.0956 k =-0.5000 0.2680 0.5673 ( 4278 PWs) bands (ev): -2.5253 -2.5253 0.1858 0.1858 0.2234 0.2234 0.9784 0.9784 3.4512 3.4512 3.9241 3.9241 7.2774 7.2774 7.2806 7.2806 8.1857 8.1857 8.3297 8.3297 8.6200 8.6200 8.8044 8.8044 8.8937 8.8937 9.4716 9.4716 9.7511 9.7511 10.1581 10.1581 10.1944 10.1944 10.4423 10.4423 10.5504 10.5504 10.5761 10.5761 11.0417 11.0417 11.0629 11.0629 k = 0.0000 0.0000 0.5673 ( 4256 PWs) bands (ev): -3.1623 -3.1623 -0.3450 -0.3450 1.2259 1.2259 2.7270 2.7270 4.3731 4.3731 5.2454 5.2454 6.3917 6.3917 6.5097 6.5097 6.9308 6.9308 7.0637 7.0637 7.7412 7.7412 7.8054 7.8054 8.3345 8.3345 8.8466 8.8466 9.5580 9.5580 9.9214 9.9214 10.0955 10.0955 10.2822 10.2822 10.3651 10.3651 10.6167 10.6167 11.2608 11.2608 11.9144 11.9144 k = 0.0081 0.0150 0.5673 ( 4252 PWs) bands (ev): -3.1608 -3.1608 -0.3436 -0.3436 1.2172 1.2172 2.7250 2.7250 4.3800 4.3800 5.2506 5.2506 6.3118 6.3118 6.5935 6.5935 6.9309 6.9309 7.0652 7.0652 7.7410 7.7410 7.8039 7.8039 8.3341 8.3341 8.8426 8.8426 9.5572 9.5572 9.9236 9.9236 10.0956 10.0956 10.2808 10.2808 10.3646 10.3646 10.6111 10.6111 11.2610 11.2610 11.8979 11.8979 k = 0.0161 0.0301 0.5673 ( 4256 PWs) bands (ev): -3.1563 -3.1563 -0.3393 -0.3393 1.1914 1.1914 2.7189 2.7189 4.4004 4.4004 5.2661 5.2661 6.1974 6.1974 6.7190 6.7190 6.9314 6.9314 7.0702 7.0702 7.7405 7.7405 7.7994 7.7994 8.3323 8.3323 8.8312 8.8312 9.5546 9.5546 9.9299 9.9299 10.0959 10.0959 10.2765 10.2765 10.3630 10.3630 10.5949 10.5949 11.2618 11.2618 11.8592 11.8592 k = 0.0242 0.0451 0.5673 ( 4248 PWs) bands (ev): -3.1488 -3.1488 -0.3322 -0.3322 1.1494 1.1494 2.7087 2.7087 4.4326 4.4326 5.2920 5.2920 6.0854 6.0854 6.8452 6.8452 6.9338 6.9338 7.0812 7.0812 7.7395 7.7395 7.7923 7.7923 8.3290 8.3290 8.8134 8.8134 9.5505 9.5505 9.9398 9.9398 10.0964 10.0964 10.2689 10.2689 10.3604 10.3604 10.5698 10.5698 11.2632 11.2632 11.8131 11.8131 k = 0.0323 0.0602 0.5673 ( 4252 PWs) bands (ev): -3.1383 -3.1383 -0.3222 -0.3222 1.0928 1.0928 2.6943 2.6943 4.4744 4.4744 5.3281 5.3281 5.9806 5.9806 6.9190 6.9190 6.9754 6.9754 7.1103 7.1103 7.7370 7.7370 7.7831 7.7831 8.3237 8.3237 8.7909 8.7909 9.5449 9.5449 9.9524 9.9524 10.0969 10.0969 10.2573 10.2573 10.3572 10.3572 10.5385 10.5385 11.2654 11.2654 11.7667 11.7667 k = 0.0403 0.0752 0.5673 ( 4248 PWs) bands (ev): -3.1248 -3.1248 -0.3094 -0.3094 1.0232 1.0232 2.6756 2.6756 4.5231 4.5231 5.3729 5.3729 5.8866 5.8866 6.9226 6.9226 7.0365 7.0365 7.1928 7.1928 7.7316 7.7316 7.7734 7.7734 8.3160 8.3160 8.7658 8.7658 9.5380 9.5380 9.9669 9.9669 10.0972 10.0972 10.2411 10.2411 10.3535 10.3535 10.5040 10.5040 11.2686 11.2686 11.7230 11.7230 k = 0.0484 0.0903 0.5673 ( 4248 PWs) bands (ev): -3.1083 -3.1083 -0.2938 -0.2938 0.9427 0.9427 2.6523 2.6523 4.5761 4.5761 5.4214 5.4214 5.8101 5.8101 6.9203 6.9203 7.0611 7.0611 7.3189 7.3189 7.7208 7.7208 7.7658 7.7658 8.3050 8.3050 8.7406 8.7406 9.5298 9.5298 9.9823 9.9823 10.0971 10.0971 10.2198 10.2198 10.3490 10.3490 10.4698 10.4698 11.2731 11.2731 11.6832 11.6832 k = 0.0565 0.1053 0.5673 ( 4244 PWs) bands (ev): -3.0889 -3.0889 -0.2754 -0.2754 0.8529 0.8529 2.6243 2.6243 4.6309 4.6309 5.4583 5.4583 5.7673 5.7673 6.9157 6.9157 7.0758 7.0758 7.4564 7.4564 7.7033 7.7033 7.7620 7.7620 8.2903 8.2903 8.7176 8.7176 9.5205 9.5205 9.9978 9.9978 10.0957 10.0957 10.1938 10.1938 10.3435 10.3435 10.4388 10.4388 11.2794 11.2794 11.6477 11.6477 k = 0.0645 0.1204 0.5673 ( 4262 PWs) bands (ev): -3.0664 -3.0664 -0.2542 -0.2542 0.7556 0.7556 2.5915 2.5915 4.6858 4.6858 5.4592 5.4592 5.7829 5.7829 6.9085 6.9085 7.0884 7.0884 7.5950 7.5950 7.6801 7.6801 7.7620 7.7620 8.2717 8.2717 8.6987 8.6987 9.5102 9.5102 10.0126 10.0126 10.0907 10.0907 10.1659 10.1659 10.3356 10.3356 10.4133 10.4133 11.2879 11.2879 11.6164 11.6164 k = 0.0726 0.1354 0.5673 ( 4274 PWs) bands (ev): -3.0410 -3.0410 -0.2301 -0.2301 0.6523 0.6523 2.5538 2.5538 4.7398 4.7398 5.4247 5.4247 5.8562 5.8562 6.8981 6.8981 7.1003 7.1003 7.6517 7.6517 7.7188 7.7188 7.7785 7.7785 8.2496 8.2496 8.6851 8.6851 9.4990 9.4990 10.0257 10.0257 10.0774 10.0774 10.1430 10.1430 10.3245 10.3245 10.3952 10.3952 11.2993 11.2993 11.5893 11.5893 k = 0.0806 0.1505 0.5673 ( 4258 PWs) bands (ev): -3.0126 -3.0126 -0.2033 -0.2033 0.5443 0.5443 2.5111 2.5111 4.7927 4.7927 5.3770 5.3770 5.9642 5.9642 6.8840 6.8840 7.1117 7.1117 7.6207 7.6207 7.7483 7.7483 7.8868 7.8868 8.2254 8.2254 8.6774 8.6774 9.4871 9.4871 10.0320 10.0320 10.0564 10.0564 10.1313 10.1313 10.3097 10.3097 10.3845 10.3845 11.3142 11.3142 11.5664 11.5664 k = 0.0887 0.1655 0.5673 ( 4250 PWs) bands (ev): -2.9812 -2.9812 -0.1737 -0.1737 0.4328 0.4328 2.4634 2.4634 4.8443 4.8443 5.3288 5.3288 6.0926 6.0926 6.8656 6.8656 7.1225 7.1225 7.5869 7.5869 7.7511 7.7511 8.0187 8.0187 8.2008 8.2008 8.6755 8.6755 9.4747 9.4747 10.0080 10.0080 10.0556 10.0556 10.1272 10.1272 10.2921 10.2921 10.3793 10.3793 11.3335 11.3335 11.5474 11.5474 k = 0.0968 0.1806 0.5673 ( 4254 PWs) bands (ev): -2.9468 -2.9468 -0.1413 -0.1413 0.3186 0.3186 2.4109 2.4109 4.8951 4.8951 5.2851 5.2851 6.2345 6.2345 6.8422 6.8422 7.1317 7.1317 7.5517 7.5517 7.7517 7.7517 8.1459 8.1459 8.1792 8.1792 8.6786 8.6786 9.4619 9.4619 9.9715 9.9715 10.0630 10.0630 10.1265 10.1265 10.2732 10.2732 10.3777 10.3777 11.3579 11.3579 11.5320 11.5320 k = 0.1048 0.1956 0.5673 ( 4254 PWs) bands (ev): -2.9095 -2.9095 -0.1063 -0.1063 0.2028 0.2028 2.3537 2.3537 4.9456 4.9456 5.2481 5.2481 6.3856 6.3856 6.8141 6.8141 7.1382 7.1382 7.5169 7.5169 7.7518 7.7518 8.1562 8.1562 8.2715 8.2715 8.6861 8.6861 9.4491 9.4491 9.9347 9.9347 10.0690 10.0690 10.1272 10.1272 10.2540 10.2540 10.3786 10.3786 11.3883 11.3883 11.5201 11.5201 k = 0.1129 0.2106 0.5673 ( 4260 PWs) bands (ev): -2.8692 -2.8692 -0.0685 -0.0685 0.0858 0.0858 2.2920 2.2920 4.9960 4.9960 5.2185 5.2185 6.5399 6.5399 6.7836 6.7836 7.1405 7.1405 7.4849 7.4849 7.7514 7.7514 8.1410 8.1410 8.3858 8.3858 8.6975 8.6975 9.4367 9.4367 9.8997 9.8997 10.0729 10.0729 10.1287 10.1287 10.2352 10.2352 10.3814 10.3814 11.4255 11.4255 11.5116 11.5116 k = 0.1210 0.2257 0.5673 ( 4260 PWs) bands (ev): -2.8260 -2.8260 -0.0340 -0.0340 -0.0257 -0.0257 2.2263 2.2263 5.0466 5.0466 5.1967 5.1967 6.6669 6.6669 6.7773 6.7773 7.1373 7.1373 7.4594 7.4594 7.7506 7.7506 8.1313 8.1313 8.4901 8.4901 8.7122 8.7122 9.4251 9.4251 9.8675 9.8675 10.0745 10.0745 10.1305 10.1305 10.2172 10.2172 10.3861 10.3861 11.4692 11.4692 11.5068 11.5068 k = 0.1290 0.2407 0.5673 ( 4254 PWs) bands (ev): -2.7798 -2.7798 -0.1494 -0.1494 0.0154 0.0154 2.1568 2.1568 5.0972 5.0972 5.1834 5.1834 6.6650 6.6650 6.8875 6.8875 7.1325 7.1325 7.4445 7.4445 7.7494 7.7494 8.1278 8.1278 8.5825 8.5825 8.7297 8.7297 9.4148 9.4148 9.8382 9.8382 10.0740 10.0740 10.1323 10.1323 10.2008 10.2008 10.3924 10.3924 11.4995 11.4995 11.5258 11.5258 k = 0.1371 0.2558 0.5673 ( 4254 PWs) bands (ev): -2.7307 -2.7307 -0.2665 -0.2665 0.0611 0.0611 2.0839 2.0839 5.1441 5.1441 5.1822 5.1822 6.6178 6.6178 6.9893 6.9893 7.1620 7.1620 7.4451 7.4451 7.7479 7.7479 8.1309 8.1309 8.6613 8.6613 8.7498 8.7498 9.4060 9.4060 9.8118 9.8118 10.0718 10.0718 10.1335 10.1335 10.1866 10.1866 10.4005 10.4005 11.5009 11.5009 11.5825 11.5825 k = 0.1452 0.2708 0.5673 ( 4248 PWs) bands (ev): -2.6786 -2.6786 -0.3830 -0.3830 0.1096 0.1096 2.0082 2.0082 5.1660 5.1660 5.2145 5.2145 6.5611 6.5611 6.9915 6.9915 7.2681 7.2681 7.4732 7.4732 7.7463 7.7463 8.1404 8.1404 8.7252 8.7252 8.7723 8.7723 9.3992 9.3992 9.7878 9.7878 10.0684 10.0684 10.1338 10.1338 10.1757 10.1757 10.4105 10.4105 11.5030 11.5030 11.6418 11.6418 k = 0.1532 0.2859 0.5673 ( 4252 PWs) bands (ev): -2.6237 -2.6237 -0.4984 -0.4984 0.1606 0.1606 1.9301 1.9301 5.1759 5.1759 5.2670 5.2670 6.4992 6.4992 6.9495 6.9495 7.3572 7.3572 7.5619 7.5619 7.7455 7.7455 8.1558 8.1558 8.7734 8.7734 8.7968 8.7968 9.3942 9.3942 9.7656 9.7656 10.0642 10.0642 10.1331 10.1331 10.1693 10.1693 10.4225 10.4225 11.5062 11.5062 11.6680 11.6680 k = 0.1613 0.3009 0.5673 ( 4244 PWs) bands (ev): -2.5658 -2.5658 -0.6126 -0.6126 0.2141 0.2141 1.8500 1.8500 5.1899 5.1899 5.3235 5.3235 6.4334 6.4334 6.8930 6.8930 7.3990 7.3990 7.6944 7.6944 7.7611 7.7611 8.1768 8.1768 8.8066 8.8066 8.8229 8.8229 9.3903 9.3903 9.7444 9.7444 10.0599 10.0599 10.1317 10.1317 10.1682 10.1682 10.4368 10.4368 11.5073 11.5073 11.6090 11.6090 k = 0.1694 0.3160 0.5673 ( 4244 PWs) bands (ev): -2.5051 -2.5051 -0.7254 -0.7254 0.2701 0.2701 1.7684 1.7684 5.2094 5.2094 5.3822 5.3822 6.3649 6.3649 6.8288 6.8288 7.4252 7.4252 7.7248 7.7248 7.8987 7.8987 8.2029 8.2029 8.8263 8.8263 8.8498 8.8498 9.3865 9.3865 9.7232 9.7232 10.0560 10.0560 10.1303 10.1303 10.1730 10.1730 10.4533 10.4533 11.4828 11.4828 11.5552 11.5552 k = 0.1774 0.3310 0.5673 ( 4246 PWs) bands (ev): -2.4415 -2.4415 -0.8365 -0.8365 0.3286 0.3286 1.6857 1.6857 5.2344 5.2344 5.4426 5.4426 6.2944 6.2944 6.7598 6.7598 7.4477 7.4477 7.7223 7.7223 8.0722 8.0722 8.2340 8.2340 8.8332 8.8332 8.8785 8.8785 9.3813 9.3813 9.7010 9.7010 10.0530 10.0530 10.1291 10.1291 10.1856 10.1856 10.4724 10.4724 11.4102 11.4102 11.5513 11.5513 k = 0.1855 0.3461 0.5673 ( 4248 PWs) bands (ev): -2.3750 -2.3750 -0.9457 -0.9457 0.3894 0.3894 1.6022 1.6022 5.2646 5.2646 5.5049 5.5049 6.2228 6.2228 6.6876 6.6876 7.4694 7.4694 7.7165 7.7165 8.2360 8.2360 8.2794 8.2794 8.8292 8.8292 8.9089 8.9089 9.3733 9.3733 9.6769 9.6769 10.0515 10.0515 10.1274 10.1274 10.2082 10.2082 10.4942 10.4942 11.3283 11.3283 11.5613 11.5613 k = 0.1935 0.3611 0.5673 ( 4248 PWs) bands (ev): -2.3057 -2.3057 -1.0530 -1.0530 0.4526 0.4526 1.5184 1.5184 5.2997 5.2997 5.5687 5.5687 6.1509 6.1509 6.6132 6.6132 7.4907 7.4907 7.7092 7.7092 8.2979 8.2979 8.4253 8.4253 8.8163 8.8163 8.9407 8.9407 9.3618 9.3618 9.6500 9.6500 10.0516 10.0516 10.1248 10.1248 10.2433 10.2433 10.5189 10.5189 11.2477 11.2477 11.5751 11.5751 k = 0.2016 0.3761 0.5673 ( 4250 PWs) bands (ev): -2.2336 -2.2336 -1.1583 -1.1583 0.5181 0.5181 1.4346 1.4346 5.3395 5.3395 5.6339 5.6339 6.0792 6.0792 6.5373 6.5373 7.5118 7.5118 7.7005 7.7005 8.3384 8.3384 8.5871 8.5871 8.7965 8.7965 8.9739 8.9739 9.3462 9.3462 9.6195 9.6195 10.0534 10.0534 10.1213 10.1213 10.2927 10.2927 10.5466 10.5466 11.1704 11.1704 11.5902 11.5902 k = 0.2097 0.3912 0.5673 ( 4258 PWs) bands (ev): -2.1587 -2.1587 -1.2613 -1.2613 0.5857 0.5857 1.3510 1.3510 5.3835 5.3835 5.6998 5.6998 6.0089 6.0089 6.4605 6.4605 7.5325 7.5325 7.6906 7.6906 8.3796 8.3796 8.7386 8.7386 8.7711 8.7711 9.0087 9.0087 9.3267 9.3267 9.5848 9.5848 10.0567 10.0567 10.1171 10.1171 10.3585 10.3585 10.5775 10.5775 11.0969 11.0969 11.6025 11.6025 k = 0.2177 0.4062 0.5673 ( 4254 PWs) bands (ev): -2.0810 -2.0810 -1.3621 -1.3621 0.6555 0.6555 1.2679 1.2679 5.4315 5.4315 5.7644 5.7644 5.9425 5.9425 6.3834 6.3834 7.5527 7.5527 7.6794 7.6794 8.4218 8.4218 8.7408 8.7408 8.8758 8.8758 9.0457 9.0457 9.3037 9.3037 9.5455 9.5455 10.0613 10.0613 10.1121 10.1121 10.4419 10.4419 10.6118 10.6118 11.0276 11.0276 11.5856 11.5856 k = 0.2258 0.4213 0.5673 ( 4246 PWs) bands (ev): -2.0006 -2.0006 -1.4606 -1.4606 0.7272 0.7272 1.1857 1.1857 5.4831 5.4831 5.8106 5.8106 5.8974 5.8974 6.3063 6.3063 7.5724 7.5724 7.6670 7.6670 8.4648 8.4648 8.7070 8.7070 8.9918 8.9918 9.0883 9.0883 9.2788 9.2788 9.5008 9.5008 10.0669 10.0669 10.1064 10.1064 10.5434 10.5434 10.6495 10.6495 10.9629 10.9629 11.4619 11.4619 k = 0.2339 0.4363 0.5673 ( 4246 PWs) bands (ev): -1.9175 -1.9175 -1.5566 -1.5566 0.8009 0.8009 1.1044 1.1044 5.5381 5.5381 5.7802 5.7802 5.9319 5.9319 6.2296 6.2296 7.5912 7.5912 7.6534 7.6534 8.5079 8.5079 8.6703 8.6703 9.0733 9.0733 9.1438 9.1438 9.2569 9.2569 9.4497 9.4497 10.0731 10.0731 10.1003 10.1003 10.6612 10.6612 10.6907 10.6907 10.9043 10.9043 11.2950 11.2950 k = 0.2419 0.4514 0.5673 ( 4246 PWs) bands (ev): -1.8317 -1.8317 -1.6502 -1.6502 0.8764 0.8764 1.0244 1.0244 5.5960 5.5960 5.7204 5.7204 5.9992 5.9992 6.1537 6.1537 7.6091 7.6091 7.6387 7.6387 8.5507 8.5507 8.6313 8.6313 9.1221 9.1221 9.1802 9.1802 9.2684 9.2684 9.3916 9.3916 10.0796 10.0796 10.0939 10.0939 10.7345 10.7345 10.7781 10.7781 10.8682 10.8682 11.1267 11.1267 k = 0.2500 0.4664 0.5673 ( 4248 PWs) bands (ev): -1.7444 -1.7444 -1.7400 -1.7400 0.9457 0.9457 0.9536 0.9536 5.6564 5.6564 5.6586 5.6586 6.0717 6.0717 6.0790 6.0790 7.6226 7.6226 7.6263 7.6263 8.5905 8.5905 8.5928 8.5928 9.1573 9.1573 9.1610 9.1610 9.3265 9.3265 9.3304 9.3304 10.0863 10.0863 10.0872 10.0872 10.7758 10.7758 10.7790 10.7790 10.9670 10.9670 10.9709 10.9709 Writing output data file FeSb2.save init_run : 0.22s CPU 0.36s WALL ( 1 calls) electrons : 160.11s CPU 162.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 160.10s CPU 162.26s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 305 calls) cegterg : 144.80s CPU 146.51s WALL ( 480 calls) Called by sum_band: Called by *egterg: h_psi : 94.60s CPU 96.15s WALL ( 8114 calls) s_psi : 7.36s CPU 7.43s WALL ( 8114 calls) g_psi : 0.20s CPU 0.22s WALL ( 7329 calls) cdiaghg : 40.54s CPU 41.11s WALL ( 7634 calls) cegterg:over : 5.17s CPU 5.03s WALL ( 7329 calls) cegterg:upda : 4.38s CPU 4.39s WALL ( 7329 calls) cegterg:last : 2.50s CPU 2.34s WALL ( 1366 calls) cdiaghg:chol : 2.28s CPU 2.34s WALL ( 7634 calls) cdiaghg:inve : 1.12s CPU 1.27s WALL ( 7634 calls) cdiaghg:para : 2.40s CPU 2.41s WALL ( 15268 calls) Called by h_psi: h_psi:vloc : 78.78s CPU 80.10s WALL ( 8114 calls) h_psi:vnl : 15.59s CPU 15.82s WALL ( 8114 calls) add_vuspsi : 8.63s CPU 8.70s WALL ( 8114 calls) General routines calbec : 6.94s CPU 7.10s WALL ( 8114 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 74.14s CPU 75.43s WALL ( 747180 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.17s WALL ( 610 calls) Parallel routines fft_scatter : 23.33s CPU 23.71s WALL ( 747203 calls) PWSCF : 2m54.04s CPU 3m 8.27s WALL This run was terminated on: 18:22:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=