Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:29:15 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./Rb3Bi.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 43 12 2696 1064 162 Max 81 44 13 2700 1081 164 Sum 2575 1393 397 86307 34327 5209 bravais-lattice index = 14 lattice parameter (alat) = 12.0114 a.u. unit-cell volume = 1225.3796 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.011444 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Rb read from file: /home/autes/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 Bi 5.00 208.98040 Bi( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 240 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0142857 -0.0082479 0.0116642), wk = 0.0041667 k( 3) = ( 0.0285714 -0.0164957 0.0233285), wk = 0.0041667 k( 4) = ( 0.0428571 -0.0247436 0.0349927), wk = 0.0041667 k( 5) = ( 0.0571429 -0.0329914 0.0466569), wk = 0.0041667 k( 6) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0041667 k( 7) = ( 0.0857143 -0.0494872 0.0699854), wk = 0.0041667 k( 8) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0041667 k( 9) = ( 0.1142857 -0.0659829 0.0933139), wk = 0.0041667 k( 10) = ( 0.1285714 -0.0742307 0.1049781), wk = 0.0041667 k( 11) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0041667 k( 12) = ( 0.1571429 -0.0907265 0.1283066), wk = 0.0041667 k( 13) = ( 0.1714286 -0.0989743 0.1399708), wk = 0.0041667 k( 14) = ( 0.1857143 -0.1072222 0.1516351), wk = 0.0041667 k( 15) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0041667 k( 16) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0041667 k( 17) = ( 0.2285714 -0.1319658 0.1866278), wk = 0.0041667 k( 18) = ( 0.2428571 -0.1402136 0.1982920), wk = 0.0041667 k( 19) = ( 0.2571429 -0.1484615 0.2099563), wk = 0.0041667 k( 20) = ( 0.2714286 -0.1567094 0.2216205), wk = 0.0041667 k( 21) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0041667 k( 22) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0041667 k( 23) = ( 0.3142857 -0.1814529 0.2566132), wk = 0.0041667 k( 24) = ( 0.3285714 -0.1897008 0.2682774), wk = 0.0041667 k( 25) = ( 0.3428571 -0.1979487 0.2799417), wk = 0.0041667 k( 26) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0041667 k( 27) = ( 0.3714286 -0.2144444 0.3032702), wk = 0.0041667 k( 28) = ( 0.3857143 -0.2226922 0.3149344), wk = 0.0041667 k( 29) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0041667 k( 30) = ( 0.4142857 -0.2391880 0.3382629), wk = 0.0041667 k( 31) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0041667 k( 32) = ( 0.4428571 -0.2556837 0.3615913), wk = 0.0041667 k( 33) = ( 0.4571429 -0.2639316 0.3732556), wk = 0.0041667 k( 34) = ( 0.4714286 -0.2721794 0.3849198), wk = 0.0041667 k( 35) = ( 0.4857143 -0.2804273 0.3965841), wk = 0.0041667 k( 36) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041667 k( 37) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041667 k( 38) = ( 0.5000000 -0.2726376 0.4195885), wk = 0.0041667 k( 39) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0041667 k( 40) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0041667 k( 41) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0041667 k( 42) = ( 0.5000000 -0.2084876 0.4649494), wk = 0.0041667 k( 43) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0041667 k( 44) = ( 0.5000000 -0.1764126 0.4876299), wk = 0.0041667 k( 45) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0041667 k( 46) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0041667 k( 47) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0041667 k( 48) = ( 0.5000000 -0.1122625 0.5329908), wk = 0.0041667 k( 49) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0041667 k( 50) = ( 0.5000000 -0.0801875 0.5556713), wk = 0.0041667 k( 51) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0041667 k( 52) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0041667 k( 53) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0041667 k( 54) = ( 0.5000000 -0.0160375 0.6010322), wk = 0.0041667 k( 55) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0041667 k( 56) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0041667 k( 57) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0041667 k( 58) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0041667 k( 59) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0041667 k( 60) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0041667 k( 61) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0041667 k( 62) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0041667 k( 63) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0041667 k( 64) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0041667 k( 65) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0041667 k( 66) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0041667 k( 67) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0041667 k( 68) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0041667 k( 69) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041667 k( 70) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041667 k( 71) = ( 0.3651316 0.2108088 0.5962574), wk = 0.0041667 k( 72) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0041667 k( 73) = ( 0.3453947 0.1994137 0.5640272), wk = 0.0041667 k( 74) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0041667 k( 75) = ( 0.3256579 0.1880187 0.5317971), wk = 0.0041667 k( 76) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0041667 k( 77) = ( 0.3059211 0.1766236 0.4995670), wk = 0.0041667 k( 78) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0041667 k( 79) = ( 0.2861842 0.1652285 0.4673369), wk = 0.0041667 k( 80) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0041667 k( 81) = ( 0.2664474 0.1538335 0.4351067), wk = 0.0041667 k( 82) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0041667 k( 83) = ( 0.2467105 0.1424384 0.4028766), wk = 0.0041667 k( 84) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0041667 k( 85) = ( 0.2269737 0.1310433 0.3706465), wk = 0.0041667 k( 86) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0041667 k( 87) = ( 0.2072368 0.1196482 0.3384163), wk = 0.0041667 k( 88) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0041667 k( 89) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0041667 k( 90) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0041667 k( 91) = ( 0.1677632 0.0968581 0.2739561), wk = 0.0041667 k( 92) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0041667 k( 93) = ( 0.1480263 0.0854630 0.2417260), wk = 0.0041667 k( 94) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0041667 k( 95) = ( 0.1282895 0.0740680 0.2094958), wk = 0.0041667 k( 96) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0041667 k( 97) = ( 0.1085526 0.0626729 0.1772657), wk = 0.0041667 k( 98) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0041667 k( 99) = ( 0.0888158 0.0512778 0.1450356), wk = 0.0041667 k( 100) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0041667 k( 101) = ( 0.0690790 0.0398828 0.1128054), wk = 0.0041667 k( 102) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0041667 k( 103) = ( 0.0493421 0.0284877 0.0805753), wk = 0.0041667 k( 104) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0041667 k( 105) = ( 0.0296053 0.0170926 0.0483452), wk = 0.0041667 k( 106) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0041667 k( 107) = ( 0.0098684 0.0056975 0.0161151), wk = 0.0041667 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 110) = ( 0.0161290 0.0093121 0.0065846), wk = 0.0041667 k( 111) = ( 0.0322581 0.0186242 0.0131693), wk = 0.0041667 k( 112) = ( 0.0483871 0.0279363 0.0197540), wk = 0.0041667 k( 113) = ( 0.0645161 0.0372484 0.0263386), wk = 0.0041667 k( 114) = ( 0.0806452 0.0465605 0.0329232), wk = 0.0041667 k( 115) = ( 0.0967742 0.0558726 0.0395079), wk = 0.0041667 k( 116) = ( 0.1129032 0.0651847 0.0460926), wk = 0.0041667 k( 117) = ( 0.1290323 0.0744968 0.0526772), wk = 0.0041667 k( 118) = ( 0.1451613 0.0838089 0.0592618), wk = 0.0041667 k( 119) = ( 0.1612903 0.0931210 0.0658465), wk = 0.0041667 k( 120) = ( 0.1774194 0.1024331 0.0724311), wk = 0.0041667 k( 121) = ( 0.1935484 0.1117452 0.0790158), wk = 0.0041667 k( 122) = ( 0.2096774 0.1210573 0.0856004), wk = 0.0041667 k( 123) = ( 0.2258064 0.1303694 0.0921851), wk = 0.0041667 k( 124) = ( 0.2419355 0.1396815 0.0987697), wk = 0.0041667 k( 125) = ( 0.2580645 0.1489936 0.1053544), wk = 0.0041667 k( 126) = ( 0.2741936 0.1583057 0.1119390), wk = 0.0041667 k( 127) = ( 0.2903226 0.1676178 0.1185237), wk = 0.0041667 k( 128) = ( 0.3064516 0.1769299 0.1251083), wk = 0.0041667 k( 129) = ( 0.3225807 0.1862420 0.1316930), wk = 0.0041667 k( 130) = ( 0.3387097 0.1955541 0.1382776), wk = 0.0041667 k( 131) = ( 0.3548387 0.2048662 0.1448623), wk = 0.0041667 k( 132) = ( 0.3709677 0.2141783 0.1514469), wk = 0.0041667 k( 133) = ( 0.3870968 0.2234904 0.1580316), wk = 0.0041667 k( 134) = ( 0.4032258 0.2328025 0.1646162), wk = 0.0041667 k( 135) = ( 0.4193548 0.2421146 0.1712009), wk = 0.0041667 k( 136) = ( 0.4354839 0.2514267 0.1777855), wk = 0.0041667 k( 137) = ( 0.4516129 0.2607388 0.1843702), wk = 0.0041667 k( 138) = ( 0.4677419 0.2700509 0.1909548), wk = 0.0041667 k( 139) = ( 0.4838710 0.2793630 0.1975395), wk = 0.0041667 k( 140) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041667 k( 141) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041667 k( 142) = ( 0.5056818 0.2722731 0.2134025), wk = 0.0041667 k( 143) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0041667 k( 144) = ( 0.5170455 0.2394691 0.2319593), wk = 0.0041667 k( 145) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0041667 k( 146) = ( 0.5284091 0.2066652 0.2505160), wk = 0.0041667 k( 147) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0041667 k( 148) = ( 0.5397727 0.1738612 0.2690727), wk = 0.0041667 k( 149) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0041667 k( 150) = ( 0.5511364 0.1410572 0.2876295), wk = 0.0041667 k( 151) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0041667 k( 152) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0041667 k( 153) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0041667 k( 154) = ( 0.5738636 0.0754492 0.3247430), wk = 0.0041667 k( 155) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0041667 k( 156) = ( 0.5852273 0.0426452 0.3432997), wk = 0.0041667 k( 157) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0041667 k( 158) = ( 0.5965909 0.0098412 0.3618564), wk = 0.0041667 k( 159) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0041667 k( 160) = ( 0.6079545 -0.0229628 0.3804132), wk = 0.0041667 k( 161) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0041667 k( 162) = ( 0.6193182 -0.0557668 0.3989699), wk = 0.0041667 k( 163) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041667 k( 164) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041667 k( 165) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0041667 k( 166) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0041667 k( 167) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0041667 k( 168) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0041667 k( 169) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0041667 k( 170) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0041667 k( 171) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0041667 k( 172) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0041667 k( 173) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0041667 k( 174) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0041667 k( 175) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0041667 k( 176) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0041667 k( 177) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0041667 k( 178) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0041667 k( 179) = ( 0.5000000 0.0115470 0.5960425), wk = 0.0041667 k( 180) = ( 0.5000000 0.0230940 0.5797126), wk = 0.0041667 k( 181) = ( 0.5000000 0.0346410 0.5633826), wk = 0.0041667 k( 182) = ( 0.5000000 0.0461880 0.5470527), wk = 0.0041667 k( 183) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0041667 k( 184) = ( 0.5000000 0.0692820 0.5143928), wk = 0.0041667 k( 185) = ( 0.5000000 0.0808290 0.4980629), wk = 0.0041667 k( 186) = ( 0.5000000 0.0923760 0.4817330), wk = 0.0041667 k( 187) = ( 0.5000000 0.1039230 0.4654031), wk = 0.0041667 k( 188) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0041667 k( 189) = ( 0.5000000 0.1270171 0.4327432), wk = 0.0041667 k( 190) = ( 0.5000000 0.1385641 0.4164133), wk = 0.0041667 k( 191) = ( 0.5000000 0.1501111 0.4000833), wk = 0.0041667 k( 192) = ( 0.5000000 0.1616581 0.3837534), wk = 0.0041667 k( 193) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0041667 k( 194) = ( 0.5000000 0.1847521 0.3510935), wk = 0.0041667 k( 195) = ( 0.5000000 0.1962991 0.3347636), wk = 0.0041667 k( 196) = ( 0.5000000 0.2078461 0.3184337), wk = 0.0041667 k( 197) = ( 0.5000000 0.2193931 0.3021037), wk = 0.0041667 k( 198) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0041667 k( 199) = ( 0.5000000 0.2424871 0.2694439), wk = 0.0041667 k( 200) = ( 0.5000000 0.2540341 0.2531139), wk = 0.0041667 k( 201) = ( 0.5000000 0.2655811 0.2367840), wk = 0.0041667 k( 202) = ( 0.5000000 0.2771281 0.2204541), wk = 0.0041667 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041667 k( 204) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041667 k( 205) = ( 0.4943182 0.2853947 0.2226809), wk = 0.0041667 k( 206) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0041667 k( 207) = ( 0.4829545 0.2788339 0.2597944), wk = 0.0041667 k( 208) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0041667 k( 209) = ( 0.4715909 0.2722731 0.2969078), wk = 0.0041667 k( 210) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0041667 k( 211) = ( 0.4602273 0.2657123 0.3340213), wk = 0.0041667 k( 212) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0041667 k( 213) = ( 0.4488636 0.2591515 0.3711348), wk = 0.0041667 k( 214) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0041667 k( 215) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0041667 k( 216) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0041667 k( 217) = ( 0.4261364 0.2460299 0.4453618), wk = 0.0041667 k( 218) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0041667 k( 219) = ( 0.4147727 0.2394691 0.4824753), wk = 0.0041667 k( 220) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0041667 k( 221) = ( 0.4034091 0.2329083 0.5195887), wk = 0.0041667 k( 222) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0041667 k( 223) = ( 0.3920455 0.2263475 0.5567022), wk = 0.0041667 k( 224) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0041667 k( 225) = ( 0.3806818 0.2197868 0.5938157), wk = 0.0041667 k( 226) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041667 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041667 k( 228) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0041667 k( 229) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0041667 k( 230) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0041667 k( 231) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0041667 k( 232) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0041667 k( 233) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0041667 k( 234) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0041667 k( 235) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0041667 k( 236) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0041667 k( 237) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0041667 k( 238) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0041667 k( 239) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0041667 k( 240) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0142857 0.0000000 0.0142857), wk = 0.0041667 k( 3) = ( 0.0285714 0.0000000 0.0285714), wk = 0.0041667 k( 4) = ( 0.0428571 0.0000000 0.0428571), wk = 0.0041667 k( 5) = ( 0.0571429 0.0000000 0.0571429), wk = 0.0041667 k( 6) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0041667 k( 7) = ( 0.0857143 0.0000000 0.0857143), wk = 0.0041667 k( 8) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0041667 k( 9) = ( 0.1142857 0.0000000 0.1142857), wk = 0.0041667 k( 10) = ( 0.1285714 0.0000000 0.1285714), wk = 0.0041667 k( 11) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0041667 k( 12) = ( 0.1571429 0.0000000 0.1571429), wk = 0.0041667 k( 13) = ( 0.1714286 0.0000000 0.1714286), wk = 0.0041667 k( 14) = ( 0.1857143 0.0000000 0.1857143), wk = 0.0041667 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0041667 k( 16) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0041667 k( 17) = ( 0.2285714 0.0000000 0.2285714), wk = 0.0041667 k( 18) = ( 0.2428571 0.0000000 0.2428571), wk = 0.0041667 k( 19) = ( 0.2571429 0.0000000 0.2571429), wk = 0.0041667 k( 20) = ( 0.2714286 0.0000000 0.2714286), wk = 0.0041667 k( 21) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0041667 k( 22) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0041667 k( 23) = ( 0.3142857 0.0000000 0.3142857), wk = 0.0041667 k( 24) = ( 0.3285714 0.0000000 0.3285714), wk = 0.0041667 k( 25) = ( 0.3428571 0.0000000 0.3428571), wk = 0.0041667 k( 26) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0041667 k( 27) = ( 0.3714286 0.0000000 0.3714286), wk = 0.0041667 k( 28) = ( 0.3857143 0.0000000 0.3857143), wk = 0.0041667 k( 29) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0041667 k( 30) = ( 0.4142857 0.0000000 0.4142857), wk = 0.0041667 k( 31) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0041667 k( 32) = ( 0.4428571 0.0000000 0.4428571), wk = 0.0041667 k( 33) = ( 0.4571429 0.0000000 0.4571429), wk = 0.0041667 k( 34) = ( 0.4714286 0.0000000 0.4714286), wk = 0.0041667 k( 35) = ( 0.4857143 0.0000000 0.4857143), wk = 0.0041667 k( 36) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041667 k( 37) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041667 k( 38) = ( 0.5000000 0.0138889 0.5138889), wk = 0.0041667 k( 39) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0041667 k( 40) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0041667 k( 41) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0041667 k( 42) = ( 0.5000000 0.0694444 0.5694444), wk = 0.0041667 k( 43) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0041667 k( 44) = ( 0.5000000 0.0972222 0.5972222), wk = 0.0041667 k( 45) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0041667 k( 46) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0041667 k( 47) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0041667 k( 48) = ( 0.5000000 0.1527778 0.6527778), wk = 0.0041667 k( 49) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0041667 k( 50) = ( 0.5000000 0.1805556 0.6805556), wk = 0.0041667 k( 51) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0041667 k( 52) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0041667 k( 53) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0041667 k( 54) = ( 0.5000000 0.2361111 0.7361111), wk = 0.0041667 k( 55) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041667 k( 56) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041667 k( 57) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0041667 k( 58) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0041667 k( 59) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0041667 k( 60) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0041667 k( 61) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0041667 k( 62) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0041667 k( 63) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0041667 k( 64) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0041667 k( 65) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0041667 k( 66) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0041667 k( 67) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0041667 k( 68) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0041667 k( 69) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041667 k( 70) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041667 k( 71) = ( 0.3651316 0.3651316 0.7302632), wk = 0.0041667 k( 72) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0041667 k( 73) = ( 0.3453947 0.3453947 0.6907895), wk = 0.0041667 k( 74) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0041667 k( 75) = ( 0.3256579 0.3256579 0.6513158), wk = 0.0041667 k( 76) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0041667 k( 77) = ( 0.3059211 0.3059211 0.6118421), wk = 0.0041667 k( 78) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0041667 k( 79) = ( 0.2861842 0.2861842 0.5723684), wk = 0.0041667 k( 80) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0041667 k( 81) = ( 0.2664474 0.2664474 0.5328947), wk = 0.0041667 k( 82) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0041667 k( 83) = ( 0.2467105 0.2467105 0.4934211), wk = 0.0041667 k( 84) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0041667 k( 85) = ( 0.2269737 0.2269737 0.4539474), wk = 0.0041667 k( 86) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0041667 k( 87) = ( 0.2072368 0.2072368 0.4144737), wk = 0.0041667 k( 88) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0041667 k( 89) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0041667 k( 90) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0041667 k( 91) = ( 0.1677632 0.1677632 0.3355263), wk = 0.0041667 k( 92) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0041667 k( 93) = ( 0.1480263 0.1480263 0.2960526), wk = 0.0041667 k( 94) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0041667 k( 95) = ( 0.1282895 0.1282895 0.2565789), wk = 0.0041667 k( 96) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0041667 k( 97) = ( 0.1085526 0.1085526 0.2171053), wk = 0.0041667 k( 98) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0041667 k( 99) = ( 0.0888158 0.0888158 0.1776316), wk = 0.0041667 k( 100) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0041667 k( 101) = ( 0.0690790 0.0690790 0.1381579), wk = 0.0041667 k( 102) = ( 0.0592105 0.0592105 0.1184211), wk = 0.0041667 k( 103) = ( 0.0493421 0.0493421 0.0986842), wk = 0.0041667 k( 104) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0041667 k( 105) = ( 0.0296053 0.0296053 0.0592105), wk = 0.0041667 k( 106) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0041667 k( 107) = ( 0.0098684 0.0098684 0.0197368), wk = 0.0041667 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 110) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0041667 k( 111) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0041667 k( 112) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0041667 k( 113) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0041667 k( 114) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0041667 k( 115) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0041667 k( 116) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0041667 k( 117) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0041667 k( 118) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0041667 k( 119) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0041667 k( 120) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0041667 k( 121) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0041667 k( 122) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0041667 k( 123) = ( 0.2258064 0.2258064 0.2258065), wk = 0.0041667 k( 124) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0041667 k( 125) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0041667 k( 126) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0041667 k( 127) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0041667 k( 128) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0041667 k( 129) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0041667 k( 130) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0041667 k( 131) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0041667 k( 132) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0041667 k( 133) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0041667 k( 134) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0041667 k( 135) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0041667 k( 136) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0041667 k( 137) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0041667 k( 138) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0041667 k( 139) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0041667 k( 140) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 141) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 142) = ( 0.5056818 0.4886364 0.5056818), wk = 0.0041667 k( 143) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0041667 k( 144) = ( 0.5170455 0.4659091 0.5170455), wk = 0.0041667 k( 145) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0041667 k( 146) = ( 0.5284091 0.4431818 0.5284091), wk = 0.0041667 k( 147) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0041667 k( 148) = ( 0.5397727 0.4204545 0.5397727), wk = 0.0041667 k( 149) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0041667 k( 150) = ( 0.5511364 0.3977273 0.5511364), wk = 0.0041667 k( 151) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0041667 k( 152) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0041667 k( 153) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0041667 k( 154) = ( 0.5738636 0.3522727 0.5738636), wk = 0.0041667 k( 155) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0041667 k( 156) = ( 0.5852273 0.3295455 0.5852273), wk = 0.0041667 k( 157) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0041667 k( 158) = ( 0.5965909 0.3068182 0.5965909), wk = 0.0041667 k( 159) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0041667 k( 160) = ( 0.6079545 0.2840909 0.6079545), wk = 0.0041667 k( 161) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0041667 k( 162) = ( 0.6193182 0.2613636 0.6193182), wk = 0.0041667 k( 163) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041667 k( 164) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041667 k( 165) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0041667 k( 166) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0041667 k( 167) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0041667 k( 168) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0041667 k( 169) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0041667 k( 170) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0041667 k( 171) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0041667 k( 172) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0041667 k( 173) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0041667 k( 174) = ( 0.5288462 0.2500000 0.7211539), wk = 0.0041667 k( 175) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0041667 k( 176) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0041667 k( 177) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041667 k( 178) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041667 k( 179) = ( 0.5000000 0.2600000 0.7400000), wk = 0.0041667 k( 180) = ( 0.5000000 0.2700000 0.7300000), wk = 0.0041667 k( 181) = ( 0.5000000 0.2800000 0.7200000), wk = 0.0041667 k( 182) = ( 0.5000000 0.2900000 0.7100000), wk = 0.0041667 k( 183) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0041667 k( 184) = ( 0.5000000 0.3100000 0.6900000), wk = 0.0041667 k( 185) = ( 0.5000000 0.3200000 0.6800000), wk = 0.0041667 k( 186) = ( 0.5000000 0.3300000 0.6700000), wk = 0.0041667 k( 187) = ( 0.5000000 0.3400000 0.6600000), wk = 0.0041667 k( 188) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0041667 k( 189) = ( 0.5000000 0.3600000 0.6400000), wk = 0.0041667 k( 190) = ( 0.5000000 0.3700000 0.6300000), wk = 0.0041667 k( 191) = ( 0.5000000 0.3800000 0.6200000), wk = 0.0041667 k( 192) = ( 0.5000000 0.3900000 0.6100000), wk = 0.0041667 k( 193) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0041667 k( 194) = ( 0.5000000 0.4100000 0.5900000), wk = 0.0041667 k( 195) = ( 0.5000000 0.4200000 0.5800000), wk = 0.0041667 k( 196) = ( 0.5000000 0.4300000 0.5700000), wk = 0.0041667 k( 197) = ( 0.5000000 0.4400000 0.5600000), wk = 0.0041667 k( 198) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0041667 k( 199) = ( 0.5000000 0.4600000 0.5400000), wk = 0.0041667 k( 200) = ( 0.5000000 0.4700000 0.5300000), wk = 0.0041667 k( 201) = ( 0.5000000 0.4800000 0.5200000), wk = 0.0041667 k( 202) = ( 0.5000000 0.4900000 0.5100000), wk = 0.0041667 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041667 k( 205) = ( 0.4943182 0.4943182 0.5113636), wk = 0.0041667 k( 206) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0041667 k( 207) = ( 0.4829545 0.4829545 0.5340909), wk = 0.0041667 k( 208) = ( 0.4772727 0.4772727 0.5454546), wk = 0.0041667 k( 209) = ( 0.4715909 0.4715909 0.5568182), wk = 0.0041667 k( 210) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0041667 k( 211) = ( 0.4602273 0.4602273 0.5795455), wk = 0.0041667 k( 212) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0041667 k( 213) = ( 0.4488636 0.4488636 0.6022727), wk = 0.0041667 k( 214) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0041667 k( 215) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0041667 k( 216) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0041667 k( 217) = ( 0.4261364 0.4261364 0.6477273), wk = 0.0041667 k( 218) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0041667 k( 219) = ( 0.4147727 0.4147727 0.6704545), wk = 0.0041667 k( 220) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0041667 k( 221) = ( 0.4034091 0.4034091 0.6931818), wk = 0.0041667 k( 222) = ( 0.3977273 0.3977273 0.7045454), wk = 0.0041667 k( 223) = ( 0.3920455 0.3920455 0.7159091), wk = 0.0041667 k( 224) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0041667 k( 225) = ( 0.3806818 0.3806818 0.7386364), wk = 0.0041667 k( 226) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041667 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041667 k( 228) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0041667 k( 229) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0041667 k( 230) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0041667 k( 231) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0041667 k( 232) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0041667 k( 233) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0041667 k( 234) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0041667 k( 235) = ( 0.5480769 0.0961539 0.5480769), wk = 0.0041667 k( 236) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0041667 k( 237) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0041667 k( 238) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0041667 k( 239) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0041667 k( 240) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041667 Dense grid: 86307 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 292, 40) NL pseudopotentials 0.26 Mb ( 146, 118) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2698) G-vector shells 0.00 Mb ( 552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 292, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 118, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Rb3Bi.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 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.6 secs Computing kpt #: 8 total cpu time spent up to now is 10.6 secs Computing kpt #: 9 total cpu time spent up to now is 11.5 secs Computing kpt #: 10 total cpu time spent up to now is 12.4 secs Computing kpt #: 11 total cpu time spent up to now is 13.3 secs Computing kpt #: 12 total cpu time spent up to now is 14.2 secs Computing kpt #: 13 total cpu time spent up to now is 15.0 secs Computing kpt #: 14 total cpu time spent up to now is 15.8 secs Computing kpt #: 15 total cpu time spent up to now is 16.7 secs Computing kpt #: 16 total cpu time spent up to now is 17.6 secs Computing kpt #: 17 total cpu time spent up to now is 18.5 secs Computing kpt #: 18 total cpu time spent up to now is 19.3 secs Computing kpt #: 19 total cpu time spent up to now is 20.2 secs Computing kpt #: 20 total cpu time spent up to now is 21.0 secs Computing kpt #: 21 total cpu time spent up to now is 21.9 secs Computing kpt #: 22 total cpu time spent up to now is 22.7 secs Computing kpt #: 23 total cpu time spent up to now is 23.6 secs Computing kpt #: 24 total cpu time spent up to now is 24.5 secs Computing kpt #: 25 total cpu time spent up to now is 25.4 secs Computing kpt #: 26 total cpu time spent up to now is 26.2 secs Computing kpt #: 27 total cpu time spent up to now is 27.1 secs Computing kpt #: 28 total cpu time spent up to now is 27.9 secs Computing kpt #: 29 total cpu time spent up to now is 28.9 secs Computing kpt #: 30 total cpu time spent up to now is 29.8 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 31.7 secs Computing kpt #: 33 total cpu time spent up to now is 32.7 secs Computing kpt #: 34 total cpu time spent up to now is 33.7 secs Computing kpt #: 35 total cpu time spent up to now is 34.8 secs Computing kpt #: 36 total cpu time spent up to now is 35.8 secs Computing kpt #: 37 total cpu time spent up to now is 36.9 secs Computing kpt #: 38 total cpu time spent up to now is 37.9 secs Computing kpt #: 39 total cpu time spent up to now is 38.9 secs Computing kpt #: 40 total cpu time spent up to now is 39.9 secs Computing kpt #: 41 total cpu time spent up to now is 41.0 secs Computing kpt #: 42 total cpu time spent up to now is 42.0 secs Computing kpt #: 43 total cpu time spent up to now is 42.9 secs Computing kpt #: 44 total cpu time spent up to now is 43.8 secs Computing kpt #: 45 total cpu time spent up to now is 44.7 secs Computing kpt #: 46 total cpu time spent up to now is 45.7 secs Computing kpt #: 47 total cpu time spent up to now is 46.5 secs Computing kpt #: 48 total cpu time spent up to now is 47.4 secs Computing kpt #: 49 total cpu time spent up to now is 48.3 secs Computing kpt #: 50 total cpu time spent up to now is 49.2 secs Computing kpt #: 51 total cpu time spent up to now is 50.1 secs Computing kpt #: 52 total cpu time spent up to now is 50.9 secs Computing kpt #: 53 total cpu time spent up to now is 51.9 secs Computing kpt #: 54 total cpu time spent up to now is 52.8 secs Computing kpt #: 55 total cpu time spent up to now is 53.7 secs Computing kpt #: 56 total cpu time spent up to now is 54.6 secs Computing kpt #: 57 total cpu time spent up to now is 55.5 secs Computing kpt #: 58 total cpu time spent up to now is 56.3 secs Computing kpt #: 59 total cpu time spent up to now is 57.2 secs Computing kpt #: 60 total cpu time spent up to now is 58.1 secs Computing kpt #: 61 total cpu time spent up to now is 59.1 secs Computing kpt #: 62 total cpu time spent up to now is 60.0 secs Computing kpt #: 63 total cpu time spent up to now is 61.0 secs Computing kpt #: 64 total cpu time spent up to now is 62.0 secs Computing kpt #: 65 total cpu time spent up to now is 63.0 secs Computing kpt #: 66 total cpu time spent up to now is 64.0 secs Computing kpt #: 67 total cpu time spent up to now is 65.1 secs Computing kpt #: 68 total cpu time spent up to now is 66.1 secs Computing kpt #: 69 total cpu time spent up to now is 67.1 secs Computing kpt #: 70 total cpu time spent up to now is 68.2 secs Computing kpt #: 71 total cpu time spent up to now is 69.2 secs Computing kpt #: 72 total cpu time spent up to now is 70.3 secs Computing kpt #: 73 total cpu time spent up to now is 71.4 secs Computing kpt #: 74 total cpu time spent up to now is 72.5 secs Computing kpt #: 75 total cpu time spent up to now is 73.7 secs Computing kpt #: 76 total cpu time spent up to now is 74.9 secs Computing kpt #: 77 total cpu time spent up to now is 76.0 secs Computing kpt #: 78 total cpu time spent up to now is 77.2 secs Computing kpt #: 79 total cpu time spent up to now is 78.3 secs Computing kpt #: 80 total cpu time spent up to now is 79.5 secs Computing kpt #: 81 total cpu time spent up to now is 81.0 secs Computing kpt #: 82 total cpu time spent up to now is 82.0 secs Computing kpt #: 83 total cpu time spent up to now is 83.0 secs Computing kpt #: 84 total cpu time spent up to now is 83.9 secs Computing kpt #: 85 total cpu time spent up to now is 84.7 secs Computing kpt #: 86 total cpu time spent up to now is 85.5 secs Computing kpt #: 87 total cpu time spent up to now is 86.3 secs Computing kpt #: 88 total cpu time spent up to now is 87.1 secs Computing kpt #: 89 total cpu time spent up to now is 87.9 secs Computing kpt #: 90 total cpu time spent up to now is 88.6 secs Computing kpt #: 91 total cpu time spent up to now is 89.4 secs Computing kpt #: 92 total cpu time spent up to now is 90.2 secs Computing kpt #: 93 total cpu time spent up to now is 91.0 secs Computing kpt #: 94 total cpu time spent up to now is 91.8 secs Computing kpt #: 95 total cpu time spent up to now is 92.6 secs Computing kpt #: 96 total cpu time spent up to now is 93.4 secs Computing kpt #: 97 total cpu time spent up to now is 94.3 secs Computing kpt #: 98 total cpu time spent up to now is 95.0 secs Computing kpt #: 99 total cpu time spent up to now is 95.8 secs Computing kpt #: 100 total cpu time spent up to now is 96.7 secs Computing kpt #: 101 total cpu time spent up to now is 97.9 secs Computing kpt #: 102 total cpu time spent up to now is 98.9 secs Computing kpt #: 103 total cpu time spent up to now is 101.4 secs Computing kpt #: 104 total cpu time spent up to now is 103.7 secs Computing kpt #: 105 total cpu time spent up to now is 104.8 secs Computing kpt #: 106 total cpu time spent up to now is 105.9 secs Computing kpt #: 107 total cpu time spent up to now is 107.0 secs Computing kpt #: 108 total cpu time spent up to now is 108.0 secs Computing kpt #: 109 total cpu time spent up to now is 109.0 secs Computing kpt #: 110 total cpu time spent up to now is 110.0 secs Computing kpt #: 111 total cpu time spent up to now is 111.1 secs Computing kpt #: 112 total cpu time spent up to now is 112.1 secs Computing kpt #: 113 total cpu time spent up to now is 113.1 secs Computing kpt #: 114 total cpu time spent up to now is 113.9 secs Computing kpt #: 115 total cpu time spent up to now is 114.7 secs Computing kpt #: 116 total cpu time spent up to now is 115.6 secs Computing kpt #: 117 total cpu time spent up to now is 116.4 secs Computing kpt #: 118 total cpu time spent up to now is 117.2 secs Computing kpt #: 119 total cpu time spent up to now is 118.0 secs Computing kpt #: 120 total cpu time spent up to now is 118.8 secs Computing kpt #: 121 total cpu time spent up to now is 119.6 secs Computing kpt #: 122 total cpu time spent up to now is 120.4 secs Computing kpt #: 123 total cpu time spent up to now is 121.2 secs Computing kpt #: 124 total cpu time spent up to now is 122.1 secs Computing kpt #: 125 total cpu time spent up to now is 122.9 secs Computing kpt #: 126 total cpu time spent up to now is 123.7 secs Computing kpt #: 127 total cpu time spent up to now is 124.6 secs Computing kpt #: 128 total cpu time spent up to now is 125.4 secs Computing kpt #: 129 total cpu time spent up to now is 126.4 secs Computing kpt #: 130 total cpu time spent up to now is 127.4 secs Computing kpt #: 131 total cpu time spent up to now is 128.4 secs Computing kpt #: 132 total cpu time spent up to now is 129.5 secs Computing kpt #: 133 total cpu time spent up to now is 130.4 secs Computing kpt #: 134 total cpu time spent up to now is 131.4 secs Computing kpt #: 135 total cpu time spent up to now is 132.3 secs Computing kpt #: 136 total cpu time spent up to now is 133.3 secs Computing kpt #: 137 total cpu time spent up to now is 134.2 secs Computing kpt #: 138 total cpu time spent up to now is 135.2 secs Computing kpt #: 139 total cpu time spent up to now is 136.1 secs Computing kpt #: 140 total cpu time spent up to now is 137.0 secs Computing kpt #: 141 total cpu time spent up to now is 137.9 secs Computing kpt #: 142 total cpu time spent up to now is 138.8 secs Computing kpt #: 143 total cpu time spent up to now is 139.9 secs Computing kpt #: 144 total cpu time spent up to now is 141.0 secs Computing kpt #: 145 total cpu time spent up to now is 142.1 secs Computing kpt #: 146 total cpu time spent up to now is 143.1 secs Computing kpt #: 147 total cpu time spent up to now is 144.2 secs Computing kpt #: 148 total cpu time spent up to now is 145.2 secs Computing kpt #: 149 total cpu time spent up to now is 146.2 secs Computing kpt #: 150 total cpu time spent up to now is 147.2 secs Computing kpt #: 151 total cpu time spent up to now is 148.2 secs Computing kpt #: 152 total cpu time spent up to now is 149.2 secs Computing kpt #: 153 total cpu time spent up to now is 150.1 secs Computing kpt #: 154 total cpu time spent up to now is 151.1 secs Computing kpt #: 155 total cpu time spent up to now is 152.1 secs Computing kpt #: 156 total cpu time spent up to now is 153.0 secs Computing kpt #: 157 total cpu time spent up to now is 154.1 secs Computing kpt #: 158 total cpu time spent up to now is 155.1 secs Computing kpt #: 159 total cpu time spent up to now is 156.1 secs Computing kpt #: 160 total cpu time spent up to now is 157.1 secs Computing kpt #: 161 total cpu time spent up to now is 158.2 secs Computing kpt #: 162 total cpu time spent up to now is 159.3 secs Computing kpt #: 163 total cpu time spent up to now is 160.4 secs Computing kpt #: 164 total cpu time spent up to now is 161.4 secs Computing kpt #: 165 total cpu time spent up to now is 162.4 secs Computing kpt #: 166 total cpu time spent up to now is 163.5 secs Computing kpt #: 167 total cpu time spent up to now is 164.5 secs Computing kpt #: 168 total cpu time spent up to now is 165.5 secs Computing kpt #: 169 total cpu time spent up to now is 166.5 secs Computing kpt #: 170 total cpu time spent up to now is 167.5 secs Computing kpt #: 171 total cpu time spent up to now is 168.4 secs Computing kpt #: 172 total cpu time spent up to now is 169.4 secs Computing kpt #: 173 total cpu time spent up to now is 170.3 secs Computing kpt #: 174 total cpu time spent up to now is 171.2 secs Computing kpt #: 175 total cpu time spent up to now is 172.1 secs Computing kpt #: 176 total cpu time spent up to now is 173.0 secs Computing kpt #: 177 total cpu time spent up to now is 173.9 secs Computing kpt #: 178 total cpu time spent up to now is 174.8 secs Computing kpt #: 179 total cpu time spent up to now is 175.7 secs Computing kpt #: 180 total cpu time spent up to now is 176.6 secs Computing kpt #: 181 total cpu time spent up to now is 177.5 secs Computing kpt #: 182 total cpu time spent up to now is 178.5 secs Computing kpt #: 183 total cpu time spent up to now is 179.5 secs Computing kpt #: 184 total cpu time spent up to now is 180.6 secs Computing kpt #: 185 total cpu time spent up to now is 181.6 secs Computing kpt #: 186 total cpu time spent up to now is 182.6 secs Computing kpt #: 187 total cpu time spent up to now is 183.6 secs Computing kpt #: 188 total cpu time spent up to now is 184.6 secs Computing kpt #: 189 total cpu time spent up to now is 185.6 secs Computing kpt #: 190 total cpu time spent up to now is 186.6 secs Computing kpt #: 191 total cpu time spent up to now is 187.5 secs Computing kpt #: 192 total cpu time spent up to now is 188.5 secs Computing kpt #: 193 total cpu time spent up to now is 189.6 secs Computing kpt #: 194 total cpu time spent up to now is 190.6 secs Computing kpt #: 195 total cpu time spent up to now is 191.6 secs Computing kpt #: 196 total cpu time spent up to now is 192.7 secs Computing kpt #: 197 total cpu time spent up to now is 193.7 secs Computing kpt #: 198 total cpu time spent up to now is 194.8 secs Computing kpt #: 199 total cpu time spent up to now is 195.9 secs Computing kpt #: 200 total cpu time spent up to now is 197.0 secs Computing kpt #: 201 total cpu time spent up to now is 198.1 secs Computing kpt #: 202 total cpu time spent up to now is 199.2 secs Computing kpt #: 203 total cpu time spent up to now is 200.0 secs Computing kpt #: 204 total cpu time spent up to now is 201.0 secs Computing kpt #: 205 total cpu time spent up to now is 202.0 secs Computing kpt #: 206 total cpu time spent up to now is 203.0 secs Computing kpt #: 207 total cpu time spent up to now is 204.1 secs Computing kpt #: 208 total cpu time spent up to now is 205.2 secs Computing kpt #: 209 total cpu time spent up to now is 206.3 secs Computing kpt #: 210 total cpu time spent up to now is 207.4 secs Computing kpt #: 211 total cpu time spent up to now is 208.4 secs Computing kpt #: 212 total cpu time spent up to now is 209.5 secs Computing kpt #: 213 total cpu time spent up to now is 210.5 secs Computing kpt #: 214 total cpu time spent up to now is 211.6 secs Computing kpt #: 215 total cpu time spent up to now is 212.6 secs Computing kpt #: 216 total cpu time spent up to now is 213.5 secs Computing kpt #: 217 total cpu time spent up to now is 214.5 secs Computing kpt #: 218 total cpu time spent up to now is 215.4 secs Computing kpt #: 219 total cpu time spent up to now is 216.4 secs Computing kpt #: 220 total cpu time spent up to now is 217.4 secs Computing kpt #: 221 total cpu time spent up to now is 218.4 secs Computing kpt #: 222 total cpu time spent up to now is 219.5 secs Computing kpt #: 223 total cpu time spent up to now is 220.5 secs Computing kpt #: 224 total cpu time spent up to now is 221.6 secs Computing kpt #: 225 total cpu time spent up to now is 222.6 secs Computing kpt #: 226 total cpu time spent up to now is 223.7 secs Computing kpt #: 227 total cpu time spent up to now is 224.7 secs Computing kpt #: 228 total cpu time spent up to now is 225.8 secs Computing kpt #: 229 total cpu time spent up to now is 226.8 secs Computing kpt #: 230 total cpu time spent up to now is 227.9 secs Computing kpt #: 231 total cpu time spent up to now is 229.0 secs Computing kpt #: 232 total cpu time spent up to now is 230.0 secs Computing kpt #: 233 total cpu time spent up to now is 231.0 secs Computing kpt #: 234 total cpu time spent up to now is 232.1 secs Computing kpt #: 235 total cpu time spent up to now is 233.1 secs Computing kpt #: 236 total cpu time spent up to now is 234.1 secs Computing kpt #: 237 total cpu time spent up to now is 235.2 secs Computing kpt #: 238 total cpu time spent up to now is 236.2 secs Computing kpt #: 239 total cpu time spent up to now is 237.2 secs Computing kpt #: 240 total cpu time spent up to now is 238.3 secs ethr = 3.13E-11, avg # of iterations = 41.8 total cpu time spent up to now is 238.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9513 -7.9513 -7.9070 -7.9070 -7.9070 -7.9070 -7.8082 -7.8082 -7.0959 -7.0959 -7.0959 -7.0959 -6.9208 -6.9208 -6.9208 -6.9208 -4.2972 -4.2972 3.2690 3.2690 4.4838 4.4838 4.6426 4.6426 4.6426 4.6426 6.6192 6.6192 6.6192 6.6192 7.8176 7.8176 k = 0.0143-0.0082 0.0117 ( 4280 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9531 -7.9531 -7.9070 -7.9070 -7.9051 -7.9051 -7.8083 -7.8083 -7.0958 -7.0958 -7.0956 -7.0956 -6.9212 -6.9212 -6.9208 -6.9208 -4.2968 -4.2968 3.2674 3.2674 4.4590 4.4590 4.6429 4.6429 4.6714 4.6714 6.6206 6.6206 6.6224 6.6224 7.8164 7.8164 k = 0.0286-0.0165 0.0233 ( 4280 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9579 -7.9579 -7.9071 -7.9071 -7.9000 -7.9000 -7.8089 -7.8089 -7.0956 -7.0956 -7.0948 -7.0948 -6.9224 -6.9224 -6.9209 -6.9209 -4.2957 -4.2957 3.2628 3.2628 4.4098 4.4098 4.6438 4.6438 4.7327 4.7327 6.6247 6.6247 6.6319 6.6319 7.8116 7.8116 k = 0.0429-0.0247 0.0350 ( 4280 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9644 -7.9644 -7.9071 -7.9071 -7.8931 -7.8931 -7.8097 -7.8097 -7.0953 -7.0953 -7.0936 -7.0936 -6.9243 -6.9243 -6.9210 -6.9210 -4.2938 -4.2938 3.2552 3.2552 4.3570 4.3570 4.6452 4.6452 4.8055 4.8055 6.6315 6.6315 6.6476 6.6476 7.8006 7.8006 k = 0.0571-0.0330 0.0467 ( 4288 PWs) bands (ev): -24.0395 -24.0395 -23.1638 -23.1638 -23.1469 -23.1469 -8.7718 -8.7718 -7.9718 -7.9718 -7.9072 -7.9072 -7.8852 -7.8852 -7.8109 -7.8109 -7.0948 -7.0948 -7.0918 -7.0918 -6.9270 -6.9270 -6.9211 -6.9211 -4.2911 -4.2911 3.2446 3.2446 4.3063 4.3063 4.6472 4.6472 4.8840 4.8840 6.6410 6.6410 6.6693 6.6693 7.7788 7.7788 k = 0.0714-0.0412 0.0583 ( 4300 PWs) bands (ev): -24.0395 -24.0395 -23.1637 -23.1637 -23.1471 -23.1471 -8.7718 -8.7718 -7.9796 -7.9796 -7.9073 -7.9073 -7.8767 -7.8767 -7.8124 -7.8124 -7.0943 -7.0943 -7.0896 -7.0896 -6.9304 -6.9304 -6.9213 -6.9213 -4.2878 -4.2878 3.2314 3.2314 4.2596 4.2596 4.6498 4.6498 4.9659 4.9659 6.6533 6.6533 6.6965 6.6965 7.7436 7.7436 k = 0.0857-0.0495 0.0700 ( 4296 PWs) bands (ev): -24.0394 -24.0394 -23.1636 -23.1636 -23.1472 -23.1472 -8.7718 -8.7718 -7.9876 -7.9876 -7.9073 -7.9073 -7.8678 -7.8678 -7.8143 -7.8143 -7.0936 -7.0936 -7.0868 -7.0868 -6.9344 -6.9344 -6.9215 -6.9215 -4.2838 -4.2838 3.2157 3.2157 4.2176 4.2176 4.6528 4.6528 5.0503 5.0503 6.6683 6.6683 6.7287 6.7287 7.6963 7.6963 k = 0.1000-0.0577 0.0816 ( 4304 PWs) bands (ev): -24.0394 -24.0394 -23.1636 -23.1636 -23.1474 -23.1474 -8.7718 -8.7718 -7.9956 -7.9956 -7.9075 -7.9075 -7.8588 -7.8588 -7.8164 -7.8164 -7.0929 -7.0929 -7.0836 -7.0836 -6.9391 -6.9391 -6.9217 -6.9217 -4.2792 -4.2792 3.1978 3.1978 4.1807 4.1807 4.6564 4.6564 5.1364 5.1364 6.6859 6.6859 6.7654 6.7654 7.6392 7.6392 k = 0.1143-0.0660 0.0933 ( 4296 PWs) bands (ev): -24.0393 -24.0393 -23.1635 -23.1635 -23.1475 -23.1475 -8.7718 -8.7718 -8.0036 -8.0036 -7.9076 -7.9076 -7.8495 -7.8495 -7.8188 -7.8188 -7.0920 -7.0920 -7.0800 -7.0800 -6.9443 -6.9443 -6.9220 -6.9220 -4.2741 -4.2741 3.1782 3.1782 4.1487 4.1487 4.6604 4.6604 5.2236 5.2236 6.7063 6.7063 6.8056 6.8056 7.5746 7.5746 k = 0.1286-0.0742 0.1050 ( 4296 PWs) bands (ev): -24.0392 -24.0392 -23.1634 -23.1634 -23.1477 -23.1477 -8.7718 -8.7718 -8.0116 -8.0116 -7.9077 -7.9077 -7.8403 -7.8403 -7.8215 -7.8215 -7.0911 -7.0911 -7.0760 -7.0760 -6.9500 -6.9500 -6.9223 -6.9223 -4.2685 -4.2685 3.1574 3.1574 4.1215 4.1215 4.6648 4.6648 5.3114 5.3114 6.7294 6.7294 6.8482 6.8482 7.5042 7.5042 k = 0.1429-0.0825 0.1166 ( 4280 PWs) bands (ev): -24.0391 -24.0391 -23.1632 -23.1632 -23.1479 -23.1479 -8.7718 -8.7718 -8.0194 -8.0194 -7.9078 -7.9078 -7.8309 -7.8309 -7.8244 -7.8244 -7.0900 -7.0900 -7.0715 -7.0715 -6.9562 -6.9562 -6.9227 -6.9227 -4.2625 -4.2625 3.1357 3.1357 4.0989 4.0989 4.6695 4.6695 5.3994 5.3994 6.7552 6.7552 6.8920 6.8920 7.4294 7.4294 k = 0.1571-0.0907 0.1283 ( 4288 PWs) bands (ev): -24.0390 -24.0390 -23.1631 -23.1631 -23.1482 -23.1482 -8.7718 -8.7718 -8.0271 -8.0271 -7.9080 -7.9080 -7.8276 -7.8276 -7.8217 -7.8217 -7.0890 -7.0890 -7.0668 -7.0668 -6.9627 -6.9627 -6.9231 -6.9231 -4.2562 -4.2562 3.1139 3.1139 4.0805 4.0805 4.6745 4.6745 5.4871 5.4871 6.7837 6.7837 6.9354 6.9354 7.3514 7.3514 k = 0.1714-0.0990 0.1400 ( 4280 PWs) bands (ev): -24.0389 -24.0389 -23.1630 -23.1630 -23.1484 -23.1484 -8.7718 -8.7718 -8.0347 -8.0347 -7.9081 -7.9081 -7.8309 -7.8309 -7.8124 -7.8124 -7.0879 -7.0879 -7.0618 -7.0618 -6.9695 -6.9695 -6.9236 -6.9236 -4.2496 -4.2496 3.0924 3.0924 4.0660 4.0660 4.6798 4.6798 5.5741 5.5741 6.8149 6.8149 6.9766 6.9766 7.2712 7.2712 k = 0.1857-0.1072 0.1516 ( 4280 PWs) bands (ev): -24.0388 -24.0388 -23.1628 -23.1628 -23.1487 -23.1487 -8.7718 -8.7718 -8.0421 -8.0421 -7.9083 -7.9083 -7.8345 -7.8345 -7.8033 -7.8033 -7.0868 -7.0868 -7.0565 -7.0565 -6.9765 -6.9765 -6.9241 -6.9241 -4.2429 -4.2429 3.0716 3.0716 4.0549 4.0549 4.6853 4.6853 5.6596 5.6596 6.8487 6.8487 7.0138 7.0138 7.1897 7.1897 k = 0.2000-0.1155 0.1633 ( 4272 PWs) bands (ev): -24.0386 -24.0386 -23.1626 -23.1626 -23.1490 -23.1490 -8.7718 -8.7718 -8.0493 -8.0493 -7.9084 -7.9084 -7.8381 -7.8381 -7.7942 -7.7942 -7.0858 -7.0858 -7.0510 -7.0510 -6.9836 -6.9836 -6.9246 -6.9246 -4.2360 -4.2360 3.0520 3.0520 4.0468 4.0468 4.6910 4.6910 5.7430 5.7430 6.8852 6.8852 7.0451 7.0451 7.1077 7.1077 k = 0.2143-0.1237 0.1750 ( 4276 PWs) bands (ev): -24.0385 -24.0385 -23.1625 -23.1625 -23.1492 -23.1492 -8.7718 -8.7718 -8.0563 -8.0563 -7.9086 -7.9086 -7.8420 -7.8420 -7.7853 -7.7853 -7.0847 -7.0847 -7.0452 -7.0452 -6.9908 -6.9908 -6.9252 -6.9252 -4.2291 -4.2291 3.0340 3.0340 4.0415 4.0415 4.6967 4.6967 5.8234 5.8234 6.9242 6.9242 7.0261 7.0261 7.0693 7.0693 k = 0.2286-0.1320 0.1866 ( 4284 PWs) bands (ev): -24.0384 -24.0384 -23.1623 -23.1623 -23.1495 -23.1495 -8.7718 -8.7718 -8.0630 -8.0630 -7.9088 -7.9088 -7.8459 -7.8459 -7.7765 -7.7765 -7.0837 -7.0837 -7.0394 -7.0394 -6.9980 -6.9980 -6.9258 -6.9258 -4.2223 -4.2223 3.0178 3.0178 4.0386 4.0386 4.7025 4.7025 5.8996 5.8996 6.9433 6.9433 6.9678 6.9678 7.0859 7.0859 k = 0.2429-0.1402 0.1983 ( 4256 PWs) bands (ev): -24.0383 -24.0383 -23.1622 -23.1622 -23.1498 -23.1498 -8.7717 -8.7717 -8.0695 -8.0695 -7.9089 -7.9089 -7.8499 -7.8499 -7.7680 -7.7680 -7.0828 -7.0828 -7.0334 -7.0334 -7.0050 -7.0050 -6.9265 -6.9265 -4.2156 -4.2156 3.0038 3.0038 4.0378 4.0378 4.7083 4.7083 5.9699 5.9699 6.8650 6.8650 7.0111 7.0111 7.0955 7.0955 k = 0.2571-0.1485 0.2100 ( 4260 PWs) bands (ev): -24.0381 -24.0381 -23.1620 -23.1620 -23.1501 -23.1501 -8.7717 -8.7717 -8.0758 -8.0758 -7.9091 -7.9091 -7.8539 -7.8539 -7.7596 -7.7596 -7.0819 -7.0819 -7.0274 -7.0274 -7.0120 -7.0120 -6.9272 -6.9272 -4.2090 -4.2090 2.9919 2.9919 4.0389 4.0389 4.7141 4.7141 6.0324 6.0324 6.7875 6.7875 7.0580 7.0580 7.1004 7.1004 k = 0.2714-0.1567 0.2216 ( 4280 PWs) bands (ev): -24.0380 -24.0380 -23.1619 -23.1619 -23.1504 -23.1504 -8.7717 -8.7717 -8.0818 -8.0818 -7.9093 -7.9093 -7.8580 -7.8580 -7.7516 -7.7516 -7.0813 -7.0813 -7.0213 -7.0213 -7.0186 -7.0186 -6.9279 -6.9279 -4.2026 -4.2026 2.9824 2.9824 4.0416 4.0416 4.7197 4.7197 6.0844 6.0844 6.7123 6.7123 7.1041 7.1041 7.1076 7.1076 k = 0.2857-0.1650 0.2333 ( 4280 PWs) bands (ev): -24.0379 -24.0379 -23.1617 -23.1617 -23.1507 -23.1507 -8.7717 -8.7717 -8.0875 -8.0875 -7.9094 -7.9094 -7.8620 -7.8620 -7.7438 -7.7438 -7.0808 -7.0808 -7.0249 -7.0249 -7.0153 -7.0153 -6.9287 -6.9287 -4.1965 -4.1965 2.9751 2.9751 4.0458 4.0458 4.7252 4.7252 6.1233 6.1233 6.6399 6.6399 7.1110 7.1110 7.1598 7.1598 k = 0.3000-0.1732 0.2449 ( 4292 PWs) bands (ev): -24.0378 -24.0378 -23.1615 -23.1615 -23.1510 -23.1510 -8.7717 -8.7717 -8.0930 -8.0930 -7.9095 -7.9095 -7.8660 -7.8660 -7.7364 -7.7364 -7.0806 -7.0806 -7.0307 -7.0307 -7.0094 -7.0094 -6.9295 -6.9295 -4.1907 -4.1907 2.9702 2.9702 4.0512 4.0512 4.7305 4.7305 6.1467 6.1467 6.5707 6.5707 7.1254 7.1254 7.2146 7.2146 k = 0.3143-0.1815 0.2566 ( 4284 PWs) bands (ev): -24.0377 -24.0377 -23.1614 -23.1614 -23.1513 -23.1513 -8.7717 -8.7717 -8.0981 -8.0981 -7.9096 -7.9096 -7.8698 -7.8698 -7.7293 -7.7293 -7.0806 -7.0806 -7.0360 -7.0360 -7.0036 -7.0036 -6.9303 -6.9303 -4.1852 -4.1852 2.9674 2.9674 4.0577 4.0577 4.7356 4.7356 6.1534 6.1534 6.5050 6.5050 7.1505 7.1505 7.2718 7.2718 k = 0.3286-0.1897 0.2683 ( 4304 PWs) bands (ev): -24.0376 -24.0376 -23.1612 -23.1612 -23.1516 -23.1516 -8.7717 -8.7717 -8.1029 -8.1029 -7.9098 -7.9098 -7.8736 -7.8736 -7.7226 -7.7226 -7.0810 -7.0810 -7.0407 -7.0407 -6.9980 -6.9980 -6.9312 -6.9312 -4.1800 -4.1800 2.9665 2.9665 4.0652 4.0652 4.7404 4.7404 6.1441 6.1441 6.4430 6.4430 7.1873 7.1873 7.3315 7.3315 k = 0.3429-0.1979 0.2799 ( 4296 PWs) bands (ev): -24.0375 -24.0375 -23.1611 -23.1611 -23.1518 -23.1518 -8.7717 -8.7717 -8.1073 -8.1073 -7.9098 -7.9098 -7.8773 -7.8773 -7.7163 -7.7163 -7.0818 -7.0818 -7.0446 -7.0446 -6.9925 -6.9925 -6.9321 -6.9321 -4.1753 -4.1753 2.9675 2.9675 4.0734 4.0734 4.7450 4.7450 6.1211 6.1211 6.3851 6.3851 7.2350 7.2350 7.3936 7.3936 k = 0.3571-0.2062 0.2916 ( 4280 PWs) bands (ev): -24.0374 -24.0374 -23.1609 -23.1609 -23.1521 -23.1521 -8.7716 -8.7716 -8.1114 -8.1114 -7.9098 -7.9098 -7.8808 -7.8808 -7.7104 -7.7104 -7.0829 -7.0829 -7.0478 -7.0478 -6.9872 -6.9872 -6.9330 -6.9330 -4.1709 -4.1709 2.9700 2.9700 4.0822 4.0822 4.7492 4.7492 6.0876 6.0876 6.3315 6.3315 7.2917 7.2917 7.4580 7.4580 k = 0.3714-0.2144 0.3033 ( 4284 PWs) bands (ev): -24.0373 -24.0373 -23.1608 -23.1608 -23.1523 -23.1523 -8.7716 -8.7716 -8.1151 -8.1151 -7.9097 -7.9097 -7.8841 -7.8841 -7.7050 -7.7050 -7.0845 -7.0845 -7.0503 -7.0503 -6.9823 -6.9823 -6.9340 -6.9340 -4.1670 -4.1670 2.9737 2.9737 4.0915 4.0915 4.7531 4.7531 6.0472 6.0472 6.2824 6.2824 7.3545 7.3545 7.5246 7.5246 k = 0.3857-0.2227 0.3149 ( 4292 PWs) bands (ev): -24.0372 -24.0372 -23.1607 -23.1607 -23.1525 -23.1525 -8.7716 -8.7716 -8.1185 -8.1185 -7.9097 -7.9097 -7.8872 -7.8872 -7.7001 -7.7001 -7.0863 -7.0863 -7.0521 -7.0521 -6.9776 -6.9776 -6.9349 -6.9349 -4.1634 -4.1634 2.9782 2.9782 4.1010 4.1010 4.7566 4.7566 6.0030 6.0030 6.2380 6.2380 7.4209 7.4209 7.5933 7.5933 k = 0.4000-0.2309 0.3266 ( 4292 PWs) bands (ev): -24.0371 -24.0371 -23.1606 -23.1606 -23.1527 -23.1527 -8.7716 -8.7716 -8.1215 -8.1215 -7.9095 -7.9095 -7.8901 -7.8901 -7.6957 -7.6957 -7.0883 -7.0883 -7.0534 -7.0534 -6.9733 -6.9733 -6.9359 -6.9359 -4.1603 -4.1603 2.9833 2.9833 4.1104 4.1104 4.7598 4.7598 5.9580 5.9580 6.1984 6.1984 7.4883 7.4883 7.6638 7.6638 k = 0.4143-0.2392 0.3383 ( 4288 PWs) bands (ev): -24.0371 -24.0371 -23.1605 -23.1605 -23.1529 -23.1529 -8.7716 -8.7716 -8.1241 -8.1241 -7.9093 -7.9093 -7.8927 -7.8927 -7.6919 -7.6919 -7.0903 -7.0903 -7.0542 -7.0542 -6.9693 -6.9693 -6.9370 -6.9370 -4.1576 -4.1576 2.9887 2.9887 4.1195 4.1195 4.7625 4.7625 5.9144 5.9144 6.1639 6.1639 7.5540 7.5540 7.7359 7.7359 k = 0.4286-0.2474 0.3499 ( 4296 PWs) bands (ev): -24.0370 -24.0370 -23.1604 -23.1604 -23.1530 -23.1530 -8.7716 -8.7716 -8.1264 -8.1264 -7.9090 -7.9090 -7.8951 -7.8951 -7.6886 -7.6886 -7.0921 -7.0921 -7.0548 -7.0548 -6.9658 -6.9658 -6.9380 -6.9380 -4.1553 -4.1553 2.9939 2.9939 4.1280 4.1280 4.7649 4.7649 5.8743 5.8743 6.1344 6.1344 7.6158 7.6158 7.8090 7.8090 k = 0.4429-0.2557 0.3616 ( 4280 PWs) bands (ev): -24.0369 -24.0369 -23.1604 -23.1604 -23.1531 -23.1531 -8.7716 -8.7716 -8.1282 -8.1282 -7.9086 -7.9086 -7.8972 -7.8972 -7.6859 -7.6859 -7.0937 -7.0937 -7.0552 -7.0552 -6.9626 -6.9626 -6.9390 -6.9390 -4.1535 -4.1535 2.9986 2.9986 4.1356 4.1356 4.7668 4.7668 5.8392 5.8392 6.1102 6.1102 7.6712 7.6712 7.8821 7.8821 k = 0.4571-0.2639 0.3733 ( 4280 PWs) bands (ev): -24.0369 -24.0369 -23.1603 -23.1603 -23.1532 -23.1532 -8.7716 -8.7716 -8.1296 -8.1296 -7.9082 -7.9082 -7.8990 -7.8990 -7.6837 -7.6837 -7.0950 -7.0950 -7.0554 -7.0554 -6.9600 -6.9600 -6.9400 -6.9400 -4.1520 -4.1520 3.0026 3.0026 4.1419 4.1419 4.7683 4.7683 5.8105 5.8105 6.0912 6.0912 7.7176 7.7176 7.9533 7.9533 k = 0.4714-0.2722 0.3849 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1603 -23.1603 -23.1533 -23.1533 -8.7715 -8.7715 -8.1306 -8.1306 -7.9077 -7.9077 -7.9004 -7.9004 -7.6822 -7.6822 -7.0960 -7.0960 -7.0556 -7.0556 -6.9579 -6.9579 -6.9409 -6.9409 -4.1510 -4.1510 3.0057 3.0057 4.1467 4.1467 4.7694 4.7694 5.7893 5.7893 6.0777 6.0777 7.7529 7.7529 8.0187 8.0187 k = 0.4857-0.2804 0.3966 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1312 -8.1312 -7.9073 -7.9073 -7.9014 -7.9014 -7.6813 -7.6813 -7.0966 -7.0966 -7.0556 -7.0556 -6.9566 -6.9566 -6.9415 -6.9415 -4.1504 -4.1504 3.0076 3.0076 4.1496 4.1496 4.7701 4.7701 5.7762 5.7762 6.0695 6.0695 7.7750 7.7750 8.0694 8.0694 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1314 -8.1314 -7.9071 -7.9071 -7.9017 -7.9017 -7.6810 -7.6810 -7.0968 -7.0968 -7.0557 -7.0557 -6.9561 -6.9561 -6.9417 -6.9417 -4.1502 -4.1502 3.0082 3.0082 4.1506 4.1506 4.7703 4.7703 5.7718 5.7718 6.0668 6.0668 7.7826 7.7826 8.0899 8.0899 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1314 -8.1314 -7.9071 -7.9071 -7.9017 -7.9017 -7.6810 -7.6810 -7.0968 -7.0968 -7.0557 -7.0557 -6.9561 -6.9561 -6.9417 -6.9417 -4.1502 -4.1502 3.0082 3.0082 4.1506 4.1506 4.7703 4.7703 5.7718 5.7718 6.0668 6.0668 7.7826 7.7826 8.0899 8.0899 k = 0.5000-0.2726 0.4196 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1313 -8.1313 -7.9130 -7.9130 -7.8959 -7.8959 -7.6811 -7.6811 -7.0966 -7.0966 -7.0557 -7.0557 -6.9562 -6.9562 -6.9418 -6.9418 -4.1501 -4.1501 3.0087 3.0087 4.1496 4.1496 4.7666 4.7666 5.7742 5.7742 6.0721 6.0721 7.7837 7.7837 8.0865 8.0865 k = 0.5000-0.2566 0.4309 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1602 -23.1602 -23.1534 -23.1534 -8.7715 -8.7715 -8.1308 -8.1308 -7.9208 -7.9208 -7.8881 -7.8881 -7.6815 -7.6815 -7.0963 -7.0963 -7.0558 -7.0558 -6.9563 -6.9563 -6.9421 -6.9421 -4.1501 -4.1501 3.0102 3.0102 4.1465 4.1465 4.7559 4.7559 5.7813 5.7813 6.0881 6.0881 7.7870 7.7870 8.0770 8.0770 k = 0.5000-0.2406 0.4423 ( 4270 PWs) bands (ev): -24.0368 -24.0368 -23.1601 -23.1601 -23.1534 -23.1534 -8.7715 -8.7715 -8.1300 -8.1300 -7.9288 -7.9288 -7.8801 -7.8801 -7.6822 -7.6822 -7.0958 -7.0958 -7.0559 -7.0559 -6.9565 -6.9565 -6.9425 -6.9425 -4.1500 -4.1500 3.0127 3.0127 4.1416 4.1416 4.7389 4.7389 5.7926 5.7926 6.1143 6.1143 7.7923 7.7923 8.0623 8.0623 k = 0.5000-0.2245 0.4536 ( 4282 PWs) bands (ev): -24.0369 -24.0369 -23.1600 -23.1600 -23.1535 -23.1535 -8.7716 -8.7716 -8.1290 -8.1290 -7.9367 -7.9367 -7.8723 -7.8723 -7.6831 -7.6831 -7.0950 -7.0950 -7.0561 -7.0561 -6.9567 -6.9567 -6.9430 -6.9430 -4.1499 -4.1499 3.0160 3.0160 4.1350 4.1350 4.7164 4.7164 5.8075 5.8075 6.1499 6.1499 7.7995 7.7995 8.0434 8.0434 k = 0.5000-0.2085 0.4649 ( 4270 PWs) bands (ev): -24.0368 -24.0368 -23.1599 -23.1599 -23.1536 -23.1536 -8.7715 -8.7715 -8.1277 -8.1277 -7.9444 -7.9444 -7.8645 -7.8645 -7.6842 -7.6842 -7.0940 -7.0940 -7.0563 -7.0563 -6.9571 -6.9571 -6.9437 -6.9437 -4.1498 -4.1498 3.0202 3.0202 4.1272 4.1272 4.6896 4.6896 5.8255 5.8255 6.1941 6.1941 7.8080 7.8080 8.0209 8.0209 k = 0.5000-0.1925 0.4763 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1598 -23.1598 -23.1538 -23.1538 -8.7715 -8.7715 -8.1261 -8.1261 -7.9520 -7.9520 -7.8570 -7.8570 -7.6856 -7.6856 -7.0929 -7.0929 -7.0567 -7.0567 -6.9574 -6.9574 -6.9445 -6.9445 -4.1496 -4.1496 3.0250 3.0250 4.1184 4.1184 4.6597 4.6597 5.8456 5.8456 6.2461 6.2461 7.8174 7.8174 7.9947 7.9947 k = 0.5000-0.1764 0.4876 ( 4272 PWs) bands (ev): -24.0368 -24.0368 -23.1596 -23.1596 -23.1539 -23.1539 -8.7715 -8.7715 -8.1242 -8.1242 -7.9594 -7.9594 -7.8496 -7.8496 -7.6872 -7.6872 -7.0916 -7.0916 -7.0571 -7.0571 -6.9578 -6.9578 -6.9454 -6.9454 -4.1495 -4.1495 3.0305 3.0305 4.1092 4.1092 4.6278 4.6278 5.8673 5.8673 6.3048 6.3048 7.8273 7.8273 7.9643 7.9643 k = 0.5000-0.1604 0.4990 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1595 -23.1595 -23.1541 -23.1541 -8.7716 -8.7716 -8.1222 -8.1222 -7.9666 -7.9666 -7.8424 -7.8424 -7.6889 -7.6889 -7.0900 -7.0900 -7.0577 -7.0577 -6.9582 -6.9582 -6.9464 -6.9464 -4.1493 -4.1493 3.0363 3.0363 4.0998 4.0998 4.5948 4.5948 5.8898 5.8898 6.3695 6.3695 7.8366 7.8366 7.9292 7.9292 k = 0.5000-0.1443 0.5103 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1593 -23.1593 -23.1543 -23.1543 -8.7716 -8.7716 -8.1200 -8.1200 -7.9735 -7.9735 -7.8356 -7.8356 -7.6908 -7.6908 -7.0884 -7.0884 -7.0583 -7.0583 -6.9585 -6.9585 -6.9474 -6.9474 -4.1491 -4.1491 3.0424 3.0424 4.0908 4.0908 4.5618 4.5618 5.9125 5.9125 6.4392 6.4392 7.8432 7.8432 7.8901 7.8901 k = 0.5000-0.1283 0.5217 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1590 -23.1590 -23.1545 -23.1545 -8.7716 -8.7716 -8.1177 -8.1177 -7.9800 -7.9800 -7.8291 -7.8291 -7.6929 -7.6929 -7.0866 -7.0866 -7.0591 -7.0591 -6.9589 -6.9589 -6.9485 -6.9485 -4.1489 -4.1489 3.0485 3.0485 4.0823 4.0823 4.5296 4.5296 5.9347 5.9347 6.5133 6.5133 7.8275 7.8275 7.8652 7.8652 k = 0.5000-0.1123 0.5330 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1588 -23.1588 -23.1548 -23.1548 -8.7716 -8.7716 -8.1153 -8.1153 -7.9861 -7.9861 -7.8231 -7.8231 -7.6949 -7.6949 -7.0847 -7.0847 -7.0601 -7.0601 -6.9591 -6.9591 -6.9497 -6.9497 -4.1488 -4.1488 3.0545 3.0545 4.0746 4.0746 4.4990 4.4990 5.9559 5.9559 6.5911 6.5911 7.7759 7.7759 7.8672 7.8672 k = 0.5000-0.0962 0.5443 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1585 -23.1585 -23.1550 -23.1550 -8.7716 -8.7716 -8.1128 -8.1128 -7.9918 -7.9918 -7.8176 -7.8176 -7.6970 -7.6970 -7.0827 -7.0827 -7.0611 -7.0611 -6.9592 -6.9592 -6.9508 -6.9508 -4.1486 -4.1486 3.0602 3.0602 4.0681 4.0681 4.4706 4.4706 5.9755 5.9755 6.6720 6.6720 7.7130 7.7130 7.8717 7.8717 k = 0.5000-0.0802 0.5557 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1583 -23.1583 -23.1553 -23.1553 -8.7716 -8.7716 -8.1105 -8.1105 -7.9968 -7.9968 -7.8126 -7.8126 -7.6990 -7.6990 -7.0807 -7.0807 -7.0623 -7.0623 -6.9593 -6.9593 -6.9519 -6.9519 -4.1485 -4.1485 3.0654 3.0654 4.0627 4.0627 4.4451 4.4451 5.9930 5.9930 6.7552 6.7552 7.6429 7.6429 7.8753 7.8753 k = 0.5000-0.0642 0.5670 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1580 -23.1580 -23.1556 -23.1556 -8.7716 -8.7716 -8.1084 -8.1084 -8.0012 -8.0012 -7.8084 -7.8084 -7.7008 -7.7008 -7.0786 -7.0786 -7.0637 -7.0637 -6.9593 -6.9593 -6.9530 -6.9530 -4.1483 -4.1483 3.0700 3.0700 4.0584 4.0584 4.4231 4.4231 6.0079 6.0079 6.8401 6.8401 7.5674 7.5674 7.8777 7.8777 k = 0.5000-0.0481 0.5784 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1577 -23.1577 -23.1559 -23.1559 -8.7716 -8.7716 -8.1066 -8.1066 -8.0048 -8.0048 -7.8049 -7.8049 -7.7024 -7.7024 -7.0765 -7.0765 -7.0652 -7.0652 -6.9591 -6.9591 -6.9539 -6.9539 -4.1482 -4.1482 3.0737 3.0737 4.0553 4.0553 4.4053 4.4053 6.0200 6.0200 6.9255 6.9255 7.4883 7.4883 7.8791 7.8791 k = 0.5000-0.0321 0.5897 ( 4266 PWs) bands (ev): -24.0368 -24.0368 -23.1574 -23.1574 -23.1562 -23.1562 -8.7716 -8.7716 -8.1052 -8.1052 -8.0074 -8.0074 -7.8023 -7.8023 -7.7036 -7.7036 -7.0745 -7.0745 -7.0667 -7.0667 -6.9589 -6.9589 -6.9547 -6.9547 -4.1481 -4.1481 3.0764 3.0764 4.0533 4.0533 4.3922 4.3922 6.0288 6.0288 7.0092 7.0092 7.4085 7.4085 7.8798 7.8798 k = 0.5000-0.0160 0.6010 ( 4268 PWs) bands (ev): -24.0368 -24.0368 -23.1571 -23.1571 -23.1565 -23.1565 -8.7716 -8.7716 -8.1043 -8.1043 -8.0091 -8.0091 -7.8008 -7.8008 -7.7043 -7.7043 -7.0725 -7.0725 -7.0684 -7.0684 -6.9587 -6.9587 -6.9553 -6.9553 -4.1481 -4.1481 3.0781 3.0781 4.0521 4.0521 4.3841 4.3841 6.0342 6.0342 7.0846 7.0846 7.3352 7.3352 7.8801 7.8801 k = 0.5000 0.0000 0.6124 ( 4284 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1040 -8.1040 -8.0096 -8.0096 -7.8003 -7.8003 -7.7046 -7.7046 -7.0712 -7.0712 -7.0697 -7.0697 -6.9587 -6.9587 -6.9555 -6.9555 -4.1481 -4.1481 3.0787 3.0787 4.0517 4.0517 4.3814 4.3814 6.0360 6.0360 7.1233 7.1233 7.2972 7.2972 7.8802 7.8802 k = 0.5000 0.0000 0.6124 ( 4284 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1040 -8.1040 -8.0096 -8.0096 -7.8003 -7.8003 -7.7046 -7.7046 -7.0712 -7.0712 -7.0697 -7.0697 -6.9587 -6.9587 -6.9555 -6.9555 -4.1481 -4.1481 3.0787 3.0787 4.0517 4.0517 4.3814 4.3814 6.0360 6.0360 7.1233 7.1233 7.2972 7.2972 7.8802 7.8802 k = 0.4904 0.0167 0.6124 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1570 -23.1570 -23.1566 -23.1566 -8.7716 -8.7716 -8.1041 -8.1041 -8.0094 -8.0094 -7.8005 -7.8005 -7.7045 -7.7045 -7.0720 -7.0720 -7.0688 -7.0688 -6.9588 -6.9588 -6.9553 -6.9553 -4.1481 -4.1481 3.0782 3.0782 4.0512 4.0512 4.3830 4.3830 6.0365 6.0365 7.1030 7.1030 7.3177 7.3177 7.8794 7.8794 k = 0.4808 0.0333 0.6124 ( 4273 PWs) bands (ev): -24.0369 -24.0369 -23.1572 -23.1572 -23.1564 -23.1564 -8.7716 -8.7716 -8.1043 -8.1043 -8.0086 -8.0086 -7.8013 -7.8013 -7.7042 -7.7042 -7.0733 -7.0733 -7.0675 -7.0675 -6.9592 -6.9592 -6.9550 -6.9550 -4.1483 -4.1483 3.0771 3.0771 4.0498 4.0498 4.3878 4.3878 6.0381 6.0381 7.0580 7.0580 7.3640 7.3640 7.8776 7.8776 k = 0.4712 0.0500 0.6124 ( 4281 PWs) bands (ev): -24.0369 -24.0369 -23.1574 -23.1574 -23.1562 -23.1562 -8.7716 -8.7716 -8.1046 -8.1046 -8.0074 -8.0074 -7.8026 -7.8026 -7.7037 -7.7037 -7.0746 -7.0746 -7.0661 -7.0661 -6.9597 -6.9597 -6.9546 -6.9546 -4.1484 -4.1484 3.0753 3.0753 4.0476 4.0476 4.3954 4.3954 6.0403 6.0403 7.0053 7.0053 7.4198 7.4198 7.8759 7.8759 k = 0.4615 0.0666 0.6124 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1575 -23.1575 -23.1560 -23.1560 -8.7716 -8.7716 -8.1050 -8.1050 -8.0059 -8.0059 -7.8043 -7.8043 -7.7031 -7.7031 -7.0758 -7.0758 -7.0647 -7.0647 -6.9601 -6.9601 -6.9543 -6.9543 -4.1487 -4.1487 3.0731 3.0731 4.0446 4.0446 4.4052 4.4052 6.0428 6.0428 6.9516 6.9516 7.4791 7.4791 7.8750 7.8750 k = 0.4519 0.0833 0.6124 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1577 -23.1577 -23.1559 -23.1559 -8.7716 -8.7716 -8.1055 -8.1055 -8.0041 -8.0041 -7.8062 -7.8062 -7.7024 -7.7024 -7.0770 -7.0770 -7.0634 -7.0634 -6.9605 -6.9605 -6.9540 -6.9540 -4.1489 -4.1489 3.0707 3.0707 4.0412 4.0412 4.4167 4.4167 6.0454 6.0454 6.9000 6.9000 7.5393 7.5393 7.8752 7.8752 k = 0.4423 0.0999 0.6124 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1578 -23.1578 -23.1557 -23.1557 -8.7716 -8.7716 -8.1060 -8.1060 -8.0021 -8.0021 -7.8084 -7.8084 -7.7016 -7.7016 -7.0781 -7.0781 -7.0622 -7.0622 -6.9608 -6.9608 -6.9538 -6.9538 -4.1492 -4.1492 3.0681 3.0681 4.0376 4.0376 4.4290 4.4290 6.0478 6.0478 6.8519 6.8519 7.5991 7.5991 7.8768 7.8768 k = 0.4327 0.1166 0.6124 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1579 -23.1579 -23.1556 -23.1556 -8.7716 -8.7716 -8.1065 -8.1065 -8.0001 -8.0001 -7.8106 -7.8106 -7.7008 -7.7008 -7.0791 -7.0791 -7.0611 -7.0611 -6.9610 -6.9610 -6.9537 -6.9537 -4.1495 -4.1495 3.0655 3.0655 4.0340 4.0340 4.4416 4.4416 6.0499 6.0499 6.8085 6.8085 7.6572 7.6572 7.8799 7.8799 k = 0.4231 0.1332 0.6124 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1580 -23.1580 -23.1555 -23.1555 -8.7716 -8.7716 -8.1070 -8.1070 -7.9982 -7.9982 -7.8127 -7.8127 -7.7000 -7.7000 -7.0800 -7.0800 -7.0602 -7.0602 -6.9612 -6.9612 -6.9536 -6.9536 -4.1497 -4.1497 3.0631 3.0631 4.0305 4.0305 4.4537 4.4537 6.0515 6.0515 6.7707 6.7707 7.7125 7.7125 7.8842 7.8842 k = 0.4135 0.1499 0.6124 ( 4275 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1074 -8.1074 -7.9965 -7.9965 -7.8146 -7.8146 -7.6993 -7.6993 -7.0807 -7.0807 -7.0593 -7.0593 -6.9614 -6.9614 -6.9535 -6.9535 -4.1499 -4.1499 3.0609 3.0609 4.0275 4.0275 4.4647 4.4647 6.0526 6.0526 6.7391 6.7391 7.7634 7.7634 7.8892 7.8892 k = 0.4038 0.1665 0.6124 ( 4277 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1077 -8.1077 -7.9950 -7.9950 -7.8163 -7.8163 -7.6988 -7.6988 -7.0812 -7.0812 -7.0587 -7.0587 -6.9615 -6.9615 -6.9535 -6.9535 -4.1501 -4.1501 3.0592 3.0592 4.0250 4.0250 4.4739 4.4739 6.0533 6.0533 6.7141 6.7141 7.8076 7.8076 7.8943 7.8943 k = 0.3942 0.1832 0.6124 ( 4273 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1080 -8.1080 -7.9939 -7.9939 -7.8175 -7.8175 -7.6983 -7.6983 -7.0817 -7.0817 -7.0582 -7.0582 -6.9615 -6.9615 -6.9534 -6.9534 -4.1502 -4.1502 3.0578 3.0578 4.0232 4.0232 4.4809 4.4809 6.0536 6.0536 6.6960 6.6960 7.8427 7.8427 7.8987 7.8987 k = 0.3846 0.1999 0.6124 ( 4279 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1081 -8.1081 -7.9932 -7.9932 -7.8183 -7.8183 -7.6981 -7.6981 -7.0819 -7.0819 -7.0579 -7.0579 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0570 3.0570 4.0220 4.0220 4.4852 4.4852 6.0538 6.0538 6.6851 6.6851 7.8656 7.8656 7.9017 7.9017 k = 0.3750 0.2165 0.6124 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.3750 0.2165 0.6124 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.3651 0.2108 0.5963 ( 4284 PWs) bands (ev): -24.0369 -24.0369 -23.1579 -23.1579 -23.1556 -23.1556 -8.7716 -8.7716 -8.1048 -8.1048 -7.9973 -7.9973 -7.8149 -7.8149 -7.7001 -7.7001 -7.0802 -7.0802 -7.0577 -7.0577 -6.9631 -6.9631 -6.9543 -6.9543 -4.1509 -4.1509 3.0590 3.0590 4.0088 4.0088 4.4678 4.4678 6.0941 6.0941 6.7461 6.7461 7.8606 7.8606 7.9072 7.9072 k = 0.3553 0.2051 0.5801 ( 4274 PWs) bands (ev): -24.0370 -24.0370 -23.1576 -23.1576 -23.1559 -23.1559 -8.7716 -8.7716 -8.1014 -8.1014 -8.0011 -8.0011 -7.8118 -7.8118 -7.7021 -7.7021 -7.0784 -7.0784 -7.0574 -7.0574 -6.9652 -6.9652 -6.9548 -6.9548 -4.1515 -4.1515 3.0599 3.0599 3.9972 3.9972 4.4518 4.4518 6.1363 6.1363 6.8068 6.8068 7.8475 7.8475 7.9104 7.9104 k = 0.3454 0.1994 0.5640 ( 4278 PWs) bands (ev): -24.0370 -24.0370 -23.1573 -23.1573 -23.1562 -23.1562 -8.7716 -8.7716 -8.0979 -8.0979 -8.0041 -8.0041 -7.8094 -7.8094 -7.7041 -7.7041 -7.0768 -7.0768 -7.0569 -7.0569 -6.9677 -6.9677 -6.9549 -6.9549 -4.1524 -4.1524 3.0595 3.0595 3.9872 3.9872 4.4386 4.4386 6.1802 6.1802 6.8623 6.8623 7.8353 7.8353 7.9096 7.9096 k = 0.3355 0.1937 0.5479 ( 4277 PWs) bands (ev): -24.0370 -24.0370 -23.1569 -23.1569 -23.1565 -23.1565 -8.7716 -8.7716 -8.0945 -8.0945 -8.0065 -8.0065 -7.8077 -7.8077 -7.7062 -7.7062 -7.0753 -7.0753 -7.0561 -7.0561 -6.9706 -6.9706 -6.9548 -6.9548 -4.1535 -4.1535 3.0577 3.0577 3.9789 3.9789 4.4285 4.4285 6.2254 6.2254 6.9111 6.9111 7.8241 7.8241 7.8966 7.8966 k = 0.3257 0.1880 0.5318 ( 4277 PWs) bands (ev): -24.0371 -24.0371 -23.1568 -23.1568 -23.1565 -23.1565 -8.7716 -8.7716 -8.0912 -8.0912 -8.0080 -8.0080 -7.8066 -7.8066 -7.7082 -7.7082 -7.0739 -7.0739 -7.0550 -7.0550 -6.9738 -6.9738 -6.9544 -6.9544 -4.1549 -4.1549 3.0546 3.0546 3.9722 3.9722 4.4214 4.4214 6.2714 6.2714 6.9518 6.9518 7.8135 7.8135 7.8530 7.8530 k = 0.3158 0.1823 0.5157 ( 4273 PWs) bands (ev): -24.0371 -24.0371 -23.1572 -23.1572 -23.1561 -23.1561 -8.7716 -8.7716 -8.0881 -8.0881 -8.0086 -8.0086 -7.8061 -7.8061 -7.7103 -7.7103 -7.0727 -7.0727 -7.0535 -7.0535 -6.9773 -6.9773 -6.9538 -6.9538 -4.1565 -4.1565 3.0503 3.0503 3.9670 3.9670 4.4175 4.4175 6.3175 6.3175 6.9835 6.9835 7.7826 7.7826 7.8095 7.8095 k = 0.3059 0.1766 0.4996 ( 4273 PWs) bands (ev): -24.0371 -24.0371 -23.1575 -23.1575 -23.1557 -23.1557 -8.7716 -8.7716 -8.0852 -8.0852 -8.0083 -8.0083 -7.8062 -7.8062 -7.7125 -7.7125 -7.0717 -7.0717 -7.0517 -7.0517 -6.9810 -6.9810 -6.9531 -6.9531 -4.1584 -4.1584 3.0450 3.0450 3.9632 3.9632 4.4167 4.4167 6.3627 6.3627 7.0055 7.0055 7.7150 7.7150 7.8005 7.8005 k = 0.2961 0.1709 0.4835 ( 4285 PWs) bands (ev): -24.0372 -24.0372 -23.1579 -23.1579 -23.1553 -23.1553 -8.7716 -8.7716 -8.0827 -8.0827 -8.0070 -8.0070 -7.8067 -7.8067 -7.7148 -7.7148 -7.0709 -7.0709 -7.0496 -7.0496 -6.9850 -6.9850 -6.9522 -6.9522 -4.1606 -4.1606 3.0390 3.0390 3.9605 3.9605 4.4189 4.4189 6.4057 6.4057 7.0184 7.0184 7.6480 7.6480 7.7944 7.7944 k = 0.2862 0.1652 0.4673 ( 4279 PWs) bands (ev): -24.0373 -24.0373 -23.1582 -23.1582 -23.1549 -23.1549 -8.7716 -8.7716 -8.0803 -8.0803 -8.0048 -8.0048 -7.8077 -7.8077 -7.7173 -7.7173 -7.0703 -7.0703 -7.0470 -7.0470 -6.9891 -6.9891 -6.9512 -6.9512 -4.1631 -4.1631 3.0327 3.0327 3.9588 3.9588 4.4239 4.4239 6.4449 6.4449 7.0234 7.0234 7.5845 7.5845 7.7898 7.7898 k = 0.2763 0.1595 0.4512 ( 4283 PWs) bands (ev): -24.0373 -24.0373 -23.1585 -23.1585 -23.1545 -23.1545 -8.7716 -8.7716 -8.0782 -8.0782 -8.0018 -8.0018 -7.8090 -7.8090 -7.7201 -7.7201 -7.0698 -7.0698 -7.0442 -7.0442 -6.9934 -6.9934 -6.9502 -6.9502 -4.1660 -4.1660 3.0263 3.0263 3.9579 3.9579 4.4316 4.4316 6.4778 6.4778 7.0229 7.0229 7.5257 7.5257 7.7864 7.7864 k = 0.2664 0.1538 0.4351 ( 4279 PWs) bands (ev): -24.0374 -24.0374 -23.1589 -23.1589 -23.1541 -23.1541 -8.7716 -8.7716 -8.0763 -8.0763 -7.9980 -7.9980 -7.8106 -7.8106 -7.7231 -7.7231 -7.0695 -7.0695 -7.0410 -7.0410 -6.9978 -6.9978 -6.9490 -6.9490 -4.1692 -4.1692 3.0202 3.0202 3.9575 3.9575 4.4416 4.4416 6.5016 6.5016 7.0199 7.0199 7.4721 7.4721 7.7842 7.7842 k = 0.2566 0.1481 0.4190 ( 4279 PWs) bands (ev): -24.0375 -24.0375 -23.1592 -23.1592 -23.1537 -23.1537 -8.7716 -8.7716 -8.0744 -8.0744 -7.9935 -7.9935 -7.8123 -7.8123 -7.7265 -7.7265 -7.0694 -7.0694 -7.0374 -7.0374 -7.0024 -7.0024 -6.9477 -6.9477 -4.1728 -4.1728 3.0148 3.0148 3.9577 3.9577 4.4535 4.4535 6.5135 6.5135 7.0177 7.0177 7.4242 7.4242 7.7557 7.7557 k = 0.2467 0.1424 0.4029 ( 4291 PWs) bands (ev): -24.0376 -24.0376 -23.1595 -23.1595 -23.1533 -23.1533 -8.7716 -8.7716 -8.0726 -8.0726 -7.9885 -7.9885 -7.8142 -7.8142 -7.7302 -7.7302 -7.0695 -7.0695 -7.0336 -7.0336 -7.0071 -7.0071 -6.9464 -6.9464 -4.1767 -4.1767 3.0103 3.0103 3.9583 3.9583 4.4669 4.4669 6.5108 6.5108 7.0185 7.0185 7.3826 7.3826 7.7030 7.7030 k = 0.2368 0.1367 0.3868 ( 4293 PWs) bands (ev): -24.0377 -24.0377 -23.1599 -23.1599 -23.1529 -23.1529 -8.7717 -8.7717 -8.0706 -8.0706 -7.9830 -7.9830 -7.8162 -7.8162 -7.7343 -7.7343 -7.0697 -7.0697 -7.0294 -7.0294 -7.0119 -7.0119 -6.9451 -6.9451 -4.1809 -4.1809 3.0071 3.0071 3.9595 3.9595 4.4813 4.4813 6.4927 6.4927 7.0230 7.0230 7.3477 7.3477 7.6486 7.6486 k = 0.2270 0.1310 0.3706 ( 4301 PWs) bands (ev): -24.0378 -24.0378 -23.1602 -23.1602 -23.1524 -23.1524 -8.7717 -8.7717 -8.0685 -8.0685 -7.9773 -7.9773 -7.8182 -7.8182 -7.7388 -7.7388 -7.0700 -7.0700 -7.0250 -7.0250 -7.0167 -7.0167 -6.9437 -6.9437 -4.1856 -4.1856 3.0053 3.0053 3.9613 3.9613 4.4962 4.4962 6.4600 6.4600 7.0298 7.0298 7.3198 7.3198 7.5926 7.5926 k = 0.2171 0.1253 0.3545 ( 4289 PWs) bands (ev): -24.0379 -24.0379 -23.1605 -23.1605 -23.1520 -23.1520 -8.7717 -8.7717 -8.0662 -8.0662 -7.9713 -7.9713 -7.8201 -7.8201 -7.7437 -7.7437 -7.0706 -7.0706 -7.0221 -7.0221 -7.0197 -7.0197 -6.9423 -6.9423 -4.1905 -4.1905 3.0053 3.0053 3.9636 3.9636 4.5113 4.5113 6.4144 6.4144 7.0362 7.0362 7.2992 7.2992 7.5355 7.5355 k = 0.2072 0.1196 0.3384 ( 4285 PWs) bands (ev): -24.0380 -24.0380 -23.1608 -23.1608 -23.1516 -23.1516 -8.7717 -8.7717 -8.0637 -8.0637 -7.9652 -7.9652 -7.8220 -7.8220 -7.7490 -7.7490 -7.0713 -7.0713 -7.0267 -7.0267 -7.0149 -7.0149 -6.9408 -6.9408 -4.1958 -4.1958 3.0070 3.0070 3.9668 3.9668 4.5260 4.5260 6.3583 6.3583 7.0396 7.0396 7.2858 7.2858 7.4774 7.4774 k = 0.1974 0.1140 0.3223 ( 4281 PWs) bands (ev): -24.0381 -24.0381 -23.1611 -23.1611 -23.1512 -23.1512 -8.7717 -8.7717 -8.0608 -8.0608 -7.9592 -7.9592 -7.8236 -7.8236 -7.7547 -7.7547 -7.0722 -7.0722 -7.0317 -7.0317 -7.0096 -7.0096 -6.9393 -6.9393 -4.2014 -4.2014 3.0108 3.0108 3.9708 3.9708 4.5402 4.5402 6.2936 6.2936 7.0379 7.0379 7.2796 7.2796 7.4189 7.4189 k = 0.1875 0.1083 0.3062 ( 4297 PWs) bands (ev): -24.0382 -24.0382 -23.1614 -23.1614 -23.1508 -23.1508 -8.7717 -8.7717 -8.0577 -8.0577 -7.9532 -7.9532 -7.8252 -7.8252 -7.7607 -7.7607 -7.0733 -7.0733 -7.0366 -7.0366 -7.0040 -7.0040 -6.9379 -6.9379 -4.2072 -4.2072 3.0166 3.0166 3.9758 3.9758 4.5534 4.5534 6.2219 6.2219 7.0300 7.0300 7.2798 7.2798 7.3609 7.3609 k = 0.1776 0.1026 0.2901 ( 4287 PWs) bands (ev): -24.0383 -24.0383 -23.1616 -23.1616 -23.1504 -23.1504 -8.7717 -8.7717 -8.0541 -8.0541 -7.9474 -7.9474 -7.8264 -7.8264 -7.7672 -7.7672 -7.0744 -7.0744 -7.0416 -7.0416 -6.9983 -6.9983 -6.9365 -6.9365 -4.2133 -4.2133 3.0244 3.0244 3.9820 3.9820 4.5656 4.5656 6.1445 6.1445 7.0155 7.0155 7.2786 7.2786 7.3115 7.3115 k = 0.1678 0.0969 0.2740 ( 4293 PWs) bands (ev): -24.0384 -24.0384 -23.1619 -23.1619 -23.1501 -23.1501 -8.7718 -8.7718 -8.0503 -8.0503 -7.9418 -7.9418 -7.8274 -7.8274 -7.7739 -7.7739 -7.0758 -7.0758 -7.0465 -7.0465 -6.9923 -6.9923 -6.9350 -6.9350 -4.2195 -4.2195 3.0343 3.0343 3.9895 3.9895 4.5766 4.5766 6.0625 6.0625 6.9951 6.9951 7.2352 7.2352 7.3116 7.3116 k = 0.1579 0.0912 0.2578 ( 4301 PWs) bands (ev): -24.0385 -24.0385 -23.1621 -23.1621 -23.1497 -23.1497 -8.7718 -8.7718 -8.0461 -8.0461 -7.9366 -7.9366 -7.8281 -7.8281 -7.7810 -7.7810 -7.0772 -7.0772 -7.0512 -7.0512 -6.9863 -6.9863 -6.9336 -6.9336 -4.2260 -4.2260 3.0462 3.0462 3.9985 3.9985 4.5864 4.5864 5.9768 5.9768 6.9698 6.9698 7.1785 7.1785 7.3324 7.3324 k = 0.1480 0.0855 0.2417 ( 4297 PWs) bands (ev): -24.0386 -24.0386 -23.1623 -23.1623 -23.1494 -23.1494 -8.7718 -8.7718 -8.0415 -8.0415 -7.9318 -7.9318 -7.8285 -7.8285 -7.7882 -7.7882 -7.0787 -7.0787 -7.0559 -7.0559 -6.9802 -6.9802 -6.9322 -6.9322 -4.2325 -4.2325 3.0600 3.0600 4.0092 4.0092 4.5950 4.5950 5.8880 5.8880 6.9408 6.9408 7.1216 7.1216 7.3605 7.3605 k = 0.1382 0.0798 0.2256 ( 4303 PWs) bands (ev): -24.0387 -24.0387 -23.1625 -23.1625 -23.1491 -23.1491 -8.7718 -8.7718 -8.0365 -8.0365 -7.9275 -7.9275 -7.8288 -7.8288 -7.7956 -7.7956 -7.0803 -7.0803 -7.0604 -7.0604 -6.9741 -6.9741 -6.9309 -6.9309 -4.2390 -4.2390 3.0753 3.0753 4.0218 4.0218 4.6025 4.6025 5.7969 5.7969 6.9094 6.9094 7.0657 7.0657 7.3943 7.3943 k = 0.1283 0.0741 0.2095 ( 4295 PWs) bands (ev): -24.0388 -24.0388 -23.1627 -23.1627 -23.1487 -23.1487 -8.7718 -8.7718 -8.0312 -8.0312 -7.9236 -7.9236 -7.8291 -7.8291 -7.8028 -7.8028 -7.0819 -7.0819 -7.0648 -7.0648 -6.9681 -6.9681 -6.9296 -6.9296 -4.2455 -4.2455 3.0921 3.0921 4.0365 4.0365 4.6090 4.6090 5.7041 5.7041 6.8769 6.8769 7.0115 7.0115 7.4328 7.4328 k = 0.1184 0.0684 0.1934 ( 4295 PWs) bands (ev): -24.0389 -24.0389 -23.1629 -23.1629 -23.1485 -23.1485 -8.7718 -8.7718 -8.0255 -8.0255 -7.9202 -7.9202 -7.8298 -7.8298 -7.8095 -7.8095 -7.0836 -7.0836 -7.0690 -7.0690 -6.9621 -6.9621 -6.9284 -6.9284 -4.2519 -4.2519 3.1101 3.1101 4.0537 4.0537 4.6146 4.6146 5.6102 5.6102 6.8441 6.8441 6.9593 6.9593 7.4750 7.4750 k = 0.1086 0.0627 0.1773 ( 4295 PWs) bands (ev): -24.0390 -24.0390 -23.1631 -23.1631 -23.1482 -23.1482 -8.7718 -8.7718 -8.0195 -8.0195 -7.9173 -7.9173 -7.8321 -7.8321 -7.8145 -7.8145 -7.0852 -7.0852 -7.0730 -7.0730 -6.9564 -6.9564 -6.9273 -6.9273 -4.2581 -4.2581 3.1288 3.1288 4.0735 4.0735 4.6194 4.6194 5.5157 5.5157 6.8120 6.8120 6.9097 6.9097 7.5198 7.5198 k = 0.0987 0.0570 0.1612 ( 4297 PWs) bands (ev): -24.0391 -24.0391 -23.1632 -23.1632 -23.1479 -23.1479 -8.7718 -8.7718 -8.0132 -8.0132 -7.9149 -7.9149 -7.8370 -7.8370 -7.8167 -7.8167 -7.0868 -7.0868 -7.0767 -7.0767 -6.9509 -6.9509 -6.9262 -6.9262 -4.2641 -4.2641 3.1479 3.1479 4.0964 4.0964 4.6236 4.6236 5.4211 5.4211 6.7812 6.7812 6.8629 6.8629 7.5660 7.5660 k = 0.0888 0.0513 0.1450 ( 4297 PWs) bands (ev): -24.0392 -24.0392 -23.1633 -23.1633 -23.1477 -23.1477 -8.7718 -8.7718 -8.0066 -8.0066 -7.9130 -7.9130 -7.8440 -7.8440 -7.8169 -7.8169 -7.0883 -7.0883 -7.0801 -7.0801 -6.9457 -6.9457 -6.9252 -6.9252 -4.2698 -4.2698 3.1669 3.1669 4.1226 4.1226 4.6272 4.6272 5.3271 5.3271 6.7523 6.7523 6.8193 6.8193 7.6125 7.6125 k = 0.0789 0.0456 0.1289 ( 4305 PWs) bands (ev): -24.0393 -24.0393 -23.1635 -23.1635 -23.1475 -23.1475 -8.7719 -8.7719 -7.9997 -7.9997 -7.9114 -7.9114 -7.8520 -7.8520 -7.8160 -7.8160 -7.0898 -7.0898 -7.0833 -7.0833 -6.9408 -6.9408 -6.9244 -6.9244 -4.2751 -4.2751 3.1854 3.1854 4.1524 4.1524 4.6304 4.6304 5.2341 5.2341 6.7255 6.7255 6.7793 6.7793 7.6577 7.6577 k = 0.0691 0.0399 0.1128 ( 4303 PWs) bands (ev): -24.0394 -24.0394 -23.1636 -23.1636 -23.1473 -23.1473 -8.7718 -8.7718 -7.9926 -7.9926 -7.9101 -7.9101 -7.8604 -7.8604 -7.8147 -7.8147 -7.0911 -7.0911 -7.0862 -7.0862 -6.9364 -6.9364 -6.9235 -6.9235 -4.2800 -4.2800 3.2030 3.2030 4.1861 4.1861 4.6332 4.6332 5.1426 5.1426 6.7014 6.7014 6.7431 6.7431 7.7000 7.7000 k = 0.0592 0.0342 0.0967 ( 4299 PWs) bands (ev): -24.0395 -24.0395 -23.1636 -23.1636 -23.1472 -23.1472 -8.7718 -8.7718 -7.9854 -7.9854 -7.9091 -7.9091 -7.8690 -7.8690 -7.8133 -7.8133 -7.0923 -7.0923 -7.0887 -7.0887 -6.9324 -6.9324 -6.9228 -6.9228 -4.2844 -4.2844 3.2193 3.2193 4.2239 4.2239 4.6356 4.6356 5.0531 5.0531 6.6800 6.6800 6.7112 6.7112 7.7375 7.7375 k = 0.0493 0.0285 0.0806 ( 4299 PWs) bands (ev): -24.0395 -24.0395 -23.1637 -23.1637 -23.1471 -23.1471 -8.7718 -8.7718 -7.9781 -7.9781 -7.9084 -7.9084 -7.8775 -7.8775 -7.8119 -7.8119 -7.0934 -7.0934 -7.0909 -7.0909 -6.9290 -6.9290 -6.9222 -6.9222 -4.2882 -4.2882 3.2337 3.2337 4.2658 4.2658 4.6377 4.6377 4.9663 4.9663 6.6617 6.6617 6.6836 6.6836 7.7681 7.7681 k = 0.0395 0.0228 0.0645 ( 4285 PWs) bands (ev): -24.0395 -24.0395 -23.1638 -23.1638 -23.1469 -23.1469 -8.7718 -8.7718 -7.9708 -7.9708 -7.9079 -7.9079 -7.8857 -7.8857 -7.8107 -7.8107 -7.0942 -7.0942 -7.0926 -7.0926 -6.9261 -6.9261 -6.9217 -6.9217 -4.2914 -4.2914 3.2460 3.2460 4.3118 4.3118 4.6394 4.6394 4.8829 4.8829 6.6466 6.6466 6.6607 6.6607 7.7903 7.7903 k = 0.0296 0.0171 0.0483 ( 4281 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9638 -7.9638 -7.9075 -7.9075 -7.8934 -7.8934 -7.8096 -7.8096 -7.0949 -7.0949 -7.0940 -7.0940 -6.9238 -6.9238 -6.9213 -6.9213 -4.2939 -4.2939 3.2559 3.2559 4.3612 4.3612 4.6408 4.6408 4.8038 4.8038 6.6347 6.6347 6.6427 6.6427 7.8045 7.8045 k = 0.0197 0.0114 0.0322 ( 4281 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9576 -7.9576 -7.9072 -7.9072 -7.9002 -7.9002 -7.8088 -7.8088 -7.0954 -7.0954 -7.0950 -7.0950 -6.9221 -6.9221 -6.9210 -6.9210 -4.2957 -4.2957 3.2631 3.2631 4.4125 4.4125 4.6418 4.6418 4.7311 4.7311 6.6261 6.6261 6.6297 6.6297 7.8125 7.8125 k = 0.0099 0.0057 0.0161 ( 4281 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9530 -7.9530 -7.9071 -7.9071 -7.9051 -7.9051 -7.8083 -7.8083 -7.0958 -7.0958 -7.0957 -7.0957 -6.9211 -6.9211 -6.9209 -6.9209 -4.2969 -4.2969 3.2675 3.2675 4.4600 4.4600 4.6424 4.6424 4.6706 4.6706 6.6209 6.6209 6.6218 6.6218 7.8164 7.8164 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9513 -7.9513 -7.9070 -7.9070 -7.9070 -7.9070 -7.8082 -7.8082 -7.0959 -7.0959 -7.0959 -7.0959 -6.9208 -6.9208 -6.9208 -6.9208 -4.2972 -4.2972 3.2690 3.2690 4.4838 4.4838 4.6426 4.6426 4.6426 4.6426 6.6192 6.6192 6.6192 6.6192 7.8176 7.8176 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9513 -7.9513 -7.9070 -7.9070 -7.9070 -7.9070 -7.8082 -7.8082 -7.0959 -7.0959 -7.0959 -7.0959 -6.9208 -6.9208 -6.9208 -6.9208 -4.2972 -4.2972 3.2690 3.2690 4.4838 4.4838 4.6426 4.6426 4.6426 4.6426 6.6192 6.6192 6.6192 6.6192 7.8176 7.8176 k = 0.0161 0.0093 0.0066 ( 4282 PWs) bands (ev): -24.0396 -24.0396 -23.1639 -23.1639 -23.1467 -23.1467 -8.7718 -8.7718 -7.9530 -7.9530 -7.9071 -7.9071 -7.9051 -7.9051 -7.8083 -7.8083 -7.0957 -7.0957 -7.0957 -7.0957 -6.9211 -6.9211 -6.9209 -6.9209 -4.2969 -4.2969 3.2675 3.2675 4.4600 4.4600 4.6422 4.6422 4.6708 4.6708 6.6213 6.6213 6.6215 6.6215 7.8165 7.8165 k = 0.0323 0.0186 0.0132 ( 4282 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9576 -7.9576 -7.9073 -7.9073 -7.9002 -7.9002 -7.8088 -7.8088 -7.0953 -7.0953 -7.0951 -7.0951 -6.9221 -6.9221 -6.9211 -6.9211 -4.2957 -4.2957 3.2631 3.2631 4.4125 4.4125 4.6411 4.6411 4.7318 4.7318 6.6274 6.6274 6.6285 6.6285 7.8127 7.8127 k = 0.0484 0.0279 0.0198 ( 4282 PWs) bands (ev): -24.0396 -24.0396 -23.1638 -23.1638 -23.1468 -23.1468 -8.7718 -8.7718 -7.9638 -7.9638 -7.9076 -7.9076 -7.8934 -7.8934 -7.8096 -7.8096 -7.0947 -7.0947 -7.0943 -7.0943 -6.9237 -6.9237 -6.9215 -6.9215 -4.2939 -4.2939 3.2559 3.2559 4.3613 4.3613 4.6394 4.6394 4.8051 4.8051 6.6375 6.6375 6.6399 6.6399 7.8053 7.8053 k = 0.0645 0.0372 0.0263 ( 4288 PWs) bands (ev): -24.0395 -24.0395 -23.1638 -23.1638 -23.1469 -23.1469 -8.7718 -8.7718 -7.9707 -7.9707 -7.9080 -7.9080 -7.8857 -7.8857 -7.8106 -7.8106 -7.0938 -7.0938 -7.0931 -7.0931 -6.9258 -6.9258 -6.9220 -6.9220 -4.2914 -4.2914 3.2461 3.2461 4.3120 4.3120 4.6370 4.6370 4.8852 4.8852 6.6516 6.6516 6.6558 6.6558 7.7929 7.7929 k = 0.0806 0.0466 0.0329 ( 4294 PWs) bands (ev): -24.0395 -24.0395 -23.1637 -23.1637 -23.1471 -23.1471 -8.7718 -8.7718 -7.9779 -7.9779 -7.9085 -7.9085 -7.8777 -7.8777 -7.8117 -7.8117 -7.0927 -7.0927 -7.0916 -7.0916 -6.9286 -6.9286 -6.9226 -6.9226 -4.2882 -4.2882 3.2338 3.2338 4.2660 4.2660 4.6340 4.6340 4.9698 4.9698 6.6696 6.6696 6.6761 6.6761 7.7738 7.7738 k = 0.0968 0.0559 0.0395 ( 4309 PWs) bands (ev): -24.0395 -24.0395 -23.1636 -23.1636 -23.1472 -23.1472 -8.7719 -8.7719 -7.9852 -7.9852 -7.9091 -7.9091 -7.8696 -7.8696 -7.8129 -7.8129 -7.0913 -7.0913 -7.0897 -7.0897 -6.9318 -6.9318 -6.9234 -6.9234 -4.2844 -4.2844 3.2195 3.2195 4.2240 4.2240 4.6305 4.6305 5.0580 5.0580 6.6914 6.6914 6.7004 6.7004 7.7477 7.7477 k = 0.1129 0.0652 0.0461 ( 4303 PWs) bands (ev): -24.0394 -24.0394 -23.1636 -23.1636 -23.1474 -23.1474 -8.7718 -8.7718 -7.9923 -7.9923 -7.9098 -7.9098 -7.8620 -7.8620 -7.8137 -7.8137 -7.0897 -7.0897 -7.0876 -7.0876 -6.9356 -6.9356 -6.9243 -6.9243 -4.2800 -4.2800 3.2035 3.2035 4.1859 4.1859 4.6266 4.6266 5.1490 5.1490 6.7167 6.7167 6.7288 6.7288 7.7157 7.7157 k = 0.1290 0.0745 0.0527 ( 4300 PWs) bands (ev): -24.0393 -24.0393 -23.1635 -23.1635 -23.1475 -23.1475 -8.7718 -8.7718 -7.9993 -7.9993 -7.9107 -7.9107 -7.8554 -7.8554 -7.8137 -7.8137 -7.0879 -7.0879 -7.0852 -7.0852 -6.9398 -6.9398 -6.9254 -6.9254 -4.2751 -4.2751 3.1860 3.1860 4.1518 4.1518 4.6223 4.6223 5.2421 5.2421 6.7456 6.7456 6.7609 6.7609 7.6798 7.6798 k = 0.1452 0.0838 0.0593 ( 4300 PWs) bands (ev): -24.0392 -24.0392 -23.1633 -23.1633 -23.1477 -23.1477 -8.7718 -8.7718 -8.0060 -8.0060 -7.9116 -7.9116 -7.8506 -7.8506 -7.8122 -7.8122 -7.0859 -7.0859 -7.0827 -7.0827 -6.9444 -6.9444 -6.9266 -6.9266 -4.2698 -4.2698 3.1676 3.1676 4.1215 4.1215 4.6178 4.6178 5.3367 5.3367 6.7777 6.7777 6.7966 6.7966 7.6422 7.6422 k = 0.1613 0.0931 0.0658 ( 4297 PWs) bands (ev): -24.0391 -24.0391 -23.1632 -23.1632 -23.1480 -23.1480 -8.7718 -8.7718 -8.0126 -8.0126 -7.9125 -7.9125 -7.8481 -7.8481 -7.8087 -7.8087 -7.0837 -7.0837 -7.0800 -7.0800 -6.9492 -6.9492 -6.9279 -6.9279 -4.2641 -4.2641 3.1486 3.1486 4.0946 4.0946 4.6131 4.6131 5.4320 5.4320 6.8129 6.8129 6.8355 6.8355 7.6049 7.6049 k = 0.1774 0.1024 0.0724 ( 4303 PWs) bands (ev): -24.0391 -24.0391 -23.1630 -23.1630 -23.1482 -23.1482 -8.7718 -8.7718 -8.0188 -8.0188 -7.9135 -7.9135 -7.8478 -7.8478 -7.8031 -7.8031 -7.0813 -7.0813 -7.0771 -7.0771 -6.9544 -6.9544 -6.9293 -6.9293 -4.2582 -4.2582 3.1293 3.1293 4.0708 4.0708 4.6083 4.6083 5.5274 5.5274 6.8509 6.8509 6.8773 6.8773 7.5697 7.5697 k = 0.1935 0.1117 0.0790 ( 4291 PWs) bands (ev): -24.0389 -24.0389 -23.1629 -23.1629 -23.1485 -23.1485 -8.7718 -8.7718 -8.0247 -8.0247 -7.9146 -7.9146 -7.8492 -7.8492 -7.7962 -7.7962 -7.0788 -7.0788 -7.0742 -7.0742 -6.9597 -6.9597 -6.9308 -6.9308 -4.2520 -4.2520 3.1101 3.1101 4.0500 4.0500 4.6035 4.6035 5.6218 5.6218 6.8914 6.8914 6.9219 6.9219 7.5383 7.5383 k = 0.2097 0.1211 0.0856 ( 4306 PWs) bands (ev): -24.0389 -24.0389 -23.1627 -23.1627 -23.1488 -23.1488 -8.7718 -8.7718 -8.0304 -8.0304 -7.9157 -7.9157 -7.8518 -7.8518 -7.7885 -7.7885 -7.0761 -7.0761 -7.0712 -7.0712 -6.9652 -6.9652 -6.9324 -6.9324 -4.2456 -4.2456 3.0912 3.0912 4.0317 4.0317 4.5988 4.5988 5.7145 5.7145 6.9342 6.9342 6.9688 6.9688 7.5125 7.5125 k = 0.2258 0.1304 0.0922 ( 4294 PWs) bands (ev): -24.0387 -24.0387 -23.1625 -23.1625 -23.1491 -23.1491 -8.7718 -8.7718 -8.0357 -8.0357 -7.9168 -7.9168 -7.8549 -7.8549 -7.7804 -7.7804 -7.0733 -7.0733 -7.0681 -7.0681 -6.9708 -6.9708 -6.9342 -6.9342 -4.2391 -4.2391 3.0730 3.0730 4.0158 4.0158 4.5942 4.5942 5.8044 5.8044 6.9788 6.9788 7.0178 7.0178 7.4940 7.4940 k = 0.2419 0.1397 0.0988 ( 4302 PWs) bands (ev): -24.0387 -24.0387 -23.1622 -23.1622 -23.1495 -23.1495 -8.7718 -8.7718 -8.0407 -8.0407 -7.9179 -7.9179 -7.8585 -7.8585 -7.7722 -7.7722 -7.0705 -7.0705 -7.0651 -7.0651 -6.9763 -6.9763 -6.9360 -6.9360 -4.2327 -4.2327 3.0555 3.0555 4.0019 4.0019 4.5897 4.5897 5.8904 5.8904 7.0250 7.0250 7.0685 7.0685 7.4843 7.4843 k = 0.2581 0.1490 0.1054 ( 4284 PWs) bands (ev): -24.0385 -24.0385 -23.1620 -23.1620 -23.1498 -23.1498 -8.7718 -8.7718 -8.0453 -8.0453 -7.9191 -7.9191 -7.8623 -7.8623 -7.7641 -7.7641 -7.0675 -7.0675 -7.0621 -7.0621 -6.9819 -6.9819 -6.9378 -6.9378 -4.2262 -4.2262 3.0390 3.0390 3.9898 3.9898 4.5854 4.5854 5.9713 5.9713 7.0723 7.0723 7.1205 7.1205 7.4850 7.4850 k = 0.2742 0.1583 0.1119 ( 4281 PWs) bands (ev): -24.0384 -24.0384 -23.1617 -23.1617 -23.1502 -23.1502 -8.7718 -8.7718 -8.0496 -8.0496 -7.9202 -7.9202 -7.8662 -7.8662 -7.7561 -7.7561 -7.0645 -7.0645 -7.0592 -7.0592 -6.9873 -6.9873 -6.9398 -6.9398 -4.2199 -4.2199 3.0236 3.0236 3.9794 3.9794 4.5814 4.5814 6.0464 6.0464 7.1203 7.1203 7.1734 7.1734 7.4972 7.4972 k = 0.2903 0.1676 0.1185 ( 4281 PWs) bands (ev): -24.0383 -24.0383 -23.1614 -23.1614 -23.1506 -23.1506 -8.7718 -8.7718 -8.0536 -8.0536 -7.9213 -7.9213 -7.8701 -7.8701 -7.7484 -7.7484 -7.0615 -7.0615 -7.0564 -7.0564 -6.9926 -6.9926 -6.9418 -6.9418 -4.2138 -4.2138 3.0092 3.0092 3.9703 3.9703 4.5777 4.5777 6.1147 6.1147 7.1687 7.1687 7.2270 7.2270 7.5214 7.5214 k = 0.3065 0.1769 0.1251 ( 4278 PWs) bands (ev): -24.0382 -24.0382 -23.1612 -23.1612 -23.1509 -23.1509 -8.7717 -8.7717 -8.0573 -8.0573 -7.9223 -7.9223 -7.8740 -7.8740 -7.7410 -7.7410 -7.0585 -7.0585 -7.0537 -7.0537 -6.9978 -6.9978 -6.9438 -6.9438 -4.2079 -4.2079 2.9960 2.9960 3.9626 3.9626 4.5743 4.5743 6.1760 6.1760 7.2174 7.2174 7.2807 7.2807 7.5571 7.5571 k = 0.3226 0.1862 0.1317 ( 4272 PWs) bands (ev): -24.0381 -24.0381 -23.1608 -23.1608 -23.1514 -23.1514 -8.7717 -8.7717 -8.0607 -8.0607 -7.9234 -7.9234 -7.8777 -7.8777 -7.7340 -7.7340 -7.0555 -7.0555 -7.0512 -7.0512 -7.0026 -7.0026 -6.9458 -6.9458 -4.2023 -4.2023 2.9840 2.9840 3.9559 3.9559 4.5711 4.5711 6.2303 6.2303 7.2662 7.2662 7.3341 7.3341 7.6024 7.6024 k = 0.3387 0.1956 0.1383 ( 4272 PWs) bands (ev): -24.0380 -24.0380 -23.1605 -23.1605 -23.1518 -23.1518 -8.7717 -8.7717 -8.0638 -8.0638 -7.9243 -7.9243 -7.8813 -7.8813 -7.7274 -7.7274 -7.0526 -7.0526 -7.0489 -7.0489 -7.0072 -7.0072 -6.9478 -6.9478 -4.1970 -4.1970 2.9732 2.9732 3.9502 3.9502 4.5683 4.5683 6.2782 6.2782 7.3149 7.3149 7.3867 7.3867 7.6514 7.6514 k = 0.3548 0.2049 0.1449 ( 4275 PWs) bands (ev): -24.0379 -24.0379 -23.1602 -23.1602 -23.1522 -23.1522 -8.7717 -8.7717 -8.0666 -8.0666 -7.9252 -7.9252 -7.8847 -7.8847 -7.7213 -7.7213 -7.0497 -7.0497 -7.0468 -7.0468 -7.0114 -7.0114 -6.9498 -6.9498 -4.1920 -4.1920 2.9635 2.9635 3.9454 3.9454 4.5657 4.5657 6.3205 6.3205 7.3631 7.3631 7.4381 7.4381 7.6847 7.6847 k = 0.3710 0.2142 0.1514 ( 4287 PWs) bands (ev): -24.0379 -24.0379 -23.1598 -23.1598 -23.1527 -23.1527 -8.7717 -8.7717 -8.0691 -8.0691 -7.9261 -7.9261 -7.8879 -7.8879 -7.7157 -7.7157 -7.0470 -7.0470 -7.0449 -7.0449 -7.0153 -7.0153 -6.9517 -6.9517 -4.1875 -4.1875 2.9549 2.9549 3.9413 3.9413 4.5635 4.5635 6.3582 6.3582 7.4103 7.4103 7.4878 7.4878 7.6648 7.6648 k = 0.3871 0.2235 0.1580 ( 4296 PWs) bands (ev): -24.0378 -24.0378 -23.1594 -23.1594 -23.1532 -23.1532 -8.7717 -8.7717 -8.0713 -8.0713 -7.9269 -7.9269 -7.8907 -7.8907 -7.7106 -7.7106 -7.0445 -7.0445 -7.0432 -7.0432 -7.0188 -7.0188 -6.9536 -6.9536 -4.1834 -4.1834 2.9474 2.9474 3.9379 3.9379 4.5615 4.5615 6.3922 6.3922 7.4555 7.4555 7.5351 7.5351 7.6073 7.6073 k = 0.4032 0.2328 0.1646 ( 4305 PWs) bands (ev): -24.0378 -24.0378 -23.1591 -23.1591 -23.1536 -23.1536 -8.7717 -8.7717 -8.0732 -8.0732 -7.9275 -7.9275 -7.8933 -7.8933 -7.7062 -7.7062 -7.0421 -7.0421 -7.0418 -7.0418 -7.0219 -7.0219 -6.9553 -6.9553 -4.1799 -4.1799 2.9410 2.9410 3.9351 3.9351 4.5599 4.5599 6.4232 6.4232 7.4948 7.4948 7.5463 7.5463 7.5795 7.5795 k = 0.4194 0.2421 0.1712 ( 4293 PWs) bands (ev): -24.0377 -24.0377 -23.1587 -23.1587 -23.1541 -23.1541 -8.7717 -8.7717 -8.0747 -8.0747 -7.9281 -7.9281 -7.8955 -7.8955 -7.7024 -7.7024 -7.0406 -7.0406 -7.0400 -7.0400 -7.0244 -7.0244 -6.9569 -6.9569 -4.1768 -4.1768 2.9356 2.9356 3.9328 3.9328 4.5585 4.5585 6.4514 6.4514 7.4730 7.4730 7.5462 7.5462 7.6202 7.6202 k = 0.4355 0.2514 0.1778 ( 4287 PWs) bands (ev): -24.0376 -24.0376 -23.1583 -23.1583 -23.1545 -23.1545 -8.7717 -8.7717 -8.0761 -8.0761 -7.9286 -7.9286 -7.8973 -7.8973 -7.6992 -7.6992 -7.0397 -7.0397 -7.0382 -7.0382 -7.0265 -7.0265 -6.9582 -6.9582 -4.1742 -4.1742 2.9313 2.9313 3.9310 3.9310 4.5574 4.5574 6.4766 6.4766 7.4194 7.4194 7.5805 7.5805 7.6563 7.6563 k = 0.4516 0.2607 0.1844 ( 4287 PWs) bands (ev): -24.0376 -24.0376 -23.1578 -23.1578 -23.1550 -23.1550 -8.7717 -8.7717 -8.0771 -8.0771 -7.9289 -7.9289 -7.8987 -7.8987 -7.6967 -7.6967 -7.0391 -7.0391 -7.0367 -7.0367 -7.0280 -7.0280 -6.9593 -6.9593 -4.1722 -4.1722 2.9279 2.9279 3.9296 3.9296 4.5565 4.5565 6.4981 6.4981 7.3732 7.3732 7.6114 7.6114 7.6868 7.6868 k = 0.4677 0.2701 0.1910 ( 4299 PWs) bands (ev): -24.0376 -24.0376 -23.1574 -23.1574 -23.1554 -23.1554 -8.7717 -8.7717 -8.0778 -8.0778 -7.9292 -7.9292 -7.8998 -7.8998 -7.6949 -7.6949 -7.0388 -7.0388 -7.0357 -7.0357 -7.0291 -7.0291 -6.9602 -6.9602 -4.1708 -4.1708 2.9255 2.9255 3.9286 3.9286 4.5559 4.5559 6.5149 6.5149 7.3380 7.3380 7.6358 7.6358 7.7102 7.7102 k = 0.4839 0.2794 0.1975 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1571 -23.1571 -23.1558 -23.1558 -8.7718 -8.7718 -8.0782 -8.0782 -7.9294 -7.9294 -7.9004 -7.9004 -7.6939 -7.6939 -7.0386 -7.0386 -7.0350 -7.0350 -7.0297 -7.0297 -6.9607 -6.9607 -4.1699 -4.1699 2.9241 2.9241 3.9281 3.9281 4.5555 4.5555 6.5256 6.5256 7.3159 7.3159 7.6516 7.6516 7.7252 7.7252 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9295 -7.9295 -7.9006 -7.9006 -7.6935 -7.6935 -7.0385 -7.0385 -7.0348 -7.0348 -7.0299 -7.0299 -6.9608 -6.9608 -4.1696 -4.1696 2.9236 2.9236 3.9279 3.9279 4.5554 4.5554 6.5294 6.5294 7.3083 7.3083 7.6572 7.6572 7.7304 7.7304 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9295 -7.9295 -7.9006 -7.9006 -7.6935 -7.6935 -7.0385 -7.0385 -7.0348 -7.0348 -7.0299 -7.0299 -6.9608 -6.9608 -4.1696 -4.1696 2.9236 2.9236 3.9279 3.9279 4.5554 4.5554 6.5294 6.5294 7.3083 7.3083 7.6572 7.6572 7.7304 7.7304 k = 0.5057 0.2723 0.2134 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9316 -7.9316 -7.8984 -7.8984 -7.6936 -7.6936 -7.0387 -7.0387 -7.0366 -7.0366 -7.0280 -7.0280 -6.9608 -6.9608 -4.1695 -4.1695 2.9243 2.9243 3.9280 3.9280 4.5543 4.5543 6.5323 6.5323 7.2917 7.2917 7.6644 7.6644 7.7362 7.7362 k = 0.5114 0.2559 0.2227 ( 4300 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0785 -8.0785 -7.9368 -7.9368 -7.8930 -7.8930 -7.6939 -7.6939 -7.0397 -7.0397 -7.0390 -7.0390 -7.0246 -7.0246 -6.9606 -6.9606 -4.1693 -4.1693 2.9266 2.9266 3.9285 3.9285 4.5512 4.5512 6.5412 6.5412 7.2481 7.2481 7.6761 7.6761 7.7557 7.7557 k = 0.5170 0.2395 0.2320 ( 4300 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0786 -8.0786 -7.9432 -7.9432 -7.8862 -7.8862 -7.6945 -7.6945 -7.0428 -7.0428 -7.0396 -7.0396 -7.0210 -7.0210 -6.9604 -6.9604 -4.1689 -4.1689 2.9302 2.9302 3.9292 3.9292 4.5461 4.5461 6.5556 6.5556 7.1887 7.1887 7.6822 7.6822 7.7836 7.7836 k = 0.5227 0.2231 0.2412 ( 4296 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0788 -8.0788 -7.9500 -7.9500 -7.8789 -7.8789 -7.6952 -7.6952 -7.0458 -7.0458 -7.0403 -7.0403 -7.0172 -7.0172 -6.9600 -6.9600 -4.1684 -4.1684 2.9352 2.9352 3.9303 3.9303 4.5392 4.5392 6.5753 6.5753 7.1212 7.1212 7.6838 7.6838 7.8066 7.8066 k = 0.5284 0.2067 0.2505 ( 4298 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0791 -8.0791 -7.9569 -7.9569 -7.8714 -7.8714 -7.6962 -7.6962 -7.0487 -7.0487 -7.0413 -7.0413 -7.0134 -7.0134 -6.9596 -6.9596 -4.1677 -4.1677 2.9415 2.9415 3.9317 3.9317 4.5310 4.5310 6.5996 6.5996 7.0496 7.0496 7.6839 7.6839 7.8185 7.8185 k = 0.5341 0.1903 0.2598 ( 4304 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0795 -8.0795 -7.9636 -7.9636 -7.8640 -7.8640 -7.6973 -7.6973 -7.0515 -7.0515 -7.0425 -7.0425 -7.0096 -7.0096 -6.9591 -6.9591 -4.1669 -4.1669 2.9489 2.9489 3.9333 3.9333 4.5217 4.5217 6.6275 6.6275 6.9767 6.9767 7.6838 7.6838 7.8202 7.8202 k = 0.5398 0.1739 0.2691 ( 4301 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0800 -8.0800 -7.9699 -7.9699 -7.8568 -7.8568 -7.6984 -7.6984 -7.0542 -7.0542 -7.0437 -7.0437 -7.0057 -7.0057 -6.9586 -6.9586 -4.1660 -4.1660 2.9573 2.9573 3.9353 3.9353 4.5117 4.5117 6.6575 6.6575 6.9048 6.9048 7.6843 7.6843 7.8125 7.8125 k = 0.5455 0.1575 0.2784 ( 4299 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0807 -8.0807 -7.9758 -7.9758 -7.8498 -7.8498 -7.6997 -7.6997 -7.0567 -7.0567 -7.0451 -7.0451 -7.0019 -7.0019 -6.9580 -6.9580 -4.1649 -4.1649 2.9664 2.9664 3.9377 3.9377 4.5015 4.5015 6.6850 6.6850 6.8380 6.8380 7.6858 7.6858 7.7961 7.7961 k = 0.5511 0.1411 0.2876 ( 4297 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0815 -8.0815 -7.9812 -7.9812 -7.8432 -7.8432 -7.7009 -7.7009 -7.0591 -7.0591 -7.0465 -7.0465 -6.9981 -6.9981 -6.9574 -6.9574 -4.1638 -4.1638 2.9762 2.9762 3.9404 3.9404 4.4915 4.4915 6.6925 6.6925 6.7934 6.7934 7.6882 7.6882 7.7733 7.7733 k = 0.5568 0.1247 0.2969 ( 4301 PWs) bands (ev): -24.0373 -24.0373 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0826 -8.0826 -7.9861 -7.9861 -7.8371 -7.8371 -7.7021 -7.7021 -7.0614 -7.0614 -7.0480 -7.0480 -6.9944 -6.9944 -6.9569 -6.9569 -4.1626 -4.1626 2.9863 2.9863 3.9436 3.9436 4.4819 4.4819 6.6519 6.6519 6.7981 6.7981 7.6908 7.6908 7.7487 7.7487 k = 0.5625 0.1083 0.3062 ( 4291 PWs) bands (ev): -24.0373 -24.0373 -23.1569 -23.1569 -23.1562 -23.1562 -8.7716 -8.7716 -8.0840 -8.0840 -7.9903 -7.9903 -7.8315 -7.8315 -7.7032 -7.7032 -7.0636 -7.0636 -7.0494 -7.0494 -6.9907 -6.9907 -6.9563 -6.9563 -4.1613 -4.1613 2.9965 2.9965 3.9472 3.9472 4.4732 4.4732 6.5899 6.5899 6.8238 6.8238 7.6901 7.6901 7.7301 7.7301 k = 0.5682 0.0919 0.3155 ( 4293 PWs) bands (ev): -24.0372 -24.0372 -23.1570 -23.1570 -23.1562 -23.1562 -8.7716 -8.7716 -8.0856 -8.0856 -7.9938 -7.9938 -7.8265 -7.8265 -7.7040 -7.7040 -7.0656 -7.0656 -7.0508 -7.0508 -6.9872 -6.9872 -6.9558 -6.9558 -4.1601 -4.1601 3.0066 3.0066 3.9514 3.9514 4.4656 4.4656 6.5248 6.5248 6.8500 6.8500 7.6815 7.6815 7.7263 7.7263 k = 0.5739 0.0754 0.3247 ( 4288 PWs) bands (ev): -24.0372 -24.0372 -23.1570 -23.1570 -23.1562 -23.1562 -8.7716 -8.7716 -8.0874 -8.0874 -7.9966 -7.9966 -7.8223 -7.8223 -7.7047 -7.7047 -7.0676 -7.0676 -7.0521 -7.0521 -6.9838 -6.9838 -6.9554 -6.9554 -4.1587 -4.1587 3.0163 3.0163 3.9562 3.9562 4.4595 4.4595 6.4607 6.4607 6.8706 6.8706 7.6730 7.6730 7.7335 7.7335 k = 0.5795 0.0590 0.3340 ( 4290 PWs) bands (ev): -24.0372 -24.0372 -23.1571 -23.1571 -23.1562 -23.1562 -8.7716 -8.7716 -8.0895 -8.0895 -7.9986 -7.9986 -7.8188 -7.8188 -7.7050 -7.7050 -7.0696 -7.0696 -7.0533 -7.0533 -6.9805 -6.9805 -6.9550 -6.9550 -4.1575 -4.1575 3.0254 3.0254 3.9616 3.9616 4.4549 4.4549 6.3990 6.3990 6.8821 6.8821 7.6736 7.6736 7.7454 7.7454 k = 0.5852 0.0426 0.3433 ( 4287 PWs) bands (ev): -24.0371 -24.0371 -23.1572 -23.1572 -23.1561 -23.1561 -8.7716 -8.7716 -8.0917 -8.0917 -8.0000 -8.0000 -7.8161 -7.8161 -7.7050 -7.7050 -7.0714 -7.0714 -7.0544 -7.0544 -6.9773 -6.9773 -6.9547 -6.9547 -4.1562 -4.1562 3.0337 3.0337 3.9676 3.9676 4.4521 4.4521 6.3404 6.3404 6.8829 6.8829 7.6867 7.6867 7.7601 7.7601 k = 0.5909 0.0262 0.3526 ( 4283 PWs) bands (ev): -24.0371 -24.0371 -23.1573 -23.1573 -23.1560 -23.1560 -8.7716 -8.7716 -8.0941 -8.0941 -8.0007 -8.0007 -7.8143 -7.8143 -7.7046 -7.7046 -7.0732 -7.0732 -7.0554 -7.0554 -6.9743 -6.9743 -6.9544 -6.9544 -4.1550 -4.1550 3.0410 3.0410 3.9743 3.9743 4.4511 4.4511 6.2855 6.2855 6.8728 6.8728 7.7122 7.7122 7.7770 7.7770 k = 0.5966 0.0098 0.3619 ( 4288 PWs) bands (ev): -24.0370 -24.0370 -23.1575 -23.1575 -23.1559 -23.1559 -8.7716 -8.7716 -8.0966 -8.0966 -8.0007 -8.0007 -7.8133 -7.8133 -7.7040 -7.7040 -7.0749 -7.0749 -7.0561 -7.0561 -6.9715 -6.9715 -6.9542 -6.9542 -4.1539 -4.1539 3.0471 3.0471 3.9815 3.9815 4.4521 4.4521 6.2347 6.2347 6.8532 6.8532 7.7479 7.7479 7.7956 7.7956 k = 0.6023-0.0066 0.3711 ( 4281 PWs) bands (ev): -24.0370 -24.0370 -23.1576 -23.1576 -23.1558 -23.1558 -8.7716 -8.7716 -8.0991 -8.0991 -8.0002 -8.0002 -7.8131 -7.8131 -7.7030 -7.7030 -7.0766 -7.0766 -7.0568 -7.0568 -6.9689 -6.9689 -6.9541 -6.9541 -4.1529 -4.1529 3.0519 3.0519 3.9892 3.9892 4.4551 4.4551 6.1883 6.1883 6.8259 6.8259 7.7891 7.7891 7.8159 7.8159 k = 0.6080-0.0230 0.3804 ( 4275 PWs) bands (ev): -24.0370 -24.0370 -23.1577 -23.1577 -23.1557 -23.1557 -8.7716 -8.7716 -8.1016 -8.1016 -7.9991 -7.9991 -7.8136 -7.8136 -7.7018 -7.7018 -7.0781 -7.0781 -7.0572 -7.0572 -6.9665 -6.9665 -6.9541 -6.9541 -4.1520 -4.1520 3.0553 3.0553 3.9973 3.9973 4.4601 4.4601 6.1467 6.1467 6.7934 6.7934 7.8253 7.8253 7.8418 7.8418 k = 0.6136-0.0394 0.3897 ( 4279 PWs) bands (ev): -24.0369 -24.0369 -23.1579 -23.1579 -23.1556 -23.1556 -8.7716 -8.7716 -8.1040 -8.1040 -7.9975 -7.9975 -7.8148 -7.8148 -7.7005 -7.7005 -7.0796 -7.0796 -7.0576 -7.0576 -6.9644 -6.9644 -6.9540 -6.9540 -4.1512 -4.1512 3.0572 3.0572 4.0055 4.0055 4.4670 4.4670 6.1103 6.1103 6.7574 6.7574 7.8473 7.8473 7.8745 7.8745 k = 0.6193-0.0558 0.3990 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1062 -8.1062 -7.9954 -7.9954 -7.8164 -7.8164 -7.6992 -7.6992 -7.0809 -7.0809 -7.0578 -7.0578 -6.9627 -6.9627 -6.9539 -6.9539 -4.1507 -4.1507 3.0577 3.0577 4.0137 4.0137 4.4759 4.4759 6.0792 6.0792 6.7197 6.7197 7.8632 7.8632 7.8969 7.8969 k = 0.6250-0.0722 0.4082 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.6250-0.0722 0.4082 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.6154-0.0666 0.4240 ( 4279 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1081 -8.1081 -7.9932 -7.9932 -7.8183 -7.8183 -7.6981 -7.6981 -7.0819 -7.0819 -7.0579 -7.0579 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0570 3.0570 4.0220 4.0220 4.4852 4.4852 6.0538 6.0538 6.6851 6.6851 7.8656 7.8656 7.9017 7.9017 k = 0.6058-0.0611 0.4397 ( 4273 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1080 -8.1080 -7.9939 -7.9939 -7.8175 -7.8175 -7.6983 -7.6983 -7.0817 -7.0817 -7.0582 -7.0582 -6.9615 -6.9615 -6.9534 -6.9534 -4.1502 -4.1502 3.0578 3.0578 4.0232 4.0232 4.4809 4.4809 6.0536 6.0536 6.6960 6.6960 7.8427 7.8427 7.8987 7.8987 k = 0.5962-0.0555 0.4554 ( 4277 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1077 -8.1077 -7.9950 -7.9950 -7.8163 -7.8163 -7.6988 -7.6988 -7.0812 -7.0812 -7.0587 -7.0587 -6.9615 -6.9615 -6.9535 -6.9535 -4.1501 -4.1501 3.0592 3.0592 4.0250 4.0250 4.4739 4.4739 6.0533 6.0533 6.7141 6.7141 7.8076 7.8076 7.8943 7.8943 k = 0.5865-0.0500 0.4711 ( 4275 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1074 -8.1074 -7.9965 -7.9965 -7.8146 -7.8146 -7.6993 -7.6993 -7.0807 -7.0807 -7.0593 -7.0593 -6.9614 -6.9614 -6.9535 -6.9535 -4.1499 -4.1499 3.0609 3.0609 4.0275 4.0275 4.4647 4.4647 6.0526 6.0526 6.7391 6.7391 7.7634 7.7634 7.8892 7.8892 k = 0.5769-0.0444 0.4868 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1580 -23.1580 -23.1555 -23.1555 -8.7716 -8.7716 -8.1070 -8.1070 -7.9982 -7.9982 -7.8127 -7.8127 -7.7000 -7.7000 -7.0800 -7.0800 -7.0602 -7.0602 -6.9612 -6.9612 -6.9536 -6.9536 -4.1497 -4.1497 3.0631 3.0631 4.0305 4.0305 4.4537 4.4537 6.0515 6.0515 6.7707 6.7707 7.7125 7.7125 7.8842 7.8842 k = 0.5673-0.0389 0.5025 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1579 -23.1579 -23.1556 -23.1556 -8.7716 -8.7716 -8.1065 -8.1065 -8.0001 -8.0001 -7.8106 -7.8106 -7.7008 -7.7008 -7.0791 -7.0791 -7.0611 -7.0611 -6.9610 -6.9610 -6.9537 -6.9537 -4.1495 -4.1495 3.0655 3.0655 4.0340 4.0340 4.4416 4.4416 6.0499 6.0499 6.8085 6.8085 7.6572 7.6572 7.8799 7.8799 k = 0.5577-0.0333 0.5182 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1578 -23.1578 -23.1557 -23.1557 -8.7716 -8.7716 -8.1060 -8.1060 -8.0021 -8.0021 -7.8084 -7.8084 -7.7016 -7.7016 -7.0781 -7.0781 -7.0622 -7.0622 -6.9608 -6.9608 -6.9538 -6.9538 -4.1492 -4.1492 3.0681 3.0681 4.0376 4.0376 4.4290 4.4290 6.0478 6.0478 6.8519 6.8519 7.5991 7.5991 7.8768 7.8768 k = 0.5481-0.0278 0.5339 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1577 -23.1577 -23.1559 -23.1559 -8.7716 -8.7716 -8.1055 -8.1055 -8.0041 -8.0041 -7.8062 -7.8062 -7.7024 -7.7024 -7.0770 -7.0770 -7.0634 -7.0634 -6.9605 -6.9605 -6.9540 -6.9540 -4.1489 -4.1489 3.0707 3.0707 4.0412 4.0412 4.4167 4.4167 6.0454 6.0454 6.9000 6.9000 7.5393 7.5393 7.8752 7.8752 k = 0.5385-0.0222 0.5496 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1575 -23.1575 -23.1560 -23.1560 -8.7716 -8.7716 -8.1050 -8.1050 -8.0059 -8.0059 -7.8043 -7.8043 -7.7031 -7.7031 -7.0758 -7.0758 -7.0647 -7.0647 -6.9601 -6.9601 -6.9543 -6.9543 -4.1487 -4.1487 3.0731 3.0731 4.0446 4.0446 4.4052 4.4052 6.0428 6.0428 6.9516 6.9516 7.4791 7.4791 7.8750 7.8750 k = 0.5288-0.0167 0.5653 ( 4281 PWs) bands (ev): -24.0369 -24.0369 -23.1574 -23.1574 -23.1562 -23.1562 -8.7716 -8.7716 -8.1046 -8.1046 -8.0074 -8.0074 -7.8026 -7.8026 -7.7037 -7.7037 -7.0746 -7.0746 -7.0661 -7.0661 -6.9597 -6.9597 -6.9546 -6.9546 -4.1484 -4.1484 3.0753 3.0753 4.0476 4.0476 4.3954 4.3954 6.0403 6.0403 7.0053 7.0053 7.4198 7.4198 7.8759 7.8759 k = 0.5192-0.0111 0.5810 ( 4273 PWs) bands (ev): -24.0369 -24.0369 -23.1572 -23.1572 -23.1564 -23.1564 -8.7716 -8.7716 -8.1043 -8.1043 -8.0086 -8.0086 -7.8013 -7.8013 -7.7042 -7.7042 -7.0733 -7.0733 -7.0675 -7.0675 -6.9592 -6.9592 -6.9550 -6.9550 -4.1483 -4.1483 3.0771 3.0771 4.0498 4.0498 4.3878 4.3878 6.0381 6.0381 7.0580 7.0580 7.3640 7.3640 7.8776 7.8776 k = 0.5096-0.0056 0.5967 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1570 -23.1570 -23.1566 -23.1566 -8.7716 -8.7716 -8.1041 -8.1041 -8.0094 -8.0094 -7.8005 -7.8005 -7.7045 -7.7045 -7.0720 -7.0720 -7.0688 -7.0688 -6.9588 -6.9588 -6.9553 -6.9553 -4.1481 -4.1481 3.0782 3.0782 4.0512 4.0512 4.3830 4.3830 6.0365 6.0365 7.1030 7.1030 7.3177 7.3177 7.8794 7.8794 k = 0.5000 0.0000 0.6124 ( 4284 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1040 -8.1040 -8.0096 -8.0096 -7.8003 -7.8003 -7.7046 -7.7046 -7.0712 -7.0712 -7.0697 -7.0697 -6.9587 -6.9587 -6.9555 -6.9555 -4.1481 -4.1481 3.0787 3.0787 4.0517 4.0517 4.3814 4.3814 6.0360 6.0360 7.1233 7.1233 7.2972 7.2972 7.8802 7.8802 k = 0.5000 0.0000 0.6124 ( 4284 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1040 -8.1040 -8.0096 -8.0096 -7.8003 -7.8003 -7.7046 -7.7046 -7.0712 -7.0712 -7.0697 -7.0697 -6.9587 -6.9587 -6.9555 -6.9555 -4.1481 -4.1481 3.0787 3.0787 4.0517 4.0517 4.3814 4.3814 6.0360 6.0360 7.1233 7.1233 7.2972 7.2972 7.8802 7.8802 k = 0.5000 0.0115 0.5960 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1038 -8.1038 -8.0096 -8.0096 -7.8003 -7.8003 -7.7047 -7.7047 -7.0714 -7.0714 -7.0694 -7.0694 -6.9590 -6.9590 -6.9553 -6.9553 -4.1482 -4.1482 3.0783 3.0783 4.0503 4.0503 4.3822 4.3822 6.0392 6.0392 7.1235 7.1235 7.2977 7.2977 7.8781 7.8781 k = 0.5000 0.0231 0.5797 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1033 -8.1033 -8.0096 -8.0096 -7.8005 -7.8005 -7.7049 -7.7049 -7.0717 -7.0717 -7.0686 -7.0686 -6.9599 -6.9599 -6.9549 -6.9549 -4.1484 -4.1484 3.0772 3.0772 4.0463 4.0463 4.3845 4.3845 6.0488 6.0488 7.1238 7.1238 7.2998 7.2998 7.8721 7.8721 k = 0.5000 0.0346 0.5634 ( 4282 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1568 -23.1568 -8.7716 -8.7716 -8.1025 -8.1025 -8.0094 -8.0094 -7.8008 -7.8008 -7.7052 -7.7052 -7.0719 -7.0719 -7.0676 -7.0676 -6.9612 -6.9612 -6.9546 -6.9546 -4.1489 -4.1489 3.0754 3.0754 4.0401 4.0401 4.3881 4.3881 6.0648 6.0648 7.1232 7.1232 7.3042 7.3042 7.8625 7.8625 k = 0.5000 0.0462 0.5471 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1567 -23.1567 -8.7716 -8.7716 -8.1014 -8.1014 -8.0092 -8.0092 -7.8013 -7.8013 -7.7056 -7.7056 -7.0720 -7.0720 -7.0664 -7.0664 -6.9628 -6.9628 -6.9543 -6.9543 -4.1495 -4.1495 3.0727 3.0727 4.0320 4.0320 4.3928 4.3928 6.0870 6.0870 7.1201 7.1201 7.3122 7.3122 7.8497 7.8497 k = 0.5000 0.0577 0.5307 ( 4274 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1567 -23.1567 -8.7716 -8.7716 -8.1001 -8.1001 -8.0089 -8.0089 -7.8020 -7.8020 -7.7060 -7.7060 -7.0719 -7.0719 -7.0652 -7.0652 -6.9645 -6.9645 -6.9540 -6.9540 -4.1502 -4.1502 3.0692 3.0692 4.0227 4.0227 4.3983 4.3983 6.1152 6.1152 7.1129 7.1129 7.3252 7.3252 7.8346 7.8346 k = 0.5000 0.0693 0.5144 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1568 -23.1568 -23.1567 -23.1567 -8.7716 -8.7716 -8.0985 -8.0985 -8.0084 -8.0084 -7.8030 -7.8030 -7.7064 -7.7064 -7.0717 -7.0717 -7.0638 -7.0638 -6.9666 -6.9666 -6.9539 -6.9539 -4.1511 -4.1511 3.0648 3.0648 4.0127 4.0127 4.4044 4.4044 6.1492 6.1492 7.1004 7.1004 7.3440 7.3440 7.8179 7.8179 k = 0.5000 0.0808 0.4981 ( 4282 PWs) bands (ev): -24.0370 -24.0370 -23.1568 -23.1568 -23.1566 -23.1566 -8.7716 -8.7716 -8.0967 -8.0967 -8.0078 -8.0078 -7.8045 -7.8045 -7.7068 -7.7068 -7.0713 -7.0713 -7.0623 -7.0623 -6.9688 -6.9688 -6.9539 -6.9539 -4.1521 -4.1521 3.0595 3.0595 4.0025 4.0025 4.4109 4.4109 6.1886 6.1886 7.0823 7.0823 7.3688 7.3688 7.8004 7.8004 k = 0.5000 0.0924 0.4817 ( 4290 PWs) bands (ev): -24.0370 -24.0370 -23.1568 -23.1568 -23.1566 -23.1566 -8.7716 -8.7716 -8.0948 -8.0948 -8.0068 -8.0068 -7.8064 -7.8064 -7.7070 -7.7070 -7.0707 -7.0707 -7.0608 -7.0608 -6.9713 -6.9713 -6.9540 -6.9540 -4.1532 -4.1532 3.0531 3.0531 3.9926 3.9926 4.4177 4.4177 6.2332 6.2332 7.0587 7.0587 7.3992 7.3992 7.7829 7.7829 k = 0.5000 0.1039 0.4654 ( 4296 PWs) bands (ev): -24.0371 -24.0371 -23.1568 -23.1568 -23.1566 -23.1566 -8.7716 -8.7716 -8.0929 -8.0929 -8.0055 -8.0055 -7.8088 -7.8088 -7.7070 -7.7070 -7.0699 -7.0699 -7.0591 -7.0591 -6.9740 -6.9740 -6.9542 -6.9542 -4.1545 -4.1545 3.0459 3.0459 3.9832 3.9832 4.4249 4.4249 6.2826 6.2826 7.0301 7.0301 7.4345 7.4345 7.7660 7.7660 k = 0.5000 0.1155 0.4491 ( 4296 PWs) bands (ev): -24.0371 -24.0371 -23.1568 -23.1568 -23.1565 -23.1565 -8.7716 -8.7716 -8.0909 -8.0909 -8.0038 -8.0038 -7.8118 -7.8118 -7.7068 -7.7068 -7.0690 -7.0690 -7.0574 -7.0574 -6.9769 -6.9769 -6.9545 -6.9545 -4.1557 -4.1557 3.0377 3.0377 3.9745 3.9745 4.4325 4.4325 6.3363 6.3363 6.9972 6.9972 7.4739 7.4739 7.7504 7.7504 k = 0.5000 0.1270 0.4327 ( 4294 PWs) bands (ev): -24.0371 -24.0371 -23.1568 -23.1568 -23.1565 -23.1565 -8.7716 -8.7716 -8.0889 -8.0889 -8.0016 -8.0016 -7.8154 -7.8154 -7.7063 -7.7063 -7.0678 -7.0678 -7.0557 -7.0557 -6.9800 -6.9800 -6.9548 -6.9548 -4.1571 -4.1571 3.0288 3.0288 3.9668 3.9668 4.4405 4.4405 6.3941 6.3941 6.9608 6.9608 7.5165 7.5165 7.7365 7.7365 k = 0.5000 0.1386 0.4164 ( 4292 PWs) bands (ev): -24.0372 -24.0372 -23.1568 -23.1568 -23.1564 -23.1564 -8.7716 -8.7716 -8.0871 -8.0871 -7.9989 -7.9989 -7.8196 -7.8196 -7.7056 -7.7056 -7.0664 -7.0664 -7.0539 -7.0539 -6.9832 -6.9832 -6.9552 -6.9552 -4.1584 -4.1584 3.0191 3.0191 3.9600 3.9600 4.4491 4.4491 6.4553 6.4553 6.9219 6.9219 7.5614 7.5614 7.7246 7.7246 k = 0.5000 0.1501 0.4001 ( 4290 PWs) bands (ev): -24.0372 -24.0372 -23.1568 -23.1568 -23.1564 -23.1564 -8.7716 -8.7716 -8.0854 -8.0854 -7.9956 -7.9956 -7.8243 -7.8243 -7.7047 -7.7047 -7.0649 -7.0649 -7.0522 -7.0522 -6.9866 -6.9866 -6.9557 -6.9557 -4.1598 -4.1598 3.0090 3.0090 3.9541 3.9541 4.4583 4.4583 6.5194 6.5194 6.8817 6.8817 7.6071 7.6071 7.7151 7.7151 k = 0.5000 0.1617 0.3838 ( 4298 PWs) bands (ev): -24.0373 -24.0373 -23.1568 -23.1568 -23.1563 -23.1563 -8.7716 -8.7716 -8.0839 -8.0839 -7.9917 -7.9917 -7.8297 -7.8297 -7.7037 -7.7037 -7.0632 -7.0632 -7.0504 -7.0504 -6.9902 -6.9902 -6.9562 -6.9562 -4.1611 -4.1611 2.9986 2.9986 3.9491 3.9491 4.4680 4.4680 6.5853 6.5853 6.8416 6.8416 7.6507 7.6507 7.7096 7.7096 k = 0.5000 0.1732 0.3674 ( 4298 PWs) bands (ev): -24.0373 -24.0373 -23.1569 -23.1569 -23.1563 -23.1563 -8.7717 -8.7717 -8.0827 -8.0827 -7.9873 -7.9873 -7.8356 -7.8356 -7.7025 -7.7025 -7.0612 -7.0612 -7.0487 -7.0487 -6.9938 -6.9938 -6.9568 -6.9568 -4.1624 -4.1624 2.9881 2.9881 3.9448 3.9448 4.4782 4.4782 6.6501 6.6501 6.8051 6.8051 7.6810 7.6810 7.7173 7.7173 k = 0.5000 0.1848 0.3511 ( 4300 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0816 -8.0816 -7.9823 -7.9823 -7.8420 -7.8420 -7.7012 -7.7012 -7.0591 -7.0591 -7.0470 -7.0470 -6.9976 -6.9976 -6.9574 -6.9574 -4.1636 -4.1636 2.9777 2.9777 3.9412 3.9412 4.4888 4.4888 6.6983 6.6983 6.7881 6.7881 7.6860 7.6860 7.7476 7.7476 k = 0.5000 0.1963 0.3348 ( 4298 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0807 -8.0807 -7.9767 -7.9767 -7.8488 -7.8488 -7.6999 -7.6999 -7.0568 -7.0568 -7.0455 -7.0455 -7.0014 -7.0014 -6.9579 -6.9579 -4.1648 -4.1648 2.9677 2.9677 3.9382 3.9382 4.4996 4.4996 6.6925 6.6925 6.8284 6.8284 7.6850 7.6850 7.7787 7.7787 k = 0.5000 0.2078 0.3184 ( 4298 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0800 -8.0800 -7.9707 -7.9707 -7.8559 -7.8559 -7.6986 -7.6986 -7.0544 -7.0544 -7.0440 -7.0440 -7.0053 -7.0053 -6.9585 -6.9585 -4.1658 -4.1658 2.9583 2.9583 3.9357 3.9357 4.5103 4.5103 6.6626 6.6626 6.8963 6.8963 7.6840 7.6840 7.8016 7.8016 k = 0.5000 0.2194 0.3021 ( 4290 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0795 -8.0795 -7.9642 -7.9642 -7.8632 -7.8632 -7.6974 -7.6974 -7.0517 -7.0517 -7.0426 -7.0426 -7.0092 -7.0092 -6.9590 -6.9590 -4.1668 -4.1668 2.9497 2.9497 3.9335 3.9335 4.5206 4.5206 6.6310 6.6310 6.9696 6.9696 7.6837 7.6837 7.8143 7.8143 k = 0.5000 0.2309 0.2858 ( 4288 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0791 -8.0791 -7.9574 -7.9574 -7.8708 -7.8708 -7.6963 -7.6963 -7.0489 -7.0489 -7.0414 -7.0414 -7.0131 -7.0131 -6.9595 -6.9595 -4.1676 -4.1676 2.9421 2.9421 3.9318 3.9318 4.5302 4.5302 6.6019 6.6019 7.0437 7.0437 7.6839 7.6839 7.8162 7.8162 k = 0.5000 0.2425 0.2694 ( 4290 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0788 -8.0788 -7.9505 -7.9505 -7.8784 -7.8784 -7.6953 -7.6953 -7.0460 -7.0460 -7.0404 -7.0404 -7.0170 -7.0170 -6.9600 -6.9600 -4.1683 -4.1683 2.9356 2.9356 3.9304 3.9304 4.5387 4.5387 6.5768 6.5768 7.1166 7.1166 7.6839 7.6839 7.8066 7.8066 k = 0.5000 0.2540 0.2531 ( 4302 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0786 -8.0786 -7.9435 -7.9435 -7.8859 -7.8859 -7.6945 -7.6945 -7.0429 -7.0429 -7.0396 -7.0396 -7.0208 -7.0208 -6.9604 -6.9604 -4.1689 -4.1689 2.9304 2.9304 3.9293 3.9293 4.5458 4.5458 6.5564 6.5564 7.1856 7.1856 7.6823 7.6823 7.7847 7.7847 k = 0.5000 0.2656 0.2368 ( 4304 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0785 -8.0785 -7.9370 -7.9370 -7.8928 -7.8928 -7.6940 -7.6940 -7.0398 -7.0398 -7.0390 -7.0390 -7.0245 -7.0245 -6.9606 -6.9606 -4.1693 -4.1693 2.9267 2.9267 3.9285 3.9285 4.5510 4.5510 6.5415 6.5415 7.2464 7.2464 7.6764 7.6764 7.7565 7.7565 k = 0.5000 0.2771 0.2205 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9317 -7.9317 -7.8983 -7.8983 -7.6936 -7.6936 -7.0387 -7.0387 -7.0366 -7.0366 -7.0279 -7.0279 -6.9608 -6.9608 -4.1695 -4.1695 2.9244 2.9244 3.9280 3.9280 4.5543 4.5543 6.5324 6.5324 7.2911 7.2911 7.6646 7.6646 7.7364 7.7364 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9295 -7.9295 -7.9006 -7.9006 -7.6935 -7.6935 -7.0385 -7.0385 -7.0348 -7.0348 -7.0299 -7.0299 -6.9608 -6.9608 -4.1696 -4.1696 2.9236 2.9236 3.9279 3.9279 4.5554 4.5554 6.5294 6.5294 7.3083 7.3083 7.6572 7.6572 7.7304 7.7304 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9295 -7.9295 -7.9006 -7.9006 -7.6935 -7.6935 -7.0385 -7.0385 -7.0348 -7.0348 -7.0299 -7.0299 -6.9608 -6.9608 -4.1696 -4.1696 2.9236 2.9236 3.9279 3.9279 4.5554 4.5554 6.5294 6.5294 7.3083 7.3083 7.6572 7.6572 7.7304 7.7304 k = 0.4943 0.2854 0.2227 ( 4314 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7718 -8.7718 -8.0784 -8.0784 -7.9316 -7.9316 -7.8984 -7.8984 -7.6936 -7.6936 -7.0387 -7.0387 -7.0366 -7.0366 -7.0280 -7.0280 -6.9608 -6.9608 -4.1695 -4.1695 2.9243 2.9243 3.9280 3.9280 4.5543 4.5543 6.5323 6.5323 7.2917 7.2917 7.6644 7.6644 7.7362 7.7362 k = 0.4886 0.2821 0.2412 ( 4300 PWs) bands (ev): -24.0376 -24.0376 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0785 -8.0785 -7.9368 -7.9368 -7.8930 -7.8930 -7.6939 -7.6939 -7.0397 -7.0397 -7.0390 -7.0390 -7.0246 -7.0246 -6.9606 -6.9606 -4.1693 -4.1693 2.9266 2.9266 3.9285 3.9285 4.5512 4.5512 6.5412 6.5412 7.2481 7.2481 7.6761 7.6761 7.7557 7.7557 k = 0.4830 0.2788 0.2598 ( 4300 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0786 -8.0786 -7.9432 -7.9432 -7.8862 -7.8862 -7.6945 -7.6945 -7.0428 -7.0428 -7.0396 -7.0396 -7.0210 -7.0210 -6.9604 -6.9604 -4.1689 -4.1689 2.9302 2.9302 3.9292 3.9292 4.5461 4.5461 6.5556 6.5556 7.1887 7.1887 7.6822 7.6822 7.7836 7.7836 k = 0.4773 0.2756 0.2784 ( 4296 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1560 -23.1560 -8.7717 -8.7717 -8.0788 -8.0788 -7.9500 -7.9500 -7.8789 -7.8789 -7.6952 -7.6952 -7.0458 -7.0458 -7.0403 -7.0403 -7.0172 -7.0172 -6.9600 -6.9600 -4.1684 -4.1684 2.9352 2.9352 3.9303 3.9303 4.5392 4.5392 6.5753 6.5753 7.1212 7.1212 7.6838 7.6838 7.8066 7.8066 k = 0.4716 0.2723 0.2969 ( 4298 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0791 -8.0791 -7.9569 -7.9569 -7.8714 -7.8714 -7.6962 -7.6962 -7.0487 -7.0487 -7.0413 -7.0413 -7.0134 -7.0134 -6.9596 -6.9596 -4.1677 -4.1677 2.9415 2.9415 3.9317 3.9317 4.5310 4.5310 6.5996 6.5996 7.0496 7.0496 7.6839 7.6839 7.8185 7.8185 k = 0.4659 0.2690 0.3155 ( 4304 PWs) bands (ev): -24.0375 -24.0375 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0795 -8.0795 -7.9636 -7.9636 -7.8640 -7.8640 -7.6973 -7.6973 -7.0515 -7.0515 -7.0425 -7.0425 -7.0096 -7.0096 -6.9591 -6.9591 -4.1669 -4.1669 2.9489 2.9489 3.9333 3.9333 4.5217 4.5217 6.6275 6.6275 6.9767 6.9767 7.6838 7.6838 7.8202 7.8202 k = 0.4602 0.2657 0.3340 ( 4301 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1561 -23.1561 -8.7717 -8.7717 -8.0800 -8.0800 -7.9699 -7.9699 -7.8568 -7.8568 -7.6984 -7.6984 -7.0542 -7.0542 -7.0437 -7.0437 -7.0057 -7.0057 -6.9586 -6.9586 -4.1660 -4.1660 2.9573 2.9573 3.9353 3.9353 4.5117 4.5117 6.6575 6.6575 6.9048 6.9048 7.6843 7.6843 7.8125 7.8125 k = 0.4545 0.2624 0.3526 ( 4299 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0807 -8.0807 -7.9758 -7.9758 -7.8498 -7.8498 -7.6997 -7.6997 -7.0567 -7.0567 -7.0451 -7.0451 -7.0019 -7.0019 -6.9580 -6.9580 -4.1649 -4.1649 2.9664 2.9664 3.9377 3.9377 4.5015 4.5015 6.6850 6.6850 6.8380 6.8380 7.6858 7.6858 7.7961 7.7961 k = 0.4489 0.2592 0.3711 ( 4297 PWs) bands (ev): -24.0374 -24.0374 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0815 -8.0815 -7.9812 -7.9812 -7.8432 -7.8432 -7.7009 -7.7009 -7.0591 -7.0591 -7.0465 -7.0465 -6.9981 -6.9981 -6.9574 -6.9574 -4.1638 -4.1638 2.9762 2.9762 3.9404 3.9404 4.4915 4.4915 6.6925 6.6925 6.7934 6.7934 7.6882 7.6882 7.7733 7.7733 k = 0.4432 0.2559 0.3897 ( 4301 PWs) bands (ev): -24.0373 -24.0373 -23.1569 -23.1569 -23.1562 -23.1562 -8.7717 -8.7717 -8.0826 -8.0826 -7.9861 -7.9861 -7.8371 -7.8371 -7.7021 -7.7021 -7.0614 -7.0614 -7.0480 -7.0480 -6.9944 -6.9944 -6.9569 -6.9569 -4.1626 -4.1626 2.9863 2.9863 3.9436 3.9436 4.4819 4.4819 6.6519 6.6519 6.7981 6.7981 7.6908 7.6908 7.7487 7.7487 k = 0.4375 0.2526 0.4082 ( 4291 PWs) bands (ev): -24.0373 -24.0373 -23.1569 -23.1569 -23.1562 -23.1562 -8.7716 -8.7716 -8.0840 -8.0840 -7.9903 -7.9903 -7.8315 -7.8315 -7.7032 -7.7032 -7.0636 -7.0636 -7.0494 -7.0494 -6.9907 -6.9907 -6.9563 -6.9563 -4.1613 -4.1613 2.9965 2.9965 3.9472 3.9472 4.4732 4.4732 6.5899 6.5899 6.8238 6.8238 7.6901 7.6901 7.7301 7.7301 k = 0.4318 0.2493 0.4268 ( 4293 PWs) bands (ev): -24.0372 -24.0372 -23.1570 -23.1570 -23.1562 -23.1562 -8.7716 -8.7716 -8.0856 -8.0856 -7.9938 -7.9938 -7.8265 -7.8265 -7.7040 -7.7040 -7.0656 -7.0656 -7.0508 -7.0508 -6.9872 -6.9872 -6.9558 -6.9558 -4.1601 -4.1601 3.0066 3.0066 3.9514 3.9514 4.4656 4.4656 6.5248 6.5248 6.8500 6.8500 7.6815 7.6815 7.7263 7.7263 k = 0.4261 0.2460 0.4454 ( 4288 PWs) bands (ev): -24.0372 -24.0372 -23.1570 -23.1570 -23.1562 -23.1562 -8.7716 -8.7716 -8.0874 -8.0874 -7.9966 -7.9966 -7.8223 -7.8223 -7.7047 -7.7047 -7.0676 -7.0676 -7.0521 -7.0521 -6.9838 -6.9838 -6.9554 -6.9554 -4.1587 -4.1587 3.0163 3.0163 3.9562 3.9562 4.4595 4.4595 6.4607 6.4607 6.8706 6.8706 7.6730 7.6730 7.7335 7.7335 k = 0.4205 0.2427 0.4639 ( 4290 PWs) bands (ev): -24.0372 -24.0372 -23.1571 -23.1571 -23.1562 -23.1562 -8.7716 -8.7716 -8.0895 -8.0895 -7.9986 -7.9986 -7.8188 -7.8188 -7.7050 -7.7050 -7.0696 -7.0696 -7.0533 -7.0533 -6.9805 -6.9805 -6.9550 -6.9550 -4.1575 -4.1575 3.0254 3.0254 3.9616 3.9616 4.4549 4.4549 6.3990 6.3990 6.8821 6.8821 7.6736 7.6736 7.7454 7.7454 k = 0.4148 0.2395 0.4825 ( 4287 PWs) bands (ev): -24.0371 -24.0371 -23.1572 -23.1572 -23.1561 -23.1561 -8.7716 -8.7716 -8.0917 -8.0917 -8.0000 -8.0000 -7.8161 -7.8161 -7.7050 -7.7050 -7.0714 -7.0714 -7.0544 -7.0544 -6.9773 -6.9773 -6.9547 -6.9547 -4.1562 -4.1562 3.0337 3.0337 3.9676 3.9676 4.4521 4.4521 6.3404 6.3404 6.8829 6.8829 7.6867 7.6867 7.7601 7.7601 k = 0.4091 0.2362 0.5010 ( 4283 PWs) bands (ev): -24.0371 -24.0371 -23.1573 -23.1573 -23.1560 -23.1560 -8.7716 -8.7716 -8.0941 -8.0941 -8.0007 -8.0007 -7.8143 -7.8143 -7.7046 -7.7046 -7.0732 -7.0732 -7.0554 -7.0554 -6.9743 -6.9743 -6.9544 -6.9544 -4.1550 -4.1550 3.0410 3.0410 3.9743 3.9743 4.4511 4.4511 6.2855 6.2855 6.8728 6.8728 7.7122 7.7122 7.7770 7.7770 k = 0.4034 0.2329 0.5196 ( 4288 PWs) bands (ev): -24.0370 -24.0370 -23.1575 -23.1575 -23.1559 -23.1559 -8.7716 -8.7716 -8.0966 -8.0966 -8.0007 -8.0007 -7.8133 -7.8133 -7.7040 -7.7040 -7.0749 -7.0749 -7.0561 -7.0561 -6.9715 -6.9715 -6.9542 -6.9542 -4.1539 -4.1539 3.0471 3.0471 3.9815 3.9815 4.4521 4.4521 6.2347 6.2347 6.8532 6.8532 7.7479 7.7479 7.7956 7.7956 k = 0.3977 0.2296 0.5381 ( 4281 PWs) bands (ev): -24.0370 -24.0370 -23.1576 -23.1576 -23.1558 -23.1558 -8.7716 -8.7716 -8.0991 -8.0991 -8.0002 -8.0002 -7.8131 -7.8131 -7.7030 -7.7030 -7.0766 -7.0766 -7.0568 -7.0568 -6.9689 -6.9689 -6.9541 -6.9541 -4.1529 -4.1529 3.0519 3.0519 3.9892 3.9892 4.4551 4.4551 6.1883 6.1883 6.8259 6.8259 7.7891 7.7891 7.8159 7.8159 k = 0.3920 0.2263 0.5567 ( 4275 PWs) bands (ev): -24.0370 -24.0370 -23.1577 -23.1577 -23.1557 -23.1557 -8.7716 -8.7716 -8.1016 -8.1016 -7.9991 -7.9991 -7.8136 -7.8136 -7.7018 -7.7018 -7.0781 -7.0781 -7.0572 -7.0572 -6.9665 -6.9665 -6.9541 -6.9541 -4.1520 -4.1520 3.0553 3.0553 3.9973 3.9973 4.4601 4.4601 6.1467 6.1467 6.7934 6.7934 7.8253 7.8253 7.8418 7.8418 k = 0.3864 0.2231 0.5753 ( 4279 PWs) bands (ev): -24.0369 -24.0369 -23.1579 -23.1579 -23.1556 -23.1556 -8.7716 -8.7716 -8.1040 -8.1040 -7.9975 -7.9975 -7.8148 -7.8148 -7.7005 -7.7005 -7.0796 -7.0796 -7.0576 -7.0576 -6.9644 -6.9644 -6.9540 -6.9540 -4.1512 -4.1512 3.0572 3.0572 4.0055 4.0055 4.4670 4.4670 6.1103 6.1103 6.7574 6.7574 7.8473 7.8473 7.8745 7.8745 k = 0.3807 0.2198 0.5938 ( 4278 PWs) bands (ev): -24.0369 -24.0369 -23.1581 -23.1581 -23.1554 -23.1554 -8.7716 -8.7716 -8.1062 -8.1062 -7.9954 -7.9954 -7.8164 -7.8164 -7.6992 -7.6992 -7.0809 -7.0809 -7.0578 -7.0578 -6.9627 -6.9627 -6.9539 -6.9539 -4.1507 -4.1507 3.0577 3.0577 4.0137 4.0137 4.4759 4.4759 6.0792 6.0792 6.7197 6.7197 7.8632 7.8632 7.8969 7.8969 k = 0.3750 0.2165 0.6124 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.6250-0.0722 0.4082 ( 4272 PWs) bands (ev): -24.0369 -24.0369 -23.1582 -23.1582 -23.1553 -23.1553 -8.7716 -8.7716 -8.1082 -8.1082 -7.9929 -7.9929 -7.8186 -7.8186 -7.6980 -7.6980 -7.0820 -7.0820 -7.0578 -7.0578 -6.9616 -6.9616 -6.9534 -6.9534 -4.1503 -4.1503 3.0568 3.0568 4.0216 4.0216 4.4867 4.4867 6.0538 6.0538 6.6815 6.6815 7.8736 7.8736 7.9027 7.9027 k = 0.6154-0.0888 0.4082 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1585 -23.1585 -23.1550 -23.1550 -8.7716 -8.7716 -8.1113 -8.1113 -7.9881 -7.9881 -7.8228 -7.8228 -7.6960 -7.6960 -7.0838 -7.0838 -7.0578 -7.0578 -6.9605 -6.9605 -6.9523 -6.9523 -4.1500 -4.1500 3.0535 3.0535 4.0352 4.0352 4.5076 4.5076 6.0167 6.0167 6.6161 6.6161 7.8808 7.8808 7.9029 7.9029 k = 0.6058-0.1055 0.4082 ( 4282 PWs) bands (ev): -24.0369 -24.0369 -23.1588 -23.1588 -23.1547 -23.1547 -8.7716 -8.7716 -8.1144 -8.1144 -7.9828 -7.9828 -7.8276 -7.8276 -7.6940 -7.6940 -7.0855 -7.0855 -7.0577 -7.0577 -6.9598 -6.9598 -6.9509 -6.9509 -4.1498 -4.1498 3.0494 3.0494 4.0493 4.0493 4.5308 4.5308 5.9818 5.9818 6.5496 6.5496 7.8758 7.8758 7.9146 7.9146 k = 0.5962-0.1221 0.4082 ( 4288 PWs) bands (ev): -24.0369 -24.0369 -23.1591 -23.1591 -23.1545 -23.1545 -8.7716 -8.7716 -8.1172 -8.1172 -7.9771 -7.9771 -7.8329 -7.8329 -7.6921 -7.6921 -7.0873 -7.0873 -7.0575 -7.0575 -6.9592 -6.9592 -6.9495 -6.9495 -4.1496 -4.1496 3.0447 3.0447 4.0637 4.0637 4.5560 4.5560 5.9493 5.9493 6.4829 6.4829 7.8657 7.8657 7.9311 7.9311 k = 0.5865-0.1388 0.4082 ( 4282 PWs) bands (ev): -24.0369 -24.0369 -23.1593 -23.1593 -23.1543 -23.1543 -8.7716 -8.7716 -8.1198 -8.1198 -7.9710 -7.9710 -7.8387 -7.8387 -7.6902 -7.6902 -7.0889 -7.0889 -7.0572 -7.0572 -6.9587 -6.9587 -6.9481 -6.9481 -4.1496 -4.1496 3.0396 3.0396 4.0779 4.0779 4.5829 4.5829 5.9192 5.9192 6.4174 6.4174 7.8540 7.8540 7.9494 7.9494 k = 0.5769-0.1554 0.4082 ( 4288 PWs) bands (ev): -24.0369 -24.0369 -23.1595 -23.1595 -23.1541 -23.1541 -8.7716 -8.7716 -8.1222 -8.1222 -7.9645 -7.9645 -7.8449 -7.8449 -7.6884 -7.6884 -7.0904 -7.0904 -7.0570 -7.0570 -6.9582 -6.9582 -6.9468 -6.9468 -4.1496 -4.1496 3.0343 3.0343 4.0916 4.0916 4.6109 4.6109 5.8915 5.8915 6.3540 6.3540 7.8418 7.8418 7.9687 7.9687 k = 0.5673-0.1721 0.4082 ( 4270 PWs) bands (ev): -24.0369 -24.0369 -23.1596 -23.1596 -23.1539 -23.1539 -8.7715 -8.7715 -8.1243 -8.1243 -7.9577 -7.9577 -7.8515 -7.8515 -7.6868 -7.6868 -7.0918 -7.0918 -7.0567 -7.0567 -6.9578 -6.9578 -6.9456 -6.9456 -4.1497 -4.1497 3.0291 3.0291 4.1044 4.1044 4.6395 4.6395 5.8662 5.8662 6.2941 6.2941 7.8297 7.8297 7.9885 7.9885 k = 0.5577-0.1887 0.4082 ( 4268 PWs) bands (ev): -24.0368 -24.0368 -23.1598 -23.1598 -23.1538 -23.1538 -8.7715 -8.7715 -8.1262 -8.1262 -7.9506 -7.9506 -7.8584 -7.8584 -7.6853 -7.6853 -7.0931 -7.0931 -7.0565 -7.0565 -6.9574 -6.9574 -6.9445 -6.9445 -4.1497 -4.1497 3.0241 3.0241 4.1160 4.1160 4.6678 4.6678 5.8435 5.8435 6.2387 6.2387 7.8184 7.8184 8.0086 8.0086 k = 0.5481-0.2054 0.4082 ( 4268 PWs) bands (ev): -24.0368 -24.0368 -23.1599 -23.1599 -23.1536 -23.1536 -8.7715 -8.7715 -8.1277 -8.1277 -7.9433 -7.9433 -7.8656 -7.8656 -7.6840 -7.6840 -7.0942 -7.0942 -7.0562 -7.0562 -6.9570 -6.9570 -6.9437 -6.9437 -4.1498 -4.1498 3.0196 3.0196 4.1263 4.1263 4.6948 4.6948 5.8233 5.8233 6.1891 6.1891 7.8081 7.8081 8.0283 8.0283 k = 0.5385-0.2221 0.4082 ( 4276 PWs) bands (ev): -24.0369 -24.0369 -23.1600 -23.1600 -23.1535 -23.1535 -8.7715 -8.7715 -8.1291 -8.1291 -7.9358 -7.9358 -7.8731 -7.8731 -7.6830 -7.6830 -7.0951 -7.0951 -7.0560 -7.0560 -6.9567 -6.9567 -6.9430 -6.9430 -4.1499 -4.1499 3.0157 3.0157 4.1349 4.1349 4.7195 4.7195 5.8059 5.8059 6.1467 6.1467 7.7992 7.7992 8.0471 8.0471 k = 0.5288-0.2387 0.4082 ( 4270 PWs) bands (ev): -24.0368 -24.0368 -23.1601 -23.1601 -23.1534 -23.1534 -8.7715 -8.7715 -8.1301 -8.1301 -7.9282 -7.9282 -7.8807 -7.8807 -7.6821 -7.6821 -7.0958 -7.0958 -7.0559 -7.0559 -6.9565 -6.9565 -6.9425 -6.9425 -4.1500 -4.1500 3.0125 3.0125 4.1417 4.1417 4.7405 4.7405 5.7916 5.7916 6.1124 6.1124 7.7921 7.7921 8.0639 8.0639 k = 0.5192-0.2554 0.4082 ( 4280 PWs) bands (ev): -24.0369 -24.0369 -23.1602 -23.1602 -23.1534 -23.1534 -8.7715 -8.7715 -8.1309 -8.1309 -7.9205 -7.9205 -7.8884 -7.8884 -7.6815 -7.6815 -7.0964 -7.0964 -7.0558 -7.0558 -6.9563 -6.9563 -6.9421 -6.9421 -4.1501 -4.1501 3.0101 3.0101 4.1466 4.1466 4.7566 4.7566 5.7809 5.7809 6.0873 6.0873 7.7868 7.7868 8.0776 8.0776 k = 0.5096-0.2720 0.4082 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1313 -8.1313 -7.9128 -7.9128 -7.8961 -7.8961 -7.6811 -7.6811 -7.0966 -7.0966 -7.0557 -7.0557 -6.9562 -6.9562 -6.9418 -6.9418 -4.1501 -4.1501 3.0087 3.0087 4.1496 4.1496 4.7668 4.7668 5.7741 5.7741 6.0719 6.0719 7.7836 7.7836 8.0867 8.0867 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -24.0368 -24.0368 -23.1602 -23.1602 -23.1533 -23.1533 -8.7715 -8.7715 -8.1314 -8.1314 -7.9071 -7.9071 -7.9017 -7.9017 -7.6810 -7.6810 -7.0968 -7.0968 -7.0557 -7.0557 -6.9561 -6.9561 -6.9417 -6.9417 -4.1502 -4.1502 3.0082 3.0082 4.1506 4.1506 4.7703 4.7703 5.7718 5.7718 6.0668 6.0668 7.7826 7.7826 8.0899 8.0899 Writing output data file Rb3Bi.save init_run : 0.41s CPU 0.58s WALL ( 1 calls) electrons : 233.86s CPU 236.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 233.85s CPU 236.13s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.13s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 240 calls) cegterg : 219.65s CPU 221.60s WALL ( 618 calls) Called by sum_band: Called by *egterg: h_psi : 150.60s CPU 156.04s WALL ( 10882 calls) s_psi : 7.92s CPU 8.30s WALL ( 10882 calls) g_psi : 0.26s CPU 0.31s WALL ( 10024 calls) cdiaghg : 51.69s CPU 47.43s WALL ( 10264 calls) cegterg:over : 7.64s CPU 7.57s WALL ( 10024 calls) cegterg:upda : 2.30s CPU 4.88s WALL ( 10024 calls) cegterg:last : 2.29s CPU 2.92s WALL ( 1539 calls) Called by h_psi: h_psi:vloc : 141.81s CPU 143.63s WALL ( 10882 calls) h_psi:vnl : 8.72s CPU 12.19s WALL ( 10882 calls) add_vuspsi : 4.23s CPU 6.07s WALL ( 10882 calls) General routines calbec : 4.48s CPU 6.10s WALL ( 10882 calls) fft : 0.03s CPU 0.06s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 140.69s CPU 137.68s WALL ( 729672 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.07s WALL ( 480 calls) Parallel routines fft_scatter : 133.03s CPU 91.11s WALL ( 729695 calls) PWSCF : 4m 8.64s CPU 4m17.68s WALL This run was terminated on: 14:33:33 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=