Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 5:18 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: ./K2Pt.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 35 10 3697 850 133 Max 97 36 11 3700 868 137 Sum 3439 1285 379 133115 30923 4813 bravais-lattice index = 14 lattice parameter (alat) = 10.7407 a.u. unit-cell volume = 876.1541 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.740682 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 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= 264 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0125000 -0.0072169 0.0102062), wk = 0.0037879 k( 3) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0037879 k( 4) = ( 0.0375000 -0.0216506 0.0306186), wk = 0.0037879 k( 5) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0037879 k( 6) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0037879 k( 7) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0037879 k( 8) = ( 0.0875000 -0.0505181 0.0714435), wk = 0.0037879 k( 9) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0037879 k( 10) = ( 0.1125000 -0.0649519 0.0918559), wk = 0.0037879 k( 11) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0037879 k( 12) = ( 0.1375000 -0.0793857 0.1122683), wk = 0.0037879 k( 13) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0037879 k( 14) = ( 0.1625000 -0.0938194 0.1326807), wk = 0.0037879 k( 15) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0037879 k( 16) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0037879 k( 17) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0037879 k( 18) = ( 0.2125000 -0.1226869 0.1735055), wk = 0.0037879 k( 19) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0037879 k( 20) = ( 0.2375000 -0.1371207 0.1939179), wk = 0.0037879 k( 21) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0037879 k( 22) = ( 0.2625000 -0.1515544 0.2143304), wk = 0.0037879 k( 23) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0037879 k( 24) = ( 0.2875000 -0.1659882 0.2347428), wk = 0.0037879 k( 25) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0037879 k( 26) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0037879 k( 27) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0037879 k( 28) = ( 0.3375000 -0.1948557 0.2755676), wk = 0.0037879 k( 29) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0037879 k( 30) = ( 0.3625000 -0.2092895 0.2959800), wk = 0.0037879 k( 31) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0037879 k( 32) = ( 0.3875000 -0.2237232 0.3163924), wk = 0.0037879 k( 33) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0037879 k( 34) = ( 0.4125000 -0.2381570 0.3368048), wk = 0.0037879 k( 35) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0037879 k( 36) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0037879 k( 37) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0037879 k( 38) = ( 0.4625000 -0.2670245 0.3776297), wk = 0.0037879 k( 39) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0037879 k( 40) = ( 0.4875000 -0.2814583 0.3980421), wk = 0.0037879 k( 41) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 k( 43) = ( 0.5000000 -0.2742414 0.4184545), wk = 0.0037879 k( 44) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0037879 k( 45) = ( 0.5000000 -0.2453739 0.4388669), wk = 0.0037879 k( 46) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0037879 k( 47) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0037879 k( 48) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0037879 k( 49) = ( 0.5000000 -0.1876388 0.4796917), wk = 0.0037879 k( 50) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0037879 k( 51) = ( 0.5000000 -0.1587713 0.5001042), wk = 0.0037879 k( 52) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0037879 k( 53) = ( 0.5000000 -0.1299038 0.5205166), wk = 0.0037879 k( 54) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0037879 k( 55) = ( 0.5000000 -0.1010363 0.5409290), wk = 0.0037879 k( 56) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0037879 k( 57) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0037879 k( 58) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0037879 k( 59) = ( 0.5000000 -0.0433013 0.5817538), wk = 0.0037879 k( 60) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0037879 k( 61) = ( 0.5000000 -0.0144338 0.6021662), wk = 0.0037879 k( 62) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037879 k( 63) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037879 k( 64) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0037879 k( 65) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0037879 k( 66) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0037879 k( 67) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0037879 k( 68) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0037879 k( 69) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0037879 k( 70) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0037879 k( 71) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0037879 k( 72) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0037879 k( 73) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0037879 k( 74) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0037879 k( 75) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0037879 k( 76) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0037879 k( 77) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 78) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 79) = ( 0.3660714 0.2113514 0.5977921), wk = 0.0037879 k( 80) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0037879 k( 81) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0037879 k( 82) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0037879 k( 83) = ( 0.3303571 0.1907318 0.5394710), wk = 0.0037879 k( 84) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0037879 k( 85) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0037879 k( 86) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0037879 k( 87) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0037879 k( 88) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0037879 k( 89) = ( 0.2767857 0.1598023 0.4519892), wk = 0.0037879 k( 90) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0037879 k( 91) = ( 0.2589286 0.1494925 0.4228286), wk = 0.0037879 k( 92) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0037879 k( 93) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0037879 k( 94) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0037879 k( 95) = ( 0.2232143 0.1288728 0.3645074), wk = 0.0037879 k( 96) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0037879 k( 97) = ( 0.2053571 0.1185630 0.3353468), wk = 0.0037879 k( 98) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0037879 k( 99) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0037879 k( 100) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0037879 k( 101) = ( 0.1696429 0.0979434 0.2770256), wk = 0.0037879 k( 102) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0037879 k( 103) = ( 0.1517857 0.0876335 0.2478650), wk = 0.0037879 k( 104) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0037879 k( 105) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0037879 k( 106) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0037879 k( 107) = ( 0.1160714 0.0670139 0.1895439), wk = 0.0037879 k( 108) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0037879 k( 109) = ( 0.0982143 0.0567040 0.1603833), wk = 0.0037879 k( 110) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0037879 k( 111) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0037879 k( 112) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0037879 k( 113) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0037879 k( 114) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0037879 k( 115) = ( 0.0446429 0.0257746 0.0729015), wk = 0.0037879 k( 116) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0037879 k( 117) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0037879 k( 118) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0037879 k( 119) = ( 0.0089286 0.0051549 0.0145803), wk = 0.0037879 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 122) = ( 0.0147059 0.0084904 0.0060037), wk = 0.0037879 k( 123) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0037879 k( 124) = ( 0.0441177 0.0254713 0.0180110), wk = 0.0037879 k( 125) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0037879 k( 126) = ( 0.0735294 0.0424522 0.0300183), wk = 0.0037879 k( 127) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0037879 k( 128) = ( 0.1029412 0.0594331 0.0420256), wk = 0.0037879 k( 129) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0037879 k( 130) = ( 0.1323529 0.0764140 0.0540329), wk = 0.0037879 k( 131) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0037879 k( 132) = ( 0.1617647 0.0933949 0.0660402), wk = 0.0037879 k( 133) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0037879 k( 134) = ( 0.1911765 0.1103758 0.0780475), wk = 0.0037879 k( 135) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0037879 k( 136) = ( 0.2205882 0.1273567 0.0900548), wk = 0.0037879 k( 137) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0037879 k( 138) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0037879 k( 139) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0037879 k( 140) = ( 0.2794118 0.1613185 0.1140694), wk = 0.0037879 k( 141) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0037879 k( 142) = ( 0.3088235 0.1782993 0.1260767), wk = 0.0037879 k( 143) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0037879 k( 144) = ( 0.3382353 0.1952802 0.1380840), wk = 0.0037879 k( 145) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0037879 k( 146) = ( 0.3676471 0.2122611 0.1500913), wk = 0.0037879 k( 147) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0037879 k( 148) = ( 0.3970588 0.2292420 0.1620986), wk = 0.0037879 k( 149) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0037879 k( 150) = ( 0.4264706 0.2462229 0.1741059), wk = 0.0037879 k( 151) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0037879 k( 152) = ( 0.4558823 0.2632038 0.1861132), wk = 0.0037879 k( 153) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0037879 k( 154) = ( 0.4852941 0.2801847 0.1981205), wk = 0.0037879 k( 155) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 156) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 157) = ( 0.5052083 0.2736400 0.2126293), wk = 0.0037879 k( 158) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0037879 k( 159) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0037879 k( 160) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0037879 k( 161) = ( 0.5260417 0.2134993 0.2466500), wk = 0.0037879 k( 162) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0037879 k( 163) = ( 0.5364583 0.1834290 0.2636604), wk = 0.0037879 k( 164) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0037879 k( 165) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0037879 k( 166) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0037879 k( 167) = ( 0.5572917 0.1232883 0.2976810), wk = 0.0037879 k( 168) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0037879 k( 169) = ( 0.5677083 0.0932180 0.3146914), wk = 0.0037879 k( 170) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0037879 k( 171) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0037879 k( 172) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0037879 k( 173) = ( 0.5885417 0.0330774 0.3487121), wk = 0.0037879 k( 174) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0037879 k( 175) = ( 0.5989583 0.0030070 0.3657224), wk = 0.0037879 k( 176) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0037879 k( 177) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0037879 k( 178) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0037879 k( 179) = ( 0.6197917 -0.0571336 0.3997431), wk = 0.0037879 k( 180) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 181) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 182) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0037879 k( 183) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0037879 k( 184) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0037879 k( 185) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0037879 k( 186) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0037879 k( 187) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0037879 k( 188) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0037879 k( 189) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0037879 k( 190) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0037879 k( 191) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0037879 k( 192) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0037879 k( 193) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0037879 k( 194) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0037879 k( 195) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037879 k( 196) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037879 k( 197) = ( 0.5000000 0.0103098 0.5977921), wk = 0.0037879 k( 198) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0037879 k( 199) = ( 0.5000000 0.0309295 0.5686316), wk = 0.0037879 k( 200) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0037879 k( 201) = ( 0.5000000 0.0515491 0.5394710), wk = 0.0037879 k( 202) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0037879 k( 203) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0037879 k( 204) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0037879 k( 205) = ( 0.5000000 0.0927884 0.4811498), wk = 0.0037879 k( 206) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0037879 k( 207) = ( 0.5000000 0.1134081 0.4519892), wk = 0.0037879 k( 208) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0037879 k( 209) = ( 0.5000000 0.1340277 0.4228286), wk = 0.0037879 k( 210) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0037879 k( 211) = ( 0.5000000 0.1546474 0.3936680), wk = 0.0037879 k( 212) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0037879 k( 213) = ( 0.5000000 0.1752670 0.3645074), wk = 0.0037879 k( 214) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0037879 k( 215) = ( 0.5000000 0.1958867 0.3353468), wk = 0.0037879 k( 216) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0037879 k( 217) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0037879 k( 218) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0037879 k( 219) = ( 0.5000000 0.2371260 0.2770256), wk = 0.0037879 k( 220) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0037879 k( 221) = ( 0.5000000 0.2577457 0.2478650), wk = 0.0037879 k( 222) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0037879 k( 223) = ( 0.5000000 0.2783653 0.2187044), wk = 0.0037879 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 226) = ( 0.4947917 0.2856681 0.2211345), wk = 0.0037879 k( 227) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0037879 k( 228) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0037879 k( 229) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0037879 k( 230) = ( 0.4739583 0.2736400 0.2891759), wk = 0.0037879 k( 231) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0037879 k( 232) = ( 0.4635417 0.2676259 0.3231966), wk = 0.0037879 k( 233) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0037879 k( 234) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0037879 k( 235) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0037879 k( 236) = ( 0.4427083 0.2555978 0.3912379), wk = 0.0037879 k( 237) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0037879 k( 238) = ( 0.4322917 0.2495837 0.4252586), wk = 0.0037879 k( 239) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0037879 k( 240) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0037879 k( 241) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0037879 k( 242) = ( 0.4114583 0.2375556 0.4933000), wk = 0.0037879 k( 243) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0037879 k( 244) = ( 0.4010417 0.2315415 0.5273207), wk = 0.0037879 k( 245) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0037879 k( 246) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0037879 k( 247) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0037879 k( 248) = ( 0.3802083 0.2195134 0.5953621), wk = 0.0037879 k( 249) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 251) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0037879 k( 252) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0037879 k( 253) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0037879 k( 254) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0037879 k( 255) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0037879 k( 256) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0037879 k( 257) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0037879 k( 258) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0037879 k( 259) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0037879 k( 260) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0037879 k( 261) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0037879 k( 262) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0037879 k( 263) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0037879 k( 264) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0125000 -0.0000000 0.0125000), wk = 0.0037879 k( 3) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0037879 k( 4) = ( 0.0375000 0.0000000 0.0375000), wk = 0.0037879 k( 5) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0037879 k( 6) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0037879 k( 7) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0037879 k( 8) = ( 0.0875000 -0.0000000 0.0875000), wk = 0.0037879 k( 9) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0037879 k( 10) = ( 0.1125000 -0.0000000 0.1125000), wk = 0.0037879 k( 11) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0037879 k( 12) = ( 0.1375000 0.0000000 0.1375000), wk = 0.0037879 k( 13) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0037879 k( 14) = ( 0.1625000 -0.0000000 0.1625000), wk = 0.0037879 k( 15) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0037879 k( 16) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0037879 k( 17) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0037879 k( 18) = ( 0.2125000 -0.0000000 0.2125000), wk = 0.0037879 k( 19) = ( 0.2250000 -0.0000000 0.2250000), wk = 0.0037879 k( 20) = ( 0.2375000 -0.0000000 0.2375000), wk = 0.0037879 k( 21) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0037879 k( 22) = ( 0.2625000 -0.0000000 0.2625000), wk = 0.0037879 k( 23) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0037879 k( 24) = ( 0.2875000 -0.0000000 0.2875000), wk = 0.0037879 k( 25) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0037879 k( 26) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0037879 k( 27) = ( 0.3250000 -0.0000000 0.3250000), wk = 0.0037879 k( 28) = ( 0.3375000 0.0000000 0.3375000), wk = 0.0037879 k( 29) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0037879 k( 30) = ( 0.3625000 0.0000000 0.3625000), wk = 0.0037879 k( 31) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0037879 k( 32) = ( 0.3875000 -0.0000000 0.3875000), wk = 0.0037879 k( 33) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0037879 k( 34) = ( 0.4125000 -0.0000000 0.4125000), wk = 0.0037879 k( 35) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0037879 k( 36) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0037879 k( 37) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0037879 k( 38) = ( 0.4625000 -0.0000000 0.4625000), wk = 0.0037879 k( 39) = ( 0.4750000 -0.0000000 0.4750000), wk = 0.0037879 k( 40) = ( 0.4875000 -0.0000000 0.4875000), wk = 0.0037879 k( 41) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 k( 43) = ( 0.5000000 0.0125000 0.5125000), wk = 0.0037879 k( 44) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0037879 k( 45) = ( 0.5000000 0.0375000 0.5375000), wk = 0.0037879 k( 46) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0037879 k( 47) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0037879 k( 48) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0037879 k( 49) = ( 0.5000000 0.0875000 0.5875000), wk = 0.0037879 k( 50) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0037879 k( 51) = ( 0.5000000 0.1125000 0.6125000), wk = 0.0037879 k( 52) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0037879 k( 53) = ( 0.5000000 0.1375000 0.6375000), wk = 0.0037879 k( 54) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0037879 k( 55) = ( 0.5000000 0.1625000 0.6625000), wk = 0.0037879 k( 56) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0037879 k( 57) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0037879 k( 58) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0037879 k( 59) = ( 0.5000000 0.2125000 0.7125000), wk = 0.0037879 k( 60) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0037879 k( 61) = ( 0.5000000 0.2375000 0.7375000), wk = 0.0037879 k( 62) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 63) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 64) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0037879 k( 65) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0037879 k( 66) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0037879 k( 67) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0037879 k( 68) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0037879 k( 69) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0037879 k( 70) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0037879 k( 71) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0037879 k( 72) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0037879 k( 73) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0037879 k( 74) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0037879 k( 75) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0037879 k( 76) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0037879 k( 77) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 78) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 79) = ( 0.3660714 0.3660714 0.7321429), wk = 0.0037879 k( 80) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0037879 k( 81) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0037879 k( 82) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0037879 k( 83) = ( 0.3303571 0.3303571 0.6607143), wk = 0.0037879 k( 84) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0037879 k( 85) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0037879 k( 86) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0037879 k( 87) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0037879 k( 88) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0037879 k( 89) = ( 0.2767857 0.2767857 0.5535714), wk = 0.0037879 k( 90) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0037879 k( 91) = ( 0.2589286 0.2589286 0.5178571), wk = 0.0037879 k( 92) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0037879 k( 93) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0037879 k( 94) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0037879 k( 95) = ( 0.2232143 0.2232143 0.4464286), wk = 0.0037879 k( 96) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0037879 k( 97) = ( 0.2053571 0.2053571 0.4107143), wk = 0.0037879 k( 98) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0037879 k( 99) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0037879 k( 100) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0037879 k( 101) = ( 0.1696429 0.1696429 0.3392857), wk = 0.0037879 k( 102) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0037879 k( 103) = ( 0.1517857 0.1517857 0.3035714), wk = 0.0037879 k( 104) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0037879 k( 105) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0037879 k( 106) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0037879 k( 107) = ( 0.1160714 0.1160714 0.2321429), wk = 0.0037879 k( 108) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0037879 k( 109) = ( 0.0982143 0.0982143 0.1964286), wk = 0.0037879 k( 110) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0037879 k( 111) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0037879 k( 112) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0037879 k( 113) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0037879 k( 114) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0037879 k( 115) = ( 0.0446429 0.0446429 0.0892857), wk = 0.0037879 k( 116) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0037879 k( 117) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0037879 k( 118) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0037879 k( 119) = ( 0.0089286 0.0089286 0.0178571), wk = 0.0037879 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 122) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0037879 k( 123) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0037879 k( 124) = ( 0.0441177 0.0441177 0.0441176), wk = 0.0037879 k( 125) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0037879 k( 126) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0037879 k( 127) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0037879 k( 128) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0037879 k( 129) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0037879 k( 130) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0037879 k( 131) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0037879 k( 132) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0037879 k( 133) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0037879 k( 134) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0037879 k( 135) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0037879 k( 136) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0037879 k( 137) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0037879 k( 138) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037879 k( 139) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0037879 k( 140) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0037879 k( 141) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0037879 k( 142) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0037879 k( 143) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0037879 k( 144) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0037879 k( 145) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0037879 k( 146) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0037879 k( 147) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0037879 k( 148) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0037879 k( 149) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0037879 k( 150) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0037879 k( 151) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0037879 k( 152) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0037879 k( 153) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0037879 k( 154) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0037879 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 156) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 157) = ( 0.5052083 0.4895833 0.5052083), wk = 0.0037879 k( 158) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0037879 k( 159) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0037879 k( 160) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0037879 k( 161) = ( 0.5260417 0.4479167 0.5260417), wk = 0.0037879 k( 162) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0037879 k( 163) = ( 0.5364583 0.4270833 0.5364583), wk = 0.0037879 k( 164) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0037879 k( 165) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0037879 k( 166) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0037879 k( 167) = ( 0.5572917 0.3854167 0.5572917), wk = 0.0037879 k( 168) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0037879 k( 169) = ( 0.5677083 0.3645833 0.5677083), wk = 0.0037879 k( 170) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0037879 k( 171) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0037879 k( 172) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0037879 k( 173) = ( 0.5885417 0.3229167 0.5885417), wk = 0.0037879 k( 174) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0037879 k( 175) = ( 0.5989583 0.3020833 0.5989583), wk = 0.0037879 k( 176) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0037879 k( 177) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0037879 k( 178) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0037879 k( 179) = ( 0.6197917 0.2604167 0.6197917), wk = 0.0037879 k( 180) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 181) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 182) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0037879 k( 183) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0037879 k( 184) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0037879 k( 185) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0037879 k( 186) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0037879 k( 187) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0037879 k( 188) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0037879 k( 189) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0037879 k( 190) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0037879 k( 191) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0037879 k( 192) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0037879 k( 193) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0037879 k( 194) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0037879 k( 195) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 196) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 197) = ( 0.5000000 0.2589286 0.7410714), wk = 0.0037879 k( 198) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0037879 k( 199) = ( 0.5000000 0.2767857 0.7232143), wk = 0.0037879 k( 200) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0037879 k( 201) = ( 0.5000000 0.2946429 0.7053571), wk = 0.0037879 k( 202) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0037879 k( 203) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0037879 k( 204) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0037879 k( 205) = ( 0.5000000 0.3303571 0.6696429), wk = 0.0037879 k( 206) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0037879 k( 207) = ( 0.5000000 0.3482143 0.6517857), wk = 0.0037879 k( 208) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0037879 k( 209) = ( 0.5000000 0.3660714 0.6339286), wk = 0.0037879 k( 210) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0037879 k( 211) = ( 0.5000000 0.3839286 0.6160714), wk = 0.0037879 k( 212) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0037879 k( 213) = ( 0.5000000 0.4017857 0.5982143), wk = 0.0037879 k( 214) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0037879 k( 215) = ( 0.5000000 0.4196429 0.5803571), wk = 0.0037879 k( 216) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0037879 k( 217) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0037879 k( 218) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0037879 k( 219) = ( 0.5000000 0.4553571 0.5446429), wk = 0.0037879 k( 220) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0037879 k( 221) = ( 0.5000000 0.4732143 0.5267857), wk = 0.0037879 k( 222) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0037879 k( 223) = ( 0.5000000 0.4910714 0.5089286), wk = 0.0037879 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 226) = ( 0.4947917 0.4947917 0.5104167), wk = 0.0037879 k( 227) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0037879 k( 228) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0037879 k( 229) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0037879 k( 230) = ( 0.4739583 0.4739583 0.5520833), wk = 0.0037879 k( 231) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0037879 k( 232) = ( 0.4635417 0.4635417 0.5729167), wk = 0.0037879 k( 233) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0037879 k( 234) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0037879 k( 235) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0037879 k( 236) = ( 0.4427083 0.4427083 0.6145833), wk = 0.0037879 k( 237) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0037879 k( 238) = ( 0.4322917 0.4322917 0.6354167), wk = 0.0037879 k( 239) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0037879 k( 240) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0037879 k( 241) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0037879 k( 242) = ( 0.4114583 0.4114583 0.6770833), wk = 0.0037879 k( 243) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0037879 k( 244) = ( 0.4010417 0.4010417 0.6979167), wk = 0.0037879 k( 245) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0037879 k( 246) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0037879 k( 247) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0037879 k( 248) = ( 0.3802083 0.3802083 0.7395833), wk = 0.0037879 k( 249) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 251) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0037879 k( 252) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0037879 k( 253) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0037879 k( 254) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0037879 k( 255) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0037879 k( 256) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0037879 k( 257) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0037879 k( 258) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0037879 k( 259) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0037879 k( 260) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0037879 k( 261) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0037879 k( 262) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0037879 k( 263) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0037879 k( 264) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 Dense grid: 133115 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 234, 36) NL pseudopotentials 0.18 Mb ( 117, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3698) G-vector shells 0.01 Mb ( 770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 234, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) The potential is recalculated from file : ./K2Pt.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.3 secs Computing kpt #: 20 total cpu time spent up to now is 8.6 secs Computing kpt #: 21 total cpu time spent up to now is 8.9 secs Computing kpt #: 22 total cpu time spent up to now is 9.3 secs Computing kpt #: 23 total cpu time spent up to now is 9.6 secs Computing kpt #: 24 total cpu time spent up to now is 9.9 secs Computing kpt #: 25 total cpu time spent up to now is 10.2 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.5 secs Computing kpt 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16.3 secs Computing kpt #: 46 total cpu time spent up to now is 16.6 secs Computing kpt #: 47 total cpu time spent up to now is 16.9 secs Computing kpt #: 48 total cpu time spent up to now is 17.2 secs Computing kpt #: 49 total cpu time spent up to now is 17.6 secs Computing kpt #: 50 total cpu time spent up to now is 17.9 secs Computing kpt #: 51 total cpu time spent up to now is 18.2 secs Computing kpt #: 52 total cpu time spent up to now is 18.5 secs Computing kpt #: 53 total cpu time spent up to now is 18.8 secs Computing kpt #: 54 total cpu time spent up to now is 19.1 secs Computing kpt #: 55 total cpu time spent up to now is 19.5 secs Computing kpt #: 56 total cpu time spent up to now is 19.8 secs Computing kpt #: 57 total cpu time spent up to now is 20.1 secs Computing kpt #: 58 total cpu time spent up to now is 20.4 secs Computing kpt #: 59 total cpu time spent up to now is 20.8 secs Computing kpt #: 60 total cpu time spent up to now is 21.1 secs Computing kpt #: 61 total cpu 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Computing kpt #: 77 total cpu time spent up to now is 26.5 secs Computing kpt #: 78 total cpu time spent up to now is 26.8 secs Computing kpt #: 79 total cpu time spent up to now is 27.1 secs Computing kpt #: 80 total cpu time spent up to now is 27.4 secs Computing kpt #: 81 total cpu time spent up to now is 27.7 secs Computing kpt #: 82 total cpu time spent up to now is 28.1 secs Computing kpt #: 83 total cpu time spent up to now is 28.4 secs Computing kpt #: 84 total cpu time spent up to now is 28.7 secs Computing kpt #: 85 total cpu time spent up to now is 29.0 secs Computing kpt #: 86 total cpu time spent up to now is 29.3 secs Computing kpt #: 87 total cpu time spent up to now is 29.7 secs Computing kpt #: 88 total cpu time spent up to now is 30.0 secs Computing kpt #: 89 total cpu time spent up to now is 30.3 secs Computing kpt #: 90 total cpu time spent up to now is 30.6 secs Computing kpt #: 91 total cpu time spent up to now is 31.0 secs Computing kpt #: 92 total cpu time spent up to now is 31.3 secs Computing kpt #: 93 total cpu time spent up to now is 31.7 secs Computing kpt #: 94 total cpu time spent up to now is 32.1 secs Computing kpt #: 95 total cpu time spent up to now is 32.4 secs Computing kpt #: 96 total cpu time spent up to now is 32.8 secs Computing kpt #: 97 total cpu time spent up to now is 33.3 secs Computing kpt #: 98 total cpu time spent up to now is 33.7 secs Computing kpt #: 99 total cpu time spent up to now is 34.2 secs Computing kpt #: 100 total cpu time spent up to now is 34.6 secs Computing kpt #: 101 total cpu time spent up to now is 35.1 secs Computing kpt #: 102 total cpu time spent up to now is 35.5 secs Computing kpt #: 103 total cpu time spent up to now is 36.1 secs Computing kpt #: 104 total cpu time spent up to now is 36.6 secs Computing kpt #: 105 total cpu time spent up to now is 37.1 secs Computing kpt #: 106 total cpu time spent up to now is 37.7 secs Computing kpt #: 107 total cpu time spent up to now is 38.2 secs Computing kpt #: 108 total cpu time spent up to now is 38.7 secs Computing kpt #: 109 total cpu time spent up to now is 39.3 secs Computing kpt #: 110 total cpu time spent up to now is 39.8 secs Computing kpt #: 111 total cpu time spent up to now is 40.4 secs Computing kpt #: 112 total cpu time spent up to now is 40.8 secs Computing kpt #: 113 total cpu time spent up to now is 41.1 secs Computing kpt #: 114 total cpu time spent up to now is 41.4 secs Computing kpt #: 115 total cpu time spent up to now is 41.7 secs Computing kpt #: 116 total cpu time spent up to now is 42.0 secs Computing kpt #: 117 total cpu time spent up to now is 42.3 secs Computing kpt #: 118 total cpu time spent up to now is 42.6 secs Computing kpt #: 119 total cpu time spent up to now is 42.9 secs Computing kpt #: 120 total cpu time spent up to now is 43.2 secs Computing kpt #: 121 total cpu time spent up to now is 43.5 secs Computing kpt #: 122 total cpu time spent up to now is 43.8 secs Computing kpt #: 123 total cpu time 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total cpu time spent up to now is 60.6 secs Computing kpt #: 155 total cpu time spent up to now is 61.4 secs Computing kpt #: 156 total cpu time spent up to now is 62.2 secs Computing kpt #: 157 total cpu time spent up to now is 62.8 secs Computing kpt #: 158 total cpu time spent up to now is 63.3 secs Computing kpt #: 159 total cpu time spent up to now is 63.8 secs Computing kpt #: 160 total cpu time spent up to now is 64.2 secs Computing kpt #: 161 total cpu time spent up to now is 64.7 secs Computing kpt #: 162 total cpu time spent up to now is 65.1 secs Computing kpt #: 163 total cpu time spent up to now is 65.5 secs Computing kpt #: 164 total cpu time spent up to now is 65.8 secs Computing kpt #: 165 total cpu time spent up to now is 66.2 secs Computing kpt #: 166 total cpu time spent up to now is 66.6 secs Computing kpt #: 167 total cpu time spent up to now is 66.9 secs Computing kpt #: 168 total cpu time spent up to now is 67.2 secs Computing kpt #: 169 total cpu time spent up 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total cpu time spent up to now is 77.4 secs Computing kpt #: 201 total cpu time spent up to now is 77.7 secs Computing kpt #: 202 total cpu time spent up to now is 78.0 secs Computing kpt #: 203 total cpu time spent up to now is 78.3 secs Computing kpt #: 204 total cpu time spent up to now is 78.6 secs Computing kpt #: 205 total cpu time spent up to now is 79.0 secs Computing kpt #: 206 total cpu time spent up to now is 79.3 secs Computing kpt #: 207 total cpu time spent up to now is 79.6 secs Computing kpt #: 208 total cpu time spent up to now is 79.9 secs Computing kpt #: 209 total cpu time spent up to now is 80.2 secs Computing kpt #: 210 total cpu time spent up to now is 80.6 secs Computing kpt #: 211 total cpu time spent up to now is 80.9 secs Computing kpt #: 212 total cpu time spent up to now is 81.3 secs Computing kpt #: 213 total cpu time spent up to now is 81.6 secs Computing kpt #: 214 total cpu time spent up to now is 82.0 secs Computing kpt #: 215 total cpu time spent up to now is 82.4 secs Computing kpt #: 216 total cpu time spent up to now is 82.7 secs Computing kpt #: 217 total cpu time spent up to now is 83.1 secs Computing kpt #: 218 total cpu time spent up to now is 83.6 secs Computing kpt #: 219 total cpu time spent up to now is 84.0 secs Computing kpt #: 220 total cpu time spent up to now is 84.4 secs Computing kpt #: 221 total cpu time spent up to now is 84.8 secs Computing kpt #: 222 total cpu time spent up to now is 85.3 secs Computing kpt #: 223 total cpu time spent up to now is 85.9 secs Computing kpt #: 224 total cpu time spent up to now is 86.6 secs Computing kpt #: 225 total cpu time spent up to now is 87.4 secs Computing kpt #: 226 total cpu time spent up to now is 88.0 secs Computing kpt #: 227 total cpu time spent up to now is 88.5 secs Computing kpt #: 228 total cpu time spent up to now is 89.0 secs Computing kpt #: 229 total cpu time spent up to now is 89.4 secs Computing kpt #: 230 total cpu time spent up to now is 89.9 secs Computing kpt #: 231 total cpu time spent up to now is 90.3 secs Computing kpt #: 232 total cpu time spent up to now is 90.6 secs Computing kpt #: 233 total cpu time spent up to now is 91.0 secs Computing kpt #: 234 total cpu time spent up to now is 91.4 secs Computing kpt #: 235 total cpu time spent up to now is 91.7 secs Computing kpt #: 236 total cpu time spent up to now is 92.1 secs Computing kpt #: 237 total cpu time spent up to now is 92.4 secs Computing kpt #: 238 total cpu time spent up to now is 92.7 secs Computing kpt #: 239 total cpu time spent up to now is 93.0 secs Computing kpt #: 240 total cpu time spent up to now is 93.4 secs Computing kpt #: 241 total cpu time spent up to now is 93.7 secs Computing kpt #: 242 total cpu time spent up to now is 94.0 secs Computing kpt #: 243 total cpu time spent up to now is 94.3 secs Computing kpt #: 244 total cpu time spent up to now is 94.6 secs Computing kpt #: 245 total cpu time spent up to now is 94.9 secs Computing kpt #: 246 total cpu time spent up to now is 95.2 secs Computing kpt #: 247 total cpu time spent up to now is 95.5 secs Computing kpt #: 248 total cpu time spent up to now is 95.9 secs Computing kpt #: 249 total cpu time spent up to now is 96.2 secs Computing kpt #: 250 total cpu time spent up to now is 96.5 secs Computing kpt #: 251 total cpu time spent up to now is 96.8 secs Computing kpt #: 252 total cpu time spent up to now is 97.1 secs Computing kpt #: 253 total cpu time spent up to now is 97.4 secs Computing kpt #: 254 total cpu time spent up to now is 97.7 secs Computing kpt #: 255 total cpu time spent up to now is 98.1 secs Computing kpt #: 256 total cpu time spent up to now is 98.4 secs Computing kpt #: 257 total cpu time spent up to now is 98.7 secs Computing kpt #: 258 total cpu time spent up to now is 99.0 secs Computing kpt #: 259 total cpu time spent up to now is 99.3 secs Computing kpt #: 260 total cpu time spent up to now is 99.6 secs Computing kpt #: 261 total cpu time spent up to now is 99.9 secs Computing kpt #: 262 total cpu time spent up to now is 100.2 secs Computing kpt #: 263 total cpu time spent up to now is 100.5 secs Computing kpt #: 264 total cpu time spent up to now is 100.8 secs ethr = 3.57E-08, avg # of iterations = 23.9 total cpu time spent up to now is 100.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8311 -10.8311 -10.8311 -10.8311 -10.7039 -10.7039 -10.7039 -10.7039 0.7101 0.7101 2.0016 2.0016 2.0016 2.0016 3.1844 3.1844 3.1844 3.1844 3.2111 3.2111 5.8561 5.8561 6.3355 6.3355 6.3355 6.3355 7.5841 7.5841 k = 0.0125-0.0072 0.0102 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8311 -10.8311 -10.8309 -10.8309 -10.7041 -10.7041 -10.7039 -10.7039 0.7116 0.7116 2.0016 2.0016 2.0016 2.0016 3.1843 3.1843 3.1844 3.1844 3.2110 3.2110 5.8540 5.8540 6.3287 6.3287 6.3359 6.3359 7.5959 7.5959 k = 0.0250-0.0144 0.0204 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3368 -27.3368 -11.0927 -11.0927 -10.9726 -10.9726 -10.8312 -10.8312 -10.8305 -10.8305 -10.7046 -10.7046 -10.7038 -10.7038 0.7159 0.7159 2.0015 2.0015 2.0016 2.0016 3.1842 3.1842 3.1847 3.1847 3.2109 3.2109 5.8477 5.8477 6.3096 6.3096 6.3371 6.3371 7.6304 7.6304 k = 0.0375-0.0217 0.0306 ( 3839 PWs) bands (ev): -27.3673 -27.3673 -27.3368 -27.3368 -11.0924 -11.0924 -10.9729 -10.9729 -10.8314 -10.8314 -10.8297 -10.8297 -10.7055 -10.7055 -10.7037 -10.7037 0.7232 0.7232 2.0015 2.0015 2.0015 2.0015 3.1839 3.1839 3.1850 3.1850 3.2107 3.2107 5.8362 5.8362 6.2812 6.2812 6.3390 6.3390 7.6849 7.6849 k = 0.0500-0.0289 0.0408 ( 3839 PWs) bands (ev): -27.3672 -27.3672 -27.3369 -27.3369 -11.0920 -11.0920 -10.9735 -10.9735 -10.8316 -10.8316 -10.8287 -10.8287 -10.7068 -10.7068 -10.7036 -10.7036 0.7334 0.7334 2.0014 2.0014 2.0015 2.0015 3.1836 3.1836 3.1854 3.1854 3.2105 3.2105 5.8187 5.8187 6.2478 6.2478 6.3416 6.3416 7.7560 7.7560 k = 0.0625-0.0361 0.0510 ( 3843 PWs) bands (ev): -27.3670 -27.3670 -27.3371 -27.3371 -11.0916 -11.0916 -10.9742 -10.9742 -10.8319 -10.8319 -10.8274 -10.8274 -10.7083 -10.7083 -10.7034 -10.7034 0.7465 0.7465 2.0013 2.0013 2.0015 2.0015 3.1831 3.1831 3.1858 3.1858 3.2102 3.2102 5.7938 5.7938 6.2137 6.2137 6.3450 6.3450 7.8398 7.8398 k = 0.0750-0.0433 0.0612 ( 3843 PWs) bands (ev): -27.3668 -27.3668 -27.3373 -27.3373 -11.0910 -11.0910 -10.9750 -10.9750 -10.8322 -10.8322 -10.8258 -10.8258 -10.7102 -10.7102 -10.7032 -10.7032 0.7623 0.7623 2.0012 2.0012 2.0014 2.0014 3.1826 3.1826 3.1862 3.1862 3.2101 3.2101 5.7604 5.7604 6.1827 6.1827 6.3491 6.3491 7.9319 7.9319 k = 0.0875-0.0505 0.0714 ( 3843 PWs) bands (ev): -27.3666 -27.3666 -27.3375 -27.3375 -11.0904 -11.0904 -10.9760 -10.9760 -10.8326 -10.8326 -10.8239 -10.8239 -10.7124 -10.7124 -10.7029 -10.7029 0.7810 0.7810 2.0011 2.0011 2.0013 2.0013 3.1819 3.1819 3.1865 3.1865 3.2101 3.2101 5.7183 5.7183 6.1570 6.1570 6.3538 6.3538 8.0249 8.0249 k = 0.1000-0.0577 0.0816 ( 3851 PWs) bands (ev): -27.3664 -27.3664 -27.3377 -27.3377 -11.0896 -11.0896 -10.9772 -10.9772 -10.8330 -10.8330 -10.8217 -10.8217 -10.7148 -10.7148 -10.7026 -10.7026 0.8025 0.8025 2.0009 2.0009 2.0012 2.0012 3.1810 3.1810 3.1865 3.1865 3.2103 3.2103 5.6683 5.6683 6.1375 6.1375 6.3591 6.3591 8.0995 8.0995 k = 0.1125-0.0650 0.0919 ( 3855 PWs) bands (ev): -27.3662 -27.3662 -27.3380 -27.3380 -11.0889 -11.0889 -10.9785 -10.9785 -10.8335 -10.8335 -10.8192 -10.8192 -10.7175 -10.7175 -10.7023 -10.7023 0.8266 0.8266 2.0006 2.0006 2.0011 2.0011 3.1800 3.1800 3.1863 3.1863 3.2110 3.2110 5.6119 5.6119 6.1237 6.1237 6.3650 6.3650 8.1255 8.1255 k = 0.1250-0.0722 0.1021 ( 3863 PWs) bands (ev): -27.3659 -27.3659 -27.3383 -27.3383 -11.0881 -11.0881 -10.9800 -10.9800 -10.8341 -10.8341 -10.8165 -10.8165 -10.7204 -10.7204 -10.7019 -10.7019 0.8534 0.8534 2.0003 2.0003 2.0009 2.0009 3.1789 3.1789 3.1856 3.1856 3.2120 3.2120 5.5507 5.5507 6.1148 6.1148 6.3715 6.3715 8.1117 8.1117 k = 0.1375-0.0794 0.1123 ( 3859 PWs) bands (ev): -27.3655 -27.3655 -27.3386 -27.3386 -11.0872 -11.0872 -10.9817 -10.9817 -10.8347 -10.8347 -10.8135 -10.8135 -10.7234 -10.7234 -10.7015 -10.7015 0.8828 0.8828 2.0000 2.0000 2.0007 2.0007 3.1776 3.1776 3.1846 3.1846 3.2134 3.2134 5.4865 5.4865 6.1097 6.1097 6.3784 6.3784 8.0796 8.0796 k = 0.1500-0.0866 0.1225 ( 3855 PWs) bands (ev): -27.3652 -27.3652 -27.3389 -27.3389 -11.0863 -11.0863 -10.9835 -10.9835 -10.8353 -10.8353 -10.8102 -10.8102 -10.7266 -10.7266 -10.7011 -10.7011 0.9146 0.9146 1.9996 1.9996 2.0005 2.0005 3.1761 3.1761 3.1832 3.1832 3.2153 3.2153 5.4206 5.4206 6.1076 6.1076 6.3857 6.3857 8.0365 8.0365 k = 0.1625-0.0938 0.1327 ( 3863 PWs) bands (ev): -27.3649 -27.3649 -27.3392 -27.3392 -11.0854 -11.0854 -10.9856 -10.9856 -10.8359 -10.8359 -10.8067 -10.8067 -10.7299 -10.7299 -10.7006 -10.7006 0.9489 0.9489 1.9992 1.9992 2.0002 2.0002 3.1744 3.1744 3.1814 3.1814 3.2175 3.2175 5.3539 5.3539 6.1077 6.1077 6.3934 6.3934 7.9850 7.9850 k = 0.1750-0.1010 0.1429 ( 3863 PWs) bands (ev): -27.3645 -27.3645 -27.3395 -27.3395 -11.0845 -11.0845 -10.9878 -10.9878 -10.8366 -10.8366 -10.8030 -10.8030 -10.7333 -10.7333 -10.7002 -10.7002 0.9855 0.9855 1.9987 1.9987 1.9999 1.9999 3.1725 3.1725 3.1794 3.1794 3.2201 3.2201 5.2873 5.2873 6.1095 6.1095 6.4013 6.4013 7.9261 7.9261 k = 0.1875-0.1083 0.1531 ( 3879 PWs) bands (ev): -27.3642 -27.3642 -27.3399 -27.3399 -11.0837 -11.0837 -10.9902 -10.9902 -10.8374 -10.8374 -10.7991 -10.7991 -10.7368 -10.7368 -10.6997 -10.6997 1.0244 1.0244 1.9981 1.9981 1.9995 1.9995 3.1704 3.1704 3.1771 3.1771 3.2229 3.2229 5.2212 5.2212 6.1126 6.1126 6.4095 6.4095 7.8605 7.8605 k = 0.2000-0.1155 0.1633 ( 3895 PWs) bands (ev): -27.3638 -27.3638 -27.3403 -27.3403 -11.0828 -11.0828 -10.9927 -10.9927 -10.8381 -10.8381 -10.7950 -10.7950 -10.7402 -10.7402 -10.6992 -10.6992 1.0653 1.0653 1.9974 1.9974 1.9991 1.9991 3.1681 3.1681 3.1746 3.1746 3.2259 3.2259 5.1560 5.1560 6.1167 6.1167 6.4179 6.4179 7.7890 7.7890 k = 0.2125-0.1227 0.1735 ( 3887 PWs) bands (ev): -27.3634 -27.3634 -27.3407 -27.3407 -11.0820 -11.0820 -10.9954 -10.9954 -10.8389 -10.8389 -10.7907 -10.7907 -10.7437 -10.7437 -10.6987 -10.6987 1.1082 1.1082 1.9967 1.9967 1.9986 1.9986 3.1656 3.1656 3.1719 3.1719 3.2291 3.2291 5.0920 5.0920 6.1215 6.1215 6.4263 6.4263 7.7124 7.7124 k = 0.2250-0.1299 0.1837 ( 3903 PWs) bands (ev): -27.3631 -27.3631 -27.3411 -27.3411 -11.0812 -11.0812 -10.9983 -10.9983 -10.8396 -10.8396 -10.7862 -10.7862 -10.7471 -10.7471 -10.6982 -10.6982 1.1529 1.1529 1.9959 1.9959 1.9981 1.9981 3.1629 3.1629 3.1691 3.1691 3.2325 3.2325 5.0295 5.0295 6.1268 6.1268 6.4349 6.4349 7.6316 7.6316 k = 0.2375-0.1371 0.1939 ( 3903 PWs) bands (ev): -27.3626 -27.3626 -27.3415 -27.3415 -11.0805 -11.0805 -11.0013 -11.0013 -10.8404 -10.8404 -10.7817 -10.7817 -10.7504 -10.7504 -10.6976 -10.6976 1.1993 1.1993 1.9950 1.9950 1.9975 1.9975 3.1601 3.1601 3.1662 3.1662 3.2360 3.2360 4.9684 4.9684 6.1326 6.1326 6.4433 6.4433 7.5475 7.5475 k = 0.2500-0.1443 0.2041 ( 3895 PWs) bands (ev): -27.3622 -27.3622 -27.3418 -27.3418 -11.0798 -11.0798 -11.0044 -11.0044 -10.8412 -10.8412 -10.7770 -10.7770 -10.7536 -10.7536 -10.6971 -10.6971 1.2473 1.2473 1.9940 1.9940 1.9969 1.9969 3.1570 3.1570 3.1632 3.1632 3.2395 3.2395 4.9090 4.9090 6.1386 6.1386 6.4517 6.4517 7.4609 7.4609 k = 0.2625-0.1516 0.2143 ( 3896 PWs) bands (ev): -27.3618 -27.3618 -27.3422 -27.3422 -11.0791 -11.0791 -11.0076 -11.0076 -10.8420 -10.8420 -10.7723 -10.7723 -10.7567 -10.7567 -10.6966 -10.6966 1.2966 1.2966 1.9930 1.9930 1.9963 1.9963 3.1538 3.1538 3.1602 3.1602 3.2431 3.2431 4.8512 4.8512 6.1447 6.1447 6.4600 6.4600 7.3729 7.3729 k = 0.2750-0.1588 0.2245 ( 3912 PWs) bands (ev): -27.3614 -27.3614 -27.3427 -27.3427 -11.0785 -11.0785 -11.0109 -11.0109 -10.8428 -10.8428 -10.7676 -10.7676 -10.7597 -10.7597 -10.6960 -10.6960 1.3469 1.3469 1.9919 1.9919 1.9956 1.9956 3.1505 3.1505 3.1572 3.1572 3.2467 3.2467 4.7951 4.7951 6.1509 6.1509 6.4681 6.4681 7.2842 7.2842 k = 0.2875-0.1660 0.2347 ( 3900 PWs) bands (ev): -27.3610 -27.3610 -27.3430 -27.3430 -11.0780 -11.0780 -11.0142 -11.0142 -10.8436 -10.8436 -10.7629 -10.7629 -10.7625 -10.7625 -10.6955 -10.6955 1.3982 1.3982 1.9908 1.9908 1.9949 1.9949 3.1470 3.1470 3.1542 3.1542 3.2503 3.2503 4.7407 4.7407 6.1571 6.1571 6.4759 6.4759 7.1956 7.1956 k = 0.3000-0.1732 0.2449 ( 3900 PWs) bands (ev): -27.3606 -27.3606 -27.3434 -27.3434 -11.0775 -11.0775 -11.0176 -11.0176 -10.8443 -10.8443 -10.7652 -10.7652 -10.7582 -10.7582 -10.6950 -10.6950 1.4501 1.4501 1.9896 1.9896 1.9941 1.9941 3.1435 3.1435 3.1512 3.1512 3.2539 3.2539 4.6879 4.6879 6.1631 6.1631 6.4835 6.4835 7.1081 7.1081 k = 0.3125-0.1804 0.2552 ( 3896 PWs) bands (ev): -27.3602 -27.3602 -27.3438 -27.3438 -11.0770 -11.0770 -11.0209 -11.0209 -10.8451 -10.8451 -10.7677 -10.7677 -10.7536 -10.7536 -10.6945 -10.6945 1.5024 1.5024 1.9884 1.9884 1.9934 1.9934 3.1399 3.1399 3.1482 3.1482 3.2574 3.2574 4.6369 4.6369 6.1690 6.1690 6.4907 6.4907 7.0223 7.0223 k = 0.3250-0.1876 0.2654 ( 3896 PWs) bands (ev): -27.3597 -27.3597 -27.3442 -27.3442 -11.0766 -11.0766 -11.0243 -11.0243 -10.8458 -10.8458 -10.7700 -10.7700 -10.7491 -10.7491 -10.6940 -10.6940 1.5547 1.5547 1.9872 1.9872 1.9927 1.9927 3.1364 3.1364 3.1454 3.1454 3.2608 3.2608 4.5875 4.5875 6.1748 6.1748 6.4975 6.4975 6.9389 6.9389 k = 0.3375-0.1949 0.2756 ( 3924 PWs) bands (ev): -27.3594 -27.3594 -27.3446 -27.3446 -11.0763 -11.0763 -11.0276 -11.0276 -10.8465 -10.8465 -10.7721 -10.7721 -10.7448 -10.7448 -10.6935 -10.6935 1.6066 1.6066 1.9859 1.9859 1.9921 1.9921 3.1328 3.1328 3.1426 3.1426 3.2641 3.2641 4.5399 4.5399 6.1803 6.1803 6.5040 6.5040 6.8586 6.8586 k = 0.3500-0.2021 0.2858 ( 3900 PWs) bands (ev): -27.3590 -27.3590 -27.3449 -27.3449 -11.0759 -11.0759 -11.0308 -11.0308 -10.8471 -10.8471 -10.7741 -10.7741 -10.7406 -10.7406 -10.6930 -10.6930 1.6578 1.6578 1.9847 1.9847 1.9915 1.9915 3.1294 3.1294 3.1400 3.1400 3.2672 3.2672 4.4940 4.4940 6.1855 6.1855 6.5101 6.5101 6.7819 6.7819 k = 0.3625-0.2093 0.2960 ( 3900 PWs) bands (ev): -27.3587 -27.3587 -27.3452 -27.3452 -11.0756 -11.0756 -11.0338 -11.0338 -10.8477 -10.8477 -10.7759 -10.7759 -10.7366 -10.7366 -10.6926 -10.6926 1.7078 1.7078 1.9835 1.9835 1.9910 1.9910 3.1260 3.1260 3.1374 3.1374 3.2703 3.2703 4.4501 4.4501 6.1904 6.1904 6.5157 6.5157 6.7094 6.7094 k = 0.3750-0.2165 0.3062 ( 3912 PWs) bands (ev): -27.3584 -27.3584 -27.3455 -27.3455 -11.0754 -11.0754 -11.0368 -11.0368 -10.8483 -10.8483 -10.7775 -10.7775 -10.7329 -10.7329 -10.6922 -10.6922 1.7561 1.7561 1.9823 1.9823 1.9908 1.9908 3.1228 3.1228 3.1351 3.1351 3.2731 3.2731 4.4083 4.4083 6.1951 6.1951 6.5208 6.5208 6.6415 6.6415 k = 0.3875-0.2237 0.3164 ( 3900 PWs) bands (ev): -27.3581 -27.3581 -27.3457 -27.3457 -11.0752 -11.0752 -11.0395 -11.0395 -10.8489 -10.8489 -10.7790 -10.7790 -10.7293 -10.7293 -10.6918 -10.6918 1.8021 1.8021 1.9811 1.9811 1.9908 1.9908 3.1198 3.1198 3.1329 3.1329 3.2757 3.2757 4.3687 4.3687 6.1994 6.1994 6.5255 6.5255 6.5788 6.5788 k = 0.4000-0.2309 0.3266 ( 3904 PWs) bands (ev): -27.3579 -27.3579 -27.3459 -27.3459 -11.0750 -11.0750 -11.0421 -11.0421 -10.8493 -10.8493 -10.7803 -10.7803 -10.7261 -10.7261 -10.6915 -10.6915 1.8450 1.8450 1.9801 1.9801 1.9914 1.9914 3.1170 3.1170 3.1309 3.1309 3.2781 3.2781 4.3318 4.3318 6.2035 6.2035 6.5214 6.5214 6.5297 6.5297 k = 0.4125-0.2382 0.3368 ( 3896 PWs) bands (ev): -27.3576 -27.3576 -27.3462 -27.3462 -11.0749 -11.0749 -11.0444 -11.0444 -10.8498 -10.8498 -10.7814 -10.7814 -10.7232 -10.7232 -10.6912 -10.6912 1.8838 1.8838 1.9791 1.9791 1.9930 1.9930 3.1145 3.1145 3.1291 3.1291 3.2803 3.2803 4.2977 4.2977 6.2073 6.2073 6.4699 6.4699 6.5334 6.5334 k = 0.4250-0.2454 0.3470 ( 3888 PWs) bands (ev): -27.3574 -27.3574 -27.3463 -27.3463 -11.0747 -11.0747 -11.0464 -11.0464 -10.8501 -10.8501 -10.7823 -10.7823 -10.7207 -10.7207 -10.6909 -10.6909 1.9171 1.9171 1.9782 1.9782 1.9964 1.9964 3.1122 3.1122 3.1275 3.1275 3.2822 3.2822 4.2668 4.2668 6.2108 6.2108 6.4244 6.4244 6.5366 6.5366 k = 0.4375-0.2526 0.3572 ( 3896 PWs) bands (ev): -27.3572 -27.3572 -27.3465 -27.3465 -11.0746 -11.0746 -11.0482 -11.0482 -10.8505 -10.8505 -10.7832 -10.7832 -10.7185 -10.7185 -10.6907 -10.6907 1.9423 1.9423 1.9774 1.9774 2.0035 2.0035 3.1103 3.1103 3.1261 3.1261 3.2838 3.2838 4.2397 4.2397 6.2142 6.2142 6.3852 6.3852 6.5394 6.5394 k = 0.4500-0.2598 0.3674 ( 3912 PWs) bands (ev): -27.3572 -27.3572 -27.3467 -27.3467 -11.0746 -11.0746 -11.0497 -11.0497 -10.8508 -10.8508 -10.7838 -10.7838 -10.7167 -10.7167 -10.6905 -10.6905 1.9578 1.9578 1.9768 1.9768 2.0155 2.0155 3.1087 3.1087 3.1250 3.1250 3.2852 3.2852 4.2167 4.2167 6.2174 6.2174 6.3523 6.3523 6.5416 6.5416 k = 0.4625-0.2670 0.3776 ( 3900 PWs) bands (ev): -27.3570 -27.3570 -27.3467 -27.3467 -11.0745 -11.0745 -11.0509 -11.0509 -10.8510 -10.8510 -10.7843 -10.7843 -10.7152 -10.7152 -10.6904 -10.6904 1.9654 1.9654 1.9762 1.9762 2.0299 2.0299 3.1074 3.1074 3.1241 3.1241 3.2863 3.2863 4.1983 4.1983 6.2205 6.2205 6.3260 6.3260 6.5433 6.5433 k = 0.4750-0.2742 0.3878 ( 3896 PWs) bands (ev): -27.3569 -27.3569 -27.3468 -27.3468 -11.0745 -11.0745 -11.0517 -11.0517 -10.8511 -10.8511 -10.7847 -10.7847 -10.7142 -10.7142 -10.6903 -10.6903 1.9688 1.9688 1.9759 1.9759 2.0426 2.0426 3.1065 3.1065 3.1235 3.1235 3.2870 3.2870 4.1848 4.1848 6.2234 6.2234 6.3064 6.3064 6.5446 6.5446 k = 0.4875-0.2815 0.3980 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0522 -11.0522 -10.8512 -10.8512 -10.7849 -10.7849 -10.7136 -10.7136 -10.6902 -10.6902 1.9703 1.9703 1.9756 1.9756 2.0509 2.0509 3.1060 3.1060 3.1231 3.1231 3.2875 3.2875 4.1765 4.1765 6.2257 6.2257 6.2941 6.2941 6.5453 6.5453 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0524 -11.0524 -10.8512 -10.8512 -10.7850 -10.7850 -10.7134 -10.7134 -10.6902 -10.6902 1.9708 1.9708 1.9756 1.9756 2.0538 2.0538 3.1058 3.1058 3.1230 3.1230 3.2876 3.2876 4.1738 4.1738 6.2266 6.2266 6.2899 6.2899 6.5456 6.5456 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0524 -11.0524 -10.8512 -10.8512 -10.7850 -10.7850 -10.7134 -10.7134 -10.6902 -10.6902 1.9708 1.9708 1.9756 1.9756 2.0538 2.0538 3.1058 3.1058 3.1230 3.1230 3.2876 3.2876 4.1738 4.1738 6.2266 6.2266 6.2899 6.2899 6.5456 6.5456 k = 0.5000-0.2742 0.4185 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0524 -11.0524 -10.8511 -10.8511 -10.7850 -10.7850 -10.7134 -10.7134 -10.6903 -10.6903 1.9708 1.9708 1.9756 1.9756 2.0538 2.0538 3.1058 3.1058 3.1229 3.1229 3.2872 3.2872 4.1764 4.1764 6.2017 6.2017 6.3047 6.3047 6.5505 6.5505 k = 0.5000-0.2598 0.4287 ( 3896 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0741 -11.0741 -11.0524 -11.0524 -10.8509 -10.8509 -10.7852 -10.7852 -10.7134 -10.7134 -10.6906 -10.6906 1.9710 1.9710 1.9756 1.9756 2.0537 2.0537 3.1056 3.1056 3.1227 3.1227 3.2860 3.2860 4.1842 4.1842 6.1561 6.1561 6.3177 6.3177 6.5682 6.5682 k = 0.5000-0.2454 0.4389 ( 3892 PWs) bands (ev): -27.3567 -27.3567 -27.3470 -27.3470 -11.0737 -11.0737 -11.0524 -11.0524 -10.8503 -10.8503 -10.7855 -10.7855 -10.7134 -10.7134 -10.6912 -10.6912 1.9713 1.9713 1.9757 1.9757 2.0536 2.0536 3.1052 3.1052 3.1226 3.1226 3.2841 3.2841 4.1972 4.1972 6.1060 6.1060 6.3101 6.3101 6.6022 6.6022 k = 0.5000-0.2309 0.4491 ( 3892 PWs) bands (ev): -27.3566 -27.3566 -27.3471 -27.3471 -11.0732 -11.0732 -11.0524 -11.0524 -10.8497 -10.8497 -10.7860 -10.7860 -10.7135 -10.7135 -10.6920 -10.6920 1.9717 1.9717 1.9758 1.9758 2.0535 2.0535 3.1043 3.1043 3.1228 3.1228 3.2814 3.2814 4.2151 4.2151 6.0550 6.0550 6.2821 6.2821 6.6501 6.6501 k = 0.5000-0.2165 0.4593 ( 3902 PWs) bands (ev): -27.3565 -27.3565 -27.3473 -27.3473 -11.0726 -11.0726 -11.0524 -11.0524 -10.8488 -10.8488 -10.7866 -10.7866 -10.7136 -10.7136 -10.6929 -10.6929 1.9722 1.9722 1.9759 1.9759 2.0534 2.0534 3.1029 3.1029 3.1235 3.1235 3.2781 3.2781 4.2379 4.2379 6.0046 6.0046 6.2388 6.2388 6.7071 6.7071 k = 0.5000-0.2021 0.4695 ( 3898 PWs) bands (ev): -27.3563 -27.3563 -27.3474 -27.3474 -11.0719 -11.0719 -11.0524 -11.0524 -10.8477 -10.8477 -10.7873 -10.7873 -10.7136 -10.7136 -10.6940 -10.6940 1.9727 1.9727 1.9761 1.9761 2.0533 2.0533 3.1008 3.1008 3.1249 3.1249 3.2743 3.2743 4.2653 4.2653 5.9551 5.9551 6.1850 6.1850 6.7695 6.7695 k = 0.5000-0.1876 0.4797 ( 3898 PWs) bands (ev): -27.3561 -27.3561 -27.3476 -27.3476 -11.0710 -11.0710 -11.0525 -11.0525 -10.8464 -10.8464 -10.7882 -10.7882 -10.7137 -10.7137 -10.6953 -10.6953 1.9733 1.9733 1.9763 1.9763 2.0532 2.0532 3.0982 3.0982 3.1268 3.1268 3.2699 3.2699 4.2972 4.2972 5.9068 5.9068 6.1241 6.1241 6.8352 6.8352 k = 0.5000-0.1732 0.4899 ( 3904 PWs) bands (ev): -27.3559 -27.3559 -27.3478 -27.3478 -11.0701 -11.0701 -11.0526 -11.0526 -10.8450 -10.8450 -10.7892 -10.7892 -10.7138 -10.7138 -10.6966 -10.6966 1.9740 1.9740 1.9765 1.9765 2.0530 2.0530 3.0951 3.0951 3.1294 3.1294 3.2651 3.2651 4.3334 4.3334 5.8594 5.8594 6.0590 6.0590 6.9026 6.9026 k = 0.5000-0.1588 0.5001 ( 3896 PWs) bands (ev): -27.3557 -27.3557 -27.3480 -27.3480 -11.0690 -11.0690 -11.0527 -11.0527 -10.8433 -10.8433 -10.7905 -10.7905 -10.7138 -10.7138 -10.6981 -10.6981 1.9747 1.9747 1.9767 1.9767 2.0529 2.0529 3.0918 3.0918 3.1325 3.1325 3.2599 3.2599 4.3735 4.3735 5.8120 5.8120 5.9924 5.9924 6.9707 6.9707 k = 0.5000-0.1443 0.5103 ( 3896 PWs) bands (ev): -27.3554 -27.3554 -27.3483 -27.3483 -11.0680 -11.0680 -11.0528 -11.0528 -10.8415 -10.8415 -10.7919 -10.7919 -10.7139 -10.7139 -10.6996 -10.6996 1.9754 1.9754 1.9770 1.9770 2.0527 2.0527 3.0884 3.0884 3.1361 3.1361 3.2544 3.2544 4.4174 4.4174 5.7632 5.7632 5.9274 5.9274 7.0388 7.0388 k = 0.5000-0.1299 0.5205 ( 3892 PWs) bands (ev): -27.3551 -27.3551 -27.3486 -27.3486 -11.0668 -11.0668 -11.0529 -11.0529 -10.8394 -10.8394 -10.7935 -10.7935 -10.7139 -10.7139 -10.7011 -10.7011 1.9761 1.9761 1.9772 1.9772 2.0526 2.0526 3.0849 3.0849 3.1402 3.1402 3.2487 3.2487 4.4648 4.4648 5.7105 5.7105 5.8674 5.8674 7.1060 7.1060 k = 0.5000-0.1155 0.5307 ( 3900 PWs) bands (ev): -27.3548 -27.3548 -27.3489 -27.3489 -11.0657 -11.0657 -11.0531 -11.0531 -10.8372 -10.8372 -10.7952 -10.7952 -10.7139 -10.7139 -10.7026 -10.7026 1.9767 1.9767 1.9775 1.9775 2.0524 2.0524 3.0816 3.0816 3.1446 3.1446 3.2427 3.2427 4.5155 4.5155 5.6517 5.6517 5.8156 5.8156 7.1714 7.1714 k = 0.5000-0.1010 0.5409 ( 3884 PWs) bands (ev): -27.3545 -27.3545 -27.3492 -27.3492 -11.0646 -11.0646 -11.0533 -11.0533 -10.8348 -10.8348 -10.7972 -10.7972 -10.7139 -10.7139 -10.7040 -10.7040 1.9772 1.9772 1.9779 1.9779 2.0523 2.0523 3.0784 3.0784 3.1493 3.1493 3.2365 3.2365 4.5692 4.5692 5.5865 5.5865 5.7734 5.7734 7.2341 7.2341 k = 0.5000-0.0866 0.5511 ( 3892 PWs) bands (ev): -27.3542 -27.3542 -27.3495 -27.3495 -11.0635 -11.0635 -11.0536 -11.0536 -10.8323 -10.8323 -10.7994 -10.7994 -10.7138 -10.7138 -10.7054 -10.7054 1.9775 1.9775 1.9783 1.9783 2.0522 2.0522 3.0756 3.0756 3.1544 3.1544 3.2302 3.2302 4.6255 4.6255 5.5164 5.5164 5.7397 5.7397 7.2929 7.2929 k = 0.5000-0.0722 0.5613 ( 3894 PWs) bands (ev): -27.3538 -27.3538 -27.3499 -27.3499 -11.0625 -11.0625 -11.0539 -11.0539 -10.8297 -10.8297 -10.8017 -10.8017 -10.7137 -10.7137 -10.7067 -10.7067 1.9778 1.9778 1.9787 1.9787 2.0521 2.0521 3.0730 3.0730 3.1598 3.1598 3.2238 3.2238 4.6840 4.6840 5.4439 5.4439 5.7131 5.7131 7.3467 7.3467 k = 0.5000-0.0577 0.5715 ( 3886 PWs) bands (ev): -27.3534 -27.3534 -27.3502 -27.3502 -11.0615 -11.0615 -11.0543 -11.0543 -10.8269 -10.8269 -10.8042 -10.8042 -10.7135 -10.7135 -10.7078 -10.7078 1.9780 1.9780 1.9791 1.9791 2.0521 2.0521 3.0709 3.0709 3.1654 3.1654 3.2173 3.2173 4.7441 4.7441 5.3711 5.3711 5.6923 5.6923 7.3940 7.3940 k = 0.5000-0.0433 0.5818 ( 3882 PWs) bands (ev): -27.3530 -27.3530 -27.3506 -27.3506 -11.0606 -11.0606 -11.0547 -11.0547 -10.8241 -10.8241 -10.8068 -10.8068 -10.7132 -10.7132 -10.7088 -10.7088 1.9781 1.9781 1.9794 1.9794 2.0520 2.0520 3.0692 3.0692 3.1712 3.1712 3.2109 3.2109 4.8043 4.8043 5.3002 5.3002 5.6767 5.6767 7.4331 7.4331 k = 0.5000-0.0289 0.5920 ( 3872 PWs) bands (ev): -27.3526 -27.3526 -27.3510 -27.3510 -11.0599 -11.0599 -11.0550 -11.0550 -10.8213 -10.8213 -10.8095 -10.8095 -10.7129 -10.7129 -10.7097 -10.7097 1.9782 1.9782 1.9797 1.9797 2.0520 2.0520 3.0680 3.0680 3.1770 3.1770 3.2045 3.2045 4.8621 4.8621 5.2345 5.2345 5.6657 5.6657 7.4626 7.4626 k = 0.5000-0.0144 0.6022 ( 3876 PWs) bands (ev): -27.3522 -27.3522 -27.3514 -27.3514 -11.0594 -11.0594 -11.0553 -11.0553 -10.8184 -10.8184 -10.8123 -10.8123 -10.7126 -10.7126 -10.7103 -10.7103 1.9783 1.9783 1.9798 1.9798 2.0519 2.0519 3.0672 3.0672 3.1826 3.1826 3.1986 3.1986 4.9102 4.9102 5.1816 5.1816 5.6592 5.6592 7.4809 7.4809 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0592 -11.0592 -11.0554 -11.0554 -10.8163 -10.8163 -10.8144 -10.8144 -10.7124 -10.7124 -10.7106 -10.7106 1.9783 1.9783 1.9799 1.9799 2.0519 2.0519 3.0669 3.0669 3.1858 3.1858 3.1953 3.1953 4.9312 4.9312 5.1589 5.1589 5.6571 5.6571 7.4872 7.4872 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0592 -11.0592 -11.0554 -11.0554 -10.8163 -10.8163 -10.8144 -10.8144 -10.7124 -10.7124 -10.7106 -10.7106 1.9783 1.9783 1.9799 1.9799 2.0519 2.0519 3.0669 3.0669 3.1858 3.1858 3.1953 3.1953 4.9312 4.9312 5.1589 5.1589 5.6571 5.6571 7.4872 7.4872 k = 0.4911 0.0155 0.6124 ( 3878 PWs) bands (ev): -27.3521 -27.3521 -27.3515 -27.3515 -11.0593 -11.0593 -11.0553 -11.0553 -10.8176 -10.8176 -10.8130 -10.8130 -10.7126 -10.7126 -10.7106 -10.7106 1.9780 1.9780 1.9798 1.9798 2.0516 2.0516 3.0672 3.0672 3.1839 3.1839 3.1973 3.1973 4.9198 4.9198 5.1679 5.1679 5.6635 5.6635 7.4832 7.4832 k = 0.4821 0.0309 0.6124 ( 3868 PWs) bands (ev): -27.3523 -27.3523 -27.3513 -27.3513 -11.0594 -11.0594 -11.0551 -11.0551 -10.8194 -10.8194 -10.8111 -10.8111 -10.7128 -10.7128 -10.7104 -10.7104 1.9771 1.9771 1.9797 1.9797 2.0509 2.0509 3.0680 3.0680 3.1801 3.1801 3.2013 3.2013 4.8928 4.8928 5.1862 5.1862 5.6844 5.6844 7.4709 7.4709 k = 0.4732 0.0464 0.6124 ( 3881 PWs) bands (ev): -27.3526 -27.3526 -27.3511 -27.3511 -11.0595 -11.0595 -11.0549 -11.0549 -10.8213 -10.8213 -10.8091 -10.8091 -10.7131 -10.7131 -10.7104 -10.7104 1.9756 1.9756 1.9796 1.9796 2.0501 2.0501 3.0693 3.0693 3.1757 3.1757 3.2057 3.2057 4.8591 4.8591 5.2033 5.2033 5.7209 5.7209 7.4497 7.4497 k = 0.4643 0.0619 0.6124 ( 3887 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0597 -11.0597 -11.0547 -11.0547 -10.8231 -10.8231 -10.8071 -10.8071 -10.7134 -10.7134 -10.7103 -10.7103 1.9734 1.9734 1.9795 1.9795 2.0492 2.0492 3.0710 3.0710 3.1713 3.1713 3.2102 3.2102 4.8238 4.8238 5.2148 5.2148 5.7724 5.7724 7.4198 7.4198 k = 0.4554 0.0773 0.6124 ( 3887 PWs) bands (ev): -27.3530 -27.3530 -27.3507 -27.3507 -11.0598 -11.0598 -11.0544 -11.0544 -10.8247 -10.8247 -10.8053 -10.8053 -10.7136 -10.7136 -10.7104 -10.7104 1.9708 1.9708 1.9794 1.9794 2.0484 2.0484 3.0731 3.0731 3.1669 3.1669 3.2147 3.2147 4.7892 4.7892 5.2202 5.2202 5.8364 5.8364 7.3812 7.3812 k = 0.4464 0.0928 0.6124 ( 3888 PWs) bands (ev): -27.3532 -27.3532 -27.3505 -27.3505 -11.0599 -11.0599 -11.0542 -11.0542 -10.8262 -10.8262 -10.8035 -10.8035 -10.7139 -10.7139 -10.7105 -10.7105 1.9678 1.9678 1.9794 1.9794 2.0478 2.0478 3.0755 3.0755 3.1625 3.1625 3.2190 3.2190 4.7566 4.7566 5.2209 5.2209 5.9100 5.9100 7.3345 7.3345 k = 0.4375 0.1083 0.6124 ( 3881 PWs) bands (ev): -27.3534 -27.3534 -27.3503 -27.3503 -11.0600 -11.0600 -11.0540 -11.0540 -10.8276 -10.8276 -10.8018 -10.8018 -10.7141 -10.7141 -10.7106 -10.7106 1.9646 1.9646 1.9794 1.9794 2.0473 2.0473 3.0781 3.0781 3.1582 3.1582 3.2230 3.2230 4.7267 4.7267 5.2187 5.2187 5.9903 5.9903 7.2805 7.2805 k = 0.4286 0.1237 0.6124 ( 3883 PWs) bands (ev): -27.3535 -27.3535 -27.3502 -27.3502 -11.0600 -11.0600 -11.0538 -11.0538 -10.8288 -10.8288 -10.8004 -10.8004 -10.7142 -10.7142 -10.7108 -10.7108 1.9614 1.9614 1.9794 1.9794 2.0471 2.0471 3.0808 3.0808 3.1541 3.1541 3.2266 3.2266 4.7001 4.7001 5.2148 5.2148 6.0747 6.0747 7.2203 7.2203 k = 0.4196 0.1392 0.6124 ( 3883 PWs) bands (ev): -27.3536 -27.3536 -27.3500 -27.3500 -11.0600 -11.0600 -11.0536 -11.0536 -10.8298 -10.8298 -10.7991 -10.7991 -10.7144 -10.7144 -10.7110 -10.7110 1.9585 1.9585 1.9794 1.9794 2.0469 2.0469 3.0836 3.0836 3.1503 3.1503 3.2299 3.2299 4.6771 4.6771 5.2103 5.2103 6.1611 6.1611 7.1552 7.1552 k = 0.4107 0.1546 0.6124 ( 3889 PWs) bands (ev): -27.3537 -27.3537 -27.3500 -27.3500 -11.0600 -11.0600 -11.0535 -11.0535 -10.8307 -10.8307 -10.7980 -10.7980 -10.7145 -10.7145 -10.7112 -10.7112 1.9558 1.9558 1.9794 1.9794 2.0469 2.0469 3.0862 3.0862 3.1468 3.1468 3.2327 3.2327 4.6580 4.6580 5.2058 5.2058 6.2470 6.2470 7.0871 7.0871 k = 0.4018 0.1701 0.6124 ( 3889 PWs) bands (ev): -27.3538 -27.3538 -27.3499 -27.3499 -11.0600 -11.0600 -11.0534 -11.0534 -10.8314 -10.8314 -10.7971 -10.7971 -10.7146 -10.7146 -10.7113 -10.7113 1.9536 1.9536 1.9794 1.9794 2.0469 2.0469 3.0887 3.0887 3.1437 3.1437 3.2349 3.2349 4.6429 4.6429 5.2020 5.2020 6.3294 6.3294 7.0188 7.0188 k = 0.3929 0.1856 0.6124 ( 3891 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8319 -10.8319 -10.7964 -10.7964 -10.7147 -10.7147 -10.7115 -10.7115 1.9520 1.9520 1.9794 1.9794 2.0469 2.0469 3.0906 3.0906 3.1413 3.1413 3.2365 3.2365 4.6320 4.6320 5.1991 5.1991 6.4029 6.4029 6.9553 6.9553 k = 0.3839 0.2010 0.6124 ( 3886 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8322 -10.8322 -10.7960 -10.7960 -10.7147 -10.7147 -10.7115 -10.7115 1.9510 1.9510 1.9794 1.9794 2.0469 2.0469 3.0919 3.0919 3.1398 3.1398 3.2375 3.2375 4.6254 4.6254 5.1972 5.1972 6.4581 6.4581 6.9062 6.9062 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.3661 0.2114 0.5978 ( 3885 PWs) bands (ev): -27.3535 -27.3535 -27.3502 -27.3502 -11.0581 -11.0581 -11.0534 -11.0534 -10.8296 -10.8296 -10.7973 -10.7973 -10.7153 -10.7153 -10.7140 -10.7140 1.9428 1.9428 1.9800 1.9800 2.0448 2.0448 3.0929 3.0929 3.1423 3.1423 3.2333 3.2333 4.6794 4.6794 5.1245 5.1245 6.4923 6.4923 6.9222 6.9222 k = 0.3571 0.2062 0.5832 ( 3885 PWs) bands (ev): -27.3531 -27.3531 -27.3506 -27.3506 -11.0564 -11.0564 -11.0533 -11.0533 -10.8267 -10.8267 -10.7987 -10.7987 -10.7179 -10.7179 -10.7147 -10.7147 1.9331 1.9331 1.9807 1.9807 2.0423 2.0423 3.0941 3.0941 3.1455 3.1455 3.2290 3.2290 4.7355 4.7355 5.0586 5.0586 6.5049 6.5049 6.9598 6.9598 k = 0.3482 0.2010 0.5686 ( 3883 PWs) bands (ev): -27.3526 -27.3526 -27.3511 -27.3511 -11.0555 -11.0555 -11.0523 -11.0523 -10.8237 -10.8237 -10.8002 -10.8002 -10.7211 -10.7211 -10.7148 -10.7148 1.9213 1.9213 1.9814 1.9814 2.0395 2.0395 3.0961 3.0961 3.1487 3.1487 3.2250 3.2250 4.7878 4.7878 5.0031 5.0031 6.5174 6.5174 6.9997 6.9997 k = 0.3393 0.1959 0.5541 ( 3887 PWs) bands (ev): -27.3522 -27.3522 -27.3515 -27.3515 -11.0556 -11.0556 -11.0504 -11.0504 -10.8205 -10.8205 -10.8017 -10.8017 -10.7244 -10.7244 -10.7149 -10.7149 1.9071 1.9071 1.9821 1.9821 2.0366 2.0366 3.0988 3.0988 3.1520 3.1520 3.2211 3.2211 4.8228 4.8228 4.9716 4.9716 6.5296 6.5296 7.0418 7.0418 k = 0.3304 0.1907 0.5395 ( 3885 PWs) bands (ev): -27.3520 -27.3520 -27.3517 -27.3517 -11.0559 -11.0559 -11.0480 -11.0480 -10.8173 -10.8173 -10.8032 -10.8032 -10.7279 -10.7279 -10.7150 -10.7150 1.8901 1.8901 1.9829 1.9829 2.0336 2.0336 3.1022 3.1022 3.1553 3.1553 3.2175 3.2175 4.8167 4.8167 4.9880 4.9880 6.5412 6.5412 7.0863 7.0863 k = 0.3214 0.1856 0.5249 ( 3881 PWs) bands (ev): -27.3525 -27.3525 -27.3512 -27.3512 -11.0564 -11.0564 -11.0456 -11.0456 -10.8139 -10.8139 -10.8047 -10.8047 -10.7315 -10.7315 -10.7151 -10.7151 1.8702 1.8702 1.9836 1.9836 2.0306 2.0306 3.1063 3.1063 3.1586 3.1586 3.2143 3.2143 4.7836 4.7836 5.0382 5.0382 6.5523 6.5523 7.1331 7.1331 k = 0.3125 0.1804 0.5103 ( 3881 PWs) bands (ev): -27.3531 -27.3531 -27.3507 -27.3507 -11.0570 -11.0570 -11.0430 -11.0430 -10.8105 -10.8105 -10.8060 -10.8060 -10.7352 -10.7352 -10.7151 -10.7151 1.8474 1.8474 1.9844 1.9844 2.0278 2.0278 3.1108 3.1108 3.1619 3.1619 3.2114 3.2114 4.7461 4.7461 5.0998 5.0998 6.5625 6.5625 7.1823 7.1823 k = 0.3036 0.1753 0.4957 ( 3885 PWs) bands (ev): -27.3536 -27.3536 -27.3501 -27.3501 -11.0577 -11.0577 -11.0403 -11.0403 -10.8084 -10.8084 -10.8060 -10.8060 -10.7389 -10.7389 -10.7151 -10.7151 1.8214 1.8214 1.9852 1.9852 2.0250 2.0250 3.1158 3.1158 3.1653 3.1653 3.2088 3.2088 4.7114 4.7114 5.1655 5.1655 6.5717 6.5717 7.2337 7.2337 k = 0.2946 0.1701 0.4811 ( 3885 PWs) bands (ev): -27.3542 -27.3542 -27.3496 -27.3496 -11.0585 -11.0585 -11.0376 -11.0376 -10.8094 -10.8094 -10.8027 -10.8027 -10.7427 -10.7427 -10.7151 -10.7151 1.7924 1.7924 1.9860 1.9860 2.0225 2.0225 3.1209 3.1209 3.1686 3.1686 3.2066 3.2066 4.6817 4.6817 5.2330 5.2330 6.5798 6.5798 7.2874 7.2874 k = 0.2857 0.1650 0.4666 ( 3889 PWs) bands (ev): -27.3547 -27.3547 -27.3491 -27.3491 -11.0594 -11.0594 -11.0348 -11.0348 -10.8108 -10.8108 -10.7989 -10.7989 -10.7466 -10.7466 -10.7150 -10.7150 1.7604 1.7604 1.9868 1.9868 2.0201 2.0201 3.1261 3.1261 3.1720 3.1720 3.2047 3.2047 4.6579 4.6579 5.3012 5.3012 6.5865 6.5865 7.3430 7.3430 k = 0.2768 0.1598 0.4520 ( 3881 PWs) bands (ev): -27.3553 -27.3553 -27.3485 -27.3485 -11.0603 -11.0603 -11.0319 -11.0319 -10.8122 -10.8122 -10.7950 -10.7950 -10.7505 -10.7505 -10.7149 -10.7149 1.7257 1.7257 1.9876 1.9876 2.0179 2.0179 3.1312 3.1312 3.1753 3.1753 3.2033 3.2033 4.6403 4.6403 5.3695 5.3695 6.5917 6.5917 7.4005 7.4005 k = 0.2679 0.1546 0.4374 ( 3885 PWs) bands (ev): -27.3558 -27.3558 -27.3480 -27.3480 -11.0613 -11.0613 -11.0291 -11.0291 -10.8135 -10.8135 -10.7910 -10.7910 -10.7544 -10.7544 -10.7148 -10.7148 1.6884 1.6884 1.9884 1.9884 2.0159 2.0159 3.1359 3.1359 3.1787 3.1787 3.2022 3.2022 4.6293 4.6293 5.4373 5.4373 6.5953 6.5953 7.4596 7.4596 k = 0.2589 0.1495 0.4228 ( 3883 PWs) bands (ev): -27.3564 -27.3564 -27.3474 -27.3474 -11.0624 -11.0624 -11.0262 -11.0262 -10.8149 -10.8149 -10.7869 -10.7869 -10.7584 -10.7584 -10.7147 -10.7147 1.6487 1.6487 1.9892 1.9892 2.0141 2.0141 3.1402 3.1402 3.1820 3.1820 3.2015 3.2015 4.6249 4.6249 5.5040 5.5040 6.5971 6.5971 7.5200 7.5200 k = 0.2500 0.1443 0.4082 ( 3891 PWs) bands (ev): -27.3570 -27.3570 -27.3469 -27.3469 -11.0636 -11.0636 -11.0232 -11.0232 -10.8162 -10.8162 -10.7829 -10.7829 -10.7624 -10.7624 -10.7145 -10.7145 1.6071 1.6071 1.9900 1.9900 2.0125 2.0125 3.1441 3.1441 3.1852 3.1852 3.2011 3.2011 4.6270 4.6270 5.5692 5.5692 6.5970 6.5970 7.5812 7.5812 k = 0.2411 0.1392 0.3937 ( 3883 PWs) bands (ev): -27.3576 -27.3576 -27.3463 -27.3463 -11.0648 -11.0648 -11.0203 -11.0203 -10.8174 -10.8174 -10.7787 -10.7787 -10.7663 -10.7663 -10.7142 -10.7142 1.5638 1.5638 1.9907 1.9907 2.0110 2.0110 3.1474 3.1474 3.1883 3.1883 3.2010 3.2010 4.6357 4.6357 5.6324 5.6324 6.5951 6.5951 7.6428 7.6428 k = 0.2321 0.1340 0.3791 ( 3881 PWs) bands (ev): -27.3581 -27.3581 -27.3457 -27.3457 -11.0660 -11.0660 -11.0174 -11.0174 -10.8185 -10.8185 -10.7746 -10.7746 -10.7702 -10.7702 -10.7140 -10.7140 1.5191 1.5191 1.9915 1.9915 2.0097 2.0097 3.1504 3.1504 3.1910 3.1910 3.2011 3.2011 4.6508 4.6508 5.6931 5.6931 6.5912 6.5912 7.7042 7.7042 k = 0.2232 0.1289 0.3645 ( 3879 PWs) bands (ev): -27.3587 -27.3587 -27.3452 -27.3452 -11.0673 -11.0673 -11.0145 -11.0145 -10.8196 -10.8196 -10.7741 -10.7741 -10.7704 -10.7704 -10.7137 -10.7137 1.4733 1.4733 1.9923 1.9923 2.0085 2.0085 3.1529 3.1529 3.1934 3.1934 3.2015 3.2015 4.6720 4.6720 5.7507 5.7507 6.5856 6.5856 7.7649 7.7649 k = 0.2143 0.1237 0.3499 ( 3875 PWs) bands (ev): -27.3592 -27.3592 -27.3446 -27.3446 -11.0687 -11.0687 -11.0117 -11.0117 -10.8207 -10.8207 -10.7779 -10.7779 -10.7663 -10.7663 -10.7133 -10.7133 1.4269 1.4269 1.9930 1.9930 2.0074 2.0074 3.1551 3.1551 3.1953 3.1953 3.2022 3.2022 4.6992 4.6992 5.8048 5.8048 6.5781 6.5781 7.8240 7.8240 k = 0.2054 0.1186 0.3353 ( 3863 PWs) bands (ev): -27.3598 -27.3598 -27.3441 -27.3441 -11.0700 -11.0700 -11.0088 -11.0088 -10.8217 -10.8217 -10.7817 -10.7817 -10.7621 -10.7621 -10.7130 -10.7130 1.3800 1.3800 1.9938 1.9938 2.0064 2.0064 3.1572 3.1572 3.1967 3.1967 3.2029 3.2029 4.7321 4.7321 5.8551 5.8551 6.5691 6.5691 7.8810 7.8810 k = 0.1964 0.1134 0.3208 ( 3871 PWs) bands (ev): -27.3604 -27.3604 -27.3435 -27.3435 -11.0715 -11.0715 -11.0061 -11.0061 -10.8226 -10.8226 -10.7854 -10.7854 -10.7581 -10.7581 -10.7126 -10.7126 1.3331 1.3331 1.9945 1.9945 2.0056 2.0056 3.1590 3.1590 3.1978 3.1978 3.2037 3.2037 4.7703 4.7703 5.9009 5.9009 6.5587 6.5587 7.9350 7.9350 k = 0.1875 0.1083 0.3062 ( 3883 PWs) bands (ev): -27.3609 -27.3609 -27.3431 -27.3431 -11.0729 -11.0729 -11.0034 -11.0034 -10.8235 -10.8235 -10.7891 -10.7891 -10.7540 -10.7540 -10.7121 -10.7121 1.2864 1.2864 1.9952 1.9952 2.0049 2.0049 3.1608 3.1608 3.1985 3.1985 3.2043 3.2043 4.8136 4.8136 5.9421 5.9421 6.5471 6.5471 7.9854 7.9854 k = 0.1786 0.1031 0.2916 ( 3871 PWs) bands (ev): -27.3615 -27.3615 -27.3425 -27.3425 -11.0743 -11.0743 -11.0007 -11.0007 -10.8243 -10.8243 -10.7926 -10.7926 -10.7500 -10.7500 -10.7117 -10.7117 1.2402 1.2402 1.9958 1.9958 2.0042 2.0042 3.1625 3.1625 3.1989 3.1989 3.2048 3.2048 4.8617 4.8617 5.9784 5.9784 6.5346 6.5346 8.0316 8.0316 k = 0.1696 0.0979 0.2770 ( 3873 PWs) bands (ev): -27.3620 -27.3620 -27.3420 -27.3420 -11.0758 -11.0758 -10.9982 -10.9982 -10.8251 -10.8251 -10.7960 -10.7960 -10.7461 -10.7461 -10.7112 -10.7112 1.1947 1.1947 1.9964 1.9964 2.0037 2.0037 3.1642 3.1642 3.1991 3.1991 3.2052 3.2052 4.9142 4.9142 6.0097 6.0097 6.5213 6.5213 8.0734 8.0734 k = 0.1607 0.0928 0.2624 ( 3869 PWs) bands (ev): -27.3625 -27.3625 -27.3415 -27.3415 -11.0772 -11.0772 -10.9957 -10.9957 -10.8258 -10.8258 -10.7993 -10.7993 -10.7423 -10.7423 -10.7107 -10.7107 1.1503 1.1503 1.9970 1.9970 2.0032 2.0032 3.1658 3.1658 3.1991 3.1991 3.2054 3.2054 4.9707 4.9707 6.0359 6.0359 6.5077 6.5077 8.1104 8.1104 k = 0.1518 0.0876 0.2479 ( 3881 PWs) bands (ev): -27.3630 -27.3630 -27.3411 -27.3411 -11.0787 -11.0787 -10.9933 -10.9933 -10.8264 -10.8264 -10.8026 -10.8026 -10.7386 -10.7386 -10.7102 -10.7102 1.1071 1.1071 1.9975 1.9975 2.0028 2.0028 3.1675 3.1675 3.1989 3.1989 3.2055 3.2055 5.0309 5.0309 6.0574 6.0574 6.4938 6.4938 8.1427 8.1427 k = 0.1429 0.0825 0.2333 ( 3867 PWs) bands (ev): -27.3635 -27.3635 -27.3406 -27.3406 -11.0800 -11.0800 -10.9910 -10.9910 -10.8270 -10.8270 -10.8056 -10.8056 -10.7350 -10.7350 -10.7097 -10.7097 1.0654 1.0654 1.9980 1.9980 2.0025 2.0025 3.1691 3.1691 3.1984 3.1984 3.2057 3.2057 5.0944 5.0944 6.0743 6.0743 6.4799 6.4799 8.1705 8.1705 k = 0.1339 0.0773 0.2187 ( 3867 PWs) bands (ev): -27.3639 -27.3639 -27.3401 -27.3401 -11.0814 -11.0814 -10.9888 -10.9888 -10.8276 -10.8276 -10.8085 -10.8085 -10.7316 -10.7316 -10.7091 -10.7091 1.0253 1.0253 1.9985 1.9985 2.0023 2.0023 3.1707 3.1707 3.1976 3.1976 3.2059 3.2059 5.1607 5.1607 6.0872 6.0872 6.4661 6.4661 8.1941 8.1941 k = 0.1250 0.0722 0.2041 ( 3865 PWs) bands (ev): -27.3644 -27.3644 -27.3397 -27.3397 -11.0827 -11.0827 -10.9868 -10.9868 -10.8281 -10.8281 -10.8113 -10.8113 -10.7283 -10.7283 -10.7086 -10.7086 0.9871 0.9871 1.9989 1.9989 2.0021 2.0021 3.1723 3.1723 3.1967 3.1967 3.2061 3.2061 5.2294 5.2294 6.0968 6.0968 6.4526 6.4526 8.2136 8.2175 k = 0.1161 0.0670 0.1895 ( 3861 PWs) bands (ev): -27.3648 -27.3648 -27.3393 -27.3393 -11.0840 -11.0840 -10.9848 -10.9848 -10.8285 -10.8285 -10.8139 -10.8139 -10.7251 -10.7251 -10.7081 -10.7081 0.9508 0.9508 1.9993 1.9993 2.0019 2.0019 3.1738 3.1738 3.1956 3.1956 3.2064 3.2064 5.2998 5.2998 6.1039 6.1039 6.4393 6.4393 8.2250 8.2251 k = 0.1071 0.0619 0.1750 ( 3861 PWs) bands (ev): -27.3652 -27.3652 -27.3389 -27.3389 -11.0852 -11.0852 -10.9830 -10.9830 -10.8289 -10.8289 -10.8164 -10.8164 -10.7222 -10.7222 -10.7075 -10.7075 0.9166 0.9166 1.9997 1.9997 2.0018 2.0018 3.1753 3.1753 3.1944 3.1944 3.2068 3.2068 5.3713 5.3713 6.1093 6.1093 6.4265 6.4265 8.2331 8.2331 k = 0.0982 0.0567 0.1604 ( 3857 PWs) bands (ev): -27.3655 -27.3655 -27.3386 -27.3386 -11.0864 -11.0864 -10.9813 -10.9813 -10.8293 -10.8293 -10.8187 -10.8187 -10.7194 -10.7194 -10.7070 -10.7070 0.8848 0.8848 2.0000 2.0000 2.0017 2.0017 3.1767 3.1767 3.1932 3.1932 3.2072 3.2072 5.4429 5.4429 6.1142 6.1142 6.4140 6.4140 8.2411 8.2411 k = 0.0893 0.0515 0.1458 ( 3855 PWs) bands (ev): -27.3658 -27.3658 -27.3383 -27.3383 -11.0875 -11.0875 -10.9798 -10.9798 -10.8296 -10.8296 -10.8208 -10.8208 -10.7168 -10.7168 -10.7065 -10.7065 0.8553 0.8553 2.0003 2.0003 2.0016 2.0016 3.1780 3.1780 3.1919 3.1919 3.2077 3.2077 5.5135 5.5135 6.1198 6.1198 6.4021 6.4021 8.2458 8.2458 k = 0.0804 0.0464 0.1312 ( 3855 PWs) bands (ev): -27.3661 -27.3661 -27.3380 -27.3380 -11.0885 -11.0885 -10.9784 -10.9784 -10.8299 -10.8299 -10.8227 -10.8227 -10.7144 -10.7144 -10.7061 -10.7061 0.8283 0.8283 2.0005 2.0005 2.0016 2.0016 3.1792 3.1792 3.1906 3.1906 3.2081 3.2081 5.5815 5.5815 6.1275 6.1275 6.3908 6.3908 8.2223 8.2224 k = 0.0714 0.0412 0.1166 ( 3859 PWs) bands (ev): -27.3664 -27.3664 -27.3378 -27.3378 -11.0894 -11.0894 -10.9771 -10.9771 -10.8302 -10.8302 -10.8245 -10.8245 -10.7123 -10.7123 -10.7057 -10.7057 0.8039 0.8039 2.0008 2.0008 2.0016 2.0016 3.1803 3.1803 3.1895 3.1895 3.2086 3.2086 5.6451 5.6451 6.1390 6.1390 6.3802 6.3802 8.1405 8.1405 k = 0.0625 0.0361 0.1021 ( 3851 PWs) bands (ev): -27.3666 -27.3666 -27.3375 -27.3375 -11.0902 -11.0902 -10.9760 -10.9760 -10.8304 -10.8304 -10.8260 -10.8260 -10.7103 -10.7103 -10.7053 -10.7053 0.7822 0.7822 2.0010 2.0010 2.0016 2.0016 3.1813 3.1813 3.1883 3.1883 3.2091 3.2091 5.7020 5.7020 6.1559 6.1559 6.3705 6.3705 8.0388 8.0388 k = 0.0536 0.0309 0.0875 ( 3851 PWs) bands (ev): -27.3668 -27.3668 -27.3373 -27.3373 -11.0909 -11.0909 -10.9750 -10.9750 -10.8306 -10.8306 -10.8273 -10.8273 -10.7087 -10.7087 -10.7049 -10.7049 0.7633 0.7633 2.0011 2.0011 2.0016 2.0016 3.1821 3.1821 3.1873 3.1873 3.2095 3.2095 5.7501 5.7501 6.1793 6.1793 6.3617 6.3617 7.9379 7.9379 k = 0.0446 0.0258 0.0729 ( 3845 PWs) bands (ev): -27.3670 -27.3670 -27.3371 -27.3371 -11.0915 -11.0915 -10.9742 -10.9742 -10.8307 -10.8307 -10.8285 -10.8285 -10.7072 -10.7072 -10.7046 -10.7046 0.7471 0.7471 2.0013 2.0013 2.0016 2.0016 3.1828 3.1828 3.1865 3.1865 3.2100 3.2100 5.7881 5.7881 6.2091 6.2091 6.3540 6.3540 7.8434 7.8434 k = 0.0357 0.0206 0.0583 ( 3839 PWs) bands (ev): -27.3672 -27.3672 -27.3369 -27.3369 -11.0920 -11.0920 -10.9735 -10.9735 -10.8309 -10.8309 -10.8294 -10.8294 -10.7060 -10.7060 -10.7044 -10.7044 0.7339 0.7339 2.0014 2.0014 2.0016 2.0016 3.1834 3.1834 3.1857 3.1857 3.2104 3.2104 5.8161 5.8161 6.2432 6.2432 6.3475 6.3475 7.7585 7.7585 k = 0.0268 0.0155 0.0437 ( 3839 PWs) bands (ev): -27.3673 -27.3673 -27.3368 -27.3368 -11.0924 -11.0924 -10.9730 -10.9730 -10.8310 -10.8310 -10.8301 -10.8301 -10.7051 -10.7051 -10.7042 -10.7042 0.7235 0.7235 2.0015 2.0015 2.0016 2.0016 3.1838 3.1838 3.1851 3.1851 3.2107 3.2107 5.8352 5.8352 6.2778 6.2778 6.3423 6.3423 7.6866 7.6866 k = 0.0179 0.0103 0.0292 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3368 -27.3368 -11.0927 -11.0927 -10.9726 -10.9726 -10.8310 -10.8310 -10.8307 -10.8307 -10.7044 -10.7044 -10.7040 -10.7040 0.7160 0.7160 2.0015 2.0015 2.0016 2.0016 3.1841 3.1841 3.1847 3.1847 3.2109 3.2109 5.8474 5.8474 6.3078 6.3078 6.3386 6.3386 7.6312 7.6312 k = 0.0089 0.0052 0.0146 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8311 -10.8311 -10.8310 -10.8310 -10.7040 -10.7040 -10.7039 -10.7039 0.7116 0.7116 2.0016 2.0016 2.0016 2.0016 3.1843 3.1843 3.1845 3.1845 3.2110 3.2110 5.8540 5.8540 6.3282 6.3282 6.3363 6.3363 7.5961 7.5961 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8311 -10.8311 -10.8311 -10.8311 -10.7039 -10.7039 -10.7039 -10.7039 0.7101 0.7101 2.0016 2.0016 2.0016 2.0016 3.1844 3.1844 3.1844 3.1844 3.2111 3.2111 5.8561 5.8561 6.3355 6.3355 6.3355 6.3355 7.5841 7.5841 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8311 -10.8311 -10.8311 -10.8311 -10.7039 -10.7039 -10.7039 -10.7039 0.7101 0.7101 2.0016 2.0016 2.0016 2.0016 3.1844 3.1844 3.1844 3.1844 3.2111 3.2111 5.8561 5.8561 6.3355 6.3355 6.3355 6.3355 7.5841 7.5841 k = 0.0147 0.0085 0.0060 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3367 -27.3367 -11.0929 -11.0929 -10.9723 -10.9723 -10.8310 -10.8310 -10.8310 -10.8310 -10.7040 -10.7040 -10.7040 -10.7040 0.7116 0.7116 2.0016 2.0016 2.0016 2.0016 3.1843 3.1843 3.1845 3.1845 3.2110 3.2110 5.8539 5.8539 6.3280 6.3280 6.3364 6.3364 7.5963 7.5963 k = 0.0294 0.0170 0.0120 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3368 -27.3368 -11.0927 -11.0927 -10.9726 -10.9726 -10.8309 -10.8309 -10.8308 -10.8308 -10.7043 -10.7043 -10.7042 -10.7042 0.7162 0.7162 2.0015 2.0015 2.0016 2.0016 3.1841 3.1841 3.1847 3.1847 3.2109 3.2109 5.8472 5.8472 6.3069 6.3069 6.3391 6.3391 7.6320 7.6320 k = 0.0441 0.0255 0.0180 ( 3839 PWs) bands (ev): -27.3673 -27.3673 -27.3368 -27.3368 -11.0924 -11.0924 -10.9730 -10.9730 -10.8306 -10.8306 -10.8305 -10.8305 -10.7047 -10.7047 -10.7046 -10.7046 0.7237 0.7237 2.0015 2.0015 2.0016 2.0016 3.1838 3.1838 3.1852 3.1852 3.2107 3.2107 5.8346 5.8346 6.2762 6.2762 6.3436 6.3436 7.6881 7.6881 k = 0.0588 0.0340 0.0240 ( 3839 PWs) bands (ev): -27.3672 -27.3672 -27.3370 -27.3370 -11.0920 -11.0920 -10.9735 -10.9735 -10.8302 -10.8302 -10.8301 -10.8301 -10.7054 -10.7054 -10.7051 -10.7051 0.7343 0.7343 2.0014 2.0014 2.0016 2.0016 3.1833 3.1833 3.1858 3.1858 3.2103 3.2103 5.8145 5.8145 6.2411 6.2411 6.3497 6.3497 7.7608 7.7608 k = 0.0735 0.0425 0.0300 ( 3843 PWs) bands (ev): -27.3670 -27.3670 -27.3371 -27.3371 -11.0915 -11.0915 -10.9742 -10.9742 -10.8297 -10.8297 -10.8295 -10.8295 -10.7062 -10.7062 -10.7057 -10.7057 0.7478 0.7478 2.0013 2.0013 2.0016 2.0016 3.1827 3.1827 3.1866 3.1866 3.2099 3.2099 5.7847 5.7847 6.2072 6.2072 6.3576 6.3576 7.8464 7.8464 k = 0.0882 0.0509 0.0360 ( 3852 PWs) bands (ev): -27.3668 -27.3668 -27.3373 -27.3373 -11.0908 -11.0908 -10.9750 -10.9750 -10.8291 -10.8291 -10.8288 -10.8288 -10.7072 -10.7072 -10.7065 -10.7065 0.7641 0.7641 2.0012 2.0012 2.0016 2.0016 3.1820 3.1820 3.1876 3.1876 3.2094 3.2094 5.7437 5.7437 6.1787 6.1787 6.3672 6.3672 7.9415 7.9415 k = 0.1029 0.0594 0.0420 ( 3852 PWs) bands (ev): -27.3666 -27.3666 -27.3375 -27.3375 -11.0901 -11.0901 -10.9760 -10.9760 -10.8283 -10.8283 -10.8280 -10.8280 -10.7084 -10.7084 -10.7074 -10.7074 0.7834 0.7834 2.0010 2.0010 2.0016 2.0016 3.1812 3.1812 3.1888 3.1888 3.2088 3.2088 5.6912 5.6912 6.1580 6.1580 6.3782 6.3782 8.0432 8.0432 k = 0.1176 0.0679 0.0480 ( 3864 PWs) bands (ev): -27.3663 -27.3663 -27.3378 -27.3378 -11.0892 -11.0892 -10.9771 -10.9771 -10.8275 -10.8275 -10.8271 -10.8271 -10.7097 -10.7097 -10.7085 -10.7085 0.8054 0.8054 2.0009 2.0009 2.0015 2.0015 3.1803 3.1803 3.1901 3.1901 3.2082 3.2082 5.6287 5.6287 6.1453 6.1453 6.3908 6.3908 8.1483 8.1483 k = 0.1324 0.0764 0.0540 ( 3855 PWs) bands (ev): -27.3660 -27.3660 -27.3381 -27.3381 -11.0883 -11.0883 -10.9784 -10.9784 -10.8265 -10.8265 -10.8260 -10.8260 -10.7112 -10.7112 -10.7096 -10.7096 0.8301 0.8301 2.0008 2.0008 2.0015 2.0015 3.1793 3.1793 3.1915 3.1915 3.2075 3.2075 5.5583 5.5583 6.1395 6.1395 6.4048 6.4048 8.2477 8.2477 k = 0.1471 0.0849 0.0600 ( 3849 PWs) bands (ev): -27.3657 -27.3657 -27.3383 -27.3383 -11.0872 -11.0872 -10.9798 -10.9798 -10.8255 -10.8255 -10.8248 -10.8248 -10.7129 -10.7129 -10.7110 -10.7110 0.8574 0.8574 2.0006 2.0006 2.0015 2.0015 3.1783 3.1783 3.1931 3.1931 3.2068 3.2068 5.4823 5.4823 6.1392 6.1392 6.4201 6.4201 8.2707 8.2710 k = 0.1618 0.0934 0.0660 ( 3861 PWs) bands (ev): -27.3654 -27.3654 -27.3387 -27.3387 -11.0860 -11.0860 -10.9813 -10.9813 -10.8243 -10.8243 -10.8235 -10.8235 -10.7147 -10.7147 -10.7124 -10.7124 0.8871 0.8871 2.0006 2.0006 2.0015 2.0015 3.1772 3.1772 3.1948 3.1948 3.2061 3.2061 5.4025 5.4025 6.1431 6.1431 6.4365 6.4365 8.2672 8.2678 k = 0.1765 0.1019 0.0720 ( 3849 PWs) bands (ev): -27.3650 -27.3650 -27.3390 -27.3390 -11.0847 -11.0847 -10.9830 -10.9830 -10.8231 -10.8231 -10.8221 -10.8221 -10.7166 -10.7166 -10.7140 -10.7140 0.9193 0.9193 2.0005 2.0005 2.0015 2.0015 3.1760 3.1760 3.1966 3.1966 3.2053 3.2053 5.3202 5.3202 6.1501 6.1501 6.4540 6.4540 8.2619 8.2643 k = 0.1912 0.1104 0.0780 ( 3855 PWs) bands (ev): -27.3647 -27.3647 -27.3394 -27.3394 -11.0833 -11.0833 -10.9847 -10.9847 -10.8217 -10.8217 -10.8205 -10.8205 -10.7187 -10.7187 -10.7157 -10.7157 0.9536 0.9536 2.0005 2.0005 2.0015 2.0015 3.1748 3.1748 3.1985 3.1985 3.2045 3.2045 5.2365 5.2365 6.1595 6.1595 6.4724 6.4724 8.2570 8.2570 k = 0.2059 0.1189 0.0841 ( 3855 PWs) bands (ev): -27.3642 -27.3642 -27.3398 -27.3398 -11.0818 -11.0818 -10.9866 -10.9866 -10.8203 -10.8203 -10.8189 -10.8189 -10.7209 -10.7209 -10.7175 -10.7175 0.9899 0.9899 2.0006 2.0006 2.0015 2.0015 3.1737 3.1737 3.2005 3.2005 3.2038 3.2038 5.1521 5.1521 6.1707 6.1707 6.4915 6.4915 8.2528 8.2528 k = 0.2206 0.1274 0.0901 ( 3867 PWs) bands (ev): -27.3638 -27.3638 -27.3402 -27.3402 -11.0803 -11.0803 -10.9886 -10.9886 -10.8187 -10.8187 -10.8172 -10.8172 -10.7232 -10.7232 -10.7194 -10.7194 1.0282 1.0282 2.0007 2.0007 2.0015 2.0015 3.1725 3.1725 3.2025 3.2025 3.2030 3.2030 5.0676 5.0676 6.1833 6.1833 6.5112 6.5112 8.2493 8.2493 k = 0.2353 0.1358 0.0961 ( 3873 PWs) bands (ev): -27.3634 -27.3634 -27.3407 -27.3407 -11.0786 -11.0786 -10.9907 -10.9907 -10.8171 -10.8171 -10.8153 -10.8153 -10.7255 -10.7255 -10.7214 -10.7214 1.0680 1.0680 2.0010 2.0010 2.0015 2.0015 3.1714 3.1714 3.2023 3.2023 3.2046 3.2046 4.9835 4.9835 6.1968 6.1968 6.5313 6.5313 8.2467 8.2467 k = 0.2500 0.1443 0.1021 ( 3867 PWs) bands (ev): -27.3629 -27.3629 -27.3412 -27.3412 -11.0768 -11.0768 -10.9928 -10.9928 -10.8154 -10.8154 -10.8134 -10.8134 -10.7280 -10.7280 -10.7235 -10.7235 1.1093 1.1093 2.0014 2.0014 2.0015 2.0015 3.1703 3.1703 3.2016 3.2016 3.2068 3.2068 4.9001 4.9001 6.2110 6.2110 6.5517 6.5517 8.2450 8.2450 k = 0.2647 0.1528 0.1081 ( 3870 PWs) bands (ev): -27.3623 -27.3623 -27.3417 -27.3417 -11.0750 -11.0750 -10.9951 -10.9951 -10.8136 -10.8136 -10.8114 -10.8114 -10.7306 -10.7306 -10.7258 -10.7258 1.1517 1.1517 2.0014 2.0014 2.0020 2.0020 3.1693 3.1693 3.2010 3.2010 3.2089 3.2089 4.8177 4.8177 6.2256 6.2256 6.5721 6.5721 8.2444 8.2445 k = 0.2794 0.1613 0.1141 ( 3882 PWs) bands (ev): -27.3618 -27.3618 -27.3422 -27.3422 -11.0731 -11.0731 -10.9974 -10.9974 -10.8117 -10.8117 -10.8092 -10.8092 -10.7332 -10.7332 -10.7281 -10.7281 1.1950 1.1950 2.0014 2.0014 2.0027 2.0027 3.1683 3.1683 3.2004 3.2004 3.2111 3.2111 4.7366 4.7366 6.2404 6.2404 6.5924 6.5924 8.2450 8.2450 k = 0.2941 0.1698 0.1201 ( 3870 PWs) bands (ev): -27.3612 -27.3612 -27.3428 -27.3428 -11.0711 -11.0711 -10.9998 -10.9998 -10.8098 -10.8098 -10.8070 -10.8070 -10.7359 -10.7359 -10.7304 -10.7304 1.2388 1.2388 2.0014 2.0014 2.0037 2.0037 3.1675 3.1675 3.1999 3.1999 3.2132 3.2132 4.6572 4.6572 6.2551 6.2551 6.6124 6.6124 8.2467 8.2467 k = 0.3088 0.1783 0.1261 ( 3879 PWs) bands (ev): -27.3606 -27.3606 -27.3434 -27.3434 -11.0690 -11.0690 -11.0022 -11.0022 -10.8078 -10.8078 -10.8047 -10.8047 -10.7386 -10.7386 -10.7329 -10.7329 1.2827 1.2827 2.0014 2.0014 2.0050 2.0050 3.1667 3.1667 3.1994 3.1994 3.2153 3.2153 4.5798 4.5798 6.2696 6.2696 6.6319 6.6319 8.2497 8.2497 k = 0.3235 0.1868 0.1321 ( 3873 PWs) bands (ev): -27.3600 -27.3600 -27.3440 -27.3440 -11.0669 -11.0669 -11.0047 -11.0047 -10.8057 -10.8057 -10.8023 -10.8023 -10.7414 -10.7414 -10.7354 -10.7354 1.3264 1.3264 2.0014 2.0014 2.0065 2.0065 3.1661 3.1661 3.1991 3.1991 3.2173 3.2173 4.5048 4.5048 6.2837 6.2837 6.6506 6.6506 8.2539 8.2539 k = 0.3382 0.1953 0.1381 ( 3873 PWs) bands (ev): -27.3594 -27.3594 -27.3446 -27.3446 -11.0647 -11.0647 -11.0073 -11.0073 -10.8035 -10.8035 -10.7999 -10.7999 -10.7442 -10.7442 -10.7380 -10.7380 1.3693 1.3693 2.0014 2.0014 2.0084 2.0084 3.1656 3.1656 3.1989 3.1989 3.2193 3.2193 4.4325 4.4325 6.2972 6.2972 6.6686 6.6686 8.2593 8.2593 k = 0.3529 0.2038 0.1441 ( 3873 PWs) bands (ev): -27.3587 -27.3587 -27.3452 -27.3452 -11.0624 -11.0624 -11.0099 -11.0099 -10.8013 -10.8013 -10.7974 -10.7974 -10.7470 -10.7470 -10.7407 -10.7407 1.4110 1.4110 2.0014 2.0014 2.0107 2.0107 3.1651 3.1651 3.1988 3.1988 3.2211 3.2211 4.3633 4.3633 6.3099 6.3099 6.6855 6.6855 8.2656 8.2656 k = 0.3676 0.2123 0.1501 ( 3870 PWs) bands (ev): -27.3581 -27.3581 -27.3458 -27.3458 -11.0601 -11.0601 -11.0125 -11.0125 -10.7990 -10.7990 -10.7948 -10.7948 -10.7499 -10.7499 -10.7434 -10.7434 1.4510 1.4510 2.0014 2.0014 2.0133 2.0133 3.1648 3.1648 3.1988 3.1988 3.2229 3.2229 4.2978 4.2978 6.3218 6.3218 6.7012 6.7012 8.2728 8.2728 k = 0.3824 0.2208 0.1561 ( 3870 PWs) bands (ev): -27.3574 -27.3574 -27.3464 -27.3464 -11.0577 -11.0577 -11.0152 -11.0152 -10.7967 -10.7967 -10.7921 -10.7921 -10.7528 -10.7528 -10.7462 -10.7462 1.4886 1.4886 2.0014 2.0014 2.0164 2.0164 3.1647 3.1647 3.1989 3.1989 3.2245 3.2245 4.2366 4.2366 6.3328 6.3328 6.7156 6.7156 8.2806 8.2806 k = 0.3971 0.2292 0.1621 ( 3870 PWs) bands (ev): -27.3568 -27.3568 -27.3471 -27.3471 -11.0553 -11.0553 -11.0179 -11.0179 -10.7942 -10.7942 -10.7894 -10.7894 -10.7557 -10.7557 -10.7490 -10.7490 1.5233 1.5233 2.0013 2.0013 2.0198 2.0198 3.1646 3.1646 3.1992 3.1992 3.2259 3.2259 4.1802 4.1802 6.3426 6.3426 6.7286 6.7286 8.2887 8.2888 k = 0.4118 0.2377 0.1681 ( 3861 PWs) bands (ev): -27.3561 -27.3561 -27.3477 -27.3477 -11.0528 -11.0528 -11.0206 -11.0206 -10.7918 -10.7918 -10.7866 -10.7866 -10.7586 -10.7586 -10.7519 -10.7519 1.5546 1.5546 2.0013 2.0013 2.0234 2.0234 3.1645 3.1645 3.1995 3.1995 3.2272 3.2272 4.1292 4.1292 6.3513 6.3513 6.7400 6.7400 8.2969 8.2969 k = 0.4265 0.2462 0.1741 ( 3861 PWs) bands (ev): -27.3554 -27.3554 -27.3484 -27.3484 -11.0503 -11.0503 -11.0233 -11.0233 -10.7893 -10.7893 -10.7839 -10.7839 -10.7614 -10.7614 -10.7548 -10.7548 1.5819 1.5819 2.0013 2.0013 2.0272 2.0272 3.1646 3.1646 3.1999 3.1999 3.2283 3.2283 4.0844 4.0844 6.3588 6.3588 6.7498 6.7498 8.3047 8.3047 k = 0.4412 0.2547 0.1801 ( 3858 PWs) bands (ev): -27.3547 -27.3547 -27.3491 -27.3491 -11.0477 -11.0477 -11.0260 -11.0260 -10.7868 -10.7868 -10.7810 -10.7810 -10.7642 -10.7642 -10.7576 -10.7576 1.6047 1.6047 2.0013 2.0013 2.0308 2.0308 3.1647 3.1647 3.2004 3.2004 3.2293 3.2293 4.0465 4.0465 6.3650 6.3650 6.7580 6.7580 8.3117 8.3117 k = 0.4559 0.2632 0.1861 ( 3861 PWs) bands (ev): -27.3540 -27.3540 -27.3498 -27.3498 -11.0452 -11.0452 -11.0287 -11.0287 -10.7842 -10.7842 -10.7782 -10.7782 -10.7670 -10.7670 -10.7605 -10.7605 1.6228 1.6228 2.0013 2.0013 2.0341 2.0341 3.1647 3.1647 3.2009 3.2009 3.2300 3.2300 4.0161 4.0161 6.3699 6.3699 6.7644 6.7644 8.3177 8.3177 k = 0.4706 0.2717 0.1921 ( 3858 PWs) bands (ev): -27.3533 -27.3533 -27.3505 -27.3505 -11.0426 -11.0426 -11.0314 -11.0314 -10.7817 -10.7817 -10.7753 -10.7753 -10.7697 -10.7697 -10.7635 -10.7635 1.6359 1.6359 2.0013 2.0013 2.0368 2.0368 3.1648 3.1648 3.2013 3.2013 3.2305 3.2305 3.9940 3.9940 6.3734 6.3734 6.7689 6.7689 8.3222 8.3223 k = 0.4853 0.2802 0.1981 ( 3852 PWs) bands (ev): -27.3526 -27.3526 -27.3512 -27.3512 -11.0401 -11.0401 -11.0339 -11.0339 -10.7793 -10.7793 -10.7725 -10.7725 -10.7722 -10.7722 -10.7663 -10.7663 1.6438 1.6438 2.0013 2.0013 2.0385 2.0385 3.1649 3.1649 3.2015 3.2015 3.2308 3.2308 3.9804 3.9804 6.3755 6.3755 6.7717 6.7717 8.3251 8.3251 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0386 -11.0386 -11.0354 -11.0354 -10.7780 -10.7780 -10.7735 -10.7735 -10.7703 -10.7703 -10.7685 -10.7685 1.6464 1.6464 2.0013 2.0013 2.0391 2.0391 3.1649 3.1649 3.2016 3.2016 3.2309 3.2309 3.9759 3.9759 6.3762 6.3762 6.7726 6.7726 8.3260 8.3261 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0386 -11.0386 -11.0354 -11.0354 -10.7780 -10.7780 -10.7735 -10.7735 -10.7703 -10.7703 -10.7685 -10.7685 1.6464 1.6464 2.0013 2.0013 2.0391 2.0391 3.1649 3.1649 3.2016 3.2016 3.2309 3.2309 3.9759 3.9759 6.3762 6.3762 6.7726 6.7726 8.3260 8.3260 k = 0.5052 0.2736 0.2126 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0387 -11.0387 -11.0355 -11.0355 -10.7789 -10.7789 -10.7753 -10.7753 -10.7685 -10.7685 -10.7676 -10.7676 1.6474 1.6474 2.0013 2.0013 2.0390 2.0390 3.1649 3.1649 3.2013 3.2013 3.2305 3.2305 3.9785 3.9785 6.3724 6.3724 6.7679 6.7679 8.2810 8.2810 k = 0.5104 0.2586 0.2211 ( 3853 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0389 -11.0389 -11.0357 -11.0357 -10.7809 -10.7809 -10.7779 -10.7779 -10.7656 -10.7656 -10.7654 -10.7654 1.6503 1.6503 2.0011 2.0011 2.0388 2.0388 3.1647 3.1647 3.2003 3.2003 3.2292 3.2292 3.9861 3.9861 6.3608 6.3608 6.7544 6.7544 8.1969 8.1969 k = 0.5156 0.2436 0.2296 ( 3851 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0392 -11.0392 -11.0361 -11.0361 -10.7833 -10.7833 -10.7807 -10.7807 -10.7629 -10.7629 -10.7624 -10.7624 1.6551 1.6551 2.0009 2.0009 2.0384 2.0384 3.1645 3.1645 3.1985 3.1985 3.2272 3.2272 3.9987 3.9987 6.3406 6.3406 6.7343 6.7343 8.1091 8.1091 k = 0.5208 0.2285 0.2381 ( 3859 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0396 -11.0396 -11.0365 -11.0365 -10.7858 -10.7858 -10.7833 -10.7833 -10.7601 -10.7601 -10.7592 -10.7592 1.6617 1.6617 2.0006 2.0006 2.0378 2.0378 3.1641 3.1641 3.1960 3.1960 3.2250 3.2250 4.0160 4.0160 6.3109 6.3109 6.7105 6.7105 8.0216 8.0216 k = 0.5260 0.2135 0.2467 ( 3865 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0402 -11.0402 -11.0371 -11.0371 -10.7885 -10.7885 -10.7857 -10.7857 -10.7573 -10.7573 -10.7560 -10.7560 1.6701 1.6701 2.0001 2.0001 2.0371 2.0371 3.1635 3.1635 3.1925 3.1925 3.2227 3.2227 4.0378 4.0378 6.2706 6.2706 6.6859 6.6859 7.9355 7.9355 k = 0.5312 0.1985 0.2552 ( 3873 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0408 -11.0408 -11.0379 -11.0379 -10.7912 -10.7912 -10.7879 -10.7879 -10.7544 -10.7544 -10.7527 -10.7527 1.6803 1.6803 1.9996 1.9996 2.0364 2.0364 3.1625 3.1625 3.1883 3.1883 3.2206 3.2206 4.0638 4.0638 6.2198 6.2198 6.6628 6.6628 7.8513 7.8513 k = 0.5365 0.1834 0.2637 ( 3879 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0416 -11.0416 -11.0387 -11.0387 -10.7939 -10.7939 -10.7899 -10.7899 -10.7516 -10.7516 -10.7494 -10.7494 1.6921 1.6921 1.9990 1.9990 2.0355 2.0355 3.1610 3.1610 3.1836 3.1836 3.2189 3.2189 4.0937 4.0937 6.1592 6.1592 6.6423 6.6423 7.7694 7.7694 k = 0.5417 0.1684 0.2722 ( 3883 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0425 -11.0425 -11.0396 -11.0396 -10.7967 -10.7967 -10.7917 -10.7917 -10.7487 -10.7487 -10.7461 -10.7461 1.7055 1.7055 1.9982 1.9982 2.0346 2.0346 3.1587 3.1587 3.1789 3.1789 3.2176 3.2176 4.1272 4.1272 6.0902 6.0902 6.6248 6.6248 7.6900 7.6900 k = 0.5469 0.1534 0.2807 ( 3886 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0434 -11.0434 -11.0406 -11.0406 -10.7994 -10.7994 -10.7932 -10.7932 -10.7460 -10.7460 -10.7429 -10.7429 1.7203 1.7203 1.9974 1.9974 2.0337 2.0337 3.1552 3.1552 3.1747 3.1747 3.2167 3.2167 4.1639 4.1639 6.0145 6.0145 6.6098 6.6098 7.6134 7.6134 k = 0.5521 0.1383 0.2892 ( 3895 PWs) bands (ev): -27.3521 -27.3521 -27.3517 -27.3517 -11.0444 -11.0444 -11.0416 -11.0416 -10.8021 -10.8021 -10.7946 -10.7946 -10.7432 -10.7432 -10.7398 -10.7398 1.7364 1.7364 1.9964 1.9964 2.0329 2.0329 3.1505 3.1505 3.1713 3.1713 3.2162 3.2162 4.2037 4.2037 5.9340 5.9340 6.5969 6.5969 7.5398 7.5398 k = 0.5573 0.1233 0.2977 ( 3901 PWs) bands (ev): -27.3522 -27.3522 -27.3517 -27.3517 -11.0455 -11.0455 -11.0427 -11.0427 -10.8047 -10.8047 -10.7958 -10.7958 -10.7405 -10.7405 -10.7367 -10.7367 1.7537 1.7537 1.9953 1.9953 2.0321 2.0321 3.1448 3.1448 3.1685 3.1685 3.2160 3.2160 4.2460 4.2460 5.8502 5.8502 6.5855 6.5855 7.4693 7.4693 k = 0.5625 0.1083 0.3062 ( 3896 PWs) bands (ev): -27.3522 -27.3522 -27.3516 -27.3516 -11.0466 -11.0466 -11.0438 -11.0438 -10.8073 -10.8073 -10.7967 -10.7967 -10.7379 -10.7379 -10.7338 -10.7338 1.7718 1.7718 1.9942 1.9942 2.0314 2.0314 3.1387 3.1387 3.1661 3.1661 3.2162 3.2162 4.2907 4.2907 5.7646 5.7646 6.5753 6.5753 7.4021 7.4021 k = 0.5677 0.0932 0.3147 ( 3902 PWs) bands (ev): -27.3523 -27.3523 -27.3516 -27.3516 -11.0477 -11.0477 -11.0450 -11.0450 -10.8098 -10.8098 -10.7975 -10.7975 -10.7353 -10.7353 -10.7310 -10.7310 1.7906 1.7906 1.9929 1.9929 2.0309 2.0309 3.1325 3.1325 3.1639 3.1639 3.2167 3.2167 4.3374 4.3374 5.6783 5.6783 6.5660 6.5660 7.3384 7.3384 k = 0.5729 0.0782 0.3232 ( 3902 PWs) bands (ev): -27.3524 -27.3524 -27.3515 -27.3515 -11.0489 -11.0489 -11.0461 -11.0461 -10.8123 -10.8123 -10.7981 -10.7981 -10.7328 -10.7328 -10.7284 -10.7284 1.8099 1.8099 1.9916 1.9916 2.0306 2.0306 3.1264 3.1264 3.1617 3.1617 3.2176 3.2176 4.3855 4.3855 5.5925 5.5925 6.5572 6.5572 7.2783 7.2783 k = 0.5781 0.0631 0.3317 ( 3902 PWs) bands (ev): -27.3525 -27.3525 -27.3513 -27.3513 -11.0500 -11.0500 -11.0473 -11.0473 -10.8147 -10.8147 -10.7985 -10.7985 -10.7304 -10.7304 -10.7259 -10.7259 1.8293 1.8293 1.9902 1.9902 2.0306 2.0306 3.1205 3.1205 3.1594 3.1594 3.2187 3.2187 4.4347 4.4347 5.5084 5.5084 6.5488 6.5488 7.2219 7.2219 k = 0.5833 0.0481 0.3402 ( 3906 PWs) bands (ev): -27.3526 -27.3526 -27.3512 -27.3512 -11.0512 -11.0512 -11.0484 -11.0484 -10.8170 -10.8170 -10.7988 -10.7988 -10.7280 -10.7280 -10.7237 -10.7237 1.8485 1.8485 1.9888 1.9888 2.0310 2.0310 3.1151 3.1151 3.1571 3.1571 3.2201 3.2201 4.4841 4.4841 5.4272 5.4272 6.5407 6.5407 7.1692 7.1692 k = 0.5885 0.0331 0.3487 ( 3901 PWs) bands (ev): -27.3527 -27.3527 -27.3511 -27.3511 -11.0523 -11.0523 -11.0494 -11.0494 -10.8192 -10.8192 -10.7989 -10.7989 -10.7257 -10.7257 -10.7217 -10.7217 1.8671 1.8671 1.9874 1.9874 2.0317 2.0317 3.1101 3.1101 3.1547 3.1547 3.2217 3.2217 4.5326 4.5326 5.3504 5.3504 6.5328 6.5328 7.1203 7.1203 k = 0.5938 0.0180 0.3572 ( 3893 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0534 -11.0534 -11.0504 -11.0504 -10.8213 -10.8213 -10.7988 -10.7988 -10.7235 -10.7235 -10.7198 -10.7198 1.8848 1.8848 1.9859 1.9859 2.0330 2.0330 3.1056 3.1056 3.1523 3.1523 3.2236 3.2236 4.5786 4.5786 5.2802 5.2802 6.5251 6.5251 7.0753 7.0753 k = 0.5990 0.0030 0.3657 ( 3893 PWs) bands (ev): -27.3530 -27.3530 -27.3508 -27.3508 -11.0545 -11.0545 -11.0513 -11.0513 -10.8234 -10.8234 -10.7986 -10.7986 -10.7213 -10.7213 -10.7183 -10.7183 1.9011 1.9011 1.9845 1.9845 2.0347 2.0347 3.1017 3.1017 3.1499 3.1499 3.2256 3.2256 4.6194 4.6194 5.2197 5.2197 6.5174 6.5174 7.0343 7.0343 k = 0.6042-0.0120 0.3742 ( 3887 PWs) bands (ev): -27.3531 -27.3531 -27.3506 -27.3506 -11.0556 -11.0556 -11.0521 -11.0521 -10.8254 -10.8254 -10.7983 -10.7983 -10.7193 -10.7193 -10.7169 -10.7169 1.9155 1.9155 1.9831 1.9831 2.0370 2.0370 3.0985 3.0985 3.1476 3.1476 3.2278 3.2278 4.6512 4.6512 5.1730 5.1730 6.5097 6.5097 6.9971 6.9971 k = 0.6094-0.0271 0.3827 ( 3893 PWs) bands (ev): -27.3533 -27.3533 -27.3504 -27.3504 -11.0567 -11.0567 -11.0526 -11.0526 -10.8272 -10.8272 -10.7979 -10.7979 -10.7174 -10.7174 -10.7158 -10.7158 1.9279 1.9279 1.9819 1.9819 2.0397 2.0397 3.0959 3.0959 3.1453 3.1453 3.2302 3.2302 4.6689 4.6689 5.1456 5.1456 6.5021 6.5021 6.9637 6.9637 k = 0.6146-0.0421 0.3912 ( 3887 PWs) bands (ev): -27.3535 -27.3535 -27.3502 -27.3502 -11.0578 -11.0578 -11.0530 -11.0530 -10.8290 -10.8290 -10.7973 -10.7973 -10.7159 -10.7159 -10.7146 -10.7146 1.9378 1.9378 1.9808 1.9808 2.0426 2.0426 3.0940 3.0940 3.1431 3.1431 3.2326 3.2326 4.6688 4.6688 5.1415 5.1415 6.4946 6.4946 6.9343 6.9343 k = 0.6198-0.0571 0.3997 ( 3883 PWs) bands (ev): -27.3537 -27.3537 -27.3500 -27.3500 -11.0589 -11.0589 -11.0532 -11.0532 -10.8307 -10.8307 -10.7967 -10.7967 -10.7150 -10.7150 -10.7132 -10.7132 1.9454 1.9454 1.9799 1.9799 2.0452 2.0452 3.0928 3.0928 3.1411 3.1411 3.2352 3.2352 4.6518 4.6518 5.1601 5.1601 6.4871 6.4871 6.9086 6.9086 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.6161-0.0670 0.4228 ( 3886 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8322 -10.8322 -10.7960 -10.7960 -10.7147 -10.7147 -10.7115 -10.7115 1.9510 1.9510 1.9794 1.9794 2.0469 2.0469 3.0919 3.0919 3.1398 3.1398 3.2375 3.2375 4.6254 4.6254 5.1972 5.1972 6.4581 6.4581 6.9062 6.9062 k = 0.6071-0.0619 0.4374 ( 3891 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8319 -10.8319 -10.7964 -10.7964 -10.7147 -10.7147 -10.7115 -10.7115 1.9520 1.9520 1.9794 1.9794 2.0469 2.0469 3.0906 3.0906 3.1413 3.1413 3.2365 3.2365 4.6320 4.6320 5.1991 5.1991 6.4029 6.4029 6.9553 6.9553 k = 0.5982-0.0567 0.4520 ( 3889 PWs) bands (ev): -27.3538 -27.3538 -27.3499 -27.3499 -11.0600 -11.0600 -11.0534 -11.0534 -10.8314 -10.8314 -10.7971 -10.7971 -10.7146 -10.7146 -10.7113 -10.7113 1.9536 1.9536 1.9794 1.9794 2.0469 2.0469 3.0887 3.0887 3.1437 3.1437 3.2349 3.2349 4.6429 4.6429 5.2020 5.2020 6.3294 6.3294 7.0188 7.0188 k = 0.5893-0.0515 0.4666 ( 3889 PWs) bands (ev): -27.3537 -27.3537 -27.3500 -27.3500 -11.0600 -11.0600 -11.0535 -11.0535 -10.8307 -10.8307 -10.7980 -10.7980 -10.7145 -10.7145 -10.7112 -10.7112 1.9558 1.9558 1.9794 1.9794 2.0469 2.0469 3.0862 3.0862 3.1468 3.1468 3.2327 3.2327 4.6580 4.6580 5.2058 5.2058 6.2470 6.2470 7.0871 7.0871 k = 0.5804-0.0464 0.4811 ( 3883 PWs) bands (ev): -27.3536 -27.3536 -27.3500 -27.3500 -11.0600 -11.0600 -11.0536 -11.0536 -10.8298 -10.8298 -10.7991 -10.7991 -10.7144 -10.7144 -10.7110 -10.7110 1.9585 1.9585 1.9794 1.9794 2.0469 2.0469 3.0836 3.0836 3.1503 3.1503 3.2299 3.2299 4.6771 4.6771 5.2103 5.2103 6.1611 6.1611 7.1552 7.1552 k = 0.5714-0.0412 0.4957 ( 3883 PWs) bands (ev): -27.3535 -27.3535 -27.3502 -27.3502 -11.0600 -11.0600 -11.0538 -11.0538 -10.8288 -10.8288 -10.8004 -10.8004 -10.7142 -10.7142 -10.7108 -10.7108 1.9614 1.9614 1.9794 1.9794 2.0471 2.0471 3.0808 3.0808 3.1541 3.1541 3.2266 3.2266 4.7001 4.7001 5.2148 5.2148 6.0747 6.0747 7.2203 7.2203 k = 0.5625-0.0361 0.5103 ( 3881 PWs) bands (ev): -27.3534 -27.3534 -27.3503 -27.3503 -11.0600 -11.0600 -11.0540 -11.0540 -10.8276 -10.8276 -10.8018 -10.8018 -10.7141 -10.7141 -10.7106 -10.7106 1.9646 1.9646 1.9794 1.9794 2.0473 2.0473 3.0781 3.0781 3.1582 3.1582 3.2230 3.2230 4.7267 4.7267 5.2187 5.2187 5.9903 5.9903 7.2805 7.2805 k = 0.5536-0.0309 0.5249 ( 3888 PWs) bands (ev): -27.3532 -27.3532 -27.3505 -27.3505 -11.0599 -11.0599 -11.0542 -11.0542 -10.8262 -10.8262 -10.8035 -10.8035 -10.7139 -10.7139 -10.7105 -10.7105 1.9678 1.9678 1.9794 1.9794 2.0478 2.0478 3.0755 3.0755 3.1625 3.1625 3.2190 3.2190 4.7566 4.7566 5.2209 5.2209 5.9100 5.9100 7.3345 7.3345 k = 0.5446-0.0258 0.5395 ( 3887 PWs) bands (ev): -27.3530 -27.3530 -27.3507 -27.3507 -11.0598 -11.0598 -11.0544 -11.0544 -10.8247 -10.8247 -10.8053 -10.8053 -10.7136 -10.7136 -10.7104 -10.7104 1.9708 1.9708 1.9794 1.9794 2.0484 2.0484 3.0731 3.0731 3.1669 3.1669 3.2147 3.2147 4.7892 4.7892 5.2202 5.2202 5.8364 5.8364 7.3812 7.3812 k = 0.5357-0.0206 0.5541 ( 3887 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0597 -11.0597 -11.0547 -11.0547 -10.8231 -10.8231 -10.8071 -10.8071 -10.7134 -10.7134 -10.7103 -10.7103 1.9734 1.9734 1.9795 1.9795 2.0492 2.0492 3.0710 3.0710 3.1713 3.1713 3.2102 3.2102 4.8238 4.8238 5.2148 5.2148 5.7724 5.7724 7.4198 7.4198 k = 0.5268-0.0155 0.5686 ( 3881 PWs) bands (ev): -27.3526 -27.3526 -27.3511 -27.3511 -11.0595 -11.0595 -11.0549 -11.0549 -10.8213 -10.8213 -10.8091 -10.8091 -10.7131 -10.7131 -10.7104 -10.7104 1.9756 1.9756 1.9796 1.9796 2.0501 2.0501 3.0693 3.0693 3.1757 3.1757 3.2057 3.2057 4.8591 4.8591 5.2033 5.2033 5.7209 5.7209 7.4497 7.4497 k = 0.5179-0.0103 0.5832 ( 3868 PWs) bands (ev): -27.3523 -27.3523 -27.3513 -27.3513 -11.0594 -11.0594 -11.0551 -11.0551 -10.8194 -10.8194 -10.8111 -10.8111 -10.7128 -10.7128 -10.7104 -10.7104 1.9771 1.9771 1.9797 1.9797 2.0509 2.0509 3.0680 3.0680 3.1801 3.1801 3.2013 3.2013 4.8928 4.8928 5.1862 5.1862 5.6844 5.6844 7.4709 7.4709 k = 0.5089-0.0052 0.5978 ( 3878 PWs) bands (ev): -27.3521 -27.3521 -27.3515 -27.3515 -11.0593 -11.0593 -11.0553 -11.0553 -10.8176 -10.8176 -10.8130 -10.8130 -10.7126 -10.7126 -10.7106 -10.7106 1.9780 1.9780 1.9798 1.9798 2.0516 2.0516 3.0672 3.0672 3.1839 3.1839 3.1973 3.1973 4.9198 4.9198 5.1679 5.1679 5.6635 5.6635 7.4832 7.4832 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0592 -11.0592 -11.0554 -11.0554 -10.8163 -10.8163 -10.8144 -10.8144 -10.7124 -10.7124 -10.7106 -10.7106 1.9783 1.9783 1.9799 1.9799 2.0519 2.0519 3.0669 3.0669 3.1858 3.1858 3.1953 3.1953 4.9312 4.9312 5.1589 5.1589 5.6571 5.6571 7.4872 7.4872 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0592 -11.0592 -11.0554 -11.0554 -10.8163 -10.8163 -10.8144 -10.8144 -10.7124 -10.7124 -10.7106 -10.7106 1.9783 1.9783 1.9799 1.9799 2.0519 2.0519 3.0669 3.0669 3.1858 3.1858 3.1953 3.1953 4.9312 4.9312 5.1589 5.1589 5.6571 5.6571 7.4872 7.4872 k = 0.5000 0.0103 0.5978 ( 3876 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0591 -11.0591 -11.0554 -11.0554 -10.8162 -10.8162 -10.8143 -10.8143 -10.7125 -10.7125 -10.7107 -10.7107 1.9777 1.9777 1.9799 1.9799 2.0513 2.0513 3.0673 3.0673 3.1857 3.1857 3.1955 3.1955 4.9294 4.9294 5.1554 5.1554 5.6667 5.6667 7.4859 7.4859 k = 0.5000 0.0206 0.5832 ( 3874 PWs) bands (ev): -27.3518 -27.3518 -27.3518 -27.3518 -11.0589 -11.0589 -11.0552 -11.0552 -10.8161 -10.8161 -10.8142 -10.8142 -10.7128 -10.7128 -10.7110 -10.7110 1.9755 1.9755 1.9800 1.9800 2.0494 2.0494 3.0682 3.0682 3.1852 3.1852 3.1960 3.1960 4.9227 4.9227 5.1478 5.1478 5.6940 5.6940 7.4820 7.4820 k = 0.5000 0.0309 0.5686 ( 3886 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0586 -11.0586 -11.0549 -11.0549 -10.8158 -10.8158 -10.8139 -10.8139 -10.7134 -10.7134 -10.7116 -10.7116 1.9717 1.9717 1.9804 1.9804 2.0466 2.0466 3.0697 3.0697 3.1844 3.1844 3.1968 3.1968 4.9078 4.9078 5.1432 5.1432 5.7351 5.7351 7.4759 7.4759 k = 0.5000 0.0412 0.5541 ( 3886 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0582 -11.0582 -11.0545 -11.0545 -10.8155 -10.8155 -10.8136 -10.8136 -10.7141 -10.7141 -10.7123 -10.7123 1.9658 1.9658 1.9809 1.9809 2.0433 2.0433 3.0718 3.0718 3.1835 3.1835 3.1978 3.1978 4.8819 4.8819 5.1480 5.1480 5.7860 5.7860 7.4679 7.4679 k = 0.5000 0.0515 0.5395 ( 3888 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0576 -11.0576 -11.0540 -11.0540 -10.8151 -10.8151 -10.8131 -10.8131 -10.7150 -10.7150 -10.7133 -10.7133 1.9577 1.9577 1.9816 1.9816 2.0399 2.0399 3.0745 3.0745 3.1826 3.1826 3.1988 3.1988 4.8455 4.8455 5.1647 5.1647 5.8434 5.8434 7.4586 7.4586 k = 0.5000 0.0619 0.5249 ( 3892 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0569 -11.0569 -11.0534 -11.0534 -10.8145 -10.8145 -10.8126 -10.8126 -10.7161 -10.7161 -10.7145 -10.7145 1.9472 1.9472 1.9825 1.9825 2.0368 2.0368 3.0778 3.0778 3.1816 3.1816 3.1999 3.1999 4.8011 4.8011 5.1925 5.1925 5.9051 5.9051 7.4486 7.4486 k = 0.5000 0.0722 0.5103 ( 3896 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0561 -11.0561 -11.0527 -11.0527 -10.8139 -10.8139 -10.8119 -10.8119 -10.7174 -10.7174 -10.7158 -10.7158 1.9345 1.9345 1.9834 1.9834 2.0343 2.0343 3.0816 3.0816 3.1806 3.1806 3.2010 3.2010 4.7516 4.7516 5.2297 5.2297 5.9692 5.9692 7.4387 7.4387 k = 0.5000 0.0825 0.4957 ( 3894 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0553 -11.0553 -11.0519 -11.0519 -10.8131 -10.8131 -10.8111 -10.8111 -10.7189 -10.7189 -10.7174 -10.7174 1.9197 1.9197 1.9845 1.9845 2.0324 2.0324 3.0859 3.0859 3.1797 3.1797 3.2022 3.2022 4.6993 4.6993 5.2747 5.2747 6.0346 6.0346 7.4297 7.4297 k = 0.5000 0.0928 0.4811 ( 3888 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0543 -11.0543 -11.0511 -11.0511 -10.8122 -10.8122 -10.8103 -10.8103 -10.7206 -10.7206 -10.7191 -10.7191 1.9031 1.9031 1.9857 1.9857 2.0310 2.0310 3.0907 3.0907 3.1788 3.1788 3.2033 3.2033 4.6456 4.6456 5.3264 5.3264 6.1001 6.1001 7.4226 7.4226 k = 0.5000 0.1031 0.4666 ( 3884 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0533 -11.0533 -11.0501 -11.0501 -10.8113 -10.8113 -10.8093 -10.8093 -10.7224 -10.7224 -10.7210 -10.7210 1.8853 1.8853 1.9869 1.9869 2.0302 2.0302 3.0960 3.0960 3.1780 3.1780 3.2045 3.2045 4.5914 4.5914 5.3837 5.3837 6.1648 6.1648 7.4181 7.4181 k = 0.5000 0.1134 0.4520 ( 3888 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0522 -11.0522 -11.0491 -11.0491 -10.8102 -10.8102 -10.8082 -10.8082 -10.7244 -10.7244 -10.7230 -10.7230 1.8665 1.8665 1.9882 1.9882 2.0297 2.0297 3.1017 3.1017 3.1772 3.1772 3.2056 3.2056 4.5375 4.5375 5.4460 5.4460 6.2277 6.2277 7.4175 7.4175 k = 0.5000 0.1237 0.4374 ( 3892 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0511 -11.0511 -11.0481 -11.0481 -10.8090 -10.8090 -10.8070 -10.8070 -10.7265 -10.7265 -10.7253 -10.7253 1.8471 1.8471 1.9894 1.9894 2.0296 2.0296 3.1078 3.1078 3.1765 3.1765 3.2067 3.2067 4.4843 4.4843 5.5126 5.5126 6.2879 6.2879 7.4217 7.4217 k = 0.5000 0.1340 0.4228 ( 3898 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0499 -11.0499 -11.0470 -11.0470 -10.8077 -10.8077 -10.8056 -10.8056 -10.7288 -10.7288 -10.7276 -10.7276 1.8274 1.8274 1.9907 1.9907 2.0297 2.0297 3.1142 3.1142 3.1760 3.1760 3.2079 3.2079 4.4323 4.4323 5.5827 5.5827 6.3445 6.3445 7.4317 7.4317 k = 0.5000 0.1443 0.4082 ( 3892 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0488 -11.0488 -11.0459 -11.0459 -10.8062 -10.8062 -10.8042 -10.8042 -10.7313 -10.7313 -10.7301 -10.7301 1.8078 1.8078 1.9920 1.9920 2.0300 2.0300 3.1210 3.1210 3.1756 3.1756 3.2090 3.2090 4.3818 4.3818 5.6557 5.6557 6.3968 6.3968 7.4486 7.4486 k = 0.5000 0.1546 0.3937 ( 3898 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0476 -11.0476 -11.0448 -11.0448 -10.8047 -10.8047 -10.8026 -10.8026 -10.7338 -10.7338 -10.7328 -10.7328 1.7885 1.7885 1.9932 1.9932 2.0306 2.0306 3.1279 3.1279 3.1754 3.1754 3.2102 3.2102 4.3331 4.3331 5.7308 5.7308 6.4441 6.4441 7.4732 7.4732 k = 0.5000 0.1650 0.3791 ( 3898 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0465 -11.0465 -11.0437 -11.0437 -10.8030 -10.8030 -10.8009 -10.8009 -10.7365 -10.7365 -10.7355 -10.7355 1.7698 1.7698 1.9944 1.9944 2.0312 2.0312 3.1348 3.1348 3.1754 3.1754 3.2114 3.2114 4.2863 4.2863 5.8071 5.8071 6.4863 6.4863 7.5061 7.5061 k = 0.5000 0.1753 0.3645 ( 3890 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0454 -11.0454 -11.0426 -11.0426 -10.8012 -10.8012 -10.7991 -10.7991 -10.7393 -10.7393 -10.7383 -10.7383 1.7518 1.7518 1.9955 1.9955 2.0320 2.0320 3.1416 3.1416 3.1758 3.1758 3.2126 3.2126 4.2418 4.2418 5.8838 5.8838 6.5232 6.5232 7.5473 7.5473 k = 0.5000 0.1856 0.3499 ( 3886 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0443 -11.0443 -11.0415 -11.0415 -10.7993 -10.7993 -10.7972 -10.7972 -10.7421 -10.7421 -10.7412 -10.7412 1.7348 1.7348 1.9965 1.9965 2.0329 2.0329 3.1480 3.1480 3.1767 3.1767 3.2139 3.2139 4.1998 4.1998 5.9596 5.9596 6.5556 6.5556 7.5968 7.5968 k = 0.5000 0.1959 0.3353 ( 3886 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0433 -11.0433 -11.0405 -11.0405 -10.7973 -10.7973 -10.7952 -10.7952 -10.7450 -10.7450 -10.7442 -10.7442 1.7190 1.7190 1.9975 1.9975 2.0338 2.0338 3.1535 3.1535 3.1785 3.1785 3.2153 3.2153 4.1606 4.1606 6.0333 6.0333 6.5843 6.5843 7.6540 7.6540 k = 0.5000 0.2062 0.3208 ( 3878 PWs) bands (ev): -27.3519 -27.3519 -27.3519 -27.3519 -11.0424 -11.0424 -11.0395 -11.0395 -10.7951 -10.7951 -10.7930 -10.7930 -10.7480 -10.7480 -10.7472 -10.7472 1.7044 1.7044 1.9983 1.9983 2.0347 2.0347 3.1577 3.1577 3.1812 3.1812 3.2168 3.2168 4.1244 4.1244 6.1033 6.1033 6.6104 6.6104 7.7183 7.7183 k = 0.5000 0.2165 0.3062 ( 3884 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0416 -11.0416 -11.0386 -11.0386 -10.7929 -10.7929 -10.7907 -10.7907 -10.7510 -10.7510 -10.7503 -10.7503 1.6912 1.6912 1.9990 1.9990 2.0356 2.0356 3.1606 3.1606 3.1849 3.1849 3.2186 3.2186 4.0915 4.0915 6.1679 6.1679 6.6354 6.6354 7.7886 7.7886 k = 0.5000 0.2268 0.2916 ( 3882 PWs) bands (ev): -27.3520 -27.3520 -27.3519 -27.3519 -11.0408 -11.0408 -11.0378 -11.0378 -10.7905 -10.7905 -10.7883 -10.7883 -10.7541 -10.7541 -10.7534 -10.7534 1.6796 1.6796 1.9996 1.9996 2.0364 2.0364 3.1624 3.1624 3.1890 3.1890 3.2205 3.2205 4.0621 4.0621 6.2252 6.2252 6.6603 6.6603 7.8641 7.8641 k = 0.5000 0.2371 0.2770 ( 3864 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0401 -11.0401 -11.0371 -11.0371 -10.7881 -10.7881 -10.7858 -10.7858 -10.7571 -10.7571 -10.7565 -10.7565 1.6696 1.6696 2.0001 2.0001 2.0372 2.0372 3.1635 3.1635 3.1928 3.1928 3.2227 3.2227 4.0366 4.0366 6.2737 6.2737 6.6857 6.6857 7.9438 7.9438 k = 0.5000 0.2474 0.2624 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0396 -11.0396 -11.0365 -11.0365 -10.7856 -10.7856 -10.7833 -10.7833 -10.7600 -10.7600 -10.7596 -10.7596 1.6614 1.6614 2.0006 2.0006 2.0378 2.0378 3.1641 3.1641 3.1961 3.1961 3.2250 3.2250 4.0152 4.0152 6.3125 6.3125 6.7111 6.7111 8.0269 8.0269 k = 0.5000 0.2577 0.2479 ( 3858 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0392 -11.0392 -11.0360 -11.0360 -10.7832 -10.7832 -10.7806 -10.7806 -10.7629 -10.7629 -10.7626 -10.7626 1.6549 1.6549 2.0009 2.0009 2.0384 2.0384 3.1645 3.1645 3.1986 3.1986 3.2273 3.2273 3.9982 3.9982 6.3415 6.3415 6.7349 6.7349 8.1124 8.1124 k = 0.5000 0.2681 0.2333 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0389 -11.0389 -11.0357 -11.0357 -10.7808 -10.7808 -10.7779 -10.7779 -10.7656 -10.7656 -10.7655 -10.7655 1.6502 1.6502 2.0011 2.0011 2.0388 2.0388 3.1647 3.1647 3.2003 3.2003 3.2292 3.2292 3.9859 3.9859 6.3612 6.3612 6.7548 6.7548 8.1988 8.1988 k = 0.5000 0.2784 0.2187 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0387 -11.0387 -11.0355 -11.0355 -10.7789 -10.7789 -10.7752 -10.7752 -10.7685 -10.7685 -10.7676 -10.7676 1.6474 1.6474 2.0013 2.0013 2.0390 2.0390 3.1649 3.1649 3.2013 3.2013 3.2305 3.2305 3.9784 3.9784 6.3725 6.3725 6.7680 6.7680 8.2818 8.2818 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0386 -11.0386 -11.0354 -11.0354 -10.7780 -10.7780 -10.7735 -10.7735 -10.7703 -10.7703 -10.7685 -10.7685 1.6464 1.6464 2.0013 2.0013 2.0391 2.0391 3.1649 3.1649 3.2016 3.2016 3.2309 3.2309 3.9759 3.9759 6.3762 6.3762 6.7726 6.7726 8.3260 8.3260 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0386 -11.0386 -11.0354 -11.0354 -10.7780 -10.7780 -10.7735 -10.7735 -10.7703 -10.7703 -10.7685 -10.7685 1.6464 1.6464 2.0013 2.0013 2.0391 2.0391 3.1649 3.1649 3.2016 3.2016 3.2309 3.2309 3.9759 3.9759 6.3762 6.3762 6.7726 6.7726 8.3260 8.3260 k = 0.4948 0.2857 0.2211 ( 3852 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0387 -11.0387 -11.0355 -11.0355 -10.7789 -10.7789 -10.7753 -10.7753 -10.7685 -10.7685 -10.7676 -10.7676 1.6474 1.6474 2.0013 2.0013 2.0390 2.0390 3.1649 3.1649 3.2013 3.2013 3.2305 3.2305 3.9785 3.9785 6.3724 6.3724 6.7679 6.7679 8.2810 8.2810 k = 0.4896 0.2827 0.2381 ( 3853 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0389 -11.0389 -11.0357 -11.0357 -10.7809 -10.7809 -10.7779 -10.7779 -10.7656 -10.7656 -10.7654 -10.7654 1.6503 1.6503 2.0011 2.0011 2.0388 2.0388 3.1647 3.1647 3.2003 3.2003 3.2292 3.2292 3.9861 3.9861 6.3608 6.3608 6.7544 6.7544 8.1969 8.1969 k = 0.4844 0.2797 0.2552 ( 3851 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0392 -11.0392 -11.0361 -11.0361 -10.7833 -10.7833 -10.7807 -10.7807 -10.7629 -10.7629 -10.7624 -10.7624 1.6551 1.6551 2.0009 2.0009 2.0384 2.0384 3.1645 3.1645 3.1985 3.1985 3.2272 3.2272 3.9987 3.9987 6.3406 6.3406 6.7343 6.7343 8.1091 8.1091 k = 0.4792 0.2766 0.2722 ( 3859 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0396 -11.0396 -11.0365 -11.0365 -10.7858 -10.7858 -10.7833 -10.7833 -10.7601 -10.7601 -10.7592 -10.7592 1.6617 1.6617 2.0006 2.0006 2.0378 2.0378 3.1641 3.1641 3.1960 3.1960 3.2250 3.2250 4.0160 4.0160 6.3109 6.3109 6.7105 6.7105 8.0216 8.0216 k = 0.4740 0.2736 0.2892 ( 3865 PWs) bands (ev): -27.3519 -27.3519 -27.3518 -27.3518 -11.0402 -11.0402 -11.0371 -11.0371 -10.7885 -10.7885 -10.7857 -10.7857 -10.7573 -10.7573 -10.7560 -10.7560 1.6701 1.6701 2.0001 2.0001 2.0371 2.0371 3.1635 3.1635 3.1925 3.1925 3.2227 3.2227 4.0378 4.0378 6.2706 6.2706 6.6859 6.6859 7.9355 7.9355 k = 0.4688 0.2706 0.3062 ( 3873 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0408 -11.0408 -11.0379 -11.0379 -10.7912 -10.7912 -10.7879 -10.7879 -10.7544 -10.7544 -10.7527 -10.7527 1.6803 1.6803 1.9996 1.9996 2.0364 2.0364 3.1625 3.1625 3.1883 3.1883 3.2206 3.2206 4.0638 4.0638 6.2198 6.2198 6.6628 6.6628 7.8513 7.8513 k = 0.4635 0.2676 0.3232 ( 3879 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0416 -11.0416 -11.0387 -11.0387 -10.7939 -10.7939 -10.7899 -10.7899 -10.7516 -10.7516 -10.7494 -10.7494 1.6921 1.6921 1.9990 1.9990 2.0355 2.0355 3.1610 3.1610 3.1836 3.1836 3.2189 3.2189 4.0937 4.0937 6.1592 6.1592 6.6423 6.6423 7.7694 7.7694 k = 0.4583 0.2646 0.3402 ( 3883 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0425 -11.0425 -11.0396 -11.0396 -10.7967 -10.7967 -10.7917 -10.7917 -10.7487 -10.7487 -10.7461 -10.7461 1.7055 1.7055 1.9982 1.9982 2.0346 2.0346 3.1587 3.1587 3.1789 3.1789 3.2176 3.2176 4.1272 4.1272 6.0902 6.0902 6.6248 6.6248 7.6900 7.6900 k = 0.4531 0.2616 0.3572 ( 3886 PWs) bands (ev): -27.3520 -27.3520 -27.3518 -27.3518 -11.0434 -11.0434 -11.0406 -11.0406 -10.7994 -10.7994 -10.7932 -10.7932 -10.7460 -10.7460 -10.7429 -10.7429 1.7203 1.7203 1.9974 1.9974 2.0337 2.0337 3.1552 3.1552 3.1747 3.1747 3.2167 3.2167 4.1639 4.1639 6.0145 6.0145 6.6098 6.6098 7.6134 7.6134 k = 0.4479 0.2586 0.3742 ( 3895 PWs) bands (ev): -27.3521 -27.3521 -27.3517 -27.3517 -11.0444 -11.0444 -11.0416 -11.0416 -10.8021 -10.8021 -10.7946 -10.7946 -10.7432 -10.7432 -10.7398 -10.7398 1.7364 1.7364 1.9964 1.9964 2.0329 2.0329 3.1505 3.1505 3.1713 3.1713 3.2162 3.2162 4.2037 4.2037 5.9340 5.9340 6.5969 6.5969 7.5398 7.5398 k = 0.4427 0.2556 0.3912 ( 3901 PWs) bands (ev): -27.3522 -27.3522 -27.3517 -27.3517 -11.0455 -11.0455 -11.0427 -11.0427 -10.8047 -10.8047 -10.7958 -10.7958 -10.7405 -10.7405 -10.7367 -10.7367 1.7537 1.7537 1.9953 1.9953 2.0321 2.0321 3.1448 3.1448 3.1685 3.1685 3.2160 3.2160 4.2460 4.2460 5.8502 5.8502 6.5855 6.5855 7.4693 7.4693 k = 0.4375 0.2526 0.4082 ( 3896 PWs) bands (ev): -27.3522 -27.3522 -27.3516 -27.3516 -11.0466 -11.0466 -11.0438 -11.0438 -10.8073 -10.8073 -10.7967 -10.7967 -10.7379 -10.7379 -10.7338 -10.7338 1.7718 1.7718 1.9942 1.9942 2.0314 2.0314 3.1387 3.1387 3.1661 3.1661 3.2162 3.2162 4.2907 4.2907 5.7646 5.7646 6.5753 6.5753 7.4021 7.4021 k = 0.4323 0.2496 0.4253 ( 3902 PWs) bands (ev): -27.3523 -27.3523 -27.3516 -27.3516 -11.0477 -11.0477 -11.0450 -11.0450 -10.8098 -10.8098 -10.7975 -10.7975 -10.7353 -10.7353 -10.7310 -10.7310 1.7906 1.7906 1.9929 1.9929 2.0309 2.0309 3.1325 3.1325 3.1639 3.1639 3.2167 3.2167 4.3374 4.3374 5.6783 5.6783 6.5660 6.5660 7.3384 7.3384 k = 0.4271 0.2466 0.4423 ( 3902 PWs) bands (ev): -27.3524 -27.3524 -27.3515 -27.3515 -11.0489 -11.0489 -11.0461 -11.0461 -10.8123 -10.8123 -10.7981 -10.7981 -10.7328 -10.7328 -10.7284 -10.7284 1.8099 1.8099 1.9916 1.9916 2.0306 2.0306 3.1264 3.1264 3.1617 3.1617 3.2176 3.2176 4.3855 4.3855 5.5925 5.5925 6.5572 6.5572 7.2783 7.2783 k = 0.4219 0.2436 0.4593 ( 3902 PWs) bands (ev): -27.3525 -27.3525 -27.3513 -27.3513 -11.0500 -11.0500 -11.0473 -11.0473 -10.8147 -10.8147 -10.7985 -10.7985 -10.7304 -10.7304 -10.7259 -10.7259 1.8293 1.8293 1.9902 1.9902 2.0306 2.0306 3.1205 3.1205 3.1594 3.1594 3.2187 3.2187 4.4347 4.4347 5.5084 5.5084 6.5488 6.5488 7.2219 7.2219 k = 0.4167 0.2406 0.4763 ( 3906 PWs) bands (ev): -27.3526 -27.3526 -27.3512 -27.3512 -11.0512 -11.0512 -11.0484 -11.0484 -10.8170 -10.8170 -10.7988 -10.7988 -10.7280 -10.7280 -10.7237 -10.7237 1.8485 1.8485 1.9888 1.9888 2.0310 2.0310 3.1151 3.1151 3.1571 3.1571 3.2201 3.2201 4.4841 4.4841 5.4272 5.4272 6.5407 6.5407 7.1692 7.1692 k = 0.4115 0.2376 0.4933 ( 3901 PWs) bands (ev): -27.3527 -27.3527 -27.3511 -27.3511 -11.0523 -11.0523 -11.0494 -11.0494 -10.8192 -10.8192 -10.7989 -10.7989 -10.7257 -10.7257 -10.7217 -10.7217 1.8671 1.8671 1.9874 1.9874 2.0317 2.0317 3.1101 3.1101 3.1547 3.1547 3.2217 3.2217 4.5326 4.5326 5.3504 5.3504 6.5328 6.5328 7.1203 7.1203 k = 0.4062 0.2345 0.5103 ( 3893 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0534 -11.0534 -11.0504 -11.0504 -10.8213 -10.8213 -10.7988 -10.7988 -10.7235 -10.7235 -10.7198 -10.7198 1.8848 1.8848 1.9859 1.9859 2.0330 2.0330 3.1056 3.1056 3.1523 3.1523 3.2236 3.2236 4.5786 4.5786 5.2802 5.2802 6.5251 6.5251 7.0753 7.0753 k = 0.4010 0.2315 0.5273 ( 3893 PWs) bands (ev): -27.3530 -27.3530 -27.3508 -27.3508 -11.0545 -11.0545 -11.0513 -11.0513 -10.8234 -10.8234 -10.7986 -10.7986 -10.7213 -10.7213 -10.7183 -10.7183 1.9011 1.9011 1.9845 1.9845 2.0347 2.0347 3.1017 3.1017 3.1499 3.1499 3.2256 3.2256 4.6194 4.6194 5.2197 5.2197 6.5174 6.5174 7.0343 7.0343 k = 0.3958 0.2285 0.5443 ( 3887 PWs) bands (ev): -27.3531 -27.3531 -27.3506 -27.3506 -11.0556 -11.0556 -11.0521 -11.0521 -10.8254 -10.8254 -10.7983 -10.7983 -10.7193 -10.7193 -10.7169 -10.7169 1.9155 1.9155 1.9831 1.9831 2.0370 2.0370 3.0985 3.0985 3.1476 3.1476 3.2278 3.2278 4.6512 4.6512 5.1730 5.1730 6.5097 6.5097 6.9971 6.9971 k = 0.3906 0.2255 0.5613 ( 3893 PWs) bands (ev): -27.3533 -27.3533 -27.3504 -27.3504 -11.0567 -11.0567 -11.0526 -11.0526 -10.8272 -10.8272 -10.7979 -10.7979 -10.7174 -10.7174 -10.7158 -10.7158 1.9279 1.9279 1.9819 1.9819 2.0397 2.0397 3.0959 3.0959 3.1453 3.1453 3.2302 3.2302 4.6689 4.6689 5.1456 5.1456 6.5021 6.5021 6.9637 6.9637 k = 0.3854 0.2225 0.5784 ( 3887 PWs) bands (ev): -27.3535 -27.3535 -27.3502 -27.3502 -11.0578 -11.0578 -11.0530 -11.0530 -10.8290 -10.8290 -10.7973 -10.7973 -10.7159 -10.7159 -10.7146 -10.7146 1.9378 1.9378 1.9808 1.9808 2.0426 2.0426 3.0940 3.0940 3.1431 3.1431 3.2326 3.2326 4.6688 4.6688 5.1415 5.1415 6.4946 6.4946 6.9343 6.9343 k = 0.3802 0.2195 0.5954 ( 3883 PWs) bands (ev): -27.3537 -27.3537 -27.3500 -27.3500 -11.0589 -11.0589 -11.0532 -11.0532 -10.8307 -10.8307 -10.7967 -10.7967 -10.7150 -10.7150 -10.7132 -10.7132 1.9454 1.9454 1.9799 1.9799 2.0452 2.0452 3.0928 3.0928 3.1411 3.1411 3.2352 3.2352 4.6518 4.6518 5.1601 5.1601 6.4871 6.4871 6.9086 6.9086 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -27.3539 -27.3539 -27.3498 -27.3498 -11.0600 -11.0600 -11.0533 -11.0533 -10.8323 -10.8323 -10.7959 -10.7959 -10.7147 -10.7147 -10.7116 -10.7116 1.9506 1.9506 1.9794 1.9794 2.0469 2.0469 3.0923 3.0923 3.1393 3.1393 3.2378 3.2378 4.6232 4.6232 5.1966 5.1966 6.4797 6.4797 6.8866 6.8866 k = 0.6161-0.0876 0.4082 ( 3883 PWs) bands (ev): -27.3543 -27.3543 -27.3494 -27.3494 -11.0619 -11.0619 -11.0531 -11.0531 -10.8348 -10.8348 -10.7946 -10.7946 -10.7145 -10.7145 -10.7088 -10.7088 1.9568 1.9568 1.9787 1.9787 2.0487 2.0487 3.0925 3.0925 3.1364 3.1364 3.2424 3.2424 4.5685 4.5685 5.2732 5.2732 6.4671 6.4671 6.8530 6.8530 k = 0.6071-0.1031 0.4082 ( 3893 PWs) bands (ev): -27.3546 -27.3546 -27.3491 -27.3491 -11.0637 -11.0637 -11.0529 -11.0529 -10.8372 -10.8372 -10.7933 -10.7933 -10.7144 -10.7144 -10.7062 -10.7062 1.9617 1.9617 1.9781 1.9781 2.0501 2.0501 3.0932 3.0932 3.1336 3.1336 3.2471 3.2471 4.5159 4.5159 5.3533 5.3533 6.4548 6.4548 6.8212 6.8212 k = 0.5982-0.1186 0.4082 ( 3901 PWs) bands (ev): -27.3550 -27.3550 -27.3487 -27.3487 -11.0653 -11.0653 -11.0528 -11.0528 -10.8394 -10.8394 -10.7920 -10.7920 -10.7142 -10.7142 -10.7037 -10.7037 1.9654 1.9654 1.9775 1.9775 2.0512 2.0512 3.0943 3.0943 3.1311 3.1311 3.2519 3.2519 4.4659 4.4659 5.4359 5.4359 6.4427 6.4427 6.7910 6.7910 k = 0.5893-0.1340 0.4082 ( 3893 PWs) bands (ev): -27.3553 -27.3553 -27.3484 -27.3484 -11.0669 -11.0669 -11.0527 -11.0527 -10.8414 -10.8414 -10.7909 -10.7909 -10.7141 -10.7141 -10.7015 -10.7015 1.9682 1.9682 1.9770 1.9770 2.0519 2.0519 3.0958 3.0958 3.1288 3.1288 3.2567 3.2567 4.4189 4.4189 5.5204 5.5204 6.4310 6.4310 6.7622 6.7622 k = 0.5804-0.1495 0.4082 ( 3901 PWs) bands (ev): -27.3556 -27.3556 -27.3481 -27.3481 -11.0683 -11.0683 -11.0526 -11.0526 -10.8433 -10.8433 -10.7898 -10.7898 -10.7140 -10.7140 -10.6994 -10.6994 1.9701 1.9701 1.9765 1.9765 2.0525 2.0525 3.0976 3.0976 3.1268 3.1268 3.2614 3.2614 4.3752 4.3752 5.6059 5.6059 6.4197 6.4197 6.7345 6.7345 k = 0.5714-0.1650 0.4082 ( 3901 PWs) bands (ev): -27.3559 -27.3559 -27.3479 -27.3479 -11.0696 -11.0696 -11.0525 -11.0525 -10.8449 -10.8449 -10.7888 -10.7888 -10.7139 -10.7139 -10.6975 -10.6975 1.9713 1.9713 1.9762 1.9762 2.0528 2.0528 3.0994 3.0994 3.1251 3.1251 3.2660 3.2660 4.3351 4.3351 5.6915 5.6915 6.4088 6.4088 6.7076 6.7076 k = 0.5625-0.1804 0.4082 ( 3913 PWs) bands (ev): -27.3561 -27.3561 -27.3477 -27.3477 -11.0707 -11.0707 -11.0525 -11.0525 -10.8464 -10.8464 -10.7880 -10.7880 -10.7138 -10.7138 -10.6958 -10.6958 1.9718 1.9718 1.9760 1.9760 2.0531 2.0531 3.1012 3.1012 3.1238 3.1238 3.2704 3.2704 4.2988 4.2988 5.7764 5.7764 6.3980 6.3980 6.6813 6.6813 k = 0.5536-0.1959 0.4082 ( 3905 PWs) bands (ev): -27.3563 -27.3563 -27.3475 -27.3475 -11.0717 -11.0717 -11.0524 -11.0524 -10.8477 -10.8477 -10.7872 -10.7872 -10.7137 -10.7137 -10.6943 -10.6943 1.9720 1.9720 1.9759 1.9759 2.0533 2.0533 3.1027 3.1027 3.1229 3.1229 3.2745 3.2745 4.2667 4.2667 5.8595 5.8595 6.3872 6.3872 6.6554 6.6554 k = 0.5446-0.2114 0.4082 ( 3909 PWs) bands (ev): -27.3565 -27.3565 -27.3473 -27.3473 -11.0725 -11.0725 -11.0524 -11.0524 -10.8488 -10.8488 -10.7865 -10.7865 -10.7136 -10.7136 -10.6931 -10.6931 1.9718 1.9718 1.9758 1.9758 2.0534 2.0534 3.1040 3.1040 3.1224 3.1224 3.2782 3.2782 4.2390 4.2390 5.9397 5.9397 6.3760 6.3760 6.6299 6.6299 k = 0.5357-0.2268 0.4082 ( 3891 PWs) bands (ev): -27.3566 -27.3566 -27.3471 -27.3471 -11.0732 -11.0732 -11.0524 -11.0524 -10.8496 -10.8496 -10.7860 -10.7860 -10.7135 -10.7135 -10.6921 -10.6921 1.9715 1.9715 1.9758 1.9758 2.0535 2.0535 3.1048 3.1048 3.1223 3.1223 3.2814 3.2814 4.2158 4.2158 6.0157 6.0157 6.3634 6.3634 6.6053 6.6053 k = 0.5268-0.2423 0.4082 ( 3892 PWs) bands (ev): -27.3567 -27.3567 -27.3470 -27.3470 -11.0737 -11.0737 -11.0524 -11.0524 -10.8503 -10.8503 -10.7855 -10.7855 -10.7134 -10.7134 -10.6912 -10.6912 1.9712 1.9712 1.9757 1.9757 2.0536 2.0536 3.1054 3.1054 3.1224 3.1224 3.2841 3.2841 4.1976 4.1976 6.0860 6.0860 6.3484 6.3484 6.5825 6.5825 k = 0.5179-0.2577 0.4082 ( 3896 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0741 -11.0741 -11.0524 -11.0524 -10.8508 -10.8508 -10.7852 -10.7852 -10.7134 -10.7134 -10.6907 -10.6907 1.9710 1.9710 1.9756 1.9756 2.0537 2.0537 3.1056 3.1056 3.1227 3.1227 3.2860 3.2860 4.1844 4.1844 6.1488 6.1488 6.3294 6.3294 6.5633 6.5633 k = 0.5089-0.2732 0.4082 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0524 -11.0524 -10.8511 -10.8511 -10.7850 -10.7850 -10.7134 -10.7134 -10.6903 -10.6903 1.9708 1.9708 1.9756 1.9756 2.0538 2.0538 3.1058 3.1058 3.1229 3.1229 3.2872 3.2872 4.1764 4.1764 6.2005 6.2005 6.3061 6.3061 6.5502 6.5502 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -27.3568 -27.3568 -27.3469 -27.3469 -11.0744 -11.0744 -11.0524 -11.0524 -10.8512 -10.8512 -10.7850 -10.7850 -10.7134 -10.7134 -10.6902 -10.6902 1.9708 1.9708 1.9756 1.9756 2.0538 2.0538 3.1058 3.1058 3.1230 3.1230 3.2876 3.2876 4.1738 4.1738 6.2266 6.2266 6.2899 6.2899 6.5456 6.5456 Writing output data file K2Pt.save init_run : 0.32s CPU 0.48s WALL ( 1 calls) electrons : 97.33s CPU 98.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 97.33s CPU 98.77s 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 : 0.08s CPU 0.16s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 264 calls) cegterg : 88.84s CPU 89.93s WALL ( 405 calls) Called by sum_band: Called by *egterg: h_psi : 58.95s CPU 59.75s WALL ( 6991 calls) s_psi : 2.29s CPU 2.30s WALL ( 6991 calls) g_psi : 0.14s CPU 0.14s WALL ( 6322 calls) cdiaghg : 26.99s CPU 27.34s WALL ( 6586 calls) cegterg:over : 2.59s CPU 2.68s WALL ( 6322 calls) cegterg:upda : 2.33s CPU 2.29s WALL ( 6322 calls) cegterg:last : 1.27s CPU 1.31s WALL ( 1145 calls) cdiaghg:chol : 1.51s CPU 1.53s WALL ( 6586 calls) cdiaghg:inve : 0.68s CPU 0.73s WALL ( 6586 calls) cdiaghg:para : 1.51s CPU 1.63s WALL ( 13172 calls) Called by h_psi: h_psi:vloc : 53.61s CPU 54.40s WALL ( 6991 calls) h_psi:vnl : 5.22s CPU 5.22s WALL ( 6991 calls) add_vuspsi : 2.76s CPU 2.79s WALL ( 6991 calls) General routines calbec : 2.45s CPU 2.42s WALL ( 6991 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.52s CPU 50.18s WALL ( 492264 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.12s WALL ( 528 calls) Parallel routines fft_scatter : 15.42s CPU 15.70s WALL ( 492287 calls) PWSCF : 1m47.04s CPU 1m54.89s WALL This run was terminated on: 20: 7:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=