Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:45 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: ./Rb2CaH4.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 68 19 2170 1183 185 Max 103 69 20 2172 1199 188 Sum 3691 2459 711 78153 42861 6741 bravais-lattice index = 14 lattice parameter (alat) = 15.2804 a.u. unit-cell volume = 1018.7042 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.280362 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.844663 celldm(5)= -0.844663 celldm(6)= 0.689326 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.689326 0.724452 0.000000 ) a(3) = ( -0.844663 -0.362226 0.394128 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.951514 1.268622 ) b(2) = ( 0.000000 1.380354 1.268622 ) b(3) = ( 0.000000 0.000000 2.537244 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0000000 0.0253724), wk = 0.0032680 k( 3) = ( 0.0000000 0.0000000 0.0507449), wk = 0.0032680 k( 4) = ( 0.0000000 0.0000000 0.0761173), wk = 0.0032680 k( 5) = ( 0.0000000 0.0000000 0.1014898), wk = 0.0032680 k( 6) = ( 0.0000000 0.0000000 0.1268622), wk = 0.0032680 k( 7) = ( 0.0000000 0.0000000 0.1522346), wk = 0.0032680 k( 8) = ( 0.0000000 0.0000000 0.1776071), wk = 0.0032680 k( 9) = ( 0.0000000 0.0000000 0.2029795), wk = 0.0032680 k( 10) = ( 0.0000000 0.0000000 0.2283520), wk = 0.0032680 k( 11) = ( 0.0000000 0.0000000 0.2537244), wk = 0.0032680 k( 12) = ( 0.0000000 0.0000000 0.2790968), wk = 0.0032680 k( 13) = ( 0.0000000 0.0000000 0.3044693), wk = 0.0032680 k( 14) = ( 0.0000000 0.0000000 0.3298417), wk = 0.0032680 k( 15) = ( 0.0000000 0.0000000 0.3552142), wk = 0.0032680 k( 16) = ( 0.0000000 0.0000000 0.3805866), wk = 0.0032680 k( 17) = ( 0.0000000 0.0000000 0.4059590), wk = 0.0032680 k( 18) = ( 0.0000000 0.0000000 0.4313315), wk = 0.0032680 k( 19) = ( 0.0000000 0.0000000 0.4567039), wk = 0.0032680 k( 20) = ( 0.0000000 0.0000000 0.4820764), wk = 0.0032680 k( 21) = ( 0.0000000 0.0000000 0.5074488), wk = 0.0032680 k( 22) = ( 0.0000000 0.0000000 0.5328212), wk = 0.0032680 k( 23) = ( 0.0000000 0.0000000 0.5581937), wk = 0.0032680 k( 24) = ( 0.0000000 0.0000000 0.5835661), wk = 0.0032680 k( 25) = ( 0.0000000 0.0000000 0.6089386), wk = 0.0032680 k( 26) = ( 0.0000000 0.0000000 0.6343110), wk = 0.0032680 k( 27) = ( 0.0000000 0.0000000 0.6596835), wk = 0.0032680 k( 28) = ( 0.0000000 0.0000000 0.6850559), wk = 0.0032680 k( 29) = ( 0.0000000 0.0000000 0.7104283), wk = 0.0032680 k( 30) = ( 0.0000000 0.0000000 0.7358008), wk = 0.0032680 k( 31) = ( 0.0000000 0.0000000 0.7611732), wk = 0.0032680 k( 32) = ( 0.0000000 0.0000000 0.7865457), wk = 0.0032680 k( 33) = ( 0.0000000 0.0000000 0.8119181), wk = 0.0032680 k( 34) = ( 0.0000000 0.0000000 0.8372905), wk = 0.0032680 k( 35) = ( 0.0000000 0.0000000 0.8626630), wk = 0.0032680 k( 36) = ( 0.0000000 0.0000000 0.8880354), wk = 0.0032680 k( 37) = ( 0.0000000 0.0000000 0.9134079), wk = 0.0032680 k( 38) = ( 0.0000000 0.0000000 0.9387803), wk = 0.0032680 k( 39) = ( 0.0000000 0.0000000 0.9641527), wk = 0.0032680 k( 40) = ( 0.0000000 0.0000000 0.9895252), wk = 0.0032680 k( 41) = ( 0.0000000 0.0000000 1.0148976), wk = 0.0032680 k( 42) = ( 0.0000000 0.0000000 1.0402701), wk = 0.0032680 k( 43) = ( 0.0000000 0.0000000 1.0656425), wk = 0.0032680 k( 44) = ( 0.0000000 0.0000000 1.0910149), wk = 0.0032680 k( 45) = ( 0.0000000 0.0000000 1.1163874), wk = 0.0032680 k( 46) = ( 0.0000000 0.0000000 1.1417598), wk = 0.0032680 k( 47) = ( 0.0000000 0.0000000 1.1671323), wk = 0.0032680 k( 48) = ( 0.0000000 0.0000000 1.1925047), wk = 0.0032680 k( 49) = ( 0.0000000 0.0000000 1.2178771), wk = 0.0032680 k( 50) = ( 0.0000000 0.0000000 1.2432496), wk = 0.0032680 k( 51) = ( 0.0000000 0.0000000 1.2686220), wk = 0.0032680 k( 52) = ( 0.0000000 0.0000000 1.2686220), wk = 0.0032680 k( 53) = ( -0.0091952 0.0214420 1.2686220), wk = 0.0032680 k( 54) = ( -0.0183904 0.0428841 1.2686220), wk = 0.0032680 k( 55) = ( -0.0275857 0.0643261 1.2686220), wk = 0.0032680 k( 56) = ( -0.0367809 0.0857681 1.2686220), wk = 0.0032680 k( 57) = ( -0.0459761 0.1072102 1.2686220), wk = 0.0032680 k( 58) = ( -0.0459761 0.1072102 1.2686220), wk = 0.0032680 k( 59) = ( -0.0530702 0.1237528 1.2506225), wk = 0.0032680 k( 60) = ( -0.0601643 0.1402953 1.2326230), wk = 0.0032680 k( 61) = ( -0.0672585 0.1568379 1.2146235), wk = 0.0032680 k( 62) = ( -0.0743526 0.1733804 1.1966239), wk = 0.0032680 k( 63) = ( -0.0814467 0.1899230 1.1786244), wk = 0.0032680 k( 64) = ( -0.0885408 0.2064655 1.1606249), wk = 0.0032680 k( 65) = ( -0.0956350 0.2230081 1.1426254), wk = 0.0032680 k( 66) = ( -0.1027291 0.2395507 1.1246258), wk = 0.0032680 k( 67) = ( -0.1098232 0.2560932 1.1066263), wk = 0.0032680 k( 68) = ( -0.1169173 0.2726358 1.0886268), wk = 0.0032680 k( 69) = ( -0.1240115 0.2891783 1.0706273), wk = 0.0032680 k( 70) = ( -0.1311056 0.3057209 1.0526278), wk = 0.0032680 k( 71) = ( -0.1381997 0.3222635 1.0346282), wk = 0.0032680 k( 72) = ( -0.1452938 0.3388060 1.0166287), wk = 0.0032680 k( 73) = ( -0.1523879 0.3553486 0.9986292), wk = 0.0032680 k( 74) = ( -0.1594821 0.3718911 0.9806297), wk = 0.0032680 k( 75) = ( -0.1665762 0.3884337 0.9626301), wk = 0.0032680 k( 76) = ( -0.1736703 0.4049762 0.9446306), wk = 0.0032680 k( 77) = ( -0.1807644 0.4215188 0.9266311), wk = 0.0032680 k( 78) = ( -0.1878586 0.4380613 0.9086316), wk = 0.0032680 k( 79) = ( -0.1949527 0.4546039 0.8906321), wk = 0.0032680 k( 80) = ( -0.2020468 0.4711465 0.8726325), wk = 0.0032680 k( 81) = ( -0.2091409 0.4876890 0.8546330), wk = 0.0032680 k( 82) = ( -0.2162351 0.5042316 0.8366335), wk = 0.0032680 k( 83) = ( -0.2233292 0.5207741 0.8186340), wk = 0.0032680 k( 84) = ( -0.2304233 0.5373167 0.8006344), wk = 0.0032680 k( 85) = ( -0.2375174 0.5538593 0.7826349), wk = 0.0032680 k( 86) = ( -0.2446116 0.5704018 0.7646354), wk = 0.0032680 k( 87) = ( -0.2517057 0.5869444 0.7466359), wk = 0.0032680 k( 88) = ( -0.2587998 0.6034869 0.7286364), wk = 0.0032680 k( 89) = ( -0.2658939 0.6200295 0.7106368), wk = 0.0032680 k( 90) = ( -0.2729880 0.6365720 0.6926373), wk = 0.0032680 k( 91) = ( -0.2729880 0.6365720 0.6926373), wk = 0.0032680 k( 92) = ( -0.2659884 0.6202497 0.6748774), wk = 0.0032680 k( 93) = ( -0.2589887 0.6039273 0.6571174), wk = 0.0032680 k( 94) = ( -0.2519890 0.5876050 0.6393575), wk = 0.0032680 k( 95) = ( -0.2449893 0.5712826 0.6215976), wk = 0.0032680 k( 96) = ( -0.2379896 0.5549602 0.6038376), wk = 0.0032680 k( 97) = ( -0.2309899 0.5386379 0.5860777), wk = 0.0032680 k( 98) = ( -0.2239902 0.5223155 0.5683178), wk = 0.0032680 k( 99) = ( -0.2169905 0.5059932 0.5505579), wk = 0.0032680 k( 100) = ( -0.2099908 0.4896708 0.5327979), wk = 0.0032680 k( 101) = ( -0.2029911 0.4733485 0.5150380), wk = 0.0032680 k( 102) = ( -0.1959914 0.4570261 0.4972781), wk = 0.0032680 k( 103) = ( -0.1889917 0.4407037 0.4795181), wk = 0.0032680 k( 104) = ( -0.1819920 0.4243814 0.4617582), wk = 0.0032680 k( 105) = ( -0.1749923 0.4080590 0.4439983), wk = 0.0032680 k( 106) = ( -0.1679926 0.3917366 0.4262384), wk = 0.0032680 k( 107) = ( -0.1609929 0.3754143 0.4084784), wk = 0.0032680 k( 108) = ( -0.1539933 0.3590919 0.3907185), wk = 0.0032680 k( 109) = ( -0.1469936 0.3427696 0.3729586), wk = 0.0032680 k( 110) = ( -0.1399939 0.3264472 0.3551986), wk = 0.0032680 k( 111) = ( -0.1329942 0.3101248 0.3374387), wk = 0.0032680 k( 112) = ( -0.1259945 0.2938025 0.3196788), wk = 0.0032680 k( 113) = ( -0.1189948 0.2774801 0.3019188), wk = 0.0032680 k( 114) = ( -0.1119951 0.2611578 0.2841589), wk = 0.0032680 k( 115) = ( -0.1049954 0.2448354 0.2663990), wk = 0.0032680 k( 116) = ( -0.0979957 0.2285130 0.2486390), wk = 0.0032680 k( 117) = ( -0.0909960 0.2121907 0.2308791), wk = 0.0032680 k( 118) = ( -0.0839963 0.1958683 0.2131192), wk = 0.0032680 k( 119) = ( -0.0769966 0.1795460 0.1953592), wk = 0.0032680 k( 120) = ( -0.0699969 0.1632236 0.1775993), wk = 0.0032680 k( 121) = ( -0.0629972 0.1469012 0.1598394), wk = 0.0032680 k( 122) = ( -0.0559976 0.1305789 0.1420795), wk = 0.0032680 k( 123) = ( -0.0489979 0.1142565 0.1243195), wk = 0.0032680 k( 124) = ( -0.0419982 0.0979342 0.1065596), wk = 0.0032680 k( 125) = ( -0.0349985 0.0816118 0.0887997), wk = 0.0032680 k( 126) = ( -0.0279988 0.0652894 0.0710397), wk = 0.0032680 k( 127) = ( -0.0209991 0.0489671 0.0532798), wk = 0.0032680 k( 128) = ( -0.0139994 0.0326447 0.0355199), wk = 0.0032680 k( 129) = ( -0.0069997 0.0163224 0.0177599), wk = 0.0032680 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 132) = ( 0.0227273 0.0097464 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0454546 0.0194928 0.0000000), wk = 0.0032680 k( 134) = ( 0.0681818 0.0292391 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0909091 0.0389855 0.0000000), wk = 0.0032680 k( 136) = ( 0.1136364 0.0487319 0.0000000), wk = 0.0032680 k( 137) = ( 0.1363636 0.0584783 -0.0000000), wk = 0.0032680 k( 138) = ( 0.1590909 0.0682247 -0.0000000), wk = 0.0032680 k( 139) = ( 0.1818182 0.0779711 0.0000000), wk = 0.0032680 k( 140) = ( 0.2045454 0.0877174 0.0000000), wk = 0.0032680 k( 141) = ( 0.2272727 0.0974638 -0.0000000), wk = 0.0032680 k( 142) = ( 0.2500000 0.1072102 0.0000000), wk = 0.0032680 k( 143) = ( 0.2727273 0.1169566 -0.0000000), wk = 0.0032680 k( 144) = ( 0.2954545 0.1267030 0.0000000), wk = 0.0032680 k( 145) = ( 0.3181818 0.1364493 -0.0000000), wk = 0.0032680 k( 146) = ( 0.3409091 0.1461957 0.0000000), wk = 0.0032680 k( 147) = ( 0.3636364 0.1559421 0.0000000), wk = 0.0032680 k( 148) = ( 0.3863636 0.1656885 -0.0000000), wk = 0.0032680 k( 149) = ( 0.4090909 0.1754349 -0.0000000), wk = 0.0032680 k( 150) = ( 0.4318182 0.1851812 0.0000000), wk = 0.0032680 k( 151) = ( 0.4545455 0.1949276 0.0000000), wk = 0.0032680 k( 152) = ( 0.4772727 0.2046740 -0.0000000), wk = 0.0032680 k( 153) = ( 0.5000000 0.2144204 0.0000000), wk = 0.0032680 k( 154) = ( 0.5000000 0.2144204 0.0000000), wk = 0.0032680 k( 155) = ( 0.4929059 0.2309629 0.0179995), wk = 0.0032680 k( 156) = ( 0.4858117 0.2475055 0.0359991), wk = 0.0032680 k( 157) = ( 0.4787176 0.2640481 0.0539986), wk = 0.0032680 k( 158) = ( 0.4716235 0.2805906 0.0719981), wk = 0.0032680 k( 159) = ( 0.4645294 0.2971332 0.0899976), wk = 0.0032680 k( 160) = ( 0.4574353 0.3136757 0.1079971), wk = 0.0032680 k( 161) = ( 0.4503411 0.3302183 0.1259966), wk = 0.0032680 k( 162) = ( 0.4432470 0.3467609 0.1439962), wk = 0.0032680 k( 163) = ( 0.4361529 0.3633034 0.1619957), wk = 0.0032680 k( 164) = ( 0.4290588 0.3798460 0.1799952), wk = 0.0032680 k( 165) = ( 0.4219646 0.3963885 0.1979948), wk = 0.0032680 k( 166) = ( 0.4148705 0.4129311 0.2159943), wk = 0.0032680 k( 167) = ( 0.4077764 0.4294736 0.2339938), wk = 0.0032680 k( 168) = ( 0.4006823 0.4460162 0.2519933), wk = 0.0032680 k( 169) = ( 0.3935882 0.4625588 0.2699928), wk = 0.0032680 k( 170) = ( 0.3864940 0.4791013 0.2879923), wk = 0.0032680 k( 171) = ( 0.3793999 0.4956439 0.3059919), wk = 0.0032680 k( 172) = ( 0.3723058 0.5121864 0.3239914), wk = 0.0032680 k( 173) = ( 0.3652117 0.5287290 0.3419909), wk = 0.0032680 k( 174) = ( 0.3581175 0.5452716 0.3599905), wk = 0.0032680 k( 175) = ( 0.3510234 0.5618141 0.3779900), wk = 0.0032680 k( 176) = ( 0.3439293 0.5783567 0.3959895), wk = 0.0032680 k( 177) = ( 0.3368352 0.5948992 0.4139890), wk = 0.0032680 k( 178) = ( 0.3297410 0.6114418 0.4319885), wk = 0.0032680 k( 179) = ( 0.3226469 0.6279843 0.4499880), wk = 0.0032680 k( 180) = ( 0.3155528 0.6445269 0.4679876), wk = 0.0032680 k( 181) = ( 0.3084587 0.6610694 0.4859871), wk = 0.0032680 k( 182) = ( 0.3013646 0.6776120 0.5039866), wk = 0.0032680 k( 183) = ( 0.2942704 0.6941546 0.5219862), wk = 0.0032680 k( 184) = ( 0.2871763 0.7106971 0.5399857), wk = 0.0032680 k( 185) = ( 0.2800822 0.7272397 0.5579852), wk = 0.0032680 k( 186) = ( 0.2729880 0.7437822 0.5759847), wk = 0.0032680 k( 187) = ( 0.2729880 0.7437822 0.5759847), wk = 0.0032680 k( 188) = ( 0.2502391 0.7393152 0.5808452), wk = 0.0032680 k( 189) = ( 0.2274900 0.7348481 0.5857058), wk = 0.0032680 k( 190) = ( 0.2047410 0.7303810 0.5905663), wk = 0.0032680 k( 191) = ( 0.1819920 0.7259139 0.5954268), wk = 0.0032680 k( 192) = ( 0.1592430 0.7214468 0.6002873), wk = 0.0032680 k( 193) = ( 0.1364940 0.7169797 0.6051479), wk = 0.0032680 k( 194) = ( 0.1137450 0.7125126 0.6100084), wk = 0.0032680 k( 195) = ( 0.0909960 0.7080455 0.6148689), wk = 0.0032680 k( 196) = ( 0.0682470 0.7035784 0.6197294), wk = 0.0032680 k( 197) = ( 0.0454980 0.6991113 0.6245900), wk = 0.0032680 k( 198) = ( 0.0227490 0.6946442 0.6294505), wk = 0.0032680 k( 199) = ( 0.0000000 0.6901771 0.6343110), wk = 0.0032680 k( 200) = ( 0.0000000 0.6901771 0.6343110), wk = 0.0032680 k( 201) = ( 0.0071429 0.6735209 0.6524342), wk = 0.0032680 k( 202) = ( 0.0142857 0.6568648 0.6705573), wk = 0.0032680 k( 203) = ( 0.0214286 0.6402085 0.6886805), wk = 0.0032680 k( 204) = ( 0.0285714 0.6235523 0.7068037), wk = 0.0032680 k( 205) = ( 0.0357143 0.6068961 0.7249269), wk = 0.0032680 k( 206) = ( 0.0428571 0.5902400 0.7430500), wk = 0.0032680 k( 207) = ( 0.0500000 0.5735838 0.7611732), wk = 0.0032680 k( 208) = ( 0.0571429 0.5569275 0.7792964), wk = 0.0032680 k( 209) = ( 0.0642857 0.5402714 0.7974195), wk = 0.0032680 k( 210) = ( 0.0714286 0.5236152 0.8155427), wk = 0.0032680 k( 211) = ( 0.0785714 0.5069590 0.8336659), wk = 0.0032680 k( 212) = ( 0.0857143 0.4903027 0.8517891), wk = 0.0032680 k( 213) = ( 0.0928571 0.4736466 0.8699122), wk = 0.0032680 k( 214) = ( 0.1000000 0.4569904 0.8880354), wk = 0.0032680 k( 215) = ( 0.1071429 0.4403342 0.9061586), wk = 0.0032680 k( 216) = ( 0.1142857 0.4236780 0.9242817), wk = 0.0032680 k( 217) = ( 0.1214286 0.4070218 0.9424049), wk = 0.0032680 k( 218) = ( 0.1285714 0.3903656 0.9605281), wk = 0.0032680 k( 219) = ( 0.1357143 0.3737094 0.9786513), wk = 0.0032680 k( 220) = ( 0.1428571 0.3570532 0.9967744), wk = 0.0032680 k( 221) = ( 0.1500000 0.3403970 1.0148976), wk = 0.0032680 k( 222) = ( 0.1571429 0.3237408 1.0330208), wk = 0.0032680 k( 223) = ( 0.1642857 0.3070846 1.0511440), wk = 0.0032680 k( 224) = ( 0.1714286 0.2904284 1.0692671), wk = 0.0032680 k( 225) = ( 0.1785714 0.2737722 1.0873903), wk = 0.0032680 k( 226) = ( 0.1857143 0.2571160 1.1055135), wk = 0.0032680 k( 227) = ( 0.1928571 0.2404598 1.1236366), wk = 0.0032680 k( 228) = ( 0.2000000 0.2238036 1.1417598), wk = 0.0032680 k( 229) = ( 0.2071429 0.2071474 1.1598830), wk = 0.0032680 k( 230) = ( 0.2142857 0.1904912 1.1780062), wk = 0.0032680 k( 231) = ( 0.2214286 0.1738350 1.1961293), wk = 0.0032680 k( 232) = ( 0.2285714 0.1571788 1.2142525), wk = 0.0032680 k( 233) = ( 0.2357143 0.1405226 1.2323757), wk = 0.0032680 k( 234) = ( 0.2428571 0.1238664 1.2504988), wk = 0.0032680 k( 235) = ( 0.2500000 0.1072102 1.2686220), wk = 0.0032680 k( 236) = ( 0.2500000 0.1072102 1.2686220), wk = 0.0032680 k( 237) = ( 0.2708333 0.1161444 1.2589010), wk = 0.0032680 k( 238) = ( 0.2916667 0.1250786 1.2491799), wk = 0.0032680 k( 239) = ( 0.3125000 0.1340127 1.2394589), wk = 0.0032680 k( 240) = ( 0.3333333 0.1429469 1.2297378), wk = 0.0032680 k( 241) = ( 0.3541667 0.1518811 1.2200168), wk = 0.0032680 k( 242) = ( 0.3750000 0.1608153 1.2102957), wk = 0.0032680 k( 243) = ( 0.3958333 0.1697495 1.2005747), wk = 0.0032680 k( 244) = ( 0.4166667 0.1786837 1.1908536), wk = 0.0032680 k( 245) = ( 0.4375000 0.1876178 1.1811326), wk = 0.0032680 k( 246) = ( 0.4583333 0.1965520 1.1714115), wk = 0.0032680 k( 247) = ( 0.4791667 0.2054862 1.1616905), wk = 0.0032680 k( 248) = ( 0.5000000 0.2144204 1.1519694), wk = 0.0032680 k( 249) = ( 0.5000000 0.2144204 1.1519694), wk = 0.0032680 k( 250) = ( 0.5000000 0.2144204 1.1263701), wk = 0.0032680 k( 251) = ( 0.5000000 0.2144204 1.1007708), wk = 0.0032680 k( 252) = ( 0.5000000 0.2144204 1.0751715), wk = 0.0032680 k( 253) = ( 0.5000000 0.2144204 1.0495722), wk = 0.0032680 k( 254) = ( 0.5000000 0.2144204 1.0239728), wk = 0.0032680 k( 255) = ( 0.5000000 0.2144204 0.9983735), wk = 0.0032680 k( 256) = ( 0.5000000 0.2144204 0.9727742), wk = 0.0032680 k( 257) = ( 0.5000000 0.2144204 0.9471749), wk = 0.0032680 k( 258) = ( 0.5000000 0.2144204 0.9215755), wk = 0.0032680 k( 259) = ( 0.5000000 0.2144204 0.8959762), wk = 0.0032680 k( 260) = ( 0.5000000 0.2144204 0.8703769), wk = 0.0032680 k( 261) = ( 0.5000000 0.2144204 0.8447776), wk = 0.0032680 k( 262) = ( 0.5000000 0.2144204 0.8191783), wk = 0.0032680 k( 263) = ( 0.5000000 0.2144204 0.7935789), wk = 0.0032680 k( 264) = ( 0.5000000 0.2144204 0.7679796), wk = 0.0032680 k( 265) = ( 0.5000000 0.2144204 0.7423803), wk = 0.0032680 k( 266) = ( 0.5000000 0.2144204 0.7167810), wk = 0.0032680 k( 267) = ( 0.5000000 0.2144204 0.6911817), wk = 0.0032680 k( 268) = ( 0.5000000 0.2144204 0.6655823), wk = 0.0032680 k( 269) = ( 0.5000000 0.2144204 0.6399830), wk = 0.0032680 k( 270) = ( 0.5000000 0.2144204 0.6143837), wk = 0.0032680 k( 271) = ( 0.5000000 0.2144204 0.5887844), wk = 0.0032680 k( 272) = ( 0.5000000 0.2144204 0.5631851), wk = 0.0032680 k( 273) = ( 0.5000000 0.2144204 0.5375857), wk = 0.0032680 k( 274) = ( 0.5000000 0.2144204 0.5119864), wk = 0.0032680 k( 275) = ( 0.5000000 0.2144204 0.4863871), wk = 0.0032680 k( 276) = ( 0.5000000 0.2144204 0.4607878), wk = 0.0032680 k( 277) = ( 0.5000000 0.2144204 0.4351885), wk = 0.0032680 k( 278) = ( 0.5000000 0.2144204 0.4095891), wk = 0.0032680 k( 279) = ( 0.5000000 0.2144204 0.3839898), wk = 0.0032680 k( 280) = ( 0.5000000 0.2144204 0.3583905), wk = 0.0032680 k( 281) = ( 0.5000000 0.2144204 0.3327912), wk = 0.0032680 k( 282) = ( 0.5000000 0.2144204 0.3071918), wk = 0.0032680 k( 283) = ( 0.5000000 0.2144204 0.2815925), wk = 0.0032680 k( 284) = ( 0.5000000 0.2144204 0.2559932), wk = 0.0032680 k( 285) = ( 0.5000000 0.2144204 0.2303939), wk = 0.0032680 k( 286) = ( 0.5000000 0.2144204 0.2047946), wk = 0.0032680 k( 287) = ( 0.5000000 0.2144204 0.1791952), wk = 0.0032680 k( 288) = ( 0.5000000 0.2144204 0.1535959), wk = 0.0032680 k( 289) = ( 0.5000000 0.2144204 0.1279966), wk = 0.0032680 k( 290) = ( 0.5000000 0.2144204 0.1023973), wk = 0.0032680 k( 291) = ( 0.5000000 0.2144204 0.0767980), wk = 0.0032680 k( 292) = ( 0.5000000 0.2144204 0.0511986), wk = 0.0032680 k( 293) = ( 0.5000000 0.2144204 0.0255993), wk = 0.0032680 k( 294) = ( 0.5000000 0.2144204 0.0000000), wk = 0.0032680 k( 295) = ( 0.0000000 0.0000000 1.2686220), wk = 0.0032680 k( 296) = ( 0.0227273 0.0097464 1.2686220), wk = 0.0032680 k( 297) = ( 0.0454546 0.0194928 1.2686220), wk = 0.0032680 k( 298) = ( 0.0681818 0.0292391 1.2686220), wk = 0.0032680 k( 299) = ( 0.0909091 0.0389855 1.2686220), wk = 0.0032680 k( 300) = ( 0.1136364 0.0487319 1.2686220), wk = 0.0032680 k( 301) = ( 0.1363636 0.0584783 1.2686220), wk = 0.0032680 k( 302) = ( 0.1590909 0.0682247 1.2686220), wk = 0.0032680 k( 303) = ( 0.1818182 0.0779711 1.2686220), wk = 0.0032680 k( 304) = ( 0.2045454 0.0877174 1.2686220), wk = 0.0032680 k( 305) = ( 0.2272727 0.0974638 1.2686220), wk = 0.0032680 k( 306) = ( 0.2500000 0.1072102 1.2686220), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0032680 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0032680 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0032680 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0032680 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0032680 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0032680 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0032680 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0032680 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0032680 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0032680 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0032680 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0032680 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0032680 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0032680 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0032680 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0032680 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032680 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0032680 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0032680 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0032680 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0032680 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0032680 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0032680 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0032680 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0032680 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0032680 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0032680 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0032680 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0032680 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0032680 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0032680 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0032680 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0032680 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0032680 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0032680 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0032680 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0032680 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0032680 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0032680 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 53) = ( -0.0091952 0.0091952 0.5000000), wk = 0.0032680 k( 54) = ( -0.0183904 0.0183904 0.5000000), wk = 0.0032680 k( 55) = ( -0.0275857 0.0275857 0.5000000), wk = 0.0032680 k( 56) = ( -0.0367809 0.0367809 0.5000000), wk = 0.0032680 k( 57) = ( -0.0459761 0.0459761 0.5000000), wk = 0.0032680 k( 58) = ( -0.0459761 0.0459761 0.5000000), wk = 0.0032680 k( 59) = ( -0.0530702 0.0530702 0.4929059), wk = 0.0032680 k( 60) = ( -0.0601643 0.0601644 0.4858117), wk = 0.0032680 k( 61) = ( -0.0672585 0.0672585 0.4787176), wk = 0.0032680 k( 62) = ( -0.0743526 0.0743526 0.4716235), wk = 0.0032680 k( 63) = ( -0.0814467 0.0814467 0.4645294), wk = 0.0032680 k( 64) = ( -0.0885408 0.0885408 0.4574353), wk = 0.0032680 k( 65) = ( -0.0956350 0.0956350 0.4503411), wk = 0.0032680 k( 66) = ( -0.1027291 0.1027291 0.4432470), wk = 0.0032680 k( 67) = ( -0.1098232 0.1098232 0.4361529), wk = 0.0032680 k( 68) = ( -0.1169173 0.1169173 0.4290588), wk = 0.0032680 k( 69) = ( -0.1240115 0.1240115 0.4219646), wk = 0.0032680 k( 70) = ( -0.1311056 0.1311056 0.4148705), wk = 0.0032680 k( 71) = ( -0.1381997 0.1381997 0.4077764), wk = 0.0032680 k( 72) = ( -0.1452938 0.1452938 0.4006823), wk = 0.0032680 k( 73) = ( -0.1523879 0.1523880 0.3935882), wk = 0.0032680 k( 74) = ( -0.1594821 0.1594821 0.3864940), wk = 0.0032680 k( 75) = ( -0.1665762 0.1665762 0.3793999), wk = 0.0032680 k( 76) = ( -0.1736703 0.1736703 0.3723058), wk = 0.0032680 k( 77) = ( -0.1807644 0.1807644 0.3652117), wk = 0.0032680 k( 78) = ( -0.1878586 0.1878586 0.3581175), wk = 0.0032680 k( 79) = ( -0.1949527 0.1949527 0.3510234), wk = 0.0032680 k( 80) = ( -0.2020468 0.2020468 0.3439293), wk = 0.0032680 k( 81) = ( -0.2091409 0.2091409 0.3368352), wk = 0.0032680 k( 82) = ( -0.2162351 0.2162351 0.3297410), wk = 0.0032680 k( 83) = ( -0.2233292 0.2233292 0.3226469), wk = 0.0032680 k( 84) = ( -0.2304233 0.2304233 0.3155528), wk = 0.0032680 k( 85) = ( -0.2375174 0.2375174 0.3084587), wk = 0.0032680 k( 86) = ( -0.2446116 0.2446116 0.3013646), wk = 0.0032680 k( 87) = ( -0.2517057 0.2517057 0.2942704), wk = 0.0032680 k( 88) = ( -0.2587998 0.2587998 0.2871763), wk = 0.0032680 k( 89) = ( -0.2658939 0.2658939 0.2800822), wk = 0.0032680 k( 90) = ( -0.2729880 0.2729881 0.2729880), wk = 0.0032680 k( 91) = ( -0.2729880 0.2729881 0.2729880), wk = 0.0032680 k( 92) = ( -0.2659884 0.2659884 0.2659884), wk = 0.0032680 k( 93) = ( -0.2589887 0.2589887 0.2589887), wk = 0.0032680 k( 94) = ( -0.2519890 0.2519890 0.2519890), wk = 0.0032680 k( 95) = ( -0.2449893 0.2449893 0.2449893), wk = 0.0032680 k( 96) = ( -0.2379896 0.2379896 0.2379896), wk = 0.0032680 k( 97) = ( -0.2309899 0.2309899 0.2309899), wk = 0.0032680 k( 98) = ( -0.2239902 0.2239902 0.2239902), wk = 0.0032680 k( 99) = ( -0.2169905 0.2169905 0.2169905), wk = 0.0032680 k( 100) = ( -0.2099908 0.2099908 0.2099908), wk = 0.0032680 k( 101) = ( -0.2029911 0.2029911 0.2029911), wk = 0.0032680 k( 102) = ( -0.1959914 0.1959914 0.1959914), wk = 0.0032680 k( 103) = ( -0.1889917 0.1889917 0.1889917), wk = 0.0032680 k( 104) = ( -0.1819920 0.1819920 0.1819920), wk = 0.0032680 k( 105) = ( -0.1749923 0.1749923 0.1749923), wk = 0.0032680 k( 106) = ( -0.1679926 0.1679927 0.1679926), wk = 0.0032680 k( 107) = ( -0.1609929 0.1609930 0.1609929), wk = 0.0032680 k( 108) = ( -0.1539933 0.1539933 0.1539933), wk = 0.0032680 k( 109) = ( -0.1469936 0.1469936 0.1469936), wk = 0.0032680 k( 110) = ( -0.1399939 0.1399939 0.1399939), wk = 0.0032680 k( 111) = ( -0.1329942 0.1329942 0.1329942), wk = 0.0032680 k( 112) = ( -0.1259945 0.1259945 0.1259945), wk = 0.0032680 k( 113) = ( -0.1189948 0.1189948 0.1189948), wk = 0.0032680 k( 114) = ( -0.1119951 0.1119951 0.1119951), wk = 0.0032680 k( 115) = ( -0.1049954 0.1049954 0.1049954), wk = 0.0032680 k( 116) = ( -0.0979957 0.0979957 0.0979957), wk = 0.0032680 k( 117) = ( -0.0909960 0.0909960 0.0909960), wk = 0.0032680 k( 118) = ( -0.0839963 0.0839963 0.0839963), wk = 0.0032680 k( 119) = ( -0.0769966 0.0769966 0.0769966), wk = 0.0032680 k( 120) = ( -0.0699969 0.0699969 0.0699969), wk = 0.0032680 k( 121) = ( -0.0629972 0.0629972 0.0629972), wk = 0.0032680 k( 122) = ( -0.0559976 0.0559976 0.0559975), wk = 0.0032680 k( 123) = ( -0.0489979 0.0489979 0.0489979), wk = 0.0032680 k( 124) = ( -0.0419982 0.0419982 0.0419982), wk = 0.0032680 k( 125) = ( -0.0349985 0.0349985 0.0349985), wk = 0.0032680 k( 126) = ( -0.0279988 0.0279988 0.0279988), wk = 0.0032680 k( 127) = ( -0.0209991 0.0209991 0.0209991), wk = 0.0032680 k( 128) = ( -0.0139994 0.0139994 0.0139994), wk = 0.0032680 k( 129) = ( -0.0069997 0.0069997 0.0069997), wk = 0.0032680 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 132) = ( 0.0227273 0.0227273 -0.0227273), wk = 0.0032680 k( 133) = ( 0.0454546 0.0454546 -0.0454545), wk = 0.0032680 k( 134) = ( 0.0681818 0.0681818 -0.0681818), wk = 0.0032680 k( 135) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0032680 k( 136) = ( 0.1136364 0.1136364 -0.1136364), wk = 0.0032680 k( 137) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0032680 k( 138) = ( 0.1590909 0.1590909 -0.1590909), wk = 0.0032680 k( 139) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0032680 k( 140) = ( 0.2045454 0.2045455 -0.2045454), wk = 0.0032680 k( 141) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0032680 k( 142) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0032680 k( 143) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0032680 k( 144) = ( 0.2954545 0.2954546 -0.2954545), wk = 0.0032680 k( 145) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0032680 k( 146) = ( 0.3409091 0.3409091 -0.3409091), wk = 0.0032680 k( 147) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0032680 k( 148) = ( 0.3863636 0.3863636 -0.3863636), wk = 0.0032680 k( 149) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0032680 k( 150) = ( 0.4318182 0.4318182 -0.4318182), wk = 0.0032680 k( 151) = ( 0.4545455 0.4545455 -0.4545454), wk = 0.0032680 k( 152) = ( 0.4772727 0.4772727 -0.4772727), wk = 0.0032680 k( 153) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032680 k( 154) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032680 k( 155) = ( 0.4929059 0.5070941 -0.4929059), wk = 0.0032680 k( 156) = ( 0.4858117 0.5141883 -0.4858117), wk = 0.0032680 k( 157) = ( 0.4787176 0.5212824 -0.4787176), wk = 0.0032680 k( 158) = ( 0.4716235 0.5283765 -0.4716235), wk = 0.0032680 k( 159) = ( 0.4645294 0.5354706 -0.4645294), wk = 0.0032680 k( 160) = ( 0.4574353 0.5425647 -0.4574353), wk = 0.0032680 k( 161) = ( 0.4503411 0.5496589 -0.4503411), wk = 0.0032680 k( 162) = ( 0.4432470 0.5567530 -0.4432470), wk = 0.0032680 k( 163) = ( 0.4361529 0.5638471 -0.4361529), wk = 0.0032680 k( 164) = ( 0.4290588 0.5709412 -0.4290588), wk = 0.0032680 k( 165) = ( 0.4219646 0.5780354 -0.4219646), wk = 0.0032680 k( 166) = ( 0.4148705 0.5851295 -0.4148705), wk = 0.0032680 k( 167) = ( 0.4077764 0.5922236 -0.4077764), wk = 0.0032680 k( 168) = ( 0.4006823 0.5993177 -0.4006823), wk = 0.0032680 k( 169) = ( 0.3935882 0.6064118 -0.3935882), wk = 0.0032680 k( 170) = ( 0.3864940 0.6135060 -0.3864940), wk = 0.0032680 k( 171) = ( 0.3793999 0.6206001 -0.3793999), wk = 0.0032680 k( 172) = ( 0.3723058 0.6276942 -0.3723058), wk = 0.0032680 k( 173) = ( 0.3652117 0.6347883 -0.3652117), wk = 0.0032680 k( 174) = ( 0.3581175 0.6418825 -0.3581175), wk = 0.0032680 k( 175) = ( 0.3510234 0.6489766 -0.3510234), wk = 0.0032680 k( 176) = ( 0.3439293 0.6560707 -0.3439293), wk = 0.0032680 k( 177) = ( 0.3368352 0.6631648 -0.3368352), wk = 0.0032680 k( 178) = ( 0.3297410 0.6702590 -0.3297410), wk = 0.0032680 k( 179) = ( 0.3226469 0.6773531 -0.3226469), wk = 0.0032680 k( 180) = ( 0.3155528 0.6844472 -0.3155528), wk = 0.0032680 k( 181) = ( 0.3084587 0.6915413 -0.3084587), wk = 0.0032680 k( 182) = ( 0.3013646 0.6986355 -0.3013645), wk = 0.0032680 k( 183) = ( 0.2942704 0.7057296 -0.2942704), wk = 0.0032680 k( 184) = ( 0.2871763 0.7128237 -0.2871763), wk = 0.0032680 k( 185) = ( 0.2800822 0.7199178 -0.2800822), wk = 0.0032680 k( 186) = ( 0.2729880 0.7270120 -0.2729881), wk = 0.0032680 k( 187) = ( 0.2729880 0.7270120 -0.2729881), wk = 0.0032680 k( 188) = ( 0.2502391 0.7080943 -0.2502390), wk = 0.0032680 k( 189) = ( 0.2274900 0.6891766 -0.2274900), wk = 0.0032680 k( 190) = ( 0.2047410 0.6702590 -0.2047410), wk = 0.0032680 k( 191) = ( 0.1819920 0.6513413 -0.1819920), wk = 0.0032680 k( 192) = ( 0.1592430 0.6324236 -0.1592430), wk = 0.0032680 k( 193) = ( 0.1364940 0.6135060 -0.1364940), wk = 0.0032680 k( 194) = ( 0.1137450 0.5945883 -0.1137450), wk = 0.0032680 k( 195) = ( 0.0909960 0.5756707 -0.0909960), wk = 0.0032680 k( 196) = ( 0.0682470 0.5567530 -0.0682470), wk = 0.0032680 k( 197) = ( 0.0454980 0.5378353 -0.0454980), wk = 0.0032680 k( 198) = ( 0.0227490 0.5189177 -0.0227490), wk = 0.0032680 k( 199) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 200) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 201) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0032680 k( 202) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0032680 k( 203) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0032680 k( 204) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0032680 k( 205) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0032680 k( 206) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0032680 k( 207) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0032680 k( 208) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0032680 k( 209) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0032680 k( 210) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0032680 k( 211) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0032680 k( 212) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0032680 k( 213) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0032680 k( 214) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0032680 k( 215) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0032680 k( 216) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0032680 k( 217) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0032680 k( 218) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0032680 k( 219) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0032680 k( 220) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0032680 k( 221) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0032680 k( 222) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0032680 k( 223) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0032680 k( 224) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0032680 k( 225) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0032680 k( 226) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0032680 k( 227) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0032680 k( 228) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0032680 k( 229) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0032680 k( 230) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0032680 k( 231) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0032680 k( 232) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0032680 k( 233) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0032680 k( 234) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0032680 k( 235) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 236) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 237) = ( 0.2708333 0.2708333 0.2253353), wk = 0.0032680 k( 238) = ( 0.2916667 0.2916667 0.2006707), wk = 0.0032680 k( 239) = ( 0.3125000 0.3125000 0.1760060), wk = 0.0032680 k( 240) = ( 0.3333333 0.3333333 0.1513413), wk = 0.0032680 k( 241) = ( 0.3541667 0.3541667 0.1266766), wk = 0.0032680 k( 242) = ( 0.3750000 0.3750000 0.1020120), wk = 0.0032680 k( 243) = ( 0.3958333 0.3958333 0.0773473), wk = 0.0032680 k( 244) = ( 0.4166667 0.4166667 0.0526826), wk = 0.0032680 k( 245) = ( 0.4375000 0.4375000 0.0280179), wk = 0.0032680 k( 246) = ( 0.4583333 0.4583333 0.0033533), wk = 0.0032680 k( 247) = ( 0.4791667 0.4791667 -0.0213114), wk = 0.0032680 k( 248) = ( 0.5000000 0.5000000 -0.0459761), wk = 0.0032680 k( 249) = ( 0.5000000 0.5000000 -0.0459761), wk = 0.0032680 k( 250) = ( 0.5000000 0.5000000 -0.0560655), wk = 0.0032680 k( 251) = ( 0.5000000 0.5000000 -0.0661549), wk = 0.0032680 k( 252) = ( 0.5000000 0.5000000 -0.0762444), wk = 0.0032680 k( 253) = ( 0.5000000 0.5000000 -0.0863338), wk = 0.0032680 k( 254) = ( 0.5000000 0.5000000 -0.0964232), wk = 0.0032680 k( 255) = ( 0.5000000 0.5000000 -0.1065126), wk = 0.0032680 k( 256) = ( 0.5000000 0.5000000 -0.1166020), wk = 0.0032680 k( 257) = ( 0.5000000 0.5000000 -0.1266915), wk = 0.0032680 k( 258) = ( 0.5000000 0.5000000 -0.1367809), wk = 0.0032680 k( 259) = ( 0.5000000 0.5000000 -0.1468703), wk = 0.0032680 k( 260) = ( 0.5000000 0.5000000 -0.1569597), wk = 0.0032680 k( 261) = ( 0.5000000 0.5000000 -0.1670491), wk = 0.0032680 k( 262) = ( 0.5000000 0.5000000 -0.1771386), wk = 0.0032680 k( 263) = ( 0.5000000 0.5000000 -0.1872280), wk = 0.0032680 k( 264) = ( 0.5000000 0.5000000 -0.1973174), wk = 0.0032680 k( 265) = ( 0.5000000 0.5000000 -0.2074068), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.2174962), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 -0.2275857), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 -0.2376751), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 -0.2477645), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 -0.2578539), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 -0.2679433), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 -0.2780328), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 -0.2881222), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 -0.2982116), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 -0.3083010), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 -0.3183904), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 -0.3284799), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 -0.3385693), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 -0.3486587), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 -0.3587481), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 -0.3688375), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 -0.3789270), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 -0.3890164), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 -0.3991058), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 -0.4091952), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 -0.4192846), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 -0.4293741), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 -0.4394635), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 -0.4495529), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 -0.4596423), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 -0.4697317), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 -0.4798212), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 -0.4899106), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032680 k( 295) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032680 k( 296) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0032680 k( 297) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0032680 k( 298) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0032680 k( 299) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0032680 k( 300) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0032680 k( 301) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0032680 k( 302) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0032680 k( 303) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0032680 k( 304) = ( 0.2045454 0.2045455 0.2954546), wk = 0.0032680 k( 305) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0032680 k( 306) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 Dense grid: 78153 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 42861 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 310, 40) NL pseudopotentials 0.26 Mb ( 155, 110) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2172) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 310, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 110, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Rb2CaH4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.5 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 6.3 secs Computing kpt #: 4 total cpu time spent up to now is 7.4 secs Computing kpt #: 5 total cpu time spent up to now is 8.3 secs Computing kpt #: 6 total cpu time spent up to now is 9.3 secs Computing kpt #: 7 total cpu time spent up to now is 10.3 secs Computing kpt #: 8 total cpu time spent up to now is 11.4 secs Computing kpt #: 9 total cpu time spent up to now is 12.5 secs Computing kpt #: 10 total cpu time spent up to now is 13.5 secs Computing kpt #: 11 total cpu time spent up to now is 14.5 secs Computing kpt #: 12 total cpu time spent up to now is 15.4 secs Computing kpt #: 13 total cpu time spent up to now is 16.2 secs Computing kpt #: 14 total cpu time spent up to now is 17.1 secs Computing kpt #: 15 total cpu time spent up to now is 17.9 secs Computing kpt #: 16 total cpu time spent up to now is 18.8 secs Computing kpt #: 17 total cpu time spent up to now is 19.6 secs Computing kpt #: 18 total cpu time spent up to now is 20.4 secs Computing kpt #: 19 total cpu time spent up to now is 21.3 secs Computing kpt #: 20 total cpu time spent up to now is 22.1 secs Computing kpt #: 21 total cpu time spent up to now is 22.9 secs Computing kpt #: 22 total cpu time spent up to now is 23.7 secs Computing kpt #: 23 total cpu time spent up to now is 24.5 secs Computing kpt #: 24 total cpu time spent up to now is 25.3 secs Computing kpt #: 25 total cpu time spent up to now is 26.1 secs Computing kpt #: 26 total cpu time spent up to now is 26.9 secs Computing kpt #: 27 total cpu time spent up to now is 27.6 secs Computing kpt #: 28 total cpu time spent up to now is 28.4 secs Computing kpt #: 29 total cpu time spent up to now is 29.2 secs Computing kpt #: 30 total cpu time spent up to now is 30.0 secs Computing kpt #: 31 total cpu time spent up to now is 30.7 secs Computing kpt #: 32 total cpu time spent up to now is 31.5 secs Computing kpt #: 33 total cpu time spent up to now is 32.2 secs Computing kpt #: 34 total cpu time spent up to now is 33.0 secs Computing kpt #: 35 total cpu time spent up to now is 33.7 secs Computing kpt #: 36 total cpu time spent up to now is 34.4 secs Computing kpt #: 37 total cpu time spent up to now is 35.2 secs Computing kpt #: 38 total cpu time spent up to now is 35.9 secs Computing kpt #: 39 total cpu time spent up to now is 36.7 secs Computing kpt #: 40 total cpu time spent up to now is 37.4 secs Computing kpt #: 41 total cpu time spent up to now is 38.2 secs Computing kpt #: 42 total cpu time spent up to now is 38.9 secs Computing kpt #: 43 total cpu time spent up to now is 39.7 secs Computing kpt #: 44 total cpu time spent up to now is 40.4 secs Computing kpt #: 45 total cpu time spent up to now is 41.2 secs Computing kpt #: 46 total cpu time spent up to now is 41.9 secs Computing kpt #: 47 total cpu time spent up to now is 42.7 secs Computing kpt #: 48 total cpu time spent up to now is 43.5 secs Computing kpt #: 49 total cpu time spent up to now is 44.2 secs Computing kpt #: 50 total cpu time spent up to now is 45.0 secs Computing kpt #: 51 total cpu time spent up to now is 45.7 secs Computing kpt #: 52 total cpu time spent up to now is 46.5 secs Computing kpt #: 53 total cpu time spent up to now is 47.1 secs Computing kpt #: 54 total cpu time spent up to now is 47.8 secs Computing kpt #: 55 total cpu time spent up to now is 48.6 secs Computing kpt #: 56 total cpu time spent up to now is 49.4 secs Computing kpt #: 57 total cpu time spent up to now is 50.1 secs Computing kpt #: 58 total cpu time spent up to now is 50.9 secs Computing kpt #: 59 total cpu time spent up to now is 51.7 secs Computing kpt #: 60 total cpu time spent up to now is 52.4 secs Computing kpt #: 61 total cpu time spent up to now is 53.2 secs Computing kpt #: 62 total cpu time spent up to now is 54.0 secs Computing kpt #: 63 total cpu time spent up to now is 54.7 secs Computing kpt #: 64 total cpu time spent up to now is 55.5 secs Computing kpt #: 65 total cpu time spent up to now is 56.3 secs Computing kpt #: 66 total cpu time spent up to now is 57.1 secs Computing kpt #: 67 total cpu time spent up to now is 57.8 secs Computing kpt #: 68 total cpu time spent up to now is 58.6 secs Computing kpt #: 69 total cpu time spent up to now is 59.4 secs Computing kpt #: 70 total cpu time spent up to now is 60.1 secs Computing kpt #: 71 total cpu time spent up to now is 60.9 secs Computing kpt #: 72 total cpu time spent up to now is 61.8 secs Computing kpt #: 73 total cpu time spent up to now is 62.5 secs Computing kpt #: 74 total cpu time spent up to now is 63.4 secs Computing kpt #: 75 total cpu time spent up to now is 64.2 secs Computing kpt #: 76 total cpu time spent up to now is 65.0 secs Computing kpt #: 77 total cpu time spent up to now is 65.8 secs Computing kpt #: 78 total cpu time spent up to now is 66.6 secs Computing kpt #: 79 total cpu time spent up to now is 67.5 secs Computing kpt #: 80 total cpu time spent up to now is 68.3 secs Computing kpt #: 81 total cpu time spent up to now is 69.2 secs Computing kpt #: 82 total cpu time spent up to now is 70.0 secs Computing kpt #: 83 total cpu time spent up to now is 70.9 secs Computing kpt #: 84 total cpu time spent up to now is 71.7 secs Computing kpt #: 85 total cpu time spent up to now is 72.6 secs Computing kpt #: 86 total cpu time spent up to now is 73.5 secs Computing kpt #: 87 total cpu time spent up to now is 74.4 secs Computing kpt #: 88 total cpu time spent up to now is 75.3 secs Computing kpt #: 89 total cpu time spent up to now is 76.2 secs Computing kpt #: 90 total cpu time spent up to now is 77.1 secs Computing kpt #: 91 total cpu time spent up to now is 78.0 secs Computing kpt #: 92 total cpu time spent up to now is 78.8 secs Computing kpt #: 93 total cpu time spent up to now is 79.7 secs Computing kpt #: 94 total cpu time spent up to now is 80.6 secs Computing kpt #: 95 total cpu time spent up to now is 81.5 secs Computing kpt #: 96 total cpu time spent up to now is 82.3 secs Computing kpt #: 97 total cpu time spent up to now is 83.2 secs Computing kpt #: 98 total cpu time spent up to now is 84.1 secs Computing kpt #: 99 total cpu time spent up to now is 85.0 secs Computing kpt #: 100 total cpu time spent up to now is 85.9 secs Computing kpt #: 101 total cpu time spent up to now is 86.7 secs Computing kpt #: 102 total cpu time spent up to now is 87.6 secs Computing kpt #: 103 total cpu time spent up to now is 88.5 secs Computing kpt #: 104 total cpu time spent up to now is 89.4 secs Computing kpt #: 105 total cpu time spent up to now is 90.3 secs Computing kpt #: 106 total cpu time spent up to now is 91.3 secs Computing kpt #: 107 total cpu time spent up to now is 92.5 secs Computing kpt #: 108 total cpu time spent up to now is 93.5 secs Computing kpt #: 109 total cpu time spent up to now is 94.4 secs Computing kpt #: 110 total cpu time spent up to now is 95.3 secs Computing kpt #: 111 total cpu time spent up to now is 96.2 secs Computing kpt #: 112 total cpu time spent up to now is 97.0 secs Computing kpt #: 113 total cpu time spent up to now is 97.9 secs Computing kpt #: 114 total cpu time spent up to now is 98.9 secs Computing kpt #: 115 total cpu time spent up to now is 99.9 secs Computing kpt #: 116 total cpu time spent up to now is 100.9 secs Computing kpt #: 117 total cpu time spent up to now is 101.9 secs Computing kpt #: 118 total cpu time spent up to now is 103.0 secs Computing kpt #: 119 total cpu time spent up to now is 104.1 secs Computing kpt #: 120 total cpu time spent up to now is 105.1 secs Computing kpt #: 121 total cpu time spent up to now is 106.1 secs Computing kpt #: 122 total cpu time spent up to now is 107.2 secs Computing kpt #: 123 total cpu time spent up to now is 108.2 secs Computing kpt #: 124 total cpu time spent up to now is 109.1 secs Computing kpt #: 125 total cpu time spent up to now is 110.1 secs Computing kpt #: 126 total cpu time spent up to now is 111.0 secs Computing kpt #: 127 total cpu time spent up to now is 112.0 secs Computing kpt #: 128 total cpu time spent up to now is 112.9 secs Computing kpt #: 129 total cpu time spent up to now is 113.9 secs Computing kpt #: 130 total cpu time spent up to now is 114.8 secs Computing kpt #: 131 total cpu time spent up to now is 115.7 secs Computing kpt #: 132 total cpu time spent up to now is 116.7 secs Computing kpt #: 133 total cpu time spent up to now is 117.6 secs Computing kpt #: 134 total cpu time spent up to now is 118.6 secs Computing kpt #: 135 total cpu time spent up to now is 119.5 secs Computing kpt #: 136 total cpu time spent up to now is 120.4 secs Computing kpt #: 137 total cpu time spent up to now is 121.4 secs Computing kpt #: 138 total cpu time spent up to now is 122.3 secs Computing kpt #: 139 total cpu time spent up to now is 123.3 secs Computing kpt #: 140 total cpu time spent up to now is 124.3 secs Computing kpt #: 141 total cpu time spent up to now is 125.2 secs Computing kpt #: 142 total cpu time spent up to now is 126.1 secs Computing kpt #: 143 total cpu time spent up to now is 127.1 secs Computing kpt #: 144 total cpu time spent up to now is 128.1 secs Computing kpt #: 145 total cpu time spent up to now is 129.1 secs Computing kpt #: 146 total cpu time spent up to now is 130.1 secs Computing kpt #: 147 total cpu time spent up to now is 131.1 secs Computing kpt #: 148 total cpu time spent up to now is 132.1 secs Computing kpt #: 149 total cpu time spent up to now is 133.1 secs Computing kpt #: 150 total cpu time spent up to now is 134.2 secs Computing kpt #: 151 total cpu time spent up to now is 135.3 secs Computing kpt #: 152 total cpu time spent up to now is 136.2 secs Computing kpt #: 153 total cpu time spent up to now is 137.2 secs Computing kpt #: 154 total cpu time spent up to now is 138.3 secs Computing kpt #: 155 total cpu time spent up to now is 139.3 secs Computing kpt #: 156 total cpu time spent up to now is 140.4 secs Computing kpt #: 157 total cpu time spent up to now is 141.3 secs Computing kpt #: 158 total cpu time spent up to now is 142.3 secs Computing kpt #: 159 total cpu time spent up to now is 143.4 secs Computing kpt #: 160 total cpu time spent up to now is 145.0 secs Computing kpt #: 161 total cpu time spent up to now is 146.1 secs Computing kpt #: 162 total cpu time spent up to now is 147.2 secs Computing kpt #: 163 total cpu time spent up to now is 148.3 secs Computing kpt #: 164 total cpu time spent up to now is 149.4 secs Computing kpt #: 165 total cpu time spent up to now is 150.5 secs Computing kpt #: 166 total cpu time spent up to now is 151.5 secs Computing kpt #: 167 total cpu time spent up to now is 152.6 secs Computing kpt #: 168 total cpu time spent up to now is 153.5 secs Computing kpt #: 169 total cpu time spent up to now is 154.6 secs Computing kpt #: 170 total cpu time spent up to now is 155.5 secs Computing kpt #: 171 total cpu time spent up to now is 156.4 secs Computing kpt #: 172 total cpu time spent up to now is 157.2 secs Computing kpt #: 173 total cpu time spent up to now is 158.1 secs Computing kpt #: 174 total cpu time spent up to now is 159.0 secs Computing kpt #: 175 total cpu time spent up to now is 159.9 secs Computing kpt #: 176 total cpu time spent up to now is 160.8 secs Computing kpt #: 177 total cpu time spent up to now is 161.7 secs Computing kpt #: 178 total cpu time spent up to now is 162.6 secs Computing kpt #: 179 total cpu time spent up to now is 163.4 secs Computing kpt #: 180 total cpu time spent up to now is 164.3 secs Computing kpt #: 181 total cpu time spent up to now is 165.3 secs Computing kpt #: 182 total cpu time spent up to now is 166.2 secs Computing kpt #: 183 total cpu time spent up to now is 167.2 secs Computing kpt #: 184 total cpu time spent up to now is 168.1 secs Computing kpt #: 185 total cpu time spent up to now is 168.9 secs Computing kpt #: 186 total cpu time spent up to now is 169.8 secs Computing kpt #: 187 total cpu time spent up to now is 170.7 secs Computing kpt #: 188 total cpu time spent up to now is 171.6 secs Computing kpt #: 189 total cpu time spent up to now is 172.6 secs Computing kpt #: 190 total cpu time spent up to now is 173.6 secs Computing kpt #: 191 total cpu time spent up to now is 174.5 secs Computing kpt #: 192 total cpu time spent up to now is 175.4 secs Computing kpt #: 193 total cpu time spent up to now is 176.4 secs Computing kpt #: 194 total cpu time spent up to now is 177.4 secs Computing kpt #: 195 total cpu time spent up to now is 178.3 secs Computing kpt #: 196 total cpu time spent up to now is 179.3 secs Computing kpt #: 197 total cpu time spent up to now is 180.3 secs Computing kpt #: 198 total cpu time spent up to now is 181.2 secs Computing kpt #: 199 total cpu time spent up to now is 182.2 secs Computing kpt #: 200 total cpu time spent up to now is 183.2 secs Computing kpt #: 201 total cpu time spent up to now is 184.1 secs Computing kpt #: 202 total cpu time spent up to now is 185.1 secs Computing kpt #: 203 total cpu time spent up to now is 186.0 secs Computing kpt #: 204 total cpu time spent up to now is 186.8 secs Computing kpt #: 205 total cpu time spent up to now is 187.7 secs Computing kpt #: 206 total cpu time spent up to now is 188.6 secs Computing kpt #: 207 total cpu time spent up to now is 189.4 secs Computing kpt #: 208 total cpu time spent up to now is 190.3 secs Computing kpt #: 209 total cpu time spent up to now is 191.1 secs Computing kpt #: 210 total cpu time spent up to now is 191.9 secs Computing kpt #: 211 total cpu time spent up to now is 192.8 secs Computing kpt #: 212 total cpu time spent up to now is 193.6 secs Computing kpt #: 213 total cpu time spent up to now is 194.4 secs Computing kpt #: 214 total cpu time spent up to now is 195.2 secs Computing kpt #: 215 total cpu time spent up to now is 196.0 secs Computing kpt #: 216 total cpu time spent up to now is 196.8 secs Computing kpt #: 217 total cpu time spent up to now is 197.7 secs Computing kpt #: 218 total cpu time spent up to now is 198.4 secs Computing kpt #: 219 total cpu time spent up to now is 199.3 secs Computing kpt #: 220 total cpu time spent up to now is 200.1 secs Computing kpt #: 221 total cpu time spent up to now is 200.9 secs Computing kpt #: 222 total cpu time spent up to now is 201.7 secs Computing kpt #: 223 total cpu time spent up to now is 202.5 secs Computing kpt #: 224 total cpu time spent up to now is 203.3 secs Computing kpt #: 225 total cpu time spent up to now is 204.1 secs Computing kpt #: 226 total cpu time spent up to now is 204.8 secs Computing kpt #: 227 total cpu time spent up to now is 205.6 secs Computing kpt #: 228 total cpu time spent up to now is 206.4 secs Computing kpt #: 229 total cpu time spent up to now is 207.2 secs Computing kpt #: 230 total cpu time spent up to now is 207.9 secs Computing kpt #: 231 total cpu time spent up to now is 208.8 secs Computing kpt #: 232 total cpu time spent up to now is 209.6 secs Computing kpt #: 233 total cpu time spent up to now is 210.4 secs Computing kpt #: 234 total cpu time spent up to now is 211.2 secs Computing kpt #: 235 total cpu time spent up to now is 212.0 secs Computing kpt #: 236 total cpu time spent up to now is 212.8 secs Computing kpt #: 237 total cpu time spent up to now is 213.6 secs Computing kpt #: 238 total cpu time spent up to now is 214.4 secs Computing kpt #: 239 total cpu time spent up to now is 215.2 secs Computing kpt #: 240 total cpu time spent up to now is 216.0 secs Computing kpt #: 241 total cpu time spent up to now is 216.8 secs Computing kpt #: 242 total cpu time spent up to now is 217.6 secs Computing kpt #: 243 total cpu time spent up to now is 218.4 secs Computing kpt #: 244 total cpu time spent up to now is 219.2 secs Computing kpt #: 245 total cpu time spent up to now is 220.0 secs Computing kpt #: 246 total cpu time spent up to now is 220.7 secs Computing kpt #: 247 total cpu time spent up to now is 221.5 secs Computing kpt #: 248 total cpu time spent up to now is 222.2 secs Computing kpt #: 249 total cpu time spent up to now is 223.0 secs Computing kpt #: 250 total cpu time spent up to now is 223.8 secs Computing kpt #: 251 total cpu time spent up to now is 224.5 secs Computing kpt #: 252 total cpu time spent up to now is 225.3 secs Computing kpt #: 253 total cpu time spent up to now is 226.1 secs Computing kpt #: 254 total cpu time spent up to now is 226.8 secs Computing kpt #: 255 total cpu time spent up to now is 227.6 secs Computing kpt #: 256 total cpu time spent up to now is 228.4 secs Computing kpt #: 257 total cpu time spent up to now is 229.1 secs Computing kpt #: 258 total cpu time spent up to now is 229.9 secs Computing kpt #: 259 total cpu time spent up to now is 230.7 secs Computing kpt #: 260 total cpu time spent up to now is 231.4 secs Computing kpt #: 261 total cpu time spent up to now is 232.2 secs Computing kpt #: 262 total cpu time spent up to now is 233.0 secs Computing kpt #: 263 total cpu time spent up to now is 233.7 secs Computing kpt #: 264 total cpu time spent up to now is 234.5 secs Computing kpt #: 265 total cpu time spent up to now is 235.3 secs Computing kpt #: 266 total cpu time spent up to now is 236.1 secs Computing kpt #: 267 total cpu time spent up to now is 236.9 secs Computing kpt #: 268 total cpu time spent up to now is 237.6 secs Computing kpt #: 269 total cpu time spent up to now is 238.4 secs Computing kpt #: 270 total cpu time spent up to now is 239.1 secs Computing kpt #: 271 total cpu time spent up to now is 239.9 secs Computing kpt #: 272 total cpu time spent up to now is 240.7 secs Computing kpt #: 273 total cpu time spent up to now is 241.5 secs Computing kpt #: 274 total cpu time spent up to now is 242.3 secs Computing kpt #: 275 total cpu time spent up to now is 243.1 secs Computing kpt #: 276 total cpu time spent up to now is 243.9 secs Computing kpt #: 277 total cpu time spent up to now is 244.7 secs Computing kpt #: 278 total cpu time spent up to now is 245.5 secs Computing kpt #: 279 total cpu time spent up to now is 246.4 secs Computing kpt #: 280 total cpu time spent up to now is 247.2 secs Computing kpt #: 281 total cpu time spent up to now is 248.1 secs Computing kpt #: 282 total cpu time spent up to now is 249.0 secs Computing kpt #: 283 total cpu time spent up to now is 249.8 secs Computing kpt #: 284 total cpu time spent up to now is 250.7 secs Computing kpt #: 285 total cpu time spent up to now is 251.6 secs Computing kpt #: 286 total cpu time spent up to now is 252.5 secs Computing kpt #: 287 total cpu time spent up to now is 253.4 secs Computing kpt #: 288 total cpu time spent up to now is 254.5 secs Computing kpt #: 289 total cpu time spent up to now is 255.6 secs Computing kpt #: 290 total cpu time spent up to now is 256.5 secs Computing kpt #: 291 total cpu time spent up to now is 257.5 secs Computing kpt #: 292 total cpu time spent up to now is 258.5 secs Computing kpt #: 293 total cpu time spent up to now is 259.6 secs Computing kpt #: 294 total cpu time spent up to now is 260.7 secs Computing kpt #: 295 total cpu time spent up to now is 261.4 secs Computing kpt #: 296 total cpu time spent up to now is 262.1 secs Computing kpt #: 297 total cpu time spent up to now is 262.9 secs Computing kpt #: 298 total cpu time spent up to now is 263.7 secs Computing kpt #: 299 total cpu time spent up to now is 264.5 secs Computing kpt #: 300 total cpu time spent up to now is 265.2 secs Computing kpt #: 301 total cpu time spent up to now is 266.0 secs Computing kpt #: 302 total cpu time spent up to now is 266.8 secs Computing kpt #: 303 total cpu time spent up to now is 267.6 secs Computing kpt #: 304 total cpu time spent up to now is 268.4 secs Computing kpt #: 305 total cpu time spent up to now is 269.3 secs Computing kpt #: 306 total cpu time spent up to now is 270.1 secs ethr = 3.13E-08, avg # of iterations = 33.4 total cpu time spent up to now is 270.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3941 -8.3941 -8.2656 -8.2656 -7.5793 -7.5793 -7.4538 -7.4538 -7.3822 -7.3822 -7.3733 -7.3733 -0.5484 -0.5484 1.5446 1.5446 1.5864 1.5864 1.6034 1.6034 7.0556 7.0556 7.2968 7.2968 7.9165 7.9165 7.9347 7.9347 k = 0.0000 0.0000 0.0254 ( 5327 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3941 -8.3941 -8.2657 -8.2657 -7.5793 -7.5793 -7.4539 -7.4539 -7.3824 -7.3824 -7.3733 -7.3733 -0.5468 -0.5468 1.5447 1.5447 1.5871 1.5871 1.6044 1.6044 7.0528 7.0528 7.2939 7.2939 7.9130 7.9130 7.9337 7.9337 k = 0.0000 0.0000 0.0507 ( 5323 PWs) bands (ev): -36.4549 -36.4549 -23.6591 -23.6591 -23.6363 -23.6363 -17.7342 -17.7342 -17.3620 -17.3620 -17.3538 -17.3538 -8.3941 -8.3941 -8.2662 -8.2662 -7.5792 -7.5792 -7.4545 -7.4545 -7.3831 -7.3831 -7.3734 -7.3734 -0.5421 -0.5421 1.5452 1.5452 1.5890 1.5890 1.6074 1.6074 7.0444 7.0444 7.2854 7.2854 7.8945 7.8945 7.9387 7.9387 k = 0.0000 0.0000 0.0761 ( 5333 PWs) bands (ev): -36.4549 -36.4549 -23.6590 -23.6590 -23.6363 -23.6363 -17.7343 -17.7343 -17.3622 -17.3622 -17.3538 -17.3538 -8.3941 -8.3941 -8.2670 -8.2670 -7.5790 -7.5790 -7.4554 -7.4554 -7.3842 -7.3842 -7.3736 -7.3736 -0.5342 -0.5342 1.5458 1.5458 1.5922 1.5922 1.6124 1.6124 7.0304 7.0304 7.2718 7.2718 7.8597 7.8597 7.9507 7.9507 k = 0.0000 0.0000 0.1015 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6588 -23.6588 -23.6363 -23.6363 -17.7345 -17.7345 -17.3624 -17.3624 -17.3539 -17.3539 -8.3942 -8.3942 -8.2680 -8.2680 -7.5788 -7.5788 -7.4567 -7.4567 -7.3857 -7.3857 -7.3738 -7.3738 -0.5233 -0.5233 1.5468 1.5468 1.5966 1.5966 1.6192 1.6192 7.0109 7.0109 7.2541 7.2541 7.8117 7.8117 7.9671 7.9671 k = 0.0000 0.0000 0.1269 ( 5339 PWs) bands (ev): -36.4549 -36.4549 -23.6587 -23.6587 -23.6363 -23.6363 -17.7347 -17.7347 -17.3628 -17.3628 -17.3540 -17.3540 -8.3942 -8.3942 -8.2693 -8.2693 -7.5786 -7.5786 -7.4583 -7.4583 -7.3877 -7.3877 -7.3740 -7.3740 -0.5093 -0.5093 1.5480 1.5480 1.6023 1.6023 1.6279 1.6279 6.9861 6.9861 7.2330 7.2330 7.7526 7.7526 7.9861 7.9861 k = 0.0000 0.0000 0.1522 ( 5351 PWs) bands (ev): -36.4549 -36.4549 -23.6584 -23.6584 -23.6362 -23.6362 -17.7349 -17.7349 -17.3631 -17.3631 -17.3541 -17.3541 -8.3943 -8.3943 -8.2710 -8.2710 -7.5783 -7.5783 -7.4603 -7.4603 -7.3901 -7.3901 -7.3743 -7.3743 -0.4922 -0.4922 1.5495 1.5495 1.6091 1.6091 1.6383 1.6383 6.9562 6.9562 7.2095 7.2095 7.6844 7.6844 8.0064 8.0064 k = 0.0000 0.0000 0.1776 ( 5349 PWs) bands (ev): -36.4548 -36.4548 -23.6581 -23.6581 -23.6362 -23.6362 -17.7352 -17.7352 -17.3635 -17.3635 -17.3542 -17.3542 -8.3944 -8.3944 -8.2728 -8.2728 -7.5779 -7.5779 -7.4625 -7.4625 -7.3929 -7.3929 -7.3747 -7.3747 -0.4721 -0.4721 1.5512 1.5512 1.6170 1.6170 1.6504 1.6504 6.9214 6.9214 7.1843 7.1843 7.6093 7.6093 8.0266 8.0266 k = 0.0000 0.0000 0.2030 ( 5349 PWs) bands (ev): -36.4548 -36.4548 -23.6578 -23.6578 -23.6361 -23.6361 -17.7355 -17.7355 -17.3640 -17.3640 -17.3543 -17.3543 -8.3945 -8.3945 -8.2750 -8.2750 -7.5775 -7.5775 -7.4650 -7.4650 -7.3961 -7.3961 -7.3751 -7.3751 -0.4492 -0.4492 1.5532 1.5532 1.6259 1.6259 1.6640 1.6640 6.8821 6.8821 7.1581 7.1581 7.5292 7.5292 8.0456 8.0456 k = 0.0000 0.0000 0.2284 ( 5357 PWs) bands (ev): -36.4548 -36.4548 -23.6575 -23.6575 -23.6361 -23.6361 -17.7358 -17.7358 -17.3646 -17.3646 -17.3545 -17.3545 -8.3946 -8.3946 -8.2774 -8.2774 -7.5770 -7.5770 -7.4677 -7.4677 -7.3997 -7.3997 -7.3756 -7.3756 -0.4234 -0.4234 1.5555 1.5555 1.6357 1.6357 1.6790 1.6790 6.8387 6.8387 7.1313 7.1313 7.4457 7.4457 8.0187 8.0187 k = 0.0000 0.0000 0.2537 ( 5365 PWs) bands (ev): -36.4547 -36.4547 -23.6571 -23.6571 -23.6360 -23.6360 -17.7362 -17.7362 -17.3652 -17.3652 -17.3547 -17.3547 -8.3947 -8.3947 -8.2800 -8.2800 -7.5765 -7.5765 -7.4707 -7.4707 -7.4035 -7.4035 -7.3763 -7.3763 -0.3949 -0.3949 1.5580 1.5580 1.6462 1.6462 1.6952 1.6952 6.7918 6.7918 7.1044 7.1044 7.3602 7.3602 7.9803 7.9803 k = 0.0000 0.0000 0.2791 ( 5365 PWs) bands (ev): -36.4547 -36.4547 -23.6567 -23.6567 -23.6360 -23.6360 -17.7366 -17.7366 -17.3658 -17.3658 -17.3548 -17.3548 -8.3949 -8.3949 -8.2829 -8.2829 -7.5760 -7.5760 -7.4739 -7.4739 -7.4077 -7.4077 -7.3770 -7.3770 -0.3637 -0.3637 1.5608 1.5608 1.6575 1.6575 1.7125 1.7125 6.7419 6.7419 7.0778 7.0778 7.2741 7.2741 7.9414 7.9414 k = 0.0000 0.0000 0.3045 ( 5375 PWs) bands (ev): -36.4546 -36.4546 -23.6562 -23.6562 -23.6359 -23.6359 -17.7370 -17.7370 -17.3665 -17.3665 -17.3550 -17.3550 -8.3950 -8.3950 -8.2859 -8.2859 -7.5754 -7.5754 -7.4772 -7.4772 -7.4122 -7.4122 -7.3778 -7.3778 -0.3299 -0.3299 1.5638 1.5638 1.6693 1.6693 1.7306 1.7306 6.6896 6.6896 7.0516 7.0516 7.1884 7.1884 7.9018 7.9018 k = 0.0000 0.0000 0.3298 ( 5373 PWs) bands (ev): -36.4546 -36.4546 -23.6557 -23.6557 -23.6358 -23.6358 -17.7375 -17.7375 -17.3673 -17.3673 -17.3552 -17.3552 -8.3952 -8.3952 -8.2892 -8.2892 -7.5748 -7.5748 -7.4806 -7.4806 -7.4169 -7.4169 -7.3788 -7.3788 -0.2936 -0.2936 1.5671 1.5671 1.6815 1.6815 1.7495 1.7495 6.6354 6.6354 7.0260 7.0260 7.1041 7.1041 7.8616 7.8616 k = 0.0000 0.0000 0.3552 ( 5363 PWs) bands (ev): -36.4545 -36.4545 -23.6552 -23.6552 -23.6357 -23.6357 -17.7379 -17.7379 -17.3681 -17.3681 -17.3554 -17.3554 -8.3954 -8.3954 -8.2926 -8.2926 -7.5742 -7.5742 -7.4842 -7.4842 -7.4219 -7.4219 -7.3798 -7.3798 -0.2550 -0.2550 1.5706 1.5706 1.6940 1.6940 1.7688 1.7688 6.5801 6.5801 7.0006 7.0006 7.0224 7.0224 7.8205 7.8205 k = 0.0000 0.0000 0.3806 ( 5359 PWs) bands (ev): -36.4545 -36.4545 -23.6546 -23.6546 -23.6357 -23.6357 -17.7385 -17.7385 -17.3689 -17.3689 -17.3557 -17.3557 -8.3957 -8.3957 -8.2962 -8.2962 -7.5736 -7.5736 -7.4878 -7.4878 -7.4270 -7.4270 -7.3811 -7.3811 -0.2141 -0.2141 1.5743 1.5743 1.7066 1.7066 1.7883 1.7883 6.5243 6.5243 6.9413 6.9413 6.9784 6.9784 7.7783 7.7783 k = 0.0000 0.0000 0.4060 ( 5357 PWs) bands (ev): -36.4544 -36.4544 -23.6540 -23.6540 -23.6356 -23.6356 -17.7390 -17.7390 -17.3697 -17.3697 -17.3559 -17.3559 -8.3959 -8.3959 -8.2999 -8.2999 -7.5730 -7.5730 -7.4915 -7.4915 -7.4322 -7.4322 -7.3824 -7.3824 -0.1711 -0.1711 1.5783 1.5783 1.7191 1.7191 1.8078 1.8078 6.4683 6.4683 6.8652 6.8652 6.9554 6.9554 7.7352 7.7352 k = 0.0000 0.0000 0.4313 ( 5349 PWs) bands (ev): -36.4544 -36.4544 -23.6534 -23.6534 -23.6355 -23.6355 -17.7395 -17.7395 -17.3706 -17.3706 -17.3561 -17.3561 -8.3962 -8.3962 -8.3037 -8.3037 -7.5724 -7.5724 -7.4951 -7.4951 -7.4376 -7.4376 -7.3839 -7.3839 -0.1261 -0.1261 1.5824 1.5824 1.7314 1.7314 1.8271 1.8271 6.4129 6.4129 6.7927 6.7927 6.9337 6.9337 7.6911 7.6911 k = 0.0000 0.0000 0.4567 ( 5357 PWs) bands (ev): -36.4543 -36.4543 -23.6528 -23.6528 -23.6354 -23.6354 -17.7401 -17.7401 -17.3716 -17.3716 -17.3564 -17.3564 -8.3965 -8.3965 -8.3076 -8.3076 -7.5719 -7.5719 -7.4987 -7.4987 -7.4431 -7.4431 -7.3855 -7.3855 -0.0792 -0.0792 1.5867 1.5867 1.7433 1.7433 1.8459 1.8459 6.3585 6.3585 6.7244 6.7244 6.9132 6.9132 7.6463 7.6463 k = 0.0000 0.0000 0.4821 ( 5355 PWs) bands (ev): -36.4543 -36.4543 -23.6522 -23.6522 -23.6353 -23.6353 -17.7407 -17.7407 -17.3725 -17.3725 -17.3566 -17.3566 -8.3969 -8.3969 -8.3116 -8.3116 -7.5714 -7.5714 -7.5022 -7.5022 -7.4486 -7.4486 -7.3872 -7.3872 -0.0306 -0.0306 1.5913 1.5913 1.7547 1.7547 1.8640 1.8640 6.3055 6.3055 6.6608 6.6608 6.8939 6.8939 7.6010 7.6010 k = 0.0000 0.0000 0.5074 ( 5359 PWs) bands (ev): -36.4542 -36.4542 -23.6515 -23.6515 -23.6352 -23.6352 -17.7414 -17.7414 -17.3736 -17.3736 -17.3569 -17.3569 -8.3972 -8.3972 -8.3157 -8.3157 -7.5710 -7.5710 -7.5056 -7.5056 -7.4542 -7.4542 -7.3891 -7.3891 0.0196 0.0196 1.5959 1.5959 1.7652 1.7652 1.8811 1.8811 6.2543 6.2543 6.6023 6.6023 6.8757 6.8757 7.5555 7.5555 k = 0.0000 0.0000 0.5328 ( 5371 PWs) bands (ev): -36.4541 -36.4541 -23.6508 -23.6508 -23.6351 -23.6351 -17.7420 -17.7420 -17.3746 -17.3746 -17.3571 -17.3571 -8.3976 -8.3976 -8.3198 -8.3198 -7.5708 -7.5708 -7.5088 -7.5088 -7.4597 -7.4597 -7.3910 -7.3910 0.0712 0.0712 1.6008 1.6008 1.7750 1.7750 1.8970 1.8970 6.2052 6.2052 6.5490 6.5490 6.8586 6.8586 7.5103 7.5103 k = 0.0000 0.0000 0.5582 ( 5375 PWs) bands (ev): -36.4541 -36.4541 -23.6502 -23.6502 -23.6350 -23.6350 -17.7427 -17.7427 -17.3756 -17.3756 -17.3574 -17.3574 -8.3980 -8.3980 -8.3239 -8.3239 -7.5706 -7.5706 -7.5119 -7.5119 -7.4653 -7.4653 -7.3931 -7.3931 0.1241 0.1241 1.6057 1.6057 1.7837 1.7837 1.9115 1.9115 6.1585 6.1585 6.5013 6.5013 6.8427 6.8427 7.4657 7.4657 k = 0.0000 0.0000 0.5836 ( 5379 PWs) bands (ev): -36.4540 -36.4540 -23.6495 -23.6495 -23.6349 -23.6349 -17.7433 -17.7433 -17.3767 -17.3767 -17.3576 -17.3576 -8.3984 -8.3984 -8.3280 -8.3280 -7.5707 -7.5707 -7.5146 -7.5146 -7.4708 -7.4708 -7.3954 -7.3954 0.1782 0.1782 1.6108 1.6108 1.7913 1.7913 1.9244 1.9244 6.1144 6.1144 6.4593 6.4593 6.8278 6.8278 7.4222 7.4222 k = 0.0000 0.0000 0.6089 ( 5385 PWs) bands (ev): -36.4540 -36.4540 -23.6488 -23.6488 -23.6348 -23.6348 -17.7440 -17.7440 -17.3778 -17.3778 -17.3579 -17.3579 -8.3988 -8.3988 -8.3321 -8.3321 -7.5709 -7.5709 -7.5171 -7.5171 -7.4762 -7.4762 -7.3977 -7.3977 0.2331 0.2331 1.6160 1.6160 1.7976 1.7976 1.9357 1.9357 6.0730 6.0730 6.4231 6.4231 6.8140 6.8140 7.3802 7.3802 k = 0.0000 0.0000 0.6343 ( 5389 PWs) bands (ev): -36.4539 -36.4539 -23.6481 -23.6481 -23.6347 -23.6347 -17.7447 -17.7447 -17.3788 -17.3788 -17.3582 -17.3582 -8.3992 -8.3992 -8.3361 -8.3361 -7.5713 -7.5713 -7.5192 -7.5192 -7.4816 -7.4816 -7.4001 -7.4001 0.2889 0.2889 1.6213 1.6213 1.8026 1.8026 1.9450 1.9450 6.0345 6.0345 6.3929 6.3929 6.8012 6.8012 7.3400 7.3400 k = 0.0000 0.0000 0.6597 ( 5389 PWs) bands (ev): -36.4538 -36.4538 -23.6474 -23.6474 -23.6346 -23.6346 -17.7453 -17.7453 -17.3799 -17.3799 -17.3584 -17.3584 -8.3996 -8.3996 -8.3402 -8.3402 -7.5720 -7.5720 -7.5210 -7.5210 -7.4868 -7.4868 -7.4026 -7.4026 0.3452 0.3452 1.6267 1.6267 1.8063 1.8063 1.9524 1.9524 5.9988 5.9988 6.3686 6.3686 6.7894 6.7894 7.3021 7.3021 k = 0.0000 0.0000 0.6851 ( 5385 PWs) bands (ev): -36.4538 -36.4538 -23.6467 -23.6467 -23.6345 -23.6345 -17.7460 -17.7460 -17.3809 -17.3809 -17.3586 -17.3586 -8.4001 -8.4001 -8.3441 -8.3441 -7.5729 -7.5729 -7.5225 -7.5225 -7.4919 -7.4919 -7.4052 -7.4052 0.4019 0.4019 1.6321 1.6321 1.8085 1.8085 1.9578 1.9578 5.9659 5.9659 6.3501 6.3501 6.7784 6.7784 7.2667 7.2667 k = 0.0000 0.0000 0.7104 ( 5379 PWs) bands (ev): -36.4537 -36.4537 -23.6460 -23.6460 -23.6344 -23.6344 -17.7466 -17.7466 -17.3820 -17.3820 -17.3589 -17.3589 -8.4006 -8.4006 -8.3479 -8.3479 -7.5739 -7.5739 -7.5237 -7.5237 -7.4968 -7.4968 -7.4079 -7.4079 0.4589 0.4589 1.6375 1.6375 1.8093 1.8093 1.9612 1.9612 5.9357 5.9357 6.3373 6.3373 6.7683 6.7683 7.2342 7.2342 k = 0.0000 0.0000 0.7358 ( 5367 PWs) bands (ev): -36.4536 -36.4536 -23.6453 -23.6453 -23.6343 -23.6343 -17.7473 -17.7473 -17.3830 -17.3830 -17.3591 -17.3591 -8.4010 -8.4010 -8.3517 -8.3517 -7.5751 -7.5751 -7.5247 -7.5247 -7.5014 -7.5014 -7.4107 -7.4107 0.5158 0.5158 1.6429 1.6429 1.8088 1.8088 1.9627 1.9627 5.9081 5.9081 6.3300 6.3300 6.7591 6.7591 7.2048 7.2048 k = 0.0000 0.0000 0.7612 ( 5371 PWs) bands (ev): -36.4536 -36.4536 -23.6446 -23.6446 -23.6342 -23.6342 -17.7479 -17.7479 -17.3840 -17.3840 -17.3593 -17.3593 -8.4015 -8.4015 -8.3554 -8.3554 -7.5765 -7.5765 -7.5256 -7.5256 -7.5056 -7.5056 -7.4135 -7.4135 0.5725 0.5725 1.6483 1.6483 1.8069 1.8069 1.9622 1.9622 5.8828 5.8828 6.3279 6.3279 6.7505 6.7505 7.1788 7.1788 k = 0.0000 0.0000 0.7865 ( 5371 PWs) bands (ev): -36.4535 -36.4535 -23.6439 -23.6439 -23.6342 -23.6342 -17.7485 -17.7485 -17.3850 -17.3850 -17.3595 -17.3595 -8.4019 -8.4019 -8.3589 -8.3589 -7.5779 -7.5779 -7.5266 -7.5266 -7.5094 -7.5094 -7.4163 -7.4163 0.6288 0.6288 1.6536 1.6536 1.8038 1.8038 1.9600 1.9600 5.8597 5.8597 6.3307 6.3307 6.7427 6.7427 7.1563 7.1563 k = 0.0000 0.0000 0.8119 ( 5367 PWs) bands (ev): -36.4534 -36.4534 -23.6433 -23.6433 -23.6341 -23.6341 -17.7491 -17.7491 -17.3860 -17.3860 -17.3597 -17.3597 -8.4024 -8.4024 -8.3623 -8.3623 -7.5793 -7.5793 -7.5280 -7.5280 -7.5124 -7.5124 -7.4192 -7.4192 0.6844 0.6844 1.6589 1.6589 1.7996 1.7996 1.9561 1.9561 5.8386 5.8386 6.3379 6.3379 6.7355 6.7355 7.1374 7.1374 k = 0.0000 0.0000 0.8373 ( 5371 PWs) bands (ev): -36.4534 -36.4534 -23.6427 -23.6427 -23.6340 -23.6340 -17.7498 -17.7498 -17.3870 -17.3870 -17.3599 -17.3599 -8.4028 -8.4028 -8.3655 -8.3655 -7.5807 -7.5807 -7.5300 -7.5300 -7.5144 -7.5144 -7.4221 -7.4221 0.7391 0.7391 1.6641 1.6641 1.7943 1.7943 1.9508 1.9508 5.8191 5.8191 6.3492 6.3492 6.7289 6.7289 7.1224 7.1224 k = 0.0000 0.0000 0.8627 ( 5371 PWs) bands (ev): -36.4533 -36.4533 -23.6420 -23.6420 -23.6339 -23.6339 -17.7503 -17.7503 -17.3879 -17.3879 -17.3601 -17.3601 -8.4032 -8.4032 -8.3686 -8.3686 -7.5820 -7.5820 -7.5327 -7.5327 -7.5154 -7.5154 -7.4251 -7.4251 0.7925 0.7925 1.6691 1.6691 1.7883 1.7883 1.9442 1.9442 5.8010 5.8010 6.3640 6.3640 6.7229 6.7229 7.1111 7.1111 k = 0.0000 0.0000 0.8880 ( 5373 PWs) bands (ev): -36.4533 -36.4533 -23.6415 -23.6415 -23.6338 -23.6338 -17.7509 -17.7509 -17.3888 -17.3888 -17.3603 -17.3603 -8.4037 -8.4037 -8.3716 -8.3716 -7.5833 -7.5833 -7.5359 -7.5359 -7.5156 -7.5156 -7.4280 -7.4280 0.8445 0.8445 1.6740 1.6740 1.7817 1.7817 1.9365 1.9365 5.7842 5.7842 6.3818 6.3818 6.7173 6.7173 7.1037 7.1037 k = 0.0000 0.0000 0.9134 ( 5361 PWs) bands (ev): -36.4532 -36.4532 -23.6409 -23.6409 -23.6338 -23.6338 -17.7514 -17.7514 -17.3896 -17.3896 -17.3605 -17.3605 -8.4041 -8.4041 -8.3744 -8.3744 -7.5844 -7.5844 -7.5393 -7.5393 -7.5154 -7.5154 -7.4309 -7.4309 0.8948 0.8948 1.6787 1.6787 1.7746 1.7746 1.9280 1.9280 5.7684 5.7684 6.4021 6.4021 6.7123 6.7123 7.0999 7.0999 k = 0.0000 0.0000 0.9388 ( 5357 PWs) bands (ev): -36.4531 -36.4531 -23.6404 -23.6404 -23.6337 -23.6337 -17.7519 -17.7519 -17.3904 -17.3904 -17.3606 -17.3606 -8.4044 -8.4044 -8.3770 -8.3770 -7.5853 -7.5853 -7.5428 -7.5428 -7.5147 -7.5147 -7.4338 -7.4338 0.9430 0.9430 1.6832 1.6832 1.7672 1.7672 1.9189 1.9189 5.7534 5.7534 6.4242 6.4242 6.7076 6.7076 7.0998 7.0998 k = 0.0000 0.0000 0.9642 ( 5371 PWs) bands (ev): -36.4531 -36.4531 -23.6399 -23.6399 -23.6336 -23.6336 -17.7524 -17.7524 -17.3911 -17.3911 -17.3608 -17.3608 -8.4048 -8.4048 -8.3794 -8.3794 -7.5861 -7.5861 -7.5463 -7.5463 -7.5139 -7.5139 -7.4367 -7.4367 0.9890 0.9890 1.6875 1.6875 1.7598 1.7598 1.9093 1.9093 5.7393 5.7393 6.4477 6.4477 6.7034 6.7034 7.1029 7.1029 k = 0.0000 0.0000 0.9895 ( 5371 PWs) bands (ev): -36.4531 -36.4531 -23.6394 -23.6394 -23.6336 -23.6336 -17.7529 -17.7529 -17.3919 -17.3919 -17.3610 -17.3610 -8.4051 -8.4051 -8.3817 -8.3817 -7.5867 -7.5867 -7.5498 -7.5498 -7.5129 -7.5129 -7.4395 -7.4395 1.0323 1.0323 1.6915 1.6915 1.7525 1.7525 1.8997 1.8997 5.7258 5.7258 6.4718 6.4718 6.6996 6.6996 7.1092 7.1092 k = 0.0000 0.0000 1.0149 ( 5375 PWs) bands (ev): -36.4530 -36.4530 -23.6390 -23.6390 -23.6335 -23.6335 -17.7533 -17.7533 -17.3925 -17.3925 -17.3611 -17.3611 -8.4055 -8.4055 -8.3837 -8.3837 -7.5871 -7.5871 -7.5532 -7.5532 -7.5118 -7.5118 -7.4422 -7.4422 1.0728 1.0728 1.6953 1.6953 1.7455 1.7455 1.8900 1.8900 5.7130 5.7130 6.4960 6.4960 6.6962 6.6962 7.1181 7.1181 k = 0.0000 0.0000 1.0403 ( 5363 PWs) bands (ev): -36.4530 -36.4530 -23.6386 -23.6386 -23.6335 -23.6335 -17.7536 -17.7536 -17.3931 -17.3931 -17.3612 -17.3612 -8.4057 -8.4057 -8.3856 -8.3856 -7.5872 -7.5872 -7.5564 -7.5564 -7.5106 -7.5106 -7.4448 -7.4448 1.1101 1.1101 1.6987 1.6987 1.7390 1.7390 1.8807 1.8807 5.7010 5.7010 6.5198 6.5198 6.6933 6.6933 7.1293 7.1293 k = 0.0000 0.0000 1.0656 ( 5363 PWs) bands (ev): -36.4530 -36.4530 -23.6382 -23.6382 -23.6334 -23.6334 -17.7540 -17.7540 -17.3936 -17.3936 -17.3613 -17.3613 -8.4060 -8.4060 -8.3873 -8.3873 -7.5872 -7.5872 -7.5596 -7.5596 -7.5095 -7.5095 -7.4472 -7.4472 1.1439 1.1439 1.7019 1.7019 1.7331 1.7331 1.8718 1.8718 5.6898 5.6898 6.5424 6.5424 6.6908 6.6908 7.1423 7.1423 k = 0.0000 0.0000 1.0910 ( 5361 PWs) bands (ev): -36.4529 -36.4529 -23.6379 -23.6379 -23.6334 -23.6334 -17.7543 -17.7543 -17.3941 -17.3941 -17.3614 -17.3614 -8.4062 -8.4062 -8.3888 -8.3888 -7.5870 -7.5870 -7.5626 -7.5626 -7.5083 -7.5083 -7.4496 -7.4496 1.1742 1.1742 1.7047 1.7047 1.7279 1.7279 1.8635 1.8635 5.6794 5.6794 6.5635 6.5635 6.6888 6.6888 7.1564 7.1564 k = 0.0000 0.0000 1.1164 ( 5353 PWs) bands (ev): -36.4529 -36.4529 -23.6376 -23.6376 -23.6334 -23.6334 -17.7545 -17.7545 -17.3945 -17.3945 -17.3615 -17.3615 -8.4064 -8.4064 -8.3901 -8.3901 -7.5865 -7.5865 -7.5655 -7.5655 -7.5072 -7.5072 -7.4517 -7.4517 1.2007 1.2007 1.7072 1.7072 1.7235 1.7235 1.8561 1.8561 5.6701 5.6701 6.5825 6.5825 6.6874 6.6874 7.1711 7.1711 k = 0.0000 0.0000 1.1418 ( 5359 PWs) bands (ev): -36.4529 -36.4529 -23.6374 -23.6374 -23.6333 -23.6333 -17.7548 -17.7548 -17.3949 -17.3949 -17.3616 -17.3616 -8.4066 -8.4066 -8.3912 -8.3912 -7.5858 -7.5858 -7.5682 -7.5682 -7.5061 -7.5061 -7.4536 -7.4536 1.2231 1.2231 1.7093 1.7093 1.7199 1.7199 1.8495 1.8495 5.6619 5.6619 6.5988 6.5988 6.6866 6.6866 7.1856 7.1856 k = 0.0000 0.0000 1.1671 ( 5355 PWs) bands (ev): -36.4528 -36.4528 -23.6372 -23.6372 -23.6333 -23.6333 -17.7550 -17.7550 -17.3952 -17.3952 -17.3616 -17.3616 -8.4067 -8.4067 -8.3921 -8.3921 -7.5849 -7.5849 -7.5707 -7.5707 -7.5052 -7.5052 -7.4552 -7.4552 1.2416 1.2416 1.7110 1.7110 1.7171 1.7171 1.8440 1.8440 5.6550 5.6550 6.6121 6.6121 6.6865 6.6865 7.1990 7.1990 k = 0.0000 0.0000 1.1925 ( 5347 PWs) bands (ev): -36.4528 -36.4528 -23.6370 -23.6370 -23.6333 -23.6333 -17.7551 -17.7551 -17.3954 -17.3954 -17.3616 -17.3616 -8.4068 -8.4068 -8.3928 -8.3928 -7.5838 -7.5838 -7.5731 -7.5731 -7.5044 -7.5044 -7.4565 -7.4565 1.2559 1.2559 1.7124 1.7124 1.7149 1.7149 1.8396 1.8396 5.6495 5.6495 6.6222 6.6222 6.6870 6.6870 7.2107 7.2107 k = 0.0000 0.0000 1.2179 ( 5347 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6333 -23.6333 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4069 -8.4069 -8.3933 -8.3933 -7.5825 -7.5825 -7.5754 -7.5754 -7.5038 -7.5038 -7.4575 -7.4575 1.2662 1.2662 1.7133 1.7133 1.7136 1.7136 1.8364 1.8364 5.6455 5.6455 6.6291 6.6291 6.6878 6.6878 7.2198 7.2198 k = 0.0000 0.0000 1.2432 ( 5341 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4069 -8.4069 -8.3937 -8.3937 -7.5811 -7.5811 -7.5774 -7.5774 -7.5034 -7.5034 -7.4581 -7.4581 1.2723 1.2723 1.7127 1.7127 1.7140 1.7140 1.8345 1.8345 5.6430 5.6430 6.6330 6.6330 6.6886 6.6886 7.2255 7.2255 k = 0.0000 0.0000 1.2686 ( 5342 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5798 -7.5798 -7.5789 -7.5789 -7.5033 -7.5033 -7.4583 -7.4583 1.2744 1.2744 1.7124 1.7124 1.7142 1.7142 1.8338 1.8338 5.6422 5.6422 6.6343 6.6343 6.6889 6.6889 7.2275 7.2275 k = 0.0000 0.0000 1.2686 ( 5342 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5798 -7.5798 -7.5789 -7.5789 -7.5033 -7.5033 -7.4583 -7.4583 1.2744 1.2744 1.7124 1.7124 1.7142 1.7142 1.8338 1.8338 5.6422 5.6422 6.6343 6.6343 6.6889 6.6889 7.2275 7.2275 k =-0.0092 0.0214 1.2686 ( 5350 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4069 -8.4069 -8.3937 -8.3937 -7.5813 -7.5813 -7.5772 -7.5772 -7.5032 -7.5032 -7.4583 -7.4583 1.2741 1.2741 1.7122 1.7122 1.7129 1.7129 1.8339 1.8339 5.6443 5.6443 6.6342 6.6342 6.6879 6.6879 7.2276 7.2276 k =-0.0184 0.0429 1.2686 ( 5350 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4066 -8.4066 -8.3937 -8.3937 -7.5830 -7.5830 -7.5750 -7.5750 -7.5031 -7.5031 -7.4582 -7.4582 1.2734 1.2734 1.7092 1.7092 1.7117 1.7117 1.8342 1.8342 5.6504 5.6504 6.6337 6.6337 6.6852 6.6852 7.2280 7.2280 k =-0.0276 0.0643 1.2686 ( 5346 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6334 -23.6334 -17.7551 -17.7551 -17.3955 -17.3955 -17.3616 -17.3616 -8.4062 -8.4062 -8.3936 -8.3936 -7.5846 -7.5846 -7.5726 -7.5726 -7.5029 -7.5029 -7.4581 -7.4581 1.2719 1.2719 1.7032 1.7032 1.7109 1.7109 1.8346 1.8346 5.6607 5.6607 6.6324 6.6324 6.6812 6.6812 7.2287 7.2287 k =-0.0368 0.0858 1.2686 ( 5352 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6336 -23.6336 -17.7550 -17.7550 -17.3953 -17.3953 -17.3616 -17.3616 -8.4056 -8.4056 -8.3935 -8.3935 -7.5860 -7.5860 -7.5701 -7.5701 -7.5027 -7.5027 -7.4580 -7.4580 1.2696 1.2696 1.6952 1.6952 1.7098 1.7098 1.8352 1.8352 5.6748 5.6748 6.6291 6.6291 6.6769 6.6769 7.2296 7.2296 k =-0.0460 0.1072 1.2686 ( 5344 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6337 -23.6337 -17.7548 -17.7548 -17.3950 -17.3950 -17.3615 -17.3615 -8.4049 -8.4049 -8.3933 -8.3933 -7.5873 -7.5873 -7.5675 -7.5675 -7.5023 -7.5023 -7.4578 -7.4578 1.2659 1.2659 1.6858 1.6858 1.7084 1.7084 1.8359 1.8359 5.6928 5.6928 6.6223 6.6223 6.6737 6.6737 7.2309 7.2309 k =-0.0460 0.1072 1.2686 ( 5344 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6337 -23.6337 -17.7548 -17.7548 -17.3950 -17.3950 -17.3615 -17.3615 -8.4049 -8.4049 -8.3933 -8.3933 -7.5873 -7.5873 -7.5675 -7.5675 -7.5023 -7.5023 -7.4578 -7.4578 1.2659 1.2659 1.6858 1.6858 1.7084 1.7084 1.8359 1.8359 5.6928 5.6928 6.6223 6.6223 6.6737 6.6737 7.2309 7.2309 k =-0.0531 0.1238 1.2506 ( 5351 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6339 -23.6339 -17.7547 -17.7547 -17.3948 -17.3948 -17.3615 -17.3615 -8.4042 -8.4042 -8.3931 -8.3931 -7.5881 -7.5881 -7.5653 -7.5653 -7.5021 -7.5021 -7.4575 -7.4575 1.2609 1.2609 1.6778 1.6778 1.7073 1.7073 1.8368 1.8368 5.7097 5.7097 6.6108 6.6108 6.6748 6.6748 7.2310 7.2310 k =-0.0602 0.1403 1.2326 ( 5361 PWs) bands (ev): -36.4529 -36.4529 -23.6370 -23.6370 -23.6340 -23.6340 -17.7545 -17.7545 -17.3945 -17.3945 -17.3615 -17.3615 -8.4034 -8.4034 -8.3928 -8.3928 -7.5888 -7.5888 -7.5629 -7.5629 -7.5019 -7.5019 -7.4569 -7.4569 1.2527 1.2527 1.6692 1.6692 1.7065 1.7065 1.8383 1.8383 5.7295 5.7295 6.5908 6.5908 6.6812 6.6812 7.2295 7.2295 k =-0.0673 0.1568 1.2146 ( 5367 PWs) bands (ev): -36.4529 -36.4529 -23.6370 -23.6370 -23.6342 -23.6342 -17.7543 -17.7543 -17.3941 -17.3941 -17.3614 -17.3614 -8.4025 -8.4025 -8.3924 -8.3924 -7.5895 -7.5895 -7.5602 -7.5602 -7.5017 -7.5017 -7.4562 -7.4562 1.2412 1.2412 1.6604 1.6604 1.7060 1.7060 1.8404 1.8404 5.7524 5.7524 6.5637 6.5637 6.6916 6.6916 7.2264 7.2264 k =-0.0744 0.1734 1.1966 ( 5363 PWs) bands (ev): -36.4529 -36.4529 -23.6372 -23.6372 -23.6345 -23.6345 -17.7540 -17.7540 -17.3937 -17.3937 -17.3613 -17.3613 -8.4015 -8.4015 -8.3919 -8.3919 -7.5900 -7.5900 -7.5575 -7.5575 -7.5015 -7.5015 -7.4551 -7.4551 1.2264 1.2264 1.6514 1.6514 1.7061 1.7061 1.8432 1.8432 5.7782 5.7782 6.5306 6.5306 6.7048 6.7048 7.2220 7.2220 k =-0.0814 0.1899 1.1786 ( 5355 PWs) bands (ev): -36.4530 -36.4530 -23.6373 -23.6373 -23.6347 -23.6347 -17.7537 -17.7537 -17.3932 -17.3932 -17.3612 -17.3612 -8.4005 -8.4005 -8.3913 -8.3913 -7.5903 -7.5903 -7.5548 -7.5548 -7.5013 -7.5013 -7.4539 -7.4539 1.2083 1.2083 1.6422 1.6422 1.7068 1.7068 1.8466 1.8466 5.8068 5.8068 6.4925 6.4925 6.7204 6.7205 7.2162 7.2162 k =-0.0885 0.2065 1.1606 ( 5359 PWs) bands (ev): -36.4530 -36.4530 -23.6374 -23.6374 -23.6349 -23.6349 -17.7534 -17.7534 -17.3927 -17.3927 -17.3610 -17.3610 -8.3994 -8.3994 -8.3906 -8.3906 -7.5905 -7.5905 -7.5521 -7.5521 -7.5009 -7.5009 -7.4525 -7.4525 1.1872 1.1872 1.6331 1.6331 1.7083 1.7083 1.8504 1.8504 5.8383 5.8383 6.4500 6.4500 6.7382 6.7382 7.2093 7.2093 k =-0.0956 0.2230 1.1426 ( 5355 PWs) bands (ev): -36.4530 -36.4530 -23.6376 -23.6376 -23.6352 -23.6352 -17.7530 -17.7530 -17.3922 -17.3922 -17.3609 -17.3609 -8.3983 -8.3983 -8.3899 -8.3899 -7.5906 -7.5906 -7.5495 -7.5495 -7.5003 -7.5003 -7.4508 -7.4508 1.1632 1.1632 1.6238 1.6238 1.7107 1.7107 1.8547 1.8547 5.8725 5.8725 6.4037 6.4037 6.7578 6.7578 7.2012 7.2012 k =-0.1027 0.2396 1.1246 ( 5357 PWs) bands (ev): -36.4531 -36.4531 -23.6378 -23.6378 -23.6355 -23.6355 -17.7526 -17.7526 -17.3916 -17.3916 -17.3607 -17.3607 -8.3971 -8.3971 -8.3891 -8.3891 -7.5905 -7.5905 -7.5470 -7.5470 -7.4994 -7.4994 -7.4490 -7.4490 1.1366 1.1366 1.6144 1.6144 1.7141 1.7141 1.8595 1.8595 5.9093 5.9093 6.3545 6.3545 6.7794 6.7794 7.1919 7.1919 k =-0.1098 0.2561 1.1066 ( 5356 PWs) bands (ev): -36.4531 -36.4531 -23.6380 -23.6380 -23.6358 -23.6358 -17.7522 -17.7522 -17.3910 -17.3910 -17.3605 -17.3605 -8.3959 -8.3959 -8.3882 -8.3882 -7.5902 -7.5902 -7.5449 -7.5449 -7.4982 -7.4982 -7.4470 -7.4470 1.1078 1.1078 1.6048 1.6048 1.7183 1.7183 1.8646 1.8646 5.9486 5.9486 6.3029 6.3029 6.8027 6.8027 7.1817 7.1817 k =-0.1169 0.2726 1.0886 ( 5358 PWs) bands (ev): -36.4532 -36.4532 -23.6382 -23.6382 -23.6361 -23.6361 -17.7518 -17.7518 -17.3903 -17.3903 -17.3603 -17.3603 -8.3947 -8.3947 -8.3873 -8.3873 -7.5899 -7.5899 -7.5432 -7.5432 -7.4965 -7.4965 -7.4449 -7.4449 1.0773 1.0773 1.5949 1.5949 1.7235 1.7235 1.8700 1.8700 5.9903 5.9903 6.2496 6.2496 6.8277 6.8277 7.1703 7.1703 k =-0.1240 0.2892 1.0706 ( 5362 PWs) bands (ev): -36.4532 -36.4532 -23.6384 -23.6384 -23.6364 -23.6364 -17.7514 -17.7514 -17.3897 -17.3897 -17.3601 -17.3601 -8.3935 -8.3935 -8.3864 -8.3864 -7.5894 -7.5894 -7.5418 -7.5418 -7.4943 -7.4943 -7.4427 -7.4427 1.0453 1.0453 1.5849 1.5849 1.7295 1.7295 1.8757 1.8757 6.0341 6.0341 6.1952 6.1952 6.8543 6.8543 7.1581 7.1581 k =-0.1311 0.3057 1.0526 ( 5360 PWs) bands (ev): -36.4533 -36.4533 -23.6386 -23.6386 -23.6367 -23.6367 -17.7509 -17.7509 -17.3891 -17.3891 -17.3598 -17.3598 -8.3923 -8.3923 -8.3854 -8.3854 -7.5889 -7.5889 -7.5409 -7.5409 -7.4916 -7.4916 -7.4403 -7.4403 1.0124 1.0124 1.5747 1.5747 1.7363 1.7363 1.8816 1.8816 6.0791 6.0791 6.1411 6.1411 6.8825 6.8825 7.1449 7.1449 k =-0.1382 0.3223 1.0346 ( 5362 PWs) bands (ev): -36.4533 -36.4533 -23.6389 -23.6389 -23.6370 -23.6370 -17.7505 -17.7505 -17.3884 -17.3884 -17.3595 -17.3595 -8.3912 -8.3912 -8.3845 -8.3845 -7.5882 -7.5882 -7.5404 -7.5404 -7.4885 -7.4885 -7.4379 -7.4379 0.9789 0.9789 1.5643 1.5643 1.7436 1.7436 1.8875 1.8875 6.0820 6.0820 6.1308 6.1308 6.9120 6.9120 7.1311 7.1311 k =-0.1453 0.3388 1.0166 ( 5366 PWs) bands (ev): -36.4534 -36.4534 -23.6391 -23.6391 -23.6374 -23.6374 -17.7500 -17.7500 -17.3878 -17.3878 -17.3592 -17.3592 -8.3901 -8.3901 -8.3835 -8.3835 -7.5875 -7.5875 -7.5403 -7.5403 -7.4850 -7.4850 -7.4354 -7.4354 0.9451 0.9451 1.5538 1.5538 1.7514 1.7514 1.8936 1.8936 6.0286 6.0286 6.1787 6.1787 6.9428 6.9428 7.1168 7.1168 k =-0.1524 0.3553 0.9986 ( 5367 PWs) bands (ev): -36.4534 -36.4534 -23.6393 -23.6393 -23.6377 -23.6377 -17.7496 -17.7496 -17.3872 -17.3872 -17.3589 -17.3589 -8.3890 -8.3890 -8.3825 -8.3825 -7.5867 -7.5867 -7.5405 -7.5405 -7.4811 -7.4811 -7.4329 -7.4329 0.9114 0.9114 1.5432 1.5432 1.7596 1.7596 1.8997 1.8997 5.9749 5.9749 6.2290 6.2290 6.9746 6.9746 7.1024 7.1024 k =-0.1595 0.3719 0.9806 ( 5371 PWs) bands (ev): -36.4534 -36.4534 -23.6396 -23.6396 -23.6380 -23.6380 -17.7491 -17.7491 -17.3866 -17.3866 -17.3586 -17.3586 -8.3880 -8.3880 -8.3816 -8.3816 -7.5858 -7.5858 -7.5410 -7.5410 -7.4770 -7.4770 -7.4303 -7.4303 0.8781 0.8781 1.5326 1.5326 1.7681 1.7681 1.9057 1.9057 5.9222 5.9222 6.2802 6.2802 7.0071 7.0071 7.0885 7.0885 k =-0.1666 0.3884 0.9626 ( 5367 PWs) bands (ev): -36.4535 -36.4535 -23.6398 -23.6398 -23.6383 -23.6383 -17.7487 -17.7487 -17.3860 -17.3860 -17.3582 -17.3582 -8.3871 -8.3871 -8.3806 -8.3806 -7.5849 -7.5849 -7.5417 -7.5417 -7.4727 -7.4727 -7.4278 -7.4278 0.8455 0.8455 1.5222 1.5222 1.7767 1.7767 1.9116 1.9116 5.8711 5.8711 6.3316 6.3316 7.0389 7.0389 7.0770 7.0770 k =-0.1737 0.4050 0.9446 ( 5369 PWs) bands (ev): -36.4535 -36.4535 -23.6401 -23.6401 -23.6386 -23.6386 -17.7483 -17.7483 -17.3855 -17.3855 -17.3578 -17.3578 -8.3862 -8.3862 -8.3797 -8.3797 -7.5840 -7.5840 -7.5425 -7.5425 -7.4683 -7.4683 -7.4253 -7.4253 0.8139 0.8139 1.5119 1.5119 1.7852 1.7852 1.9174 1.9174 5.8219 5.8219 6.3826 6.3826 7.0551 7.0551 7.0832 7.0832 k =-0.1808 0.4215 0.9266 ( 5373 PWs) bands (ev): -36.4536 -36.4536 -23.6403 -23.6403 -23.6389 -23.6389 -17.7478 -17.7478 -17.3850 -17.3850 -17.3575 -17.3575 -8.3854 -8.3854 -8.3789 -8.3789 -7.5830 -7.5830 -7.5435 -7.5435 -7.4639 -7.4639 -7.4228 -7.4228 0.7835 0.7835 1.5018 1.5018 1.7937 1.7937 1.9230 1.9230 5.7750 5.7750 6.4321 6.4321 7.0490 7.0490 7.1144 7.1144 k =-0.1879 0.4381 0.9086 ( 5380 PWs) bands (ev): -36.4536 -36.4536 -23.6405 -23.6405 -23.6392 -23.6392 -17.7475 -17.7475 -17.3845 -17.3845 -17.3571 -17.3571 -8.3847 -8.3847 -8.3780 -8.3780 -7.5820 -7.5820 -7.5445 -7.5445 -7.4595 -7.4595 -7.4204 -7.4204 0.7545 0.7545 1.4921 1.4921 1.8020 1.8020 1.9283 1.9283 5.7306 5.7306 6.4791 6.4791 7.0433 7.0433 7.1487 7.1487 k =-0.1950 0.4546 0.8906 ( 5386 PWs) bands (ev): -36.4537 -36.4537 -23.6408 -23.6408 -23.6395 -23.6395 -17.7471 -17.7471 -17.3841 -17.3841 -17.3567 -17.3567 -8.3840 -8.3840 -8.3773 -8.3773 -7.5810 -7.5810 -7.5456 -7.5456 -7.4553 -7.4553 -7.4181 -7.4181 0.7271 0.7271 1.4829 1.4829 1.8100 1.8100 1.9334 1.9334 5.6889 5.6889 6.5222 6.5222 7.0418 7.0418 7.1833 7.1833 k =-0.2020 0.4711 0.8726 ( 5386 PWs) bands (ev): -36.4537 -36.4537 -23.6410 -23.6410 -23.6397 -23.6397 -17.7468 -17.7468 -17.3837 -17.3837 -17.3563 -17.3563 -8.3834 -8.3834 -8.3765 -8.3765 -7.5800 -7.5800 -7.5468 -7.5468 -7.4511 -7.4511 -7.4160 -7.4160 0.7016 0.7016 1.4741 1.4741 1.8176 1.8176 1.9381 1.9381 5.6502 5.6502 6.5601 6.5601 7.0460 7.0460 7.2176 7.2176 k =-0.2091 0.4877 0.8546 ( 5391 PWs) bands (ev): -36.4537 -36.4537 -23.6412 -23.6412 -23.6399 -23.6399 -17.7464 -17.7464 -17.3833 -17.3833 -17.3560 -17.3560 -8.3829 -8.3829 -8.3759 -8.3759 -7.5790 -7.5790 -7.5479 -7.5479 -7.4472 -7.4472 -7.4139 -7.4139 0.6780 0.6780 1.4659 1.4659 1.8247 1.8247 1.9424 1.9424 5.6146 5.6146 6.5915 6.5915 7.0569 7.0569 7.2511 7.2511 k =-0.2162 0.5042 0.8366 ( 5385 PWs) bands (ev): -36.4538 -36.4538 -23.6413 -23.6413 -23.6401 -23.6401 -17.7461 -17.7461 -17.3830 -17.3830 -17.3556 -17.3556 -8.3825 -8.3825 -8.3753 -8.3753 -7.5780 -7.5780 -7.5491 -7.5491 -7.4435 -7.4435 -7.4121 -7.4121 0.6565 0.6565 1.4583 1.4583 1.8313 1.8313 1.9464 1.9464 5.5824 5.5824 6.6157 6.6157 7.0747 7.0747 7.2833 7.2833 k =-0.2233 0.5208 0.8186 ( 5381 PWs) bands (ev): -36.4538 -36.4538 -23.6415 -23.6415 -23.6403 -23.6403 -17.7459 -17.7459 -17.3827 -17.3827 -17.3552 -17.3552 -8.3821 -8.3821 -8.3747 -8.3747 -7.5770 -7.5770 -7.5502 -7.5502 -7.4402 -7.4402 -7.4105 -7.4105 0.6373 0.6373 1.4515 1.4515 1.8373 1.8373 1.9500 1.9500 5.5536 5.5536 6.6329 6.6329 7.0988 7.0988 7.3137 7.3137 k =-0.2304 0.5373 0.8006 ( 5383 PWs) bands (ev): -36.4538 -36.4538 -23.6416 -23.6416 -23.6405 -23.6405 -17.7456 -17.7456 -17.3825 -17.3825 -17.3549 -17.3549 -8.3817 -8.3817 -8.3743 -8.3743 -7.5761 -7.5761 -7.5512 -7.5512 -7.4371 -7.4371 -7.4090 -7.4090 0.6204 0.6204 1.4454 1.4454 1.8426 1.8426 1.9531 1.9531 5.5284 5.5284 6.6441 6.6441 7.1273 7.1273 7.3418 7.3418 k =-0.2375 0.5539 0.7826 ( 5379 PWs) bands (ev): -36.4538 -36.4538 -23.6417 -23.6417 -23.6407 -23.6407 -17.7454 -17.7454 -17.3823 -17.3823 -17.3547 -17.3547 -8.3814 -8.3814 -8.3739 -8.3739 -7.5753 -7.5753 -7.5522 -7.5522 -7.4345 -7.4345 -7.4078 -7.4078 0.6060 0.6060 1.4402 1.4402 1.8472 1.8472 1.9558 1.9558 5.5070 5.5070 6.6508 6.6508 7.1579 7.1579 7.3669 7.3669 k =-0.2446 0.5704 0.7646 ( 5382 PWs) bands (ev): -36.4539 -36.4539 -23.6418 -23.6418 -23.6408 -23.6408 -17.7453 -17.7453 -17.3821 -17.3821 -17.3545 -17.3545 -8.3812 -8.3812 -8.3735 -8.3735 -7.5746 -7.5746 -7.5531 -7.5531 -7.4322 -7.4322 -7.4068 -7.4068 0.5941 0.5941 1.4358 1.4358 1.8510 1.8510 1.9580 1.9580 5.4893 5.4893 6.6543 6.6543 7.1879 7.1879 7.3886 7.3886 k =-0.2517 0.5869 0.7466 ( 5384 PWs) bands (ev): -36.4539 -36.4539 -23.6419 -23.6419 -23.6409 -23.6409 -17.7451 -17.7451 -17.3820 -17.3820 -17.3543 -17.3543 -8.3810 -8.3810 -8.3733 -8.3733 -7.5740 -7.5740 -7.5538 -7.5538 -7.4304 -7.4304 -7.4060 -7.4060 0.5847 0.5847 1.4324 1.4324 1.8540 1.8540 1.9597 1.9597 5.4754 5.4754 6.6558 6.6558 7.2147 7.2147 7.4062 7.4062 k =-0.2588 0.6035 0.7286 ( 5388 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6409 -23.6409 -17.7450 -17.7450 -17.3819 -17.3819 -17.3542 -17.3542 -8.3809 -8.3809 -8.3731 -8.3731 -7.5735 -7.5735 -7.5543 -7.5543 -7.4291 -7.4291 -7.4055 -7.4055 0.5780 0.5780 1.4300 1.4300 1.8562 1.8562 1.9609 1.9609 5.4655 5.4655 6.6563 6.6563 7.2358 7.2358 7.4192 7.4192 k =-0.2659 0.6200 0.7106 ( 5376 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6410 -23.6410 -17.7450 -17.7450 -17.3819 -17.3819 -17.3541 -17.3541 -8.3808 -8.3808 -8.3730 -8.3730 -7.5732 -7.5732 -7.5547 -7.5547 -7.4284 -7.4284 -7.4051 -7.4051 0.5740 0.5740 1.4285 1.4285 1.8575 1.8575 1.9617 1.9617 5.4596 5.4596 6.6563 6.6563 7.2494 7.2494 7.4272 7.4272 k =-0.2730 0.6366 0.6926 ( 5375 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6410 -23.6410 -17.7449 -17.7449 -17.3819 -17.3819 -17.3540 -17.3540 -8.3808 -8.3808 -8.3729 -8.3729 -7.5731 -7.5731 -7.5548 -7.5548 -7.4281 -7.4281 -7.4050 -7.4050 0.5726 0.5726 1.4280 1.4280 1.8579 1.8579 1.9619 1.9619 5.4576 5.4576 6.6563 6.6563 7.2541 7.2541 7.4299 7.4299 k =-0.2730 0.6366 0.6926 ( 5375 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6410 -23.6410 -17.7449 -17.7449 -17.3819 -17.3819 -17.3540 -17.3540 -8.3808 -8.3808 -8.3729 -8.3729 -7.5731 -7.5731 -7.5548 -7.5548 -7.4281 -7.4281 -7.4050 -7.4050 0.5726 0.5726 1.4280 1.4280 1.8579 1.8579 1.9619 1.9619 5.4576 5.4576 6.6563 6.6563 7.2541 7.2541 7.4299 7.4299 k =-0.2660 0.6202 0.6749 ( 5367 PWs) bands (ev): -36.4539 -36.4539 -23.6424 -23.6424 -23.6405 -23.6405 -17.7451 -17.7451 -17.3821 -17.3821 -17.3540 -17.3540 -8.3818 -8.3818 -8.3731 -8.3731 -7.5742 -7.5742 -7.5555 -7.5555 -7.4292 -7.4292 -7.4036 -7.4036 0.5820 0.5820 1.4177 1.4177 1.8639 1.8639 1.9867 1.9867 5.4323 5.4323 6.6299 6.6299 7.2510 7.2510 7.4280 7.4280 k =-0.2590 0.6039 0.6571 ( 5377 PWs) bands (ev): -36.4539 -36.4539 -23.6428 -23.6428 -23.6400 -23.6400 -17.7452 -17.7452 -17.3822 -17.3822 -17.3540 -17.3540 -8.3832 -8.3832 -8.3724 -8.3724 -7.5754 -7.5754 -7.5555 -7.5555 -7.4305 -7.4305 -7.4020 -7.4020 0.5855 0.5855 1.4093 1.4093 1.8695 1.8695 2.0084 2.0084 5.4133 5.4133 6.6051 6.6051 7.2500 7.2500 7.4280 7.4280 k =-0.2520 0.5876 0.6394 ( 5385 PWs) bands (ev): -36.4539 -36.4539 -23.6432 -23.6432 -23.6396 -23.6396 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3849 -8.3849 -8.3711 -8.3711 -7.5767 -7.5767 -7.5549 -7.5549 -7.4320 -7.4320 -7.4003 -7.4003 0.5831 0.5831 1.4032 1.4032 1.8747 1.8747 2.0270 2.0270 5.4006 5.4006 6.5819 6.5819 7.2513 7.2513 7.4297 7.4297 k =-0.2450 0.5713 0.6216 ( 5385 PWs) bands (ev): -36.4539 -36.4539 -23.6436 -23.6436 -23.6392 -23.6392 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3865 -8.3865 -8.3694 -8.3694 -7.5779 -7.5779 -7.5537 -7.5537 -7.4336 -7.4336 -7.3985 -7.3985 0.5745 0.5745 1.3996 1.3996 1.8793 1.8793 2.0422 2.0422 5.3945 5.3945 6.5603 6.5603 7.2547 7.2547 7.4333 7.4333 k =-0.2380 0.5550 0.6038 ( 5385 PWs) bands (ev): -36.4539 -36.4539 -23.6440 -23.6440 -23.6388 -23.6388 -17.7451 -17.7451 -17.3822 -17.3822 -17.3540 -17.3540 -8.3880 -8.3880 -8.3673 -8.3673 -7.5790 -7.5790 -7.5520 -7.5520 -7.4353 -7.4353 -7.3967 -7.3967 0.5598 0.5598 1.3986 1.3986 1.8833 1.8833 2.0540 2.0540 5.3949 5.3949 6.5402 6.5402 7.2604 7.2604 7.4388 7.4388 k =-0.2310 0.5386 0.5861 ( 5383 PWs) bands (ev): -36.4539 -36.4539 -23.6445 -23.6445 -23.6384 -23.6384 -17.7450 -17.7450 -17.3820 -17.3820 -17.3540 -17.3540 -8.3894 -8.3894 -8.3649 -8.3649 -7.5800 -7.5800 -7.5499 -7.5499 -7.4370 -7.4370 -7.3949 -7.3949 0.5393 0.5393 1.4000 1.4000 1.8865 1.8865 2.0623 2.0623 5.4021 5.4021 6.5219 6.5219 7.2681 7.2681 7.4460 7.4460 k =-0.2240 0.5223 0.5683 ( 5379 PWs) bands (ev): -36.4539 -36.4539 -23.6450 -23.6450 -23.6381 -23.6381 -17.7449 -17.7449 -17.3817 -17.3817 -17.3541 -17.3541 -8.3906 -8.3906 -8.3622 -8.3622 -7.5809 -7.5809 -7.5473 -7.5473 -7.4387 -7.4387 -7.3931 -7.3931 0.5136 0.5136 1.4035 1.4035 1.8889 1.8889 2.0671 2.0671 5.4159 5.4159 6.5054 6.5054 7.2780 7.2780 7.4550 7.4550 k =-0.2170 0.5060 0.5506 ( 5381 PWs) bands (ev): -36.4539 -36.4539 -23.6455 -23.6455 -23.6377 -23.6377 -17.7447 -17.7447 -17.3814 -17.3814 -17.3541 -17.3541 -8.3917 -8.3917 -8.3593 -8.3593 -7.5816 -7.5816 -7.5444 -7.5444 -7.4404 -7.4404 -7.3913 -7.3913 0.4830 0.4830 1.4088 1.4088 1.8901 1.8901 2.0685 2.0685 5.4363 5.4363 6.4910 6.4910 7.2901 7.2901 7.4657 7.4657 k =-0.2100 0.4897 0.5328 ( 5383 PWs) bands (ev): -36.4539 -36.4539 -23.6461 -23.6461 -23.6375 -23.6375 -17.7445 -17.7445 -17.3810 -17.3810 -17.3541 -17.3541 -8.3927 -8.3927 -8.3561 -8.3561 -7.5821 -7.5821 -7.5411 -7.5411 -7.4420 -7.4420 -7.3896 -7.3896 0.4483 0.4483 1.4155 1.4155 1.8903 1.8903 2.0665 2.0665 5.4631 5.4631 6.4788 6.4788 7.3043 7.3043 7.4781 7.4781 k =-0.2030 0.4733 0.5150 ( 5379 PWs) bands (ev): -36.4540 -36.4540 -23.6466 -23.6466 -23.6372 -23.6372 -17.7442 -17.7442 -17.3805 -17.3805 -17.3541 -17.3541 -8.3935 -8.3935 -8.3528 -8.3528 -7.5824 -7.5824 -7.5375 -7.5375 -7.4435 -7.4435 -7.3879 -7.3879 0.4101 0.4101 1.4233 1.4233 1.8891 1.8891 2.0614 2.0614 5.4963 5.4963 6.4691 6.4691 7.3205 7.3205 7.4920 7.4920 k =-0.1960 0.4570 0.4973 ( 5375 PWs) bands (ev): -36.4540 -36.4540 -23.6472 -23.6472 -23.6370 -23.6370 -17.7439 -17.7439 -17.3800 -17.3800 -17.3541 -17.3541 -8.3942 -8.3942 -8.3492 -8.3492 -7.5826 -7.5826 -7.5337 -7.5337 -7.4449 -7.4449 -7.3863 -7.3863 0.3690 0.3690 1.4317 1.4317 1.8866 1.8866 2.0533 2.0533 5.5355 5.5355 6.4621 6.4621 7.3388 7.3388 7.5074 7.5074 k =-0.1890 0.4407 0.4795 ( 5369 PWs) bands (ev): -36.4540 -36.4540 -23.6478 -23.6478 -23.6368 -23.6368 -17.7436 -17.7436 -17.3794 -17.3794 -17.3542 -17.3542 -8.3948 -8.3948 -8.3455 -8.3455 -7.5826 -7.5826 -7.5296 -7.5296 -7.4461 -7.4461 -7.3847 -7.3847 0.3256 0.3256 1.4406 1.4406 1.8827 1.8827 2.0424 2.0424 5.5806 5.5806 6.4581 6.4581 7.3592 7.3592 7.5242 7.5242 k =-0.1820 0.4244 0.4618 ( 5363 PWs) bands (ev): -36.4541 -36.4541 -23.6484 -23.6484 -23.6366 -23.6366 -17.7432 -17.7432 -17.3787 -17.3787 -17.3542 -17.3542 -8.3952 -8.3952 -8.3416 -8.3416 -7.5824 -7.5824 -7.5254 -7.5254 -7.4470 -7.4470 -7.3833 -7.3833 0.2804 0.2804 1.4495 1.4495 1.8774 1.8774 2.0290 2.0290 5.6312 5.6312 6.4571 6.4571 7.3815 7.3815 7.5422 7.5422 k =-0.1750 0.4081 0.4440 ( 5363 PWs) bands (ev): -36.4541 -36.4541 -23.6490 -23.6490 -23.6364 -23.6364 -17.7428 -17.7428 -17.3780 -17.3780 -17.3542 -17.3542 -8.3955 -8.3955 -8.3376 -8.3376 -7.5821 -7.5821 -7.5211 -7.5211 -7.4477 -7.4477 -7.3819 -7.3819 0.2339 0.2339 1.4584 1.4584 1.8705 1.8705 2.0135 2.0135 5.6871 5.6871 6.4594 6.4594 7.4058 7.4058 7.5613 7.5613 k =-0.1680 0.3917 0.4262 ( 5363 PWs) bands (ev): -36.4541 -36.4541 -23.6496 -23.6496 -23.6363 -23.6363 -17.7424 -17.7424 -17.3772 -17.3772 -17.3542 -17.3542 -8.3958 -8.3958 -8.3334 -8.3334 -7.5817 -7.5817 -7.5167 -7.5167 -7.4479 -7.4479 -7.3806 -7.3806 0.1866 0.1866 1.4671 1.4671 1.8622 1.8622 1.9960 1.9960 5.7478 5.7478 6.4650 6.4650 7.4320 7.4320 7.5813 7.5813 k =-0.1610 0.3754 0.4085 ( 5377 PWs) bands (ev): -36.4542 -36.4542 -23.6502 -23.6502 -23.6362 -23.6362 -17.7420 -17.7420 -17.3764 -17.3764 -17.3543 -17.3543 -8.3959 -8.3959 -8.3293 -8.3293 -7.5812 -7.5812 -7.5123 -7.5123 -7.4478 -7.4478 -7.3794 -7.3794 0.1387 0.1387 1.4755 1.4755 1.8525 1.8525 1.9768 1.9768 5.8131 5.8131 6.4741 6.4741 7.4601 7.4601 7.6021 7.6021 k =-0.1540 0.3591 0.3907 ( 5369 PWs) bands (ev): -36.4542 -36.4542 -23.6508 -23.6508 -23.6361 -23.6361 -17.7415 -17.7415 -17.3756 -17.3756 -17.3543 -17.3543 -8.3960 -8.3960 -8.3250 -8.3250 -7.5807 -7.5807 -7.5079 -7.5079 -7.4472 -7.4472 -7.3784 -7.3784 0.0907 0.0907 1.4835 1.4835 1.8414 1.8414 1.9563 1.9563 5.8827 5.8827 6.4865 6.4865 7.4900 7.4900 7.6236 7.6236 k =-0.1470 0.3428 0.3730 ( 5365 PWs) bands (ev): -36.4543 -36.4543 -23.6514 -23.6514 -23.6360 -23.6360 -17.7410 -17.7410 -17.3747 -17.3747 -17.3543 -17.3543 -8.3960 -8.3960 -8.3208 -8.3208 -7.5801 -7.5801 -7.5037 -7.5037 -7.4461 -7.4461 -7.3774 -7.3774 0.0430 0.0430 1.4910 1.4910 1.8291 1.8291 1.9347 1.9347 5.9561 5.9561 6.5023 6.5023 7.5216 7.5216 7.6455 7.6455 k =-0.1400 0.3264 0.3552 ( 5365 PWs) bands (ev): -36.4543 -36.4543 -23.6520 -23.6520 -23.6360 -23.6360 -17.7405 -17.7405 -17.3738 -17.3738 -17.3544 -17.3544 -8.3960 -8.3960 -8.3166 -8.3166 -7.5795 -7.5795 -7.4997 -7.4997 -7.4444 -7.4444 -7.3765 -7.3765 -0.0043 -0.0043 1.4980 1.4980 1.8157 1.8157 1.9123 1.9123 6.0329 6.0329 6.5213 6.5213 7.5550 7.5550 7.6676 7.6676 k =-0.1330 0.3101 0.3374 ( 5375 PWs) bands (ev): -36.4544 -36.4544 -23.6526 -23.6526 -23.6359 -23.6359 -17.7401 -17.7401 -17.3729 -17.3729 -17.3544 -17.3544 -8.3959 -8.3959 -8.3124 -8.3124 -7.5790 -7.5790 -7.4959 -7.4959 -7.4421 -7.4421 -7.3757 -7.3757 -0.0507 -0.0507 1.5045 1.5045 1.8013 1.8013 1.8894 1.8894 6.1129 6.1129 6.5434 6.5434 7.5899 7.5899 7.6897 7.6897 k =-0.1260 0.2938 0.3197 ( 5371 PWs) bands (ev): -36.4544 -36.4544 -23.6532 -23.6532 -23.6359 -23.6359 -17.7396 -17.7396 -17.3720 -17.3720 -17.3544 -17.3544 -8.3958 -8.3958 -8.3082 -8.3082 -7.5784 -7.5784 -7.4923 -7.4923 -7.4393 -7.4393 -7.3750 -7.3750 -0.0961 -0.0961 1.5105 1.5105 1.7861 1.7861 1.8662 1.8662 6.1955 6.1955 6.5684 6.5684 7.6263 7.6263 7.7117 7.7117 k =-0.1190 0.2775 0.3019 ( 5379 PWs) bands (ev): -36.4544 -36.4544 -23.6537 -23.6537 -23.6359 -23.6359 -17.7391 -17.7391 -17.3711 -17.3711 -17.3544 -17.3544 -8.3957 -8.3957 -8.3042 -8.3042 -7.5780 -7.5780 -7.4889 -7.4889 -7.4359 -7.4359 -7.3745 -7.3745 -0.1403 -0.1403 1.5159 1.5159 1.7702 1.7702 1.8429 1.8429 6.2803 6.2803 6.5960 6.5960 7.6642 7.6642 7.7333 7.7333 k =-0.1120 0.2612 0.2842 ( 5371 PWs) bands (ev): -36.4545 -36.4545 -23.6543 -23.6543 -23.6359 -23.6359 -17.7386 -17.7386 -17.3702 -17.3702 -17.3544 -17.3544 -8.3955 -8.3955 -8.3002 -8.3002 -7.5777 -7.5777 -7.4857 -7.4857 -7.4321 -7.4321 -7.3740 -7.3740 -0.1830 -0.1830 1.5209 1.5209 1.7540 1.7540 1.8198 1.8198 6.3669 6.3669 6.6261 6.6261 7.7034 7.7034 7.7544 7.7544 k =-0.1050 0.2448 0.2664 ( 5377 PWs) bands (ev): -36.4545 -36.4545 -23.6548 -23.6548 -23.6359 -23.6359 -17.7382 -17.7382 -17.3693 -17.3693 -17.3545 -17.3545 -8.3954 -8.3954 -8.2964 -8.2964 -7.5774 -7.5774 -7.4827 -7.4827 -7.4280 -7.4280 -7.3736 -7.3736 -0.2240 -0.2240 1.5253 1.5253 1.7375 1.7375 1.7971 1.7971 6.4548 6.4548 6.6582 6.6582 7.7437 7.7437 7.7746 7.7746 k =-0.0980 0.2285 0.2486 ( 5375 PWs) bands (ev): -36.4546 -36.4546 -23.6553 -23.6553 -23.6359 -23.6359 -17.7377 -17.7377 -17.3684 -17.3684 -17.3544 -17.3544 -8.3952 -8.3952 -8.2927 -8.2927 -7.5772 -7.5772 -7.4798 -7.4798 -7.4236 -7.4236 -7.3734 -7.3734 -0.2632 -0.2632 1.5293 1.5293 1.7210 1.7210 1.7750 1.7750 6.5432 6.5432 6.6920 6.6920 7.7850 7.7850 7.7942 7.7942 k =-0.0910 0.2122 0.2309 ( 5375 PWs) bands (ev): -36.4546 -36.4546 -23.6558 -23.6558 -23.6360 -23.6360 -17.7373 -17.7373 -17.3676 -17.3676 -17.3544 -17.3544 -8.3951 -8.3951 -8.2892 -8.2892 -7.5772 -7.5772 -7.4770 -7.4770 -7.4190 -7.4190 -7.3732 -7.3732 -0.3004 -0.3004 1.5328 1.5328 1.7047 1.7047 1.7537 1.7537 6.6315 6.6315 6.7273 6.7273 7.8119 7.8119 7.8278 7.8278 k =-0.0840 0.1959 0.2131 ( 5367 PWs) bands (ev): -36.4547 -36.4547 -23.6563 -23.6563 -23.6360 -23.6360 -17.7369 -17.7369 -17.3668 -17.3668 -17.3544 -17.3544 -8.3949 -8.3949 -8.2859 -8.2859 -7.5772 -7.5772 -7.4742 -7.4742 -7.4144 -7.4144 -7.3731 -7.3731 -0.3354 -0.3354 1.5359 1.5359 1.6888 1.6888 1.7333 1.7333 6.7182 6.7182 6.7642 6.7642 7.8291 7.8291 7.8706 7.8706 k =-0.0770 0.1795 0.1954 ( 5363 PWs) bands (ev): -36.4547 -36.4547 -23.6567 -23.6567 -23.6361 -23.6361 -17.7365 -17.7365 -17.3660 -17.3660 -17.3543 -17.3543 -8.3948 -8.3948 -8.2828 -8.2828 -7.5773 -7.5773 -7.4716 -7.4716 -7.4099 -7.4099 -7.3730 -7.3730 -0.3682 -0.3682 1.5386 1.5386 1.6734 1.6734 1.7140 1.7140 6.7919 6.7919 6.8127 6.8127 7.8448 7.8448 7.9137 7.9137 k =-0.0700 0.1632 0.1776 ( 5361 PWs) bands (ev): -36.4547 -36.4547 -23.6571 -23.6571 -23.6361 -23.6361 -17.7361 -17.7361 -17.3653 -17.3653 -17.3543 -17.3543 -8.3947 -8.3947 -8.2799 -8.2799 -7.5774 -7.5774 -7.4690 -7.4690 -7.4055 -7.4055 -7.3730 -7.3730 -0.3985 -0.3985 1.5408 1.5408 1.6589 1.6589 1.6959 1.6959 6.8326 6.8326 6.8911 6.8911 7.8591 7.8591 7.9324 7.9324 k =-0.0630 0.1469 0.1598 ( 5367 PWs) bands (ev): -36.4548 -36.4548 -23.6575 -23.6575 -23.6361 -23.6361 -17.7358 -17.7358 -17.3647 -17.3647 -17.3543 -17.3543 -8.3946 -8.3946 -8.2773 -8.2773 -7.5776 -7.5776 -7.4665 -7.4665 -7.4013 -7.4013 -7.3731 -7.3731 -0.4263 -0.4263 1.5426 1.5426 1.6453 1.6453 1.6791 1.6791 6.8685 6.8685 6.9692 6.9692 7.8718 7.8718 7.9060 7.9060 k =-0.0560 0.1306 0.1421 ( 5363 PWs) bands (ev): -36.4548 -36.4548 -23.6579 -23.6579 -23.6362 -23.6362 -17.7354 -17.7354 -17.3641 -17.3641 -17.3542 -17.3542 -8.3945 -8.3945 -8.2749 -8.2749 -7.5779 -7.5779 -7.4641 -7.4641 -7.3974 -7.3974 -7.3732 -7.3732 -0.4514 -0.4514 1.5440 1.5440 1.6328 1.6328 1.6638 1.6638 6.9027 6.9027 7.0419 7.0419 7.8798 7.8798 7.8891 7.8891 k =-0.0490 0.1143 0.1243 ( 5359 PWs) bands (ev): -36.4548 -36.4548 -23.6582 -23.6582 -23.6362 -23.6362 -17.7352 -17.7352 -17.3636 -17.3636 -17.3541 -17.3541 -8.3944 -8.3944 -8.2727 -8.2727 -7.5781 -7.5781 -7.4619 -7.4619 -7.3938 -7.3938 -7.3733 -7.3733 -0.4738 -0.4738 1.5450 1.5450 1.6217 1.6217 1.6500 1.6500 6.9348 6.9348 7.1071 7.1071 7.8715 7.8715 7.8951 7.8951 k =-0.0420 0.0979 0.1066 ( 5343 PWs) bands (ev): -36.4548 -36.4548 -23.6584 -23.6584 -23.6362 -23.6362 -17.7349 -17.7349 -17.3631 -17.3631 -17.3540 -17.3540 -8.3943 -8.3943 -8.2709 -8.2709 -7.5784 -7.5784 -7.4599 -7.4599 -7.3907 -7.3907 -7.3734 -7.3734 -0.4934 -0.4934 1.5457 1.5457 1.6120 1.6120 1.6379 1.6379 6.9643 6.9643 7.1630 7.1630 7.8678 7.8678 7.9035 7.9035 k =-0.0350 0.0816 0.0888 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6587 -23.6587 -23.6363 -23.6363 -17.7346 -17.7346 -17.3627 -17.3627 -17.3539 -17.3539 -8.3942 -8.3942 -8.2693 -8.2693 -7.5786 -7.5786 -7.4581 -7.4581 -7.3880 -7.3880 -7.3735 -7.3735 -0.5101 -0.5101 1.5459 1.5459 1.6038 1.6038 1.6275 1.6275 6.9907 6.9907 7.2086 7.2086 7.8718 7.8718 7.9109 7.9109 k =-0.0280 0.0653 0.0710 ( 5345 PWs) bands (ev): -36.4549 -36.4549 -23.6589 -23.6589 -23.6363 -23.6363 -17.7345 -17.7345 -17.3625 -17.3625 -17.3539 -17.3539 -8.3942 -8.3942 -8.2680 -8.2680 -7.5789 -7.5789 -7.4566 -7.4566 -7.3859 -7.3859 -7.3735 -7.3735 -0.5238 -0.5238 1.5458 1.5458 1.5973 1.5973 1.6189 1.6189 7.0131 7.0131 7.2435 7.2435 7.8819 7.8819 7.9172 7.9172 k =-0.0210 0.0490 0.0533 ( 5331 PWs) bands (ev): -36.4549 -36.4549 -23.6590 -23.6590 -23.6363 -23.6363 -17.7343 -17.7343 -17.3622 -17.3622 -17.3538 -17.3538 -8.3941 -8.3941 -8.2669 -8.2669 -7.5790 -7.5790 -7.4554 -7.4554 -7.3842 -7.3842 -7.3735 -7.3735 -0.5345 -0.5345 1.5455 1.5455 1.5924 1.5924 1.6122 1.6122 7.0313 7.0313 7.2685 7.2685 7.8950 7.8950 7.9227 7.9227 k =-0.0140 0.0326 0.0355 ( 5323 PWs) bands (ev): -36.4549 -36.4549 -23.6591 -23.6591 -23.6363 -23.6363 -17.7342 -17.7342 -17.3620 -17.3620 -17.3538 -17.3538 -8.3941 -8.3941 -8.2662 -8.2662 -7.5792 -7.5792 -7.4545 -7.4545 -7.3831 -7.3831 -7.3734 -7.3734 -0.5422 -0.5422 1.5451 1.5451 1.5890 1.5890 1.6074 1.6074 7.0447 7.0447 7.2848 7.2848 7.9070 7.9070 7.9279 7.9279 k =-0.0070 0.0163 0.0178 ( 5327 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3941 -8.3941 -8.2657 -8.2657 -7.5793 -7.5793 -7.4539 -7.4539 -7.3824 -7.3824 -7.3733 -7.3733 -0.5469 -0.5469 1.5447 1.5447 1.5871 1.5871 1.6044 1.6044 7.0528 7.0528 7.2939 7.2939 7.9143 7.9143 7.9326 7.9326 k = 0.0000 0.0000 0.0000 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3941 -8.3941 -8.2656 -8.2656 -7.5793 -7.5793 -7.4538 -7.4538 -7.3822 -7.3822 -7.3733 -7.3733 -0.5484 -0.5484 1.5446 1.5446 1.5864 1.5864 1.6034 1.6034 7.0556 7.0556 7.2968 7.2968 7.9165 7.9165 7.9347 7.9347 k = 0.0000 0.0000 0.0000 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3941 -8.3941 -8.2656 -8.2656 -7.5793 -7.5793 -7.4538 -7.4538 -7.3822 -7.3822 -7.3733 -7.3733 -0.5484 -0.5484 1.5446 1.5446 1.5864 1.5864 1.6034 1.6034 7.0556 7.0556 7.2968 7.2968 7.9165 7.9165 7.9347 7.9347 k = 0.0227 0.0097-0.0000 ( 5331 PWs) bands (ev): -36.4549 -36.4549 -23.6592 -23.6592 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3940 -8.3940 -8.2657 -8.2657 -7.5791 -7.5791 -7.4538 -7.4538 -7.3822 -7.3822 -7.3735 -7.3735 -0.5472 -0.5472 1.5446 1.5446 1.5750 1.5750 1.6125 1.6125 7.0590 7.0590 7.2986 7.2986 7.9162 7.9162 7.9344 7.9344 k = 0.0455 0.0195 0.0000 ( 5331 PWs) bands (ev): -36.4549 -36.4549 -23.6591 -23.6591 -23.6364 -23.6364 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3936 -8.3936 -8.2661 -8.2661 -7.5784 -7.5784 -7.4539 -7.4539 -7.3820 -7.3820 -7.3744 -7.3744 -0.5437 -0.5437 1.5445 1.5445 1.5559 1.5559 1.6247 1.6247 7.0692 7.0692 7.3038 7.3038 7.9151 7.9151 7.9333 7.9333 k = 0.0682 0.0292-0.0000 ( 5327 PWs) bands (ev): -36.4549 -36.4549 -23.6591 -23.6591 -23.6365 -23.6365 -17.7341 -17.7341 -17.3619 -17.3619 -17.3537 -17.3537 -8.3929 -8.3929 -8.2667 -8.2667 -7.5774 -7.5774 -7.4541 -7.4541 -7.3818 -7.3818 -7.3757 -7.3757 -0.5378 -0.5378 1.5338 1.5338 1.5443 1.5443 1.6353 1.6353 7.0861 7.0861 7.3125 7.3125 7.9135 7.9135 7.9316 7.9316 k = 0.0909 0.0390 0.0000 ( 5327 PWs) bands (ev): -36.4549 -36.4549 -23.6590 -23.6590 -23.6366 -23.6366 -17.7341 -17.7341 -17.3619 -17.3619 -17.3537 -17.3537 -8.3920 -8.3920 -8.2675 -8.2675 -7.5759 -7.5759 -7.4544 -7.4544 -7.3816 -7.3816 -7.3776 -7.3776 -0.5297 -0.5297 1.5093 1.5093 1.5441 1.5441 1.6440 1.6440 7.1095 7.1095 7.3247 7.3247 7.9111 7.9112 7.9293 7.9293 k = 0.1136 0.0487 0.0000 ( 5319 PWs) bands (ev): -36.4549 -36.4549 -23.6588 -23.6588 -23.6367 -23.6367 -17.7341 -17.7341 -17.3619 -17.3619 -17.3537 -17.3537 -8.3909 -8.3909 -8.2685 -8.2685 -7.5741 -7.5741 -7.4547 -7.4547 -7.3812 -7.3812 -7.3800 -7.3800 -0.5194 -0.5194 1.4827 1.4827 1.5439 1.5439 1.6508 1.6508 7.1391 7.1391 7.3403 7.3403 7.9083 7.9083 7.9264 7.9264 k = 0.1364 0.0585-0.0000 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6587 -23.6587 -23.6369 -23.6369 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3895 -8.3895 -8.2698 -8.2698 -7.5718 -7.5718 -7.4551 -7.4551 -7.3828 -7.3828 -7.3808 -7.3808 -0.5070 -0.5070 1.4542 1.4542 1.5435 1.5435 1.6557 1.6557 7.1746 7.1746 7.3592 7.3592 7.9050 7.9050 7.9230 7.9230 k = 0.1591 0.0682-0.0000 ( 5335 PWs) bands (ev): -36.4549 -36.4549 -23.6585 -23.6585 -23.6371 -23.6371 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3879 -8.3879 -8.2712 -8.2712 -7.5692 -7.5692 -7.4556 -7.4556 -7.3861 -7.3861 -7.3803 -7.3803 -0.4928 -0.4928 1.4240 1.4240 1.5431 1.5431 1.6591 1.6591 7.2156 7.2156 7.3815 7.3815 7.9013 7.9013 7.9193 7.9193 k = 0.1818 0.0780 0.0000 ( 5342 PWs) bands (ev): -36.4549 -36.4549 -23.6583 -23.6583 -23.6373 -23.6373 -17.7342 -17.7342 -17.3619 -17.3619 -17.3538 -17.3538 -8.3861 -8.3861 -8.2728 -8.2728 -7.5662 -7.5662 -7.4560 -7.4560 -7.3899 -7.3899 -7.3798 -7.3798 -0.4769 -0.4769 1.3924 1.3924 1.5427 1.5427 1.6610 1.6610 7.2617 7.2617 7.4070 7.4070 7.8973 7.8973 7.9153 7.9153 k = 0.2045 0.0877 0.0000 ( 5338 PWs) bands (ev): -36.4549 -36.4549 -23.6581 -23.6581 -23.6375 -23.6375 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3841 -8.3841 -8.2746 -8.2746 -7.5629 -7.5629 -7.4566 -7.4566 -7.3940 -7.3940 -7.3793 -7.3793 -0.4595 -0.4595 1.3598 1.3598 1.5423 1.5423 1.6617 1.6617 7.3124 7.3124 7.4356 7.4356 7.8932 7.8932 7.9110 7.9110 k = 0.2273 0.0975-0.0000 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6578 -23.6578 -23.6377 -23.6377 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3820 -8.3820 -8.2766 -8.2766 -7.5592 -7.5592 -7.4571 -7.4571 -7.3985 -7.3985 -7.3788 -7.3788 -0.4408 -0.4408 1.3264 1.3264 1.5418 1.5418 1.6613 1.6613 7.3669 7.3669 7.4673 7.4673 7.8889 7.8889 7.9067 7.9067 k = 0.2500 0.1072 0.0000 ( 5342 PWs) bands (ev): -36.4549 -36.4549 -23.6576 -23.6576 -23.6380 -23.6380 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3798 -8.3798 -8.2787 -8.2787 -7.5553 -7.5553 -7.4576 -7.4576 -7.4034 -7.4034 -7.3782 -7.3782 -0.4212 -0.4212 1.2927 1.2927 1.5414 1.5414 1.6601 1.6601 7.4248 7.4248 7.5018 7.5018 7.8847 7.8847 7.9024 7.9024 k = 0.2727 0.1170-0.0000 ( 5342 PWs) bands (ev): -36.4549 -36.4549 -23.6573 -23.6573 -23.6382 -23.6382 -17.7342 -17.7342 -17.3619 -17.3619 -17.3537 -17.3537 -8.3774 -8.3774 -8.2808 -8.2808 -7.5511 -7.5511 -7.4581 -7.4581 -7.4084 -7.4084 -7.3777 -7.3777 -0.4010 -0.4010 1.2592 1.2592 1.5409 1.5409 1.6583 1.6583 7.4851 7.4851 7.5390 7.5390 7.8805 7.8805 7.8981 7.8981 k = 0.2955 0.1267 0.0000 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6571 -23.6571 -23.6385 -23.6385 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3750 -8.3750 -8.2830 -8.2830 -7.5466 -7.5466 -7.4586 -7.4586 -7.4137 -7.4137 -7.3772 -7.3772 -0.3806 -0.3806 1.2263 1.2263 1.5404 1.5404 1.6559 1.6559 7.5470 7.5470 7.5786 7.5786 7.8765 7.8765 7.8940 7.8940 k = 0.3182 0.1364-0.0000 ( 5370 PWs) bands (ev): -36.4549 -36.4549 -23.6568 -23.6568 -23.6387 -23.6387 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3726 -8.3726 -8.2853 -8.2853 -7.5421 -7.5421 -7.4591 -7.4591 -7.4191 -7.4191 -7.3767 -7.3767 -0.3604 -0.3604 1.1946 1.1946 1.5400 1.5400 1.6533 1.6533 7.6096 7.6096 7.6204 7.6204 7.8727 7.8727 7.8901 7.8901 k = 0.3409 0.1462 0.0000 ( 5366 PWs) bands (ev): -36.4549 -36.4549 -23.6566 -23.6566 -23.6390 -23.6390 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3702 -8.3702 -8.2875 -8.2875 -7.5374 -7.5374 -7.4595 -7.4595 -7.4246 -7.4246 -7.3762 -7.3762 -0.3408 -0.3408 1.1646 1.1646 1.5396 1.5396 1.6506 1.6506 7.6640 7.6640 7.6718 7.6718 7.8693 7.8693 7.8866 7.8866 k = 0.3636 0.1559 0.0000 ( 5362 PWs) bands (ev): -36.4549 -36.4549 -23.6564 -23.6564 -23.6392 -23.6392 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3679 -8.3679 -8.2896 -8.2896 -7.5326 -7.5326 -7.4599 -7.4599 -7.4300 -7.4300 -7.3758 -7.3758 -0.3223 -0.3223 1.1370 1.1370 1.5392 1.5392 1.6479 1.6479 7.7086 7.7086 7.7320 7.7320 7.8663 7.8663 7.8834 7.8834 k = 0.3864 0.1657-0.0000 ( 5370 PWs) bands (ev): -36.4549 -36.4549 -23.6562 -23.6562 -23.6394 -23.6394 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3658 -8.3658 -8.2916 -8.2916 -7.5280 -7.5280 -7.4603 -7.4603 -7.4352 -7.4352 -7.3754 -7.3754 -0.3055 -0.3055 1.1122 1.1122 1.5389 1.5389 1.6454 1.6454 7.7536 7.7536 7.7887 7.7887 7.8638 7.8638 7.8806 7.8806 k = 0.4091 0.1754-0.0000 ( 5366 PWs) bands (ev): -36.4549 -36.4549 -23.6560 -23.6560 -23.6396 -23.6396 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3639 -8.3639 -8.2934 -8.2934 -7.5237 -7.5237 -7.4606 -7.4606 -7.4401 -7.4401 -7.3751 -7.3751 -0.2909 -0.2909 1.0910 1.0910 1.5386 1.5386 1.6432 1.6432 7.7975 7.7975 7.8393 7.8393 7.8623 7.8623 7.8784 7.8784 k = 0.4318 0.1852 0.0000 ( 5366 PWs) bands (ev): -36.4549 -36.4549 -23.6559 -23.6559 -23.6397 -23.6397 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3623 -8.3623 -8.2949 -8.2949 -7.5198 -7.5198 -7.4608 -7.4608 -7.4444 -7.4444 -7.3749 -7.3749 -0.2789 -0.2789 1.0738 1.0738 1.5384 1.5384 1.6413 1.6413 7.8382 7.8382 7.8586 7.8586 7.8766 7.8766 7.8851 7.8851 k = 0.4545 0.1949 0.0000 ( 5354 PWs) bands (ev): -36.4549 -36.4549 -23.6558 -23.6558 -23.6398 -23.6398 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3611 -8.3611 -8.2961 -8.2961 -7.5167 -7.5167 -7.4609 -7.4609 -7.4478 -7.4478 -7.3747 -7.3747 -0.2699 -0.2699 1.0612 1.0612 1.5383 1.5383 1.6400 1.6400 7.8578 7.8578 7.8713 7.8713 7.8768 7.8768 7.9184 7.9184 k = 0.4773 0.2047-0.0000 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6557 -23.6557 -23.6399 -23.6399 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3604 -8.3604 -8.2968 -8.2968 -7.5146 -7.5146 -7.4611 -7.4611 -7.4501 -7.4501 -7.3746 -7.3746 -0.2644 -0.2644 1.0534 1.0534 1.5382 1.5382 1.6392 1.6392 7.8572 7.8572 7.8741 7.8741 7.8971 7.8971 7.9397 7.9397 k = 0.5000 0.2144 0.0000 ( 5338 PWs) bands (ev): -36.4549 -36.4549 -23.6557 -23.6557 -23.6399 -23.6399 -17.7341 -17.7341 -17.3620 -17.3620 -17.3536 -17.3536 -8.3601 -8.3601 -8.2970 -8.2970 -7.5139 -7.5139 -7.4611 -7.4611 -7.4509 -7.4509 -7.3746 -7.3746 -0.2626 -0.2626 1.0508 1.0508 1.5382 1.5382 1.6389 1.6389 7.8570 7.8570 7.8739 7.8739 7.9057 7.9057 7.9470 7.9470 k = 0.5000 0.2144 0.0000 ( 5338 PWs) bands (ev): -36.4549 -36.4549 -23.6557 -23.6557 -23.6399 -23.6399 -17.7341 -17.7341 -17.3620 -17.3620 -17.3536 -17.3536 -8.3601 -8.3601 -8.2970 -8.2970 -7.5139 -7.5139 -7.4611 -7.4611 -7.4509 -7.4509 -7.3746 -7.3746 -0.2626 -0.2626 1.0508 1.0508 1.5382 1.5382 1.6389 1.6389 7.8570 7.8570 7.8739 7.8739 7.9057 7.9057 7.9470 7.9470 k = 0.4929 0.2310 0.0180 ( 5344 PWs) bands (ev): -36.4549 -36.4549 -23.6556 -23.6556 -23.6399 -23.6399 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3602 -8.3602 -8.2972 -8.2972 -7.5139 -7.5139 -7.4620 -7.4620 -7.4502 -7.4502 -7.3747 -7.3747 -0.2612 -0.2612 1.0521 1.0521 1.5383 1.5383 1.6394 1.6394 7.8319 7.8319 7.8661 7.8662 7.9030 7.9030 7.9673 7.9673 k = 0.4858 0.2475 0.0360 ( 5346 PWs) bands (ev): -36.4549 -36.4549 -23.6556 -23.6556 -23.6399 -23.6399 -17.7342 -17.7342 -17.3621 -17.3621 -17.3537 -17.3537 -8.3603 -8.3603 -8.2975 -8.2975 -7.5139 -7.5139 -7.4641 -7.4641 -7.4486 -7.4486 -7.3752 -7.3752 -0.2572 -0.2572 1.0562 1.0562 1.5388 1.5388 1.6409 1.6409 7.7708 7.7708 7.8619 7.8619 7.8956 7.8956 7.9966 7.9966 k = 0.4787 0.2640 0.0540 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6555 -23.6555 -23.6399 -23.6399 -17.7343 -17.7343 -17.3623 -17.3623 -17.3538 -17.3538 -8.3605 -8.3605 -8.2981 -8.2981 -7.5140 -7.5140 -7.4670 -7.4670 -7.4468 -7.4468 -7.3760 -7.3760 -0.2506 -0.2506 1.0630 1.0630 1.5395 1.5395 1.6435 1.6435 7.6968 7.6968 7.8566 7.8567 7.8833 7.8833 8.0202 8.0202 k = 0.4716 0.2806 0.0720 ( 5362 PWs) bands (ev): -36.4549 -36.4549 -23.6553 -23.6553 -23.6399 -23.6399 -17.7345 -17.7345 -17.3625 -17.3625 -17.3538 -17.3538 -8.3609 -8.3609 -8.2989 -8.2989 -7.5141 -7.5141 -7.4702 -7.4702 -7.4450 -7.4450 -7.3770 -7.3770 -0.2413 -0.2413 1.0725 1.0725 1.5406 1.5406 1.6470 1.6470 7.6154 7.6154 7.8496 7.8496 7.8665 7.8665 8.0381 8.0381 k = 0.4645 0.2971 0.0900 ( 5370 PWs) bands (ev): -36.4549 -36.4549 -23.6551 -23.6551 -23.6399 -23.6399 -17.7347 -17.7347 -17.3629 -17.3629 -17.3539 -17.3539 -8.3613 -8.3613 -8.3000 -8.3000 -7.5143 -7.5143 -7.4737 -7.4737 -7.4433 -7.4433 -7.3783 -7.3783 -0.2294 -0.2294 1.0846 1.0846 1.5419 1.5419 1.6514 1.6514 7.5292 7.5292 7.8402 7.8402 7.8458 7.8458 8.0518 8.0518 k = 0.4574 0.3137 0.1080 ( 5374 PWs) bands (ev): -36.4549 -36.4549 -23.6549 -23.6549 -23.6398 -23.6398 -17.7349 -17.7349 -17.3632 -17.3632 -17.3540 -17.3540 -8.3619 -8.3619 -8.3013 -8.3013 -7.5147 -7.5147 -7.4772 -7.4772 -7.4418 -7.4418 -7.3798 -7.3798 -0.2149 -0.2149 1.0993 1.0993 1.5433 1.5433 1.6568 1.6568 7.4396 7.4396 7.8189 7.8189 7.8310 7.8310 8.0558 8.0559 k = 0.4503 0.3302 0.1260 ( 5376 PWs) bands (ev): -36.4548 -36.4548 -23.6546 -23.6546 -23.6398 -23.6398 -17.7352 -17.7352 -17.3637 -17.3637 -17.3541 -17.3541 -8.3625 -8.3625 -8.3028 -8.3028 -7.5152 -7.5152 -7.4808 -7.4808 -7.4405 -7.4405 -7.3815 -7.3815 -0.1980 -0.1980 1.1166 1.1166 1.5450 1.5450 1.6629 1.6629 7.3476 7.3476 7.7895 7.7895 7.8187 7.8187 8.0078 8.0078 k = 0.4432 0.3468 0.1440 ( 5374 PWs) bands (ev): -36.4548 -36.4548 -23.6543 -23.6543 -23.6398 -23.6398 -17.7355 -17.7355 -17.3642 -17.3642 -17.3541 -17.3541 -8.3632 -8.3632 -8.3045 -8.3045 -7.5160 -7.5160 -7.4844 -7.4844 -7.4394 -7.4394 -7.3833 -7.3833 -0.1786 -0.1786 1.1363 1.1363 1.5467 1.5467 1.6698 1.6698 7.2540 7.2540 7.7561 7.7561 7.8050 7.8050 7.9576 7.9576 k = 0.4362 0.3633 0.1620 ( 5372 PWs) bands (ev): -36.4548 -36.4548 -23.6539 -23.6539 -23.6397 -23.6397 -17.7358 -17.7358 -17.3648 -17.3648 -17.3542 -17.3542 -8.3640 -8.3640 -8.3064 -8.3064 -7.5170 -7.5170 -7.4879 -7.4879 -7.4386 -7.4386 -7.3852 -7.3852 -0.1570 -0.1570 1.1583 1.1583 1.5485 1.5485 1.6774 1.6774 7.1594 7.1594 7.7191 7.7191 7.7899 7.7899 7.9082 7.9082 k = 0.4291 0.3798 0.1800 ( 5366 PWs) bands (ev): -36.4547 -36.4547 -23.6535 -23.6535 -23.6397 -23.6397 -17.7361 -17.7361 -17.3654 -17.3654 -17.3542 -17.3542 -8.3649 -8.3649 -8.3085 -8.3085 -7.5184 -7.5184 -7.4912 -7.4912 -7.4380 -7.4380 -7.3870 -7.3870 -0.1330 -0.1330 1.1827 1.1827 1.5503 1.5503 1.6855 1.6855 7.0643 7.0643 7.6786 7.6786 7.7735 7.7735 7.8599 7.8599 k = 0.4220 0.3964 0.1980 ( 5366 PWs) bands (ev): -36.4547 -36.4547 -23.6531 -23.6531 -23.6397 -23.6397 -17.7365 -17.7365 -17.3661 -17.3661 -17.3543 -17.3543 -8.3658 -8.3658 -8.3108 -8.3108 -7.5203 -7.5203 -7.4943 -7.4943 -7.4376 -7.4376 -7.3889 -7.3889 -0.1070 -0.1070 1.2092 1.2092 1.5520 1.5520 1.6941 1.6941 6.9690 6.9690 7.6349 7.6349 7.7561 7.7561 7.8129 7.8129 k = 0.4149 0.4129 0.2160 ( 5370 PWs) bands (ev): -36.4547 -36.4547 -23.6526 -23.6526 -23.6396 -23.6396 -17.7369 -17.7369 -17.3669 -17.3669 -17.3543 -17.3543 -8.3668 -8.3668 -8.3133 -8.3133 -7.5226 -7.5226 -7.4972 -7.4972 -7.4374 -7.4374 -7.3907 -7.3907 -0.0790 -0.0790 1.2377 1.2377 1.5536 1.5536 1.7030 1.7030 6.8741 6.8741 7.5881 7.5881 7.7376 7.7376 7.7673 7.7673 k = 0.4078 0.4295 0.2340 ( 5362 PWs) bands (ev): -36.4546 -36.4546 -23.6521 -23.6521 -23.6396 -23.6396 -17.7373 -17.7373 -17.3677 -17.3677 -17.3543 -17.3543 -8.3678 -8.3678 -8.3160 -8.3160 -7.5253 -7.5253 -7.4998 -7.4998 -7.4372 -7.4372 -7.3924 -7.3924 -0.0490 -0.0490 1.2682 1.2682 1.5549 1.5549 1.7121 1.7121 6.7797 6.7797 7.5387 7.5387 7.7181 7.7181 7.7237 7.7237 k = 0.4007 0.4460 0.2520 ( 5361 PWs) bands (ev): -36.4546 -36.4546 -23.6516 -23.6516 -23.6396 -23.6396 -17.7378 -17.7378 -17.3685 -17.3685 -17.3544 -17.3544 -8.3689 -8.3689 -8.3188 -8.3188 -7.5284 -7.5284 -7.5024 -7.5024 -7.4372 -7.4372 -7.3940 -7.3940 -0.0174 -0.0174 1.3005 1.3005 1.5560 1.5560 1.7214 1.7214 6.6863 6.6863 7.4869 7.4869 7.6807 7.6807 7.6989 7.6989 k = 0.3936 0.4626 0.2700 ( 5361 PWs) bands (ev): -36.4545 -36.4545 -23.6511 -23.6511 -23.6396 -23.6396 -17.7382 -17.7382 -17.3694 -17.3694 -17.3544 -17.3544 -8.3700 -8.3700 -8.3218 -8.3218 -7.5317 -7.5317 -7.5049 -7.5049 -7.4371 -7.4371 -7.3955 -7.3955 0.0159 0.0159 1.3344 1.3344 1.5566 1.5566 1.7306 1.7306 6.5940 6.5940 7.4331 7.4331 7.6400 7.6400 7.6786 7.6786 k = 0.3865 0.4791 0.2880 ( 5365 PWs) bands (ev): -36.4545 -36.4545 -23.6505 -23.6505 -23.6396 -23.6396 -17.7387 -17.7387 -17.3703 -17.3703 -17.3544 -17.3544 -8.3712 -8.3712 -8.3249 -8.3249 -7.5352 -7.5352 -7.5075 -7.5075 -7.4370 -7.4370 -7.3969 -7.3969 0.0505 0.0505 1.3698 1.3698 1.5567 1.5567 1.7398 1.7398 6.5031 6.5031 7.3780 7.3780 7.6011 7.6011 7.6581 7.6581 k = 0.3794 0.4956 0.3060 ( 5357 PWs) bands (ev): -36.4544 -36.4544 -23.6499 -23.6499 -23.6396 -23.6396 -17.7392 -17.7392 -17.3712 -17.3712 -17.3544 -17.3544 -8.3723 -8.3723 -8.3281 -8.3281 -7.5388 -7.5388 -7.5102 -7.5102 -7.4368 -7.4368 -7.3982 -7.3982 0.0864 0.0864 1.4065 1.4065 1.5561 1.5561 1.7488 1.7488 6.4140 6.4140 7.3219 7.3219 7.5640 7.5640 7.6376 7.6376 k = 0.3723 0.5122 0.3240 ( 5353 PWs) bands (ev): -36.4544 -36.4544 -23.6493 -23.6493 -23.6396 -23.6396 -17.7397 -17.7397 -17.3722 -17.3722 -17.3543 -17.3543 -8.3734 -8.3734 -8.3313 -8.3313 -7.5423 -7.5423 -7.5131 -7.5131 -7.4365 -7.4365 -7.3994 -7.3994 0.1233 0.1233 1.4443 1.4443 1.5548 1.5548 1.7576 1.7576 6.3267 6.3267 7.2656 7.2656 7.5288 7.5288 7.6172 7.6172 k = 0.3652 0.5287 0.3420 ( 5357 PWs) bands (ev): -36.4543 -36.4543 -23.6487 -23.6487 -23.6397 -23.6397 -17.7402 -17.7402 -17.3731 -17.3731 -17.3543 -17.3543 -8.3745 -8.3745 -8.3347 -8.3347 -7.5458 -7.5458 -7.5162 -7.5162 -7.4360 -7.4360 -7.4005 -7.4005 0.1609 0.1609 1.4830 1.4830 1.5527 1.5527 1.7662 1.7662 6.2417 6.2417 7.2095 7.2095 7.4955 7.4955 7.5971 7.5971 k = 0.3581 0.5453 0.3600 ( 5363 PWs) bands (ev): -36.4543 -36.4543 -23.6481 -23.6481 -23.6397 -23.6397 -17.7407 -17.7407 -17.3740 -17.3740 -17.3543 -17.3543 -8.3756 -8.3756 -8.3381 -8.3381 -7.5492 -7.5492 -7.5194 -7.5194 -7.4353 -7.4353 -7.4015 -7.4015 0.1991 0.1991 1.5222 1.5222 1.5498 1.5498 1.7744 1.7744 6.1591 6.1591 7.1542 7.1542 7.4642 7.4642 7.5775 7.5775 k = 0.3510 0.5618 0.3780 ( 5369 PWs) bands (ev): -36.4542 -36.4542 -23.6475 -23.6475 -23.6398 -23.6398 -17.7411 -17.7411 -17.3749 -17.3749 -17.3543 -17.3543 -8.3766 -8.3766 -8.3416 -8.3416 -7.5524 -7.5524 -7.5228 -7.5228 -7.4345 -7.4345 -7.4026 -7.4026 0.2376 0.2376 1.5443 1.5443 1.5634 1.5634 1.7823 1.7823 6.0792 6.0792 7.1002 7.1002 7.4349 7.4349 7.5585 7.5585 k = 0.3439 0.5784 0.3960 ( 5367 PWs) bands (ev): -36.4542 -36.4542 -23.6469 -23.6469 -23.6399 -23.6399 -17.7416 -17.7416 -17.3758 -17.3758 -17.3543 -17.3543 -8.3775 -8.3775 -8.3450 -8.3450 -7.5554 -7.5554 -7.5262 -7.5262 -7.4335 -7.4335 -7.4035 -7.4035 0.2761 0.2761 1.5392 1.5392 1.6032 1.6032 1.7900 1.7900 6.0023 6.0023 7.0479 7.0479 7.4077 7.4077 7.5403 7.5403 k = 0.3368 0.5949 0.4140 ( 5373 PWs) bands (ev): -36.4542 -36.4542 -23.6462 -23.6462 -23.6400 -23.6400 -17.7421 -17.7421 -17.3767 -17.3767 -17.3542 -17.3542 -8.3783 -8.3783 -8.3484 -8.3484 -7.5582 -7.5582 -7.5298 -7.5298 -7.4324 -7.4324 -7.4045 -7.4045 0.3142 0.3142 1.5324 1.5324 1.6435 1.6435 1.7974 1.7974 5.9286 5.9286 6.9976 6.9976 7.3825 7.3825 7.5231 7.5231 k = 0.3297 0.6114 0.4320 ( 5371 PWs) bands (ev): -36.4541 -36.4541 -23.6456 -23.6456 -23.6401 -23.6401 -17.7425 -17.7425 -17.3775 -17.3775 -17.3542 -17.3542 -8.3790 -8.3790 -8.3518 -8.3518 -7.5607 -7.5607 -7.5333 -7.5333 -7.4313 -7.4313 -7.4054 -7.4054 0.3517 0.3517 1.5242 1.5242 1.6835 1.6835 1.8046 1.8046 5.8583 5.8583 6.9497 6.9497 7.3595 7.3595 7.5069 7.5069 k = 0.3226 0.6280 0.4500 ( 5375 PWs) bands (ev): -36.4541 -36.4541 -23.6450 -23.6450 -23.6403 -23.6403 -17.7429 -17.7429 -17.3782 -17.3782 -17.3542 -17.3542 -8.3796 -8.3796 -8.3552 -8.3552 -7.5630 -7.5630 -7.5369 -7.5369 -7.4301 -7.4301 -7.4062 -7.4062 0.3881 0.3881 1.5147 1.5147 1.7231 1.7231 1.8116 1.8116 5.7919 5.7919 6.9043 6.9043 7.3386 7.3386 7.4919 7.4919 k = 0.3156 0.6445 0.4680 ( 5383 PWs) bands (ev): -36.4540 -36.4540 -23.6444 -23.6444 -23.6404 -23.6404 -17.7433 -17.7433 -17.3790 -17.3790 -17.3542 -17.3542 -8.3800 -8.3800 -8.3584 -8.3584 -7.5650 -7.5650 -7.5403 -7.5403 -7.4290 -7.4290 -7.4069 -7.4069 0.4231 0.4231 1.5039 1.5039 1.7620 1.7620 1.8185 1.8185 5.7295 5.7295 6.8614 6.8614 7.3199 7.3199 7.4783 7.4783 k = 0.3085 0.6611 0.4860 ( 5387 PWs) bands (ev): -36.4540 -36.4540 -23.6438 -23.6438 -23.6406 -23.6406 -17.7437 -17.7437 -17.3796 -17.3796 -17.3541 -17.3541 -8.3803 -8.3803 -8.3616 -8.3616 -7.5667 -7.5667 -7.5435 -7.5435 -7.4280 -7.4280 -7.4074 -7.4074 0.4561 0.4561 1.4920 1.4920 1.7997 1.7997 1.8253 1.8253 5.6715 5.6715 6.8212 6.8212 7.3034 7.3034 7.4661 7.4661 k = 0.3014 0.6776 0.5040 ( 5389 PWs) bands (ev): -36.4540 -36.4540 -23.6432 -23.6432 -23.6409 -23.6409 -17.7440 -17.7440 -17.3802 -17.3802 -17.3541 -17.3541 -8.3804 -8.3804 -8.3645 -8.3645 -7.5683 -7.5683 -7.5466 -7.5466 -7.4273 -7.4273 -7.4076 -7.4076 0.4866 0.4866 1.4793 1.4793 1.8319 1.8319 1.8362 1.8362 5.6182 5.6182 6.7836 6.7836 7.2890 7.2890 7.4555 7.4555 k = 0.2943 0.6942 0.5220 ( 5379 PWs) bands (ev): -36.4540 -36.4540 -23.6426 -23.6426 -23.6411 -23.6411 -17.7443 -17.7443 -17.3807 -17.3807 -17.3541 -17.3541 -8.3804 -8.3804 -8.3673 -8.3673 -7.5696 -7.5696 -7.5493 -7.5493 -7.4269 -7.4269 -7.4075 -7.4075 0.5142 0.5142 1.4661 1.4661 1.8387 1.8387 1.8709 1.8709 5.5698 5.5698 6.7484 6.7484 7.2770 7.2770 7.4465 7.4465 k = 0.2872 0.7107 0.5400 ( 5383 PWs) bands (ev): -36.4539 -36.4539 -23.6421 -23.6421 -23.6414 -23.6414 -17.7446 -17.7446 -17.3812 -17.3812 -17.3541 -17.3541 -8.3803 -8.3803 -8.3698 -8.3698 -7.5708 -7.5708 -7.5516 -7.5516 -7.4269 -7.4269 -7.4071 -7.4071 0.5381 0.5381 1.4528 1.4528 1.8452 1.8452 1.9036 1.9036 5.5267 5.5267 6.7156 6.7156 7.2671 7.2671 7.4392 7.4392 k = 0.2801 0.7272 0.5580 ( 5371 PWs) bands (ev): -36.4539 -36.4539 -23.6417 -23.6417 -23.6415 -23.6415 -17.7448 -17.7448 -17.3815 -17.3815 -17.3540 -17.3540 -8.3804 -8.3804 -8.3717 -8.3717 -7.5720 -7.5720 -7.5535 -7.5535 -7.4273 -7.4273 -7.4062 -7.4062 0.5578 0.5578 1.4399 1.4399 1.8517 1.8517 1.9340 1.9340 5.4892 5.4892 6.6850 6.6850 7.2595 7.2595 7.4336 7.4336 k = 0.2730 0.7438 0.5760 ( 5375 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6410 -23.6410 -17.7449 -17.7449 -17.3819 -17.3819 -17.3540 -17.3540 -8.3808 -8.3808 -8.3729 -8.3729 -7.5731 -7.5731 -7.5548 -7.5548 -7.4281 -7.4281 -7.4050 -7.4050 0.5726 0.5726 1.4280 1.4280 1.8579 1.8579 1.9619 1.9619 5.4576 5.4576 6.6563 6.6563 7.2541 7.2541 7.4299 7.4299 k = 0.2730 0.7438 0.5760 ( 5375 PWs) bands (ev): -36.4539 -36.4539 -23.6420 -23.6420 -23.6410 -23.6410 -17.7449 -17.7449 -17.3819 -17.3819 -17.3540 -17.3540 -8.3808 -8.3808 -8.3729 -8.3729 -7.5731 -7.5731 -7.5548 -7.5548 -7.4281 -7.4281 -7.4050 -7.4050 0.5726 0.5726 1.4280 1.4280 1.8579 1.8579 1.9619 1.9619 5.4576 5.4576 6.6563 6.6563 7.2541 7.2541 7.4299 7.4299 k = 0.2502 0.7393 0.5808 ( 5377 PWs) bands (ev): -36.4539 -36.4539 -23.6422 -23.6422 -23.6408 -23.6408 -17.7450 -17.7450 -17.3819 -17.3819 -17.3540 -17.3540 -8.3811 -8.3811 -8.3730 -8.3730 -7.5734 -7.5734 -7.5551 -7.5551 -7.4283 -7.4283 -7.4047 -7.4047 0.5756 0.5756 1.4250 1.4250 1.8583 1.8583 1.9707 1.9707 5.4496 5.4496 6.6493 6.6493 7.2525 7.2525 7.4302 7.4302 k = 0.2275 0.7348 0.5857 ( 5380 PWs) bands (ev): -36.4539 -36.4539 -23.6423 -23.6423 -23.6406 -23.6406 -17.7450 -17.7450 -17.3820 -17.3820 -17.3540 -17.3540 -8.3815 -8.3815 -8.3730 -8.3730 -7.5736 -7.5736 -7.5554 -7.5554 -7.4285 -7.4285 -7.4044 -7.4044 0.5778 0.5778 1.4220 1.4220 1.8567 1.8567 1.9820 1.9820 5.4412 5.4412 6.6433 6.6433 7.2500 7.2500 7.4325 7.4325 k = 0.2047 0.7304 0.5906 ( 5379 PWs) bands (ev): -36.4539 -36.4539 -23.6425 -23.6425 -23.6404 -23.6404 -17.7451 -17.7451 -17.3821 -17.3821 -17.3540 -17.3540 -8.3819 -8.3819 -8.3728 -8.3728 -7.5738 -7.5738 -7.5558 -7.5558 -7.4285 -7.4285 -7.4041 -7.4041 0.5796 0.5796 1.4193 1.4193 1.8536 1.8536 1.9948 1.9948 5.4326 5.4326 6.6384 6.6384 7.2467 7.2467 7.4366 7.4366 k = 0.1820 0.7259 0.5954 ( 5379 PWs) bands (ev): -36.4539 -36.4539 -23.6426 -23.6426 -23.6402 -23.6402 -17.7451 -17.7451 -17.3821 -17.3821 -17.3540 -17.3540 -8.3824 -8.3824 -8.3726 -8.3726 -7.5740 -7.5740 -7.5562 -7.5562 -7.4285 -7.4285 -7.4039 -7.4039 0.5809 0.5809 1.4168 1.4168 1.8498 1.8498 2.0083 2.0083 5.4240 5.4240 6.6346 6.6346 7.2430 7.2430 7.4420 7.4420 k = 0.1592 0.7214 0.6003 ( 5384 PWs) bands (ev): -36.4539 -36.4539 -23.6428 -23.6428 -23.6401 -23.6401 -17.7451 -17.7451 -17.3822 -17.3822 -17.3540 -17.3540 -8.3828 -8.3828 -8.3724 -8.3724 -7.5741 -7.5741 -7.5567 -7.5567 -7.4285 -7.4285 -7.4037 -7.4037 0.5817 0.5817 1.4145 1.4145 1.8457 1.8457 2.0217 2.0217 5.4156 5.4156 6.6318 6.6318 7.2390 7.2390 7.4483 7.4483 k = 0.1365 0.7170 0.6051 ( 5382 PWs) bands (ev): -36.4539 -36.4539 -23.6429 -23.6429 -23.6399 -23.6399 -17.7451 -17.7451 -17.3822 -17.3822 -17.3540 -17.3540 -8.3832 -8.3832 -8.3722 -8.3722 -7.5741 -7.5741 -7.5571 -7.5571 -7.4283 -7.4283 -7.4036 -7.4036 0.5823 0.5823 1.4125 1.4125 1.8417 1.8417 2.0343 2.0343 5.4076 5.4076 6.6300 6.6300 7.2351 7.2351 7.4550 7.4550 k = 0.1137 0.7125 0.6100 ( 5379 PWs) bands (ev): -36.4539 -36.4539 -23.6430 -23.6430 -23.6398 -23.6398 -17.7452 -17.7452 -17.3822 -17.3822 -17.3540 -17.3540 -8.3836 -8.3836 -8.3720 -8.3720 -7.5741 -7.5741 -7.5576 -7.5576 -7.4282 -7.4282 -7.4035 -7.4035 0.5827 0.5827 1.4108 1.4108 1.8379 1.8379 2.0457 2.0457 5.4004 5.4004 6.6288 6.6288 7.2313 7.2313 7.4616 7.4616 k = 0.0910 0.7080 0.6149 ( 5378 PWs) bands (ev): -36.4539 -36.4539 -23.6431 -23.6431 -23.6397 -23.6397 -17.7452 -17.7452 -17.3822 -17.3822 -17.3540 -17.3540 -8.3839 -8.3839 -8.3718 -8.3718 -7.5741 -7.5741 -7.5580 -7.5580 -7.4280 -7.4280 -7.4034 -7.4034 0.5830 0.5830 1.4094 1.4094 1.8347 1.8347 2.0555 2.0555 5.3940 5.3940 6.6283 6.6283 7.2280 7.2280 7.4677 7.4677 k = 0.0682 0.7036 0.6197 ( 5380 PWs) bands (ev): -36.4539 -36.4539 -23.6432 -23.6432 -23.6396 -23.6396 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3842 -8.3842 -8.3717 -8.3717 -7.5741 -7.5741 -7.5583 -7.5583 -7.4279 -7.4279 -7.4034 -7.4034 0.5831 0.5831 1.4083 1.4083 1.8320 1.8320 2.0635 2.0635 5.3889 5.3889 6.6281 6.6281 7.2253 7.2253 7.4729 7.4729 k = 0.0455 0.6991 0.6246 ( 5382 PWs) bands (ev): -36.4539 -36.4539 -23.6432 -23.6432 -23.6395 -23.6395 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3843 -8.3843 -8.3716 -8.3716 -7.5740 -7.5740 -7.5586 -7.5586 -7.4277 -7.4277 -7.4034 -7.4034 0.5831 0.5831 1.4076 1.4076 1.8301 1.8301 2.0693 2.0693 5.3851 5.3851 6.6280 6.6280 7.2233 7.2233 7.4769 7.4769 k = 0.0227 0.6946 0.6295 ( 5375 PWs) bands (ev): -36.4539 -36.4539 -23.6433 -23.6433 -23.6395 -23.6395 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3844 -8.3844 -8.3715 -8.3715 -7.5740 -7.5740 -7.5588 -7.5588 -7.4276 -7.4276 -7.4034 -7.4034 0.5832 0.5832 1.4071 1.4071 1.8289 1.8289 2.0729 2.0729 5.3827 5.3827 6.6281 6.6281 7.2221 7.2221 7.4794 7.4794 k = 0.0000 0.6902 0.6343 ( 5376 PWs) bands (ev): -36.4539 -36.4539 -23.6433 -23.6433 -23.6395 -23.6395 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3845 -8.3845 -8.3715 -8.3715 -7.5740 -7.5740 -7.5588 -7.5588 -7.4276 -7.4276 -7.4034 -7.4034 0.5832 0.5832 1.4070 1.4070 1.8285 1.8285 2.0741 2.0741 5.3820 5.3820 6.6281 6.6281 7.2217 7.2217 7.4802 7.4802 k = 0.0000 0.6902 0.6343 ( 5376 PWs) bands (ev): -36.4539 -36.4539 -23.6433 -23.6433 -23.6395 -23.6395 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3845 -8.3845 -8.3715 -8.3715 -7.5740 -7.5740 -7.5588 -7.5588 -7.4276 -7.4276 -7.4034 -7.4034 0.5832 0.5832 1.4070 1.4070 1.8285 1.8285 2.0741 2.0741 5.3820 5.3820 6.6281 6.6281 7.2217 7.2217 7.4802 7.4802 k = 0.0071 0.6735 0.6524 ( 5372 PWs) bands (ev): -36.4539 -36.4539 -23.6433 -23.6433 -23.6394 -23.6394 -17.7452 -17.7452 -17.3823 -17.3823 -17.3540 -17.3540 -8.3845 -8.3845 -8.3716 -8.3716 -7.5741 -7.5741 -7.5587 -7.5587 -7.4279 -7.4279 -7.4035 -7.4035 0.5845 0.5845 1.4076 1.4076 1.8281 1.8281 2.0737 2.0737 5.3841 5.3841 6.6277 6.6277 7.2181 7.2181 7.4756 7.4756 k = 0.0143 0.6569 0.6706 ( 5372 PWs) bands (ev): -36.4539 -36.4539 -23.6432 -23.6432 -23.6394 -23.6394 -17.7453 -17.7453 -17.3824 -17.3824 -17.3541 -17.3541 -8.3846 -8.3846 -8.3716 -8.3716 -7.5744 -7.5744 -7.5584 -7.5584 -7.4287 -7.4287 -7.4038 -7.4038 0.5885 0.5885 1.4093 1.4093 1.8269 1.8269 2.0723 2.0723 5.3907 5.3907 6.6263 6.6263 7.2074 7.2074 7.4625 7.4625 k = 0.0214 0.6402 0.6887 ( 5376 PWs) bands (ev): -36.4539 -36.4539 -23.6432 -23.6432 -23.6394 -23.6394 -17.7454 -17.7454 -17.3825 -17.3825 -17.3542 -17.3542 -8.3848 -8.3848 -8.3718 -8.3718 -7.5748 -7.5748 -7.5578 -7.5578 -7.4301 -7.4301 -7.4043 -7.4043 0.5952 0.5952 1.4121 1.4121 1.8249 1.8249 2.0701 2.0701 5.4016 5.4016 6.6236 6.6236 7.1907 7.1907 7.4424 7.4424 k = 0.0286 0.6236 0.7068 ( 5380 PWs) bands (ev): -36.4538 -36.4538 -23.6431 -23.6431 -23.6393 -23.6393 -17.7455 -17.7455 -17.3826 -17.3826 -17.3544 -17.3544 -8.3850 -8.3850 -8.3720 -8.3720 -7.5754 -7.5754 -7.5571 -7.5571 -7.4319 -7.4319 -7.4051 -7.4051 0.6044 0.6044 1.4160 1.4160 1.8221 1.8221 2.0670 2.0670 5.4168 5.4168 6.6190 6.6190 7.1693 7.1693 7.4170 7.4170 k = 0.0357 0.6069 0.7249 ( 5372 PWs) bands (ev): -36.4538 -36.4538 -23.6430 -23.6430 -23.6392 -23.6392 -17.7457 -17.7457 -17.3827 -17.3827 -17.3546 -17.3546 -8.3853 -8.3853 -8.3722 -8.3722 -7.5762 -7.5762 -7.5563 -7.5563 -7.4342 -7.4342 -7.4060 -7.4060 0.6162 0.6162 1.4211 1.4211 1.8186 1.8186 2.0631 2.0631 5.4362 5.4362 6.6115 6.6115 7.1452 7.1452 7.3881 7.3881 k = 0.0429 0.5902 0.7431 ( 5364 PWs) bands (ev): -36.4538 -36.4538 -23.6428 -23.6428 -23.6390 -23.6390 -17.7458 -17.7458 -17.3829 -17.3829 -17.3549 -17.3549 -8.3856 -8.3856 -8.3726 -8.3726 -7.5770 -7.5770 -7.5554 -7.5554 -7.4370 -7.4370 -7.4071 -7.4071 0.6305 0.6305 1.4271 1.4271 1.8144 1.8144 2.0583 2.0583 5.4598 5.4598 6.6001 6.6001 7.1207 7.1207 7.3566 7.3566 k = 0.0500 0.5736 0.7612 ( 5364 PWs) bands (ev): -36.4538 -36.4538 -23.6427 -23.6427 -23.6389 -23.6389 -17.7461 -17.7461 -17.3832 -17.3832 -17.3552 -17.3552 -8.3861 -8.3861 -8.3729 -8.3729 -7.5778 -7.5778 -7.5544 -7.5544 -7.4402 -7.4402 -7.4085 -7.4085 0.6472 0.6472 1.4342 1.4342 1.8096 1.8096 2.0528 2.0528 5.4874 5.4874 6.5837 6.5837 7.0982 7.0982 7.3234 7.3234 k = 0.0571 0.5569 0.7793 ( 5366 PWs) bands (ev): -36.4537 -36.4537 -23.6425 -23.6425 -23.6387 -23.6387 -17.7464 -17.7464 -17.3834 -17.3834 -17.3555 -17.3555 -8.3865 -8.3865 -8.3734 -8.3734 -7.5787 -7.5787 -7.5533 -7.5533 -7.4437 -7.4437 -7.4100 -7.4100 0.6661 0.6661 1.4421 1.4421 1.8041 1.8041 2.0465 2.0465 5.5188 5.5188 6.5614 6.5614 7.0795 7.0795 7.2892 7.2892 k = 0.0643 0.5403 0.7974 ( 5366 PWs) bands (ev): -36.4537 -36.4537 -23.6423 -23.6423 -23.6385 -23.6385 -17.7467 -17.7467 -17.3838 -17.3838 -17.3559 -17.3559 -8.3871 -8.3871 -8.3739 -8.3739 -7.5797 -7.5797 -7.5522 -7.5522 -7.4475 -7.4475 -7.4118 -7.4118 0.6873 0.6873 1.4509 1.4509 1.7981 1.7981 2.0395 2.0395 5.5540 5.5540 6.5328 6.5328 7.0661 7.0661 7.2541 7.2541 k = 0.0714 0.5236 0.8155 ( 5360 PWs) bands (ev): -36.4537 -36.4537 -23.6421 -23.6421 -23.6383 -23.6383 -17.7470 -17.7470 -17.3841 -17.3841 -17.3563 -17.3563 -8.3877 -8.3877 -8.3745 -8.3745 -7.5806 -7.5806 -7.5511 -7.5511 -7.4515 -7.4515 -7.4137 -7.4137 0.7105 0.7105 1.4605 1.4605 1.7916 1.7916 2.0319 2.0319 5.5928 5.5928 6.4981 6.4981 7.0584 7.0584 7.2188 7.2188 k = 0.0786 0.5070 0.8337 ( 5362 PWs) bands (ev): -36.4536 -36.4536 -23.6418 -23.6418 -23.6381 -23.6381 -17.7473 -17.7473 -17.3845 -17.3845 -17.3567 -17.3567 -8.3884 -8.3884 -8.3751 -8.3751 -7.5816 -7.5816 -7.5500 -7.5500 -7.4558 -7.4558 -7.4158 -7.4158 0.7357 0.7357 1.4709 1.4709 1.7848 1.7848 2.0237 2.0237 5.6350 5.6350 6.4582 6.4582 7.0560 7.0560 7.1834 7.1834 k = 0.0857 0.4903 0.8518 ( 5370 PWs) bands (ev): -36.4536 -36.4536 -23.6416 -23.6416 -23.6378 -23.6378 -17.7477 -17.7477 -17.3850 -17.3850 -17.3571 -17.3571 -8.3891 -8.3891 -8.3758 -8.3758 -7.5825 -7.5825 -7.5489 -7.5489 -7.4603 -7.4603 -7.4179 -7.4179 0.7625 0.7625 1.4818 1.4818 1.7776 1.7776 2.0150 2.0150 5.6803 5.6803 6.4141 6.4141 7.0579 7.0579 7.1489 7.1489 k = 0.0929 0.4736 0.8699 ( 5368 PWs) bands (ev): -36.4536 -36.4536 -23.6413 -23.6413 -23.6376 -23.6376 -17.7481 -17.7481 -17.3854 -17.3854 -17.3575 -17.3575 -8.3899 -8.3899 -8.3765 -8.3765 -7.5835 -7.5835 -7.5479 -7.5479 -7.4648 -7.4648 -7.4202 -7.4202 0.7909 0.7909 1.4933 1.4933 1.7702 1.7702 2.0058 2.0058 5.7285 5.7285 6.3669 6.3669 7.0613 7.0614 7.1170 7.1170 k = 0.1000 0.4570 0.8880 ( 5370 PWs) bands (ev): -36.4535 -36.4535 -23.6410 -23.6410 -23.6373 -23.6373 -17.7485 -17.7485 -17.3859 -17.3859 -17.3579 -17.3579 -8.3908 -8.3908 -8.3773 -8.3773 -7.5844 -7.5844 -7.5469 -7.5469 -7.4694 -7.4694 -7.4226 -7.4226 0.8207 0.8207 1.5053 1.5053 1.7626 1.7626 1.9962 1.9962 5.7793 5.7793 6.3178 6.3178 7.0565 7.0565 7.0970 7.0970 k = 0.1071 0.4403 0.9062 ( 5370 PWs) bands (ev): -36.4535 -36.4535 -23.6408 -23.6408 -23.6371 -23.6371 -17.7490 -17.7490 -17.3865 -17.3865 -17.3583 -17.3583 -8.3916 -8.3916 -8.3782 -8.3782 -7.5854 -7.5854 -7.5460 -7.5460 -7.4741 -7.4741 -7.4250 -7.4250 0.8516 0.8516 1.5177 1.5177 1.7551 1.7551 1.9863 1.9863 5.8323 5.8323 6.2678 6.2678 7.0322 7.0322 7.0993 7.0993 k = 0.1143 0.4237 0.9243 ( 5376 PWs) bands (ev): -36.4534 -36.4534 -23.6405 -23.6405 -23.6368 -23.6368 -17.7494 -17.7494 -17.3871 -17.3871 -17.3586 -17.3586 -8.3926 -8.3926 -8.3791 -8.3791 -7.5862 -7.5862 -7.5452 -7.5452 -7.4786 -7.4786 -7.4274 -7.4274 0.8833 0.8833 1.5303 1.5303 1.7476 1.7476 1.9761 1.9761 5.8874 5.8874 6.2177 6.2177 7.0013 7.0013 7.1106 7.1106 k = 0.1214 0.4070 0.9424 ( 5376 PWs) bands (ev): -36.4534 -36.4534 -23.6402 -23.6402 -23.6365 -23.6365 -17.7499 -17.7499 -17.3877 -17.3877 -17.3590 -17.3590 -8.3936 -8.3936 -8.3801 -8.3801 -7.5871 -7.5871 -7.5446 -7.5446 -7.4831 -7.4831 -7.4299 -7.4299 0.9157 0.9157 1.5431 1.5431 1.7403 1.7403 1.9657 1.9657 5.9440 5.9440 6.1680 6.1680 6.9699 6.9699 7.1243 7.1243 k = 0.1286 0.3904 0.9605 ( 5380 PWs) bands (ev): -36.4533 -36.4533 -23.6399 -23.6399 -23.6362 -23.6362 -17.7503 -17.7503 -17.3883 -17.3883 -17.3593 -17.3593 -8.3946 -8.3946 -8.3811 -8.3811 -7.5879 -7.5879 -7.5441 -7.5441 -7.4873 -7.4873 -7.4323 -7.4323 0.9483 0.9483 1.5561 1.5561 1.7334 1.7334 1.9551 1.9551 6.0015 6.0015 6.1196 6.1196 6.9390 6.9390 7.1389 7.1389 k = 0.1357 0.3737 0.9787 ( 5376 PWs) bands (ev): -36.4533 -36.4533 -23.6396 -23.6396 -23.6359 -23.6359 -17.7508 -17.7508 -17.3889 -17.3889 -17.3596 -17.3596 -8.3956 -8.3956 -8.3821 -8.3821 -7.5886 -7.5886 -7.5439 -7.5439 -7.4913 -7.4913 -7.4347 -7.4347 0.9810 0.9810 1.5691 1.5691 1.7269 1.7269 1.9445 1.9445 6.0551 6.0551 6.0773 6.0773 6.9093 6.9093 7.1537 7.1537 k = 0.1429 0.3571 0.9968 ( 5374 PWs) bands (ev): -36.4532 -36.4532 -23.6393 -23.6393 -23.6357 -23.6357 -17.7512 -17.7512 -17.3896 -17.3896 -17.3599 -17.3599 -8.3966 -8.3966 -8.3831 -8.3831 -7.5893 -7.5893 -7.5440 -7.5440 -7.4949 -7.4949 -7.4371 -7.4371 1.0134 1.0134 1.5821 1.5821 1.7209 1.7209 1.9339 1.9339 6.0248 6.0248 6.1209 6.1209 6.8808 6.8808 7.1680 7.1680 k = 0.1500 0.3404 1.0149 ( 5368 PWs) bands (ev): -36.4532 -36.4532 -23.6390 -23.6390 -23.6354 -23.6354 -17.7517 -17.7517 -17.3902 -17.3902 -17.3602 -17.3602 -8.3977 -8.3977 -8.3842 -8.3842 -7.5899 -7.5899 -7.5444 -7.5444 -7.4981 -7.4981 -7.4393 -7.4393 1.0451 1.0451 1.5949 1.5949 1.7157 1.7157 1.9234 1.9234 5.9817 5.9817 6.1791 6.1791 6.8539 6.8539 7.1816 7.1816 k = 0.1571 0.3237 1.0330 ( 5374 PWs) bands (ev): -36.4531 -36.4531 -23.6388 -23.6388 -23.6351 -23.6351 -17.7521 -17.7521 -17.3908 -17.3908 -17.3604 -17.3604 -8.3987 -8.3987 -8.3852 -8.3852 -7.5904 -7.5904 -7.5452 -7.5452 -7.5008 -7.5008 -7.4415 -7.4415 1.0758 1.0758 1.6075 1.6075 1.7112 1.7112 1.9130 1.9130 5.9405 5.9405 6.2368 6.2368 6.8285 6.8285 7.1943 7.1943 k = 0.1643 0.3071 1.0511 ( 5374 PWs) bands (ev): -36.4531 -36.4531 -23.6385 -23.6385 -23.6349 -23.6349 -17.7525 -17.7525 -17.3915 -17.3915 -17.3606 -17.3606 -8.3997 -8.3997 -8.3863 -8.3863 -7.5908 -7.5908 -7.5464 -7.5464 -7.5030 -7.5030 -7.4436 -7.4436 1.1052 1.1052 1.6198 1.6198 1.7075 1.7075 1.9027 1.9027 5.9016 5.9016 6.2932 6.2932 6.8047 6.8047 7.2057 7.2057 k = 0.1714 0.2904 1.0693 ( 5372 PWs) bands (ev): -36.4531 -36.4531 -23.6383 -23.6383 -23.6347 -23.6347 -17.7529 -17.7529 -17.3921 -17.3921 -17.3608 -17.3608 -8.4007 -8.4007 -8.3873 -8.3873 -7.5911 -7.5911 -7.5479 -7.5479 -7.5047 -7.5047 -7.4456 -7.4456 1.1330 1.1330 1.6318 1.6318 1.7049 1.7049 1.8927 1.8927 5.8654 5.8654 6.3474 6.3474 6.7827 6.7827 7.2156 7.2156 k = 0.1786 0.2738 1.0874 ( 5372 PWs) bands (ev): -36.4530 -36.4530 -23.6380 -23.6380 -23.6344 -23.6344 -17.7533 -17.7533 -17.3926 -17.3926 -17.3610 -17.3610 -8.4017 -8.4017 -8.3883 -8.3883 -7.5913 -7.5913 -7.5498 -7.5498 -7.5060 -7.5060 -7.4474 -7.4474 1.1588 1.1588 1.6433 1.6433 1.7032 1.7032 1.8830 1.8830 5.8319 5.8319 6.3990 6.3990 6.7626 6.7626 7.2238 7.2238 k = 0.1857 0.2571 1.1055 ( 5370 PWs) bands (ev): -36.4530 -36.4530 -23.6378 -23.6378 -23.6342 -23.6342 -17.7537 -17.7537 -17.3932 -17.3932 -17.3612 -17.3612 -8.4026 -8.4026 -8.3892 -8.3892 -7.5915 -7.5915 -7.5518 -7.5518 -7.5069 -7.5069 -7.4491 -7.4491 1.1824 1.1824 1.6543 1.6543 1.7025 1.7025 1.8737 1.8737 5.8013 5.8013 6.4470 6.4470 6.7444 6.7444 7.2299 7.2299 k = 0.1929 0.2405 1.1236 ( 5368 PWs) bands (ev): -36.4530 -36.4530 -23.6376 -23.6376 -23.6340 -23.6340 -17.7540 -17.7540 -17.3937 -17.3937 -17.3613 -17.3613 -8.4035 -8.4035 -8.3901 -8.3901 -7.5915 -7.5915 -7.5540 -7.5540 -7.5074 -7.5074 -7.4507 -7.4507 1.2036 1.2036 1.6647 1.6647 1.7026 1.7026 1.8648 1.8648 5.7736 5.7736 6.4909 6.4909 6.7282 6.7282 7.2341 7.2341 k = 0.2000 0.2238 1.1418 ( 5368 PWs) bands (ev): -36.4529 -36.4529 -23.6374 -23.6374 -23.6338 -23.6338 -17.7543 -17.7543 -17.3941 -17.3941 -17.3614 -17.3614 -8.4042 -8.4042 -8.3909 -8.3909 -7.5914 -7.5914 -7.5562 -7.5562 -7.5077 -7.5077 -7.4521 -7.4521 1.2223 1.2223 1.6745 1.6745 1.7036 1.7036 1.8564 1.8564 5.7490 5.7490 6.5300 6.5300 6.7140 6.7140 7.2374 7.2374 k = 0.2071 0.2071 1.1599 ( 5366 PWs) bands (ev): -36.4529 -36.4529 -23.6373 -23.6373 -23.6337 -23.6337 -17.7546 -17.7546 -17.3946 -17.3946 -17.3615 -17.3615 -8.4049 -8.4049 -8.3916 -8.3916 -7.5912 -7.5912 -7.5584 -7.5584 -7.5078 -7.5078 -7.4534 -7.4534 1.2383 1.2383 1.6835 1.6835 1.7052 1.7052 1.8486 1.8486 5.7276 5.7276 6.5636 6.5636 6.7022 6.7022 7.2410 7.2410 k = 0.2143 0.1905 1.1780 ( 5364 PWs) bands (ev): -36.4529 -36.4529 -23.6371 -23.6371 -23.6336 -23.6336 -17.7548 -17.7548 -17.3949 -17.3949 -17.3616 -17.3616 -8.4055 -8.4055 -8.3922 -8.3922 -7.5910 -7.5910 -7.5604 -7.5604 -7.5078 -7.5078 -7.4544 -7.4544 1.2517 1.2517 1.6916 1.6916 1.7071 1.7071 1.8415 1.8415 5.7093 5.7093 6.5913 6.5913 6.6929 6.6929 7.2455 7.2455 k = 0.2214 0.1738 1.1961 ( 5362 PWs) bands (ev): -36.4529 -36.4529 -23.6370 -23.6370 -23.6335 -23.6335 -17.7550 -17.7550 -17.3952 -17.3952 -17.3616 -17.3616 -8.4060 -8.4060 -8.3928 -8.3928 -7.5907 -7.5907 -7.5622 -7.5622 -7.5078 -7.5078 -7.4553 -7.4553 1.2625 1.2625 1.6988 1.6988 1.7092 1.7092 1.8352 1.8352 5.6943 5.6943 6.6125 6.6125 6.6866 6.6866 7.2505 7.2505 k = 0.2286 0.1572 1.2143 ( 5360 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6334 -23.6334 -17.7551 -17.7551 -17.3954 -17.3954 -17.3617 -17.3617 -8.4064 -8.4064 -8.3932 -8.3932 -7.5904 -7.5904 -7.5637 -7.5637 -7.5077 -7.5077 -7.4560 -7.4560 1.2708 1.2708 1.7047 1.7047 1.7111 1.7111 1.8300 1.8300 5.6826 5.6826 6.6268 6.6268 6.6836 6.6836 7.2554 7.2554 k = 0.2357 0.1405 1.2324 ( 5350 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6333 -23.6333 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4067 -8.4067 -8.3935 -8.3935 -7.5902 -7.5902 -7.5649 -7.5649 -7.5076 -7.5076 -7.4565 -7.4565 1.2766 1.2766 1.7092 1.7092 1.7127 1.7127 1.8260 1.8260 5.6743 5.6743 6.6347 6.6347 6.6837 6.6837 7.2594 7.2594 k = 0.2429 0.1239 1.2505 ( 5346 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4069 -8.4069 -8.3937 -8.3937 -7.5900 -7.5900 -7.5656 -7.5656 -7.5076 -7.5076 -7.4569 -7.4569 1.2801 1.2801 1.7121 1.7121 1.7136 1.7136 1.8235 1.8235 5.6692 5.6692 6.6380 6.6380 6.6851 6.6851 7.2620 7.2621 k = 0.2500 0.1072 1.2686 ( 5320 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6332 -23.6332 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5899 -7.5899 -7.5658 -7.5658 -7.5076 -7.5076 -7.4570 -7.4570 1.2813 1.2813 1.7132 1.7132 1.7138 1.7138 1.8227 1.8227 5.6676 5.6676 6.6388 6.6388 6.6858 6.6858 7.2630 7.2630 k = 0.2500 0.1072 1.2686 ( 5320 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6332 -23.6332 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5899 -7.5899 -7.5658 -7.5658 -7.5076 -7.5076 -7.4570 -7.4570 1.2813 1.2813 1.7132 1.7132 1.7138 1.7138 1.8227 1.8227 5.6676 5.6676 6.6388 6.6388 6.6858 6.6858 7.2630 7.2630 k = 0.2708 0.1161 1.2589 ( 5337 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5899 -7.5899 -7.5659 -7.5659 -7.5075 -7.5075 -7.4570 -7.4570 1.2810 1.2810 1.7130 1.7130 1.7138 1.7138 1.8230 1.8230 5.6674 5.6674 6.6386 6.6386 6.6857 6.6857 7.2612 7.2612 k = 0.2917 0.1251 1.2492 ( 5342 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4069 -8.4069 -8.3937 -8.3937 -7.5896 -7.5896 -7.5662 -7.5662 -7.5073 -7.5073 -7.4570 -7.4570 1.2803 1.2803 1.7126 1.7126 1.7136 1.7136 1.8239 1.8239 5.6669 5.6669 6.6382 6.6382 6.6855 6.6855 7.2574 7.2574 k = 0.3125 0.1340 1.2395 ( 5350 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4069 -8.4069 -8.3937 -8.3937 -7.5893 -7.5893 -7.5667 -7.5667 -7.5069 -7.5069 -7.4571 -7.4571 1.2792 1.2792 1.7117 1.7117 1.7132 1.7132 1.8252 1.8252 5.6664 5.6664 6.6374 6.6374 6.6851 6.6851 7.2529 7.2529 k = 0.3333 0.1429 1.2297 ( 5356 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3956 -17.3956 -17.3617 -17.3617 -8.4068 -8.4068 -8.3937 -8.3937 -7.5889 -7.5889 -7.5673 -7.5673 -7.5064 -7.5064 -7.4571 -7.4571 1.2779 1.2779 1.7103 1.7103 1.7127 1.7127 1.8269 1.8269 5.6660 5.6660 6.6365 6.6365 6.6844 6.6844 7.2485 7.2485 k = 0.3542 0.1519 1.2200 ( 5358 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4067 -8.4067 -8.3936 -8.3936 -7.5883 -7.5883 -7.5679 -7.5679 -7.5058 -7.5058 -7.4572 -7.4572 1.2764 1.2764 1.7085 1.7085 1.7123 1.7123 1.8287 1.8287 5.6659 5.6659 6.6355 6.6355 6.6835 6.6835 7.2443 7.2443 k = 0.3750 0.1608 1.2103 ( 5358 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6334 -23.6334 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4065 -8.4065 -8.3936 -8.3936 -7.5878 -7.5878 -7.5685 -7.5685 -7.5052 -7.5052 -7.4574 -7.4574 1.2749 1.2749 1.7063 1.7063 1.7118 1.7118 1.8304 1.8304 5.6664 5.6664 6.6344 6.6344 6.6823 6.6823 7.2406 7.2406 k = 0.3958 0.1697 1.2006 ( 5363 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6334 -23.6334 -17.7552 -17.7552 -17.3955 -17.3955 -17.3617 -17.3617 -8.4063 -8.4063 -8.3935 -8.3935 -7.5873 -7.5873 -7.5690 -7.5690 -7.5046 -7.5046 -7.4575 -7.4575 1.2734 1.2734 1.7037 1.7037 1.7113 1.7113 1.8320 1.8320 5.6678 5.6678 6.6332 6.6332 6.6810 6.6810 7.2373 7.2373 k = 0.4167 0.1787 1.1909 ( 5361 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6334 -23.6334 -17.7551 -17.7551 -17.3954 -17.3954 -17.3617 -17.3617 -8.4061 -8.4061 -8.3935 -8.3935 -7.5869 -7.5869 -7.5694 -7.5694 -7.5040 -7.5040 -7.4576 -7.4576 1.2720 1.2720 1.7007 1.7007 1.7108 1.7108 1.8333 1.8333 5.6703 5.6703 6.6318 6.6318 6.6794 6.6794 7.2347 7.2347 k = 0.4375 0.1876 1.1811 ( 5358 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6335 -23.6335 -17.7551 -17.7551 -17.3953 -17.3953 -17.3616 -17.3616 -8.4058 -8.4058 -8.3935 -8.3935 -7.5867 -7.5867 -7.5694 -7.5694 -7.5034 -7.5034 -7.4577 -7.4577 1.2706 1.2706 1.6974 1.6974 1.7103 1.7103 1.8344 1.8344 5.6739 5.6739 6.6302 6.6302 6.6778 6.6778 7.2327 7.2327 k = 0.4583 0.1966 1.1714 ( 5350 PWs) bands (ev): -36.4528 -36.4528 -23.6369 -23.6369 -23.6336 -23.6336 -17.7550 -17.7550 -17.3952 -17.3952 -17.3616 -17.3616 -8.4055 -8.4055 -8.3934 -8.3934 -7.5867 -7.5867 -7.5691 -7.5691 -7.5029 -7.5029 -7.4578 -7.4578 1.2691 1.2691 1.6937 1.6937 1.7097 1.7097 1.8351 1.8351 5.6789 5.6789 6.6282 6.6282 6.6762 6.6762 7.2313 7.2313 k = 0.4792 0.2055 1.1617 ( 5352 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6336 -23.6336 -17.7549 -17.7549 -17.3951 -17.3951 -17.3616 -17.3616 -8.4052 -8.4052 -8.3934 -8.3934 -7.5869 -7.5869 -7.5685 -7.5685 -7.5025 -7.5025 -7.4578 -7.4578 1.2676 1.2676 1.6899 1.6899 1.7091 1.7091 1.8356 1.8356 5.6852 5.6852 6.6256 6.6256 6.6748 6.6748 7.2307 7.2307 k = 0.5000 0.2144 1.1520 ( 5344 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6337 -23.6337 -17.7548 -17.7548 -17.3950 -17.3950 -17.3615 -17.3615 -8.4049 -8.4049 -8.3933 -8.3933 -7.5873 -7.5873 -7.5675 -7.5675 -7.5023 -7.5023 -7.4578 -7.4578 1.2659 1.2659 1.6858 1.6858 1.7084 1.7084 1.8359 1.8359 5.6928 5.6928 6.6223 6.6223 6.6737 6.6737 7.2309 7.2309 k = 0.5000 0.2144 1.1520 ( 5344 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6337 -23.6337 -17.7548 -17.7548 -17.3950 -17.3950 -17.3615 -17.3615 -8.4049 -8.4049 -8.3933 -8.3933 -7.5873 -7.5873 -7.5675 -7.5675 -7.5023 -7.5023 -7.4578 -7.4578 1.2659 1.2659 1.6858 1.6858 1.7084 1.7084 1.8359 1.8359 5.6928 5.6928 6.6223 6.6223 6.6737 6.6737 7.2309 7.2309 k = 0.5000 0.2144 1.1264 ( 5352 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6339 -23.6339 -17.7546 -17.7546 -17.3947 -17.3947 -17.3615 -17.3615 -8.4039 -8.4039 -8.3931 -8.3931 -7.5884 -7.5884 -7.5645 -7.5645 -7.5019 -7.5019 -7.4575 -7.4575 1.2598 1.2598 1.6745 1.6745 1.7065 1.7065 1.8366 1.8366 5.7168 5.7168 6.6094 6.6094 6.6728 6.6728 7.2325 7.2325 k = 0.5000 0.2144 1.1008 ( 5360 PWs) bands (ev): -36.4529 -36.4529 -23.6369 -23.6369 -23.6342 -23.6342 -17.7544 -17.7544 -17.3943 -17.3943 -17.3614 -17.3614 -8.4027 -8.4027 -8.3929 -8.3929 -7.5893 -7.5893 -7.5613 -7.5613 -7.5014 -7.5014 -7.4571 -7.4571 1.2508 1.2508 1.6630 1.6630 1.7043 1.7043 1.8373 1.8373 5.7449 5.7449 6.5909 6.5909 6.6747 6.6747 7.2345 7.2345 k = 0.5000 0.2144 1.0752 ( 5356 PWs) bands (ev): -36.4529 -36.4529 -23.6370 -23.6370 -23.6345 -23.6345 -17.7541 -17.7541 -17.3938 -17.3938 -17.3613 -17.3613 -8.4013 -8.4013 -8.3925 -8.3925 -7.5899 -7.5899 -7.5581 -7.5581 -7.5008 -7.5008 -7.4566 -7.4566 1.2381 1.2381 1.6525 1.6525 1.7017 1.7017 1.8377 1.8377 5.7771 5.7771 6.5678 6.5678 6.6789 6.6789 7.2369 7.2369 k = 0.5000 0.2144 1.0496 ( 5372 PWs) bands (ev): -36.4530 -36.4530 -23.6370 -23.6370 -23.6348 -23.6348 -17.7538 -17.7538 -17.3933 -17.3933 -17.3612 -17.3612 -8.3997 -8.3997 -8.3922 -8.3922 -7.5903 -7.5903 -7.5547 -7.5547 -7.5002 -7.5002 -7.4561 -7.4561 1.2211 1.2211 1.6437 1.6437 1.6988 1.6988 1.8376 1.8376 5.8129 5.8129 6.5411 6.5411 6.6848 6.6848 7.2398 7.2398 k = 0.5000 0.2144 1.0240 ( 5362 PWs) bands (ev): -36.4530 -36.4530 -23.6371 -23.6371 -23.6352 -23.6352 -17.7534 -17.7534 -17.3927 -17.3927 -17.3611 -17.3611 -8.3980 -8.3980 -8.3918 -8.3918 -7.5905 -7.5905 -7.5513 -7.5513 -7.4995 -7.4995 -7.4554 -7.4554 1.1991 1.1991 1.6374 1.6374 1.6956 1.6956 1.8371 1.8371 5.8522 5.8522 6.5118 6.5118 6.6921 6.6921 7.2432 7.2432 k = 0.5000 0.2144 0.9984 ( 5356 PWs) bands (ev): -36.4530 -36.4530 -23.6372 -23.6372 -23.6356 -23.6356 -17.7530 -17.7530 -17.3921 -17.3921 -17.3610 -17.3610 -8.3961 -8.3961 -8.3913 -8.3913 -7.5904 -7.5904 -7.5478 -7.5478 -7.4989 -7.4989 -7.4545 -7.4545 1.1721 1.1721 1.6342 1.6342 1.6920 1.6920 1.8357 1.8357 5.8947 5.8947 6.4810 6.4810 6.7007 6.7007 7.2472 7.2472 k = 0.5000 0.2144 0.9728 ( 5364 PWs) bands (ev): -36.4531 -36.4531 -23.6372 -23.6372 -23.6361 -23.6361 -17.7525 -17.7525 -17.3914 -17.3914 -17.3608 -17.3608 -8.3941 -8.3941 -8.3907 -8.3907 -7.5900 -7.5900 -7.5442 -7.5442 -7.4981 -7.4981 -7.4535 -7.4535 1.1399 1.1399 1.6339 1.6339 1.6883 1.6883 1.8334 1.8334 5.9401 5.9401 6.4495 6.4495 6.7103 6.7103 7.2518 7.2518 k = 0.5000 0.2144 0.9472 ( 5366 PWs) bands (ev): -36.4531 -36.4531 -23.6373 -23.6373 -23.6366 -23.6366 -17.7521 -17.7521 -17.3907 -17.3907 -17.3607 -17.3607 -8.3922 -8.3922 -8.3899 -8.3899 -7.5894 -7.5894 -7.5407 -7.5407 -7.4974 -7.4974 -7.4524 -7.4524 1.1032 1.1032 1.6365 1.6365 1.6843 1.6843 1.8299 1.8299 5.9883 5.9883 6.4186 6.4186 6.7211 6.7211 7.2570 7.2570 k = 0.5000 0.2144 0.9216 ( 5362 PWs) bands (ev): -36.4532 -36.4532 -23.6374 -23.6374 -23.6371 -23.6371 -17.7516 -17.7516 -17.3899 -17.3899 -17.3605 -17.3605 -8.3907 -8.3907 -8.3884 -8.3884 -7.5884 -7.5884 -7.5371 -7.5371 -7.4965 -7.4965 -7.4512 -7.4512 1.0623 1.0623 1.6416 1.6416 1.6801 1.6801 1.8250 1.8250 6.0390 6.0390 6.3890 6.3890 6.7330 6.7330 7.2629 7.2629 k = 0.5000 0.2144 0.8960 ( 5370 PWs) bands (ev): -36.4532 -36.4532 -23.6377 -23.6377 -23.6375 -23.6375 -17.7511 -17.7511 -17.3890 -17.3890 -17.3603 -17.3603 -8.3898 -8.3898 -8.3861 -8.3861 -7.5873 -7.5873 -7.5337 -7.5337 -7.4955 -7.4955 -7.4498 -7.4498 1.0180 1.0180 1.6484 1.6484 1.6758 1.6758 1.8186 1.8186 6.0920 6.0920 6.3618 6.3618 6.7461 6.7461 7.2695 7.2695 k = 0.5000 0.2144 0.8704 ( 5364 PWs) bands (ev): -36.4533 -36.4533 -23.6382 -23.6382 -23.6375 -23.6375 -17.7505 -17.7505 -17.3882 -17.3882 -17.3602 -17.3602 -8.3890 -8.3890 -8.3835 -8.3835 -7.5858 -7.5858 -7.5304 -7.5304 -7.4944 -7.4944 -7.4482 -7.4482 0.9707 0.9707 1.6563 1.6563 1.6717 1.6717 1.8105 1.8105 6.1471 6.1471 6.3378 6.3378 6.7602 6.7602 7.2769 7.2769 k = 0.5000 0.2144 0.8448 ( 5368 PWs) bands (ev): -36.4534 -36.4534 -23.6388 -23.6388 -23.6376 -23.6376 -17.7499 -17.7499 -17.3872 -17.3872 -17.3600 -17.3600 -8.3883 -8.3883 -8.3808 -8.3808 -7.5841 -7.5841 -7.5274 -7.5274 -7.4931 -7.4931 -7.4466 -7.4466 0.9212 0.9212 1.6617 1.6617 1.6710 1.6710 1.8004 1.8004 6.2040 6.2040 6.3178 6.3178 6.7755 6.7755 7.2849 7.2849 k = 0.5000 0.2144 0.8192 ( 5366 PWs) bands (ev): -36.4534 -36.4534 -23.6395 -23.6395 -23.6377 -23.6377 -17.7493 -17.7493 -17.3863 -17.3863 -17.3598 -17.3598 -8.3875 -8.3875 -8.3778 -8.3778 -7.5822 -7.5822 -7.5246 -7.5246 -7.4914 -7.4914 -7.4448 -7.4448 0.8699 0.8699 1.6592 1.6592 1.6787 1.6787 1.7884 1.7884 6.2613 6.2613 6.3038 6.3038 6.7919 6.7919 7.2938 7.2938 k = 0.5000 0.2144 0.7936 ( 5360 PWs) bands (ev): -36.4535 -36.4535 -23.6401 -23.6401 -23.6378 -23.6378 -17.7487 -17.7487 -17.3853 -17.3853 -17.3595 -17.3595 -8.3867 -8.3867 -8.3748 -8.3748 -7.5799 -7.5799 -7.5221 -7.5221 -7.4894 -7.4894 -7.4429 -7.4429 0.8173 0.8173 1.6545 1.6545 1.6885 1.6885 1.7742 1.7742 6.2864 6.2864 6.3287 6.3287 6.8095 6.8095 7.3034 7.3034 k = 0.5000 0.2144 0.7680 ( 5350 PWs) bands (ev): -36.4535 -36.4535 -23.6408 -23.6408 -23.6379 -23.6379 -17.7480 -17.7480 -17.3843 -17.3843 -17.3593 -17.3593 -8.3859 -8.3859 -8.3717 -8.3717 -7.5775 -7.5775 -7.5200 -7.5200 -7.4870 -7.4870 -7.4410 -7.4410 0.7638 0.7638 1.6494 1.6494 1.6985 1.6985 1.7579 1.7579 6.2826 6.2826 6.3896 6.3896 6.8283 6.8283 7.3139 7.3139 k = 0.5000 0.2144 0.7424 ( 5342 PWs) bands (ev): -36.4536 -36.4536 -23.6414 -23.6414 -23.6380 -23.6380 -17.7474 -17.7474 -17.3832 -17.3832 -17.3591 -17.3591 -8.3850 -8.3850 -8.3684 -8.3684 -7.5748 -7.5748 -7.5184 -7.5184 -7.4843 -7.4843 -7.4389 -7.4389 0.7098 0.7098 1.6442 1.6442 1.7081 1.7081 1.7395 1.7395 6.2828 6.2828 6.4537 6.4537 6.8483 6.8483 7.3253 7.3253 k = 0.5000 0.2144 0.7168 ( 5350 PWs) bands (ev): -36.4537 -36.4537 -23.6421 -23.6421 -23.6381 -23.6381 -17.7467 -17.7467 -17.3822 -17.3822 -17.3588 -17.3588 -8.3841 -8.3841 -8.3651 -8.3651 -7.5718 -7.5718 -7.5171 -7.5171 -7.4812 -7.4812 -7.4368 -7.4368 0.6556 0.6556 1.6388 1.6388 1.7170 1.7170 1.7188 1.7188 6.2887 6.2887 6.5196 6.5196 6.8696 6.8696 7.3376 7.3376 k = 0.5000 0.2144 0.6912 ( 5342 PWs) bands (ev): -36.4537 -36.4537 -23.6428 -23.6428 -23.6382 -23.6382 -17.7460 -17.7460 -17.3811 -17.3811 -17.3586 -17.3586 -8.3831 -8.3831 -8.3618 -8.3618 -7.5687 -7.5687 -7.5161 -7.5161 -7.4778 -7.4778 -7.4347 -7.4347 0.6014 0.6014 1.6333 1.6333 1.6961 1.6961 1.7250 1.7250 6.3004 6.3004 6.5870 6.5870 6.8922 6.8922 7.3508 7.3508 k = 0.5000 0.2144 0.6656 ( 5338 PWs) bands (ev): -36.4538 -36.4538 -23.6435 -23.6435 -23.6383 -23.6383 -17.7454 -17.7454 -17.3801 -17.3801 -17.3583 -17.3583 -8.3821 -8.3821 -8.3583 -8.3583 -7.5653 -7.5653 -7.5153 -7.5153 -7.4742 -7.4742 -7.4325 -7.4325 0.5476 0.5476 1.6279 1.6279 1.6713 1.6713 1.7319 1.7319 6.3181 6.3181 6.6558 6.6558 6.9160 6.9161 7.3651 7.3651 k = 0.5000 0.2144 0.6400 ( 5338 PWs) bands (ev): -36.4538 -36.4538 -23.6442 -23.6442 -23.6384 -23.6384 -17.7447 -17.7447 -17.3790 -17.3790 -17.3581 -17.3581 -8.3811 -8.3811 -8.3549 -8.3549 -7.5618 -7.5618 -7.5148 -7.5148 -7.4705 -7.4705 -7.4303 -7.4303 0.4944 0.4944 1.6224 1.6224 1.6447 1.6447 1.7375 1.7375 6.3418 6.3418 6.7257 6.7257 6.9413 6.9413 7.3803 7.3803 k = 0.5000 0.2144 0.6144 ( 5346 PWs) bands (ev): -36.4539 -36.4539 -23.6449 -23.6449 -23.6385 -23.6385 -17.7440 -17.7440 -17.3779 -17.3779 -17.3578 -17.3578 -8.3800 -8.3800 -8.3514 -8.3514 -7.5580 -7.5580 -7.5144 -7.5144 -7.4667 -7.4667 -7.4280 -7.4280 0.4419 0.4419 1.6164 1.6164 1.6169 1.6169 1.7418 1.7418 6.3714 6.3714 6.7968 6.7968 6.9679 6.9679 7.3966 7.3966 k = 0.5000 0.2144 0.5888 ( 5344 PWs) bands (ev): -36.4540 -36.4540 -23.6456 -23.6456 -23.6386 -23.6386 -17.7434 -17.7434 -17.3769 -17.3769 -17.3576 -17.3576 -8.3789 -8.3789 -8.3479 -8.3479 -7.5542 -7.5542 -7.5142 -7.5142 -7.4629 -7.4629 -7.4256 -7.4256 0.3904 0.3904 1.5867 1.5867 1.6115 1.6115 1.7447 1.7447 6.4066 6.4066 6.8687 6.8687 6.9959 6.9959 7.4139 7.4139 k = 0.5000 0.2144 0.5632 ( 5348 PWs) bands (ev): -36.4541 -36.4541 -23.6464 -23.6464 -23.6387 -23.6387 -17.7427 -17.7427 -17.3758 -17.3758 -17.3573 -17.3573 -8.3778 -8.3778 -8.3445 -8.3445 -7.5501 -7.5501 -7.5140 -7.5140 -7.4592 -7.4592 -7.4233 -7.4233 0.3400 0.3400 1.5557 1.5557 1.6062 1.6062 1.7461 1.7461 6.4473 6.4473 6.9412 6.9412 7.0254 7.0254 7.4322 7.4322 k = 0.5000 0.2144 0.5376 ( 5336 PWs) bands (ev): -36.4541 -36.4541 -23.6470 -23.6470 -23.6388 -23.6388 -17.7421 -17.7421 -17.3747 -17.3747 -17.3570 -17.3570 -8.3767 -8.3767 -8.3410 -8.3410 -7.5460 -7.5460 -7.5138 -7.5138 -7.4557 -7.4557 -7.4208 -7.4208 0.2910 0.2910 1.5237 1.5237 1.6009 1.6009 1.7462 1.7462 6.4933 6.4933 7.0136 7.0136 7.0569 7.0569 7.4517 7.4517 k = 0.5000 0.2144 0.5120 ( 5342 PWs) bands (ev): -36.4542 -36.4542 -23.6477 -23.6477 -23.6389 -23.6389 -17.7414 -17.7414 -17.3737 -17.3737 -17.3568 -17.3568 -8.3755 -8.3755 -8.3376 -8.3376 -7.5418 -7.5418 -7.5136 -7.5136 -7.4523 -7.4523 -7.4183 -7.4183 0.2434 0.2434 1.4910 1.4910 1.5957 1.5957 1.7449 1.7449 6.5441 6.5441 7.0799 7.0799 7.0962 7.0962 7.4721 7.4721 k = 0.5000 0.2144 0.4864 ( 5338 PWs) bands (ev): -36.4542 -36.4542 -23.6484 -23.6484 -23.6390 -23.6390 -17.7408 -17.7408 -17.3727 -17.3727 -17.3565 -17.3565 -8.3744 -8.3744 -8.3342 -8.3342 -7.5375 -7.5375 -7.5135 -7.5135 -7.4493 -7.4493 -7.4156 -7.4156 0.1973 0.1973 1.4578 1.4578 1.5907 1.5907 1.7423 1.7423 6.5995 6.5995 7.1195 7.1195 7.1636 7.1636 7.4937 7.4937 k = 0.5000 0.2144 0.4608 ( 5332 PWs) bands (ev): -36.4543 -36.4543 -23.6491 -23.6491 -23.6391 -23.6391 -17.7402 -17.7402 -17.3717 -17.3717 -17.3563 -17.3563 -8.3732 -8.3732 -8.3309 -8.3309 -7.5332 -7.5332 -7.5132 -7.5132 -7.4466 -7.4466 -7.4129 -7.4129 0.1529 0.1529 1.4244 1.4244 1.5858 1.5858 1.7386 1.7386 6.6590 6.6590 7.1553 7.1553 7.2361 7.2361 7.5162 7.5162 k = 0.5000 0.2144 0.4352 ( 5334 PWs) bands (ev): -36.4544 -36.4544 -23.6497 -23.6497 -23.6391 -23.6391 -17.7396 -17.7396 -17.3708 -17.3708 -17.3560 -17.3560 -8.3721 -8.3721 -8.3277 -8.3277 -7.5289 -7.5289 -7.5129 -7.5129 -7.4442 -7.4442 -7.4100 -7.4100 0.1104 0.1104 1.3912 1.3912 1.5811 1.5811 1.7338 1.7338 6.7223 6.7223 7.1920 7.1920 7.3084 7.3084 7.5397 7.5397 k = 0.5000 0.2144 0.4096 ( 5334 PWs) bands (ev): -36.4544 -36.4544 -23.6503 -23.6503 -23.6392 -23.6392 -17.7390 -17.7390 -17.3698 -17.3698 -17.3558 -17.3558 -8.3710 -8.3710 -8.3246 -8.3246 -7.5249 -7.5249 -7.5123 -7.5123 -7.4422 -7.4422 -7.4071 -7.4071 0.0697 0.0697 1.3582 1.3582 1.5766 1.5766 1.7281 1.7281 6.7888 6.7888 7.2301 7.2301 7.3801 7.3801 7.5641 7.5641 k = 0.5000 0.2144 0.3840 ( 5338 PWs) bands (ev): -36.4545 -36.4545 -23.6509 -23.6509 -23.6393 -23.6393 -17.7385 -17.7385 -17.3690 -17.3690 -17.3556 -17.3556 -8.3698 -8.3698 -8.3216 -8.3216 -7.5213 -7.5213 -7.5112 -7.5112 -7.4406 -7.4406 -7.4041 -7.4041 0.0311 0.0311 1.3259 1.3259 1.5722 1.5722 1.7216 1.7216 6.8581 6.8581 7.2695 7.2695 7.4510 7.4510 7.5894 7.5894 k = 0.5000 0.2144 0.3584 ( 5338 PWs) bands (ev): -36.4545 -36.4545 -23.6515 -23.6515 -23.6394 -23.6394 -17.7379 -17.7379 -17.3681 -17.3681 -17.3553 -17.3553 -8.3687 -8.3687 -8.3187 -8.3187 -7.5186 -7.5186 -7.5092 -7.5092 -7.4394 -7.4394 -7.4010 -7.4010 -0.0055 -0.0055 1.2945 1.2945 1.5681 1.5681 1.7146 1.7146 6.9298 6.9298 7.3103 7.3103 7.5208 7.5208 7.6154 7.6154 k = 0.5000 0.2144 0.3328 ( 5334 PWs) bands (ev): -36.4546 -36.4546 -23.6520 -23.6520 -23.6395 -23.6395 -17.7374 -17.7374 -17.3673 -17.3673 -17.3551 -17.3551 -8.3677 -8.3677 -8.3159 -8.3159 -7.5170 -7.5170 -7.5061 -7.5061 -7.4385 -7.4385 -7.3980 -7.3980 -0.0398 -0.0398 1.2641 1.2641 1.5642 1.5642 1.7071 1.7071 7.0033 7.0033 7.3524 7.3524 7.5894 7.5894 7.6421 7.6421 k = 0.5000 0.2144 0.3072 ( 5332 PWs) bands (ev): -36.4546 -36.4546 -23.6525 -23.6525 -23.6395 -23.6395 -17.7370 -17.7370 -17.3665 -17.3665 -17.3549 -17.3549 -8.3667 -8.3667 -8.3133 -8.3133 -7.5160 -7.5160 -7.5024 -7.5024 -7.4381 -7.4381 -7.3950 -7.3950 -0.0720 -0.0720 1.2351 1.2351 1.5605 1.5605 1.6994 1.6994 7.0782 7.0782 7.3959 7.3959 7.6560 7.6560 7.6702 7.6702 k = 0.5000 0.2144 0.2816 ( 5344 PWs) bands (ev): -36.4547 -36.4547 -23.6530 -23.6530 -23.6396 -23.6396 -17.7365 -17.7365 -17.3659 -17.3659 -17.3548 -17.3548 -8.3657 -8.3657 -8.3108 -8.3108 -7.5155 -7.5155 -7.4983 -7.4983 -7.4379 -7.4379 -7.3921 -7.3921 -0.1018 -0.1018 1.2076 1.2076 1.5570 1.5570 1.6916 1.6916 7.1540 7.1540 7.4405 7.4405 7.6956 7.6956 7.7244 7.7244 k = 0.5000 0.2144 0.2560 ( 5358 PWs) bands (ev): -36.4547 -36.4547 -23.6535 -23.6535 -23.6396 -23.6396 -17.7362 -17.7362 -17.3652 -17.3652 -17.3546 -17.3546 -8.3648 -8.3648 -8.3085 -8.3085 -7.5151 -7.5151 -7.4941 -7.4941 -7.4381 -7.4381 -7.3893 -7.3893 -0.1292 -0.1292 1.1819 1.1819 1.5538 1.5538 1.6838 1.6838 7.2301 7.2301 7.4861 7.4861 7.7233 7.7233 7.7893 7.7893 k = 0.5000 0.2144 0.2304 ( 5358 PWs) bands (ev): -36.4548 -36.4548 -23.6539 -23.6539 -23.6397 -23.6397 -17.7358 -17.7358 -17.3646 -17.3646 -17.3544 -17.3544 -8.3640 -8.3640 -8.3064 -8.3064 -7.5148 -7.5148 -7.4899 -7.4899 -7.4386 -7.4386 -7.3867 -7.3867 -0.1542 -0.1542 1.1581 1.1581 1.5509 1.5509 1.6764 1.6764 7.3060 7.3060 7.5327 7.5327 7.7505 7.7505 7.8534 7.8534 k = 0.5000 0.2144 0.2048 ( 5374 PWs) bands (ev): -36.4548 -36.4548 -23.6542 -23.6542 -23.6397 -23.6397 -17.7355 -17.7355 -17.3641 -17.3641 -17.3543 -17.3543 -8.3632 -8.3632 -8.3045 -8.3045 -7.5146 -7.5146 -7.4857 -7.4857 -7.4393 -7.4393 -7.3843 -7.3843 -0.1767 -0.1767 1.1363 1.1363 1.5482 1.5482 1.6692 1.6692 7.3813 7.3813 7.5799 7.5799 7.7770 7.7770 7.9164 7.9164 k = 0.5000 0.2144 0.1792 ( 5366 PWs) bands (ev): -36.4548 -36.4548 -23.6546 -23.6546 -23.6398 -23.6398 -17.7352 -17.7352 -17.3636 -17.3636 -17.3542 -17.3542 -8.3625 -8.3625 -8.3028 -8.3028 -7.5144 -7.5144 -7.4817 -7.4817 -7.4404 -7.4404 -7.3821 -7.3821 -0.1967 -0.1967 1.1168 1.1168 1.5459 1.5459 1.6626 1.6626 7.4554 7.4554 7.6273 7.6273 7.8025 7.8025 7.9781 7.9781 k = 0.5000 0.2144 0.1536 ( 5368 PWs) bands (ev): -36.4549 -36.4549 -23.6549 -23.6549 -23.6398 -23.6398 -17.7349 -17.7349 -17.3632 -17.3632 -17.3540 -17.3540 -8.3619 -8.3619 -8.3013 -8.3013 -7.5143 -7.5143 -7.4777 -7.4777 -7.4417 -7.4417 -7.3802 -7.3802 -0.2141 -0.2141 1.0996 1.0996 1.5439 1.5439 1.6567 1.6567 7.5277 7.5277 7.6745 7.6745 7.8265 7.8265 8.0381 8.0381 k = 0.5000 0.2144 0.1280 ( 5362 PWs) bands (ev): -36.4549 -36.4549 -23.6551 -23.6551 -23.6399 -23.6399 -17.7347 -17.7347 -17.3628 -17.3628 -17.3539 -17.3539 -8.3613 -8.3613 -8.3000 -8.3000 -7.5142 -7.5142 -7.4740 -7.4740 -7.4432 -7.4432 -7.3785 -7.3785 -0.2288 -0.2288 1.0849 1.0849 1.5421 1.5421 1.6514 1.6514 7.5978 7.5978 7.7206 7.7206 7.8484 7.8484 8.0875 8.0877 k = 0.5000 0.2144 0.1024 ( 5364 PWs) bands (ev): -36.4549 -36.4549 -23.6553 -23.6553 -23.6399 -23.6399 -17.7345 -17.7345 -17.3625 -17.3625 -17.3538 -17.3538 -8.3609 -8.3609 -8.2989 -8.2989 -7.5140 -7.5140 -7.4704 -7.4704 -7.4449 -7.4449 -7.3771 -7.3771 -0.2410 -0.2410 1.0727 1.0727 1.5407 1.5407 1.6470 1.6470 7.6650 7.6650 7.7643 7.7643 7.8676 7.8676 8.0680 8.0680 k = 0.5000 0.2144 0.0768 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6555 -23.6555 -23.6399 -23.6399 -17.7343 -17.7343 -17.3623 -17.3623 -17.3538 -17.3538 -8.3606 -8.3606 -8.2981 -8.2981 -7.5140 -7.5140 -7.4671 -7.4671 -7.4467 -7.4467 -7.3760 -7.3760 -0.2504 -0.2504 1.0632 1.0632 1.5396 1.5396 1.6435 1.6435 7.7285 7.7285 7.8039 7.8039 7.8836 7.8836 8.0389 8.0389 k = 0.5000 0.2144 0.0512 ( 5344 PWs) bands (ev): -36.4549 -36.4549 -23.6556 -23.6556 -23.6399 -23.6399 -17.7342 -17.7342 -17.3621 -17.3621 -17.3537 -17.3537 -8.3603 -8.3603 -8.2975 -8.2975 -7.5139 -7.5139 -7.4642 -7.4642 -7.4486 -7.4486 -7.3752 -7.3752 -0.2572 -0.2572 1.0563 1.0563 1.5388 1.5388 1.6410 1.6410 7.7870 7.7870 7.8367 7.8367 7.8955 7.8955 8.0048 8.0048 k = 0.5000 0.2144 0.0256 ( 5350 PWs) bands (ev): -36.4549 -36.4549 -23.6556 -23.6556 -23.6399 -23.6399 -17.7342 -17.7342 -17.3620 -17.3620 -17.3537 -17.3537 -8.3602 -8.3602 -8.2972 -8.2972 -7.5139 -7.5139 -7.4620 -7.4620 -7.4502 -7.4502 -7.3747 -7.3747 -0.2612 -0.2612 1.0522 1.0522 1.5383 1.5383 1.6394 1.6394 7.8362 7.8362 7.8603 7.8603 7.9030 7.9030 7.9687 7.9687 k = 0.5000 0.2144 0.0000 ( 5338 PWs) bands (ev): -36.4549 -36.4549 -23.6557 -23.6557 -23.6399 -23.6399 -17.7341 -17.7341 -17.3620 -17.3620 -17.3536 -17.3536 -8.3601 -8.3601 -8.2970 -8.2970 -7.5139 -7.5139 -7.4611 -7.4611 -7.4509 -7.4509 -7.3746 -7.3746 -0.2626 -0.2626 1.0508 1.0508 1.5382 1.5382 1.6389 1.6389 7.8570 7.8570 7.8739 7.8739 7.9057 7.9057 7.9470 7.9470 k = 0.0000 0.0000 1.2686 ( 5342 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5798 -7.5798 -7.5789 -7.5789 -7.5033 -7.5033 -7.4583 -7.4583 1.2744 1.2744 1.7124 1.7124 1.7142 1.7142 1.8338 1.8338 5.6422 5.6422 6.6343 6.6343 6.6889 6.6889 7.2275 7.2275 k = 0.0227 0.0097 1.2686 ( 5352 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5810 -7.5810 -7.5776 -7.5776 -7.5034 -7.5034 -7.4583 -7.4583 1.2745 1.2745 1.7124 1.7124 1.7142 1.7142 1.8336 1.8336 5.6427 5.6427 6.6344 6.6344 6.6888 6.6888 7.2279 7.2279 k = 0.0455 0.0195 1.2686 ( 5348 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5825 -7.5825 -7.5759 -7.5759 -7.5036 -7.5036 -7.4582 -7.4582 1.2749 1.2749 1.7124 1.7124 1.7142 1.7142 1.8329 1.8329 5.6442 5.6442 6.6347 6.6347 6.6887 6.6887 7.2291 7.2291 k = 0.0682 0.0292 1.2686 ( 5342 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5840 -7.5840 -7.5742 -7.5742 -7.5040 -7.5040 -7.4581 -7.4581 1.2755 1.2755 1.7125 1.7125 1.7142 1.7142 1.8319 1.8319 5.6465 5.6465 6.6351 6.6351 6.6884 6.6884 7.2312 7.2312 k = 0.0909 0.0390 1.2686 ( 5352 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5853 -7.5853 -7.5725 -7.5725 -7.5045 -7.5045 -7.4579 -7.4579 1.2763 1.2763 1.7126 1.7126 1.7141 1.7141 1.8306 1.8306 5.6495 5.6495 6.6356 6.6356 6.6880 6.6880 7.2340 7.2340 k = 0.1136 0.0487 1.2686 ( 5364 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5865 -7.5865 -7.5710 -7.5710 -7.5051 -7.5051 -7.4577 -7.4577 1.2773 1.2773 1.7127 1.7127 1.7141 1.7141 1.8291 1.8291 5.6530 5.6530 6.6361 6.6361 6.6876 6.6876 7.2375 7.2375 k = 0.1364 0.0585 1.2686 ( 5358 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3938 -8.3938 -7.5875 -7.5875 -7.5695 -7.5695 -7.5057 -7.5057 -7.4575 -7.4575 1.2782 1.2782 1.7128 1.7128 1.7140 1.7140 1.8275 1.8275 5.6566 5.6566 6.6368 6.6368 6.6872 6.6872 7.2417 7.2417 k = 0.1591 0.0682 1.2686 ( 5358 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5884 -7.5884 -7.5683 -7.5683 -7.5063 -7.5063 -7.4573 -7.4573 1.2792 1.2792 1.7129 1.7129 1.7139 1.7139 1.8259 1.8259 5.6601 5.6601 6.6374 6.6374 6.6867 6.6867 7.2463 7.2463 k = 0.1818 0.0780 1.2686 ( 5354 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5890 -7.5890 -7.5672 -7.5672 -7.5068 -7.5068 -7.4572 -7.4572 1.2800 1.2800 1.7130 1.7130 1.7139 1.7139 1.8246 1.8246 5.6631 5.6631 6.6380 6.6380 6.6863 6.6863 7.2514 7.2514 k = 0.2045 0.0877 1.2686 ( 5346 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5895 -7.5895 -7.5665 -7.5665 -7.5072 -7.5072 -7.4571 -7.4571 1.2807 1.2807 1.7131 1.7131 1.7138 1.7138 1.8236 1.8236 5.6655 5.6655 6.6384 6.6384 6.6860 6.6860 7.2565 7.2565 k = 0.2273 0.0975 1.2686 ( 5336 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6333 -23.6333 -17.7553 -17.7553 -17.3957 -17.3957 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5898 -7.5898 -7.5660 -7.5660 -7.5075 -7.5075 -7.4570 -7.4570 1.2811 1.2811 1.7132 1.7132 1.7138 1.7138 1.8229 1.8229 5.6670 5.6670 6.6387 6.6387 6.6858 6.6858 7.2609 7.2609 k = 0.2500 0.1072 1.2686 ( 5320 PWs) bands (ev): -36.4528 -36.4528 -23.6368 -23.6368 -23.6332 -23.6332 -17.7552 -17.7552 -17.3956 -17.3956 -17.3617 -17.3617 -8.4070 -8.4070 -8.3937 -8.3937 -7.5899 -7.5899 -7.5658 -7.5658 -7.5076 -7.5076 -7.4570 -7.4570 1.2813 1.2813 1.7132 1.7132 1.7138 1.7138 1.8227 1.8227 5.6676 5.6676 6.6388 6.6388 6.6858 6.6858 7.2630 7.2630 Writing output data file Rb2CaH4.save init_run : 0.72s CPU 0.88s WALL ( 1 calls) electrons : 263.26s CPU 266.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 263.25s CPU 266.54s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 306 calls) cegterg : 242.89s CPU 244.93s WALL ( 663 calls) Called by sum_band: Called by *egterg: h_psi : 187.06s CPU 188.73s WALL ( 11178 calls) s_psi : 4.28s CPU 4.25s WALL ( 11178 calls) g_psi : 0.30s CPU 0.29s WALL ( 10209 calls) cdiaghg : 51.62s CPU 52.32s WALL ( 10515 calls) cegterg:over : 5.90s CPU 5.77s WALL ( 10209 calls) cegterg:upda : 6.57s CPU 6.52s WALL ( 10209 calls) cegterg:last : 2.62s CPU 2.74s WALL ( 1606 calls) cdiaghg:chol : 2.93s CPU 3.03s WALL ( 10515 calls) cdiaghg:inve : 1.70s CPU 1.61s WALL ( 10515 calls) cdiaghg:para : 2.94s CPU 3.04s WALL ( 21030 calls) Called by h_psi: h_psi:vloc : 177.54s CPU 178.94s WALL ( 11178 calls) h_psi:vnl : 9.34s CPU 9.55s WALL ( 11178 calls) add_vuspsi : 4.86s CPU 4.96s WALL ( 11178 calls) General routines calbec : 4.44s CPU 4.56s WALL ( 11178 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 164.10s CPU 165.28s WALL ( 740300 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.18s CPU 0.20s WALL ( 612 calls) Parallel routines fft_scatter : 46.18s CPU 46.28s WALL ( 740323 calls) PWSCF : 4m38.36s CPU 5m 7.40s WALL This run was terminated on: 16:48:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=