Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs3Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 91 25 3502 3502 500 Max 92 92 26 3507 3507 503 Sum 3307 3307 913 126165 126165 18053 bravais-lattice index = 14 lattice parameter (alat) = 12.2667 a.u. unit-cell volume = 1305.1624 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.266665 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 236 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 2) = ( 0.0142857 -0.0082479 0.0116642), wk = 0.0042373 k( 3) = ( 0.0285714 -0.0164957 0.0233285), wk = 0.0042373 k( 4) = ( 0.0428571 -0.0247436 0.0349927), wk = 0.0042373 k( 5) = ( 0.0571429 -0.0329914 0.0466569), wk = 0.0042373 k( 6) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0042373 k( 7) = ( 0.0857143 -0.0494872 0.0699854), wk = 0.0042373 k( 8) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0042373 k( 9) = ( 0.1142857 -0.0659829 0.0933139), wk = 0.0042373 k( 10) = ( 0.1285714 -0.0742307 0.1049781), wk = 0.0042373 k( 11) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0042373 k( 12) = ( 0.1571429 -0.0907265 0.1283066), wk = 0.0042373 k( 13) = ( 0.1714286 -0.0989743 0.1399708), wk = 0.0042373 k( 14) = ( 0.1857143 -0.1072222 0.1516351), wk = 0.0042373 k( 15) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0042373 k( 16) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0042373 k( 17) = ( 0.2285714 -0.1319658 0.1866278), wk = 0.0042373 k( 18) = ( 0.2428571 -0.1402136 0.1982920), wk = 0.0042373 k( 19) = ( 0.2571429 -0.1484615 0.2099563), wk = 0.0042373 k( 20) = ( 0.2714286 -0.1567094 0.2216205), wk = 0.0042373 k( 21) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0042373 k( 22) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0042373 k( 23) = ( 0.3142857 -0.1814529 0.2566132), wk = 0.0042373 k( 24) = ( 0.3285714 -0.1897008 0.2682774), wk = 0.0042373 k( 25) = ( 0.3428571 -0.1979487 0.2799417), wk = 0.0042373 k( 26) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0042373 k( 27) = ( 0.3714286 -0.2144444 0.3032702), wk = 0.0042373 k( 28) = ( 0.3857143 -0.2226922 0.3149344), wk = 0.0042373 k( 29) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0042373 k( 30) = ( 0.4142857 -0.2391880 0.3382629), wk = 0.0042373 k( 31) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0042373 k( 32) = ( 0.4428571 -0.2556837 0.3615913), wk = 0.0042373 k( 33) = ( 0.4571429 -0.2639316 0.3732556), wk = 0.0042373 k( 34) = ( 0.4714286 -0.2721794 0.3849198), wk = 0.0042373 k( 35) = ( 0.4857143 -0.2804273 0.3965841), wk = 0.0042373 k( 36) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042373 k( 37) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042373 k( 38) = ( 0.5000000 -0.2726376 0.4195885), wk = 0.0042373 k( 39) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0042373 k( 40) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0042373 k( 41) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0042373 k( 42) = ( 0.5000000 -0.2084876 0.4649494), wk = 0.0042373 k( 43) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0042373 k( 44) = ( 0.5000000 -0.1764126 0.4876299), wk = 0.0042373 k( 45) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0042373 k( 46) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0042373 k( 47) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0042373 k( 48) = ( 0.5000000 -0.1122625 0.5329908), wk = 0.0042373 k( 49) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0042373 k( 50) = ( 0.5000000 -0.0801875 0.5556713), wk = 0.0042373 k( 51) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0042373 k( 52) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0042373 k( 53) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0042373 k( 54) = ( 0.5000000 -0.0160375 0.6010322), wk = 0.0042373 k( 55) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042373 k( 56) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042373 k( 57) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0042373 k( 58) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0042373 k( 59) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0042373 k( 60) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0042373 k( 61) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0042373 k( 62) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0042373 k( 63) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0042373 k( 64) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0042373 k( 65) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0042373 k( 66) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0042373 k( 67) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0042373 k( 68) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0042373 k( 69) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042373 k( 70) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042373 k( 71) = ( 0.3648649 0.2106548 0.5958218), wk = 0.0042373 k( 72) = ( 0.3547297 0.2048033 0.5792712), wk = 0.0042373 k( 73) = ( 0.3445946 0.1989518 0.5627206), wk = 0.0042373 k( 74) = ( 0.3344595 0.1931003 0.5461700), wk = 0.0042373 k( 75) = ( 0.3243243 0.1872487 0.5296194), wk = 0.0042373 k( 76) = ( 0.3141892 0.1813972 0.5130688), wk = 0.0042373 k( 77) = ( 0.3040541 0.1755457 0.4965182), wk = 0.0042373 k( 78) = ( 0.2939189 0.1696942 0.4799676), wk = 0.0042373 k( 79) = ( 0.2837838 0.1638426 0.4634170), wk = 0.0042373 k( 80) = ( 0.2736486 0.1579911 0.4468664), wk = 0.0042373 k( 81) = ( 0.2635135 0.1521396 0.4303158), wk = 0.0042373 k( 82) = ( 0.2533784 0.1462881 0.4137652), wk = 0.0042373 k( 83) = ( 0.2432432 0.1404366 0.3972146), wk = 0.0042373 k( 84) = ( 0.2331081 0.1345850 0.3806639), wk = 0.0042373 k( 85) = ( 0.2229730 0.1287335 0.3641133), wk = 0.0042373 k( 86) = ( 0.2128378 0.1228820 0.3475627), wk = 0.0042373 k( 87) = ( 0.2027027 0.1170305 0.3310121), wk = 0.0042373 k( 88) = ( 0.1925676 0.1111789 0.3144615), wk = 0.0042373 k( 89) = ( 0.1824324 0.1053274 0.2979109), wk = 0.0042373 k( 90) = ( 0.1722973 0.0994759 0.2813603), wk = 0.0042373 k( 91) = ( 0.1621622 0.0936244 0.2648097), wk = 0.0042373 k( 92) = ( 0.1520270 0.0877728 0.2482591), wk = 0.0042373 k( 93) = ( 0.1418919 0.0819213 0.2317085), wk = 0.0042373 k( 94) = ( 0.1317568 0.0760698 0.2151579), wk = 0.0042373 k( 95) = ( 0.1216216 0.0702183 0.1986073), wk = 0.0042373 k( 96) = ( 0.1114865 0.0643668 0.1820567), wk = 0.0042373 k( 97) = ( 0.1013514 0.0585152 0.1655061), wk = 0.0042373 k( 98) = ( 0.0912162 0.0526637 0.1489555), wk = 0.0042373 k( 99) = ( 0.0810811 0.0468122 0.1324048), wk = 0.0042373 k( 100) = ( 0.0709459 0.0409607 0.1158542), wk = 0.0042373 k( 101) = ( 0.0608108 0.0351091 0.0993036), wk = 0.0042373 k( 102) = ( 0.0506757 0.0292576 0.0827530), wk = 0.0042373 k( 103) = ( 0.0405405 0.0234061 0.0662024), wk = 0.0042373 k( 104) = ( 0.0304054 0.0175546 0.0496518), wk = 0.0042373 k( 105) = ( 0.0202703 0.0117030 0.0331012), wk = 0.0042373 k( 106) = ( 0.0101351 0.0058515 0.0165506), wk = 0.0042373 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 109) = ( 0.0166667 0.0096225 0.0068041), wk = 0.0042373 k( 110) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0042373 k( 111) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0042373 k( 112) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0042373 k( 113) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0042373 k( 114) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0042373 k( 115) = ( 0.1166667 0.0673575 0.0476290), wk = 0.0042373 k( 116) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0042373 k( 117) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0042373 k( 118) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0042373 k( 119) = ( 0.1833333 0.1058475 0.0748455), wk = 0.0042373 k( 120) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0042373 k( 121) = ( 0.2166667 0.1250926 0.0884538), wk = 0.0042373 k( 122) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0042373 k( 123) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0042373 k( 124) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0042373 k( 125) = ( 0.2833333 0.1635826 0.1156703), wk = 0.0042373 k( 126) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0042373 k( 127) = ( 0.3166667 0.1828276 0.1292786), wk = 0.0042373 k( 128) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0042373 k( 129) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0042373 k( 130) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0042373 k( 131) = ( 0.3833333 0.2213176 0.1564952), wk = 0.0042373 k( 132) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0042373 k( 133) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0042373 k( 134) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0042373 k( 135) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0042373 k( 136) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0042373 k( 137) = ( 0.4833333 0.2790526 0.1973200), wk = 0.0042373 k( 138) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042373 k( 139) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042373 k( 140) = ( 0.5059524 0.2714921 0.2138443), wk = 0.0042373 k( 141) = ( 0.5119048 0.2543091 0.2235645), wk = 0.0042373 k( 142) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0042373 k( 143) = ( 0.5238095 0.2199430 0.2430049), wk = 0.0042373 k( 144) = ( 0.5297619 0.2027599 0.2527251), wk = 0.0042373 k( 145) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0042373 k( 146) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0042373 k( 147) = ( 0.5476190 0.1512108 0.2818857), wk = 0.0042373 k( 148) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0042373 k( 149) = ( 0.5595238 0.1168447 0.3013261), wk = 0.0042373 k( 150) = ( 0.5654762 0.0996617 0.3110463), wk = 0.0042373 k( 151) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0042373 k( 152) = ( 0.5773810 0.0652956 0.3304867), wk = 0.0042373 k( 153) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0042373 k( 154) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0042373 k( 155) = ( 0.5952381 0.0137464 0.3596473), wk = 0.0042373 k( 156) = ( 0.6011905 -0.0034366 0.3693675), wk = 0.0042373 k( 157) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0042373 k( 158) = ( 0.6130952 -0.0378027 0.3888079), wk = 0.0042373 k( 159) = ( 0.6190476 -0.0549857 0.3985281), wk = 0.0042373 k( 160) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042373 k( 161) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042373 k( 162) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0042373 k( 163) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0042373 k( 164) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0042373 k( 165) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0042373 k( 166) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0042373 k( 167) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0042373 k( 168) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0042373 k( 169) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0042373 k( 170) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0042373 k( 171) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0042373 k( 172) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0042373 k( 173) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0042373 k( 174) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042373 k( 175) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0042373 k( 176) = ( 0.5000000 0.0115470 0.5960425), wk = 0.0042373 k( 177) = ( 0.5000000 0.0230940 0.5797126), wk = 0.0042373 k( 178) = ( 0.5000000 0.0346410 0.5633826), wk = 0.0042373 k( 179) = ( 0.5000000 0.0461880 0.5470527), wk = 0.0042373 k( 180) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0042373 k( 181) = ( 0.5000000 0.0692820 0.5143928), wk = 0.0042373 k( 182) = ( 0.5000000 0.0808290 0.4980629), wk = 0.0042373 k( 183) = ( 0.5000000 0.0923760 0.4817330), wk = 0.0042373 k( 184) = ( 0.5000000 0.1039230 0.4654031), wk = 0.0042373 k( 185) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0042373 k( 186) = ( 0.5000000 0.1270171 0.4327432), wk = 0.0042373 k( 187) = ( 0.5000000 0.1385641 0.4164133), wk = 0.0042373 k( 188) = ( 0.5000000 0.1501111 0.4000833), wk = 0.0042373 k( 189) = ( 0.5000000 0.1616581 0.3837534), wk = 0.0042373 k( 190) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0042373 k( 191) = ( 0.5000000 0.1847521 0.3510935), wk = 0.0042373 k( 192) = ( 0.5000000 0.1962991 0.3347636), wk = 0.0042373 k( 193) = ( 0.5000000 0.2078461 0.3184337), wk = 0.0042373 k( 194) = ( 0.5000000 0.2193931 0.3021037), wk = 0.0042373 k( 195) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0042373 k( 196) = ( 0.5000000 0.2424871 0.2694439), wk = 0.0042373 k( 197) = ( 0.5000000 0.2540341 0.2531139), wk = 0.0042373 k( 198) = ( 0.5000000 0.2655811 0.2367840), wk = 0.0042373 k( 199) = ( 0.5000000 0.2771281 0.2204541), wk = 0.0042373 k( 200) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042373 k( 201) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0042373 k( 202) = ( 0.4940476 0.2852385 0.2235645), wk = 0.0042373 k( 203) = ( 0.4880952 0.2818019 0.2430049), wk = 0.0042373 k( 204) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0042373 k( 205) = ( 0.4761905 0.2749287 0.2818857), wk = 0.0042373 k( 206) = ( 0.4702381 0.2714921 0.3013261), wk = 0.0042373 k( 207) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0042373 k( 208) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0042373 k( 209) = ( 0.4523810 0.2611823 0.3596473), wk = 0.0042373 k( 210) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0042373 k( 211) = ( 0.4404762 0.2543090 0.3985281), wk = 0.0042373 k( 212) = ( 0.4345238 0.2508724 0.4179685), wk = 0.0042373 k( 213) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0042373 k( 214) = ( 0.4226190 0.2439992 0.4568493), wk = 0.0042373 k( 215) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0042373 k( 216) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0042373 k( 217) = ( 0.4047619 0.2336894 0.5151705), wk = 0.0042373 k( 218) = ( 0.3988095 0.2302528 0.5346109), wk = 0.0042373 k( 219) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0042373 k( 220) = ( 0.3869048 0.2233796 0.5734917), wk = 0.0042373 k( 221) = ( 0.3809524 0.2199430 0.5929320), wk = 0.0042373 k( 222) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0042373 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0042373 k( 224) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0042373 k( 225) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0042373 k( 226) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0042373 k( 227) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0042373 k( 228) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0042373 k( 229) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0042373 k( 230) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0042373 k( 231) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0042373 k( 232) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0042373 k( 233) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0042373 k( 234) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0042373 k( 235) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0042373 k( 236) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0042373 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 2) = ( 0.0142857 -0.0000000 0.0142857), wk = 0.0042373 k( 3) = ( 0.0285714 0.0000000 0.0285714), wk = 0.0042373 k( 4) = ( 0.0428571 -0.0000000 0.0428571), wk = 0.0042373 k( 5) = ( 0.0571429 0.0000000 0.0571429), wk = 0.0042373 k( 6) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0042373 k( 7) = ( 0.0857143 -0.0000000 0.0857143), wk = 0.0042373 k( 8) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0042373 k( 9) = ( 0.1142857 0.0000000 0.1142857), wk = 0.0042373 k( 10) = ( 0.1285714 -0.0000000 0.1285714), wk = 0.0042373 k( 11) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0042373 k( 12) = ( 0.1571429 -0.0000000 0.1571429), wk = 0.0042373 k( 13) = ( 0.1714286 -0.0000000 0.1714286), wk = 0.0042373 k( 14) = ( 0.1857143 -0.0000000 0.1857143), wk = 0.0042373 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0042373 k( 16) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0042373 k( 17) = ( 0.2285714 -0.0000000 0.2285714), wk = 0.0042373 k( 18) = ( 0.2428571 -0.0000000 0.2428571), wk = 0.0042373 k( 19) = ( 0.2571429 -0.0000000 0.2571429), wk = 0.0042373 k( 20) = ( 0.2714286 0.0000000 0.2714286), wk = 0.0042373 k( 21) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0042373 k( 22) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0042373 k( 23) = ( 0.3142857 -0.0000000 0.3142857), wk = 0.0042373 k( 24) = ( 0.3285714 0.0000000 0.3285714), wk = 0.0042373 k( 25) = ( 0.3428571 -0.0000000 0.3428571), wk = 0.0042373 k( 26) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0042373 k( 27) = ( 0.3714286 -0.0000000 0.3714286), wk = 0.0042373 k( 28) = ( 0.3857143 -0.0000000 0.3857143), wk = 0.0042373 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0042373 k( 30) = ( 0.4142857 -0.0000000 0.4142857), wk = 0.0042373 k( 31) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0042373 k( 32) = ( 0.4428571 -0.0000000 0.4428571), wk = 0.0042373 k( 33) = ( 0.4571429 -0.0000000 0.4571429), wk = 0.0042373 k( 34) = ( 0.4714286 -0.0000000 0.4714286), wk = 0.0042373 k( 35) = ( 0.4857143 0.0000000 0.4857143), wk = 0.0042373 k( 36) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042373 k( 37) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042373 k( 38) = ( 0.5000000 0.0138889 0.5138889), wk = 0.0042373 k( 39) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0042373 k( 40) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0042373 k( 41) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0042373 k( 42) = ( 0.5000000 0.0694444 0.5694444), wk = 0.0042373 k( 43) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0042373 k( 44) = ( 0.5000000 0.0972222 0.5972222), wk = 0.0042373 k( 45) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0042373 k( 46) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0042373 k( 47) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0042373 k( 48) = ( 0.5000000 0.1527778 0.6527778), wk = 0.0042373 k( 49) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0042373 k( 50) = ( 0.5000000 0.1805556 0.6805556), wk = 0.0042373 k( 51) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0042373 k( 52) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0042373 k( 53) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0042373 k( 54) = ( 0.5000000 0.2361111 0.7361111), wk = 0.0042373 k( 55) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042373 k( 56) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042373 k( 57) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0042373 k( 58) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0042373 k( 59) = ( 0.4711538 0.2788461 0.7500000), wk = 0.0042373 k( 60) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0042373 k( 61) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0042373 k( 62) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0042373 k( 63) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0042373 k( 64) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0042373 k( 65) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0042373 k( 66) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0042373 k( 67) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0042373 k( 68) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0042373 k( 69) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042373 k( 70) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042373 k( 71) = ( 0.3648649 0.3648649 0.7297297), wk = 0.0042373 k( 72) = ( 0.3547297 0.3547297 0.7094595), wk = 0.0042373 k( 73) = ( 0.3445946 0.3445946 0.6891892), wk = 0.0042373 k( 74) = ( 0.3344595 0.3344595 0.6689189), wk = 0.0042373 k( 75) = ( 0.3243243 0.3243243 0.6486486), wk = 0.0042373 k( 76) = ( 0.3141892 0.3141892 0.6283784), wk = 0.0042373 k( 77) = ( 0.3040541 0.3040541 0.6081081), wk = 0.0042373 k( 78) = ( 0.2939189 0.2939189 0.5878378), wk = 0.0042373 k( 79) = ( 0.2837838 0.2837838 0.5675676), wk = 0.0042373 k( 80) = ( 0.2736486 0.2736486 0.5472973), wk = 0.0042373 k( 81) = ( 0.2635135 0.2635135 0.5270270), wk = 0.0042373 k( 82) = ( 0.2533784 0.2533784 0.5067568), wk = 0.0042373 k( 83) = ( 0.2432432 0.2432432 0.4864865), wk = 0.0042373 k( 84) = ( 0.2331081 0.2331081 0.4662162), wk = 0.0042373 k( 85) = ( 0.2229730 0.2229730 0.4459459), wk = 0.0042373 k( 86) = ( 0.2128378 0.2128378 0.4256757), wk = 0.0042373 k( 87) = ( 0.2027027 0.2027027 0.4054054), wk = 0.0042373 k( 88) = ( 0.1925676 0.1925676 0.3851351), wk = 0.0042373 k( 89) = ( 0.1824324 0.1824324 0.3648649), wk = 0.0042373 k( 90) = ( 0.1722973 0.1722973 0.3445946), wk = 0.0042373 k( 91) = ( 0.1621622 0.1621622 0.3243243), wk = 0.0042373 k( 92) = ( 0.1520270 0.1520270 0.3040541), wk = 0.0042373 k( 93) = ( 0.1418919 0.1418919 0.2837838), wk = 0.0042373 k( 94) = ( 0.1317568 0.1317568 0.2635135), wk = 0.0042373 k( 95) = ( 0.1216216 0.1216216 0.2432432), wk = 0.0042373 k( 96) = ( 0.1114865 0.1114865 0.2229730), wk = 0.0042373 k( 97) = ( 0.1013514 0.1013513 0.2027027), wk = 0.0042373 k( 98) = ( 0.0912162 0.0912162 0.1824324), wk = 0.0042373 k( 99) = ( 0.0810811 0.0810811 0.1621622), wk = 0.0042373 k( 100) = ( 0.0709459 0.0709459 0.1418919), wk = 0.0042373 k( 101) = ( 0.0608108 0.0608108 0.1216216), wk = 0.0042373 k( 102) = ( 0.0506757 0.0506757 0.1013514), wk = 0.0042373 k( 103) = ( 0.0405405 0.0405405 0.0810811), wk = 0.0042373 k( 104) = ( 0.0304054 0.0304054 0.0608108), wk = 0.0042373 k( 105) = ( 0.0202703 0.0202703 0.0405405), wk = 0.0042373 k( 106) = ( 0.0101351 0.0101351 0.0202703), wk = 0.0042373 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 109) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0042373 k( 110) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0042373 k( 111) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0042373 k( 112) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0042373 k( 113) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0042373 k( 114) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0042373 k( 115) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0042373 k( 116) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0042373 k( 117) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0042373 k( 118) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0042373 k( 119) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0042373 k( 120) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0042373 k( 121) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0042373 k( 122) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0042373 k( 123) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0042373 k( 124) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0042373 k( 125) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0042373 k( 126) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0042373 k( 127) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0042373 k( 128) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0042373 k( 129) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0042373 k( 130) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0042373 k( 131) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0042373 k( 132) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0042373 k( 133) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0042373 k( 134) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0042373 k( 135) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0042373 k( 136) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0042373 k( 137) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0042373 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042373 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042373 k( 140) = ( 0.5059524 0.4880952 0.5059524), wk = 0.0042373 k( 141) = ( 0.5119048 0.4761905 0.5119048), wk = 0.0042373 k( 142) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0042373 k( 143) = ( 0.5238095 0.4523809 0.5238095), wk = 0.0042373 k( 144) = ( 0.5297619 0.4404762 0.5297619), wk = 0.0042373 k( 145) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0042373 k( 146) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0042373 k( 147) = ( 0.5476190 0.4047619 0.5476190), wk = 0.0042373 k( 148) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0042373 k( 149) = ( 0.5595238 0.3809524 0.5595238), wk = 0.0042373 k( 150) = ( 0.5654762 0.3690476 0.5654762), wk = 0.0042373 k( 151) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0042373 k( 152) = ( 0.5773810 0.3452381 0.5773810), wk = 0.0042373 k( 153) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0042373 k( 154) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0042373 k( 155) = ( 0.5952381 0.3095238 0.5952381), wk = 0.0042373 k( 156) = ( 0.6011905 0.2976190 0.6011905), wk = 0.0042373 k( 157) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0042373 k( 158) = ( 0.6130952 0.2738095 0.6130952), wk = 0.0042373 k( 159) = ( 0.6190476 0.2619048 0.6190476), wk = 0.0042373 k( 160) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042373 k( 161) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042373 k( 162) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0042373 k( 163) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0042373 k( 164) = ( 0.5961538 0.2500000 0.6538461), wk = 0.0042373 k( 165) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0042373 k( 166) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0042373 k( 167) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0042373 k( 168) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0042373 k( 169) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0042373 k( 170) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0042373 k( 171) = ( 0.5288462 0.2500000 0.7211538), wk = 0.0042373 k( 172) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0042373 k( 173) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0042373 k( 174) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042373 k( 175) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0042373 k( 176) = ( 0.5000000 0.2600000 0.7400000), wk = 0.0042373 k( 177) = ( 0.5000000 0.2700000 0.7300000), wk = 0.0042373 k( 178) = ( 0.5000000 0.2800000 0.7200000), wk = 0.0042373 k( 179) = ( 0.5000000 0.2900000 0.7100000), wk = 0.0042373 k( 180) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0042373 k( 181) = ( 0.5000000 0.3100000 0.6900000), wk = 0.0042373 k( 182) = ( 0.5000000 0.3200000 0.6800000), wk = 0.0042373 k( 183) = ( 0.5000000 0.3300000 0.6700000), wk = 0.0042373 k( 184) = ( 0.5000000 0.3400000 0.6600000), wk = 0.0042373 k( 185) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0042373 k( 186) = ( 0.5000000 0.3600000 0.6400000), wk = 0.0042373 k( 187) = ( 0.5000000 0.3700000 0.6300000), wk = 0.0042373 k( 188) = ( 0.5000000 0.3800000 0.6200000), wk = 0.0042373 k( 189) = ( 0.5000000 0.3900000 0.6100000), wk = 0.0042373 k( 190) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0042373 k( 191) = ( 0.5000000 0.4100000 0.5900000), wk = 0.0042373 k( 192) = ( 0.5000000 0.4200000 0.5800000), wk = 0.0042373 k( 193) = ( 0.5000000 0.4300000 0.5700000), wk = 0.0042373 k( 194) = ( 0.5000000 0.4400000 0.5600000), wk = 0.0042373 k( 195) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0042373 k( 196) = ( 0.5000000 0.4600000 0.5400000), wk = 0.0042373 k( 197) = ( 0.5000000 0.4700000 0.5300000), wk = 0.0042373 k( 198) = ( 0.5000000 0.4800000 0.5200000), wk = 0.0042373 k( 199) = ( 0.5000000 0.4900000 0.5100000), wk = 0.0042373 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042373 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042373 k( 202) = ( 0.4940476 0.4940476 0.5119048), wk = 0.0042373 k( 203) = ( 0.4880952 0.4880952 0.5238095), wk = 0.0042373 k( 204) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0042373 k( 205) = ( 0.4761905 0.4761905 0.5476190), wk = 0.0042373 k( 206) = ( 0.4702381 0.4702381 0.5595238), wk = 0.0042373 k( 207) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0042373 k( 208) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0042373 k( 209) = ( 0.4523810 0.4523809 0.5952381), wk = 0.0042373 k( 210) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0042373 k( 211) = ( 0.4404762 0.4404762 0.6190476), wk = 0.0042373 k( 212) = ( 0.4345238 0.4345238 0.6309524), wk = 0.0042373 k( 213) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0042373 k( 214) = ( 0.4226190 0.4226190 0.6547619), wk = 0.0042373 k( 215) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0042373 k( 216) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0042373 k( 217) = ( 0.4047619 0.4047619 0.6904762), wk = 0.0042373 k( 218) = ( 0.3988095 0.3988095 0.7023810), wk = 0.0042373 k( 219) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0042373 k( 220) = ( 0.3869048 0.3869048 0.7261905), wk = 0.0042373 k( 221) = ( 0.3809524 0.3809524 0.7380952), wk = 0.0042373 k( 222) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0042373 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0042373 k( 224) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0042373 k( 225) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0042373 k( 226) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0042373 k( 227) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0042373 k( 228) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0042373 k( 229) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0042373 k( 230) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0042373 k( 231) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0042373 k( 232) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0042373 k( 233) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0042373 k( 234) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0042373 k( 235) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0042373 k( 236) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0042373 Dense grid: 126165 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 900, 40) NL pseudopotentials 1.51 Mb ( 450, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3505) G-vector shells 0.01 Mb ( 746) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 900, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.27 Mb ( 220, 2, 40) The potential is recalculated from file : ./Cs3Sb.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.9 secs Computing kpt #: 3 total cpu time spent up to now is 6.2 secs Computing kpt #: 4 total cpu time spent up to now is 7.5 secs Computing kpt #: 5 total cpu time spent up to now is 8.9 secs Computing kpt #: 6 total cpu time spent up to now is 10.0 secs Computing kpt #: 7 total cpu time spent up to now is 11.2 secs Computing kpt #: 8 total cpu time spent up to now is 12.4 secs Computing kpt #: 9 total cpu time spent up to now is 13.5 secs Computing kpt #: 10 total cpu time spent up to now is 14.6 secs Computing kpt #: 11 total cpu time spent up to now is 15.7 secs Computing kpt #: 12 total cpu time spent up to now is 16.8 secs Computing kpt #: 13 total cpu time spent up to now is 17.9 secs Computing kpt #: 14 total cpu time spent up to now is 18.9 secs Computing kpt #: 15 total cpu time spent up to now is 20.0 secs Computing kpt #: 16 total cpu time spent up to now is 21.0 secs Computing kpt #: 17 total cpu time spent up to now is 22.0 secs Computing kpt #: 18 total cpu time spent up to now is 23.0 secs Computing kpt #: 19 total cpu time spent up to now is 24.0 secs Computing kpt #: 20 total cpu time spent up to now is 25.0 secs Computing kpt #: 21 total cpu time spent up to now is 26.1 secs Computing kpt #: 22 total cpu time spent up to now is 27.3 secs Computing kpt #: 23 total cpu time spent up to now is 28.3 secs Computing kpt #: 24 total cpu time spent up to now is 29.4 secs Computing kpt #: 25 total cpu time spent up to now is 30.5 secs Computing kpt #: 26 total cpu time spent up to now is 32.0 secs Computing kpt #: 27 total cpu time spent up to now is 33.5 secs Computing kpt #: 28 total cpu time spent up to now is 34.8 secs Computing kpt #: 29 total cpu time spent up to now is 36.1 secs Computing kpt #: 30 total cpu time spent up to now is 37.4 secs Computing kpt #: 31 total cpu time spent up to now is 38.8 secs Computing kpt #: 32 total cpu time spent up to now is 40.2 secs Computing kpt #: 33 total cpu time spent up to now is 41.4 secs Computing kpt #: 34 total cpu time spent up to now is 42.8 secs Computing kpt #: 35 total cpu time spent up to now is 44.2 secs Computing kpt #: 36 total cpu time spent up to now is 45.6 secs Computing kpt #: 37 total cpu time spent up to now is 46.9 secs Computing kpt #: 38 total cpu time spent up to now is 48.4 secs Computing kpt #: 39 total cpu time spent up to now is 49.8 secs Computing kpt #: 40 total cpu time spent up to now is 51.2 secs Computing kpt #: 41 total cpu time spent up to now is 52.7 secs Computing kpt #: 42 total cpu time spent up to now is 54.1 secs Computing kpt #: 43 total cpu time spent up to now is 55.7 secs Computing kpt #: 44 total cpu time spent up to now is 57.2 secs Computing kpt #: 45 total cpu time spent up to now is 58.7 secs Computing kpt #: 46 total cpu time spent up to now is 60.2 secs Computing kpt #: 47 total cpu time spent up to now is 61.8 secs Computing kpt #: 48 total cpu time spent up to now is 63.5 secs Computing kpt #: 49 total cpu time spent up to now is 64.9 secs Computing kpt #: 50 total cpu time spent up to now is 66.1 secs Computing kpt #: 51 total cpu time spent up to now is 67.3 secs Computing kpt #: 52 total cpu time spent up to now is 68.5 secs Computing kpt #: 53 total cpu time spent up to now is 69.6 secs Computing kpt #: 54 total cpu time spent up to now is 70.6 secs Computing kpt #: 55 total cpu time spent up to now is 71.7 secs Computing kpt #: 56 total cpu time spent up to now is 72.7 secs Computing kpt #: 57 total cpu time spent up to now is 73.8 secs Computing kpt #: 58 total cpu time spent up to now is 74.9 secs Computing kpt #: 59 total cpu time spent up to now is 76.0 secs Computing kpt #: 60 total cpu time spent up to now is 77.1 secs Computing kpt #: 61 total cpu time spent up to now is 78.3 secs Computing kpt #: 62 total cpu time spent up to now is 79.6 secs Computing kpt #: 63 total cpu time spent up to now is 81.1 secs Computing kpt #: 64 total cpu time spent up to now is 82.6 secs Computing kpt #: 65 total cpu time spent up to now is 84.1 secs Computing kpt #: 66 total cpu time spent up to now is 85.6 secs Computing kpt #: 67 total cpu time spent up to now is 87.1 secs Computing kpt #: 68 total cpu time spent up to now is 88.5 secs Computing kpt #: 69 total cpu time spent up to now is 89.7 secs Computing kpt #: 70 total cpu time spent up to now is 90.9 secs Computing kpt #: 71 total cpu time spent up to now is 92.1 secs Computing kpt #: 72 total cpu time spent up to now is 93.3 secs Computing kpt #: 73 total cpu time spent up to now is 94.5 secs Computing kpt #: 74 total cpu time spent up to now is 95.7 secs Computing kpt #: 75 total cpu time spent up to now is 96.9 secs Computing kpt #: 76 total cpu time spent up to now is 98.2 secs Computing kpt #: 77 total cpu time spent up to now is 99.6 secs Computing kpt #: 78 total cpu time spent up to now is 101.0 secs Computing kpt #: 79 total cpu time spent up to now is 102.4 secs Computing kpt #: 80 total cpu time spent up to now is 103.8 secs Computing kpt #: 81 total cpu time spent up to now is 105.3 secs Computing kpt #: 82 total cpu time spent up to now is 106.8 secs Computing kpt #: 83 total cpu time spent up to now is 108.3 secs Computing kpt #: 84 total cpu time spent up to now is 109.7 secs Computing kpt #: 85 total cpu time spent up to now is 110.9 secs Computing kpt #: 86 total cpu time spent up to now is 112.2 secs Computing kpt #: 87 total cpu time spent up to now is 113.4 secs Computing kpt #: 88 total cpu time spent up to now is 114.6 secs Computing kpt #: 89 total cpu time spent up to now is 115.7 secs Computing kpt #: 90 total cpu time spent up to now is 116.8 secs Computing kpt #: 91 total cpu time spent up to now is 118.0 secs Computing kpt #: 92 total cpu time spent up to now is 119.1 secs Computing kpt #: 93 total cpu time spent up to now is 120.2 secs Computing kpt #: 94 total cpu time spent up to now is 121.3 secs Computing kpt #: 95 total cpu time spent up to now is 122.5 secs Computing kpt #: 96 total cpu time spent up to now is 123.7 secs Computing kpt #: 97 total cpu time spent up to now is 124.9 secs Computing kpt #: 98 total cpu time spent up to now is 126.1 secs Computing kpt #: 99 total cpu time spent up to now is 127.3 secs Computing kpt #: 100 total cpu time spent up to now is 128.6 secs Computing kpt #: 101 total cpu time spent up to now is 130.0 secs Computing kpt #: 102 total cpu time spent up to now is 131.3 secs Computing kpt #: 103 total cpu time spent up to now is 132.7 secs Computing kpt #: 104 total cpu time spent up to now is 133.9 secs Computing kpt #: 105 total cpu time spent up to now is 135.1 secs Computing kpt #: 106 total cpu time spent up to now is 136.3 secs Computing kpt #: 107 total cpu time spent up to now is 137.3 secs Computing kpt #: 108 total cpu time spent up to now is 138.4 secs Computing kpt #: 109 total cpu time spent up to now is 139.5 secs Computing kpt #: 110 total cpu time spent up to now is 140.7 secs Computing kpt #: 111 total cpu time spent up to now is 141.9 secs Computing kpt #: 112 total cpu time spent up to now is 143.3 secs Computing kpt #: 113 total cpu time spent up to now is 144.5 secs Computing kpt #: 114 total cpu time spent up to now is 145.7 secs Computing kpt #: 115 total cpu time spent up to now is 147.0 secs Computing kpt #: 116 total cpu time spent up to now is 148.7 secs Computing kpt #: 117 total cpu time spent up to now is 150.2 secs Computing kpt #: 118 total cpu time spent up to now is 151.4 secs Computing kpt #: 119 total cpu time spent up to now is 152.5 secs Computing kpt #: 120 total cpu time spent up to now is 153.6 secs Computing kpt #: 121 total cpu time spent up to now is 154.8 secs Computing kpt #: 122 total cpu time spent up to now is 155.9 secs Computing kpt #: 123 total cpu time spent up to now is 157.0 secs Computing kpt #: 124 total cpu time spent up to now is 158.2 secs Computing kpt #: 125 total cpu time spent up to now is 159.3 secs Computing kpt #: 126 total cpu time spent up to now is 160.5 secs Computing kpt #: 127 total cpu time spent up to now is 161.8 secs Computing kpt #: 128 total cpu time spent up to now is 162.9 secs Computing kpt #: 129 total cpu time spent up to now is 164.2 secs Computing kpt #: 130 total cpu time spent up to now is 165.6 secs Computing kpt #: 131 total cpu time spent up to now is 166.8 secs Computing kpt #: 132 total cpu time spent up to now is 168.1 secs Computing kpt #: 133 total cpu time spent up to now is 169.4 secs Computing kpt #: 134 total cpu time spent up to now is 170.7 secs Computing kpt #: 135 total cpu time spent up to now is 172.1 secs Computing kpt #: 136 total cpu time spent up to now is 173.6 secs Computing kpt #: 137 total cpu time spent up to now is 175.3 secs Computing kpt #: 138 total cpu time spent up to now is 176.9 secs Computing kpt #: 139 total cpu time spent up to now is 178.6 secs Computing kpt #: 140 total cpu time spent up to now is 180.2 secs Computing kpt #: 141 total cpu time spent up to now is 181.8 secs Computing kpt #: 142 total cpu time spent up to now is 183.4 secs Computing kpt #: 143 total cpu time spent up to now is 184.9 secs Computing kpt #: 144 total cpu time spent up to now is 186.5 secs Computing kpt #: 145 total cpu time spent up to now is 187.8 secs Computing kpt #: 146 total cpu time spent up to now is 189.0 secs Computing kpt #: 147 total cpu time spent up to now is 190.3 secs Computing kpt #: 148 total cpu time spent up to now is 191.5 secs Computing kpt #: 149 total cpu time spent up to now is 192.7 secs Computing kpt #: 150 total cpu time spent up to now is 194.0 secs Computing kpt #: 151 total cpu time spent up to now is 195.2 secs Computing kpt #: 152 total cpu time spent up to now is 196.4 secs Computing kpt #: 153 total cpu time spent up to now is 197.5 secs Computing kpt #: 154 total cpu time spent up to now is 198.7 secs Computing kpt #: 155 total cpu time spent up to now is 199.9 secs Computing kpt #: 156 total cpu time spent up to now is 201.1 secs Computing kpt #: 157 total cpu time spent up to now is 202.3 secs Computing kpt #: 158 total cpu time spent up to now is 203.5 secs Computing kpt #: 159 total cpu time spent up to now is 204.6 secs Computing kpt #: 160 total cpu time spent up to now is 205.8 secs Computing kpt #: 161 total cpu time spent up to now is 207.0 secs Computing kpt #: 162 total cpu time spent up to now is 208.4 secs Computing kpt #: 163 total cpu time spent up to now is 209.8 secs Computing kpt #: 164 total cpu time spent up to now is 211.3 secs Computing kpt #: 165 total cpu time spent up to now is 212.8 secs Computing kpt #: 166 total cpu time spent up to now is 214.3 secs Computing kpt #: 167 total cpu time spent up to now is 215.8 secs Computing kpt #: 168 total cpu time spent up to now is 217.1 secs Computing kpt #: 169 total cpu time spent up to now is 218.3 secs Computing kpt #: 170 total cpu time spent up to now is 219.4 secs Computing kpt #: 171 total cpu time spent up to now is 220.5 secs Computing kpt #: 172 total cpu time spent up to now is 221.6 secs Computing kpt #: 173 total cpu time spent up to now is 222.7 secs Computing kpt #: 174 total cpu time spent up to now is 223.7 secs Computing kpt #: 175 total cpu time spent up to now is 224.8 secs Computing kpt #: 176 total cpu time spent up to now is 225.8 secs Computing kpt #: 177 total cpu time spent up to now is 226.9 secs Computing kpt #: 178 total cpu time spent up to now is 228.0 secs Computing kpt #: 179 total cpu time spent up to now is 229.2 secs Computing kpt #: 180 total cpu time spent up to now is 230.4 secs Computing kpt #: 181 total cpu time spent up to now is 231.6 secs Computing kpt #: 182 total cpu time spent up to now is 233.0 secs Computing kpt #: 183 total cpu time spent up to now is 234.5 secs Computing kpt #: 184 total cpu time spent up to now is 236.0 secs Computing kpt #: 185 total cpu time spent up to now is 237.4 secs Computing kpt #: 186 total cpu time spent up to now is 238.8 secs Computing kpt #: 187 total cpu time spent up to now is 240.2 secs Computing kpt #: 188 total cpu time spent up to now is 241.5 secs Computing kpt #: 189 total cpu time spent up to now is 242.8 secs Computing kpt #: 190 total cpu time spent up to now is 244.0 secs Computing kpt #: 191 total cpu time spent up to now is 245.3 secs Computing kpt #: 192 total cpu time spent up to now is 246.6 secs Computing kpt #: 193 total cpu time spent up to now is 248.0 secs Computing kpt #: 194 total cpu time spent up to now is 249.4 secs Computing kpt #: 195 total cpu time spent up to now is 251.0 secs Computing kpt #: 196 total cpu time spent up to now is 252.7 secs Computing kpt #: 197 total cpu time spent up to now is 254.3 secs Computing kpt #: 198 total cpu time spent up to now is 256.0 secs Computing kpt #: 199 total cpu time spent up to now is 257.7 secs Computing kpt #: 200 total cpu time spent up to now is 259.4 secs Computing kpt #: 201 total cpu time spent up to now is 261.1 secs Computing kpt #: 202 total cpu time spent up to now is 262.8 secs Computing kpt #: 203 total cpu time spent up to now is 264.4 secs Computing kpt #: 204 total cpu time spent up to now is 265.9 secs Computing kpt #: 205 total cpu time spent up to now is 267.5 secs Computing kpt #: 206 total cpu time spent up to now is 269.2 secs Computing kpt #: 207 total cpu time spent up to now is 270.5 secs Computing kpt #: 208 total cpu time spent up to now is 271.8 secs Computing kpt #: 209 total cpu time spent up to now is 273.1 secs Computing kpt #: 210 total cpu time spent up to now is 274.3 secs Computing kpt #: 211 total cpu time spent up to now is 275.5 secs Computing kpt #: 212 total cpu time spent up to now is 276.7 secs Computing kpt #: 213 total cpu time spent up to now is 277.9 secs Computing kpt #: 214 total cpu time spent up to now is 279.0 secs Computing kpt #: 215 total cpu time spent up to now is 280.2 secs Computing kpt #: 216 total cpu time spent up to now is 281.4 secs Computing kpt #: 217 total cpu time spent up to now is 282.6 secs Computing kpt #: 218 total cpu time spent up to now is 283.8 secs Computing kpt #: 219 total cpu time spent up to now is 285.0 secs Computing kpt #: 220 total cpu time spent up to now is 286.2 secs Computing kpt #: 221 total cpu time spent up to now is 287.4 secs Computing kpt #: 222 total cpu time spent up to now is 288.5 secs Computing kpt #: 223 total cpu time spent up to now is 289.7 secs Computing kpt #: 224 total cpu time spent up to now is 290.9 secs Computing kpt #: 225 total cpu time spent up to now is 292.1 secs Computing kpt #: 226 total cpu time spent up to now is 293.3 secs Computing kpt #: 227 total cpu time spent up to now is 294.5 secs Computing kpt #: 228 total cpu time spent up to now is 295.7 secs Computing kpt #: 229 total cpu time spent up to now is 297.1 secs Computing kpt #: 230 total cpu time spent up to now is 298.5 secs Computing kpt #: 231 total cpu time spent up to now is 299.9 secs Computing kpt #: 232 total cpu time spent up to now is 301.3 secs Computing kpt #: 233 total cpu time spent up to now is 302.7 secs Computing kpt #: 234 total cpu time spent up to now is 304.1 secs Computing kpt #: 235 total cpu time spent up to now is 305.5 secs Computing kpt #: 236 total cpu time spent up to now is 306.9 secs ethr = 3.13E-08, avg # of iterations = 39.3 total cpu time spent up to now is 306.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -16.2695 -16.2695 -15.3538 -15.3538 -15.3069 -15.3069 -5.1312 -5.1312 -4.3127 -4.3127 -3.9239 -3.9239 -3.7318 -3.7318 -3.7318 -3.7318 -2.9333 -2.9333 -2.9333 -2.9333 -2.4001 -2.4001 -2.4001 -2.4001 -1.2569 -1.2569 5.2182 5.2182 5.6654 5.6654 5.6654 5.6654 6.9414 6.9414 6.9414 6.9414 6.9536 6.9536 8.9927 8.9927 k = 0.0143-0.0082 0.0117 ( 15689 PWs) bands (ev): -16.2694 -16.2694 -15.3538 -15.3538 -15.3070 -15.3070 -5.1312 -5.1312 -4.3133 -4.3133 -3.9245 -3.9245 -3.7319 -3.7319 -3.7311 -3.7311 -2.9329 -2.9329 -2.9325 -2.9325 -2.4016 -2.4016 -2.4001 -2.4001 -1.2556 -1.2556 5.2171 5.2171 5.6603 5.6603 5.6661 5.6661 6.9427 6.9427 6.9464 6.9464 6.9628 6.9628 8.9907 8.9907 k = 0.0286-0.0165 0.0233 ( 15741 PWs) bands (ev): -16.2692 -16.2692 -15.3538 -15.3538 -15.3072 -15.3072 -5.1311 -5.1311 -4.3148 -4.3148 -3.9261 -3.9261 -3.7321 -3.7321 -3.7290 -3.7290 -2.9316 -2.9316 -2.9302 -2.9302 -2.4062 -2.4062 -2.4003 -2.4003 -1.2516 -1.2516 5.2139 5.2139 5.6460 5.6460 5.6682 5.6682 6.9466 6.9466 6.9578 6.9578 6.9932 6.9932 8.9846 8.9846 k = 0.0429-0.0247 0.0350 ( 15777 PWs) bands (ev): -16.2689 -16.2689 -15.3540 -15.3540 -15.3074 -15.3074 -5.1310 -5.1310 -4.3173 -4.3173 -3.9289 -3.9289 -3.7325 -3.7325 -3.7256 -3.7256 -2.9296 -2.9296 -2.9264 -2.9264 -2.4136 -2.4136 -2.4006 -2.4006 -1.2452 -1.2452 5.2080 5.2080 5.6249 5.6249 5.6717 5.6717 6.9530 6.9530 6.9747 6.9747 7.0436 7.0436 8.9741 8.9741 k = 0.0571-0.0330 0.0467 ( 15781 PWs) bands (ev): -16.2685 -16.2685 -15.3541 -15.3541 -15.3078 -15.3078 -5.1308 -5.1308 -4.3208 -4.3208 -3.9327 -3.9327 -3.7331 -3.7331 -3.7208 -3.7208 -2.9267 -2.9267 -2.9210 -2.9210 -2.4238 -2.4238 -2.4009 -2.4009 -1.2364 -1.2364 5.1988 5.1988 5.6001 5.6001 5.6766 5.6766 6.9621 6.9621 6.9979 6.9979 7.1107 7.1107 8.9585 8.9585 k = 0.0714-0.0412 0.0583 ( 15805 PWs) bands (ev): -16.2679 -16.2679 -15.3543 -15.3543 -15.3083 -15.3083 -5.1306 -5.1306 -4.3253 -4.3253 -3.9376 -3.9376 -3.7337 -3.7337 -3.7147 -3.7147 -2.9232 -2.9232 -2.9142 -2.9142 -2.4363 -2.4363 -2.4014 -2.4014 -1.2256 -1.2256 5.1856 5.1856 5.5751 5.5751 5.6828 5.6828 6.9737 6.9737 7.0273 7.0273 7.1915 7.1915 8.9366 8.9366 k = 0.0857-0.0495 0.0700 ( 15793 PWs) bands (ev): -16.2673 -16.2673 -15.3545 -15.3545 -15.3089 -15.3089 -5.1304 -5.1304 -4.3305 -4.3305 -3.9435 -3.9435 -3.7343 -3.7343 -3.7074 -3.7074 -2.9190 -2.9190 -2.9061 -2.9060 -2.4510 -2.4510 -2.4020 -2.4020 -1.2130 -1.2130 5.1677 5.1677 5.5528 5.5528 5.6904 5.6904 6.9879 6.9879 7.0628 7.0628 7.2835 7.2835 8.9073 8.9073 k = 0.1000-0.0577 0.0816 ( 15801 PWs) bands (ev): -16.2665 -16.2665 -15.3548 -15.3548 -15.3096 -15.3096 -5.1300 -5.1300 -4.3366 -4.3366 -3.9504 -3.9504 -3.7349 -3.7349 -3.6989 -3.6989 -2.9144 -2.9144 -2.8965 -2.8965 -2.4675 -2.4675 -2.4028 -2.4028 -1.1990 -1.1990 5.1451 5.1451 5.5354 5.5354 5.6992 5.6992 7.0046 7.0046 7.1044 7.1044 7.3844 7.3844 8.8691 8.8691 k = 0.1143-0.0660 0.0933 ( 15801 PWs) bands (ev): -16.2656 -16.2656 -15.3551 -15.3551 -15.3104 -15.3104 -5.1297 -5.1297 -4.3434 -4.3434 -3.9583 -3.9583 -3.7355 -3.7355 -3.6892 -3.6892 -2.9093 -2.9093 -2.8858 -2.8858 -2.4853 -2.4853 -2.4037 -2.4037 -1.1839 -1.1839 5.1183 5.1183 5.5237 5.5237 5.7093 5.7093 7.0240 7.0240 7.1517 7.1517 7.4923 7.4923 8.8213 8.8213 k = 0.1286-0.0742 0.1050 ( 15797 PWs) bands (ev): -16.2646 -16.2646 -15.3555 -15.3555 -15.3113 -15.3113 -5.1293 -5.1293 -4.3508 -4.3508 -3.9672 -3.9672 -3.7361 -3.7361 -3.6785 -3.6785 -2.9040 -2.9040 -2.8739 -2.8739 -2.5042 -2.5042 -2.4048 -2.4048 -1.1679 -1.1679 5.0885 5.0885 5.5180 5.5180 5.7205 5.7205 7.0459 7.0459 7.2046 7.2046 7.6058 7.6058 8.7638 8.7638 k = 0.1429-0.0825 0.1166 ( 15813 PWs) bands (ev): -16.2636 -16.2636 -15.3558 -15.3558 -15.3122 -15.3122 -5.1289 -5.1289 -4.3588 -4.3588 -3.9768 -3.9768 -3.7365 -3.7365 -3.6668 -3.6668 -2.8986 -2.8986 -2.8609 -2.8609 -2.5237 -2.5237 -2.4061 -2.4061 -1.1514 -1.1514 5.0571 5.0571 5.5176 5.5176 5.7329 5.7329 7.0703 7.0703 7.2626 7.2626 7.7235 7.7235 8.6974 8.6974 k = 0.1571-0.0907 0.1283 ( 15805 PWs) bands (ev): -16.2624 -16.2624 -15.3563 -15.3563 -15.3132 -15.3132 -5.1284 -5.1284 -4.3672 -4.3672 -3.9872 -3.9872 -3.7368 -3.7368 -3.6543 -3.6543 -2.8932 -2.8932 -2.8469 -2.8469 -2.5436 -2.5436 -2.4076 -2.4076 -1.1347 -1.1347 5.0258 5.0258 5.5216 5.5216 5.7464 5.7464 7.0974 7.0974 7.3256 7.3256 7.8441 7.8441 8.6233 8.6233 k = 0.1714-0.0990 0.1400 ( 15805 PWs) bands (ev): -16.2612 -16.2612 -15.3567 -15.3567 -15.3143 -15.3143 -5.1279 -5.1279 -4.3760 -4.3760 -3.9983 -3.9983 -3.7370 -3.7370 -3.6409 -3.6409 -2.8880 -2.8880 -2.8321 -2.8321 -2.5634 -2.5634 -2.4092 -2.4092 -1.1181 -1.1181 4.9958 4.9958 5.5294 5.5294 5.7608 5.7608 7.1269 7.1269 7.3930 7.3930 7.9662 7.9662 8.5429 8.5429 k = 0.1857-0.1072 0.1516 ( 15813 PWs) bands (ev): -16.2599 -16.2599 -15.3571 -15.3571 -15.3154 -15.3154 -5.1274 -5.1274 -4.3850 -4.3850 -4.0099 -4.0099 -3.7371 -3.7371 -3.6267 -3.6267 -2.8832 -2.8832 -2.8166 -2.8166 -2.5827 -2.5827 -2.4111 -2.4111 -1.1017 -1.1017 4.9681 4.9681 5.5402 5.5402 5.7762 5.7762 7.1590 7.1590 7.4644 7.4644 8.0885 8.0885 8.4574 8.4574 k = 0.2000-0.1155 0.1633 ( 15801 PWs) bands (ev): -16.2586 -16.2586 -15.3576 -15.3576 -15.3166 -15.3166 -5.1268 -5.1268 -4.3943 -4.3943 -4.0220 -4.0220 -3.7371 -3.7371 -3.6120 -3.6120 -2.8790 -2.8790 -2.8003 -2.8003 -2.6013 -2.6013 -2.4133 -2.4133 -1.0858 -1.0858 4.9437 4.9437 5.5535 5.5535 5.7923 5.7923 7.1936 7.1936 7.5392 7.5392 8.2091 8.2091 8.3683 8.3683 k = 0.2143-0.1237 0.1750 ( 15789 PWs) bands (ev): -16.2572 -16.2572 -15.3581 -15.3581 -15.3178 -15.3178 -5.1262 -5.1262 -4.4037 -4.4037 -4.0344 -4.0344 -3.7369 -3.7369 -3.5968 -3.5968 -2.8756 -2.8756 -2.7836 -2.7836 -2.6188 -2.6188 -2.4156 -2.4156 -1.0706 -1.0706 4.9231 4.9231 5.5687 5.5687 5.8091 5.8091 7.2307 7.2307 7.6168 7.6168 8.2766 8.2766 8.3256 8.3256 k = 0.2286-0.1320 0.1866 ( 15781 PWs) bands (ev): -16.2558 -16.2558 -15.3586 -15.3586 -15.3190 -15.3190 -5.1256 -5.1256 -4.4132 -4.4132 -4.0472 -4.0472 -3.7367 -3.7367 -3.5811 -3.5811 -2.8732 -2.8732 -2.7665 -2.7665 -2.6348 -2.6348 -2.4182 -2.4182 -1.0562 -1.0562 4.9066 4.9066 5.5855 5.5855 5.8266 5.8266 7.2704 7.2704 7.6963 7.6963 8.1836 8.1836 8.4344 8.4344 k = 0.2429-0.1402 0.1983 ( 15757 PWs) bands (ev): -16.2544 -16.2544 -15.3591 -15.3591 -15.3203 -15.3203 -5.1250 -5.1250 -4.4226 -4.4226 -4.0600 -4.0600 -3.7364 -3.7364 -3.5652 -3.5652 -2.8720 -2.8720 -2.7491 -2.7491 -2.6490 -2.6490 -2.4210 -2.4210 -1.0426 -1.0426 4.8947 4.8947 5.6037 5.6037 5.8445 5.8445 7.3125 7.3125 7.7767 7.7767 8.0903 8.0903 8.5298 8.5298 k = 0.2571-0.1485 0.2100 ( 15741 PWs) bands (ev): -16.2530 -16.2530 -15.3596 -15.3596 -15.3215 -15.3215 -5.1243 -5.1243 -4.4319 -4.4319 -4.0729 -4.0729 -3.7360 -3.7360 -3.5491 -3.5491 -2.8723 -2.8723 -2.7315 -2.7315 -2.6613 -2.6613 -2.4241 -2.4241 -1.0301 -1.0301 4.8875 4.8875 5.6227 5.6227 5.8627 5.8627 7.3571 7.3571 7.8564 7.8564 7.9975 7.9975 8.6031 8.6031 k = 0.2714-0.1567 0.2216 ( 15769 PWs) bands (ev): -16.2515 -16.2515 -15.3601 -15.3601 -15.3227 -15.3227 -5.1236 -5.1236 -4.4410 -4.4410 -4.0858 -4.0858 -3.7356 -3.7356 -3.5330 -3.5330 -2.8740 -2.8740 -2.7139 -2.7139 -2.6713 -2.6713 -2.4274 -2.4274 -1.0186 -1.0186 4.8850 4.8850 5.6426 5.6426 5.8811 5.8811 7.4041 7.4041 7.9062 7.9062 7.9332 7.9332 8.6445 8.6445 k = 0.2857-0.1650 0.2333 ( 15777 PWs) bands (ev): -16.2501 -16.2501 -15.3606 -15.3606 -15.3240 -15.3240 -5.1230 -5.1230 -4.4499 -4.4499 -4.0985 -4.0985 -3.7352 -3.7352 -3.5169 -3.5169 -2.8773 -2.8773 -2.6964 -2.6964 -2.6792 -2.6792 -2.4308 -2.4308 -1.0082 -1.0082 4.8872 4.8872 5.6629 5.6629 5.8997 5.8997 7.4535 7.4535 7.8170 7.8170 8.0033 8.0033 8.6500 8.6500 k = 0.3000-0.1732 0.2449 ( 15757 PWs) bands (ev): -16.2487 -16.2487 -15.3611 -15.3611 -15.3252 -15.3252 -5.1223 -5.1223 -4.4585 -4.4585 -4.1109 -4.1109 -3.7347 -3.7347 -3.5010 -3.5010 -2.8819 -2.8819 -2.6850 -2.6850 -2.6791 -2.6791 -2.4345 -2.4345 -0.9989 -0.9989 4.8938 4.8938 5.6834 5.6834 5.9181 5.9181 7.5052 7.5052 7.7308 7.7308 8.0604 8.0604 8.6309 8.6309 k = 0.3143-0.1815 0.2566 ( 15761 PWs) bands (ev): -16.2474 -16.2474 -15.3616 -15.3616 -15.3263 -15.3263 -5.1216 -5.1216 -4.4668 -4.4668 -4.1230 -4.1230 -3.7342 -3.7342 -3.4855 -3.4855 -2.8875 -2.8875 -2.6889 -2.6889 -2.6622 -2.6622 -2.4384 -2.4384 -0.9906 -0.9906 4.9047 4.9047 5.7040 5.7040 5.9363 5.9363 7.5590 7.5590 7.6484 7.6484 8.0945 8.0945 8.6099 8.6099 k = 0.3286-0.1897 0.2683 ( 15753 PWs) bands (ev): -16.2461 -16.2461 -15.3621 -15.3621 -15.3274 -15.3274 -5.1210 -5.1210 -4.4746 -4.4746 -4.1346 -4.1346 -3.7338 -3.7338 -3.4704 -3.4704 -2.8940 -2.8940 -2.6913 -2.6913 -2.6457 -2.6457 -2.4424 -2.4424 -0.9834 -0.9834 4.9195 4.9195 5.7244 5.7244 5.9540 5.9540 7.5675 7.5675 7.6176 7.6176 8.0949 8.0949 8.6078 8.6078 k = 0.3429-0.1979 0.2799 ( 15753 PWs) bands (ev): -16.2449 -16.2449 -15.3625 -15.3625 -15.3285 -15.3285 -5.1204 -5.1204 -4.4820 -4.4820 -4.1457 -4.1457 -3.7333 -3.7333 -3.4559 -3.4559 -2.9009 -2.9009 -2.6924 -2.6924 -2.6299 -2.6299 -2.4465 -2.4465 -0.9771 -0.9771 4.9378 4.9378 5.7444 5.7444 5.9713 5.9713 7.4942 7.4942 7.6754 7.6754 8.0596 8.0596 8.6327 8.6329 k = 0.3571-0.2062 0.2916 ( 15736 PWs) bands (ev): -16.2437 -16.2437 -15.3630 -15.3630 -15.3295 -15.3295 -5.1198 -5.1198 -4.4889 -4.4889 -4.1561 -4.1561 -3.7329 -3.7329 -3.4421 -3.4421 -2.9079 -2.9079 -2.6926 -2.6926 -2.6147 -2.6147 -2.4507 -2.4507 -0.9718 -0.9718 4.9591 4.9591 5.7638 5.7638 5.9877 5.9877 7.4251 7.4251 7.7361 7.7361 7.9985 7.9985 8.6097 8.6098 k = 0.3714-0.2144 0.3033 ( 15728 PWs) bands (ev): -16.2426 -16.2426 -15.3634 -15.3634 -15.3305 -15.3305 -5.1192 -5.1192 -4.4952 -4.4952 -4.1658 -4.1658 -3.7324 -3.7324 -3.4291 -3.4291 -2.9148 -2.9148 -2.6922 -2.6922 -2.6002 -2.6002 -2.4550 -2.4550 -0.9673 -0.9673 4.9825 4.9825 5.7824 5.7824 6.0033 6.0033 7.3613 7.3613 7.7990 7.7990 7.9238 7.9238 8.5835 8.5835 k = 0.3857-0.2227 0.3149 ( 15732 PWs) bands (ev): -16.2416 -16.2416 -15.3637 -15.3637 -15.3313 -15.3313 -5.1187 -5.1187 -4.5010 -4.5010 -4.1747 -4.1747 -3.7321 -3.7321 -3.4171 -3.4171 -2.9214 -2.9214 -2.6913 -2.6913 -2.5867 -2.5867 -2.4593 -2.4593 -0.9636 -0.9636 5.0075 5.0075 5.8000 5.8000 6.0178 6.0178 7.3032 7.3032 7.8442 7.8442 7.8638 7.8638 8.5594 8.5594 k = 0.4000-0.2309 0.3266 ( 15720 PWs) bands (ev): -16.2407 -16.2407 -15.3641 -15.3641 -15.3321 -15.3321 -5.1182 -5.1182 -4.5061 -4.5061 -4.1827 -4.1827 -3.7317 -3.7317 -3.4062 -3.4062 -2.9275 -2.9275 -2.6902 -2.6902 -2.5742 -2.5742 -2.4637 -2.4637 -0.9605 -0.9605 5.0331 5.0331 5.8163 5.8163 6.0310 6.0310 7.2512 7.2512 7.7652 7.7652 7.9303 7.9303 8.5376 8.5376 k = 0.4143-0.2392 0.3383 ( 15736 PWs) bands (ev): -16.2399 -16.2399 -15.3643 -15.3643 -15.3328 -15.3328 -5.1177 -5.1177 -4.5107 -4.5107 -4.1898 -4.1898 -3.7314 -3.7314 -3.3965 -3.3965 -2.9329 -2.9329 -2.6890 -2.6890 -2.5627 -2.5627 -2.4679 -2.4679 -0.9581 -0.9581 5.0584 5.0584 5.8311 5.8311 6.0429 6.0429 7.2055 7.2055 7.6905 7.6905 7.9981 7.9981 8.5183 8.5183 k = 0.4286-0.2474 0.3499 ( 15744 PWs) bands (ev): -16.2392 -16.2392 -15.3646 -15.3646 -15.3333 -15.3333 -5.1173 -5.1173 -4.5145 -4.5145 -4.1959 -4.1959 -3.7311 -3.7311 -3.3881 -3.3881 -2.9377 -2.9377 -2.6878 -2.6878 -2.5523 -2.5523 -2.4722 -2.4722 -0.9562 -0.9562 5.0823 5.0823 5.8443 5.8443 6.0532 6.0532 7.1665 7.1665 7.6228 7.6228 8.0666 8.0666 8.5017 8.5017 k = 0.4429-0.2557 0.3616 ( 15760 PWs) bands (ev): -16.2386 -16.2386 -15.3648 -15.3648 -15.3338 -15.3338 -5.1170 -5.1170 -4.5177 -4.5177 -4.2010 -4.2010 -3.7309 -3.7309 -3.3810 -3.3810 -2.9416 -2.9416 -2.6868 -2.6868 -2.5431 -2.5431 -2.4763 -2.4763 -0.9547 -0.9547 5.1038 5.1038 5.8555 5.8555 6.0618 6.0618 7.1342 7.1342 7.5642 7.5642 8.1348 8.1348 8.4879 8.4879 k = 0.4571-0.2639 0.3733 ( 15740 PWs) bands (ev): -16.2382 -16.2382 -15.3650 -15.3650 -15.3342 -15.3342 -5.1168 -5.1168 -4.5203 -4.5203 -4.2050 -4.2050 -3.7308 -3.7308 -3.3755 -3.3755 -2.9447 -2.9447 -2.6859 -2.6859 -2.5353 -2.5353 -2.4801 -2.4801 -0.9536 -0.9536 5.1218 5.1218 5.8646 5.8646 6.0686 6.0686 7.1090 7.1090 7.5167 7.5167 8.2006 8.2006 8.4771 8.4771 k = 0.4714-0.2722 0.3849 ( 15748 PWs) bands (ev): -16.2379 -16.2379 -15.3651 -15.3651 -15.3345 -15.3345 -5.1166 -5.1166 -4.5220 -4.5220 -4.2079 -4.2079 -3.7306 -3.7306 -3.3715 -3.3715 -2.9469 -2.9469 -2.6852 -2.6852 -2.5291 -2.5291 -2.4835 -2.4835 -0.9529 -0.9529 5.1355 5.1355 5.8712 5.8712 6.0736 6.0736 7.0908 7.0908 7.4816 7.4816 8.2601 8.2601 8.4693 8.4693 k = 0.4857-0.2804 0.3966 ( 15756 PWs) bands (ev): -16.2377 -16.2377 -15.3652 -15.3652 -15.3347 -15.3347 -5.1165 -5.1165 -4.5231 -4.5231 -4.2096 -4.2096 -3.7306 -3.7306 -3.3690 -3.3690 -2.9483 -2.9483 -2.6848 -2.6848 -2.5250 -2.5250 -2.4859 -2.4859 -0.9525 -0.9525 5.1440 5.1440 5.8753 5.8753 6.0766 6.0766 7.0799 7.0799 7.4601 7.4601 8.3053 8.3053 8.4645 8.4645 k = 0.5000-0.2887 0.4082 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3652 -15.3652 -15.3347 -15.3347 -5.1164 -5.1164 -4.5235 -4.5235 -4.2102 -4.2102 -3.7305 -3.7305 -3.3682 -3.3682 -2.9487 -2.9487 -2.6847 -2.6847 -2.5235 -2.5235 -2.4868 -2.4868 -0.9524 -0.9524 5.1469 5.1469 5.8767 5.8767 6.0776 6.0776 7.0762 7.0762 7.4528 7.4528 8.3230 8.3230 8.4630 8.4630 k = 0.5000-0.2887 0.4082 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3652 -15.3652 -15.3347 -15.3347 -5.1164 -5.1164 -4.5235 -4.5235 -4.2102 -4.2102 -3.7305 -3.7305 -3.3682 -3.3682 -2.9487 -2.9487 -2.6847 -2.6847 -2.5235 -2.5235 -2.4868 -2.4868 -0.9524 -0.9524 5.1469 5.1469 5.8767 5.8767 6.0776 6.0776 7.0762 7.0762 7.4528 7.4528 8.3230 8.3230 8.4630 8.4630 k = 0.5000-0.2726 0.4196 ( 15768 PWs) bands (ev): -16.2376 -16.2376 -15.3651 -15.3651 -15.3348 -15.3348 -5.1164 -5.1164 -4.5232 -4.5232 -4.2107 -4.2107 -3.7300 -3.7300 -3.3686 -3.3686 -2.9482 -2.9482 -2.6851 -2.6851 -2.5234 -2.5234 -2.4871 -2.4871 -0.9523 -0.9523 5.1478 5.1478 5.8745 5.8745 6.0748 6.0748 7.0813 7.0813 7.4543 7.4543 8.3207 8.3207 8.4664 8.4664 k = 0.5000-0.2566 0.4309 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3649 -15.3649 -15.3349 -15.3349 -5.1164 -5.1164 -4.5223 -4.5223 -4.2122 -4.2122 -3.7283 -3.7283 -3.3698 -3.3698 -2.9465 -2.9465 -2.6865 -2.6865 -2.5232 -2.5232 -2.4879 -2.4879 -0.9520 -0.9520 5.1504 5.1504 5.8679 5.8679 6.0668 6.0668 7.0963 7.0963 7.4589 7.4589 8.3149 8.3149 8.4738 8.4738 k = 0.5000-0.2406 0.4423 ( 15760 PWs) bands (ev): -16.2376 -16.2376 -15.3647 -15.3647 -15.3352 -15.3352 -5.1164 -5.1164 -4.5209 -4.5209 -4.2148 -4.2148 -3.7255 -3.7255 -3.3718 -3.3718 -2.9437 -2.9437 -2.6887 -2.6887 -2.5229 -2.5229 -2.4891 -2.4891 -0.9517 -0.9517 5.1546 5.1546 5.8572 5.8572 6.0541 6.0541 7.1207 7.1207 7.4665 7.4665 8.3076 8.3076 8.4815 8.4815 k = 0.5000-0.2245 0.4536 ( 15764 PWs) bands (ev): -16.2376 -16.2376 -15.3643 -15.3643 -15.3356 -15.3356 -5.1163 -5.1163 -4.5189 -4.5189 -4.2182 -4.2182 -3.7218 -3.7218 -3.3744 -3.3744 -2.9399 -2.9399 -2.6919 -2.6919 -2.5226 -2.5226 -2.4908 -2.4908 -0.9512 -0.9512 5.1606 5.1606 5.8428 5.8428 6.0374 6.0374 7.1536 7.1536 7.4770 7.4770 8.3002 8.3002 8.4899 8.4899 k = 0.5000-0.2085 0.4649 ( 15760 PWs) bands (ev): -16.2376 -16.2376 -15.3638 -15.3638 -15.3362 -15.3362 -5.1162 -5.1162 -4.5164 -4.5164 -4.2225 -4.2225 -3.7171 -3.7171 -3.3778 -3.3778 -2.9351 -2.9351 -2.6959 -2.6959 -2.5222 -2.5222 -2.4928 -2.4928 -0.9505 -0.9505 5.1681 5.1681 5.8252 5.8252 6.0177 6.0177 7.1940 7.1940 7.4902 7.4902 8.2936 8.2936 8.4997 8.4997 k = 0.5000-0.1925 0.4763 ( 15772 PWs) bands (ev): -16.2376 -16.2376 -15.3632 -15.3632 -15.3368 -15.3368 -5.1162 -5.1162 -4.5134 -4.5134 -4.2276 -4.2276 -3.7116 -3.7116 -3.3817 -3.3817 -2.9293 -2.9293 -2.7007 -2.7007 -2.5219 -2.5219 -2.4950 -2.4950 -0.9498 -0.9498 5.1772 5.1772 5.8049 5.8049 5.9959 5.9959 7.2409 7.2409 7.5061 7.5061 8.2878 8.2878 8.5110 8.5110 k = 0.5000-0.1764 0.4876 ( 15762 PWs) bands (ev): -16.2376 -16.2376 -15.3624 -15.3624 -15.3375 -15.3375 -5.1161 -5.1161 -4.5099 -4.5099 -4.2332 -4.2332 -3.7055 -3.7055 -3.3861 -3.3861 -2.9226 -2.9226 -2.7063 -2.7063 -2.5217 -2.5217 -2.4974 -2.4974 -0.9490 -0.9490 5.1876 5.1876 5.7825 5.7825 5.9728 5.9728 7.2933 7.2933 7.5244 7.5244 8.2826 8.2826 8.5235 8.5235 k = 0.5000-0.1604 0.4990 ( 15758 PWs) bands (ev): -16.2376 -16.2376 -15.3616 -15.3616 -15.3383 -15.3383 -5.1160 -5.1160 -4.5060 -4.5060 -4.2394 -4.2394 -3.6989 -3.6989 -3.3909 -3.3909 -2.9150 -2.9150 -2.7127 -2.7127 -2.5218 -2.5218 -2.4996 -2.4996 -0.9481 -0.9481 5.1993 5.1993 5.7586 5.7586 5.9492 5.9492 7.3503 7.3503 7.5448 7.5448 8.2772 8.2772 8.5372 8.5372 k = 0.5000-0.1443 0.5103 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3608 -15.3608 -15.3392 -15.3392 -5.1160 -5.1160 -4.5018 -4.5018 -4.2459 -4.2459 -3.6920 -3.6920 -3.3960 -3.3960 -2.9068 -2.9068 -2.7198 -2.7198 -2.5221 -2.5221 -2.5017 -2.5017 -0.9473 -0.9473 5.2122 5.2122 5.7338 5.7338 5.9259 5.9259 7.4111 7.4111 7.5670 7.5670 8.2707 8.2707 8.5516 8.5516 k = 0.5000-0.1283 0.5217 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3598 -15.3598 -15.3402 -15.3402 -5.1159 -5.1159 -4.4974 -4.4974 -4.2526 -4.2526 -3.6850 -3.6850 -3.4012 -3.4012 -2.8978 -2.8978 -2.7275 -2.7275 -2.5229 -2.5229 -2.5033 -2.5033 -0.9464 -0.9464 5.2260 5.2260 5.7085 5.7085 5.9035 5.9035 7.4747 7.4747 7.5907 7.5907 8.2622 8.2622 8.5664 8.5664 k = 0.5000-0.1123 0.5330 ( 15760 PWs) bands (ev): -16.2376 -16.2376 -15.3587 -15.3587 -15.3413 -15.3413 -5.1158 -5.1158 -4.4929 -4.4929 -4.2593 -4.2593 -3.6780 -3.6780 -3.4065 -3.4065 -2.8882 -2.8882 -2.7360 -2.7360 -2.5241 -2.5241 -2.5045 -2.5045 -0.9455 -0.9455 5.2404 5.2404 5.6835 5.6835 5.8825 5.8825 7.5404 7.5404 7.6154 7.6154 8.2505 8.2505 8.5807 8.5808 k = 0.5000-0.0962 0.5443 ( 15764 PWs) bands (ev): -16.2376 -16.2376 -15.3576 -15.3576 -15.3424 -15.3424 -5.1158 -5.1158 -4.4884 -4.4884 -4.2658 -4.2658 -3.6712 -3.6712 -3.4116 -3.4116 -2.8782 -2.8782 -2.7450 -2.7450 -2.5255 -2.5255 -2.5052 -2.5052 -0.9447 -0.9447 5.2552 5.2552 5.6591 5.6591 5.8634 5.8634 7.6069 7.6069 7.6409 7.6409 8.2342 8.2342 8.5727 8.5727 k = 0.5000-0.0802 0.5557 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3564 -15.3564 -15.3436 -15.3436 -5.1157 -5.1157 -4.4841 -4.4841 -4.2719 -4.2719 -3.6650 -3.6650 -3.4164 -3.4164 -2.8677 -2.8677 -2.7545 -2.7545 -2.5271 -2.5271 -2.5057 -2.5057 -0.9440 -0.9440 5.2700 5.2700 5.6360 5.6360 5.8466 5.8466 7.6597 7.6597 7.6801 7.6801 8.2124 8.2124 8.5359 8.5359 k = 0.5000-0.0642 0.5670 ( 15762 PWs) bands (ev): -16.2376 -16.2376 -15.3552 -15.3552 -15.3448 -15.3448 -5.1157 -5.1157 -4.4802 -4.4802 -4.2773 -4.2773 -3.6595 -3.6595 -3.4207 -3.4207 -2.8569 -2.8569 -2.7644 -2.7644 -2.5287 -2.5287 -2.5058 -2.5058 -0.9434 -0.9434 5.2841 5.2841 5.6149 5.6149 5.8324 5.8324 7.6843 7.6843 7.7458 7.7458 8.1842 8.1842 8.5019 8.5019 k = 0.5000-0.0481 0.5784 ( 15770 PWs) bands (ev): -16.2376 -16.2376 -15.3540 -15.3540 -15.3461 -15.3461 -5.1157 -5.1157 -4.4768 -4.4768 -4.2819 -4.2819 -3.6549 -3.6549 -3.4243 -3.4243 -2.8461 -2.8461 -2.7747 -2.7747 -2.5300 -2.5300 -2.5059 -2.5059 -0.9429 -0.9429 5.2968 5.2968 5.5967 5.5967 5.8211 5.8211 7.7040 7.7040 7.8123 7.8123 8.1493 8.1493 8.4728 8.4728 k = 0.5000-0.0321 0.5897 ( 15778 PWs) bands (ev): -16.2376 -16.2376 -15.3527 -15.3527 -15.3474 -15.3474 -5.1157 -5.1157 -4.4742 -4.4742 -4.2853 -4.2853 -3.6514 -3.6514 -3.4270 -3.4270 -2.8354 -2.8354 -2.7849 -2.7849 -2.5310 -2.5310 -2.5059 -2.5059 -0.9425 -0.9425 5.3070 5.3070 5.5824 5.5824 5.8128 5.8128 7.7193 7.7193 7.8768 7.8768 8.1081 8.1081 8.4505 8.4505 k = 0.5000-0.0160 0.6010 ( 15758 PWs) bands (ev): -16.2376 -16.2376 -15.3513 -15.3513 -15.3487 -15.3487 -5.1156 -5.1156 -4.4726 -4.4726 -4.2875 -4.2875 -3.6493 -3.6493 -3.4287 -3.4287 -2.8257 -2.8257 -2.7942 -2.7942 -2.5317 -2.5317 -2.5059 -2.5059 -0.9423 -0.9423 5.3138 5.3138 5.5732 5.5732 5.8078 5.8078 7.7290 7.7290 7.9368 7.9368 8.0623 8.0623 8.4363 8.4363 k = 0.5000 0.0000 0.6124 ( 15776 PWs) bands (ev): -16.2376 -16.2376 -15.3500 -15.3500 -15.3500 -15.3500 -5.1156 -5.1156 -4.4721 -4.4721 -4.2882 -4.2882 -3.6486 -3.6486 -3.4293 -3.4293 -2.8207 -2.8207 -2.7991 -2.7991 -2.5319 -2.5319 -2.5059 -2.5059 -0.9422 -0.9422 5.3162 5.3162 5.5700 5.5700 5.8062 5.8062 7.7324 7.7324 7.9751 7.9751 8.0288 8.0288 8.4315 8.4315 k = 0.5000 0.0000 0.6124 ( 15776 PWs) bands (ev): -16.2376 -16.2376 -15.3500 -15.3500 -15.3500 -15.3500 -5.1156 -5.1156 -4.4721 -4.4721 -4.2882 -4.2882 -3.6486 -3.6486 -3.4293 -3.4293 -2.8207 -2.8207 -2.7991 -2.7991 -2.5319 -2.5319 -2.5059 -2.5059 -0.9422 -0.9422 5.3162 5.3162 5.5700 5.5700 5.8062 5.8062 7.7324 7.7324 7.9751 7.9751 8.0288 8.0288 8.4315 8.4315 k = 0.4904 0.0167 0.6124 ( 15764 PWs) bands (ev): -16.2376 -16.2376 -15.3509 -15.3509 -15.3491 -15.3491 -5.1156 -5.1156 -4.4722 -4.4722 -4.2878 -4.2878 -3.6491 -3.6491 -3.4290 -3.4290 -2.8234 -2.8234 -2.7965 -2.7965 -2.5323 -2.5323 -2.5055 -2.5055 -0.9423 -0.9423 5.3150 5.3150 5.5714 5.5714 5.8064 5.8064 7.7313 7.7313 7.9532 7.9532 8.0489 8.0489 8.4352 8.4352 k = 0.4808 0.0333 0.6124 ( 15778 PWs) bands (ev): -16.2376 -16.2376 -15.3517 -15.3517 -15.3482 -15.3482 -5.1157 -5.1157 -4.4725 -4.4725 -4.2867 -4.2867 -3.6505 -3.6505 -3.4280 -3.4280 -2.8293 -2.8293 -2.7908 -2.7908 -2.5332 -2.5332 -2.5045 -2.5045 -0.9427 -0.9427 5.3119 5.3119 5.5753 5.5753 5.8068 5.8068 7.7276 7.7276 7.9145 7.9145 8.0824 8.0824 8.4471 8.4471 k = 0.4712 0.0500 0.6124 ( 15760 PWs) bands (ev): -16.2377 -16.2377 -15.3525 -15.3525 -15.3474 -15.3474 -5.1157 -5.1157 -4.4730 -4.4730 -4.2849 -4.2849 -3.6529 -3.6529 -3.4265 -3.4265 -2.8361 -2.8361 -2.7843 -2.7843 -2.5345 -2.5345 -2.5032 -2.5032 -0.9432 -0.9432 5.3073 5.3073 5.5812 5.5812 5.8075 5.8075 7.7214 7.7214 7.8724 7.8724 8.1167 8.1167 8.4676 8.4676 k = 0.4615 0.0666 0.6124 ( 15760 PWs) bands (ev): -16.2378 -16.2378 -15.3532 -15.3532 -15.3466 -15.3466 -5.1157 -5.1157 -4.4737 -4.4737 -4.2826 -4.2826 -3.6559 -3.6559 -3.4244 -3.4244 -2.8430 -2.8430 -2.7778 -2.7778 -2.5358 -2.5358 -2.5018 -2.5018 -0.9440 -0.9440 5.3021 5.3021 5.5886 5.5886 5.8081 5.8081 7.7124 7.7124 7.8303 7.8303 8.1496 8.1496 8.4961 8.4961 k = 0.4519 0.0833 0.6124 ( 15762 PWs) bands (ev): -16.2378 -16.2378 -15.3539 -15.3539 -15.3458 -15.3458 -5.1157 -5.1157 -4.4745 -4.4745 -4.2801 -4.2801 -3.6594 -3.6594 -3.4219 -3.4219 -2.8497 -2.8497 -2.7717 -2.7717 -2.5371 -2.5371 -2.5003 -2.5003 -0.9448 -0.9448 5.2965 5.2965 5.5971 5.5971 5.8087 5.8087 7.7002 7.7002 7.7908 7.7908 8.1802 8.1802 8.5319 8.5319 k = 0.4423 0.0999 0.6124 ( 15766 PWs) bands (ev): -16.2379 -16.2379 -15.3545 -15.3545 -15.3452 -15.3452 -5.1157 -5.1157 -4.4753 -4.4753 -4.2773 -4.2773 -3.6632 -3.6632 -3.4192 -3.4192 -2.8560 -2.8560 -2.7661 -2.7661 -2.5382 -2.5382 -2.4989 -2.4989 -0.9457 -0.9457 5.2911 5.2911 5.6061 5.6061 5.8091 5.8091 7.6835 7.6835 7.7572 7.7572 8.2079 8.2079 8.5738 8.5738 k = 0.4327 0.1166 0.6124 ( 15750 PWs) bands (ev): -16.2380 -16.2380 -15.3550 -15.3550 -15.3446 -15.3446 -5.1157 -5.1157 -4.4761 -4.4761 -4.2745 -4.2745 -3.6671 -3.6671 -3.4164 -3.4164 -2.8618 -2.8618 -2.7611 -2.7611 -2.5392 -2.5392 -2.4976 -2.4976 -0.9466 -0.9466 5.2860 5.2860 5.6152 5.6152 5.8093 5.8093 7.6612 7.6612 7.7323 7.7323 8.2318 8.2318 8.6118 8.6118 k = 0.4231 0.1332 0.6124 ( 15768 PWs) bands (ev): -16.2381 -16.2381 -15.3554 -15.3554 -15.3440 -15.3440 -5.1157 -5.1157 -4.4769 -4.4769 -4.2719 -4.2719 -3.6708 -3.6708 -3.4138 -3.4138 -2.8670 -2.8670 -2.7567 -2.7567 -2.5400 -2.5400 -2.4964 -2.4964 -0.9475 -0.9475 5.2815 5.2815 5.6240 5.6240 5.8093 5.8093 7.6352 7.6352 7.7157 7.7157 8.2514 8.2514 8.6146 8.6146 k = 0.4135 0.1499 0.6124 ( 15769 PWs) bands (ev): -16.2381 -16.2381 -15.3557 -15.3557 -15.3436 -15.3436 -5.1157 -5.1157 -4.4776 -4.4776 -4.2695 -4.2695 -3.6741 -3.6741 -3.4113 -3.4113 -2.8714 -2.8714 -2.7532 -2.7532 -2.5406 -2.5406 -2.4954 -2.4954 -0.9483 -0.9483 5.2777 5.2777 5.6321 5.6321 5.8091 5.8091 7.6098 7.6098 7.7045 7.7045 8.2664 8.2664 8.6215 8.6215 k = 0.4038 0.1665 0.6124 ( 15761 PWs) bands (ev): -16.2382 -16.2382 -15.3560 -15.3560 -15.3433 -15.3433 -5.1157 -5.1157 -4.4782 -4.4782 -4.2675 -4.2675 -3.6769 -3.6769 -3.4092 -3.4092 -2.8749 -2.8749 -2.7503 -2.7503 -2.5411 -2.5411 -2.4945 -2.4945 -0.9489 -0.9489 5.2747 5.2747 5.6389 5.6389 5.8089 5.8089 7.5880 7.5880 7.6967 7.6967 8.2770 8.2770 8.6320 8.6320 k = 0.3942 0.1832 0.6124 ( 15770 PWs) bands (ev): -16.2382 -16.2382 -15.3562 -15.3562 -15.3430 -15.3430 -5.1157 -5.1157 -4.4787 -4.4787 -4.2660 -4.2660 -3.6790 -3.6790 -3.4077 -3.4077 -2.8774 -2.8774 -2.7483 -2.7483 -2.5414 -2.5414 -2.4940 -2.4940 -0.9495 -0.9495 5.2725 5.2725 5.6441 5.6441 5.8086 5.8086 7.5715 7.5715 7.6915 7.6915 8.2837 8.2837 8.6439 8.6439 k = 0.3846 0.1999 0.6124 ( 15772 PWs) bands (ev): -16.2383 -16.2383 -15.3563 -15.3563 -15.3429 -15.3429 -5.1157 -5.1157 -4.4789 -4.4789 -4.2651 -4.2651 -3.6803 -3.6803 -3.4067 -3.4067 -2.8790 -2.8790 -2.7471 -2.7471 -2.5416 -2.5416 -2.4936 -2.4936 -0.9498 -0.9498 5.2712 5.2712 5.6474 5.6474 5.8083 5.8083 7.5613 7.5613 7.6884 7.6884 8.2874 8.2874 8.6538 8.6538 k = 0.3750 0.2165 0.6124 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.3750 0.2165 0.6124 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.3649 0.2107 0.5958 ( 15774 PWs) bands (ev): -16.2385 -16.2385 -15.3550 -15.3550 -15.3439 -15.3439 -5.1156 -5.1156 -4.4723 -4.4723 -4.2694 -4.2694 -3.6783 -3.6783 -3.4096 -3.4096 -2.8711 -2.8711 -2.7542 -2.7542 -2.5482 -2.5482 -2.4906 -2.4906 -0.9509 -0.9509 5.2856 5.2856 5.6280 5.6280 5.7790 5.7790 7.6020 7.6020 7.7209 7.7209 8.2973 8.2973 8.6372 8.6372 k = 0.3547 0.2048 0.5793 ( 15778 PWs) bands (ev): -16.2388 -16.2388 -15.3535 -15.3535 -15.3450 -15.3450 -5.1157 -5.1157 -4.4655 -4.4655 -4.2733 -4.2733 -3.6769 -3.6769 -3.4126 -3.4126 -2.8628 -2.8628 -2.7612 -2.7612 -2.5555 -2.5555 -2.4873 -2.4873 -0.9522 -0.9522 5.2982 5.2982 5.6103 5.6103 5.7506 5.7506 7.6429 7.6429 7.7549 7.7549 8.3083 8.3083 8.6019 8.6019 k = 0.3446 0.1990 0.5627 ( 15764 PWs) bands (ev): -16.2391 -16.2391 -15.3520 -15.3520 -15.3462 -15.3462 -5.1157 -5.1157 -4.4586 -4.4586 -4.2760 -4.2760 -3.6765 -3.6765 -3.4156 -3.4156 -2.8550 -2.8550 -2.7674 -2.7674 -2.5633 -2.5633 -2.4838 -2.4838 -0.9540 -0.9540 5.3075 5.3075 5.5960 5.5960 5.7239 5.7239 7.6796 7.6796 7.7899 7.7899 8.3212 8.3212 8.5544 8.5544 k = 0.3345 0.1931 0.5462 ( 15786 PWs) bands (ev): -16.2395 -16.2395 -15.3504 -15.3504 -15.3473 -15.3473 -5.1158 -5.1158 -4.4519 -4.4519 -4.2775 -4.2775 -3.6770 -3.6770 -3.4185 -3.4185 -2.8480 -2.8480 -2.7723 -2.7723 -2.5718 -2.5718 -2.4801 -2.4801 -0.9562 -0.9562 5.3122 5.3122 5.5850 5.5850 5.6998 5.6998 7.7112 7.7112 7.8268 7.8268 8.3361 8.3361 8.4987 8.4987 k = 0.3243 0.1872 0.5296 ( 15770 PWs) bands (ev): -16.2400 -16.2400 -15.3487 -15.3487 -15.3484 -15.3484 -5.1160 -5.1160 -4.4455 -4.4455 -4.2774 -4.2774 -3.6785 -3.6785 -3.4216 -3.4216 -2.8422 -2.8422 -2.7755 -2.7755 -2.5808 -2.5808 -2.4763 -2.4763 -0.9587 -0.9587 5.3114 5.3114 5.5761 5.5761 5.6805 5.6805 7.7368 7.7368 7.8660 7.8660 8.3529 8.3529 8.4390 8.4390 k = 0.3142 0.1814 0.5131 ( 15770 PWs) bands (ev): -16.2405 -16.2405 -15.3494 -15.3494 -15.3470 -15.3470 -5.1162 -5.1162 -4.4396 -4.4396 -4.2757 -4.2757 -3.6808 -3.6808 -3.4251 -3.4251 -2.8378 -2.8378 -2.7765 -2.7765 -2.5903 -2.5903 -2.4724 -2.4724 -0.9617 -0.9617 5.3051 5.3051 5.5663 5.5663 5.6687 5.6687 7.7567 7.7567 7.9074 7.9074 8.3699 8.3699 8.3802 8.3802 k = 0.3041 0.1755 0.4965 ( 15778 PWs) bands (ev): -16.2411 -16.2411 -15.3505 -15.3505 -15.3453 -15.3453 -5.1165 -5.1165 -4.4343 -4.4343 -4.2721 -4.2721 -3.6839 -3.6839 -3.4292 -3.4292 -2.8352 -2.8352 -2.7752 -2.7752 -2.6004 -2.6004 -2.4684 -2.4684 -0.9650 -0.9650 5.2939 5.2939 5.5529 5.5529 5.6663 5.6663 7.7712 7.7712 7.9502 7.9502 8.3198 8.3198 8.3926 8.3926 k = 0.2939 0.1697 0.4800 ( 15780 PWs) bands (ev): -16.2418 -16.2418 -15.3514 -15.3514 -15.3435 -15.3435 -5.1169 -5.1169 -4.4296 -4.4296 -4.2665 -4.2665 -3.6874 -3.6874 -3.4338 -3.4338 -2.8340 -2.8340 -2.7717 -2.7717 -2.6110 -2.6110 -2.4645 -2.4645 -0.9688 -0.9688 5.2788 5.2788 5.5356 5.5356 5.6722 5.6722 7.7808 7.7808 7.9932 7.9932 8.2660 8.2660 8.4147 8.4147 k = 0.2838 0.1638 0.4634 ( 15772 PWs) bands (ev): -16.2426 -16.2426 -15.3523 -15.3523 -15.3417 -15.3417 -5.1173 -5.1173 -4.4256 -4.4256 -4.2590 -4.2590 -3.6915 -3.6915 -3.4393 -3.4393 -2.8339 -2.8339 -2.7664 -2.7664 -2.6221 -2.6221 -2.4606 -2.4606 -0.9729 -0.9729 5.2610 5.2610 5.5163 5.5163 5.6833 5.6833 7.7855 7.7855 8.0350 8.0350 8.2185 8.2185 8.4384 8.4384 k = 0.2736 0.1580 0.4469 ( 15786 PWs) bands (ev): -16.2434 -16.2434 -15.3531 -15.3531 -15.3398 -15.3398 -5.1178 -5.1178 -4.4221 -4.4221 -4.2496 -4.2496 -3.6958 -3.6958 -3.4457 -3.4457 -2.8344 -2.8344 -2.7600 -2.7600 -2.6337 -2.6337 -2.4568 -2.4568 -0.9775 -0.9775 5.2414 5.2414 5.4966 5.4966 5.6968 5.6968 7.7848 7.7848 8.0739 8.0739 8.1791 8.1791 8.4636 8.4636 k = 0.2635 0.1521 0.4303 ( 15785 PWs) bands (ev): -16.2443 -16.2443 -15.3539 -15.3539 -15.3380 -15.3380 -5.1183 -5.1183 -4.4192 -4.4192 -4.2385 -4.2385 -3.7004 -3.7004 -3.4530 -3.4530 -2.8350 -2.8350 -2.7527 -2.7527 -2.6456 -2.6456 -2.4530 -2.4530 -0.9826 -0.9826 5.2208 5.2208 5.4774 5.4774 5.7107 5.7107 7.7781 7.7781 8.1055 8.1055 8.1517 8.1517 8.4900 8.4900 k = 0.2534 0.1463 0.4138 ( 15771 PWs) bands (ev): -16.2453 -16.2453 -15.3546 -15.3546 -15.3361 -15.3361 -5.1189 -5.1189 -4.4165 -4.4165 -4.2259 -4.2259 -3.7050 -3.7050 -3.4612 -3.4612 -2.8357 -2.8357 -2.7448 -2.7448 -2.6579 -2.6579 -2.4494 -2.4494 -0.9881 -0.9881 5.1999 5.1999 5.4596 5.4596 5.7238 5.7238 7.7647 7.7647 8.1119 8.1119 8.1539 8.1539 8.5174 8.5174 k = 0.2432 0.1404 0.3972 ( 15771 PWs) bands (ev): -16.2463 -16.2463 -15.3551 -15.3551 -15.3343 -15.3343 -5.1195 -5.1195 -4.4140 -4.4140 -4.2120 -4.2120 -3.7097 -3.7097 -3.4704 -3.4704 -2.8365 -2.8365 -2.7365 -2.7365 -2.6702 -2.6702 -2.4458 -2.4458 -0.9941 -0.9941 5.1793 5.1793 5.4434 5.4434 5.7348 5.7348 7.7439 7.7439 8.1035 8.1035 8.1752 8.1752 8.5455 8.5455 k = 0.2331 0.1346 0.3807 ( 15777 PWs) bands (ev): -16.2474 -16.2474 -15.3556 -15.3556 -15.3324 -15.3324 -5.1202 -5.1202 -4.4115 -4.4115 -4.1969 -4.1969 -3.7143 -3.7143 -3.4805 -3.4805 -2.8374 -2.8374 -2.7283 -2.7283 -2.6822 -2.6822 -2.4424 -2.4424 -1.0007 -1.0007 5.1595 5.1595 5.4292 5.4292 5.7434 5.7434 7.7157 7.7157 8.1018 8.1018 8.1939 8.1939 8.5740 8.5740 k = 0.2230 0.1287 0.3641 ( 15779 PWs) bands (ev): -16.2486 -16.2486 -15.3560 -15.3560 -15.3306 -15.3306 -5.1209 -5.1209 -4.4089 -4.4089 -4.1810 -4.1810 -3.7188 -3.7188 -3.4915 -3.4915 -2.8385 -2.8385 -2.7219 -2.7219 -2.6919 -2.6919 -2.4392 -2.4392 -1.0079 -1.0079 5.1411 5.1411 5.4171 5.4171 5.7491 5.7491 7.6809 7.6809 8.1096 8.1096 8.2070 8.2070 8.5825 8.5825 k = 0.2128 0.1229 0.3476 ( 15783 PWs) bands (ev): -16.2498 -16.2498 -15.3564 -15.3564 -15.3288 -15.3288 -5.1216 -5.1216 -4.4061 -4.4061 -4.1643 -4.1643 -3.7231 -3.7231 -3.5033 -3.5033 -2.8400 -2.8400 -2.7230 -2.7230 -2.6935 -2.6935 -2.4360 -2.4360 -1.0159 -1.0159 5.1245 5.1245 5.4074 5.4074 5.7517 5.7517 7.6404 7.6404 8.1271 8.1271 8.2131 8.2131 8.4688 8.4688 k = 0.2027 0.1170 0.3310 ( 15783 PWs) bands (ev): -16.2510 -16.2510 -15.3566 -15.3566 -15.3270 -15.3270 -5.1223 -5.1223 -4.4030 -4.4030 -4.1472 -4.1472 -3.7271 -3.7271 -3.5158 -3.5158 -2.8421 -2.8421 -2.7327 -2.7327 -2.6858 -2.6858 -2.4330 -2.4330 -1.0245 -1.0245 5.1102 5.1102 5.3999 5.3999 5.7514 5.7514 7.5955 7.5955 8.1542 8.1542 8.2100 8.2100 8.3556 8.3556 k = 0.1926 0.1112 0.3145 ( 15789 PWs) bands (ev): -16.2523 -16.2523 -15.3567 -15.3567 -15.3253 -15.3253 -5.1230 -5.1230 -4.3996 -4.3996 -4.1297 -4.1297 -3.7308 -3.7308 -3.5289 -3.5289 -2.8447 -2.8447 -2.7454 -2.7454 -2.6741 -2.6741 -2.4301 -2.4301 -1.0339 -1.0339 5.0984 5.0984 5.3949 5.3949 5.7484 5.7484 7.5477 7.5477 8.1893 8.1893 8.1908 8.1908 8.2513 8.2513 k = 0.1824 0.1053 0.2979 ( 15795 PWs) bands (ev): -16.2536 -16.2536 -15.3568 -15.3568 -15.3236 -15.3236 -5.1238 -5.1238 -4.3958 -4.3958 -4.1120 -4.1120 -3.7342 -3.7342 -3.5425 -3.5425 -2.8481 -2.8481 -2.7590 -2.7590 -2.6606 -2.6606 -2.4274 -2.4274 -1.0442 -1.0442 5.0896 5.0896 5.3923 5.3923 5.7431 5.7431 7.4980 7.4980 8.1168 8.1168 8.1905 8.1905 8.2346 8.2346 k = 0.1723 0.0995 0.2814 ( 15791 PWs) bands (ev): -16.2549 -16.2549 -15.3568 -15.3568 -15.3220 -15.3220 -5.1245 -5.1245 -4.3916 -4.3916 -4.0943 -4.0943 -3.7372 -3.7372 -3.5565 -3.5565 -2.8522 -2.8522 -2.7730 -2.7730 -2.6457 -2.6457 -2.4247 -2.4247 -1.0553 -1.0553 5.0838 5.0838 5.3922 5.3922 5.7359 5.7359 7.4476 7.4476 8.0137 8.0137 8.1495 8.1495 8.2856 8.2856 k = 0.1622 0.0936 0.2648 ( 15799 PWs) bands (ev): -16.2562 -16.2562 -15.3568 -15.3568 -15.3204 -15.3204 -5.1252 -5.1252 -4.3870 -4.3870 -4.0768 -4.0768 -3.7398 -3.7398 -3.5708 -3.5708 -2.8569 -2.8569 -2.7871 -2.7871 -2.6297 -2.6297 -2.4222 -2.4222 -1.0673 -1.0673 5.0813 5.0813 5.3945 5.3945 5.7274 5.7274 7.3974 7.3974 7.9102 7.9102 8.0982 8.0982 8.3428 8.3428 k = 0.1520 0.0878 0.2483 ( 15797 PWs) bands (ev): -16.2575 -16.2575 -15.3567 -15.3567 -15.3189 -15.3189 -5.1259 -5.1259 -4.3820 -4.3820 -4.0597 -4.0597 -3.7419 -3.7419 -3.5852 -3.5852 -2.8623 -2.8623 -2.8010 -2.8010 -2.6127 -2.6127 -2.4198 -2.4198 -1.0802 -1.0802 5.0820 5.0820 5.3994 5.3994 5.7180 5.7180 7.3480 7.3480 7.8093 7.8093 8.0347 8.0347 8.4047 8.4047 k = 0.1419 0.0819 0.2317 ( 15789 PWs) bands (ev): -16.2588 -16.2588 -15.3565 -15.3565 -15.3174 -15.3174 -5.1265 -5.1265 -4.3766 -4.3766 -4.0430 -4.0430 -3.7435 -3.7435 -3.5997 -3.5997 -2.8682 -2.8682 -2.8149 -2.8149 -2.5949 -2.5949 -2.4175 -2.4175 -1.0938 -1.0938 5.0859 5.0859 5.4067 5.4067 5.7083 5.7083 7.3001 7.3001 7.7118 7.7118 7.9602 7.9602 8.4699 8.4699 k = 0.1318 0.0761 0.2152 ( 15811 PWs) bands (ev): -16.2601 -16.2601 -15.3563 -15.3563 -15.3161 -15.3161 -5.1272 -5.1272 -4.3710 -4.3710 -4.0271 -4.0271 -3.7447 -3.7447 -3.6142 -3.6142 -2.8745 -2.8745 -2.8284 -2.8284 -2.5764 -2.5764 -2.4153 -2.4153 -1.1082 -1.1082 5.0927 5.0927 5.4166 5.4166 5.6987 5.6987 7.2541 7.2541 7.6181 7.6181 7.8769 7.8769 8.5370 8.5370 k = 0.1216 0.0702 0.1986 ( 15817 PWs) bands (ev): -16.2613 -16.2613 -15.3561 -15.3561 -15.3148 -15.3148 -5.1277 -5.1277 -4.3651 -4.3651 -4.0119 -4.0119 -3.7453 -3.7453 -3.6284 -3.6284 -2.8810 -2.8810 -2.8416 -2.8416 -2.5575 -2.5575 -2.4132 -2.4132 -1.1231 -1.1231 5.1022 5.1022 5.4291 5.4291 5.6897 5.6897 7.2104 7.2104 7.5288 7.5288 7.7870 7.7870 8.6042 8.6042 k = 0.1115 0.0644 0.1821 ( 15823 PWs) bands (ev): -16.2625 -16.2625 -15.3558 -15.3558 -15.3136 -15.3136 -5.1283 -5.1283 -4.3590 -4.3590 -3.9977 -3.9977 -3.7454 -3.7454 -3.6423 -3.6423 -2.8877 -2.8877 -2.8543 -2.8543 -2.5384 -2.5384 -2.4112 -2.4112 -1.1385 -1.1385 5.1138 5.1138 5.4443 5.4443 5.6816 5.6816 7.1694 7.1694 7.4441 7.4441 7.6930 7.6930 8.6697 8.6697 k = 0.1014 0.0585 0.1655 ( 15835 PWs) bands (ev): -16.2636 -16.2636 -15.3555 -15.3555 -15.3124 -15.3124 -5.1288 -5.1288 -4.3529 -4.3529 -3.9846 -3.9846 -3.7450 -3.7450 -3.6558 -3.6558 -2.8943 -2.8943 -2.8665 -2.8665 -2.5193 -2.5193 -2.4094 -2.4094 -1.1541 -1.1541 5.1269 5.1269 5.4620 5.4620 5.6746 5.6746 7.1313 7.1313 7.3643 7.3643 7.5970 7.5970 8.7317 8.7317 k = 0.0912 0.0527 0.1490 ( 15823 PWs) bands (ev): -16.2646 -16.2646 -15.3553 -15.3553 -15.3114 -15.3114 -5.1292 -5.1292 -4.3467 -4.3467 -3.9727 -3.9727 -3.7441 -3.7441 -3.6686 -3.6686 -2.9007 -2.9007 -2.8780 -2.8780 -2.5005 -2.5005 -2.4077 -2.4077 -1.1697 -1.1697 5.1409 5.1409 5.4824 5.4824 5.6691 5.6691 7.0963 7.0963 7.2900 7.2900 7.5010 7.5010 8.7881 8.7881 k = 0.0811 0.0468 0.1324 ( 15815 PWs) bands (ev): -16.2656 -16.2656 -15.3550 -15.3550 -15.3105 -15.3105 -5.1297 -5.1297 -4.3408 -4.3408 -3.9621 -3.9621 -3.7428 -3.7428 -3.6806 -3.6806 -2.9069 -2.9069 -2.8887 -2.8887 -2.4824 -2.4824 -2.4062 -2.4062 -1.1850 -1.1850 5.1551 5.1551 5.5052 5.5052 5.6651 5.6651 7.0646 7.0646 7.2215 7.2215 7.4069 7.4069 8.8375 8.8376 k = 0.0709 0.0410 0.1159 ( 15803 PWs) bands (ev): -16.2665 -16.2665 -15.3547 -15.3547 -15.3097 -15.3097 -5.1300 -5.1300 -4.3350 -4.3350 -3.9528 -3.9528 -3.7412 -3.7412 -3.6918 -3.6918 -2.9126 -2.9126 -2.8985 -2.8985 -2.4653 -2.4653 -2.4048 -2.4048 -1.1996 -1.1996 5.1687 5.1687 5.5300 5.5300 5.6625 5.6625 7.0363 7.0363 7.1593 7.1593 7.3165 7.3165 8.8790 8.8790 k = 0.0608 0.0351 0.0993 ( 15787 PWs) bands (ev): -16.2672 -16.2672 -15.3545 -15.3545 -15.3090 -15.3090 -5.1303 -5.1303 -4.3297 -4.3297 -3.9449 -3.9449 -3.7394 -3.7394 -3.7018 -3.7018 -2.9178 -2.9178 -2.9073 -2.9073 -2.4495 -2.4495 -2.4036 -2.4036 -1.2133 -1.2133 5.1813 5.1813 5.5562 5.5562 5.6613 5.6613 7.0116 7.0116 7.1039 7.1039 7.2316 7.2316 8.9126 8.9126 k = 0.0507 0.0293 0.0828 ( 15797 PWs) bands (ev): -16.2679 -16.2679 -15.3543 -15.3543 -15.3083 -15.3083 -5.1306 -5.1306 -4.3248 -4.3248 -3.9383 -3.9383 -3.7375 -3.7375 -3.7106 -3.7106 -2.9224 -2.9224 -2.9150 -2.9150 -2.4353 -2.4353 -2.4025 -2.4025 -1.2257 -1.2257 5.1924 5.1924 5.5828 5.5828 5.6612 5.6612 6.9906 6.9906 7.0558 7.0558 7.1541 7.1541 8.9391 8.9391 k = 0.0405 0.0234 0.0662 ( 15791 PWs) bands (ev): -16.2685 -16.2685 -15.3541 -15.3541 -15.3078 -15.3078 -5.1308 -5.1308 -4.3207 -4.3207 -3.9330 -3.9330 -3.7357 -3.7357 -3.7180 -3.7180 -2.9262 -2.9262 -2.9214 -2.9214 -2.4231 -2.4231 -2.4017 -2.4017 -1.2364 -1.2364 5.2016 5.2016 5.6084 5.6084 5.6620 5.6620 6.9732 6.9732 7.0155 7.0155 7.0863 7.0863 8.9594 8.9594 k = 0.0304 0.0176 0.0497 ( 15777 PWs) bands (ev): -16.2689 -16.2689 -15.3540 -15.3540 -15.3074 -15.3074 -5.1310 -5.1310 -4.3173 -4.3173 -3.9290 -3.9290 -3.7341 -3.7341 -3.7240 -3.7240 -2.9293 -2.9293 -2.9266 -2.9266 -2.4133 -2.4133 -2.4010 -2.4010 -1.2451 -1.2451 5.2089 5.2089 5.6312 5.6312 5.6631 5.6631 6.9596 6.9596 6.9835 6.9835 7.0302 7.0302 8.9743 8.9743 k = 0.0203 0.0117 0.0331 ( 15729 PWs) bands (ev): -16.2692 -16.2692 -15.3538 -15.3538 -15.3072 -15.3072 -5.1311 -5.1311 -4.3148 -4.3148 -3.9262 -3.9262 -3.7328 -3.7328 -3.7283 -3.7283 -2.9315 -2.9315 -2.9303 -2.9303 -2.4060 -2.4060 -2.4005 -2.4005 -1.2516 -1.2516 5.2140 5.2140 5.6495 5.6495 5.6642 5.6642 6.9498 6.9498 6.9603 6.9603 6.9881 6.9881 8.9846 8.9846 k = 0.0101 0.0059 0.0166 ( 15685 PWs) bands (ev): -16.2694 -16.2694 -15.3538 -15.3538 -15.3070 -15.3070 -5.1312 -5.1312 -4.3133 -4.3133 -3.9245 -3.9245 -3.7320 -3.7320 -3.7309 -3.7309 -2.9329 -2.9329 -2.9326 -2.9326 -2.4016 -2.4016 -2.4002 -2.4002 -1.2555 -1.2555 5.2171 5.2171 5.6613 5.6613 5.6651 5.6651 6.9437 6.9437 6.9462 6.9462 6.9622 6.9622 8.9907 8.9907 k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -16.2695 -16.2695 -15.3538 -15.3538 -15.3069 -15.3069 -5.1312 -5.1312 -4.3127 -4.3127 -3.9239 -3.9239 -3.7318 -3.7318 -3.7318 -3.7318 -2.9333 -2.9333 -2.9333 -2.9333 -2.4001 -2.4001 -2.4001 -2.4001 -1.2569 -1.2569 5.2182 5.2182 5.6654 5.6654 5.6654 5.6654 6.9414 6.9414 6.9414 6.9414 6.9536 6.9536 8.9927 8.9927 k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -16.2695 -16.2695 -15.3538 -15.3538 -15.3069 -15.3069 -5.1312 -5.1312 -4.3127 -4.3127 -3.9239 -3.9239 -3.7318 -3.7318 -3.7318 -3.7318 -2.9333 -2.9333 -2.9333 -2.9333 -2.4001 -2.4001 -2.4001 -2.4001 -1.2569 -1.2569 5.2182 5.2182 5.6654 5.6654 5.6654 5.6654 6.9414 6.9414 6.9414 6.9414 6.9536 6.9536 8.9927 8.9927 k = 0.0167 0.0096 0.0068 ( 15689 PWs) bands (ev): -16.2694 -16.2694 -15.3538 -15.3538 -15.3070 -15.3070 -5.1312 -5.1312 -4.3133 -4.3133 -3.9245 -3.9245 -3.7321 -3.7321 -3.7308 -3.7308 -2.9329 -2.9329 -2.9326 -2.9326 -2.4016 -2.4016 -2.4002 -2.4002 -1.2555 -1.2555 5.2171 5.2171 5.6617 5.6617 5.6646 5.6646 6.9449 6.9449 6.9453 6.9453 6.9621 6.9621 8.9906 8.9906 k = 0.0333 0.0192 0.0136 ( 15731 PWs) bands (ev): -16.2692 -16.2692 -15.3539 -15.3539 -15.3072 -15.3072 -5.1311 -5.1311 -4.3148 -4.3148 -3.9262 -3.9262 -3.7331 -3.7331 -3.7280 -3.7280 -2.9315 -2.9315 -2.9303 -2.9303 -2.4060 -2.4060 -2.4006 -2.4006 -1.2515 -1.2515 5.2141 5.2141 5.6512 5.6512 5.6622 5.6622 6.9551 6.9551 6.9568 6.9568 6.9873 6.9873 8.9845 8.9845 k = 0.0500 0.0289 0.0204 ( 15764 PWs) bands (ev): -16.2689 -16.2689 -15.3540 -15.3540 -15.3074 -15.3074 -5.1310 -5.1310 -4.3173 -4.3173 -3.9291 -3.9291 -3.7347 -3.7347 -3.7233 -3.7233 -2.9292 -2.9292 -2.9266 -2.9266 -2.4133 -2.4133 -2.4011 -2.4011 -1.2450 -1.2450 5.2091 5.2091 5.6348 5.6348 5.6583 5.6583 6.9721 6.9721 6.9757 6.9757 7.0277 7.0277 8.9742 8.9742 k = 0.0667 0.0385 0.0272 ( 15779 PWs) bands (ev): -16.2685 -16.2685 -15.3541 -15.3541 -15.3079 -15.3079 -5.1308 -5.1308 -4.3207 -4.3207 -3.9332 -3.9332 -3.7369 -3.7369 -3.7167 -3.7167 -2.9260 -2.9260 -2.9214 -2.9214 -2.4231 -2.4231 -2.4019 -2.4019 -1.2362 -1.2362 5.2023 5.2023 5.6144 5.6144 5.6532 5.6532 6.9957 6.9957 7.0020 7.0020 7.0816 7.0816 8.9592 8.9592 k = 0.0833 0.0481 0.0340 ( 15782 PWs) bands (ev): -16.2679 -16.2679 -15.3543 -15.3543 -15.3084 -15.3084 -5.1306 -5.1306 -4.3248 -4.3248 -3.9386 -3.9386 -3.7397 -3.7397 -3.7083 -3.7083 -2.9220 -2.9220 -2.9150 -2.9150 -2.4353 -2.4353 -2.4030 -2.4030 -1.2254 -1.2254 5.1942 5.1942 5.5913 5.5913 5.6470 5.6470 7.0256 7.0256 7.0351 7.0351 7.1471 7.1471 8.9389 8.9389 k = 0.1000 0.0577 0.0408 ( 15782 PWs) bands (ev): -16.2672 -16.2672 -15.3545 -15.3545 -15.3090 -15.3090 -5.1303 -5.1303 -4.3296 -4.3296 -3.9452 -3.9452 -3.7429 -3.7429 -3.6981 -3.6981 -2.9173 -2.9173 -2.9074 -2.9074 -2.4494 -2.4494 -2.4042 -2.4042 -1.2129 -1.2129 5.1850 5.1850 5.5673 5.5673 5.6402 5.6402 7.0616 7.0616 7.0748 7.0748 7.2220 7.2220 8.9124 8.9124 k = 0.1167 0.0674 0.0476 ( 15809 PWs) bands (ev): -16.2664 -16.2664 -15.3547 -15.3547 -15.3097 -15.3097 -5.1300 -5.1300 -4.3347 -4.3347 -3.9531 -3.9531 -3.7467 -3.7467 -3.6863 -3.6863 -2.9118 -2.9118 -2.8988 -2.8988 -2.4652 -2.4652 -2.4056 -2.4056 -1.1992 -1.1992 5.1751 5.1751 5.5435 5.5435 5.6328 5.6328 7.1035 7.1035 7.1207 7.1207 7.3045 7.3045 8.8784 8.8784 k = 0.1333 0.0770 0.0544 ( 15821 PWs) bands (ev): -16.2656 -16.2656 -15.3550 -15.3550 -15.3106 -15.3106 -5.1296 -5.1296 -4.3402 -4.3402 -3.9622 -3.9622 -3.7509 -3.7509 -3.6730 -3.6730 -2.9058 -2.9058 -2.8894 -2.8894 -2.4823 -2.4823 -2.4071 -2.4071 -1.1845 -1.1845 5.1650 5.1650 5.5209 5.5209 5.6253 5.6253 7.1509 7.1509 7.1723 7.1723 7.3930 7.3930 8.8358 8.8358 k = 0.1500 0.0866 0.0612 ( 15815 PWs) bands (ev): -16.2646 -16.2646 -15.3552 -15.3552 -15.3115 -15.3115 -5.1292 -5.1292 -4.3458 -4.3458 -3.9724 -3.9724 -3.7554 -3.7554 -3.6584 -3.6584 -2.8992 -2.8992 -2.8792 -2.8792 -2.5003 -2.5003 -2.4089 -2.4089 -1.1693 -1.1693 5.1553 5.1553 5.5000 5.5000 5.6178 5.6178 7.2036 7.2036 7.2293 7.2293 7.4861 7.4861 8.7843 8.7843 k = 0.1667 0.0962 0.0680 ( 15803 PWs) bands (ev): -16.2636 -16.2636 -15.3555 -15.3555 -15.3126 -15.3126 -5.1288 -5.1288 -4.3515 -4.3515 -3.9835 -3.9835 -3.7601 -3.7601 -3.6426 -3.6426 -2.8922 -2.8922 -2.8685 -2.8685 -2.5190 -2.5190 -2.4107 -2.4107 -1.1538 -1.1538 5.1463 5.1463 5.4811 5.4811 5.6105 5.6105 7.2611 7.2611 7.2911 7.2911 7.5827 7.5827 8.7251 8.7251 k = 0.1833 0.1058 0.0748 ( 15779 PWs) bands (ev): -16.2625 -16.2625 -15.3557 -15.3557 -15.3137 -15.3137 -5.1283 -5.1283 -4.3570 -4.3570 -3.9955 -3.9955 -3.7651 -3.7651 -3.6259 -3.6259 -2.8848 -2.8848 -2.8575 -2.8575 -2.5381 -2.5381 -2.4127 -2.4127 -1.1382 -1.1382 5.1385 5.1385 5.4645 5.4645 5.6037 5.6037 7.3232 7.3232 7.3575 7.3575 7.6818 7.6818 8.6602 8.6602 k = 0.2000 0.1155 0.0816 ( 15791 PWs) bands (ev): -16.2613 -16.2613 -15.3559 -15.3559 -15.3150 -15.3150 -5.1277 -5.1277 -4.3624 -4.3624 -4.0083 -4.0083 -3.7703 -3.7703 -3.6083 -3.6083 -2.8772 -2.8772 -2.8464 -2.8464 -2.5573 -2.5573 -2.4147 -2.4147 -1.1229 -1.1229 5.1323 5.1323 5.4501 5.4501 5.5974 5.5974 7.3894 7.3894 7.4280 7.4280 7.7825 7.7825 8.5921 8.5921 k = 0.2167 0.1251 0.0885 ( 15791 PWs) bands (ev): -16.2601 -16.2601 -15.3561 -15.3561 -15.3163 -15.3163 -5.1272 -5.1272 -4.3674 -4.3674 -4.0216 -4.0216 -3.7755 -3.7755 -3.5901 -3.5901 -2.8694 -2.8694 -2.8353 -2.8353 -2.5764 -2.5764 -2.4168 -2.4168 -1.1079 -1.1079 5.1277 5.1277 5.4379 5.4379 5.5918 5.5918 7.4595 7.4595 7.5022 7.5022 7.8841 7.8841 8.5232 8.5232 k = 0.2333 0.1347 0.0953 ( 15791 PWs) bands (ev): -16.2589 -16.2589 -15.3562 -15.3562 -15.3177 -15.3177 -5.1266 -5.1266 -4.3722 -4.3722 -4.0353 -4.0353 -3.7808 -3.7808 -3.5714 -3.5714 -2.8615 -2.8615 -2.8245 -2.8245 -2.5952 -2.5952 -2.4190 -2.4190 -1.0935 -1.0935 5.1250 5.1250 5.4277 5.4277 5.5868 5.5868 7.5330 7.5330 7.5796 7.5796 7.9861 7.9861 8.4557 8.4557 k = 0.2500 0.1443 0.1021 ( 15788 PWs) bands (ev): -16.2576 -16.2576 -15.3563 -15.3563 -15.3192 -15.3192 -5.1260 -5.1260 -4.3764 -4.3764 -4.0493 -4.0493 -3.7860 -3.7860 -3.5524 -3.5524 -2.8536 -2.8536 -2.8141 -2.8141 -2.6136 -2.6136 -2.4211 -2.4211 -1.0797 -1.0797 5.1240 5.1240 5.4194 5.4194 5.5827 5.5827 7.6095 7.6095 7.6598 7.6598 8.0878 8.0878 8.3918 8.3918 k = 0.2667 0.1540 0.1089 ( 15781 PWs) bands (ev): -16.2564 -16.2564 -15.3563 -15.3563 -15.3207 -15.3207 -5.1254 -5.1254 -4.3803 -4.3803 -4.0633 -4.0633 -3.7912 -3.7912 -3.5332 -3.5332 -2.8458 -2.8458 -2.8042 -2.8042 -2.6315 -2.6315 -2.4233 -2.4233 -1.0666 -1.0666 5.1246 5.1246 5.4127 5.4127 5.5793 5.5793 7.6885 7.6885 7.7423 7.7423 8.1883 8.1883 8.3336 8.3336 k = 0.2833 0.1636 0.1157 ( 15808 PWs) bands (ev): -16.2551 -16.2551 -15.3563 -15.3563 -15.3223 -15.3223 -5.1247 -5.1247 -4.3836 -4.3836 -4.0774 -4.0774 -3.7962 -3.7962 -3.5141 -3.5141 -2.8382 -2.8382 -2.7951 -2.7951 -2.6487 -2.6487 -2.4254 -2.4254 -1.0543 -1.0543 5.1266 5.1266 5.4076 5.4076 5.5766 5.5766 7.7693 7.7693 7.8263 7.8263 8.2648 8.2648 8.3052 8.3052 k = 0.3000 0.1732 0.1225 ( 15808 PWs) bands (ev): -16.2539 -16.2539 -15.3562 -15.3562 -15.3239 -15.3239 -5.1241 -5.1241 -4.3864 -4.3864 -4.0913 -4.0913 -3.8010 -3.8010 -3.4951 -3.4951 -2.8309 -2.8309 -2.7866 -2.7866 -2.6652 -2.6652 -2.4275 -2.4275 -1.0427 -1.0427 5.1297 5.1297 5.4038 5.4038 5.5746 5.5746 7.8514 7.8514 7.9112 7.9112 8.2299 8.2299 8.3947 8.3947 k = 0.3167 0.1828 0.1293 ( 15793 PWs) bands (ev): -16.2527 -16.2527 -15.3560 -15.3560 -15.3256 -15.3256 -5.1235 -5.1235 -4.3888 -4.3888 -4.1048 -4.1048 -3.8056 -3.8056 -3.4765 -3.4765 -2.8238 -2.8238 -2.7791 -2.7791 -2.6808 -2.6808 -2.4294 -2.4294 -1.0320 -1.0320 5.1336 5.1336 5.4010 5.4010 5.5733 5.5733 7.9338 7.9338 7.9960 7.9960 8.1933 8.1933 8.4929 8.4929 k = 0.3333 0.1925 0.1361 ( 15787 PWs) bands (ev): -16.2516 -16.2516 -15.3557 -15.3557 -15.3273 -15.3273 -5.1230 -5.1230 -4.3906 -4.3906 -4.1178 -4.1178 -3.8099 -3.8099 -3.4584 -3.4584 -2.8172 -2.8172 -2.7724 -2.7724 -2.6955 -2.6955 -2.4313 -2.4313 -1.0221 -1.0221 5.1379 5.1379 5.3992 5.3992 5.5725 5.5725 8.0152 8.0152 8.0794 8.0794 8.1649 8.1649 8.5899 8.5899 k = 0.3500 0.2021 0.1429 ( 15781 PWs) bands (ev): -16.2505 -16.2505 -15.3553 -15.3553 -15.3289 -15.3289 -5.1224 -5.1224 -4.3920 -4.3920 -4.1303 -4.1303 -3.8140 -3.8140 -3.4410 -3.4410 -2.8110 -2.8110 -2.7667 -2.7667 -2.7092 -2.7092 -2.4331 -2.4331 -1.0130 -1.0130 5.1424 5.1424 5.3980 5.3980 5.5722 5.5722 8.0940 8.0940 8.1457 8.1457 8.1597 8.1597 8.6808 8.6808 k = 0.3667 0.2117 0.1497 ( 15778 PWs) bands (ev): -16.2495 -16.2495 -15.3549 -15.3549 -15.3306 -15.3306 -5.1219 -5.1219 -4.3930 -4.3930 -4.1419 -4.1419 -3.8176 -3.8176 -3.4245 -3.4245 -2.8053 -2.8053 -2.7618 -2.7618 -2.7219 -2.7219 -2.4347 -2.4347 -1.0048 -1.0048 5.1468 5.1468 5.3973 5.3973 5.5722 5.5722 8.1343 8.1343 8.1693 8.1693 8.2349 8.2349 8.7323 8.7323 k = 0.3833 0.2213 0.1565 ( 15781 PWs) bands (ev): -16.2486 -16.2486 -15.3544 -15.3544 -15.3322 -15.3322 -5.1215 -5.1215 -4.3936 -4.3936 -4.1526 -4.1526 -3.8209 -3.8209 -3.4092 -3.4092 -2.8002 -2.8002 -2.7579 -2.7579 -2.7333 -2.7333 -2.4361 -2.4361 -0.9974 -0.9974 5.1509 5.1509 5.3969 5.3969 5.5725 5.5725 8.1327 8.1327 8.2360 8.2360 8.3024 8.3024 8.7506 8.7506 k = 0.4000 0.2309 0.1633 ( 15757 PWs) bands (ev): -16.2478 -16.2478 -15.3538 -15.3538 -15.3338 -15.3338 -5.1211 -5.1211 -4.3939 -4.3939 -4.1623 -4.1623 -3.8239 -3.8239 -3.3952 -3.3952 -2.7956 -2.7956 -2.7551 -2.7551 -2.7432 -2.7432 -2.4374 -2.4374 -0.9909 -0.9909 5.1546 5.1546 5.3967 5.3967 5.5731 5.5731 8.1384 8.1384 8.2930 8.2930 8.3596 8.3596 8.7745 8.7745 k = 0.4167 0.2406 0.1701 ( 15766 PWs) bands (ev): -16.2471 -16.2471 -15.3532 -15.3532 -15.3353 -15.3353 -5.1207 -5.1207 -4.3939 -4.3939 -4.1708 -4.1708 -3.8264 -3.8264 -3.3829 -3.3829 -2.7917 -2.7917 -2.7558 -2.7558 -2.7489 -2.7489 -2.4385 -2.4385 -0.9854 -0.9854 5.1577 5.1577 5.3966 5.3966 5.5737 5.5737 8.1501 8.1501 8.3381 8.3381 8.4049 8.4049 8.8085 8.8085 k = 0.4333 0.2502 0.1769 ( 15763 PWs) bands (ev): -16.2466 -16.2466 -15.3525 -15.3525 -15.3367 -15.3367 -5.1204 -5.1204 -4.3938 -4.3938 -4.1780 -4.1780 -3.8284 -3.8284 -3.3724 -3.3724 -2.7885 -2.7885 -2.7618 -2.7618 -2.7485 -2.7485 -2.4395 -2.4395 -0.9808 -0.9808 5.1602 5.1602 5.3965 5.3965 5.5743 5.5743 8.1659 8.1659 8.3710 8.3710 8.4382 8.4382 8.8514 8.8514 k = 0.4500 0.2598 0.1837 ( 15790 PWs) bands (ev): -16.2461 -16.2461 -15.3519 -15.3519 -15.3378 -15.3378 -5.1202 -5.1202 -4.3936 -4.3936 -4.1837 -4.1837 -3.8301 -3.8301 -3.3639 -3.3639 -2.7859 -2.7859 -2.7676 -2.7676 -2.7474 -2.7474 -2.4402 -2.4402 -0.9772 -0.9772 5.1622 5.1622 5.3964 5.3964 5.5749 5.5749 8.1831 8.1831 8.3934 8.3934 8.4609 8.4609 8.8983 8.8983 k = 0.4667 0.2694 0.1905 ( 15784 PWs) bands (ev): -16.2458 -16.2458 -15.3514 -15.3514 -15.3388 -15.3388 -5.1200 -5.1200 -4.3934 -4.3934 -4.1879 -4.1879 -3.8312 -3.8312 -3.3578 -3.3578 -2.7841 -2.7841 -2.7719 -2.7719 -2.7465 -2.7465 -2.4407 -2.4407 -0.9746 -0.9746 5.1636 5.1636 5.3964 5.3964 5.5753 5.5753 8.1988 8.1988 8.4075 8.4075 8.4751 8.4751 8.9419 8.9419 k = 0.4833 0.2791 0.1973 ( 15802 PWs) bands (ev): -16.2456 -16.2456 -15.3510 -15.3510 -15.3394 -15.3394 -5.1199 -5.1199 -4.3933 -4.3933 -4.1904 -4.1904 -3.8320 -3.8320 -3.3540 -3.3540 -2.7830 -2.7830 -2.7745 -2.7745 -2.7460 -2.7460 -2.4410 -2.4410 -0.9730 -0.9730 5.1644 5.1644 5.3964 5.3964 5.5756 5.5756 8.2097 8.2097 8.4152 8.4152 8.4828 8.4828 8.9735 8.9735 k = 0.5000 0.2887 0.2041 ( 15808 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3396 -15.3396 -5.1199 -5.1199 -4.3932 -4.3932 -4.1913 -4.1913 -3.8322 -3.8322 -3.3527 -3.3527 -2.7826 -2.7826 -2.7754 -2.7754 -2.7458 -2.7458 -2.4411 -2.4411 -0.9725 -0.9725 5.1647 5.1647 5.3964 5.3964 5.5757 5.5757 8.2136 8.2136 8.4177 8.4177 8.4853 8.4853 8.9852 8.9852 k = 0.5000 0.2887 0.2041 ( 15808 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3396 -15.3396 -5.1199 -5.1199 -4.3932 -4.3932 -4.1913 -4.1913 -3.8322 -3.8322 -3.3527 -3.3527 -2.7826 -2.7826 -2.7754 -2.7754 -2.7458 -2.7458 -2.4411 -2.4411 -0.9725 -0.9725 5.1647 5.1647 5.3964 5.3964 5.5757 5.5757 8.2136 8.2136 8.4177 8.4177 8.4853 8.4853 8.9852 8.9852 k = 0.5060 0.2715 0.2138 ( 15796 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3397 -15.3397 -5.1198 -5.1198 -4.3935 -4.3935 -4.1922 -4.1922 -3.8309 -3.8309 -3.3532 -3.3532 -2.7845 -2.7845 -2.7755 -2.7755 -2.7433 -2.7433 -2.4413 -2.4413 -0.9724 -0.9724 5.1656 5.1656 5.3974 5.3974 5.5764 5.5764 8.2112 8.2112 8.4127 8.4127 8.4790 8.4790 8.9891 8.9891 k = 0.5119 0.2543 0.2236 ( 15780 PWs) bands (ev): -16.2454 -16.2454 -15.3508 -15.3508 -15.3398 -15.3398 -5.1198 -5.1198 -4.3942 -4.3942 -4.1950 -4.1950 -3.8271 -3.8271 -3.3548 -3.3548 -2.7888 -2.7888 -2.7756 -2.7756 -2.7368 -2.7368 -2.4417 -2.4417 -0.9722 -0.9722 5.1684 5.1684 5.4004 5.4004 5.5785 5.5785 8.2036 8.2036 8.3964 8.3964 8.4642 8.4642 8.9983 8.9983 k = 0.5179 0.2371 0.2333 ( 15769 PWs) bands (ev): -16.2452 -16.2452 -15.3508 -15.3508 -15.3400 -15.3400 -5.1196 -5.1196 -4.3954 -4.3954 -4.1993 -4.1993 -3.8209 -3.8209 -3.3573 -3.3573 -2.7942 -2.7942 -2.7758 -2.7758 -2.7281 -2.7281 -2.4424 -2.4424 -0.9720 -0.9720 5.1729 5.1729 5.4053 5.4053 5.5820 5.5820 8.1907 8.1907 8.3683 8.3683 8.4477 8.4477 9.0080 9.0080 k = 0.5238 0.2199 0.2430 ( 15777 PWs) bands (ev): -16.2450 -16.2450 -15.3508 -15.3508 -15.3403 -15.3403 -5.1194 -5.1194 -4.3972 -4.3972 -4.2050 -4.2050 -3.8127 -3.8127 -3.3607 -3.3607 -2.7998 -2.7998 -2.7760 -2.7760 -2.7179 -2.7179 -2.4434 -2.4434 -0.9716 -0.9716 5.1789 5.1789 5.4122 5.4122 5.5868 5.5868 8.1717 8.1717 8.3322 8.3322 8.4323 8.4323 9.0143 9.0143 k = 0.5298 0.2028 0.2527 ( 15754 PWs) bands (ev): -16.2447 -16.2447 -15.3508 -15.3508 -15.3407 -15.3407 -5.1192 -5.1192 -4.3994 -4.3994 -4.2116 -4.2116 -3.8029 -3.8029 -3.3648 -3.3648 -2.8051 -2.8051 -2.7762 -2.7762 -2.7069 -2.7069 -2.4447 -2.4447 -0.9711 -0.9711 5.1864 5.1864 5.4209 5.4209 5.5928 5.5928 8.1464 8.1464 8.2936 8.2936 8.4175 8.4175 8.9985 8.9985 k = 0.5357 0.1856 0.2624 ( 15749 PWs) bands (ev): -16.2444 -16.2444 -15.3507 -15.3507 -15.3411 -15.3411 -5.1190 -5.1190 -4.4022 -4.4022 -4.2188 -4.2188 -3.7918 -3.7918 -3.3696 -3.3696 -2.8102 -2.8102 -2.7765 -2.7765 -2.6952 -2.6952 -2.4463 -2.4463 -0.9704 -0.9704 5.1950 5.1950 5.4312 5.4312 5.6000 5.6000 8.1152 8.1152 8.2559 8.2559 8.4028 8.4028 8.9149 8.9149 k = 0.5417 0.1684 0.2722 ( 15750 PWs) bands (ev): -16.2440 -16.2440 -15.3507 -15.3507 -15.3416 -15.3416 -5.1187 -5.1187 -4.4056 -4.4056 -4.2263 -4.2263 -3.7799 -3.7799 -3.3749 -3.3749 -2.8149 -2.8149 -2.7766 -2.7766 -2.6832 -2.6832 -2.4483 -2.4483 -0.9695 -0.9695 5.2045 5.2045 5.4432 5.4432 5.6081 5.6081 8.0798 8.0798 8.2192 8.2192 8.3883 8.3883 8.8291 8.8291 k = 0.5476 0.1512 0.2819 ( 15750 PWs) bands (ev): -16.2436 -16.2436 -15.3507 -15.3507 -15.3421 -15.3421 -5.1184 -5.1184 -4.4095 -4.4095 -4.2337 -4.2337 -3.7674 -3.7674 -3.3804 -3.3804 -2.8193 -2.8193 -2.7766 -2.7766 -2.6709 -2.6709 -2.4505 -2.4505 -0.9685 -0.9685 5.2146 5.2146 5.4564 5.4564 5.6172 5.6172 8.0426 8.0426 8.1819 8.1819 8.3741 8.3741 8.7505 8.7505 k = 0.5536 0.1340 0.2916 ( 15762 PWs) bands (ev): -16.2431 -16.2431 -15.3507 -15.3507 -15.3427 -15.3427 -5.1181 -5.1181 -4.4139 -4.4139 -4.2408 -4.2408 -3.7548 -3.7548 -3.3860 -3.3860 -2.8236 -2.8236 -2.7765 -2.7765 -2.6585 -2.6585 -2.4530 -2.4530 -0.9673 -0.9673 5.2251 5.2251 5.4708 5.4708 5.6272 5.6272 8.0057 8.0057 8.1421 8.1421 8.3607 8.3607 8.6817 8.6817 k = 0.5595 0.1168 0.3013 ( 15769 PWs) bands (ev): -16.2426 -16.2426 -15.3507 -15.3507 -15.3433 -15.3433 -5.1177 -5.1177 -4.4188 -4.4188 -4.2473 -4.2473 -3.7423 -3.7423 -3.3916 -3.3916 -2.8277 -2.8277 -2.7761 -2.7761 -2.6461 -2.6461 -2.4558 -2.4558 -0.9659 -0.9659 5.2355 5.2355 5.4861 5.4861 5.6381 5.6381 7.9705 7.9705 8.0980 8.0980 8.3482 8.3482 8.6250 8.6250 k = 0.5655 0.0997 0.3110 ( 15773 PWs) bands (ev): -16.2422 -16.2422 -15.3507 -15.3507 -15.3438 -15.3438 -5.1174 -5.1174 -4.4241 -4.4241 -4.2531 -4.2531 -3.7304 -3.7304 -3.3968 -3.3968 -2.8318 -2.8318 -2.7754 -2.7754 -2.6338 -2.6338 -2.4588 -2.4588 -0.9644 -0.9644 5.2457 5.2457 5.5019 5.5019 5.6497 5.6497 7.9375 7.9375 8.0488 8.0488 8.3369 8.3369 8.5817 8.5817 k = 0.5714 0.0825 0.3208 ( 15774 PWs) bands (ev): -16.2416 -16.2416 -15.3509 -15.3509 -15.3443 -15.3443 -5.1171 -5.1171 -4.4298 -4.4298 -4.2581 -4.2581 -3.7193 -3.7193 -3.4015 -3.4015 -2.8359 -2.8359 -2.7744 -2.7744 -2.6218 -2.6218 -2.4621 -2.4621 -0.9628 -0.9628 5.2553 5.2553 5.5181 5.5181 5.6622 5.6622 7.9068 7.9068 7.9950 7.9950 8.3270 8.3270 8.5523 8.5523 k = 0.5774 0.0653 0.3305 ( 15765 PWs) bands (ev): -16.2411 -16.2411 -15.3511 -15.3511 -15.3447 -15.3447 -5.1168 -5.1168 -4.4357 -4.4357 -4.2623 -4.2623 -3.7092 -3.7092 -3.4055 -3.4055 -2.8402 -2.8402 -2.7729 -2.7729 -2.6101 -2.6101 -2.4656 -2.4656 -0.9610 -0.9610 5.2641 5.2641 5.5342 5.5342 5.6756 5.6756 7.8780 7.8780 7.9381 7.9381 8.3186 8.3186 8.5365 8.5365 k = 0.5833 0.0481 0.3402 ( 15769 PWs) bands (ev): -16.2407 -16.2407 -15.3514 -15.3514 -15.3449 -15.3449 -5.1166 -5.1166 -4.4418 -4.4418 -4.2656 -4.2656 -3.7004 -3.7004 -3.4086 -3.4086 -2.8446 -2.8446 -2.7710 -2.7710 -2.5989 -2.5989 -2.4693 -2.4693 -0.9592 -0.9592 5.2717 5.2717 5.5501 5.5501 5.6899 5.6899 7.8502 7.8502 7.8806 7.8806 8.3117 8.3117 8.5329 8.5329 k = 0.5893 0.0309 0.3499 ( 15759 PWs) bands (ev): -16.2402 -16.2402 -15.3519 -15.3519 -15.3450 -15.3450 -5.1163 -5.1163 -4.4479 -4.4479 -4.2680 -4.2680 -3.6930 -3.6930 -3.4108 -3.4108 -2.8492 -2.8492 -2.7687 -2.7687 -2.5882 -2.5882 -2.4731 -2.4731 -0.9575 -0.9575 5.2779 5.2779 5.5656 5.5656 5.7051 5.7051 7.8150 7.8150 7.8321 7.8321 8.3063 8.3063 8.5400 8.5400 k = 0.5952 0.0137 0.3596 ( 15766 PWs) bands (ev): -16.2397 -16.2397 -15.3525 -15.3525 -15.3449 -15.3449 -5.1161 -5.1161 -4.4539 -4.4539 -4.2695 -4.2695 -3.6873 -3.6873 -3.4119 -3.4119 -2.8540 -2.8540 -2.7660 -2.7660 -2.5781 -2.5781 -2.4770 -2.4770 -0.9557 -0.9557 5.2823 5.2823 5.5805 5.5805 5.7212 5.7212 7.7628 7.7628 7.8038 7.8038 8.3022 8.3022 8.5558 8.5558 k = 0.6012-0.0034 0.3694 ( 15763 PWs) bands (ev): -16.2393 -16.2393 -15.3532 -15.3532 -15.3447 -15.3447 -5.1159 -5.1159 -4.4597 -4.4597 -4.2702 -4.2702 -3.6831 -3.6831 -3.4121 -3.4121 -2.8590 -2.8590 -2.7628 -2.7628 -2.5687 -2.5687 -2.4809 -2.4809 -0.9541 -0.9541 5.2849 5.2849 5.5950 5.5950 5.7381 5.7381 7.7114 7.7114 7.7788 7.7788 8.2992 8.2992 8.5777 8.5777 k = 0.6071-0.0206 0.3791 ( 15771 PWs) bands (ev): -16.2390 -16.2390 -15.3540 -15.3540 -15.3444 -15.3444 -5.1158 -5.1158 -4.4651 -4.4651 -4.2700 -4.2700 -3.6805 -3.6805 -3.4115 -3.4115 -2.8641 -2.8641 -2.7592 -2.7592 -2.5601 -2.5601 -2.4847 -2.4847 -0.9527 -0.9527 5.2852 5.2852 5.6089 5.6089 5.7554 5.7554 7.6644 7.6644 7.7546 7.7546 8.2968 8.2968 8.6026 8.6026 k = 0.6131-0.0378 0.3888 ( 15774 PWs) bands (ev): -16.2387 -16.2387 -15.3548 -15.3548 -15.3439 -15.3439 -5.1157 -5.1157 -4.4702 -4.4702 -4.2691 -4.2691 -3.6794 -3.6794 -3.4101 -3.4101 -2.8693 -2.8693 -2.7553 -2.7553 -2.5526 -2.5526 -2.4883 -2.4883 -0.9515 -0.9515 5.2831 5.2831 5.6224 5.6224 5.7730 5.7730 7.6229 7.6229 7.7310 7.7310 8.2947 8.2947 8.6267 8.6267 k = 0.6190-0.0550 0.3985 ( 15770 PWs) bands (ev): -16.2384 -16.2384 -15.3556 -15.3556 -15.3434 -15.3434 -5.1157 -5.1157 -4.4749 -4.4749 -4.2673 -4.2673 -3.6795 -3.6795 -3.4084 -3.4084 -2.8745 -2.8745 -2.7511 -2.7511 -2.5463 -2.5463 -2.4913 -2.4913 -0.9505 -0.9505 5.2784 5.2784 5.6356 5.6356 5.7907 5.7907 7.5874 7.5874 7.7083 7.7083 8.2922 8.2922 8.6460 8.6460 k = 0.6250-0.0722 0.4082 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.6250-0.0722 0.4082 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.6154-0.0666 0.4240 ( 15772 PWs) bands (ev): -16.2383 -16.2383 -15.3563 -15.3563 -15.3429 -15.3429 -5.1157 -5.1157 -4.4789 -4.4789 -4.2651 -4.2651 -3.6803 -3.6803 -3.4067 -3.4067 -2.8790 -2.8790 -2.7471 -2.7471 -2.5416 -2.5416 -2.4936 -2.4936 -0.9498 -0.9498 5.2712 5.2712 5.6474 5.6474 5.8083 5.8083 7.5613 7.5613 7.6884 7.6884 8.2874 8.2874 8.6538 8.6538 k = 0.6058-0.0611 0.4397 ( 15770 PWs) bands (ev): -16.2382 -16.2382 -15.3562 -15.3562 -15.3430 -15.3430 -5.1157 -5.1157 -4.4787 -4.4787 -4.2660 -4.2660 -3.6790 -3.6790 -3.4077 -3.4077 -2.8774 -2.8774 -2.7483 -2.7483 -2.5414 -2.5414 -2.4940 -2.4940 -0.9495 -0.9495 5.2725 5.2725 5.6441 5.6441 5.8086 5.8086 7.5715 7.5715 7.6915 7.6915 8.2837 8.2837 8.6439 8.6439 k = 0.5962-0.0555 0.4554 ( 15761 PWs) bands (ev): -16.2382 -16.2382 -15.3560 -15.3560 -15.3433 -15.3433 -5.1157 -5.1157 -4.4782 -4.4782 -4.2675 -4.2675 -3.6769 -3.6769 -3.4092 -3.4092 -2.8749 -2.8749 -2.7503 -2.7503 -2.5411 -2.5411 -2.4945 -2.4945 -0.9489 -0.9489 5.2747 5.2747 5.6389 5.6389 5.8089 5.8089 7.5880 7.5880 7.6967 7.6967 8.2770 8.2770 8.6320 8.6320 k = 0.5865-0.0500 0.4711 ( 15769 PWs) bands (ev): -16.2381 -16.2381 -15.3557 -15.3557 -15.3436 -15.3436 -5.1157 -5.1157 -4.4776 -4.4776 -4.2695 -4.2695 -3.6741 -3.6741 -3.4113 -3.4113 -2.8714 -2.8714 -2.7532 -2.7532 -2.5406 -2.5406 -2.4954 -2.4954 -0.9483 -0.9483 5.2777 5.2777 5.6321 5.6321 5.8091 5.8091 7.6098 7.6098 7.7045 7.7045 8.2664 8.2664 8.6215 8.6215 k = 0.5769-0.0444 0.4868 ( 15768 PWs) bands (ev): -16.2381 -16.2381 -15.3554 -15.3554 -15.3440 -15.3440 -5.1157 -5.1157 -4.4769 -4.4769 -4.2719 -4.2719 -3.6708 -3.6708 -3.4138 -3.4138 -2.8670 -2.8670 -2.7567 -2.7567 -2.5400 -2.5400 -2.4964 -2.4964 -0.9475 -0.9475 5.2815 5.2815 5.6240 5.6240 5.8093 5.8093 7.6352 7.6352 7.7157 7.7157 8.2514 8.2514 8.6146 8.6146 k = 0.5673-0.0389 0.5025 ( 15750 PWs) bands (ev): -16.2380 -16.2380 -15.3550 -15.3550 -15.3446 -15.3446 -5.1157 -5.1157 -4.4761 -4.4761 -4.2745 -4.2745 -3.6671 -3.6671 -3.4164 -3.4164 -2.8618 -2.8618 -2.7611 -2.7611 -2.5392 -2.5392 -2.4976 -2.4976 -0.9466 -0.9466 5.2860 5.2860 5.6152 5.6152 5.8093 5.8093 7.6612 7.6612 7.7323 7.7323 8.2318 8.2318 8.6118 8.6118 k = 0.5577-0.0333 0.5182 ( 15766 PWs) bands (ev): -16.2379 -16.2379 -15.3545 -15.3545 -15.3452 -15.3452 -5.1157 -5.1157 -4.4753 -4.4753 -4.2773 -4.2773 -3.6632 -3.6632 -3.4192 -3.4192 -2.8560 -2.8560 -2.7661 -2.7661 -2.5382 -2.5382 -2.4989 -2.4989 -0.9457 -0.9457 5.2911 5.2911 5.6061 5.6061 5.8091 5.8091 7.6835 7.6835 7.7572 7.7572 8.2079 8.2079 8.5738 8.5738 k = 0.5481-0.0278 0.5339 ( 15762 PWs) bands (ev): -16.2378 -16.2378 -15.3539 -15.3539 -15.3458 -15.3458 -5.1157 -5.1157 -4.4745 -4.4745 -4.2801 -4.2801 -3.6594 -3.6594 -3.4219 -3.4219 -2.8497 -2.8497 -2.7717 -2.7717 -2.5371 -2.5371 -2.5003 -2.5003 -0.9448 -0.9448 5.2965 5.2965 5.5971 5.5971 5.8087 5.8087 7.7002 7.7002 7.7908 7.7908 8.1802 8.1802 8.5319 8.5319 k = 0.5385-0.0222 0.5496 ( 15760 PWs) bands (ev): -16.2378 -16.2378 -15.3532 -15.3532 -15.3466 -15.3466 -5.1157 -5.1157 -4.4737 -4.4737 -4.2826 -4.2826 -3.6559 -3.6559 -3.4244 -3.4244 -2.8430 -2.8430 -2.7778 -2.7778 -2.5358 -2.5358 -2.5018 -2.5018 -0.9440 -0.9440 5.3021 5.3021 5.5886 5.5886 5.8081 5.8081 7.7124 7.7124 7.8303 7.8303 8.1496 8.1496 8.4961 8.4961 k = 0.5288-0.0167 0.5653 ( 15760 PWs) bands (ev): -16.2377 -16.2377 -15.3525 -15.3525 -15.3474 -15.3474 -5.1157 -5.1157 -4.4730 -4.4730 -4.2849 -4.2849 -3.6529 -3.6529 -3.4265 -3.4265 -2.8361 -2.8361 -2.7843 -2.7843 -2.5345 -2.5345 -2.5032 -2.5032 -0.9432 -0.9432 5.3073 5.3073 5.5812 5.5812 5.8075 5.8075 7.7214 7.7214 7.8724 7.8724 8.1167 8.1167 8.4676 8.4676 k = 0.5192-0.0111 0.5810 ( 15778 PWs) bands (ev): -16.2376 -16.2376 -15.3517 -15.3517 -15.3482 -15.3482 -5.1157 -5.1157 -4.4725 -4.4725 -4.2867 -4.2867 -3.6505 -3.6505 -3.4280 -3.4280 -2.8293 -2.8293 -2.7908 -2.7908 -2.5332 -2.5332 -2.5045 -2.5045 -0.9427 -0.9427 5.3119 5.3119 5.5753 5.5753 5.8068 5.8068 7.7276 7.7276 7.9145 7.9145 8.0824 8.0824 8.4471 8.4471 k = 0.5096-0.0056 0.5967 ( 15764 PWs) bands (ev): -16.2376 -16.2376 -15.3509 -15.3509 -15.3491 -15.3491 -5.1156 -5.1156 -4.4722 -4.4722 -4.2878 -4.2878 -3.6491 -3.6491 -3.4290 -3.4290 -2.8234 -2.8234 -2.7965 -2.7965 -2.5323 -2.5323 -2.5055 -2.5055 -0.9423 -0.9423 5.3150 5.3150 5.5714 5.5714 5.8064 5.8064 7.7313 7.7313 7.9532 7.9532 8.0489 8.0489 8.4352 8.4352 k = 0.5000 0.0000 0.6124 ( 15776 PWs) bands (ev): -16.2376 -16.2376 -15.3500 -15.3500 -15.3500 -15.3500 -5.1156 -5.1156 -4.4721 -4.4721 -4.2882 -4.2882 -3.6486 -3.6486 -3.4293 -3.4293 -2.8207 -2.8207 -2.7991 -2.7991 -2.5319 -2.5319 -2.5059 -2.5059 -0.9422 -0.9422 5.3162 5.3162 5.5700 5.5700 5.8062 5.8062 7.7324 7.7324 7.9751 7.9751 8.0288 8.0288 8.4315 8.4315 k = 0.5000 0.0000 0.6124 ( 15776 PWs) bands (ev): -16.2376 -16.2376 -15.3500 -15.3500 -15.3500 -15.3500 -5.1156 -5.1156 -4.4721 -4.4721 -4.2882 -4.2882 -3.6486 -3.6486 -3.4293 -3.4293 -2.8207 -2.8207 -2.7991 -2.7991 -2.5319 -2.5319 -2.5059 -2.5059 -0.9422 -0.9422 5.3162 5.3162 5.5700 5.5700 5.8062 5.8062 7.7324 7.7324 7.9751 7.9751 8.0288 8.0288 8.4315 8.4315 k = 0.5000 0.0115 0.5960 ( 15766 PWs) bands (ev): -16.2376 -16.2376 -15.3500 -15.3500 -15.3500 -15.3500 -5.1157 -5.1157 -4.4717 -4.4717 -4.2881 -4.2881 -3.6489 -3.6489 -3.4292 -3.4292 -2.8210 -2.8210 -2.7989 -2.7989 -2.5330 -2.5330 -2.5050 -2.5050 -0.9424 -0.9424 5.3159 5.3159 5.5698 5.5698 5.8049 5.8049 7.7336 7.7336 7.9757 7.9757 8.0293 8.0293 8.4340 8.4340 k = 0.5000 0.0231 0.5797 ( 15778 PWs) bands (ev): -16.2377 -16.2377 -15.3500 -15.3500 -15.3498 -15.3498 -5.1157 -5.1157 -4.4707 -4.4707 -4.2876 -4.2876 -3.6500 -3.6500 -3.4291 -3.4291 -2.8217 -2.8217 -2.7980 -2.7980 -2.5361 -2.5361 -2.5027 -2.5027 -0.9430 -0.9430 5.3150 5.3150 5.5690 5.5690 5.8011 5.8011 7.7372 7.7372 7.9767 7.9767 8.0315 8.0315 8.4412 8.4412 k = 0.5000 0.0346 0.5634 ( 15774 PWs) bands (ev): -16.2379 -16.2379 -15.3500 -15.3500 -15.3496 -15.3496 -5.1157 -5.1157 -4.4691 -4.4691 -4.2869 -4.2869 -3.6517 -3.6517 -3.4287 -3.4287 -2.8228 -2.8228 -2.7968 -2.7968 -2.5405 -2.5405 -2.4995 -2.4995 -0.9439 -0.9439 5.3134 5.3134 5.5678 5.5678 5.7949 5.7949 7.7433 7.7433 7.9768 7.9768 8.0375 8.0375 8.4529 8.4529 k = 0.5000 0.0462 0.5471 ( 15768 PWs) bands (ev): -16.2381 -16.2381 -15.3501 -15.3501 -15.3494 -15.3494 -5.1157 -5.1157 -4.4668 -4.4668 -4.2859 -4.2859 -3.6543 -3.6543 -3.4281 -3.4281 -2.8241 -2.8241 -2.7953 -2.7953 -2.5460 -2.5460 -2.4959 -2.4959 -0.9452 -0.9452 5.3111 5.3111 5.5660 5.5660 5.7864 5.7864 7.7519 7.7519 7.9750 7.9750 8.0490 8.0490 8.4688 8.4688 k = 0.5000 0.0577 0.5307 ( 15760 PWs) bands (ev): -16.2384 -16.2384 -15.3501 -15.3501 -15.3490 -15.3490 -5.1158 -5.1158 -4.4639 -4.4639 -4.2845 -4.2845 -3.6578 -3.6578 -3.4272 -3.4272 -2.8254 -2.8254 -2.7937 -2.7937 -2.5523 -2.5523 -2.4920 -2.4920 -0.9467 -0.9467 5.3080 5.3080 5.5636 5.5636 5.7759 5.7759 7.7630 7.7630 7.9716 7.9716 8.0666 8.0666 8.4885 8.4885 k = 0.5000 0.0693 0.5144 ( 15750 PWs) bands (ev): -16.2387 -16.2387 -15.3501 -15.3501 -15.3486 -15.3486 -5.1159 -5.1159 -4.4605 -4.4605 -4.2828 -4.2828 -3.6622 -3.6622 -3.4259 -3.4259 -2.8267 -2.8267 -2.7920 -2.7920 -2.5593 -2.5593 -2.4880 -2.4880 -0.9485 -0.9485 5.3041 5.3041 5.5604 5.5604 5.7635 5.7635 7.7768 7.7768 7.9679 7.9679 8.0902 8.0902 8.5115 8.5115 k = 0.5000 0.0808 0.4981 ( 15756 PWs) bands (ev): -16.2390 -16.2390 -15.3502 -15.3502 -15.3481 -15.3481 -5.1160 -5.1160 -4.4565 -4.4565 -4.2807 -4.2807 -3.6676 -3.6676 -3.4241 -3.4241 -2.8277 -2.8277 -2.7903 -2.7903 -2.5670 -2.5670 -2.4840 -2.4840 -0.9505 -0.9505 5.2993 5.2993 5.5564 5.5564 5.7497 5.7497 7.7932 7.7932 7.9651 7.9651 8.1192 8.1192 8.5374 8.5374 k = 0.5000 0.0924 0.4817 ( 15742 PWs) bands (ev): -16.2394 -16.2394 -15.3502 -15.3502 -15.3476 -15.3476 -5.1161 -5.1161 -4.4522 -4.4522 -4.2782 -4.2782 -3.6740 -3.6740 -3.4218 -3.4218 -2.8285 -2.8285 -2.7886 -2.7886 -2.5754 -2.5754 -2.4799 -2.4799 -0.9526 -0.9526 5.2936 5.2936 5.5514 5.5514 5.7348 5.7348 7.8121 7.8121 7.9645 7.9645 8.1534 8.1534 8.5649 8.5649 k = 0.5000 0.1039 0.4654 ( 15744 PWs) bands (ev): -16.2399 -16.2399 -15.3503 -15.3503 -15.3470 -15.3470 -5.1163 -5.1163 -4.4474 -4.4474 -4.2753 -4.2753 -3.6815 -3.6815 -3.4189 -3.4189 -2.8290 -2.8290 -2.7870 -2.7870 -2.5845 -2.5845 -2.4759 -2.4759 -0.9547 -0.9547 5.2870 5.2870 5.5450 5.5450 5.7193 5.7193 7.8336 7.8336 7.9669 7.9669 8.1925 8.1925 8.5644 8.5644 k = 0.5000 0.1155 0.4491 ( 15750 PWs) bands (ev): -16.2403 -16.2403 -15.3503 -15.3503 -15.3464 -15.3464 -5.1165 -5.1165 -4.4424 -4.4424 -4.2718 -4.2718 -3.6901 -3.6901 -3.4153 -3.4153 -2.8291 -2.8291 -2.7855 -2.7855 -2.5942 -2.5942 -2.4719 -2.4719 -0.9569 -0.9569 5.2795 5.2795 5.5373 5.5373 5.7037 5.7037 7.8574 7.8574 7.9731 7.9731 8.2358 8.2358 8.5546 8.5546 k = 0.5000 0.1270 0.4327 ( 15758 PWs) bands (ev): -16.2408 -16.2408 -15.3504 -15.3504 -15.3458 -15.3458 -5.1167 -5.1167 -4.4372 -4.4372 -4.2678 -4.2678 -3.6996 -3.6996 -3.4112 -3.4112 -2.8287 -2.8287 -2.7841 -2.7841 -2.6045 -2.6045 -2.4682 -2.4682 -0.9590 -0.9590 5.2712 5.2712 5.5281 5.5281 5.6885 5.6885 7.8834 7.8834 7.9838 7.9838 8.2822 8.2822 8.5472 8.5472 k = 0.5000 0.1386 0.4164 ( 15746 PWs) bands (ev): -16.2413 -16.2413 -15.3504 -15.3504 -15.3451 -15.3451 -5.1170 -5.1170 -4.4319 -4.4319 -4.2633 -4.2633 -3.7100 -3.7100 -3.4066 -3.4066 -2.8280 -2.8280 -2.7828 -2.7828 -2.6152 -2.6152 -2.4645 -2.4645 -0.9610 -0.9610 5.2623 5.2623 5.5174 5.5174 5.6738 5.6738 7.9114 7.9114 7.9994 7.9994 8.3295 8.3295 8.5449 8.5449 k = 0.5000 0.1501 0.4001 ( 15746 PWs) bands (ev): -16.2418 -16.2418 -15.3505 -15.3505 -15.3445 -15.3445 -5.1173 -5.1173 -4.4267 -4.4267 -4.2581 -4.2581 -3.7212 -3.7212 -3.4016 -3.4016 -2.8268 -2.8268 -2.7816 -2.7816 -2.6265 -2.6265 -2.4611 -2.4611 -0.9629 -0.9629 5.2527 5.2527 5.5054 5.5054 5.6601 5.6601 7.9411 7.9411 8.0200 8.0200 8.3728 8.3728 8.5527 8.5527 k = 0.5000 0.1617 0.3838 ( 15740 PWs) bands (ev): -16.2423 -16.2423 -15.3505 -15.3505 -15.3438 -15.3438 -5.1175 -5.1175 -4.4217 -4.4217 -4.2524 -4.2524 -3.7331 -3.7331 -3.3962 -3.3962 -2.8250 -2.8250 -2.7806 -2.7806 -2.6380 -2.6380 -2.4579 -2.4579 -0.9646 -0.9646 5.2428 5.2428 5.4925 5.4925 5.6474 5.6474 7.9720 7.9720 8.0458 8.0458 8.4044 8.4044 8.5783 8.5783 k = 0.5000 0.1732 0.3674 ( 15746 PWs) bands (ev): -16.2428 -16.2428 -15.3506 -15.3506 -15.3432 -15.3432 -5.1178 -5.1178 -4.4169 -4.4169 -4.2461 -4.2461 -3.7453 -3.7453 -3.3906 -3.3906 -2.8228 -2.8228 -2.7796 -2.7796 -2.6499 -2.6499 -2.4550 -2.4550 -0.9662 -0.9662 5.2325 5.2325 5.4791 5.4791 5.6357 5.6357 8.0039 8.0039 8.0767 8.0767 8.4206 8.4206 8.6255 8.6255 k = 0.5000 0.1848 0.3511 ( 15754 PWs) bands (ev): -16.2432 -16.2432 -15.3506 -15.3506 -15.3426 -15.3426 -5.1182 -5.1182 -4.4124 -4.4124 -4.2393 -4.2393 -3.7578 -3.7578 -3.3849 -3.3849 -2.8201 -2.8201 -2.7787 -2.7787 -2.6618 -2.6618 -2.4523 -2.4523 -0.9676 -0.9676 5.2223 5.2223 5.4656 5.4656 5.6250 5.6250 8.0362 8.0362 8.1123 8.1123 8.4263 8.4263 8.6896 8.6896 k = 0.5000 0.1963 0.3348 ( 15756 PWs) bands (ev): -16.2437 -16.2437 -15.3507 -15.3507 -15.3420 -15.3420 -5.1185 -5.1185 -4.4084 -4.4084 -4.2321 -4.2321 -3.7702 -3.7702 -3.3792 -3.3792 -2.8169 -2.8169 -2.7780 -2.7780 -2.6738 -2.6738 -2.4499 -2.4499 -0.9687 -0.9687 5.2122 5.2122 5.4525 5.4525 5.6152 5.6152 8.0681 8.0681 8.1521 8.1521 8.4276 8.4276 8.7644 8.7644 k = 0.5000 0.2078 0.3184 ( 15754 PWs) bands (ev): -16.2441 -16.2441 -15.3507 -15.3507 -15.3415 -15.3415 -5.1187 -5.1187 -4.4048 -4.4048 -4.2248 -4.2248 -3.7823 -3.7823 -3.3738 -3.3738 -2.8131 -2.8131 -2.7774 -2.7774 -2.6857 -2.6857 -2.4478 -2.4478 -0.9697 -0.9697 5.2024 5.2024 5.4403 5.4403 5.6065 5.6065 8.0990 8.0990 8.1953 8.1953 8.4280 8.4280 8.8464 8.8464 k = 0.5000 0.2194 0.3021 ( 15768 PWs) bands (ev): -16.2444 -16.2444 -15.3507 -15.3507 -15.3410 -15.3410 -5.1190 -5.1190 -4.4017 -4.4017 -4.2175 -4.2175 -3.7939 -3.7939 -3.3688 -3.3688 -2.8089 -2.8089 -2.7768 -2.7768 -2.6973 -2.6973 -2.4460 -2.4460 -0.9705 -0.9705 5.1934 5.1934 5.4292 5.4292 5.5986 5.5986 8.1278 8.1278 8.2409 8.2409 8.4295 8.4295 8.9333 8.9333 k = 0.5000 0.2309 0.2858 ( 15776 PWs) bands (ev): -16.2448 -16.2448 -15.3508 -15.3508 -15.3406 -15.3406 -5.1193 -5.1193 -4.3990 -4.3990 -4.2106 -4.2106 -3.8045 -3.8045 -3.3642 -3.3642 -2.8041 -2.8041 -2.7764 -2.7764 -2.7086 -2.7086 -2.4445 -2.4445 -0.9712 -0.9712 5.1852 5.1852 5.4194 5.4194 5.5918 5.5918 8.1536 8.1536 8.2870 8.2870 8.4333 8.4333 8.9900 8.9900 k = 0.5000 0.2425 0.2694 ( 15766 PWs) bands (ev): -16.2450 -16.2450 -15.3508 -15.3508 -15.3403 -15.3403 -5.1195 -5.1195 -4.3969 -4.3969 -4.2043 -4.2043 -3.8138 -3.8138 -3.3602 -3.3602 -2.7990 -2.7990 -2.7761 -2.7761 -2.7192 -2.7192 -2.4433 -2.4433 -0.9716 -0.9716 5.1781 5.1781 5.4113 5.4113 5.5862 5.5862 8.1753 8.1753 8.3312 8.3312 8.4402 8.4402 9.0029 9.0029 k = 0.5000 0.2540 0.2531 ( 15766 PWs) bands (ev): -16.2452 -16.2452 -15.3508 -15.3508 -15.3400 -15.3400 -5.1196 -5.1196 -4.3953 -4.3953 -4.1989 -4.1989 -3.8216 -3.8216 -3.3570 -3.3570 -2.7937 -2.7937 -2.7758 -2.7758 -2.7289 -2.7289 -2.4423 -2.4423 -0.9720 -0.9720 5.1724 5.1724 5.4048 5.4048 5.5816 5.5816 8.1923 8.1923 8.3696 8.3696 8.4509 8.4509 9.0042 9.0042 k = 0.5000 0.2656 0.2368 ( 15778 PWs) bands (ev): -16.2454 -16.2454 -15.3508 -15.3508 -15.3398 -15.3398 -5.1198 -5.1198 -4.3941 -4.3941 -4.1948 -4.1948 -3.8274 -3.8274 -3.3546 -3.3546 -2.7885 -2.7885 -2.7756 -2.7756 -2.7373 -2.7373 -2.4417 -2.4417 -0.9723 -0.9723 5.1682 5.1682 5.4001 5.4001 5.5784 5.5784 8.2043 8.2043 8.3975 8.3975 8.4654 8.4654 8.9973 8.9973 k = 0.5000 0.2771 0.2205 ( 15800 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3397 -15.3397 -5.1198 -5.1198 -4.3934 -4.3934 -4.1922 -4.1922 -3.8310 -3.8310 -3.3532 -3.3532 -2.7844 -2.7844 -2.7755 -2.7755 -2.7435 -2.7435 -2.4413 -2.4413 -0.9724 -0.9724 5.1656 5.1656 5.3973 5.3973 5.5764 5.5764 8.2113 8.2113 8.4130 8.4130 8.4794 8.4794 8.9889 8.9889 k = 0.5000 0.2887 0.2041 ( 15808 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3396 -15.3396 -5.1199 -5.1199 -4.3932 -4.3932 -4.1913 -4.1913 -3.8322 -3.8322 -3.3527 -3.3527 -2.7826 -2.7826 -2.7754 -2.7754 -2.7458 -2.7458 -2.4411 -2.4411 -0.9725 -0.9725 5.1647 5.1647 5.3964 5.3964 5.5757 5.5757 8.2136 8.2136 8.4177 8.4177 8.4853 8.4853 8.9852 8.9852 k = 0.5000 0.2887 0.2041 ( 15808 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3396 -15.3396 -5.1199 -5.1199 -4.3932 -4.3932 -4.1913 -4.1913 -3.8322 -3.8322 -3.3527 -3.3527 -2.7826 -2.7826 -2.7754 -2.7754 -2.7458 -2.7458 -2.4411 -2.4411 -0.9725 -0.9725 5.1647 5.1647 5.3964 5.3964 5.5757 5.5757 8.2136 8.2136 8.4177 8.4177 8.4853 8.4853 8.9852 8.9852 k = 0.4940 0.2852 0.2236 ( 15796 PWs) bands (ev): -16.2455 -16.2455 -15.3508 -15.3508 -15.3397 -15.3397 -5.1198 -5.1198 -4.3935 -4.3935 -4.1922 -4.1922 -3.8309 -3.8309 -3.3532 -3.3532 -2.7845 -2.7845 -2.7755 -2.7755 -2.7433 -2.7433 -2.4413 -2.4413 -0.9724 -0.9724 5.1656 5.1656 5.3974 5.3974 5.5764 5.5764 8.2112 8.2112 8.4127 8.4127 8.4790 8.4790 8.9891 8.9891 k = 0.4881 0.2818 0.2430 ( 15780 PWs) bands (ev): -16.2454 -16.2454 -15.3508 -15.3508 -15.3398 -15.3398 -5.1198 -5.1198 -4.3942 -4.3942 -4.1950 -4.1950 -3.8271 -3.8271 -3.3548 -3.3548 -2.7888 -2.7888 -2.7756 -2.7756 -2.7368 -2.7368 -2.4417 -2.4417 -0.9722 -0.9722 5.1684 5.1684 5.4004 5.4004 5.5785 5.5785 8.2036 8.2036 8.3964 8.3964 8.4642 8.4642 8.9983 8.9983 k = 0.4821 0.2784 0.2624 ( 15769 PWs) bands (ev): -16.2452 -16.2452 -15.3508 -15.3508 -15.3400 -15.3400 -5.1196 -5.1196 -4.3954 -4.3954 -4.1993 -4.1993 -3.8209 -3.8209 -3.3573 -3.3573 -2.7942 -2.7942 -2.7758 -2.7758 -2.7281 -2.7281 -2.4424 -2.4424 -0.9720 -0.9720 5.1729 5.1729 5.4053 5.4053 5.5820 5.5820 8.1907 8.1907 8.3683 8.3683 8.4477 8.4477 9.0080 9.0080 k = 0.4762 0.2749 0.2819 ( 15777 PWs) bands (ev): -16.2450 -16.2450 -15.3508 -15.3508 -15.3403 -15.3403 -5.1194 -5.1194 -4.3972 -4.3972 -4.2050 -4.2050 -3.8127 -3.8127 -3.3607 -3.3607 -2.7998 -2.7998 -2.7760 -2.7760 -2.7179 -2.7179 -2.4434 -2.4434 -0.9716 -0.9716 5.1789 5.1789 5.4122 5.4122 5.5868 5.5868 8.1717 8.1717 8.3322 8.3322 8.4323 8.4323 9.0143 9.0143 k = 0.4702 0.2715 0.3013 ( 15754 PWs) bands (ev): -16.2447 -16.2447 -15.3508 -15.3508 -15.3407 -15.3407 -5.1192 -5.1192 -4.3994 -4.3994 -4.2116 -4.2116 -3.8029 -3.8029 -3.3648 -3.3648 -2.8051 -2.8051 -2.7762 -2.7762 -2.7069 -2.7069 -2.4447 -2.4447 -0.9711 -0.9711 5.1864 5.1864 5.4209 5.4209 5.5928 5.5928 8.1464 8.1464 8.2936 8.2936 8.4175 8.4175 8.9985 8.9985 k = 0.4643 0.2681 0.3208 ( 15749 PWs) bands (ev): -16.2444 -16.2444 -15.3507 -15.3507 -15.3411 -15.3411 -5.1190 -5.1190 -4.4022 -4.4022 -4.2188 -4.2188 -3.7918 -3.7918 -3.3696 -3.3696 -2.8102 -2.8102 -2.7765 -2.7765 -2.6952 -2.6952 -2.4463 -2.4463 -0.9704 -0.9704 5.1950 5.1950 5.4312 5.4312 5.6000 5.6000 8.1152 8.1152 8.2559 8.2559 8.4028 8.4028 8.9149 8.9149 k = 0.4583 0.2646 0.3402 ( 15750 PWs) bands (ev): -16.2440 -16.2440 -15.3507 -15.3507 -15.3416 -15.3416 -5.1187 -5.1187 -4.4056 -4.4056 -4.2263 -4.2263 -3.7799 -3.7799 -3.3749 -3.3749 -2.8149 -2.8149 -2.7766 -2.7766 -2.6832 -2.6832 -2.4483 -2.4483 -0.9695 -0.9695 5.2045 5.2045 5.4432 5.4432 5.6081 5.6081 8.0798 8.0798 8.2192 8.2192 8.3883 8.3883 8.8291 8.8291 k = 0.4524 0.2612 0.3596 ( 15750 PWs) bands (ev): -16.2436 -16.2436 -15.3507 -15.3507 -15.3421 -15.3421 -5.1184 -5.1184 -4.4095 -4.4095 -4.2337 -4.2337 -3.7674 -3.7674 -3.3804 -3.3804 -2.8193 -2.8193 -2.7766 -2.7766 -2.6709 -2.6709 -2.4505 -2.4505 -0.9685 -0.9685 5.2146 5.2146 5.4564 5.4564 5.6172 5.6172 8.0427 8.0427 8.1819 8.1819 8.3741 8.3741 8.7505 8.7505 k = 0.4464 0.2577 0.3791 ( 15762 PWs) bands (ev): -16.2431 -16.2431 -15.3507 -15.3507 -15.3427 -15.3427 -5.1181 -5.1181 -4.4139 -4.4139 -4.2408 -4.2408 -3.7548 -3.7548 -3.3860 -3.3860 -2.8236 -2.8236 -2.7765 -2.7765 -2.6585 -2.6585 -2.4530 -2.4530 -0.9673 -0.9673 5.2251 5.2251 5.4708 5.4708 5.6272 5.6272 8.0058 8.0058 8.1421 8.1421 8.3607 8.3607 8.6817 8.6817 k = 0.4405 0.2543 0.3985 ( 15769 PWs) bands (ev): -16.2426 -16.2426 -15.3507 -15.3507 -15.3433 -15.3433 -5.1177 -5.1177 -4.4188 -4.4188 -4.2473 -4.2473 -3.7423 -3.7423 -3.3916 -3.3916 -2.8277 -2.8277 -2.7761 -2.7761 -2.6461 -2.6461 -2.4558 -2.4558 -0.9659 -0.9659 5.2355 5.2355 5.4861 5.4861 5.6381 5.6381 7.9705 7.9705 8.0980 8.0980 8.3482 8.3482 8.6250 8.6250 k = 0.4345 0.2509 0.4180 ( 15773 PWs) bands (ev): -16.2422 -16.2422 -15.3507 -15.3507 -15.3438 -15.3438 -5.1174 -5.1174 -4.4241 -4.4241 -4.2531 -4.2531 -3.7304 -3.7304 -3.3968 -3.3968 -2.8318 -2.8318 -2.7754 -2.7754 -2.6338 -2.6338 -2.4588 -2.4588 -0.9644 -0.9644 5.2457 5.2457 5.5019 5.5019 5.6497 5.6497 7.9375 7.9375 8.0488 8.0488 8.3369 8.3369 8.5817 8.5817 k = 0.4286 0.2474 0.4374 ( 15774 PWs) bands (ev): -16.2416 -16.2416 -15.3509 -15.3509 -15.3443 -15.3443 -5.1171 -5.1171 -4.4298 -4.4298 -4.2581 -4.2581 -3.7193 -3.7193 -3.4015 -3.4015 -2.8359 -2.8359 -2.7744 -2.7744 -2.6218 -2.6218 -2.4621 -2.4621 -0.9628 -0.9628 5.2553 5.2553 5.5181 5.5181 5.6622 5.6622 7.9068 7.9068 7.9950 7.9950 8.3270 8.3270 8.5523 8.5523 k = 0.4226 0.2440 0.4568 ( 15765 PWs) bands (ev): -16.2411 -16.2411 -15.3511 -15.3511 -15.3447 -15.3447 -5.1168 -5.1168 -4.4357 -4.4357 -4.2623 -4.2623 -3.7092 -3.7092 -3.4054 -3.4054 -2.8402 -2.8402 -2.7729 -2.7729 -2.6101 -2.6101 -2.4656 -2.4656 -0.9610 -0.9610 5.2641 5.2641 5.5342 5.5342 5.6756 5.6756 7.8780 7.8780 7.9381 7.9381 8.3186 8.3186 8.5365 8.5365 k = 0.4167 0.2406 0.4763 ( 15769 PWs) bands (ev): -16.2407 -16.2407 -15.3514 -15.3514 -15.3449 -15.3449 -5.1166 -5.1166 -4.4418 -4.4418 -4.2656 -4.2656 -3.7004 -3.7004 -3.4086 -3.4086 -2.8446 -2.8446 -2.7710 -2.7710 -2.5989 -2.5989 -2.4693 -2.4693 -0.9592 -0.9592 5.2717 5.2717 5.5501 5.5501 5.6899 5.6899 7.8502 7.8502 7.8806 7.8806 8.3117 8.3117 8.5329 8.5329 k = 0.4107 0.2371 0.4957 ( 15759 PWs) bands (ev): -16.2402 -16.2402 -15.3519 -15.3519 -15.3450 -15.3450 -5.1163 -5.1163 -4.4479 -4.4479 -4.2680 -4.2680 -3.6930 -3.6930 -3.4108 -3.4108 -2.8492 -2.8492 -2.7687 -2.7687 -2.5882 -2.5882 -2.4731 -2.4731 -0.9575 -0.9575 5.2779 5.2779 5.5656 5.5656 5.7051 5.7051 7.8150 7.8150 7.8321 7.8321 8.3063 8.3063 8.5400 8.5400 k = 0.4048 0.2337 0.5152 ( 15766 PWs) bands (ev): -16.2397 -16.2397 -15.3525 -15.3525 -15.3449 -15.3449 -5.1161 -5.1161 -4.4539 -4.4539 -4.2695 -4.2695 -3.6873 -3.6873 -3.4119 -3.4119 -2.8540 -2.8540 -2.7660 -2.7660 -2.5781 -2.5781 -2.4770 -2.4770 -0.9557 -0.9557 5.2823 5.2823 5.5805 5.5805 5.7212 5.7212 7.7628 7.7628 7.8038 7.8038 8.3022 8.3022 8.5558 8.5558 k = 0.3988 0.2303 0.5346 ( 15763 PWs) bands (ev): -16.2393 -16.2393 -15.3532 -15.3532 -15.3447 -15.3447 -5.1159 -5.1159 -4.4597 -4.4597 -4.2702 -4.2702 -3.6831 -3.6831 -3.4121 -3.4121 -2.8590 -2.8590 -2.7628 -2.7628 -2.5687 -2.5687 -2.4809 -2.4809 -0.9541 -0.9541 5.2849 5.2849 5.5950 5.5950 5.7381 5.7381 7.7114 7.7114 7.7788 7.7788 8.2992 8.2992 8.5777 8.5777 k = 0.3929 0.2268 0.5541 ( 15771 PWs) bands (ev): -16.2390 -16.2390 -15.3540 -15.3540 -15.3444 -15.3444 -5.1158 -5.1158 -4.4651 -4.4651 -4.2700 -4.2700 -3.6805 -3.6805 -3.4115 -3.4115 -2.8641 -2.8641 -2.7592 -2.7592 -2.5601 -2.5601 -2.4847 -2.4847 -0.9527 -0.9527 5.2852 5.2852 5.6089 5.6089 5.7554 5.7554 7.6644 7.6644 7.7546 7.7546 8.2968 8.2968 8.6026 8.6026 k = 0.3869 0.2234 0.5735 ( 15774 PWs) bands (ev): -16.2387 -16.2387 -15.3548 -15.3548 -15.3439 -15.3439 -5.1157 -5.1157 -4.4702 -4.4702 -4.2691 -4.2691 -3.6794 -3.6794 -3.4101 -3.4101 -2.8693 -2.8693 -2.7553 -2.7553 -2.5526 -2.5526 -2.4883 -2.4883 -0.9515 -0.9515 5.2831 5.2831 5.6224 5.6224 5.7730 5.7730 7.6229 7.6229 7.7310 7.7310 8.2947 8.2947 8.6267 8.6267 k = 0.3810 0.2199 0.5929 ( 15770 PWs) bands (ev): -16.2384 -16.2384 -15.3556 -15.3556 -15.3434 -15.3434 -5.1157 -5.1157 -4.4749 -4.4749 -4.2673 -4.2673 -3.6795 -3.6795 -3.4084 -3.4084 -2.8745 -2.8745 -2.7511 -2.7511 -2.5463 -2.5463 -2.4913 -2.4913 -0.9505 -0.9505 5.2784 5.2784 5.6356 5.6356 5.7907 5.7907 7.5874 7.5874 7.7083 7.7083 8.2922 8.2922 8.6460 8.6460 k = 0.3750 0.2165 0.6124 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.6250-0.0722 0.4082 ( 15774 PWs) bands (ev): -16.2383 -16.2383 -15.3564 -15.3564 -15.3428 -15.3428 -5.1157 -5.1157 -4.4790 -4.4790 -4.2648 -4.2648 -3.6808 -3.6808 -3.4064 -3.4064 -2.8795 -2.8795 -2.7467 -2.7467 -2.5417 -2.5417 -2.4935 -2.4935 -0.9499 -0.9499 5.2708 5.2708 5.6485 5.6485 5.8082 5.8082 7.5578 7.5578 7.6874 7.6874 8.2885 8.2885 8.6577 8.6577 k = 0.6154-0.0888 0.4082 ( 15772 PWs) bands (ev): -16.2381 -16.2381 -15.3576 -15.3576 -15.3418 -15.3418 -5.1157 -5.1157 -4.4851 -4.4851 -4.2597 -4.2597 -3.6840 -3.6840 -3.4031 -3.4031 -2.8876 -2.8876 -2.7393 -2.7393 -2.5361 -2.5361 -2.4958 -2.4958 -0.9493 -0.9493 5.2558 5.2558 5.6699 5.6699 5.8364 5.8364 7.5135 7.5135 7.6562 7.6562 8.2821 8.2821 8.6631 8.6631 k = 0.6058-0.1055 0.4082 ( 15760 PWs) bands (ev): -16.2380 -16.2380 -15.3588 -15.3588 -15.3408 -15.3408 -5.1158 -5.1158 -4.4909 -4.4909 -4.2543 -4.2543 -3.6879 -3.6879 -3.3996 -3.3996 -2.8956 -2.8956 -2.7319 -2.7319 -2.5313 -2.5313 -2.4975 -2.4975 -0.9489 -0.9489 5.2406 5.2406 5.6926 5.6926 5.8647 5.8647 7.4671 7.4671 7.6260 7.6260 8.2777 8.2777 8.6568 8.6568 k = 0.5962-0.1221 0.4082 ( 15756 PWs) bands (ev): -16.2378 -16.2378 -15.3598 -15.3598 -15.3398 -15.3398 -5.1158 -5.1158 -4.4964 -4.4964 -4.2486 -4.2486 -3.6925 -3.6925 -3.3958 -3.3958 -2.9035 -2.9035 -2.7247 -2.7247 -2.5274 -2.5274 -2.4986 -2.4986 -0.9489 -0.9489 5.2258 5.2258 5.7161 5.7161 5.8928 5.8928 7.4192 7.4192 7.5973 7.5973 8.2752 8.2752 8.6416 8.6416 k = 0.5865-0.1388 0.4082 ( 15748 PWs) bands (ev): -16.2378 -16.2378 -15.3608 -15.3608 -15.3389 -15.3389 -5.1159 -5.1159 -4.5014 -4.5014 -4.2428 -4.2428 -3.6975 -3.6975 -3.3919 -3.3919 -2.9110 -2.9110 -2.7178 -2.7178 -2.5247 -2.5247 -2.4987 -2.4987 -0.9490 -0.9490 5.2117 5.2117 5.7399 5.7399 5.9204 5.9204 7.3704 7.3704 7.5706 7.5706 8.2747 8.2747 8.6207 8.6207 k = 0.5769-0.1554 0.4082 ( 15760 PWs) bands (ev): -16.2377 -16.2377 -15.3617 -15.3617 -15.3381 -15.3381 -5.1160 -5.1160 -4.5059 -4.5059 -4.2371 -4.2371 -3.7028 -3.7028 -3.3880 -3.3880 -2.9181 -2.9181 -2.7113 -2.7113 -2.5230 -2.5230 -2.4979 -2.4979 -0.9493 -0.9493 5.1987 5.1987 5.7635 5.7635 5.9472 5.9472 7.3216 7.3216 7.5463 7.5463 8.2762 8.2762 8.5968 8.5968 k = 0.5673-0.1721 0.4082 ( 15760 PWs) bands (ev): -16.2377 -16.2377 -15.3625 -15.3625 -15.3373 -15.3373 -5.1161 -5.1161 -4.5100 -4.5100 -4.2316 -4.2316 -3.7081 -3.7081 -3.3841 -3.3841 -2.9247 -2.9247 -2.7053 -2.7053 -2.5222 -2.5222 -2.4964 -2.4964 -0.9497 -0.9497 5.1869 5.1869 5.7863 5.7863 5.9729 5.9729 7.2738 7.2738 7.5246 7.5246 8.2795 8.2795 8.5720 8.5720 k = 0.5577-0.1887 0.4082 ( 15746 PWs) bands (ev): -16.2376 -16.2376 -15.3632 -15.3632 -15.3367 -15.3367 -5.1162 -5.1162 -4.5135 -4.5135 -4.2265 -4.2265 -3.7133 -3.7133 -3.3804 -3.3804 -2.9307 -2.9307 -2.7000 -2.7000 -2.5221 -2.5221 -2.4945 -2.4945 -0.9502 -0.9502 5.1764 5.1764 5.8077 5.8077 5.9970 5.9970 7.2282 7.2282 7.5056 7.5056 8.2845 8.2845 8.5481 8.5481 k = 0.5481-0.2054 0.4082 ( 15766 PWs) bands (ev): -16.2376 -16.2376 -15.3638 -15.3638 -15.3361 -15.3361 -5.1162 -5.1162 -4.5166 -4.5166 -4.2218 -4.2218 -3.7181 -3.7181 -3.3770 -3.3770 -2.9359 -2.9359 -2.6954 -2.6954 -2.5223 -2.5223 -2.4925 -2.4925 -0.9508 -0.9508 5.1675 5.1675 5.8272 5.8272 6.0192 6.0192 7.1862 7.1862 7.4895 7.4895 8.2911 8.2911 8.5259 8.5259 k = 0.5385-0.2221 0.4082 ( 15762 PWs) bands (ev): -16.2376 -16.2376 -15.3643 -15.3643 -15.3356 -15.3356 -5.1163 -5.1163 -4.5190 -4.5190 -4.2178 -4.2178 -3.7223 -3.7223 -3.3740 -3.3740 -2.9404 -2.9404 -2.6916 -2.6916 -2.5226 -2.5226 -2.4906 -2.4906 -0.9513 -0.9513 5.1601 5.1601 5.8442 5.8442 6.0387 6.0387 7.1492 7.1492 7.4763 7.4763 8.2989 8.2989 8.5063 8.5063 k = 0.5288-0.2387 0.4082 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3647 -15.3647 -15.3352 -15.3352 -5.1164 -5.1164 -4.5210 -4.5210 -4.2146 -4.2146 -3.7258 -3.7258 -3.3716 -3.3716 -2.9440 -2.9440 -2.6886 -2.6886 -2.5230 -2.5230 -2.4890 -2.4890 -0.9517 -0.9517 5.1544 5.1544 5.8580 5.8580 6.0550 6.0550 7.1185 7.1185 7.4660 7.4660 8.3072 8.3072 8.4896 8.4896 k = 0.5192-0.2554 0.4082 ( 15752 PWs) bands (ev): -16.2376 -16.2376 -15.3650 -15.3650 -15.3349 -15.3349 -5.1164 -5.1164 -4.5224 -4.5224 -4.2122 -4.2122 -3.7284 -3.7284 -3.3697 -3.3697 -2.9466 -2.9466 -2.6864 -2.6864 -2.5232 -2.5232 -2.4878 -2.4878 -0.9521 -0.9521 5.1502 5.1502 5.8683 5.8683 6.0673 6.0673 7.0954 7.0954 7.4587 7.4587 8.3150 8.3150 8.4761 8.4761 k = 0.5096-0.2720 0.4082 ( 15764 PWs) bands (ev): -16.2376 -16.2376 -15.3651 -15.3651 -15.3348 -15.3348 -5.1164 -5.1164 -4.5232 -4.5232 -4.2107 -4.2107 -3.7300 -3.7300 -3.3686 -3.3686 -2.9482 -2.9482 -2.6851 -2.6851 -2.5234 -2.5234 -2.4871 -2.4871 -0.9523 -0.9523 5.1477 5.1477 5.8746 5.8746 6.0750 6.0750 7.0811 7.0811 7.4543 7.4543 8.3208 8.3208 8.4665 8.4665 k = 0.5000-0.2887 0.4082 ( 15756 PWs) bands (ev): -16.2376 -16.2376 -15.3652 -15.3652 -15.3347 -15.3347 -5.1164 -5.1164 -4.5235 -4.5235 -4.2102 -4.2102 -3.7305 -3.7305 -3.3682 -3.3682 -2.9487 -2.9487 -2.6847 -2.6847 -2.5235 -2.5235 -2.4868 -2.4868 -0.9524 -0.9524 5.1469 5.1469 5.8767 5.8767 6.0776 6.0776 7.0762 7.0762 7.4528 7.4528 8.3230 8.3230 8.4630 8.4630 Writing output data file Cs3Sb.save init_run : 0.68s CPU 1.03s WALL ( 1 calls) electrons : 300.94s CPU 304.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.03s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 300.93s CPU 304.23s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.30s CPU 0.33s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.26s WALL ( 236 calls) cegterg : 276.85s CPU 278.90s WALL ( 573 calls) Called by sum_band: Called by *egterg: h_psi : 190.46s CPU 191.96s WALL ( 10090 calls) s_psi : 10.04s CPU 10.00s WALL ( 10090 calls) g_psi : 0.69s CPU 0.70s WALL ( 9281 calls) cdiaghg : 46.36s CPU 47.07s WALL ( 9517 calls) cegterg:over : 13.06s CPU 12.94s WALL ( 9281 calls) cegterg:upda : 16.69s CPU 16.73s WALL ( 9281 calls) cegterg:last : 6.08s CPU 6.09s WALL ( 1281 calls) cdiaghg:chol : 2.71s CPU 2.86s WALL ( 9517 calls) cdiaghg:inve : 1.42s CPU 1.46s WALL ( 9517 calls) cdiaghg:para : 2.65s CPU 2.70s WALL ( 19034 calls) Called by h_psi: h_psi:vloc : 156.06s CPU 157.34s WALL ( 10090 calls) h_psi:vnl : 33.63s CPU 33.96s WALL ( 10090 calls) add_vuspsi : 19.46s CPU 19.59s WALL ( 10090 calls) General routines calbec : 14.15s CPU 14.34s WALL ( 10090 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 147.51s CPU 148.51s WALL ( 612632 calls) davcio : 0.26s CPU 0.40s WALL ( 472 calls) Parallel routines fft_scatter : 45.81s CPU 46.02s WALL ( 612647 calls) PWSCF : 5m24.28s CPU 5m43.21s WALL This run was terminated on: 17:38:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=