Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9: 1 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: ./Rb2Se.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 57 30 8 1679 654 101 Max 58 31 9 1682 679 106 Sum 2053 1099 313 60495 23973 3719 bravais-lattice index = 14 lattice parameter (alat) = 10.6685 a.u. unit-cell volume = 858.6143 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.668525 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 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= 267 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 2) = ( 0.0125000 -0.0072169 0.0102062), wk = 0.0037453 k( 3) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0037453 k( 4) = ( 0.0375000 -0.0216506 0.0306186), wk = 0.0037453 k( 5) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0037453 k( 6) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0037453 k( 7) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0037453 k( 8) = ( 0.0875000 -0.0505181 0.0714435), wk = 0.0037453 k( 9) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0037453 k( 10) = ( 0.1125000 -0.0649519 0.0918559), wk = 0.0037453 k( 11) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0037453 k( 12) = ( 0.1375000 -0.0793857 0.1122683), wk = 0.0037453 k( 13) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0037453 k( 14) = ( 0.1625000 -0.0938194 0.1326807), wk = 0.0037453 k( 15) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0037453 k( 16) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0037453 k( 17) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0037453 k( 18) = ( 0.2125000 -0.1226869 0.1735055), wk = 0.0037453 k( 19) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0037453 k( 20) = ( 0.2375000 -0.1371207 0.1939179), wk = 0.0037453 k( 21) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0037453 k( 22) = ( 0.2625000 -0.1515544 0.2143304), wk = 0.0037453 k( 23) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0037453 k( 24) = ( 0.2875000 -0.1659882 0.2347428), wk = 0.0037453 k( 25) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0037453 k( 26) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0037453 k( 27) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0037453 k( 28) = ( 0.3375000 -0.1948557 0.2755676), wk = 0.0037453 k( 29) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0037453 k( 30) = ( 0.3625000 -0.2092895 0.2959800), wk = 0.0037453 k( 31) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0037453 k( 32) = ( 0.3875000 -0.2237232 0.3163924), wk = 0.0037453 k( 33) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0037453 k( 34) = ( 0.4125000 -0.2381570 0.3368048), wk = 0.0037453 k( 35) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0037453 k( 36) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0037453 k( 37) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0037453 k( 38) = ( 0.4625000 -0.2670245 0.3776297), wk = 0.0037453 k( 39) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0037453 k( 40) = ( 0.4875000 -0.2814583 0.3980421), wk = 0.0037453 k( 41) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 k( 43) = ( 0.5000000 -0.2742414 0.4184545), wk = 0.0037453 k( 44) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0037453 k( 45) = ( 0.5000000 -0.2453739 0.4388669), wk = 0.0037453 k( 46) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0037453 k( 47) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0037453 k( 48) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0037453 k( 49) = ( 0.5000000 -0.1876388 0.4796917), wk = 0.0037453 k( 50) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0037453 k( 51) = ( 0.5000000 -0.1587713 0.5001042), wk = 0.0037453 k( 52) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0037453 k( 53) = ( 0.5000000 -0.1299038 0.5205166), wk = 0.0037453 k( 54) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0037453 k( 55) = ( 0.5000000 -0.1010363 0.5409290), wk = 0.0037453 k( 56) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0037453 k( 57) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0037453 k( 58) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0037453 k( 59) = ( 0.5000000 -0.0433013 0.5817538), wk = 0.0037453 k( 60) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0037453 k( 61) = ( 0.5000000 -0.0144338 0.6021662), wk = 0.0037453 k( 62) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 63) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 64) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0037453 k( 65) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0037453 k( 66) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0037453 k( 67) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0037453 k( 68) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0037453 k( 69) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0037453 k( 70) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0037453 k( 71) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0037453 k( 72) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0037453 k( 73) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0037453 k( 74) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0037453 k( 75) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0037453 k( 76) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0037453 k( 77) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 78) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 79) = ( 0.3660714 0.2113514 0.5977921), wk = 0.0037453 k( 80) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0037453 k( 81) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0037453 k( 82) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0037453 k( 83) = ( 0.3303571 0.1907318 0.5394710), wk = 0.0037453 k( 84) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0037453 k( 85) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0037453 k( 86) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0037453 k( 87) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0037453 k( 88) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0037453 k( 89) = ( 0.2767857 0.1598023 0.4519892), wk = 0.0037453 k( 90) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0037453 k( 91) = ( 0.2589286 0.1494925 0.4228286), wk = 0.0037453 k( 92) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0037453 k( 93) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0037453 k( 94) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0037453 k( 95) = ( 0.2232143 0.1288728 0.3645074), wk = 0.0037453 k( 96) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0037453 k( 97) = ( 0.2053571 0.1185630 0.3353468), wk = 0.0037453 k( 98) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0037453 k( 99) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0037453 k( 100) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0037453 k( 101) = ( 0.1696429 0.0979434 0.2770256), wk = 0.0037453 k( 102) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0037453 k( 103) = ( 0.1517857 0.0876335 0.2478650), wk = 0.0037453 k( 104) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0037453 k( 105) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0037453 k( 106) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0037453 k( 107) = ( 0.1160714 0.0670139 0.1895439), wk = 0.0037453 k( 108) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0037453 k( 109) = ( 0.0982143 0.0567040 0.1603833), wk = 0.0037453 k( 110) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0037453 k( 111) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0037453 k( 112) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0037453 k( 113) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0037453 k( 114) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0037453 k( 115) = ( 0.0446429 0.0257746 0.0729015), wk = 0.0037453 k( 116) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0037453 k( 117) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0037453 k( 118) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0037453 k( 119) = ( 0.0089286 0.0051549 0.0145803), wk = 0.0037453 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 122) = ( 0.0142857 0.0082479 0.0058321), wk = 0.0037453 k( 123) = ( 0.0285714 0.0164957 0.0116642), wk = 0.0037453 k( 124) = ( 0.0428571 0.0247436 0.0174964), wk = 0.0037453 k( 125) = ( 0.0571429 0.0329914 0.0233285), wk = 0.0037453 k( 126) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0037453 k( 127) = ( 0.0857143 0.0494872 0.0349927), wk = 0.0037453 k( 128) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0037453 k( 129) = ( 0.1142857 0.0659829 0.0466569), wk = 0.0037453 k( 130) = ( 0.1285714 0.0742307 0.0524891), wk = 0.0037453 k( 131) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0037453 k( 132) = ( 0.1571429 0.0907265 0.0641533), wk = 0.0037453 k( 133) = ( 0.1714286 0.0989743 0.0699854), wk = 0.0037453 k( 134) = ( 0.1857143 0.1072222 0.0758175), wk = 0.0037453 k( 135) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0037453 k( 136) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0037453 k( 137) = ( 0.2285714 0.1319658 0.0933139), wk = 0.0037453 k( 138) = ( 0.2428571 0.1402136 0.0991460), wk = 0.0037453 k( 139) = ( 0.2571429 0.1484615 0.1049781), wk = 0.0037453 k( 140) = ( 0.2714286 0.1567094 0.1108102), wk = 0.0037453 k( 141) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0037453 k( 142) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0037453 k( 143) = ( 0.3142857 0.1814529 0.1283066), wk = 0.0037453 k( 144) = ( 0.3285714 0.1897008 0.1341387), wk = 0.0037453 k( 145) = ( 0.3428571 0.1979487 0.1399708), wk = 0.0037453 k( 146) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0037453 k( 147) = ( 0.3714286 0.2144444 0.1516351), wk = 0.0037453 k( 148) = ( 0.3857143 0.2226922 0.1574672), wk = 0.0037453 k( 149) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0037453 k( 150) = ( 0.4142857 0.2391880 0.1691314), wk = 0.0037453 k( 151) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0037453 k( 152) = ( 0.4428571 0.2556837 0.1807957), wk = 0.0037453 k( 153) = ( 0.4571429 0.2639316 0.1866278), wk = 0.0037453 k( 154) = ( 0.4714286 0.2721794 0.1924599), wk = 0.0037453 k( 155) = ( 0.4857143 0.2804273 0.1982920), wk = 0.0037453 k( 156) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 157) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 158) = ( 0.5050000 0.2742414 0.2122891), wk = 0.0037453 k( 159) = ( 0.5100000 0.2598076 0.2204541), wk = 0.0037453 k( 160) = ( 0.5150000 0.2453739 0.2286190), wk = 0.0037453 k( 161) = ( 0.5200000 0.2309401 0.2367840), wk = 0.0037453 k( 162) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0037453 k( 163) = ( 0.5300000 0.2020726 0.2531139), wk = 0.0037453 k( 164) = ( 0.5350000 0.1876388 0.2612789), wk = 0.0037453 k( 165) = ( 0.5400000 0.1732051 0.2694439), wk = 0.0037453 k( 166) = ( 0.5450000 0.1587713 0.2776088), wk = 0.0037453 k( 167) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0037453 k( 168) = ( 0.5550000 0.1299038 0.2939388), wk = 0.0037453 k( 169) = ( 0.5600000 0.1154701 0.3021037), wk = 0.0037453 k( 170) = ( 0.5650000 0.1010363 0.3102687), wk = 0.0037453 k( 171) = ( 0.5700000 0.0866025 0.3184337), wk = 0.0037453 k( 172) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0037453 k( 173) = ( 0.5800000 0.0577350 0.3347636), wk = 0.0037453 k( 174) = ( 0.5850000 0.0433013 0.3429286), wk = 0.0037453 k( 175) = ( 0.5900000 0.0288675 0.3510935), wk = 0.0037453 k( 176) = ( 0.5950000 0.0144338 0.3592585), wk = 0.0037453 k( 177) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0037453 k( 178) = ( 0.6050000 -0.0144338 0.3755884), wk = 0.0037453 k( 179) = ( 0.6100000 -0.0288675 0.3837534), wk = 0.0037453 k( 180) = ( 0.6150000 -0.0433013 0.3919184), wk = 0.0037453 k( 181) = ( 0.6200000 -0.0577350 0.4000833), wk = 0.0037453 k( 182) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 183) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 184) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0037453 k( 185) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0037453 k( 186) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0037453 k( 187) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0037453 k( 188) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0037453 k( 189) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0037453 k( 190) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0037453 k( 191) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0037453 k( 192) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0037453 k( 193) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0037453 k( 194) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0037453 k( 195) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0037453 k( 196) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0037453 k( 197) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 198) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 199) = ( 0.5000000 0.0103098 0.5977921), wk = 0.0037453 k( 200) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0037453 k( 201) = ( 0.5000000 0.0309295 0.5686316), wk = 0.0037453 k( 202) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0037453 k( 203) = ( 0.5000000 0.0515491 0.5394710), wk = 0.0037453 k( 204) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0037453 k( 205) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0037453 k( 206) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0037453 k( 207) = ( 0.5000000 0.0927884 0.4811498), wk = 0.0037453 k( 208) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0037453 k( 209) = ( 0.5000000 0.1134081 0.4519892), wk = 0.0037453 k( 210) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0037453 k( 211) = ( 0.5000000 0.1340277 0.4228286), wk = 0.0037453 k( 212) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0037453 k( 213) = ( 0.5000000 0.1546474 0.3936680), wk = 0.0037453 k( 214) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0037453 k( 215) = ( 0.5000000 0.1752670 0.3645074), wk = 0.0037453 k( 216) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0037453 k( 217) = ( 0.5000000 0.1958867 0.3353468), wk = 0.0037453 k( 218) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0037453 k( 219) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0037453 k( 220) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0037453 k( 221) = ( 0.5000000 0.2371260 0.2770256), wk = 0.0037453 k( 222) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0037453 k( 223) = ( 0.5000000 0.2577457 0.2478650), wk = 0.0037453 k( 224) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0037453 k( 225) = ( 0.5000000 0.2783653 0.2187044), wk = 0.0037453 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 227) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 228) = ( 0.4950000 0.2857884 0.2204541), wk = 0.0037453 k( 229) = ( 0.4900000 0.2829016 0.2367840), wk = 0.0037453 k( 230) = ( 0.4850000 0.2800149 0.2531139), wk = 0.0037453 k( 231) = ( 0.4800000 0.2771281 0.2694439), wk = 0.0037453 k( 232) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0037453 k( 233) = ( 0.4700000 0.2713546 0.3021037), wk = 0.0037453 k( 234) = ( 0.4650000 0.2684679 0.3184337), wk = 0.0037453 k( 235) = ( 0.4600000 0.2655811 0.3347636), wk = 0.0037453 k( 236) = ( 0.4550000 0.2626944 0.3510935), wk = 0.0037453 k( 237) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0037453 k( 238) = ( 0.4450000 0.2569209 0.3837534), wk = 0.0037453 k( 239) = ( 0.4400000 0.2540341 0.4000833), wk = 0.0037453 k( 240) = ( 0.4350000 0.2511474 0.4164133), wk = 0.0037453 k( 241) = ( 0.4300000 0.2482606 0.4327432), wk = 0.0037453 k( 242) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0037453 k( 243) = ( 0.4200000 0.2424871 0.4654031), wk = 0.0037453 k( 244) = ( 0.4150000 0.2396004 0.4817330), wk = 0.0037453 k( 245) = ( 0.4100000 0.2367136 0.4980629), wk = 0.0037453 k( 246) = ( 0.4050000 0.2338269 0.5143928), wk = 0.0037453 k( 247) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0037453 k( 248) = ( 0.3950000 0.2280534 0.5470527), wk = 0.0037453 k( 249) = ( 0.3900000 0.2251666 0.5633826), wk = 0.0037453 k( 250) = ( 0.3850000 0.2222799 0.5797126), wk = 0.0037453 k( 251) = ( 0.3800000 0.2193931 0.5960425), wk = 0.0037453 k( 252) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 253) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 254) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0037453 k( 255) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0037453 k( 256) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0037453 k( 257) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0037453 k( 258) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0037453 k( 259) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0037453 k( 260) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0037453 k( 261) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0037453 k( 262) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0037453 k( 263) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0037453 k( 264) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0037453 k( 265) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0037453 k( 266) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0037453 k( 267) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 2) = ( 0.0125000 -0.0000000 0.0125000), wk = 0.0037453 k( 3) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0037453 k( 4) = ( 0.0375000 -0.0000000 0.0375000), wk = 0.0037453 k( 5) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0037453 k( 6) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0037453 k( 7) = ( 0.0750000 -0.0000000 0.0750000), wk = 0.0037453 k( 8) = ( 0.0875000 -0.0000000 0.0875000), wk = 0.0037453 k( 9) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0037453 k( 10) = ( 0.1125000 -0.0000000 0.1125000), wk = 0.0037453 k( 11) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0037453 k( 12) = ( 0.1375000 0.0000000 0.1375000), wk = 0.0037453 k( 13) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0037453 k( 14) = ( 0.1625000 0.0000000 0.1625000), wk = 0.0037453 k( 15) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0037453 k( 16) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0037453 k( 17) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0037453 k( 18) = ( 0.2125000 -0.0000000 0.2125000), wk = 0.0037453 k( 19) = ( 0.2250000 -0.0000000 0.2250000), wk = 0.0037453 k( 20) = ( 0.2375000 -0.0000000 0.2375000), wk = 0.0037453 k( 21) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0037453 k( 22) = ( 0.2625000 -0.0000000 0.2625000), wk = 0.0037453 k( 23) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0037453 k( 24) = ( 0.2875000 0.0000000 0.2875000), wk = 0.0037453 k( 25) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0037453 k( 26) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0037453 k( 27) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0037453 k( 28) = ( 0.3375000 -0.0000000 0.3375000), wk = 0.0037453 k( 29) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0037453 k( 30) = ( 0.3625000 -0.0000000 0.3625000), wk = 0.0037453 k( 31) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0037453 k( 32) = ( 0.3875000 -0.0000000 0.3875000), wk = 0.0037453 k( 33) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0037453 k( 34) = ( 0.4125000 -0.0000000 0.4125000), wk = 0.0037453 k( 35) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0037453 k( 36) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0037453 k( 37) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0037453 k( 38) = ( 0.4625000 -0.0000000 0.4625000), wk = 0.0037453 k( 39) = ( 0.4750000 -0.0000000 0.4750000), wk = 0.0037453 k( 40) = ( 0.4875000 -0.0000000 0.4875000), wk = 0.0037453 k( 41) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 k( 43) = ( 0.5000000 0.0125000 0.5125000), wk = 0.0037453 k( 44) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0037453 k( 45) = ( 0.5000000 0.0375000 0.5375000), wk = 0.0037453 k( 46) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0037453 k( 47) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0037453 k( 48) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0037453 k( 49) = ( 0.5000000 0.0875000 0.5875000), wk = 0.0037453 k( 50) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0037453 k( 51) = ( 0.5000000 0.1125000 0.6125000), wk = 0.0037453 k( 52) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0037453 k( 53) = ( 0.5000000 0.1375000 0.6375000), wk = 0.0037453 k( 54) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0037453 k( 55) = ( 0.5000000 0.1625000 0.6625000), wk = 0.0037453 k( 56) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0037453 k( 57) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0037453 k( 58) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0037453 k( 59) = ( 0.5000000 0.2125000 0.7125000), wk = 0.0037453 k( 60) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0037453 k( 61) = ( 0.5000000 0.2375000 0.7375000), wk = 0.0037453 k( 62) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 63) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 64) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0037453 k( 65) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0037453 k( 66) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0037453 k( 67) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0037453 k( 68) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0037453 k( 69) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0037453 k( 70) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0037453 k( 71) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0037453 k( 72) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0037453 k( 73) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0037453 k( 74) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0037453 k( 75) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0037453 k( 76) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0037453 k( 77) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 78) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 79) = ( 0.3660714 0.3660714 0.7321429), wk = 0.0037453 k( 80) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0037453 k( 81) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0037453 k( 82) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0037453 k( 83) = ( 0.3303571 0.3303571 0.6607143), wk = 0.0037453 k( 84) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0037453 k( 85) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0037453 k( 86) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0037453 k( 87) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0037453 k( 88) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0037453 k( 89) = ( 0.2767857 0.2767857 0.5535714), wk = 0.0037453 k( 90) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0037453 k( 91) = ( 0.2589286 0.2589286 0.5178571), wk = 0.0037453 k( 92) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0037453 k( 93) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0037453 k( 94) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0037453 k( 95) = ( 0.2232143 0.2232143 0.4464286), wk = 0.0037453 k( 96) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0037453 k( 97) = ( 0.2053571 0.2053571 0.4107143), wk = 0.0037453 k( 98) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0037453 k( 99) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0037453 k( 100) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0037453 k( 101) = ( 0.1696429 0.1696429 0.3392857), wk = 0.0037453 k( 102) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0037453 k( 103) = ( 0.1517857 0.1517857 0.3035714), wk = 0.0037453 k( 104) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0037453 k( 105) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0037453 k( 106) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0037453 k( 107) = ( 0.1160714 0.1160714 0.2321429), wk = 0.0037453 k( 108) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0037453 k( 109) = ( 0.0982143 0.0982143 0.1964286), wk = 0.0037453 k( 110) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0037453 k( 111) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0037453 k( 112) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0037453 k( 113) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0037453 k( 114) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0037453 k( 115) = ( 0.0446429 0.0446429 0.0892857), wk = 0.0037453 k( 116) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0037453 k( 117) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0037453 k( 118) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0037453 k( 119) = ( 0.0089286 0.0089286 0.0178571), wk = 0.0037453 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 122) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0037453 k( 123) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0037453 k( 124) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0037453 k( 125) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0037453 k( 126) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0037453 k( 127) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0037453 k( 128) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037453 k( 129) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0037453 k( 130) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0037453 k( 131) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0037453 k( 132) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0037453 k( 133) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0037453 k( 134) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0037453 k( 135) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037453 k( 136) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0037453 k( 137) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0037453 k( 138) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0037453 k( 139) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0037453 k( 140) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0037453 k( 141) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0037453 k( 142) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037453 k( 143) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0037453 k( 144) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0037453 k( 145) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0037453 k( 146) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0037453 k( 147) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0037453 k( 148) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0037453 k( 149) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037453 k( 150) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0037453 k( 151) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0037453 k( 152) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0037453 k( 153) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0037453 k( 154) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0037453 k( 155) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0037453 k( 156) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 157) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 158) = ( 0.5050000 0.4900000 0.5050000), wk = 0.0037453 k( 159) = ( 0.5100000 0.4800000 0.5100000), wk = 0.0037453 k( 160) = ( 0.5150000 0.4700000 0.5150000), wk = 0.0037453 k( 161) = ( 0.5200000 0.4600000 0.5200000), wk = 0.0037453 k( 162) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0037453 k( 163) = ( 0.5300000 0.4400000 0.5300000), wk = 0.0037453 k( 164) = ( 0.5350000 0.4300000 0.5350000), wk = 0.0037453 k( 165) = ( 0.5400000 0.4200000 0.5400000), wk = 0.0037453 k( 166) = ( 0.5450000 0.4100000 0.5450000), wk = 0.0037453 k( 167) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0037453 k( 168) = ( 0.5550000 0.3900000 0.5550000), wk = 0.0037453 k( 169) = ( 0.5600000 0.3800000 0.5600000), wk = 0.0037453 k( 170) = ( 0.5650000 0.3700000 0.5650000), wk = 0.0037453 k( 171) = ( 0.5700000 0.3600000 0.5700000), wk = 0.0037453 k( 172) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0037453 k( 173) = ( 0.5800000 0.3400000 0.5800000), wk = 0.0037453 k( 174) = ( 0.5850000 0.3300000 0.5850000), wk = 0.0037453 k( 175) = ( 0.5900000 0.3200000 0.5900000), wk = 0.0037453 k( 176) = ( 0.5950000 0.3100000 0.5950000), wk = 0.0037453 k( 177) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0037453 k( 178) = ( 0.6050000 0.2900000 0.6050000), wk = 0.0037453 k( 179) = ( 0.6100000 0.2800000 0.6100000), wk = 0.0037453 k( 180) = ( 0.6150000 0.2700000 0.6150000), wk = 0.0037453 k( 181) = ( 0.6200000 0.2600000 0.6200000), wk = 0.0037453 k( 182) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 183) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 184) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0037453 k( 185) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0037453 k( 186) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0037453 k( 187) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0037453 k( 188) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0037453 k( 189) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0037453 k( 190) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0037453 k( 191) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0037453 k( 192) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0037453 k( 193) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0037453 k( 194) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0037453 k( 195) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0037453 k( 196) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0037453 k( 197) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 198) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 199) = ( 0.5000000 0.2589286 0.7410714), wk = 0.0037453 k( 200) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0037453 k( 201) = ( 0.5000000 0.2767857 0.7232143), wk = 0.0037453 k( 202) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0037453 k( 203) = ( 0.5000000 0.2946429 0.7053571), wk = 0.0037453 k( 204) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0037453 k( 205) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0037453 k( 206) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0037453 k( 207) = ( 0.5000000 0.3303571 0.6696429), wk = 0.0037453 k( 208) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0037453 k( 209) = ( 0.5000000 0.3482143 0.6517857), wk = 0.0037453 k( 210) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0037453 k( 211) = ( 0.5000000 0.3660714 0.6339286), wk = 0.0037453 k( 212) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0037453 k( 213) = ( 0.5000000 0.3839286 0.6160714), wk = 0.0037453 k( 214) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0037453 k( 215) = ( 0.5000000 0.4017857 0.5982143), wk = 0.0037453 k( 216) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0037453 k( 217) = ( 0.5000000 0.4196429 0.5803571), wk = 0.0037453 k( 218) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0037453 k( 219) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0037453 k( 220) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0037453 k( 221) = ( 0.5000000 0.4553571 0.5446429), wk = 0.0037453 k( 222) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0037453 k( 223) = ( 0.5000000 0.4732143 0.5267857), wk = 0.0037453 k( 224) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0037453 k( 225) = ( 0.5000000 0.4910714 0.5089286), wk = 0.0037453 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 227) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 228) = ( 0.4950000 0.4950000 0.5100000), wk = 0.0037453 k( 229) = ( 0.4900000 0.4900000 0.5200000), wk = 0.0037453 k( 230) = ( 0.4850000 0.4850000 0.5300000), wk = 0.0037453 k( 231) = ( 0.4800000 0.4800000 0.5400000), wk = 0.0037453 k( 232) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0037453 k( 233) = ( 0.4700000 0.4700000 0.5600000), wk = 0.0037453 k( 234) = ( 0.4650000 0.4650000 0.5700000), wk = 0.0037453 k( 235) = ( 0.4600000 0.4600000 0.5800000), wk = 0.0037453 k( 236) = ( 0.4550000 0.4550000 0.5900000), wk = 0.0037453 k( 237) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0037453 k( 238) = ( 0.4450000 0.4450000 0.6100000), wk = 0.0037453 k( 239) = ( 0.4400000 0.4400000 0.6200000), wk = 0.0037453 k( 240) = ( 0.4350000 0.4350000 0.6300000), wk = 0.0037453 k( 241) = ( 0.4300000 0.4300000 0.6400000), wk = 0.0037453 k( 242) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0037453 k( 243) = ( 0.4200000 0.4200000 0.6600000), wk = 0.0037453 k( 244) = ( 0.4150000 0.4150000 0.6700000), wk = 0.0037453 k( 245) = ( 0.4100000 0.4100000 0.6800000), wk = 0.0037453 k( 246) = ( 0.4050000 0.4050000 0.6900000), wk = 0.0037453 k( 247) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0037453 k( 248) = ( 0.3950000 0.3950000 0.7100000), wk = 0.0037453 k( 249) = ( 0.3900000 0.3900000 0.7200000), wk = 0.0037453 k( 250) = ( 0.3850000 0.3850000 0.7300000), wk = 0.0037453 k( 251) = ( 0.3800000 0.3800000 0.7400000), wk = 0.0037453 k( 252) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 253) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 254) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0037453 k( 255) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0037453 k( 256) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0037453 k( 257) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0037453 k( 258) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0037453 k( 259) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0037453 k( 260) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0037453 k( 261) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0037453 k( 262) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0037453 k( 263) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0037453 k( 264) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0037453 k( 265) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0037453 k( 266) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0037453 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 Dense grid: 60495 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 172, 32) NL pseudopotentials 0.11 Mb ( 86, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1681) G-vector shells 0.00 Mb ( 446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 172, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Rb2Se.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.8 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.4 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.4 secs Computing kpt #: 19 total cpu time spent up to now is 7.7 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.4 secs Computing kpt #: 23 total cpu time spent up to now is 8.7 secs Computing kpt #: 24 total cpu time spent up to now is 9.0 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.5 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.4 secs Computing kpt #: 30 total cpu time spent up to now is 10.6 secs Computing kpt #: 31 total cpu time spent up to now is 10.9 secs Computing kpt #: 32 total cpu time spent up to now is 11.2 secs Computing kpt #: 33 total cpu time spent up to now is 11.4 secs Computing kpt #: 34 total cpu time spent up to now is 11.7 secs Computing kpt #: 35 total cpu time spent up to now is 12.0 secs Computing kpt #: 36 total cpu time spent up to now is 12.3 secs Computing kpt #: 37 total cpu time spent up to now is 12.6 secs Computing kpt #: 38 total cpu time spent up to now is 12.8 secs Computing kpt #: 39 total cpu time spent up to now is 13.1 secs Computing kpt #: 40 total cpu time spent up to now is 13.4 secs Computing kpt #: 41 total cpu time spent up to now is 13.7 secs Computing kpt #: 42 total cpu time spent up to now is 14.0 secs Computing kpt #: 43 total cpu time spent up to now is 14.3 secs Computing kpt #: 44 total cpu time spent up to now is 14.6 secs Computing kpt #: 45 total cpu time spent up to now is 14.8 secs Computing kpt #: 46 total cpu time spent up to now is 15.1 secs Computing kpt #: 47 total cpu time spent up to now is 15.4 secs Computing kpt #: 48 total cpu time spent up to now is 15.7 secs Computing kpt #: 49 total cpu time spent up to now is 16.0 secs Computing kpt #: 50 total cpu time spent up to now is 16.3 secs Computing kpt #: 51 total cpu time spent up to now is 16.6 secs Computing kpt #: 52 total cpu time spent up to now is 16.8 secs Computing kpt #: 53 total cpu time spent up to now is 17.1 secs Computing kpt #: 54 total cpu time spent up to now is 17.5 secs Computing kpt #: 55 total cpu time spent up to now is 17.8 secs Computing kpt #: 56 total cpu time spent up to now is 18.1 secs Computing kpt #: 57 total cpu time spent up to now is 18.4 secs Computing kpt #: 58 total cpu time spent up to now is 18.6 secs Computing kpt #: 59 total cpu time spent up to now is 18.9 secs Computing kpt #: 60 total cpu time spent up to now is 19.1 secs Computing kpt #: 61 total cpu time spent up to now is 19.3 secs Computing kpt #: 62 total cpu time spent up to now is 19.6 secs Computing kpt #: 63 total cpu time spent up to now is 19.8 secs Computing kpt #: 64 total cpu time spent up to now is 20.1 secs Computing kpt #: 65 total cpu time spent up to now is 20.4 secs Computing kpt #: 66 total cpu time spent up to now is 20.6 secs Computing kpt #: 67 total cpu time spent up to now is 20.8 secs Computing kpt #: 68 total cpu time spent up to now is 21.1 secs Computing kpt #: 69 total cpu time spent up to now is 21.3 secs Computing kpt #: 70 total cpu time spent up to now is 21.5 secs Computing kpt #: 71 total cpu time spent up to now is 21.8 secs Computing kpt #: 72 total cpu time spent up to now is 22.0 secs Computing kpt #: 73 total cpu time spent up to now is 22.3 secs Computing kpt #: 74 total cpu time spent up to now is 22.6 secs Computing kpt #: 75 total cpu time spent up to now is 22.9 secs Computing kpt #: 76 total cpu time spent up to now is 23.2 secs Computing kpt #: 77 total cpu time spent up to now is 23.5 secs Computing kpt #: 78 total cpu time spent up to now is 23.8 secs Computing kpt #: 79 total cpu time spent up to now is 24.0 secs Computing kpt #: 80 total cpu time spent up to now is 24.3 secs Computing kpt #: 81 total cpu time spent up to now is 24.5 secs Computing kpt #: 82 total cpu time spent up to now is 24.7 secs Computing kpt #: 83 total cpu time spent up to now is 25.0 secs Computing kpt #: 84 total cpu time spent up to now is 25.2 secs Computing kpt #: 85 total cpu time spent up to now is 25.4 secs Computing kpt #: 86 total cpu time spent up to now is 25.6 secs Computing kpt #: 87 total cpu time spent up to now is 25.9 secs Computing kpt #: 88 total cpu time spent up to now is 26.1 secs Computing kpt #: 89 total cpu time spent up to now is 26.3 secs Computing kpt #: 90 total cpu time spent up to now is 26.5 secs Computing kpt #: 91 total cpu time spent up to now is 26.8 secs Computing kpt #: 92 total cpu time spent up to now is 27.0 secs Computing kpt #: 93 total cpu time spent up to now is 27.2 secs Computing kpt #: 94 total cpu time spent up to now is 27.5 secs Computing kpt #: 95 total cpu time spent up to now is 27.8 secs Computing kpt #: 96 total cpu time spent up to now is 28.1 secs Computing kpt #: 97 total cpu time spent up to now is 28.4 secs Computing kpt #: 98 total cpu time spent up to now is 28.7 secs Computing kpt #: 99 total cpu time spent up to now is 29.0 secs Computing kpt #: 100 total cpu time spent up to now is 29.3 secs Computing kpt #: 101 total cpu time spent up to now is 29.6 secs Computing kpt #: 102 total cpu time spent up to now is 29.9 secs Computing kpt #: 103 total cpu time spent up to now is 30.2 secs Computing kpt #: 104 total cpu time spent up to now is 30.4 secs Computing kpt #: 105 total cpu time spent up to now is 30.7 secs Computing kpt #: 106 total cpu time spent up to now is 31.0 secs Computing kpt #: 107 total cpu time spent up to now is 31.3 secs Computing kpt #: 108 total cpu time spent up to now is 31.6 secs Computing kpt #: 109 total cpu time spent up to now is 31.9 secs Computing kpt #: 110 total cpu time spent up to now is 32.1 secs Computing kpt #: 111 total cpu time spent up to now is 32.4 secs Computing kpt #: 112 total cpu time spent up to now is 32.7 secs Computing kpt #: 113 total cpu time spent up to now is 33.0 secs Computing kpt #: 114 total cpu time spent up to now is 33.3 secs Computing kpt #: 115 total cpu time spent up to now is 33.6 secs Computing kpt #: 116 total cpu time spent up to now is 33.9 secs Computing kpt #: 117 total cpu time spent up to now is 34.2 secs Computing kpt #: 118 total cpu time spent up to now is 34.5 secs Computing kpt #: 119 total cpu time spent up to now is 34.8 secs Computing kpt #: 120 total cpu time spent up to now is 35.1 secs Computing kpt #: 121 total cpu time spent up to now is 35.4 secs Computing kpt #: 122 total cpu time spent up to now is 35.7 secs Computing kpt #: 123 total cpu time spent up to now is 36.0 secs Computing kpt #: 124 total cpu time spent up to now is 36.3 secs Computing kpt #: 125 total cpu time spent up to now is 36.6 secs Computing kpt #: 126 total cpu time spent up to now is 36.9 secs Computing kpt #: 127 total cpu time spent up to now is 37.1 secs Computing kpt #: 128 total cpu time spent up to now is 37.4 secs Computing kpt #: 129 total cpu time spent up to now is 37.7 secs Computing kpt #: 130 total cpu time spent up to now is 37.9 secs Computing kpt #: 131 total cpu time spent up to now is 38.2 secs Computing kpt #: 132 total cpu time spent up to now is 38.4 secs Computing kpt #: 133 total cpu time spent up to now is 38.6 secs Computing kpt #: 134 total cpu time spent up to now is 38.9 secs Computing kpt #: 135 total cpu time spent up to now is 39.1 secs Computing kpt #: 136 total cpu time spent up to now is 39.3 secs Computing kpt #: 137 total cpu time spent up to now is 39.5 secs Computing kpt #: 138 total cpu time spent up to now is 39.8 secs Computing kpt #: 139 total cpu time spent up to now is 40.0 secs Computing kpt #: 140 total cpu time spent up to now is 40.2 secs Computing kpt #: 141 total cpu time spent up to now is 40.4 secs Computing kpt #: 142 total cpu time spent up to now is 40.7 secs Computing kpt #: 143 total cpu time spent up to now is 40.9 secs Computing kpt #: 144 total cpu time spent up to now is 41.1 secs Computing kpt #: 145 total cpu time spent up to now is 41.3 secs Computing kpt #: 146 total cpu time spent up to now is 41.5 secs Computing kpt #: 147 total cpu time spent up to now is 41.8 secs Computing kpt #: 148 total cpu time spent up to now is 42.0 secs Computing kpt #: 149 total cpu time spent up to now is 42.2 secs Computing kpt #: 150 total cpu time spent up to now is 42.4 secs Computing kpt #: 151 total cpu time spent up to now is 42.6 secs Computing kpt #: 152 total cpu time spent up to now is 42.9 secs Computing kpt #: 153 total cpu time spent up to now is 43.1 secs Computing kpt #: 154 total cpu time spent up to now is 43.3 secs Computing kpt #: 155 total cpu time spent up to now is 43.5 secs Computing kpt #: 156 total cpu time spent up to now is 44.2 secs Computing kpt #: 157 total cpu time spent up to now is 44.4 secs Computing kpt #: 158 total cpu time spent up to now is 44.6 secs Computing kpt #: 159 total cpu time spent up to now is 44.8 secs Computing kpt #: 160 total cpu time spent up to now is 45.0 secs Computing kpt #: 161 total cpu time spent up to now is 45.2 secs Computing kpt #: 162 total cpu time spent up to now is 45.5 secs Computing kpt #: 163 total cpu time spent up to now is 45.7 secs Computing kpt #: 164 total cpu time spent up to now is 45.9 secs Computing kpt #: 165 total cpu time spent up to now is 46.1 secs Computing kpt #: 166 total cpu time spent up to now is 46.4 secs Computing kpt #: 167 total cpu time spent up to now is 46.6 secs Computing kpt #: 168 total cpu time spent up to now is 46.8 secs Computing kpt #: 169 total cpu time spent up to now is 47.0 secs Computing kpt #: 170 total cpu time spent up to now is 47.3 secs Computing kpt #: 171 total cpu time spent up to now is 47.5 secs Computing kpt #: 172 total cpu time spent up to now is 47.8 secs Computing kpt #: 173 total cpu time spent up to now is 48.0 secs Computing kpt #: 174 total cpu time spent up to now is 48.2 secs Computing kpt #: 175 total cpu time spent up to now is 48.5 secs Computing kpt #: 176 total cpu time spent up to now is 48.8 secs Computing kpt #: 177 total cpu time spent up to now is 49.1 secs Computing kpt #: 178 total cpu time spent up to now is 49.3 secs Computing kpt #: 179 total cpu time spent up to now is 49.6 secs Computing kpt #: 180 total cpu time spent up to now is 49.9 secs Computing kpt #: 181 total cpu time spent up to now is 50.2 secs Computing kpt #: 182 total cpu time spent up to now is 50.5 secs Computing kpt #: 183 total cpu time spent up to now is 50.8 secs Computing kpt #: 184 total cpu time spent up to now is 51.1 secs Computing kpt #: 185 total cpu time spent up to now is 51.4 secs Computing kpt #: 186 total cpu time spent up to now is 51.7 secs Computing kpt #: 187 total cpu time spent up to now is 52.0 secs Computing kpt #: 188 total cpu time spent up to now is 52.2 secs Computing kpt #: 189 total cpu time spent up to now is 52.5 secs Computing kpt #: 190 total cpu time spent up to now is 52.8 secs Computing kpt #: 191 total cpu time spent up to now is 53.0 secs Computing kpt #: 192 total cpu time spent up to now is 53.2 secs Computing kpt #: 193 total cpu time spent up to now is 53.5 secs Computing kpt #: 194 total cpu time spent up to now is 53.7 secs Computing kpt #: 195 total cpu time spent up to now is 53.9 secs Computing kpt #: 196 total cpu time spent up to now is 54.2 secs Computing kpt #: 197 total cpu time spent up to now is 54.4 secs Computing kpt #: 198 total cpu time spent up to now is 54.6 secs Computing kpt #: 199 total cpu time spent up to now is 54.9 secs Computing kpt #: 200 total cpu time spent up to now is 55.1 secs Computing kpt #: 201 total cpu time spent up to now is 55.4 secs Computing kpt #: 202 total cpu time spent up to now is 55.6 secs Computing kpt #: 203 total cpu time spent up to now is 55.9 secs Computing kpt #: 204 total cpu time spent up to now is 56.1 secs Computing kpt #: 205 total cpu time spent up to now is 56.3 secs Computing kpt #: 206 total cpu time spent up to now is 56.6 secs Computing kpt #: 207 total cpu time spent up to now is 56.8 secs Computing kpt #: 208 total cpu time spent up to now is 57.1 secs Computing kpt #: 209 total cpu time spent up to now is 57.3 secs Computing kpt #: 210 total cpu time spent up to now is 57.5 secs Computing kpt #: 211 total cpu time spent up to now is 57.8 secs Computing kpt #: 212 total cpu time spent up to now is 58.0 secs Computing kpt #: 213 total cpu time spent up to now is 58.2 secs Computing kpt #: 214 total cpu time spent up to now is 58.5 secs Computing kpt #: 215 total cpu time spent up to now is 58.7 secs Computing kpt #: 216 total cpu time spent up to now is 58.9 secs Computing kpt #: 217 total cpu time spent up to now is 59.1 secs Computing kpt #: 218 total cpu time spent up to now is 59.4 secs Computing kpt #: 219 total cpu time spent up to now is 59.6 secs Computing kpt #: 220 total cpu time spent up to now is 59.8 secs Computing kpt #: 221 total cpu time spent up to now is 60.0 secs Computing kpt #: 222 total cpu time spent up to now is 60.2 secs Computing kpt #: 223 total cpu time spent up to now is 60.5 secs Computing kpt #: 224 total cpu time spent up to now is 60.7 secs Computing kpt #: 225 total cpu time spent up to now is 60.9 secs Computing kpt #: 226 total cpu time spent up to now is 61.1 secs Computing kpt #: 227 total cpu time spent up to now is 61.3 secs Computing kpt #: 228 total cpu time spent up to now is 61.5 secs Computing kpt #: 229 total cpu time spent up to now is 61.8 secs Computing kpt #: 230 total cpu time spent up to now is 62.0 secs Computing kpt #: 231 total cpu time spent up to now is 62.2 secs Computing kpt #: 232 total cpu time spent up to now is 62.4 secs Computing kpt #: 233 total cpu time spent up to now is 62.6 secs Computing kpt #: 234 total cpu time spent up to now is 62.9 secs Computing kpt #: 235 total cpu time spent up to now is 63.1 secs Computing kpt #: 236 total cpu time spent up to now is 63.3 secs Computing kpt #: 237 total cpu time spent up to now is 63.5 secs Computing kpt #: 238 total cpu time spent up to now is 63.8 secs Computing kpt #: 239 total cpu time spent up to now is 64.0 secs Computing kpt #: 240 total cpu time spent up to now is 64.2 secs Computing kpt #: 241 total cpu time spent up to now is 64.5 secs Computing kpt #: 242 total cpu time spent up to now is 64.7 secs Computing kpt #: 243 total cpu time spent up to now is 65.0 secs Computing kpt #: 244 total cpu time spent up to now is 65.2 secs Computing kpt #: 245 total cpu time spent up to now is 65.4 secs Computing kpt #: 246 total cpu time spent up to now is 65.7 secs Computing kpt #: 247 total cpu time spent up to now is 66.0 secs Computing kpt #: 248 total cpu time spent up to now is 66.3 secs Computing kpt #: 249 total cpu time spent up to now is 66.6 secs Computing kpt #: 250 total cpu time spent up to now is 66.8 secs Computing kpt #: 251 total cpu time spent up to now is 67.1 secs Computing kpt #: 252 total cpu time spent up to now is 67.4 secs Computing kpt #: 253 total cpu time spent up to now is 67.7 secs Computing kpt #: 254 total cpu time spent up to now is 68.0 secs Computing kpt #: 255 total cpu time spent up to now is 68.3 secs Computing kpt #: 256 total cpu time spent up to now is 68.6 secs Computing kpt #: 257 total cpu time spent up to now is 68.9 secs Computing kpt #: 258 total cpu time spent up to now is 69.2 secs Computing kpt #: 259 total cpu time spent up to now is 69.5 secs Computing kpt #: 260 total cpu time spent up to now is 69.8 secs Computing kpt #: 261 total cpu time spent up to now is 70.1 secs Computing kpt #: 262 total cpu time spent up to now is 70.4 secs Computing kpt #: 263 total cpu time spent up to now is 70.6 secs Computing kpt #: 264 total cpu time spent up to now is 70.9 secs Computing kpt #: 265 total cpu time spent up to now is 71.2 secs Computing kpt #: 266 total cpu time spent up to now is 71.5 secs Computing kpt #: 267 total cpu time spent up to now is 71.8 secs ethr = 4.17E-08, avg # of iterations = 21.7 total cpu time spent up to now is 71.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -23.2699 -23.2699 -23.1859 -23.1859 -8.0958 -8.0958 -7.8175 -7.8175 -7.2472 -7.2472 -7.2472 -7.2472 -7.0470 -7.0470 -6.9274 -6.9274 -6.9274 -6.9274 2.4976 2.4976 2.7836 2.7836 2.7836 2.7836 4.9106 4.9106 7.6253 7.6253 7.6253 7.6253 9.5888 9.5888 k = 0.0125-0.0072 0.0102 ( 2975 PWs) bands (ev): -23.2698 -23.2698 -23.1860 -23.1860 -8.0957 -8.0957 -7.8180 -7.8180 -7.2473 -7.2473 -7.2468 -7.2468 -7.0514 -7.0514 -6.9273 -6.9273 -6.9230 -6.9230 2.4975 2.4975 2.7826 2.7826 2.7841 2.7841 4.9153 4.9153 7.6255 7.6255 7.6265 7.6265 9.5875 9.5875 k = 0.0250-0.0144 0.0204 ( 2983 PWs) bands (ev): -23.2697 -23.2697 -23.1861 -23.1861 -8.0954 -8.0954 -7.8194 -7.8194 -7.2478 -7.2478 -7.2458 -7.2458 -7.0630 -7.0630 -6.9271 -6.9271 -6.9112 -6.9112 2.4971 2.4971 2.7795 2.7795 2.7857 2.7857 4.9293 4.9293 7.6258 7.6258 7.6298 7.6298 9.5835 9.5835 k = 0.0375-0.0217 0.0306 ( 2995 PWs) bands (ev): -23.2695 -23.2695 -23.1864 -23.1864 -8.0950 -8.0950 -7.8218 -7.8218 -7.2485 -7.2485 -7.2441 -7.2441 -7.0790 -7.0790 -6.9267 -6.9267 -6.8950 -6.8950 2.4963 2.4963 2.7747 2.7747 2.7883 2.7883 4.9524 4.9524 7.6262 7.6262 7.6354 7.6354 9.5765 9.5765 k = 0.0500-0.0289 0.0408 ( 2987 PWs) bands (ev): -23.2691 -23.2691 -23.1867 -23.1867 -8.0943 -8.0943 -7.8251 -7.8251 -7.2495 -7.2495 -7.2416 -7.2416 -7.0972 -7.0972 -6.9260 -6.9260 -6.8764 -6.8764 2.4949 2.4949 2.7685 2.7685 2.7920 2.7920 4.9844 4.9844 7.6261 7.6261 7.6432 7.6432 9.5662 9.5662 k = 0.0625-0.0361 0.0510 ( 2995 PWs) bands (ev): -23.2687 -23.2687 -23.1870 -23.1870 -8.0935 -8.0935 -7.8295 -7.8295 -7.2508 -7.2508 -7.2384 -7.2384 -7.1164 -7.1164 -6.9253 -6.9253 -6.8566 -6.8566 2.4927 2.4927 2.7615 2.7615 2.7966 2.7966 5.0248 5.0248 7.6254 7.6254 7.6532 7.6532 9.5525 9.5525 k = 0.0750-0.0433 0.0612 ( 2987 PWs) bands (ev): -23.2682 -23.2682 -23.1875 -23.1875 -8.0925 -8.0925 -7.8348 -7.8348 -7.2524 -7.2524 -7.2345 -7.2345 -7.1359 -7.1359 -6.9244 -6.9244 -6.8363 -6.8363 2.4895 2.4895 2.7543 2.7543 2.8022 2.8022 5.0733 5.0733 7.6232 7.6232 7.6655 7.6655 9.5356 9.5356 k = 0.0875-0.0505 0.0714 ( 2987 PWs) bands (ev): -23.2677 -23.2677 -23.1880 -23.1880 -8.0914 -8.0914 -7.8412 -7.8412 -7.2542 -7.2542 -7.2299 -7.2299 -7.1554 -7.1554 -6.9233 -6.9233 -6.8159 -6.8159 2.4849 2.4849 2.7475 2.7475 2.8088 2.8088 5.1293 5.1293 7.6190 7.6190 7.6799 7.6799 9.5168 9.5168 k = 0.1000-0.0577 0.0816 ( 2987 PWs) bands (ev): -23.2670 -23.2670 -23.1886 -23.1886 -8.0901 -8.0901 -7.8486 -7.8486 -7.2563 -7.2563 -7.2246 -7.2246 -7.1745 -7.1745 -6.9222 -6.9222 -6.7954 -6.7954 2.4787 2.4787 2.7417 2.7417 2.8162 2.8162 5.1923 5.1923 7.6121 7.6121 7.6965 7.6965 9.4979 9.4979 k = 0.1125-0.0650 0.0919 ( 2994 PWs) bands (ev): -23.2663 -23.2663 -23.1893 -23.1893 -8.0888 -8.0888 -7.8570 -7.8570 -7.2586 -7.2586 -7.2186 -7.2186 -7.1929 -7.1929 -6.9208 -6.9208 -6.7753 -6.7753 2.4707 2.4707 2.7376 2.7376 2.8244 2.8244 5.2618 5.2618 7.6017 7.6017 7.7151 7.7151 9.4808 9.4808 k = 0.1250-0.0722 0.1021 ( 2986 PWs) bands (ev): -23.2655 -23.2655 -23.1900 -23.1900 -8.0874 -8.0874 -7.8664 -7.8664 -7.2612 -7.2612 -7.2120 -7.2120 -7.2106 -7.2106 -6.9194 -6.9194 -6.7554 -6.7554 2.4608 2.4608 2.7353 2.7353 2.8335 2.8335 5.3373 5.3373 7.5872 7.5872 7.7359 7.7359 9.4676 9.4676 k = 0.1375-0.0794 0.1123 ( 2982 PWs) bands (ev): -23.2647 -23.2647 -23.1907 -23.1907 -8.0859 -8.0859 -7.8769 -7.8769 -7.2640 -7.2640 -7.2274 -7.2274 -7.2046 -7.2046 -6.9178 -6.9178 -6.7360 -6.7360 2.4492 2.4492 2.7352 2.7352 2.8432 2.8432 5.4183 5.4183 7.5680 7.5680 7.7587 7.7587 9.4599 9.4599 k = 0.1500-0.0866 0.1225 ( 2982 PWs) bands (ev): -23.2638 -23.2638 -23.1915 -23.1915 -8.0845 -8.0845 -7.8884 -7.8884 -7.2672 -7.2672 -7.2431 -7.2431 -7.1967 -7.1967 -6.9162 -6.9162 -6.7171 -6.7171 2.4361 2.4361 2.7372 2.7372 2.8536 2.8536 5.5042 5.5042 7.5439 7.5439 7.7836 7.7836 9.4590 9.4590 k = 0.1625-0.0938 0.1327 ( 2974 PWs) bands (ev): -23.2628 -23.2628 -23.1924 -23.1924 -8.0830 -8.0830 -7.9008 -7.9008 -7.2711 -7.2711 -7.2572 -7.2572 -7.1881 -7.1881 -6.9144 -6.9144 -6.6987 -6.6987 2.4218 2.4218 2.7411 2.7411 2.8646 2.8646 5.5944 5.5944 7.5149 7.5149 7.8103 7.8103 9.4655 9.4655 k = 0.1750-0.1010 0.1429 ( 2974 PWs) bands (ev): -23.2618 -23.2618 -23.1933 -23.1933 -8.0815 -8.0815 -7.9141 -7.9141 -7.2774 -7.2774 -7.2679 -7.2679 -7.1791 -7.1791 -6.9125 -6.9125 -6.6809 -6.6809 2.4066 2.4066 2.7469 2.7469 2.8761 2.8761 5.6885 5.6885 7.4812 7.4812 7.8390 7.8390 9.4795 9.4795 k = 0.1875-0.1083 0.1531 ( 2978 PWs) bands (ev): -23.2608 -23.2608 -23.1942 -23.1942 -8.0801 -8.0801 -7.9282 -7.9282 -7.2877 -7.2877 -7.2738 -7.2738 -7.1694 -7.1694 -6.9106 -6.9106 -6.6637 -6.6637 2.3910 2.3910 2.7541 2.7541 2.8880 2.8880 5.7856 5.7856 7.4435 7.4435 7.8695 7.8695 9.5002 9.5002 k = 0.2000-0.1155 0.1633 ( 2982 PWs) bands (ev): -23.2597 -23.2597 -23.1952 -23.1952 -8.0788 -8.0788 -7.9430 -7.9430 -7.2989 -7.2989 -7.2779 -7.2779 -7.1593 -7.1593 -6.9086 -6.9086 -6.6471 -6.6471 2.3752 2.3752 2.7627 2.7627 2.9003 2.9003 5.8850 5.8850 7.4029 7.4029 7.9018 7.9018 9.4041 9.4041 k = 0.2125-0.1227 0.1735 ( 2978 PWs) bands (ev): -23.2586 -23.2586 -23.1962 -23.1962 -8.0775 -8.0775 -7.9585 -7.9585 -7.3093 -7.3093 -7.2817 -7.2817 -7.1488 -7.1488 -6.9066 -6.9066 -6.6312 -6.6312 2.3595 2.3595 2.7723 2.7723 2.9128 2.9128 5.9857 5.9857 7.3606 7.3606 7.9357 7.9357 9.2696 9.2696 k = 0.2250-0.1299 0.1837 ( 2994 PWs) bands (ev): -23.2575 -23.2575 -23.1973 -23.1973 -8.0763 -8.0763 -7.9744 -7.9744 -7.3189 -7.3189 -7.2854 -7.2854 -7.1379 -7.1379 -6.9045 -6.9045 -6.6160 -6.6160 2.3442 2.3442 2.7827 2.7827 2.9256 2.9256 6.0864 6.0864 7.3185 7.3185 7.9712 7.9712 9.1375 9.1375 k = 0.2375-0.1371 0.1939 ( 2978 PWs) bands (ev): -23.2563 -23.2563 -23.1983 -23.1983 -8.0752 -8.0752 -7.9907 -7.9907 -7.3276 -7.3276 -7.2890 -7.2890 -7.1267 -7.1267 -6.9023 -6.9023 -6.6014 -6.6014 2.3294 2.3294 2.7938 2.7938 2.9384 2.9384 6.1851 6.1851 7.2790 7.2790 8.0081 8.0081 9.0084 9.0084 k = 0.2500-0.1443 0.2041 ( 2978 PWs) bands (ev): -23.2551 -23.2551 -23.1993 -23.1993 -8.0742 -8.0742 -8.0073 -8.0073 -7.3354 -7.3354 -7.2927 -7.2927 -7.1152 -7.1152 -6.9002 -6.9002 -6.5875 -6.5875 2.3153 2.3153 2.8054 2.8054 2.9513 2.9513 6.2792 6.2792 7.2453 7.2453 8.0464 8.0464 8.8828 8.8828 k = 0.2625-0.1516 0.2143 ( 2986 PWs) bands (ev): -23.2540 -23.2540 -23.2004 -23.2004 -8.0733 -8.0733 -8.0241 -8.0241 -7.3424 -7.3424 -7.2963 -7.2963 -7.1035 -7.1035 -6.8981 -6.8981 -6.5743 -6.5743 2.3020 2.3020 2.8173 2.8173 2.9641 2.9641 6.3646 6.3646 7.2220 7.2220 8.0859 8.0859 8.7611 8.7611 k = 0.2750-0.1588 0.2245 ( 3002 PWs) bands (ev): -23.2529 -23.2529 -23.2015 -23.2015 -8.0726 -8.0726 -8.0408 -8.0408 -7.3486 -7.3486 -7.3000 -7.3000 -7.0918 -7.0918 -6.8960 -6.8960 -6.5618 -6.5618 2.2895 2.2895 2.8293 2.8293 2.9768 2.9768 6.4358 6.4358 7.2150 7.2150 8.1263 8.1263 8.6436 8.6436 k = 0.2875-0.1660 0.2347 ( 2998 PWs) bands (ev): -23.2517 -23.2517 -23.2025 -23.2025 -8.0719 -8.0719 -8.0574 -8.0574 -7.3541 -7.3541 -7.3035 -7.3035 -7.0800 -7.0800 -6.8939 -6.8939 -6.5500 -6.5500 2.2780 2.2780 2.8414 2.8414 2.9893 2.9893 6.4871 6.4871 7.2305 7.2305 8.1677 8.1677 8.5308 8.5308 k = 0.3000-0.1732 0.2449 ( 2994 PWs) bands (ev): -23.2506 -23.2506 -23.2035 -23.2035 -8.0737 -8.0737 -8.0713 -8.0713 -7.3589 -7.3589 -7.3070 -7.3070 -7.0683 -7.0683 -6.8918 -6.8918 -6.5388 -6.5388 2.2675 2.2675 2.8533 2.8533 3.0014 3.0014 6.5148 6.5148 7.2724 7.2724 8.2096 8.2096 8.4230 8.4230 k = 0.3125-0.1804 0.2552 ( 2998 PWs) bands (ev): -23.2495 -23.2495 -23.2045 -23.2045 -8.0897 -8.0897 -8.0709 -8.0709 -7.3631 -7.3631 -7.3104 -7.3104 -7.0567 -7.0567 -6.8898 -6.8898 -6.5284 -6.5284 2.2578 2.2578 2.8651 2.8651 3.0133 3.0133 6.5201 6.5201 7.3398 7.3398 8.2520 8.2520 8.3204 8.3204 k = 0.3250-0.1876 0.2654 ( 2982 PWs) bands (ev): -23.2485 -23.2485 -23.2054 -23.2054 -8.1051 -8.1051 -8.0704 -8.0704 -7.3667 -7.3667 -7.3136 -7.3136 -7.0453 -7.0453 -6.8879 -6.8879 -6.5187 -6.5187 2.2491 2.2491 2.8766 2.8766 3.0246 3.0246 6.5080 6.5080 7.4278 7.4278 8.2233 8.2233 8.2945 8.2945 k = 0.3375-0.1949 0.2756 ( 2994 PWs) bands (ev): -23.2475 -23.2475 -23.2063 -23.2063 -8.1200 -8.1200 -8.0701 -8.0701 -7.3699 -7.3699 -7.3168 -7.3168 -7.0343 -7.0343 -6.8860 -6.8860 -6.5097 -6.5097 2.2414 2.2414 2.8877 2.8877 3.0355 3.0355 6.4844 6.4844 7.5306 7.5306 8.1319 8.1319 8.3368 8.3368 k = 0.3500-0.2021 0.2858 ( 3010 PWs) bands (ev): -23.2465 -23.2465 -23.2072 -23.2072 -8.1341 -8.1341 -8.0700 -8.0700 -7.3726 -7.3726 -7.3198 -7.3198 -7.0237 -7.0237 -6.8843 -6.8843 -6.5013 -6.5013 2.2345 2.2345 2.8983 2.8983 3.0459 3.0459 6.4540 6.4540 7.6436 7.6436 8.0464 8.0464 8.3787 8.3787 k = 0.3625-0.2093 0.2960 ( 3002 PWs) bands (ev): -23.2456 -23.2456 -23.2080 -23.2080 -8.1474 -8.1474 -8.0698 -8.0698 -7.3749 -7.3749 -7.3226 -7.3226 -7.0135 -7.0135 -6.8826 -6.8826 -6.4936 -6.4936 2.2284 2.2284 2.9083 2.9083 3.0556 3.0556 6.4204 6.4204 7.7630 7.7630 7.9670 7.9670 8.4198 8.4198 k = 0.3750-0.2165 0.3062 ( 3010 PWs) bands (ev): -23.2448 -23.2448 -23.2088 -23.2088 -8.1599 -8.1599 -8.0697 -8.0697 -7.3769 -7.3769 -7.3253 -7.3253 -7.0039 -7.0039 -6.8810 -6.8810 -6.4866 -6.4866 2.2232 2.2232 2.9177 2.9177 3.0646 3.0646 6.3858 6.3858 7.8865 7.8865 7.8940 7.8940 8.4597 8.4597 k = 0.3875-0.2237 0.3164 ( 3010 PWs) bands (ev): -23.2440 -23.2440 -23.2095 -23.2095 -8.1715 -8.1715 -8.0697 -8.0697 -7.3786 -7.3786 -7.3278 -7.3278 -6.9950 -6.9950 -6.8796 -6.8796 -6.4803 -6.4803 2.2187 2.2187 2.9264 2.9264 3.0729 3.0729 6.3517 6.3517 7.8274 7.8274 8.0120 8.0120 8.4979 8.4979 k = 0.4000-0.2309 0.3266 ( 3002 PWs) bands (ev): -23.2433 -23.2433 -23.2101 -23.2101 -8.1819 -8.1819 -8.0696 -8.0696 -7.3800 -7.3800 -7.3300 -7.3300 -6.9867 -6.9867 -6.8783 -6.8783 -6.4747 -6.4747 2.2148 2.2148 2.9343 2.9343 3.0805 3.0805 6.3194 6.3194 7.7675 7.7675 8.1379 8.1379 8.5340 8.5340 k = 0.4125-0.2382 0.3368 ( 3006 PWs) bands (ev): -23.2426 -23.2426 -23.2107 -23.2107 -8.1913 -8.1913 -8.0696 -8.0696 -7.3811 -7.3811 -7.3320 -7.3320 -6.9793 -6.9793 -6.8771 -6.8771 -6.4698 -6.4698 2.2116 2.2116 2.9414 2.9414 3.0873 3.0873 6.2895 6.2895 7.7142 7.7142 8.2625 8.2625 8.5675 8.5675 k = 0.4250-0.2454 0.3470 ( 2998 PWs) bands (ev): -23.2420 -23.2420 -23.2112 -23.2112 -8.1996 -8.1996 -8.0697 -8.0697 -7.3821 -7.3821 -7.3338 -7.3338 -6.9727 -6.9727 -6.8761 -6.8761 -6.4655 -6.4655 2.2089 2.2089 2.9477 2.9477 3.0932 3.0932 6.2627 6.2627 7.6679 7.6679 8.3839 8.3839 8.5979 8.5979 k = 0.4375-0.2526 0.3572 ( 3002 PWs) bands (ev): -23.2416 -23.2416 -23.2116 -23.2116 -8.2067 -8.2067 -8.0697 -8.0697 -7.3828 -7.3828 -7.3353 -7.3353 -6.9670 -6.9670 -6.8752 -6.8752 -6.4618 -6.4618 2.2068 2.2068 2.9530 2.9530 3.0983 3.0983 6.2393 6.2393 7.6285 7.6285 8.4999 8.4999 8.6247 8.6247 k = 0.4500-0.2598 0.3674 ( 2998 PWs) bands (ev): -23.2411 -23.2411 -23.2120 -23.2120 -8.2125 -8.2125 -8.0697 -8.0697 -7.3834 -7.3834 -7.3366 -7.3366 -6.9623 -6.9623 -6.8744 -6.8744 -6.4589 -6.4589 2.2051 2.2051 2.9575 2.9575 3.1024 3.1024 6.2199 6.2199 7.5962 7.5962 8.6075 8.6075 8.6474 8.6474 k = 0.4625-0.2670 0.3776 ( 2998 PWs) bands (ev): -23.2408 -23.2408 -23.2123 -23.2123 -8.2170 -8.2170 -8.0698 -8.0698 -7.3838 -7.3838 -7.3376 -7.3376 -6.9586 -6.9586 -6.8738 -6.8738 -6.4566 -6.4566 2.2038 2.2038 2.9609 2.9609 3.1057 3.1057 6.2045 6.2045 7.5709 7.5709 8.6656 8.6656 8.7023 8.7023 k = 0.4750-0.2742 0.3878 ( 2998 PWs) bands (ev): -23.2406 -23.2406 -23.2125 -23.2125 -8.2203 -8.2203 -8.0698 -8.0698 -7.3841 -7.3841 -7.3383 -7.3383 -6.9560 -6.9560 -6.8734 -6.8734 -6.4549 -6.4549 2.2029 2.2029 2.9634 2.9634 3.1081 3.1081 6.1933 6.1933 7.5529 7.5529 8.6789 8.6789 8.7785 8.7785 k = 0.4875-0.2815 0.3980 ( 3010 PWs) bands (ev): -23.2405 -23.2405 -23.2126 -23.2126 -8.2224 -8.2224 -8.0698 -8.0698 -7.3843 -7.3843 -7.3388 -7.3388 -6.9543 -6.9543 -6.8732 -6.8732 -6.4540 -6.4540 2.2024 2.2024 2.9649 2.9649 3.1095 3.1095 6.1866 6.1866 7.5420 7.5420 8.6869 8.6869 8.8289 8.8289 k = 0.5000-0.2887 0.4082 ( 3002 PWs) bands (ev): -23.2405 -23.2405 -23.2126 -23.2126 -8.2230 -8.2230 -8.0698 -8.0698 -7.3844 -7.3844 -7.3389 -7.3389 -6.9538 -6.9538 -6.8731 -6.8731 -6.4537 -6.4537 2.2022 2.2022 2.9654 2.9654 3.1099 3.1099 6.1844 6.1844 7.5384 7.5384 8.6897 8.6897 8.8467 8.8467 k = 0.5000-0.2887 0.4082 ( 3002 PWs) bands (ev): -23.2405 -23.2405 -23.2126 -23.2126 -8.2230 -8.2230 -8.0698 -8.0698 -7.3844 -7.3844 -7.3389 -7.3389 -6.9538 -6.9538 -6.8731 -6.8731 -6.4537 -6.4537 2.2022 2.2022 2.9654 2.9654 3.1099 3.1099 6.1844 6.1844 7.5384 7.5384 8.6897 8.6897 8.8467 8.8467 k = 0.5000-0.2742 0.4185 ( 3010 PWs) bands (ev): -23.2404 -23.2404 -23.2127 -23.2127 -8.2230 -8.2230 -8.0696 -8.0696 -7.3859 -7.3859 -7.3374 -7.3374 -6.9539 -6.9539 -6.8735 -6.8735 -6.4536 -6.4536 2.2034 2.2034 2.9648 2.9648 3.1093 3.1093 6.1852 6.1852 7.5396 7.5396 8.6908 8.6908 8.8437 8.8437 k = 0.5000-0.2598 0.4287 ( 3006 PWs) bands (ev): -23.2403 -23.2403 -23.2128 -23.2128 -8.2231 -8.2231 -8.0687 -8.0687 -7.3899 -7.3899 -7.3334 -7.3334 -6.9541 -6.9541 -6.8745 -6.8745 -6.4534 -6.4534 2.2070 2.2070 2.9630 2.9630 3.1074 3.1074 6.1875 6.1875 7.5433 7.5433 8.6936 8.6936 8.8355 8.8355 k = 0.5000-0.2454 0.4389 ( 3002 PWs) bands (ev): -23.2400 -23.2400 -23.2130 -23.2130 -8.2231 -8.2231 -8.0672 -8.0672 -7.3956 -7.3956 -7.3278 -7.3278 -6.9544 -6.9544 -6.8762 -6.8762 -6.4531 -6.4531 2.2129 2.2129 2.9598 2.9598 3.1043 3.1043 6.1914 6.1914 7.5494 7.5494 8.6960 8.6960 8.8248 8.8248 k = 0.5000-0.2309 0.4491 ( 3002 PWs) bands (ev): -23.2397 -23.2397 -23.2133 -23.2133 -8.2232 -8.2232 -8.0652 -8.0652 -7.4021 -7.4021 -7.3214 -7.3214 -6.9548 -6.9548 -6.8786 -6.8786 -6.4526 -6.4526 2.2211 2.2211 2.9552 2.9552 3.1002 3.1002 6.1967 6.1967 7.5580 7.5580 8.6934 8.6934 8.8169 8.8169 k = 0.5000-0.2165 0.4593 ( 2996 PWs) bands (ev): -23.2393 -23.2393 -23.2137 -23.2137 -8.2233 -8.2233 -8.0628 -8.0628 -7.4091 -7.4091 -7.3145 -7.3145 -6.9554 -6.9554 -6.8816 -6.8816 -6.4521 -6.4521 2.2315 2.2315 2.9490 2.9490 3.0953 3.0953 6.2033 6.2033 7.5690 7.5690 8.6802 8.6802 8.8183 8.8183 k = 0.5000-0.2021 0.4695 ( 2996 PWs) bands (ev): -23.2389 -23.2389 -23.2142 -23.2142 -8.2234 -8.2234 -8.0599 -8.0599 -7.4162 -7.4162 -7.3075 -7.3075 -6.9560 -6.9560 -6.8852 -6.8852 -6.4514 -6.4514 2.2441 2.2441 2.9410 2.9410 3.0899 3.0899 6.2112 6.2112 7.5824 7.5824 8.6545 8.6545 8.8318 8.8318 k = 0.5000-0.1876 0.4797 ( 2998 PWs) bands (ev): -23.2384 -23.2384 -23.2147 -23.2147 -8.2235 -8.2235 -8.0566 -8.0566 -7.4234 -7.4234 -7.3004 -7.3004 -6.9566 -6.9566 -6.8893 -6.8893 -6.4507 -6.4507 2.2587 2.2587 2.9311 2.9311 3.0844 3.0844 6.2201 6.2201 7.5982 7.5982 8.6195 8.6195 8.8552 8.8552 k = 0.5000-0.1732 0.4899 ( 2998 PWs) bands (ev): -23.2377 -23.2377 -23.2153 -23.2153 -8.2235 -8.2235 -8.0531 -8.0531 -7.4304 -7.4304 -7.2934 -7.2934 -6.9573 -6.9573 -6.8938 -6.8938 -6.4499 -6.4499 2.2752 2.2752 2.9192 2.9192 3.0788 3.0788 6.2299 6.2299 7.6163 7.6163 8.5784 8.5784 8.8860 8.8860 k = 0.5000-0.1588 0.5001 ( 2994 PWs) bands (ev): -23.2371 -23.2371 -23.2160 -23.2160 -8.2236 -8.2236 -8.0494 -8.0494 -7.4373 -7.4373 -7.2865 -7.2865 -6.9580 -6.9580 -6.8987 -6.8987 -6.4490 -6.4490 2.2935 2.2935 2.9052 2.9052 3.0736 3.0736 6.2404 6.2404 7.6367 7.6367 8.5334 8.5334 8.9224 8.9224 k = 0.5000-0.1443 0.5103 ( 2998 PWs) bands (ev): -23.2363 -23.2363 -23.2168 -23.2168 -8.2236 -8.2236 -8.0456 -8.0456 -7.4438 -7.4438 -7.2799 -7.2799 -6.9587 -6.9587 -6.9038 -6.9038 -6.4482 -6.4482 2.3134 2.3134 2.8891 2.8891 3.0688 3.0688 6.2513 6.2513 7.6594 7.6594 8.4859 8.4859 8.9636 8.9636 k = 0.5000-0.1299 0.5205 ( 3004 PWs) bands (ev): -23.2356 -23.2356 -23.2176 -23.2176 -8.2237 -8.2237 -8.0418 -8.0418 -7.4501 -7.4501 -7.2736 -7.2736 -6.9592 -6.9592 -6.9091 -6.9091 -6.4473 -6.4473 2.3347 2.3347 2.8712 2.8712 3.0645 3.0645 6.2624 6.2624 7.6843 7.6843 8.4369 8.4369 9.0090 9.0090 k = 0.5000-0.1155 0.5307 ( 2998 PWs) bands (ev): -23.2347 -23.2347 -23.2184 -23.2184 -8.2237 -8.2237 -8.0380 -8.0380 -7.4558 -7.4558 -7.2676 -7.2676 -6.9597 -6.9597 -6.9145 -6.9145 -6.4465 -6.4465 2.3572 2.3572 2.8515 2.8515 3.0608 3.0608 6.2735 6.2735 7.7114 7.7114 8.3871 8.3871 9.0578 9.0578 k = 0.5000-0.1010 0.5409 ( 3014 PWs) bands (ev): -23.2338 -23.2338 -23.2193 -23.2193 -8.2237 -8.2237 -8.0345 -8.0345 -7.4612 -7.4612 -7.2622 -7.2622 -6.9600 -6.9600 -6.9199 -6.9199 -6.4456 -6.4456 2.3805 2.3805 2.8305 2.8305 3.0576 3.0576 6.2841 6.2841 7.7407 7.7407 8.3369 8.3369 9.1092 9.1092 k = 0.5000-0.0866 0.5511 ( 3010 PWs) bands (ev): -23.2329 -23.2329 -23.2203 -23.2203 -8.2237 -8.2237 -8.0311 -8.0311 -7.4659 -7.4659 -7.2572 -7.2572 -6.9601 -6.9601 -6.9250 -6.9250 -6.4449 -6.4449 2.4043 2.4043 2.8085 2.8085 3.0549 3.0549 6.2941 6.2941 7.7720 7.7720 8.2869 8.2869 9.1487 9.1487 k = 0.5000-0.0722 0.5613 ( 3008 PWs) bands (ev): -23.2319 -23.2319 -23.2213 -23.2213 -8.2236 -8.2236 -8.0281 -8.0281 -7.4700 -7.4700 -7.2528 -7.2528 -6.9601 -6.9601 -6.9299 -6.9299 -6.4442 -6.4442 2.4281 2.4281 2.7862 2.7862 3.0527 3.0527 6.3032 6.3032 7.8053 7.8053 8.2373 8.2373 9.1150 9.1150 k = 0.5000-0.0577 0.5715 ( 3012 PWs) bands (ev): -23.2309 -23.2309 -23.2223 -23.2223 -8.2236 -8.2236 -8.0256 -8.0256 -7.4735 -7.4735 -7.2491 -7.2491 -6.9598 -6.9598 -6.9343 -6.9343 -6.4436 -6.4436 2.4513 2.4513 2.7642 2.7642 3.0510 3.0510 6.3110 6.3110 7.8405 7.8405 8.1886 8.1886 9.0820 9.0820 k = 0.5000-0.0433 0.5818 ( 3012 PWs) bands (ev): -23.2298 -23.2298 -23.2233 -23.2233 -8.2236 -8.2236 -8.0235 -8.0235 -7.4762 -7.4762 -7.2461 -7.2461 -6.9594 -6.9594 -6.9381 -6.9381 -6.4432 -6.4432 2.4726 2.4726 2.7436 2.7436 3.0496 3.0496 6.3174 6.3174 7.8774 7.8774 8.1410 8.1410 9.0557 9.0557 k = 0.5000-0.0289 0.5920 ( 3016 PWs) bands (ev): -23.2288 -23.2288 -23.2244 -23.2244 -8.2235 -8.2235 -8.0220 -8.0220 -7.4782 -7.4782 -7.2439 -7.2439 -6.9588 -6.9588 -6.9412 -6.9412 -6.4428 -6.4428 2.4907 2.4907 2.7262 2.7262 3.0487 3.0487 6.3221 6.3221 7.9157 7.9157 8.0949 8.0949 9.0365 9.0365 k = 0.5000-0.0144 0.6022 ( 3024 PWs) bands (ev): -23.2277 -23.2277 -23.2255 -23.2255 -8.2235 -8.2235 -8.0211 -8.0211 -7.4794 -7.4794 -7.2426 -7.2426 -6.9583 -6.9583 -6.9433 -6.9433 -6.4426 -6.4426 2.5032 2.5032 2.7140 2.7140 3.0482 3.0482 6.3250 6.3250 7.9541 7.9541 8.0518 8.0518 9.0249 9.0249 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2235 -8.2235 -8.0208 -8.0208 -7.4798 -7.4798 -7.2422 -7.2422 -6.9580 -6.9580 -6.9441 -6.9441 -6.4425 -6.4425 2.5077 2.5077 2.7096 2.7096 3.0480 3.0480 6.3260 6.3260 7.9799 7.9799 8.0245 8.0245 9.0210 9.0210 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2235 -8.2235 -8.0208 -8.0208 -7.4798 -7.4798 -7.2422 -7.2422 -6.9580 -6.9580 -6.9441 -6.9441 -6.4425 -6.4425 2.5077 2.5077 2.7096 2.7096 3.0480 3.0480 6.3260 6.3260 7.9799 7.9799 8.0245 8.0245 9.0210 9.0210 k = 0.4911 0.0155 0.6124 ( 3026 PWs) bands (ev): -23.2274 -23.2274 -23.2259 -23.2259 -8.2234 -8.2234 -8.0209 -8.0209 -7.4796 -7.4796 -7.2423 -7.2423 -6.9583 -6.9583 -6.9438 -6.9438 -6.4426 -6.4426 2.5055 2.5055 2.7119 2.7119 3.0478 3.0478 6.3263 6.3263 7.9639 7.9639 8.0420 8.0420 9.0192 9.0192 k = 0.4821 0.0309 0.6124 ( 3018 PWs) bands (ev): -23.2281 -23.2281 -23.2251 -23.2251 -8.2229 -8.2229 -8.0211 -8.0211 -7.4791 -7.4791 -7.2427 -7.2427 -6.9590 -6.9590 -6.9432 -6.9432 -6.4428 -6.4428 2.4994 2.4994 2.7184 2.7184 3.0473 3.0473 6.3269 6.3269 7.9360 7.9360 8.0748 8.0748 9.0149 9.0149 k = 0.4732 0.0464 0.6124 ( 3022 PWs) bands (ev): -23.2287 -23.2287 -23.2245 -23.2245 -8.2222 -8.2222 -8.0215 -8.0215 -7.4784 -7.4784 -7.2433 -7.2433 -6.9599 -6.9599 -6.9425 -6.9425 -6.4431 -6.4431 2.4903 2.4903 2.7281 2.7281 3.0463 3.0463 6.3279 6.3279 7.9068 7.9068 8.1127 8.1127 9.0096 9.0096 k = 0.4643 0.0619 0.6124 ( 3020 PWs) bands (ev): -23.2293 -23.2293 -23.2239 -23.2239 -8.2213 -8.2213 -8.0220 -8.0220 -7.4774 -7.4774 -7.2442 -7.2442 -6.9608 -6.9608 -6.9417 -6.9417 -6.4434 -6.4434 2.4795 2.4795 2.7398 2.7398 3.0451 3.0451 6.3289 6.3289 7.8784 7.8784 8.1539 8.1539 9.0041 9.0041 k = 0.4554 0.0773 0.6124 ( 3010 PWs) bands (ev): -23.2299 -23.2299 -23.2233 -23.2233 -8.2203 -8.2203 -8.0226 -8.0226 -7.4762 -7.4762 -7.2451 -7.2451 -6.9618 -6.9618 -6.9410 -6.9410 -6.4438 -6.4438 2.4679 2.4679 2.7528 2.7528 3.0434 3.0434 6.3299 6.3299 7.8515 7.8515 8.1980 8.1980 8.9993 8.9993 k = 0.4464 0.0928 0.6124 ( 3010 PWs) bands (ev): -23.2304 -23.2304 -23.2228 -23.2228 -8.2192 -8.2192 -8.0232 -8.0232 -7.4749 -7.4749 -7.2463 -7.2463 -6.9626 -6.9626 -6.9403 -6.9403 -6.4442 -6.4442 2.4561 2.4561 2.7662 2.7662 3.0415 3.0415 6.3309 6.3309 7.8266 7.8266 8.2442 8.2442 8.9953 8.9953 k = 0.4375 0.1083 0.6124 ( 3012 PWs) bands (ev): -23.2309 -23.2309 -23.2224 -23.2224 -8.2181 -8.2181 -8.0238 -8.0238 -7.4736 -7.4736 -7.2474 -7.2474 -6.9634 -6.9634 -6.9397 -6.9397 -6.4446 -6.4446 2.4448 2.4448 2.7794 2.7794 3.0393 3.0393 6.3317 6.3317 7.8042 7.8042 8.2921 8.2921 8.9923 8.9923 k = 0.4286 0.1237 0.6124 ( 3010 PWs) bands (ev): -23.2312 -23.2312 -23.2220 -23.2220 -8.2170 -8.2170 -8.0244 -8.0244 -7.4723 -7.4723 -7.2486 -7.2486 -6.9641 -6.9641 -6.9392 -6.9392 -6.4450 -6.4450 2.4344 2.4344 2.7920 2.7920 3.0370 3.0370 6.3324 6.3324 7.7845 7.7845 8.3411 8.3411 8.9902 8.9902 k = 0.4196 0.1392 0.6124 ( 3011 PWs) bands (ev): -23.2316 -23.2316 -23.2216 -23.2216 -8.2160 -8.2160 -8.0250 -8.0250 -7.4711 -7.4711 -7.2497 -7.2497 -6.9647 -6.9647 -6.9387 -6.9387 -6.4453 -6.4453 2.4252 2.4252 2.8034 2.8034 3.0346 3.0346 6.3329 6.3329 7.7676 7.7676 8.3904 8.3904 8.9890 8.9890 k = 0.4107 0.1546 0.6124 ( 3006 PWs) bands (ev): -23.2318 -23.2318 -23.2214 -23.2214 -8.2151 -8.2151 -8.0255 -8.0255 -7.4700 -7.4700 -7.2507 -7.2507 -6.9652 -6.9652 -6.9384 -6.9384 -6.4456 -6.4456 2.4174 2.4174 2.8134 2.8134 3.0323 3.0323 6.3332 6.3332 7.7538 7.7538 8.4387 8.4387 8.9882 8.9882 k = 0.4018 0.1701 0.6124 ( 3006 PWs) bands (ev): -23.2321 -23.2321 -23.2211 -23.2211 -8.2143 -8.2143 -8.0260 -8.0260 -7.4691 -7.4691 -7.2516 -7.2516 -6.9655 -6.9655 -6.9381 -6.9381 -6.4459 -6.4459 2.4111 2.4111 2.8217 2.8217 3.0302 3.0302 6.3334 6.3334 7.7429 7.7429 8.4840 8.4840 8.9864 8.9864 k = 0.3929 0.1856 0.6124 ( 3012 PWs) bands (ev): -23.2322 -23.2322 -23.2210 -23.2210 -8.2138 -8.2138 -8.0263 -8.0263 -7.4685 -7.4685 -7.2522 -7.2522 -6.9658 -6.9658 -6.9379 -6.9379 -6.4461 -6.4461 2.4066 2.4066 2.8278 2.8278 3.0286 3.0286 6.3335 6.3335 7.7352 7.7352 8.5231 8.5231 8.9590 8.9590 k = 0.3839 0.2010 0.6124 ( 3009 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2134 -8.2134 -8.0265 -8.0265 -7.4680 -7.4680 -7.2526 -7.2526 -6.9659 -6.9659 -6.9378 -6.9378 -6.4462 -6.4462 2.4038 2.4038 2.8316 2.8316 3.0275 3.0275 6.3336 6.3336 7.7305 7.7305 8.5509 8.5509 8.9312 8.9312 k = 0.3750 0.2165 0.6124 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.3750 0.2165 0.6124 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.3661 0.2114 0.5978 ( 3008 PWs) bands (ev): -23.2312 -23.2312 -23.2220 -23.2220 -8.2105 -8.2105 -8.0222 -8.0222 -7.4724 -7.4724 -7.2469 -7.2469 -6.9676 -6.9676 -6.9463 -6.9463 -6.4461 -6.4461 2.4259 2.4259 2.8150 2.8150 3.0194 3.0194 6.3550 6.3550 7.7464 7.7464 8.5480 8.5480 8.9126 8.9126 k = 0.3571 0.2062 0.5832 ( 3012 PWs) bands (ev): -23.2301 -23.2301 -23.2232 -23.2232 -8.2071 -8.2071 -8.0181 -8.0181 -7.4764 -7.4764 -7.2413 -7.2413 -6.9693 -6.9693 -6.9551 -6.9551 -6.4462 -6.4462 2.4485 2.4485 2.7972 2.7972 3.0117 3.0117 6.3776 6.3776 7.7618 7.7618 8.5387 8.5387 8.8385 8.8385 k = 0.3482 0.2010 0.5686 ( 3012 PWs) bands (ev): -23.2288 -23.2288 -23.2245 -23.2245 -8.2033 -8.2033 -8.0141 -8.0141 -7.4797 -7.4797 -7.2360 -7.2360 -6.9718 -6.9718 -6.9634 -6.9634 -6.4465 -6.4465 2.4700 2.4700 2.7800 2.7800 3.0041 3.0041 6.4014 6.4014 7.7744 7.7744 8.5336 8.5336 8.7660 8.7660 k = 0.3393 0.1959 0.5541 ( 3024 PWs) bands (ev): -23.2276 -23.2276 -23.2258 -23.2258 -8.1990 -8.1990 -8.0104 -8.0104 -7.4823 -7.4823 -7.2311 -7.2311 -6.9773 -6.9773 -6.9691 -6.9691 -6.4473 -6.4473 2.4898 2.4898 2.7640 2.7640 2.9965 2.9965 6.4263 6.4263 7.7836 7.7836 8.5328 8.5328 8.6956 8.6956 k = 0.3304 0.1907 0.5395 ( 3024 PWs) bands (ev): -23.2272 -23.2272 -23.2263 -23.2263 -8.1942 -8.1942 -8.0070 -8.0070 -7.4842 -7.4842 -7.2264 -7.2264 -6.9861 -6.9861 -6.9715 -6.9715 -6.4483 -6.4483 2.5071 2.5071 2.7498 2.7498 2.9890 2.9890 6.4521 6.4521 7.7888 7.7888 8.5368 8.5368 8.6274 8.6274 k = 0.3214 0.1856 0.5249 ( 3010 PWs) bands (ev): -23.2286 -23.2286 -23.2249 -23.2249 -8.1888 -8.1888 -8.0038 -8.0038 -7.4853 -7.4853 -7.2221 -7.2221 -6.9958 -6.9958 -6.9731 -6.9731 -6.4499 -6.4499 2.5207 2.5207 2.7386 2.7386 2.9816 2.9816 6.4785 6.4785 7.7893 7.7893 8.5456 8.5456 8.5618 8.5618 k = 0.3125 0.1804 0.5103 ( 3010 PWs) bands (ev): -23.2300 -23.2300 -23.2235 -23.2235 -8.1830 -8.1830 -8.0010 -8.0010 -7.4856 -7.4856 -7.2182 -7.2182 -7.0059 -7.0059 -6.9743 -6.9743 -6.4518 -6.4518 2.5298 2.5298 2.7310 2.7310 2.9744 2.9744 6.5052 6.5052 7.7847 7.7847 8.4981 8.4981 8.5600 8.5600 k = 0.3036 0.1753 0.4957 ( 3008 PWs) bands (ev): -23.2315 -23.2315 -23.2220 -23.2220 -8.1767 -8.1767 -7.9985 -7.9985 -7.4851 -7.4851 -7.2146 -7.2146 -7.0163 -7.0163 -6.9753 -6.9753 -6.4544 -6.4544 2.5337 2.5337 2.7278 2.7278 2.9673 2.9673 6.5315 6.5315 7.7749 7.7749 8.4372 8.4372 8.5793 8.5793 k = 0.2946 0.1701 0.4811 ( 3008 PWs) bands (ev): -23.2330 -23.2330 -23.2206 -23.2206 -8.1699 -8.1699 -7.9963 -7.9963 -7.4838 -7.4838 -7.2113 -7.2113 -7.0267 -7.0267 -6.9761 -6.9761 -6.4574 -6.4574 2.5325 2.5325 2.7286 2.7286 2.9605 2.9605 6.5569 6.5569 7.7598 7.7598 8.3787 8.3787 8.6041 8.6041 k = 0.2857 0.1650 0.4666 ( 3014 PWs) bands (ev): -23.2346 -23.2346 -23.2191 -23.2191 -8.1628 -8.1628 -7.9944 -7.9944 -7.4817 -7.4817 -7.2085 -7.2085 -7.0372 -7.0372 -6.9767 -6.9767 -6.4611 -6.4611 2.5270 2.5270 2.7327 2.7327 2.9540 2.9540 6.5805 6.5805 7.7400 7.7400 8.3228 8.3228 8.6345 8.6345 k = 0.2768 0.1598 0.4520 ( 3010 PWs) bands (ev): -23.2362 -23.2362 -23.2176 -23.2176 -8.1552 -8.1552 -7.9927 -7.9927 -7.4787 -7.4787 -7.2061 -7.2061 -7.0478 -7.0478 -6.9770 -6.9770 -6.4654 -6.4654 2.5185 2.5185 2.7386 2.7386 2.9478 2.9478 6.6009 6.6009 7.7162 7.7162 8.2694 8.2694 8.6706 8.6706 k = 0.2679 0.1546 0.4374 ( 3000 PWs) bands (ev): -23.2377 -23.2377 -23.2161 -23.2161 -8.1474 -8.1474 -7.9911 -7.9911 -7.4749 -7.4749 -7.2040 -7.2040 -7.0583 -7.0583 -6.9771 -6.9771 -6.4704 -6.4704 2.5081 2.5081 2.7452 2.7452 2.9422 2.9422 6.6169 6.6169 7.6901 7.6901 8.2186 8.2186 8.7124 8.7124 k = 0.2589 0.1495 0.4228 ( 3004 PWs) bands (ev): -23.2393 -23.2393 -23.2146 -23.2146 -8.1394 -8.1394 -7.9897 -7.9897 -7.4702 -7.4702 -7.2023 -7.2023 -7.0688 -7.0688 -6.9769 -6.9769 -6.4762 -6.4762 2.4969 2.4969 2.7514 2.7514 2.9370 2.9370 6.6265 6.6265 7.6635 7.6635 8.1703 8.1703 8.7599 8.7599 k = 0.2500 0.1443 0.4082 ( 3008 PWs) bands (ev): -23.2409 -23.2409 -23.2131 -23.2131 -8.1314 -8.1314 -7.9883 -7.9883 -7.4648 -7.4648 -7.2010 -7.2010 -7.0792 -7.0792 -6.9765 -6.9765 -6.4826 -6.4826 2.4856 2.4856 2.7566 2.7566 2.9323 2.9323 6.6277 6.6277 7.6388 7.6388 8.1245 8.1245 8.8133 8.8133 k = 0.2411 0.1392 0.3937 ( 3000 PWs) bands (ev): -23.2425 -23.2425 -23.2115 -23.2115 -8.1233 -8.1233 -7.9867 -7.9867 -7.4585 -7.4585 -7.2001 -7.2001 -7.0895 -7.0895 -6.9758 -6.9758 -6.4899 -6.4899 2.4747 2.4747 2.7604 2.7604 2.9280 2.9280 6.6185 6.6185 7.6183 7.6183 8.0811 8.0811 8.8723 8.8723 k = 0.2321 0.1340 0.3791 ( 3004 PWs) bands (ev): -23.2441 -23.2441 -23.2100 -23.2100 -8.1155 -8.1155 -7.9848 -7.9848 -7.4515 -7.4515 -7.1995 -7.1995 -7.0996 -7.0996 -6.9749 -6.9749 -6.4980 -6.4980 2.4645 2.4645 2.7626 2.7626 2.9240 2.9240 6.5973 6.5973 7.6042 7.6042 8.0402 8.0402 8.9370 8.9370 k = 0.2232 0.1289 0.3645 ( 3008 PWs) bands (ev): -23.2457 -23.2457 -23.2085 -23.2085 -8.1080 -8.1080 -7.9823 -7.9823 -7.4437 -7.4437 -7.1993 -7.1993 -7.1095 -7.1095 -6.9737 -6.9737 -6.5070 -6.5070 2.4555 2.4555 2.7633 2.7633 2.9203 2.9203 6.5633 6.5633 7.5978 7.5978 8.0016 8.0016 8.9457 8.9457 k = 0.2143 0.1237 0.3499 ( 3004 PWs) bands (ev): -23.2473 -23.2473 -23.2070 -23.2070 -8.1012 -8.1012 -7.9792 -7.9792 -7.4352 -7.4352 -7.1993 -7.1993 -7.1193 -7.1193 -6.9722 -6.9722 -6.5167 -6.5167 2.4477 2.4477 2.7626 2.7626 2.9165 2.9165 6.5164 6.5164 7.5992 7.5992 7.9655 7.9655 8.9133 8.9133 k = 0.2054 0.1186 0.3353 ( 3004 PWs) bands (ev): -23.2489 -23.2489 -23.2055 -23.2055 -8.0951 -8.0951 -7.9753 -7.9753 -7.4260 -7.4260 -7.1996 -7.1996 -7.1288 -7.1288 -6.9705 -6.9705 -6.5274 -6.5274 2.4413 2.4413 2.7607 2.7607 2.9125 2.9125 6.4578 6.4578 7.6077 7.6077 7.9316 7.9316 8.8860 8.8860 k = 0.1964 0.1134 0.3208 ( 2994 PWs) bands (ev): -23.2504 -23.2504 -23.2041 -23.2041 -8.0900 -8.0900 -7.9703 -7.9703 -7.4161 -7.4161 -7.2002 -7.2002 -7.1381 -7.1381 -6.9686 -6.9686 -6.5389 -6.5389 2.4364 2.4364 2.7578 2.7578 2.9082 2.9082 6.3890 6.3890 7.6217 7.6217 7.8999 7.8999 8.8647 8.8647 k = 0.1875 0.1083 0.3062 ( 3006 PWs) bands (ev): -23.2519 -23.2519 -23.2027 -23.2027 -8.0860 -8.0860 -7.9643 -7.9643 -7.4056 -7.4056 -7.2009 -7.2009 -7.1470 -7.1470 -6.9666 -6.9666 -6.5514 -6.5514 2.4330 2.4330 2.7541 2.7541 2.9034 2.9034 6.3121 6.3121 7.6392 7.6392 7.8705 7.8705 8.8499 8.8499 k = 0.1786 0.1031 0.2916 ( 2988 PWs) bands (ev): -23.2534 -23.2534 -23.2013 -23.2013 -8.0829 -8.0829 -7.9572 -7.9572 -7.3943 -7.3943 -7.2018 -7.2018 -7.1557 -7.1557 -6.9643 -6.9643 -6.5647 -6.5647 2.4313 2.4313 2.7501 2.7501 2.8981 2.8981 6.2287 6.2287 7.6580 7.6580 7.8431 7.8431 8.8426 8.8426 k = 0.1696 0.0979 0.2770 ( 2992 PWs) bands (ev): -23.2548 -23.2548 -23.1999 -23.1999 -8.0809 -8.0809 -7.9492 -7.9492 -7.3825 -7.3825 -7.2027 -7.2027 -7.1640 -7.1640 -6.9620 -6.9620 -6.5789 -6.5789 2.4310 2.4310 2.7458 2.7458 2.8922 2.8922 6.1408 6.1408 7.6764 7.6764 7.8178 7.8178 8.8435 8.8435 k = 0.1607 0.0928 0.2624 ( 2988 PWs) bands (ev): -23.2562 -23.2562 -23.1986 -23.1986 -8.0798 -8.0798 -7.9404 -7.9404 -7.3701 -7.3701 -7.2037 -7.2037 -7.1719 -7.1719 -6.9595 -6.9595 -6.5940 -6.5940 2.4323 2.4323 2.7415 2.7415 2.8857 2.8857 6.0498 6.0498 7.6926 7.6926 7.7946 7.7946 8.8532 8.8532 k = 0.1518 0.0876 0.2479 ( 2988 PWs) bands (ev): -23.2576 -23.2576 -23.1973 -23.1973 -8.0794 -8.0794 -7.9310 -7.9310 -7.3572 -7.3572 -7.2047 -7.2047 -7.1795 -7.1795 -6.9569 -6.9569 -6.6100 -6.6100 2.4349 2.4349 2.7375 2.7375 2.8787 2.8787 5.9570 5.9570 7.7056 7.7056 7.7733 7.7733 8.8721 8.8721 k = 0.1429 0.0825 0.2333 ( 2982 PWs) bands (ev): -23.2589 -23.2589 -23.1961 -23.1961 -8.0796 -8.0796 -7.9211 -7.9211 -7.3438 -7.3438 -7.2055 -7.2055 -7.1866 -7.1866 -6.9543 -6.9543 -6.6268 -6.6268 2.4388 2.4388 2.7339 2.7339 2.8713 2.8713 5.8636 5.8636 7.7144 7.7144 7.7540 7.7540 8.9001 8.9001 k = 0.1339 0.0773 0.2187 ( 2994 PWs) bands (ev): -23.2601 -23.2601 -23.1950 -23.1950 -8.0803 -8.0803 -7.9111 -7.9111 -7.3301 -7.3301 -7.2063 -7.2063 -7.1931 -7.1931 -6.9517 -6.9517 -6.6445 -6.6445 2.4436 2.4436 2.7309 2.7309 2.8636 2.8636 5.7705 5.7705 7.7184 7.7184 7.7370 7.7370 8.9367 8.9367 k = 0.1250 0.0722 0.2041 ( 2984 PWs) bands (ev): -23.2613 -23.2613 -23.1939 -23.1939 -8.0813 -8.0813 -7.9010 -7.9010 -7.3162 -7.3162 -7.2074 -7.2074 -7.1984 -7.1984 -6.9491 -6.9491 -6.6628 -6.6628 2.4493 2.4493 2.7288 2.7288 2.8556 2.8556 5.6786 5.6786 7.7150 7.7150 7.7250 7.7250 8.9813 8.9813 k = 0.1161 0.0670 0.1895 ( 2984 PWs) bands (ev): -23.2624 -23.2624 -23.1928 -23.1928 -8.0826 -8.0826 -7.8910 -7.8910 -7.3025 -7.3025 -7.2100 -7.2100 -7.2008 -7.2008 -6.9465 -6.9465 -6.6820 -6.6820 2.4555 2.4555 2.7278 2.7278 2.8476 2.8476 5.5887 5.5887 7.7032 7.7032 7.7196 7.7196 9.0327 9.0327 k = 0.1071 0.0619 0.1750 ( 2988 PWs) bands (ev): -23.2635 -23.2635 -23.1919 -23.1919 -8.0840 -8.0840 -7.8813 -7.8813 -7.2894 -7.2894 -7.2144 -7.2144 -7.1997 -7.1997 -6.9441 -6.9441 -6.7018 -6.7018 2.4619 2.4619 2.7280 2.7280 2.8396 2.8396 5.5017 5.5017 7.6907 7.6907 7.7134 7.7134 9.0896 9.0896 k = 0.0982 0.0567 0.1604 ( 2994 PWs) bands (ev): -23.2645 -23.2645 -23.1910 -23.1910 -8.0855 -8.0855 -7.8720 -7.8720 -7.2776 -7.2776 -7.2193 -7.2193 -7.1958 -7.1958 -6.9417 -6.9417 -6.7222 -6.7222 2.4683 2.4683 2.7295 2.7295 2.8318 2.8318 5.4181 5.4181 7.6792 7.6792 7.7053 7.7053 9.1506 9.1506 k = 0.0893 0.0515 0.1458 ( 3006 PWs) bands (ev): -23.2654 -23.2654 -23.1902 -23.1902 -8.0870 -8.0870 -7.8632 -7.8632 -7.2677 -7.2677 -7.2240 -7.2240 -7.1889 -7.1889 -6.9394 -6.9394 -6.7432 -6.7432 2.4742 2.4742 2.7324 2.7324 2.8243 2.8243 5.3386 5.3386 7.6691 7.6691 7.6959 7.6959 9.2142 9.2142 k = 0.0804 0.0464 0.1312 ( 3006 PWs) bands (ev): -23.2662 -23.2662 -23.1894 -23.1894 -8.0885 -8.0885 -7.8550 -7.8550 -7.2602 -7.2602 -7.2283 -7.2283 -7.1789 -7.1789 -6.9373 -6.9373 -6.7646 -6.7646 2.4796 2.4796 2.7367 2.7367 2.8172 2.8172 5.2640 5.2640 7.6601 7.6601 7.6856 7.6856 9.2787 9.2787 k = 0.0714 0.0412 0.1166 ( 3008 PWs) bands (ev): -23.2670 -23.2670 -23.1887 -23.1887 -8.0899 -8.0899 -7.8475 -7.8475 -7.2550 -7.2550 -7.2322 -7.2322 -7.1659 -7.1659 -6.9353 -6.9353 -6.7864 -6.7864 2.4843 2.4843 2.7421 2.7421 2.8106 2.8106 5.1949 5.1949 7.6523 7.6523 7.6751 7.6751 9.3425 9.3425 k = 0.0625 0.0361 0.1021 ( 3004 PWs) bands (ev): -23.2676 -23.2676 -23.1881 -23.1881 -8.0912 -8.0912 -7.8406 -7.8406 -7.2518 -7.2518 -7.2357 -7.2357 -7.1504 -7.1504 -6.9335 -6.9335 -6.8084 -6.8084 2.4882 2.4882 2.7486 2.7486 2.8045 2.8045 5.1318 5.1318 7.6457 7.6457 7.6649 7.6649 9.4035 9.4035 k = 0.0536 0.0309 0.0875 ( 3004 PWs) bands (ev): -23.2682 -23.2682 -23.1876 -23.1876 -8.0924 -8.0924 -7.8346 -7.8346 -7.2498 -7.2498 -7.2388 -7.2388 -7.1333 -7.1333 -6.9319 -6.9319 -6.8303 -6.8303 2.4912 2.4912 2.7556 2.7556 2.7991 2.7991 5.0755 5.0755 7.6401 7.6401 7.6553 7.6553 9.4596 9.4596 k = 0.0446 0.0258 0.0729 ( 3000 PWs) bands (ev): -23.2687 -23.2687 -23.1871 -23.1871 -8.0934 -8.0934 -7.8294 -7.8294 -7.2486 -7.2486 -7.2414 -7.2414 -7.1152 -7.1152 -6.9306 -6.9306 -6.8520 -6.8520 2.4935 2.4935 2.7627 2.7627 2.7945 2.7945 5.0266 5.0266 7.6354 7.6354 7.6466 7.6466 9.5079 9.5079 k = 0.0357 0.0206 0.0583 ( 2990 PWs) bands (ev): -23.2691 -23.2691 -23.1867 -23.1867 -8.0943 -8.0943 -7.8252 -7.8252 -7.2479 -7.2479 -7.2435 -7.2435 -7.0968 -7.0968 -6.9294 -6.9294 -6.8731 -6.8731 2.4952 2.4952 2.7694 2.7694 2.7906 2.7906 4.9857 4.9857 7.6317 7.6317 7.6392 7.6392 9.5452 9.5452 k = 0.0268 0.0155 0.0437 ( 2986 PWs) bands (ev): -23.2694 -23.2694 -23.1863 -23.1863 -8.0949 -8.0949 -7.8219 -7.8219 -7.2475 -7.2475 -7.2451 -7.2451 -7.0791 -7.0791 -6.9286 -6.9286 -6.8929 -6.8929 2.4964 2.4964 2.7753 2.7753 2.7876 2.7876 4.9532 4.9532 7.6289 7.6289 7.6333 7.6333 9.5694 9.5694 k = 0.0179 0.0103 0.0292 ( 2983 PWs) bands (ev): -23.2697 -23.2697 -23.1861 -23.1861 -8.0954 -8.0954 -7.8195 -7.8195 -7.2473 -7.2473 -7.2463 -7.2463 -7.0632 -7.0632 -6.9279 -6.9279 -6.9102 -6.9102 2.4971 2.4971 2.7798 2.7798 2.7854 2.7854 4.9297 4.9297 7.6269 7.6269 7.6289 7.6289 9.5820 9.5820 k = 0.0089 0.0052 0.0146 ( 2975 PWs) bands (ev): -23.2698 -23.2698 -23.1860 -23.1860 -8.0957 -8.0957 -7.8180 -7.8180 -7.2472 -7.2472 -7.2469 -7.2469 -7.0515 -7.0515 -6.9275 -6.9275 -6.9227 -6.9227 2.4975 2.4975 2.7826 2.7826 2.7841 2.7841 4.9154 4.9154 7.6257 7.6257 7.6262 7.6262 9.5874 9.5874 k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -23.2699 -23.2699 -23.1859 -23.1859 -8.0958 -8.0958 -7.8175 -7.8175 -7.2472 -7.2472 -7.2472 -7.2472 -7.0470 -7.0470 -6.9274 -6.9274 -6.9274 -6.9274 2.4976 2.4976 2.7836 2.7836 2.7836 2.7836 4.9106 4.9106 7.6253 7.6253 7.6253 7.6253 9.5888 9.5888 k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): -23.2699 -23.2699 -23.1859 -23.1859 -8.0958 -8.0958 -7.8175 -7.8175 -7.2472 -7.2472 -7.2472 -7.2472 -7.0470 -7.0470 -6.9274 -6.9274 -6.9274 -6.9274 2.4976 2.4976 2.7836 2.7836 2.7836 2.7836 4.9106 4.9106 7.6253 7.6253 7.6253 7.6253 9.5888 9.5888 k = 0.0143 0.0082 0.0058 ( 2975 PWs) bands (ev): -23.2698 -23.2698 -23.1860 -23.1860 -8.0957 -8.0957 -7.8180 -7.8180 -7.2471 -7.2471 -7.2471 -7.2471 -7.0513 -7.0513 -6.9276 -6.9276 -6.9228 -6.9228 2.4975 2.4975 2.7827 2.7827 2.7840 2.7840 4.9152 4.9152 7.6259 7.6259 7.6260 7.6260 9.5874 9.5874 k = 0.0286 0.0165 0.0117 ( 2987 PWs) bands (ev): -23.2697 -23.2697 -23.1861 -23.1861 -8.0954 -8.0954 -7.8194 -7.8194 -7.2470 -7.2470 -7.2467 -7.2467 -7.0626 -7.0626 -6.9282 -6.9282 -6.9106 -6.9106 2.4971 2.4971 2.7800 2.7800 2.7852 2.7852 4.9289 4.9289 7.6277 7.6277 7.6280 7.6280 9.5819 9.5819 k = 0.0429 0.0247 0.0175 ( 2993 PWs) bands (ev): -23.2695 -23.2695 -23.1864 -23.1864 -8.0950 -8.0950 -7.8217 -7.8217 -7.2467 -7.2467 -7.2460 -7.2460 -7.0779 -7.0779 -6.9291 -6.9291 -6.8936 -6.8936 2.4964 2.4964 2.7758 2.7758 2.7871 2.7871 4.9515 4.9515 7.6306 7.6306 7.6312 7.6312 9.5679 9.5679 k = 0.0571 0.0330 0.0233 ( 2993 PWs) bands (ev): -23.2691 -23.2691 -23.1867 -23.1867 -8.0943 -8.0943 -7.8248 -7.8248 -7.2465 -7.2465 -7.2451 -7.2451 -7.0950 -7.0950 -6.9304 -6.9304 -6.8740 -6.8740 2.4954 2.4954 2.7703 2.7703 2.7899 2.7899 4.9827 4.9827 7.6347 7.6347 7.6358 7.6358 9.5401 9.5401 k = 0.0714 0.0412 0.0292 ( 2999 PWs) bands (ev): -23.2688 -23.2688 -23.1870 -23.1870 -8.0935 -8.0935 -7.8289 -7.8289 -7.2464 -7.2464 -7.2440 -7.2440 -7.1126 -7.1126 -6.9321 -6.9321 -6.8532 -6.8532 2.4940 2.4940 2.7640 2.7640 2.7933 2.7933 5.0220 5.0220 7.6400 7.6400 7.6418 7.6418 9.4976 9.4976 k = 0.0857 0.0495 0.0350 ( 2993 PWs) bands (ev): -23.2683 -23.2683 -23.1875 -23.1875 -8.0925 -8.0925 -7.8338 -7.8338 -7.2467 -7.2467 -7.2425 -7.2425 -7.1299 -7.1299 -6.9342 -6.9342 -6.8315 -6.8315 2.4920 2.4920 2.7571 2.7571 2.7975 2.7975 5.0689 5.0689 7.6466 7.6466 7.6490 7.6490 9.4436 9.4436 k = 0.1000 0.0577 0.0408 ( 2993 PWs) bands (ev): -23.2677 -23.2677 -23.1880 -23.1880 -8.0913 -8.0913 -7.8394 -7.8394 -7.2479 -7.2479 -7.2408 -7.2408 -7.1459 -7.1459 -6.9366 -6.9366 -6.8096 -6.8096 2.4895 2.4895 2.7502 2.7502 2.8024 2.8024 5.1229 5.1229 7.6544 7.6544 7.6577 7.6577 9.3817 9.3817 k = 0.1143 0.0660 0.0467 ( 2990 PWs) bands (ev): -23.2670 -23.2670 -23.1886 -23.1886 -8.0900 -8.0900 -7.8457 -7.8457 -7.2505 -7.2505 -7.2388 -7.2388 -7.1600 -7.1600 -6.9393 -6.9393 -6.7876 -6.7876 2.4864 2.4864 2.7437 2.7437 2.8079 2.8079 5.1833 5.1833 7.6634 7.6634 7.6677 7.6677 9.3144 9.3144 k = 0.1286 0.0742 0.0525 ( 2996 PWs) bands (ev): -23.2663 -23.2663 -23.1893 -23.1893 -8.0886 -8.0886 -7.8527 -7.8527 -7.2552 -7.2552 -7.2366 -7.2366 -7.1713 -7.1713 -6.9425 -6.9425 -6.7658 -6.7658 2.4826 2.4826 2.7379 2.7379 2.8140 2.8140 5.2495 5.2495 7.6738 7.6738 7.6791 7.6791 9.2437 9.2437 k = 0.1429 0.0825 0.0583 ( 2990 PWs) bands (ev): -23.2655 -23.2655 -23.1900 -23.1900 -8.0871 -8.0871 -7.8603 -7.8603 -7.2626 -7.2626 -7.2342 -7.2342 -7.1792 -7.1792 -6.9459 -6.9459 -6.7442 -6.7442 2.4782 2.4782 2.7332 2.7332 2.8208 2.8208 5.3208 5.3208 7.6855 7.6855 7.6919 7.6919 9.1711 9.1711 k = 0.1571 0.0907 0.0642 ( 2990 PWs) bands (ev): -23.2646 -23.2646 -23.1908 -23.1908 -8.0855 -8.0855 -7.8683 -7.8683 -7.2724 -7.2724 -7.2314 -7.2314 -7.1837 -7.1837 -6.9497 -6.9497 -6.7231 -6.7231 2.4733 2.4733 2.7296 2.7296 2.8280 2.8280 5.3966 5.3966 7.6984 7.6984 7.7060 7.7060 9.0975 9.0975 k = 0.1714 0.0990 0.0700 ( 2990 PWs) bands (ev): -23.2636 -23.2636 -23.1917 -23.1917 -8.0838 -8.0838 -7.8767 -7.8767 -7.2842 -7.2842 -7.2285 -7.2285 -7.1856 -7.1856 -6.9538 -6.9538 -6.7024 -6.7024 2.4680 2.4680 2.7274 2.7274 2.8357 2.8357 5.4763 5.4763 7.7127 7.7127 7.7216 7.7216 9.0237 9.0237 k = 0.1857 0.1072 0.0758 ( 2984 PWs) bands (ev): -23.2626 -23.2626 -23.1927 -23.1927 -8.0822 -8.0822 -7.8855 -7.8855 -7.2972 -7.2972 -7.2252 -7.2252 -7.1853 -7.1853 -6.9582 -6.9582 -6.6823 -6.6823 2.4624 2.4624 2.7265 2.7265 2.8438 2.8438 5.5592 5.5592 7.7284 7.7284 7.7385 7.7385 8.9505 8.9505 k = 0.2000 0.1155 0.0816 ( 2981 PWs) bands (ev): -23.2615 -23.2615 -23.1937 -23.1937 -8.0806 -8.0806 -7.8944 -7.8944 -7.3107 -7.3107 -7.2217 -7.2217 -7.1838 -7.1838 -6.9629 -6.9629 -6.6629 -6.6629 2.4568 2.4568 2.7268 2.7268 2.8523 2.8523 5.6445 5.6445 7.7453 7.7453 7.7568 7.7568 8.8780 8.8780 k = 0.2143 0.1237 0.0875 ( 2971 PWs) bands (ev): -23.2603 -23.2603 -23.1948 -23.1948 -8.0791 -8.0791 -7.9033 -7.9033 -7.3242 -7.3242 -7.2180 -7.2180 -7.1814 -7.1814 -6.9678 -6.9678 -6.6441 -6.6441 2.4513 2.4513 2.7283 2.7283 2.8610 2.8610 5.7318 5.7318 7.7636 7.7636 7.7764 7.7764 8.8063 8.8063 k = 0.2286 0.1320 0.0933 ( 2977 PWs) bands (ev): -23.2590 -23.2590 -23.1960 -23.1960 -8.0777 -8.0777 -7.9122 -7.9122 -7.3376 -7.3376 -7.2141 -7.2141 -7.1783 -7.1783 -6.9730 -6.9730 -6.6261 -6.6261 2.4462 2.4462 2.7307 2.7307 2.8700 2.8700 5.8202 5.8202 7.7831 7.7831 7.7972 7.7972 8.7355 8.7355 k = 0.2429 0.1402 0.0991 ( 2983 PWs) bands (ev): -23.2577 -23.2577 -23.1972 -23.1972 -8.0765 -8.0765 -7.9209 -7.9209 -7.3506 -7.3506 -7.2099 -7.2099 -7.1748 -7.1748 -6.9785 -6.9785 -6.6089 -6.6089 2.4415 2.4415 2.7341 2.7341 2.8791 2.8791 5.9093 5.9093 7.8037 7.8037 7.8193 7.8193 8.6653 8.6653 k = 0.2571 0.1485 0.1050 ( 2977 PWs) bands (ev): -23.2563 -23.2563 -23.1985 -23.1985 -8.0755 -8.0755 -7.9293 -7.9293 -7.3632 -7.3632 -7.2055 -7.2055 -7.1710 -7.1710 -6.9842 -6.9842 -6.5926 -6.5926 2.4374 2.4374 2.7381 2.7381 2.8883 2.8883 5.9983 5.9983 7.8255 7.8255 7.8425 7.8425 8.5952 8.5952 k = 0.2714 0.1567 0.1108 ( 2977 PWs) bands (ev): -23.2549 -23.2549 -23.1998 -23.1998 -8.0749 -8.0749 -7.9373 -7.9373 -7.3752 -7.3752 -7.2008 -7.2008 -7.1671 -7.1671 -6.9901 -6.9901 -6.5770 -6.5770 2.4340 2.4340 2.7427 2.7427 2.8975 2.8975 6.0868 6.0868 7.8484 7.8484 7.8667 7.8667 8.5247 8.5247 k = 0.2857 0.1650 0.1166 ( 2977 PWs) bands (ev): -23.2534 -23.2534 -23.2013 -23.2013 -8.0746 -8.0746 -7.9447 -7.9447 -7.3866 -7.3866 -7.1960 -7.1960 -7.1631 -7.1631 -6.9962 -6.9962 -6.5624 -6.5624 2.4313 2.4313 2.7477 2.7477 2.9066 2.9066 6.1741 6.1741 7.8721 7.8721 7.8918 7.8918 8.4533 8.4533 k = 0.3000 0.1732 0.1225 ( 2989 PWs) bands (ev): -23.2519 -23.2519 -23.2027 -23.2027 -8.0748 -8.0748 -7.9515 -7.9515 -7.3974 -7.3974 -7.1910 -7.1910 -7.1591 -7.1591 -7.0025 -7.0025 -6.5487 -6.5487 2.4293 2.4293 2.7530 2.7530 2.9156 2.9156 6.2597 6.2597 7.8966 7.8966 7.9176 7.9176 8.3806 8.3806 k = 0.3143 0.1815 0.1283 ( 2995 PWs) bands (ev): -23.2503 -23.2503 -23.2042 -23.2042 -8.0755 -8.0755 -7.9575 -7.9575 -7.4075 -7.4075 -7.1857 -7.1857 -7.1552 -7.1552 -7.0090 -7.0090 -6.5360 -6.5360 2.4280 2.4280 2.7585 2.7585 2.9243 2.9243 6.3433 6.3433 7.9216 7.9216 7.9440 7.9440 8.3063 8.3063 k = 0.3286 0.1897 0.1341 ( 2992 PWs) bands (ev): -23.2487 -23.2487 -23.2058 -23.2058 -8.0766 -8.0766 -7.9627 -7.9627 -7.4170 -7.4170 -7.1802 -7.1802 -7.1513 -7.1513 -7.0156 -7.0156 -6.5241 -6.5241 2.4273 2.4273 2.7640 2.7640 2.9328 2.9328 6.4246 6.4246 7.9469 7.9469 7.9707 7.9707 8.2302 8.2302 k = 0.3429 0.1979 0.1400 ( 2992 PWs) bands (ev): -23.2470 -23.2470 -23.2074 -23.2074 -8.0782 -8.0782 -7.9670 -7.9670 -7.4258 -7.4258 -7.1746 -7.1746 -7.1476 -7.1476 -7.0224 -7.0224 -6.5132 -6.5132 2.4273 2.4273 2.7695 2.7695 2.9409 2.9409 6.5034 6.5034 7.9723 7.9723 7.9975 7.9975 8.1528 8.1528 k = 0.3571 0.2062 0.1458 ( 2995 PWs) bands (ev): -23.2453 -23.2453 -23.2090 -23.2090 -8.0802 -8.0802 -7.9705 -7.9705 -7.4338 -7.4338 -7.1688 -7.1688 -7.1441 -7.1441 -7.0292 -7.0292 -6.5032 -6.5032 2.4277 2.4277 2.7748 2.7748 2.9485 2.9485 6.5797 6.5797 7.9968 7.9968 8.0240 8.0240 8.0746 8.0746 k = 0.3714 0.2144 0.1516 ( 2989 PWs) bands (ev): -23.2436 -23.2436 -23.2107 -23.2107 -8.0825 -8.0825 -7.9732 -7.9732 -7.4412 -7.4412 -7.1628 -7.1628 -7.1407 -7.1407 -7.0362 -7.0362 -6.4942 -6.4942 2.4285 2.4285 2.7798 2.7798 2.9556 2.9556 6.6534 6.6534 7.9900 7.9900 8.0265 8.0265 8.0500 8.0500 k = 0.3857 0.2227 0.1575 ( 2989 PWs) bands (ev): -23.2418 -23.2418 -23.2124 -23.2124 -8.0850 -8.0850 -7.9753 -7.9753 -7.4478 -7.4478 -7.1566 -7.1566 -7.1377 -7.1377 -7.0432 -7.0432 -6.4862 -6.4862 2.4296 2.4296 2.7846 2.7846 2.9622 2.9622 6.7248 6.7248 7.9125 7.9125 8.0479 8.0479 8.0751 8.0751 k = 0.4000 0.2309 0.1633 ( 2989 PWs) bands (ev): -23.2400 -23.2400 -23.2141 -23.2141 -8.0876 -8.0876 -7.9768 -7.9768 -7.4537 -7.4537 -7.1504 -7.1504 -7.1349 -7.1349 -7.0503 -7.0503 -6.4791 -6.4791 2.4310 2.4310 2.7890 2.7890 2.9682 2.9682 6.7942 6.7942 7.8332 7.8332 8.0703 8.0703 8.0987 8.0987 k = 0.4143 0.2392 0.1691 ( 2989 PWs) bands (ev): -23.2382 -23.2382 -23.2159 -23.2159 -8.0901 -8.0901 -7.9778 -7.9778 -7.4588 -7.4588 -7.1440 -7.1440 -7.1324 -7.1324 -7.0573 -7.0573 -6.4729 -6.4729 2.4323 2.4323 2.7929 2.7929 2.9734 2.9734 6.8617 6.8617 7.7545 7.7545 8.0911 8.0911 8.1206 8.1206 k = 0.4286 0.2474 0.1750 ( 2995 PWs) bands (ev): -23.2364 -23.2364 -23.2177 -23.2177 -8.0924 -8.0924 -7.9785 -7.9785 -7.4632 -7.4632 -7.1376 -7.1376 -7.1303 -7.1303 -7.0644 -7.0644 -6.4678 -6.4678 2.4337 2.4337 2.7963 2.7963 2.9780 2.9780 6.9277 6.9277 7.6775 7.6775 8.1097 8.1097 8.1401 8.1401 k = 0.4429 0.2557 0.1808 ( 2989 PWs) bands (ev): -23.2345 -23.2345 -23.2196 -23.2196 -8.0945 -8.0945 -7.9789 -7.9789 -7.4667 -7.4667 -7.1311 -7.1311 -7.1286 -7.1286 -7.0714 -7.0714 -6.4635 -6.4635 2.4350 2.4350 2.7991 2.7991 2.9818 2.9818 6.9921 6.9921 7.6027 7.6027 8.1258 8.1258 8.1569 8.1569 k = 0.4571 0.2639 0.1866 ( 2986 PWs) bands (ev): -23.2326 -23.2326 -23.2214 -23.2214 -8.0962 -8.0962 -7.9792 -7.9792 -7.4695 -7.4695 -7.1272 -7.1272 -7.1246 -7.1246 -7.0783 -7.0783 -6.4602 -6.4602 2.4360 2.4360 2.8014 2.8014 2.9847 2.9847 7.0546 7.0546 7.5315 7.5315 8.1388 8.1388 8.1705 8.1705 k = 0.4714 0.2722 0.1925 ( 3001 PWs) bands (ev): -23.2308 -23.2308 -23.2233 -23.2233 -8.0974 -8.0974 -7.9793 -7.9793 -7.4715 -7.4715 -7.1262 -7.1262 -7.1184 -7.1184 -7.0848 -7.0848 -6.4579 -6.4579 2.4369 2.4369 2.8030 2.8030 2.9869 2.9869 7.1131 7.1131 7.4662 7.4662 8.1484 8.1484 8.1806 8.1806 k = 0.4857 0.2804 0.1983 ( 2998 PWs) bands (ev): -23.2289 -23.2289 -23.2251 -23.2251 -8.0982 -8.0982 -7.9794 -7.9794 -7.4728 -7.4728 -7.1256 -7.1256 -7.1131 -7.1131 -7.0903 -7.0903 -6.4565 -6.4565 2.4374 2.4374 2.8040 2.8040 2.9882 2.9882 7.1616 7.1616 7.4135 7.4135 8.1543 8.1543 8.1867 8.1867 k = 0.5000 0.2887 0.2041 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0985 -8.0985 -7.9794 -7.9794 -7.4732 -7.4732 -7.1254 -7.1254 -7.1106 -7.1106 -7.0928 -7.0928 -6.4560 -6.4560 2.4375 2.4375 2.8043 2.8043 2.9886 2.9886 7.1830 7.1830 7.3907 7.3907 8.1563 8.1563 8.1888 8.1888 k = 0.5000 0.2887 0.2041 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0985 -8.0985 -7.9794 -7.9794 -7.4732 -7.4732 -7.1254 -7.1254 -7.1106 -7.1106 -7.0928 -7.0928 -6.4560 -6.4560 2.4375 2.4375 2.8043 2.8043 2.9886 2.9886 7.1830 7.1830 7.3907 7.3907 8.1563 8.1563 8.1888 8.1888 k = 0.5050 0.2742 0.2123 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0989 -8.0989 -7.9795 -7.9795 -7.4733 -7.4733 -7.1273 -7.1273 -7.1099 -7.1099 -7.0908 -7.0908 -6.4560 -6.4560 2.4380 2.4380 2.8042 2.8042 2.9883 2.9883 7.1775 7.1775 7.3931 7.3931 8.1592 8.1592 8.1917 8.1917 k = 0.5100 0.2598 0.2205 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.1002 -8.1002 -7.9798 -7.9798 -7.4737 -7.4737 -7.1320 -7.1320 -7.1081 -7.1081 -7.0858 -7.0858 -6.4559 -6.4559 2.4393 2.4393 2.8038 2.8038 2.9873 2.9873 7.1616 7.1616 7.4004 7.4004 8.1667 8.1667 8.2009 8.2009 k = 0.5150 0.2454 0.2286 ( 2992 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1022 -8.1022 -7.9803 -7.9803 -7.4742 -7.4742 -7.1382 -7.1382 -7.1052 -7.1052 -7.0791 -7.0791 -6.4558 -6.4558 2.4414 2.4414 2.8030 2.8030 2.9857 2.9857 7.1363 7.1363 7.4124 7.4124 8.1771 8.1771 8.2167 8.2167 k = 0.5200 0.2309 0.2368 ( 2988 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1051 -8.1051 -7.9810 -7.9810 -7.4750 -7.4750 -7.1448 -7.1448 -7.1011 -7.1011 -7.0717 -7.0717 -6.4557 -6.4557 2.4444 2.4444 2.8018 2.8018 2.9837 2.9837 7.1033 7.1033 7.4290 7.4290 8.1892 8.1892 8.2380 8.2380 k = 0.5250 0.2165 0.2449 ( 2994 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1087 -8.1087 -7.9819 -7.9819 -7.4760 -7.4760 -7.1517 -7.1517 -7.0961 -7.0961 -7.0640 -7.0640 -6.4556 -6.4556 2.4480 2.4480 2.8002 2.8002 2.9815 2.9815 7.0644 7.0644 7.4499 7.4499 8.2031 8.2031 8.2624 8.2624 k = 0.5300 0.2021 0.2531 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.1129 -8.1129 -7.9831 -7.9831 -7.4770 -7.4770 -7.1585 -7.1585 -7.0902 -7.0902 -7.0562 -7.0562 -6.4554 -6.4554 2.4523 2.4523 2.7981 2.7981 2.9792 2.9792 7.0212 7.0212 7.4748 7.4748 8.2193 8.2193 8.2869 8.2869 k = 0.5350 0.1876 0.2613 ( 3002 PWs) bands (ev): -23.2271 -23.2271 -23.2268 -23.2268 -8.1178 -8.1178 -7.9844 -7.9844 -7.4780 -7.4780 -7.1653 -7.1653 -7.0835 -7.0835 -7.0482 -7.0482 -6.4552 -6.4552 2.4571 2.4571 2.7954 2.7954 2.9770 2.9770 6.9750 6.9750 7.5033 7.5033 8.2378 8.2378 8.3094 8.3094 k = 0.5400 0.1732 0.2694 ( 3002 PWs) bands (ev): -23.2272 -23.2272 -23.2267 -23.2267 -8.1231 -8.1231 -7.9859 -7.9859 -7.4791 -7.4791 -7.1719 -7.1719 -7.0762 -7.0762 -7.0404 -7.0404 -6.4549 -6.4549 2.4622 2.4622 2.7922 2.7922 2.9752 2.9752 6.9270 6.9270 7.5350 7.5350 8.2586 8.2586 8.3282 8.3282 k = 0.5450 0.1588 0.2776 ( 3006 PWs) bands (ev): -23.2272 -23.2272 -23.2266 -23.2266 -8.1289 -8.1289 -7.9876 -7.9876 -7.4800 -7.4800 -7.1783 -7.1783 -7.0683 -7.0683 -7.0326 -7.0326 -6.4546 -6.4546 2.4675 2.4675 2.7884 2.7884 2.9739 2.9739 6.8782 6.8782 7.5691 7.5691 8.2817 8.2817 8.3422 8.3422 k = 0.5500 0.1443 0.2858 ( 3010 PWs) bands (ev): -23.2273 -23.2273 -23.2265 -23.2265 -8.1351 -8.1351 -7.9894 -7.9894 -7.4809 -7.4809 -7.1846 -7.1846 -7.0601 -7.0601 -7.0250 -7.0250 -6.4542 -6.4542 2.4728 2.4728 2.7844 2.7844 2.9733 2.9733 6.8294 6.8294 7.6050 7.6050 8.3064 8.3064 8.3518 8.3518 k = 0.5550 0.1299 0.2939 ( 3013 PWs) bands (ev): -23.2275 -23.2275 -23.2263 -23.2263 -8.1415 -8.1415 -7.9915 -7.9915 -7.4816 -7.4816 -7.1905 -7.1905 -7.0515 -7.0515 -7.0176 -7.0176 -6.4537 -6.4537 2.4776 2.4776 2.7801 2.7801 2.9734 2.9734 6.7811 6.7811 7.6417 7.6417 8.3298 8.3298 8.3606 8.3606 k = 0.5600 0.1155 0.3021 ( 3011 PWs) bands (ev): -23.2276 -23.2276 -23.2261 -23.2261 -8.1481 -8.1481 -7.9936 -7.9936 -7.4821 -7.4821 -7.1963 -7.1963 -7.0428 -7.0428 -7.0105 -7.0105 -6.4532 -6.4532 2.4819 2.4819 2.7760 2.7760 2.9744 2.9744 6.7339 6.7339 7.6781 7.6781 8.3422 8.3422 8.3794 8.3794 k = 0.5650 0.1010 0.3103 ( 3013 PWs) bands (ev): -23.2278 -23.2278 -23.2259 -23.2259 -8.1548 -8.1548 -7.9959 -7.9959 -7.4824 -7.4824 -7.2018 -7.2018 -7.0341 -7.0341 -7.0036 -7.0036 -6.4526 -6.4526 2.4852 2.4852 2.7725 2.7725 2.9761 2.9761 6.6882 6.6882 7.7126 7.7126 8.3440 8.3440 8.4097 8.4097 k = 0.5700 0.0866 0.3184 ( 3011 PWs) bands (ev): -23.2280 -23.2280 -23.2257 -23.2257 -8.1615 -8.1615 -7.9983 -7.9983 -7.4825 -7.4825 -7.2071 -7.2071 -7.0254 -7.0254 -6.9970 -6.9970 -6.4520 -6.4520 2.4872 2.4872 2.7698 2.7698 2.9785 2.9785 6.6443 6.6443 7.7437 7.7437 8.3440 8.3440 8.4449 8.4449 k = 0.5750 0.0722 0.3266 ( 3007 PWs) bands (ev): -23.2282 -23.2282 -23.2254 -23.2254 -8.1682 -8.1682 -8.0008 -8.0008 -7.4824 -7.4824 -7.2122 -7.2122 -7.0169 -7.0169 -6.9907 -6.9907 -6.4513 -6.4513 2.4876 2.4876 2.7684 2.7684 2.9816 2.9816 6.6024 6.6024 7.7696 7.7696 8.3464 8.3464 8.4831 8.4831 k = 0.5800 0.0577 0.3348 ( 3004 PWs) bands (ev): -23.2284 -23.2284 -23.2251 -23.2251 -8.1746 -8.1746 -8.0033 -8.0033 -7.4821 -7.4821 -7.2171 -7.2171 -7.0087 -7.0087 -6.9848 -6.9848 -6.4506 -6.4506 2.4862 2.4862 2.7685 2.7685 2.9852 2.9852 6.5629 6.5629 7.7888 7.7888 8.3536 8.3536 8.5240 8.5240 k = 0.5850 0.0433 0.3429 ( 3009 PWs) bands (ev): -23.2287 -23.2287 -23.2248 -23.2248 -8.1808 -8.1808 -8.0059 -8.0059 -7.4815 -7.4815 -7.2217 -7.2217 -7.0009 -7.0009 -6.9791 -6.9791 -6.4499 -6.4499 2.4828 2.4828 2.7704 2.7704 2.9893 2.9893 6.5258 6.5258 7.8002 7.8002 8.3672 8.3672 8.5672 8.5672 k = 0.5900 0.0289 0.3511 ( 3011 PWs) bands (ev): -23.2290 -23.2290 -23.2244 -23.2244 -8.1867 -8.1867 -8.0085 -8.0085 -7.4807 -7.4807 -7.2261 -7.2261 -6.9935 -6.9935 -6.9737 -6.9737 -6.4492 -6.4492 2.4775 2.4775 2.7741 2.7741 2.9937 2.9937 6.4914 6.4914 7.8039 7.8039 8.3872 8.3872 8.6125 8.6125 k = 0.5950 0.0144 0.3593 ( 3015 PWs) bands (ev): -23.2294 -23.2294 -23.2240 -23.2240 -8.1922 -8.1922 -8.0112 -8.0112 -7.4796 -7.4796 -7.2304 -7.2304 -6.9869 -6.9869 -6.9684 -6.9684 -6.4485 -6.4485 2.4704 2.4704 2.7794 2.7794 2.9984 2.9984 6.4598 6.4598 7.8009 7.8009 8.4128 8.4128 8.6598 8.6598 k = 0.6000-0.0000 0.3674 ( 3013 PWs) bands (ev): -23.2298 -23.2298 -23.2236 -23.2236 -8.1972 -8.1972 -8.0138 -8.0138 -7.4783 -7.4783 -7.2345 -7.2345 -6.9811 -6.9811 -6.9632 -6.9632 -6.4478 -6.4478 2.4616 2.4616 2.7863 2.7863 3.0033 3.0033 6.4311 6.4311 7.7926 7.7926 8.4420 8.4420 8.7090 8.7090 k = 0.6050-0.0144 0.3756 ( 3010 PWs) bands (ev): -23.2302 -23.2302 -23.2231 -23.2231 -8.2017 -8.2017 -8.0164 -8.0164 -7.4767 -7.4767 -7.2384 -7.2384 -6.9762 -6.9762 -6.9580 -6.9580 -6.4472 -6.4472 2.4515 2.4515 2.7943 2.7943 3.0082 3.0082 6.4054 6.4054 7.7809 7.7809 8.4725 8.4725 8.7597 8.7597 k = 0.6100-0.0289 0.3838 ( 3006 PWs) bands (ev): -23.2307 -23.2307 -23.2226 -23.2226 -8.2056 -8.2056 -8.0190 -8.0190 -7.4749 -7.4749 -7.2422 -7.2422 -6.9722 -6.9722 -6.9528 -6.9528 -6.4467 -6.4467 2.4403 2.4403 2.8033 2.8033 3.0132 3.0132 6.3827 6.3827 7.7674 7.7674 8.5020 8.5020 8.8116 8.8116 k = 0.6150-0.0433 0.3919 ( 3006 PWs) bands (ev): -23.2312 -23.2312 -23.2221 -23.2221 -8.2089 -8.2089 -8.0216 -8.0216 -7.4728 -7.4728 -7.2458 -7.2458 -6.9693 -6.9693 -6.9477 -6.9477 -6.4464 -6.4464 2.4283 2.4283 2.8129 2.8129 3.0180 3.0180 6.3632 6.3632 7.7535 7.7535 8.5280 8.5280 8.8637 8.8637 k = 0.6200-0.0577 0.4001 ( 3008 PWs) bands (ev): -23.2318 -23.2318 -23.2215 -23.2215 -8.2115 -8.2115 -8.0241 -8.0241 -7.4705 -7.4705 -7.2493 -7.2493 -6.9672 -6.9672 -6.9426 -6.9426 -6.4462 -6.4462 2.4157 2.4157 2.8229 2.8229 3.0227 3.0227 6.3468 6.3468 7.7403 7.7403 8.5484 8.5484 8.9115 8.9115 k = 0.6250-0.0722 0.4082 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.6250-0.0722 0.4082 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.6161-0.0670 0.4228 ( 3009 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2134 -8.2134 -8.0265 -8.0265 -7.4680 -7.4680 -7.2526 -7.2526 -6.9659 -6.9659 -6.9378 -6.9378 -6.4462 -6.4462 2.4038 2.4038 2.8316 2.8316 3.0275 3.0275 6.3336 6.3336 7.7305 7.7305 8.5509 8.5509 8.9312 8.9312 k = 0.6071-0.0619 0.4374 ( 3012 PWs) bands (ev): -23.2322 -23.2322 -23.2210 -23.2210 -8.2138 -8.2138 -8.0263 -8.0263 -7.4685 -7.4685 -7.2522 -7.2522 -6.9658 -6.9658 -6.9379 -6.9379 -6.4461 -6.4461 2.4066 2.4066 2.8278 2.8278 3.0286 3.0286 6.3335 6.3335 7.7352 7.7352 8.5231 8.5231 8.9590 8.9590 k = 0.5982-0.0567 0.4520 ( 3006 PWs) bands (ev): -23.2321 -23.2321 -23.2211 -23.2211 -8.2143 -8.2143 -8.0260 -8.0260 -7.4691 -7.4691 -7.2516 -7.2516 -6.9655 -6.9655 -6.9381 -6.9381 -6.4459 -6.4459 2.4111 2.4111 2.8217 2.8217 3.0302 3.0302 6.3334 6.3334 7.7429 7.7429 8.4840 8.4840 8.9864 8.9864 k = 0.5893-0.0515 0.4666 ( 3006 PWs) bands (ev): -23.2318 -23.2318 -23.2214 -23.2214 -8.2151 -8.2151 -8.0255 -8.0255 -7.4700 -7.4700 -7.2507 -7.2507 -6.9652 -6.9652 -6.9384 -6.9384 -6.4456 -6.4456 2.4174 2.4174 2.8134 2.8134 3.0323 3.0323 6.3332 6.3332 7.7538 7.7538 8.4387 8.4387 8.9882 8.9882 k = 0.5804-0.0464 0.4811 ( 3011 PWs) bands (ev): -23.2316 -23.2316 -23.2216 -23.2216 -8.2160 -8.2160 -8.0250 -8.0250 -7.4711 -7.4711 -7.2497 -7.2497 -6.9647 -6.9647 -6.9387 -6.9387 -6.4453 -6.4453 2.4252 2.4252 2.8034 2.8034 3.0346 3.0346 6.3329 6.3329 7.7676 7.7676 8.3904 8.3904 8.9890 8.9890 k = 0.5714-0.0412 0.4957 ( 3010 PWs) bands (ev): -23.2312 -23.2312 -23.2220 -23.2220 -8.2170 -8.2170 -8.0244 -8.0244 -7.4723 -7.4723 -7.2486 -7.2486 -6.9641 -6.9641 -6.9392 -6.9392 -6.4450 -6.4450 2.4344 2.4344 2.7920 2.7920 3.0370 3.0370 6.3324 6.3324 7.7845 7.7845 8.3411 8.3411 8.9902 8.9902 k = 0.5625-0.0361 0.5103 ( 3012 PWs) bands (ev): -23.2309 -23.2309 -23.2224 -23.2224 -8.2181 -8.2181 -8.0238 -8.0238 -7.4736 -7.4736 -7.2474 -7.2474 -6.9634 -6.9634 -6.9397 -6.9397 -6.4446 -6.4446 2.4448 2.4448 2.7794 2.7794 3.0393 3.0393 6.3317 6.3317 7.8042 7.8042 8.2921 8.2921 8.9923 8.9923 k = 0.5536-0.0309 0.5249 ( 3010 PWs) bands (ev): -23.2304 -23.2304 -23.2228 -23.2228 -8.2192 -8.2192 -8.0232 -8.0232 -7.4749 -7.4749 -7.2463 -7.2463 -6.9626 -6.9626 -6.9403 -6.9403 -6.4442 -6.4442 2.4561 2.4561 2.7662 2.7662 3.0415 3.0415 6.3309 6.3309 7.8266 7.8266 8.2442 8.2442 8.9953 8.9953 k = 0.5446-0.0258 0.5395 ( 3010 PWs) bands (ev): -23.2299 -23.2299 -23.2233 -23.2233 -8.2203 -8.2203 -8.0226 -8.0226 -7.4762 -7.4762 -7.2451 -7.2451 -6.9618 -6.9618 -6.9410 -6.9410 -6.4438 -6.4438 2.4679 2.4679 2.7528 2.7528 3.0434 3.0434 6.3299 6.3299 7.8515 7.8515 8.1980 8.1980 8.9993 8.9993 k = 0.5357-0.0206 0.5541 ( 3020 PWs) bands (ev): -23.2293 -23.2293 -23.2239 -23.2239 -8.2213 -8.2213 -8.0220 -8.0220 -7.4774 -7.4774 -7.2442 -7.2442 -6.9608 -6.9608 -6.9417 -6.9417 -6.4434 -6.4434 2.4795 2.4795 2.7398 2.7398 3.0451 3.0451 6.3289 6.3289 7.8784 7.8784 8.1539 8.1539 9.0041 9.0041 k = 0.5268-0.0155 0.5686 ( 3022 PWs) bands (ev): -23.2287 -23.2287 -23.2245 -23.2245 -8.2222 -8.2222 -8.0215 -8.0215 -7.4784 -7.4784 -7.2433 -7.2433 -6.9599 -6.9599 -6.9425 -6.9425 -6.4431 -6.4431 2.4903 2.4903 2.7281 2.7281 3.0463 3.0463 6.3279 6.3279 7.9068 7.9068 8.1127 8.1127 9.0096 9.0096 k = 0.5179-0.0103 0.5832 ( 3018 PWs) bands (ev): -23.2281 -23.2281 -23.2251 -23.2251 -8.2229 -8.2229 -8.0211 -8.0211 -7.4791 -7.4791 -7.2427 -7.2427 -6.9590 -6.9590 -6.9432 -6.9432 -6.4428 -6.4428 2.4994 2.4994 2.7184 2.7184 3.0473 3.0473 6.3269 6.3269 7.9360 7.9360 8.0748 8.0748 9.0149 9.0149 k = 0.5089-0.0052 0.5978 ( 3026 PWs) bands (ev): -23.2274 -23.2274 -23.2259 -23.2259 -8.2234 -8.2234 -8.0209 -8.0209 -7.4796 -7.4796 -7.2423 -7.2423 -6.9583 -6.9583 -6.9438 -6.9438 -6.4426 -6.4426 2.5055 2.5055 2.7119 2.7119 3.0478 3.0478 6.3263 6.3263 7.9639 7.9639 8.0420 8.0420 9.0192 9.0192 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2235 -8.2235 -8.0208 -8.0208 -7.4798 -7.4798 -7.2422 -7.2422 -6.9580 -6.9580 -6.9441 -6.9441 -6.4425 -6.4425 2.5077 2.5077 2.7096 2.7096 3.0480 3.0480 6.3260 6.3260 7.9799 7.9799 8.0245 8.0245 9.0210 9.0210 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2235 -8.2235 -8.0208 -8.0208 -7.4798 -7.4798 -7.2422 -7.2422 -6.9580 -6.9580 -6.9441 -6.9441 -6.4425 -6.4425 2.5077 2.5077 2.7096 2.7096 3.0480 3.0480 6.3260 6.3260 7.9799 7.9799 8.0245 8.0245 9.0210 9.0210 k = 0.5000 0.0103 0.5978 ( 3024 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2232 -8.2232 -8.0207 -8.0207 -7.4799 -7.4799 -7.2420 -7.2420 -6.9584 -6.9584 -6.9443 -6.9443 -6.4426 -6.4426 2.5079 2.5079 2.7097 2.7097 3.0474 3.0474 6.3276 6.3276 7.9804 7.9804 8.0253 8.0253 9.0128 9.0128 k = 0.5000 0.0206 0.5832 ( 3018 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2221 -8.2221 -8.0203 -8.0203 -7.4800 -7.4800 -7.2414 -7.2414 -6.9595 -6.9595 -6.9451 -6.9451 -6.4428 -6.4428 2.5083 2.5083 2.7101 2.7101 3.0458 3.0458 6.3323 6.3323 7.9814 7.9814 8.0279 8.0279 8.9898 8.9898 k = 0.5000 0.0309 0.5686 ( 3024 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2204 -8.2204 -8.0196 -8.0196 -7.4802 -7.4802 -7.2406 -7.2406 -6.9613 -6.9613 -6.9464 -6.9464 -6.4432 -6.4432 2.5091 2.5091 2.7107 2.7107 3.0432 3.0432 6.3402 6.3402 7.9814 7.9814 8.0337 8.0337 8.9556 8.9556 k = 0.5000 0.0412 0.5541 ( 3026 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2180 -8.2180 -8.0186 -8.0186 -7.4805 -7.4805 -7.2394 -7.2394 -6.9638 -6.9638 -6.9482 -6.9482 -6.4437 -6.4437 2.5100 2.5100 2.7117 2.7117 3.0397 3.0397 6.3512 6.3512 7.9790 7.9790 8.0438 8.0438 8.9139 8.9139 k = 0.5000 0.0515 0.5395 ( 3020 PWs) bands (ev): -23.2266 -23.2266 -23.2266 -23.2266 -8.2149 -8.2149 -8.0174 -8.0174 -7.4809 -7.4809 -7.2378 -7.2378 -6.9670 -6.9670 -6.9506 -6.9506 -6.4443 -6.4443 2.5109 2.5109 2.7131 2.7131 3.0353 3.0353 6.3654 6.3654 7.9732 7.9732 8.0586 8.0586 8.8676 8.8676 k = 0.5000 0.0619 0.5249 ( 3022 PWs) bands (ev): -23.2267 -23.2267 -23.2266 -23.2266 -8.2112 -8.2112 -8.0160 -8.0160 -7.4813 -7.4813 -7.2358 -7.2358 -6.9710 -6.9710 -6.9534 -6.9534 -6.4450 -6.4450 2.5117 2.5117 2.7151 2.7151 3.0302 3.0302 6.3827 6.3827 7.9641 7.9641 8.0774 8.0774 8.8191 8.8191 k = 0.5000 0.0722 0.5103 ( 3020 PWs) bands (ev): -23.2267 -23.2267 -23.2267 -23.2267 -8.2069 -8.2069 -8.0143 -8.0143 -7.4817 -7.4817 -7.2336 -7.2336 -6.9756 -6.9756 -6.9568 -6.9568 -6.4457 -6.4457 2.5122 2.5122 2.7176 2.7176 3.0246 3.0246 6.4032 6.4032 7.9517 7.9517 8.0996 8.0996 8.7697 8.7697 k = 0.5000 0.0825 0.4957 ( 3018 PWs) bands (ev): -23.2267 -23.2267 -23.2267 -23.2267 -8.2021 -8.2021 -8.0125 -8.0125 -7.4821 -7.4821 -7.2309 -7.2309 -6.9808 -6.9808 -6.9607 -6.9607 -6.4466 -6.4466 2.5123 2.5123 2.7208 2.7208 3.0185 3.0185 6.4268 6.4268 7.9358 7.9358 8.1246 8.1246 8.7204 8.7204 k = 0.5000 0.0928 0.4811 ( 3020 PWs) bands (ev): -23.2267 -23.2267 -23.2267 -23.2267 -8.1967 -8.1967 -8.0105 -8.0105 -7.4825 -7.4825 -7.2280 -7.2280 -6.9867 -6.9867 -6.9650 -6.9650 -6.4474 -6.4474 2.5118 2.5118 2.7247 2.7247 3.0122 3.0122 6.4535 6.4535 7.9164 7.9164 8.1516 8.1516 8.6720 8.6720 k = 0.5000 0.1031 0.4666 ( 3012 PWs) bands (ev): -23.2267 -23.2267 -23.2267 -23.2267 -8.1910 -8.1910 -8.0083 -8.0083 -7.4828 -7.4828 -7.2246 -7.2246 -6.9931 -6.9931 -6.9698 -6.9698 -6.4483 -6.4483 2.5106 2.5106 2.7295 2.7295 3.0059 3.0059 6.4833 6.4833 7.8934 7.8934 8.1799 8.1799 8.6249 8.6249 k = 0.5000 0.1134 0.4520 ( 3016 PWs) bands (ev): -23.2268 -23.2268 -23.2267 -23.2267 -8.1848 -8.1848 -8.0061 -8.0061 -7.4831 -7.4831 -7.2210 -7.2210 -7.0001 -7.0001 -6.9751 -6.9751 -6.4492 -6.4492 2.5086 2.5086 2.7349 2.7349 2.9997 2.9997 6.5161 6.5161 7.8668 7.8668 8.2087 8.2087 8.5794 8.5794 k = 0.5000 0.1237 0.4374 ( 3016 PWs) bands (ev): -23.2268 -23.2268 -23.2267 -23.2267 -8.1783 -8.1783 -8.0037 -8.0037 -7.4833 -7.4833 -7.2170 -7.2170 -7.0075 -7.0075 -6.9808 -6.9808 -6.4500 -6.4500 2.5058 2.5058 2.7409 2.7409 2.9938 2.9938 6.5517 6.5517 7.8369 7.8369 8.2372 8.2372 8.5359 8.5359 k = 0.5000 0.1340 0.4228 ( 3006 PWs) bands (ev): -23.2268 -23.2268 -23.2267 -23.2267 -8.1716 -8.1716 -8.0013 -8.0013 -7.4833 -7.4833 -7.2126 -7.2126 -7.0154 -7.0154 -6.9868 -6.9868 -6.4508 -6.4508 2.5022 2.5022 2.7475 2.7475 2.9885 2.9885 6.5901 6.5901 7.8040 7.8040 8.2643 8.2643 8.4945 8.4945 k = 0.5000 0.1443 0.4082 ( 2990 PWs) bands (ev): -23.2268 -23.2268 -23.2267 -23.2267 -8.1647 -8.1647 -7.9989 -7.9989 -7.4832 -7.4832 -7.2079 -7.2079 -7.0236 -7.0236 -6.9933 -6.9933 -6.4516 -6.4516 2.4979 2.4979 2.7544 2.7544 2.9838 2.9838 6.6311 6.6311 7.7686 7.7686 8.2888 8.2888 8.4553 8.4553 k = 0.5000 0.1546 0.3937 ( 3006 PWs) bands (ev): -23.2269 -23.2269 -23.2268 -23.2268 -8.1577 -8.1577 -7.9966 -7.9966 -7.4829 -7.4829 -7.2030 -7.2030 -7.0321 -7.0321 -7.0002 -7.0002 -6.4523 -6.4523 2.4929 2.4929 2.7614 2.7614 2.9799 2.9799 6.6745 6.6745 7.7312 7.7312 8.3094 8.3094 8.4187 8.4187 k = 0.5000 0.1650 0.3791 ( 3004 PWs) bands (ev): -23.2269 -23.2269 -23.2268 -23.2268 -8.1507 -8.1507 -7.9943 -7.9943 -7.4825 -7.4825 -7.1976 -7.1976 -7.0407 -7.0407 -7.0073 -7.0073 -6.4529 -6.4529 2.4875 2.4875 2.7682 2.7682 2.9769 2.9769 6.7200 6.7200 7.6928 7.6928 8.3242 8.3242 8.3855 8.3855 k = 0.5000 0.1753 0.3645 ( 3004 PWs) bands (ev): -23.2269 -23.2269 -23.2268 -23.2268 -8.1438 -8.1438 -7.9921 -7.9921 -7.4819 -7.4819 -7.1920 -7.1920 -7.0494 -7.0494 -7.0147 -7.0147 -6.4535 -6.4535 2.4817 2.4817 2.7748 2.7748 2.9750 2.9750 6.7674 6.7674 7.6538 7.6538 8.3282 8.3282 8.3596 8.3596 k = 0.5000 0.1856 0.3499 ( 3000 PWs) bands (ev): -23.2269 -23.2269 -23.2268 -23.2268 -8.1371 -8.1371 -7.9900 -7.9900 -7.4812 -7.4812 -7.1861 -7.1861 -7.0580 -7.0580 -7.0224 -7.0224 -6.4540 -6.4540 2.4757 2.4757 2.7808 2.7808 2.9741 2.9741 6.8161 6.8161 7.6153 7.6153 8.3120 8.3120 8.3495 8.3495 k = 0.5000 0.1959 0.3353 ( 3000 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1307 -8.1307 -7.9880 -7.9880 -7.4803 -7.4803 -7.1798 -7.1798 -7.0664 -7.0664 -7.0303 -7.0303 -6.4544 -6.4544 2.4698 2.4698 2.7861 2.7861 2.9741 2.9741 6.8658 6.8658 7.5779 7.5779 8.2875 8.2875 8.3429 8.3429 k = 0.5000 0.2062 0.3208 ( 3000 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1245 -8.1245 -7.9863 -7.9863 -7.4793 -7.4793 -7.1734 -7.1734 -7.0745 -7.0745 -7.0383 -7.0383 -6.4548 -6.4548 2.4639 2.4639 2.7907 2.7907 2.9750 2.9750 6.9157 6.9157 7.5424 7.5424 8.2636 8.2636 8.3312 8.3312 k = 0.5000 0.2165 0.3062 ( 3006 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1189 -8.1189 -7.9847 -7.9847 -7.4783 -7.4783 -7.1667 -7.1667 -7.0821 -7.0821 -7.0465 -7.0465 -6.4551 -6.4551 2.4584 2.4584 2.7945 2.7945 2.9767 2.9767 6.9651 6.9651 7.5094 7.5094 8.2418 8.2418 8.3137 8.3137 k = 0.5000 0.2268 0.2916 ( 2992 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1138 -8.1138 -7.9833 -7.9833 -7.4772 -7.4772 -7.1598 -7.1598 -7.0891 -7.0891 -7.0546 -7.0546 -6.4554 -6.4554 2.4532 2.4532 2.7975 2.7975 2.9788 2.9788 7.0130 7.0130 7.4795 7.4795 8.2224 8.2224 8.2913 8.2913 k = 0.5000 0.2371 0.2770 ( 2992 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1093 -8.1093 -7.9821 -7.9821 -7.4761 -7.4761 -7.1527 -7.1527 -7.0953 -7.0953 -7.0628 -7.0628 -6.4556 -6.4556 2.4487 2.4487 2.7999 2.7999 2.9811 2.9811 7.0581 7.0581 7.4533 7.4533 8.2054 8.2054 8.2662 8.2662 k = 0.5000 0.2474 0.2624 ( 2988 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1055 -8.1055 -7.9811 -7.9811 -7.4751 -7.4751 -7.1457 -7.1457 -7.1006 -7.1006 -7.0708 -7.0708 -6.4557 -6.4557 2.4448 2.4448 2.8016 2.8016 2.9835 2.9835 7.0988 7.0988 7.4313 7.4313 8.1908 8.1908 8.2410 8.2410 k = 0.5000 0.2577 0.2479 ( 2990 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1025 -8.1025 -7.9804 -7.9804 -7.4743 -7.4743 -7.1388 -7.1388 -7.1049 -7.1049 -7.0784 -7.0784 -6.4558 -6.4558 2.4417 2.4417 2.8029 2.8029 2.9856 2.9856 7.1335 7.1335 7.4138 7.4138 8.1781 8.1781 8.2185 8.2185 k = 0.5000 0.2681 0.2333 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.1003 -8.1003 -7.9799 -7.9799 -7.4737 -7.4737 -7.1324 -7.1324 -7.1080 -7.1080 -7.0854 -7.0854 -6.4559 -6.4559 2.4394 2.4394 2.8037 2.8037 2.9872 2.9872 7.1603 7.1603 7.4010 7.4010 8.1673 8.1673 8.2017 8.2017 k = 0.5000 0.2784 0.2187 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0989 -8.0989 -7.9795 -7.9795 -7.4733 -7.4733 -7.1274 -7.1274 -7.1099 -7.1099 -7.0907 -7.0907 -6.4560 -6.4560 2.4380 2.4380 2.8042 2.8042 2.9882 2.9882 7.1772 7.1772 7.3933 7.3933 8.1593 8.1593 8.1919 8.1919 k = 0.5000 0.2887 0.2041 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0985 -8.0985 -7.9794 -7.9794 -7.4732 -7.4732 -7.1254 -7.1254 -7.1106 -7.1106 -7.0928 -7.0928 -6.4560 -6.4560 2.4375 2.4375 2.8043 2.8043 2.9886 2.9886 7.1830 7.1830 7.3907 7.3907 8.1563 8.1563 8.1888 8.1888 k = 0.5000 0.2887 0.2041 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0985 -8.0985 -7.9794 -7.9794 -7.4732 -7.4732 -7.1254 -7.1254 -7.1106 -7.1106 -7.0928 -7.0928 -6.4560 -6.4560 2.4375 2.4375 2.8043 2.8043 2.9886 2.9886 7.1830 7.1830 7.3907 7.3907 8.1563 8.1563 8.1888 8.1888 k = 0.4950 0.2858 0.2205 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.0989 -8.0989 -7.9795 -7.9795 -7.4733 -7.4733 -7.1273 -7.1273 -7.1099 -7.1099 -7.0908 -7.0908 -6.4560 -6.4560 2.4380 2.4380 2.8042 2.8042 2.9883 2.9883 7.1775 7.1775 7.3931 7.3931 8.1592 8.1592 8.1917 8.1917 k = 0.4900 0.2829 0.2368 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.1002 -8.1002 -7.9798 -7.9798 -7.4737 -7.4737 -7.1320 -7.1320 -7.1081 -7.1081 -7.0858 -7.0858 -6.4559 -6.4559 2.4393 2.4393 2.8038 2.8038 2.9873 2.9873 7.1616 7.1616 7.4004 7.4004 8.1667 8.1667 8.2009 8.2009 k = 0.4850 0.2800 0.2531 ( 2992 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1022 -8.1022 -7.9803 -7.9803 -7.4742 -7.4742 -7.1382 -7.1382 -7.1052 -7.1052 -7.0791 -7.0791 -6.4558 -6.4558 2.4414 2.4414 2.8030 2.8030 2.9857 2.9857 7.1363 7.1363 7.4124 7.4124 8.1771 8.1771 8.2167 8.2167 k = 0.4800 0.2771 0.2694 ( 2988 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1051 -8.1051 -7.9810 -7.9810 -7.4750 -7.4750 -7.1448 -7.1448 -7.1011 -7.1011 -7.0717 -7.0717 -6.4557 -6.4557 2.4444 2.4444 2.8018 2.8018 2.9837 2.9837 7.1033 7.1033 7.4290 7.4290 8.1892 8.1892 8.2380 8.2380 k = 0.4750 0.2742 0.2858 ( 2994 PWs) bands (ev): -23.2270 -23.2270 -23.2269 -23.2269 -8.1087 -8.1087 -7.9819 -7.9819 -7.4760 -7.4760 -7.1517 -7.1517 -7.0961 -7.0961 -7.0640 -7.0640 -6.4556 -6.4556 2.4480 2.4480 2.8002 2.8002 2.9815 2.9815 7.0644 7.0644 7.4499 7.4499 8.2031 8.2031 8.2624 8.2624 k = 0.4700 0.2714 0.3021 ( 2998 PWs) bands (ev): -23.2271 -23.2271 -23.2269 -23.2269 -8.1129 -8.1129 -7.9831 -7.9831 -7.4770 -7.4770 -7.1585 -7.1585 -7.0902 -7.0902 -7.0562 -7.0562 -6.4554 -6.4554 2.4523 2.4523 2.7981 2.7981 2.9792 2.9792 7.0212 7.0212 7.4748 7.4748 8.2193 8.2193 8.2869 8.2869 k = 0.4650 0.2685 0.3184 ( 3002 PWs) bands (ev): -23.2271 -23.2271 -23.2268 -23.2268 -8.1178 -8.1178 -7.9844 -7.9844 -7.4780 -7.4780 -7.1653 -7.1653 -7.0835 -7.0835 -7.0482 -7.0482 -6.4552 -6.4552 2.4571 2.4571 2.7954 2.7954 2.9770 2.9770 6.9750 6.9750 7.5033 7.5033 8.2378 8.2378 8.3094 8.3094 k = 0.4600 0.2656 0.3348 ( 3002 PWs) bands (ev): -23.2272 -23.2272 -23.2267 -23.2267 -8.1231 -8.1231 -7.9859 -7.9859 -7.4791 -7.4791 -7.1719 -7.1719 -7.0762 -7.0762 -7.0404 -7.0404 -6.4549 -6.4549 2.4622 2.4622 2.7922 2.7922 2.9752 2.9752 6.9270 6.9270 7.5350 7.5350 8.2586 8.2586 8.3282 8.3282 k = 0.4550 0.2627 0.3511 ( 3006 PWs) bands (ev): -23.2272 -23.2272 -23.2266 -23.2266 -8.1289 -8.1289 -7.9876 -7.9876 -7.4800 -7.4800 -7.1783 -7.1783 -7.0683 -7.0683 -7.0326 -7.0326 -6.4546 -6.4546 2.4675 2.4675 2.7884 2.7884 2.9739 2.9739 6.8782 6.8782 7.5691 7.5691 8.2817 8.2817 8.3422 8.3422 k = 0.4500 0.2598 0.3674 ( 3010 PWs) bands (ev): -23.2273 -23.2273 -23.2265 -23.2265 -8.1351 -8.1351 -7.9894 -7.9894 -7.4809 -7.4809 -7.1846 -7.1846 -7.0601 -7.0601 -7.0250 -7.0250 -6.4542 -6.4542 2.4728 2.4728 2.7844 2.7844 2.9733 2.9733 6.8294 6.8294 7.6050 7.6050 8.3064 8.3064 8.3518 8.3518 k = 0.4450 0.2569 0.3838 ( 3013 PWs) bands (ev): -23.2275 -23.2275 -23.2263 -23.2263 -8.1415 -8.1415 -7.9915 -7.9915 -7.4816 -7.4816 -7.1905 -7.1905 -7.0515 -7.0515 -7.0176 -7.0176 -6.4537 -6.4537 2.4776 2.4776 2.7801 2.7801 2.9734 2.9734 6.7811 6.7811 7.6417 7.6417 8.3298 8.3298 8.3606 8.3606 k = 0.4400 0.2540 0.4001 ( 3011 PWs) bands (ev): -23.2276 -23.2276 -23.2261 -23.2261 -8.1481 -8.1481 -7.9936 -7.9936 -7.4821 -7.4821 -7.1963 -7.1963 -7.0428 -7.0428 -7.0105 -7.0105 -6.4532 -6.4532 2.4819 2.4819 2.7760 2.7760 2.9744 2.9744 6.7339 6.7339 7.6781 7.6781 8.3422 8.3422 8.3794 8.3794 k = 0.4350 0.2511 0.4164 ( 3013 PWs) bands (ev): -23.2278 -23.2278 -23.2259 -23.2259 -8.1548 -8.1548 -7.9959 -7.9959 -7.4824 -7.4824 -7.2018 -7.2018 -7.0341 -7.0341 -7.0036 -7.0036 -6.4526 -6.4526 2.4852 2.4852 2.7725 2.7725 2.9761 2.9761 6.6882 6.6882 7.7126 7.7126 8.3440 8.3440 8.4097 8.4097 k = 0.4300 0.2483 0.4327 ( 3011 PWs) bands (ev): -23.2280 -23.2280 -23.2257 -23.2257 -8.1615 -8.1615 -7.9983 -7.9983 -7.4825 -7.4825 -7.2071 -7.2071 -7.0254 -7.0254 -6.9970 -6.9970 -6.4520 -6.4520 2.4872 2.4872 2.7698 2.7698 2.9785 2.9785 6.6443 6.6443 7.7437 7.7437 8.3440 8.3440 8.4449 8.4449 k = 0.4250 0.2454 0.4491 ( 3007 PWs) bands (ev): -23.2282 -23.2282 -23.2254 -23.2254 -8.1682 -8.1682 -8.0008 -8.0008 -7.4824 -7.4824 -7.2122 -7.2122 -7.0169 -7.0169 -6.9907 -6.9907 -6.4513 -6.4513 2.4876 2.4876 2.7684 2.7684 2.9816 2.9816 6.6024 6.6024 7.7696 7.7696 8.3464 8.3464 8.4832 8.4832 k = 0.4200 0.2425 0.4654 ( 3004 PWs) bands (ev): -23.2284 -23.2284 -23.2251 -23.2251 -8.1746 -8.1746 -8.0033 -8.0033 -7.4821 -7.4821 -7.2171 -7.2171 -7.0087 -7.0087 -6.9848 -6.9848 -6.4506 -6.4506 2.4862 2.4862 2.7685 2.7685 2.9852 2.9852 6.5629 6.5629 7.7888 7.7888 8.3536 8.3536 8.5240 8.5240 k = 0.4150 0.2396 0.4817 ( 3009 PWs) bands (ev): -23.2287 -23.2287 -23.2248 -23.2248 -8.1808 -8.1808 -8.0059 -8.0059 -7.4815 -7.4815 -7.2217 -7.2217 -7.0009 -7.0009 -6.9791 -6.9791 -6.4499 -6.4499 2.4828 2.4828 2.7704 2.7704 2.9893 2.9893 6.5258 6.5258 7.8002 7.8002 8.3672 8.3672 8.5672 8.5672 k = 0.4100 0.2367 0.4981 ( 3011 PWs) bands (ev): -23.2290 -23.2290 -23.2244 -23.2244 -8.1867 -8.1867 -8.0085 -8.0085 -7.4807 -7.4807 -7.2261 -7.2261 -6.9935 -6.9935 -6.9737 -6.9737 -6.4492 -6.4492 2.4775 2.4775 2.7741 2.7741 2.9937 2.9937 6.4914 6.4914 7.8039 7.8039 8.3872 8.3872 8.6125 8.6125 k = 0.4050 0.2338 0.5144 ( 3015 PWs) bands (ev): -23.2294 -23.2294 -23.2240 -23.2240 -8.1922 -8.1922 -8.0112 -8.0112 -7.4796 -7.4796 -7.2304 -7.2304 -6.9869 -6.9869 -6.9684 -6.9684 -6.4485 -6.4485 2.4704 2.4704 2.7794 2.7794 2.9984 2.9984 6.4598 6.4598 7.8009 7.8009 8.4128 8.4128 8.6598 8.6598 k = 0.4000 0.2309 0.5307 ( 3013 PWs) bands (ev): -23.2298 -23.2298 -23.2236 -23.2236 -8.1972 -8.1972 -8.0138 -8.0138 -7.4783 -7.4783 -7.2345 -7.2345 -6.9811 -6.9811 -6.9632 -6.9632 -6.4478 -6.4478 2.4616 2.4616 2.7863 2.7863 3.0033 3.0033 6.4311 6.4311 7.7926 7.7926 8.4420 8.4420 8.7090 8.7090 k = 0.3950 0.2281 0.5471 ( 3010 PWs) bands (ev): -23.2302 -23.2302 -23.2231 -23.2231 -8.2017 -8.2017 -8.0164 -8.0164 -7.4767 -7.4767 -7.2384 -7.2384 -6.9762 -6.9762 -6.9580 -6.9580 -6.4472 -6.4472 2.4515 2.4515 2.7943 2.7943 3.0082 3.0082 6.4054 6.4054 7.7809 7.7809 8.4725 8.4725 8.7597 8.7597 k = 0.3900 0.2252 0.5634 ( 3006 PWs) bands (ev): -23.2307 -23.2307 -23.2226 -23.2226 -8.2056 -8.2056 -8.0190 -8.0190 -7.4749 -7.4749 -7.2422 -7.2422 -6.9722 -6.9722 -6.9528 -6.9528 -6.4467 -6.4467 2.4403 2.4403 2.8033 2.8033 3.0132 3.0132 6.3827 6.3827 7.7674 7.7674 8.5020 8.5020 8.8116 8.8116 k = 0.3850 0.2223 0.5797 ( 3006 PWs) bands (ev): -23.2312 -23.2312 -23.2221 -23.2221 -8.2089 -8.2089 -8.0216 -8.0216 -7.4728 -7.4728 -7.2458 -7.2458 -6.9693 -6.9693 -6.9477 -6.9477 -6.4464 -6.4464 2.4283 2.4283 2.8129 2.8129 3.0180 3.0180 6.3632 6.3632 7.7535 7.7535 8.5280 8.5280 8.8637 8.8637 k = 0.3800 0.2194 0.5960 ( 3008 PWs) bands (ev): -23.2318 -23.2318 -23.2215 -23.2215 -8.2115 -8.2115 -8.0241 -8.0241 -7.4705 -7.4705 -7.2493 -7.2493 -6.9672 -6.9672 -6.9426 -6.9426 -6.4462 -6.4462 2.4157 2.4157 2.8229 2.8229 3.0227 3.0227 6.3468 6.3468 7.7403 7.7403 8.5484 8.5484 8.9115 8.9115 k = 0.3750 0.2165 0.6124 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.6250-0.0722 0.4082 ( 3004 PWs) bands (ev): -23.2323 -23.2323 -23.2209 -23.2209 -8.2133 -8.2133 -8.0266 -8.0266 -7.4679 -7.4679 -7.2527 -7.2527 -6.9660 -6.9660 -6.9378 -6.9378 -6.4462 -6.4462 2.4029 2.4029 2.8328 2.8328 3.0272 3.0272 6.3336 6.3336 7.7290 7.7290 8.5612 8.5612 8.9208 8.9208 k = 0.6161-0.0876 0.4082 ( 3016 PWs) bands (ev): -23.2334 -23.2334 -23.2198 -23.2198 -8.2158 -8.2158 -8.0310 -8.0310 -7.4628 -7.4628 -7.2588 -7.2588 -6.9645 -6.9645 -6.9296 -6.9296 -6.4466 -6.4466 2.3798 2.3798 2.8503 2.8503 3.0350 3.0350 6.3136 6.3136 7.7100 7.7100 8.5779 8.5779 8.8895 8.8895 k = 0.6071-0.1031 0.4082 ( 3008 PWs) bands (ev): -23.2344 -23.2344 -23.2188 -23.2188 -8.2177 -8.2177 -8.0355 -8.0355 -7.4572 -7.4572 -7.2652 -7.2652 -6.9630 -6.9630 -6.9217 -6.9217 -6.4471 -6.4471 2.3571 2.3571 2.8671 2.8671 3.0428 3.0428 6.2950 6.2950 7.6903 7.6903 8.5978 8.5978 8.8603 8.8603 k = 0.5982-0.1186 0.4082 ( 3008 PWs) bands (ev): -23.2353 -23.2353 -23.2179 -23.2179 -8.2194 -8.2194 -8.0399 -8.0399 -7.4512 -7.4512 -7.2718 -7.2718 -6.9617 -6.9617 -6.9144 -6.9144 -6.4477 -6.4477 2.3351 2.3351 2.8830 2.8830 3.0507 3.0507 6.2777 6.2777 7.6703 7.6703 8.6203 8.6203 8.8332 8.8332 k = 0.5893-0.1340 0.4082 ( 3002 PWs) bands (ev): -23.2362 -23.2362 -23.2170 -23.2170 -8.2206 -8.2206 -8.0443 -8.0443 -7.4448 -7.4448 -7.2785 -7.2785 -6.9604 -6.9604 -6.9075 -6.9075 -6.4484 -6.4484 2.3141 2.3141 2.8977 2.8977 3.0585 3.0585 6.2619 6.2619 7.6505 7.6505 8.6450 8.6450 8.8085 8.8085 k = 0.5804-0.1495 0.4082 ( 3010 PWs) bands (ev): -23.2370 -23.2370 -23.2162 -23.2162 -8.2216 -8.2216 -8.0485 -8.0485 -7.4381 -7.4381 -7.2855 -7.2855 -6.9592 -6.9592 -6.9012 -6.9012 -6.4492 -6.4492 2.2943 2.2943 2.9110 2.9110 3.0663 3.0663 6.2475 6.2475 7.6314 7.6314 8.6713 8.6713 8.7860 8.7860 k = 0.5714-0.1650 0.4082 ( 3002 PWs) bands (ev): -23.2377 -23.2377 -23.2154 -23.2154 -8.2222 -8.2222 -8.0524 -8.0524 -7.4311 -7.4311 -7.2926 -7.2926 -6.9581 -6.9581 -6.8955 -6.8955 -6.4500 -6.4500 2.2760 2.2760 2.9229 2.9229 3.0739 3.0739 6.2345 6.2345 7.6134 7.6134 8.6986 8.6986 8.7659 8.7659 k = 0.5625-0.1804 0.4082 ( 3004 PWs) bands (ev): -23.2383 -23.2383 -23.2148 -23.2148 -8.2227 -8.2227 -8.0562 -8.0562 -7.4239 -7.4239 -7.2997 -7.2997 -6.9571 -6.9571 -6.8904 -6.8904 -6.4507 -6.4507 2.2594 2.2594 2.9332 2.9332 3.0813 3.0813 6.2229 6.2229 7.5968 7.5968 8.7261 8.7261 8.7481 8.7481 k = 0.5536-0.1959 0.4082 ( 2996 PWs) bands (ev): -23.2389 -23.2389 -23.2142 -23.2142 -8.2229 -8.2229 -8.0596 -8.0596 -7.4167 -7.4167 -7.3070 -7.3070 -6.9562 -6.9562 -6.8858 -6.8858 -6.4514 -6.4514 2.2447 2.2447 2.9420 2.9420 3.0881 3.0881 6.2128 6.2128 7.5819 7.5819 8.7326 8.7326 8.7530 8.7530 k = 0.5446-0.2114 0.4082 ( 3002 PWs) bands (ev): -23.2393 -23.2393 -23.2137 -23.2137 -8.2231 -8.2231 -8.0626 -8.0626 -7.4094 -7.4094 -7.3141 -7.3141 -6.9555 -6.9555 -6.8820 -6.8820 -6.4521 -6.4521 2.2320 2.2320 2.9494 2.9494 3.0943 3.0943 6.2042 6.2042 7.5690 7.5690 8.7195 8.7195 8.7783 8.7783 k = 0.5357-0.2268 0.4082 ( 2998 PWs) bands (ev): -23.2397 -23.2397 -23.2133 -23.2133 -8.2231 -8.2231 -8.0651 -8.0651 -7.4024 -7.4024 -7.3211 -7.3211 -6.9549 -6.9549 -6.8788 -6.8788 -6.4526 -6.4526 2.2214 2.2214 2.9553 2.9553 3.0997 3.0997 6.1971 6.1971 7.5582 7.5582 8.7088 8.7088 8.8010 8.8010 k = 0.5268-0.2423 0.4082 ( 2998 PWs) bands (ev): -23.2400 -23.2400 -23.2130 -23.2130 -8.2231 -8.2231 -8.0672 -8.0672 -7.3957 -7.3957 -7.3276 -7.3276 -6.9544 -6.9544 -6.8763 -6.8763 -6.4530 -6.4530 2.2131 2.2131 2.9598 2.9598 3.1041 3.1041 6.1916 6.1916 7.5496 7.5496 8.7004 8.7004 8.8201 8.8201 k = 0.5179-0.2577 0.4082 ( 2998 PWs) bands (ev): -23.2402 -23.2402 -23.2128 -23.2128 -8.2230 -8.2230 -8.0686 -8.0686 -7.3900 -7.3900 -7.3333 -7.3333 -6.9541 -6.9541 -6.8745 -6.8745 -6.4534 -6.4534 2.2071 2.2071 2.9629 2.9629 3.1073 3.1073 6.1876 6.1876 7.5434 7.5434 8.6945 8.6945 8.8346 8.8346 k = 0.5089-0.2732 0.4082 ( 3008 PWs) bands (ev): -23.2404 -23.2404 -23.2127 -23.2127 -8.2230 -8.2230 -8.0695 -8.0695 -7.3859 -7.3859 -7.3374 -7.3374 -6.9539 -6.9539 -6.8735 -6.8735 -6.4536 -6.4536 2.2034 2.2034 2.9648 2.9648 3.1093 3.1093 6.1852 6.1852 7.5396 7.5396 8.6909 8.6909 8.8436 8.8436 k = 0.5000-0.2887 0.4082 ( 3002 PWs) bands (ev): -23.2405 -23.2405 -23.2126 -23.2126 -8.2230 -8.2230 -8.0698 -8.0698 -7.3844 -7.3844 -7.3389 -7.3389 -6.9538 -6.9538 -6.8731 -6.8731 -6.4537 -6.4537 2.2022 2.2022 2.9654 2.9654 3.1099 3.1099 6.1844 6.1844 7.5384 7.5384 8.6897 8.6897 8.8467 8.8467 Writing output data file Rb2Se.save init_run : 0.18s CPU 0.32s WALL ( 1 calls) electrons : 68.96s CPU 70.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 68.96s CPU 70.24s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 267 calls) cegterg : 62.66s CPU 63.55s WALL ( 401 calls) Called by sum_band: Called by *egterg: h_psi : 40.77s CPU 41.67s WALL ( 6460 calls) s_psi : 1.16s CPU 1.15s WALL ( 6460 calls) g_psi : 0.09s CPU 0.08s WALL ( 5792 calls) cdiaghg : 21.22s CPU 21.43s WALL ( 6059 calls) cegterg:over : 1.62s CPU 1.57s WALL ( 5792 calls) cegterg:upda : 1.14s CPU 1.21s WALL ( 5792 calls) cegterg:last : 0.68s CPU 0.69s WALL ( 935 calls) cdiaghg:chol : 1.14s CPU 1.12s WALL ( 6059 calls) cdiaghg:inve : 0.53s CPU 0.51s WALL ( 6059 calls) cdiaghg:para : 1.27s CPU 1.28s WALL ( 12118 calls) Called by h_psi: h_psi:vloc : 37.98s CPU 38.84s WALL ( 6460 calls) h_psi:vnl : 2.72s CPU 2.78s WALL ( 6460 calls) add_vuspsi : 1.41s CPU 1.46s WALL ( 6460 calls) General routines calbec : 1.28s CPU 1.30s WALL ( 6460 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 35.56s CPU 36.31s WALL ( 385216 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.21s WALL ( 534 calls) Parallel routines fft_scatter : 11.04s CPU 11.02s WALL ( 385239 calls) PWSCF : 1m16.52s CPU 1m29.00s WALL This run was terminated on: 21:10:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=