Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:40 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: ./CaAl2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 60 40 11 1848 1012 154 Max 61 41 12 1851 1027 157 Sum 2173 1459 421 66539 36661 5601 bravais-lattice index = 14 lattice parameter (alat) = 10.7166 a.u. unit-cell volume = 870.2812 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.716629 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 264 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0125000 -0.0072169 0.0102062), wk = 0.0037879 k( 3) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0037879 k( 4) = ( 0.0375000 -0.0216506 0.0306186), wk = 0.0037879 k( 5) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0037879 k( 6) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0037879 k( 7) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0037879 k( 8) = ( 0.0875000 -0.0505181 0.0714435), wk = 0.0037879 k( 9) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0037879 k( 10) = ( 0.1125000 -0.0649519 0.0918559), wk = 0.0037879 k( 11) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0037879 k( 12) = ( 0.1375000 -0.0793857 0.1122683), wk = 0.0037879 k( 13) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0037879 k( 14) = ( 0.1625000 -0.0938194 0.1326807), wk = 0.0037879 k( 15) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0037879 k( 16) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0037879 k( 17) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0037879 k( 18) = ( 0.2125000 -0.1226869 0.1735055), wk = 0.0037879 k( 19) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0037879 k( 20) = ( 0.2375000 -0.1371207 0.1939179), wk = 0.0037879 k( 21) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0037879 k( 22) = ( 0.2625000 -0.1515544 0.2143304), wk = 0.0037879 k( 23) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0037879 k( 24) = ( 0.2875000 -0.1659882 0.2347428), wk = 0.0037879 k( 25) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0037879 k( 26) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0037879 k( 27) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0037879 k( 28) = ( 0.3375000 -0.1948557 0.2755676), wk = 0.0037879 k( 29) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0037879 k( 30) = ( 0.3625000 -0.2092895 0.2959800), wk = 0.0037879 k( 31) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0037879 k( 32) = ( 0.3875000 -0.2237232 0.3163924), wk = 0.0037879 k( 33) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0037879 k( 34) = ( 0.4125000 -0.2381570 0.3368048), wk = 0.0037879 k( 35) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0037879 k( 36) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0037879 k( 37) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0037879 k( 38) = ( 0.4625000 -0.2670245 0.3776297), wk = 0.0037879 k( 39) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0037879 k( 40) = ( 0.4875000 -0.2814583 0.3980421), wk = 0.0037879 k( 41) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 k( 43) = ( 0.5000000 -0.2742414 0.4184545), wk = 0.0037879 k( 44) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0037879 k( 45) = ( 0.5000000 -0.2453739 0.4388669), wk = 0.0037879 k( 46) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0037879 k( 47) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0037879 k( 48) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0037879 k( 49) = ( 0.5000000 -0.1876388 0.4796917), wk = 0.0037879 k( 50) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0037879 k( 51) = ( 0.5000000 -0.1587713 0.5001042), wk = 0.0037879 k( 52) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0037879 k( 53) = ( 0.5000000 -0.1299038 0.5205166), wk = 0.0037879 k( 54) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0037879 k( 55) = ( 0.5000000 -0.1010363 0.5409290), wk = 0.0037879 k( 56) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0037879 k( 57) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0037879 k( 58) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0037879 k( 59) = ( 0.5000000 -0.0433013 0.5817538), wk = 0.0037879 k( 60) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0037879 k( 61) = ( 0.5000000 -0.0144338 0.6021662), wk = 0.0037879 k( 62) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0037879 k( 63) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0037879 k( 64) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0037879 k( 65) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0037879 k( 66) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0037879 k( 67) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0037879 k( 68) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0037879 k( 69) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0037879 k( 70) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0037879 k( 71) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0037879 k( 72) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0037879 k( 73) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0037879 k( 74) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0037879 k( 75) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0037879 k( 76) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0037879 k( 77) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 78) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 79) = ( 0.3660714 0.2113514 0.5977921), wk = 0.0037879 k( 80) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0037879 k( 81) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0037879 k( 82) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0037879 k( 83) = ( 0.3303571 0.1907318 0.5394710), wk = 0.0037879 k( 84) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0037879 k( 85) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0037879 k( 86) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0037879 k( 87) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0037879 k( 88) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0037879 k( 89) = ( 0.2767857 0.1598023 0.4519892), wk = 0.0037879 k( 90) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0037879 k( 91) = ( 0.2589286 0.1494925 0.4228286), wk = 0.0037879 k( 92) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0037879 k( 93) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0037879 k( 94) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0037879 k( 95) = ( 0.2232143 0.1288728 0.3645074), wk = 0.0037879 k( 96) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0037879 k( 97) = ( 0.2053571 0.1185630 0.3353468), wk = 0.0037879 k( 98) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0037879 k( 99) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0037879 k( 100) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0037879 k( 101) = ( 0.1696429 0.0979434 0.2770256), wk = 0.0037879 k( 102) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0037879 k( 103) = ( 0.1517857 0.0876335 0.2478650), wk = 0.0037879 k( 104) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0037879 k( 105) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0037879 k( 106) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0037879 k( 107) = ( 0.1160714 0.0670139 0.1895439), wk = 0.0037879 k( 108) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0037879 k( 109) = ( 0.0982143 0.0567040 0.1603833), wk = 0.0037879 k( 110) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0037879 k( 111) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0037879 k( 112) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0037879 k( 113) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0037879 k( 114) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0037879 k( 115) = ( 0.0446429 0.0257746 0.0729015), wk = 0.0037879 k( 116) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0037879 k( 117) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0037879 k( 118) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0037879 k( 119) = ( 0.0089286 0.0051549 0.0145803), wk = 0.0037879 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 122) = ( 0.0147059 0.0084904 0.0060037), wk = 0.0037879 k( 123) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0037879 k( 124) = ( 0.0441177 0.0254713 0.0180110), wk = 0.0037879 k( 125) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0037879 k( 126) = ( 0.0735294 0.0424522 0.0300183), wk = 0.0037879 k( 127) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0037879 k( 128) = ( 0.1029412 0.0594331 0.0420256), wk = 0.0037879 k( 129) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0037879 k( 130) = ( 0.1323529 0.0764140 0.0540329), wk = 0.0037879 k( 131) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0037879 k( 132) = ( 0.1617647 0.0933949 0.0660402), wk = 0.0037879 k( 133) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0037879 k( 134) = ( 0.1911765 0.1103758 0.0780475), wk = 0.0037879 k( 135) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0037879 k( 136) = ( 0.2205882 0.1273567 0.0900548), wk = 0.0037879 k( 137) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0037879 k( 138) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0037879 k( 139) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0037879 k( 140) = ( 0.2794118 0.1613185 0.1140694), wk = 0.0037879 k( 141) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0037879 k( 142) = ( 0.3088235 0.1782993 0.1260767), wk = 0.0037879 k( 143) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0037879 k( 144) = ( 0.3382353 0.1952802 0.1380840), wk = 0.0037879 k( 145) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0037879 k( 146) = ( 0.3676471 0.2122611 0.1500913), wk = 0.0037879 k( 147) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0037879 k( 148) = ( 0.3970588 0.2292420 0.1620986), wk = 0.0037879 k( 149) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0037879 k( 150) = ( 0.4264706 0.2462229 0.1741059), wk = 0.0037879 k( 151) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0037879 k( 152) = ( 0.4558823 0.2632038 0.1861132), wk = 0.0037879 k( 153) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0037879 k( 154) = ( 0.4852941 0.2801847 0.1981205), wk = 0.0037879 k( 155) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 156) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 157) = ( 0.5052083 0.2736400 0.2126293), wk = 0.0037879 k( 158) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0037879 k( 159) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0037879 k( 160) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0037879 k( 161) = ( 0.5260417 0.2134993 0.2466500), wk = 0.0037879 k( 162) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0037879 k( 163) = ( 0.5364583 0.1834290 0.2636604), wk = 0.0037879 k( 164) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0037879 k( 165) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0037879 k( 166) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0037879 k( 167) = ( 0.5572917 0.1232883 0.2976810), wk = 0.0037879 k( 168) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0037879 k( 169) = ( 0.5677083 0.0932180 0.3146914), wk = 0.0037879 k( 170) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0037879 k( 171) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0037879 k( 172) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0037879 k( 173) = ( 0.5885417 0.0330774 0.3487121), wk = 0.0037879 k( 174) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0037879 k( 175) = ( 0.5989583 0.0030070 0.3657224), wk = 0.0037879 k( 176) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0037879 k( 177) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0037879 k( 178) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0037879 k( 179) = ( 0.6197917 -0.0571336 0.3997431), wk = 0.0037879 k( 180) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 181) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 182) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0037879 k( 183) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0037879 k( 184) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0037879 k( 185) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0037879 k( 186) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0037879 k( 187) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0037879 k( 188) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0037879 k( 189) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0037879 k( 190) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0037879 k( 191) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0037879 k( 192) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0037879 k( 193) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0037879 k( 194) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0037879 k( 195) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0037879 k( 196) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0037879 k( 197) = ( 0.5000000 0.0103098 0.5977921), wk = 0.0037879 k( 198) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0037879 k( 199) = ( 0.5000000 0.0309295 0.5686316), wk = 0.0037879 k( 200) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0037879 k( 201) = ( 0.5000000 0.0515491 0.5394710), wk = 0.0037879 k( 202) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0037879 k( 203) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0037879 k( 204) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0037879 k( 205) = ( 0.5000000 0.0927884 0.4811498), wk = 0.0037879 k( 206) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0037879 k( 207) = ( 0.5000000 0.1134081 0.4519892), wk = 0.0037879 k( 208) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0037879 k( 209) = ( 0.5000000 0.1340277 0.4228286), wk = 0.0037879 k( 210) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0037879 k( 211) = ( 0.5000000 0.1546474 0.3936680), wk = 0.0037879 k( 212) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0037879 k( 213) = ( 0.5000000 0.1752670 0.3645074), wk = 0.0037879 k( 214) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0037879 k( 215) = ( 0.5000000 0.1958867 0.3353468), wk = 0.0037879 k( 216) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0037879 k( 217) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0037879 k( 218) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0037879 k( 219) = ( 0.5000000 0.2371260 0.2770256), wk = 0.0037879 k( 220) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0037879 k( 221) = ( 0.5000000 0.2577457 0.2478650), wk = 0.0037879 k( 222) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0037879 k( 223) = ( 0.5000000 0.2783653 0.2187044), wk = 0.0037879 k( 224) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037879 k( 226) = ( 0.4947917 0.2856681 0.2211345), wk = 0.0037879 k( 227) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0037879 k( 228) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0037879 k( 229) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0037879 k( 230) = ( 0.4739583 0.2736400 0.2891759), wk = 0.0037879 k( 231) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0037879 k( 232) = ( 0.4635417 0.2676259 0.3231966), wk = 0.0037879 k( 233) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0037879 k( 234) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0037879 k( 235) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0037879 k( 236) = ( 0.4427083 0.2555978 0.3912379), wk = 0.0037879 k( 237) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0037879 k( 238) = ( 0.4322917 0.2495837 0.4252586), wk = 0.0037879 k( 239) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0037879 k( 240) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0037879 k( 241) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0037879 k( 242) = ( 0.4114583 0.2375556 0.4933000), wk = 0.0037879 k( 243) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0037879 k( 244) = ( 0.4010417 0.2315415 0.5273207), wk = 0.0037879 k( 245) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0037879 k( 246) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0037879 k( 247) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0037879 k( 248) = ( 0.3802083 0.2195134 0.5953621), wk = 0.0037879 k( 249) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037879 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037879 k( 251) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0037879 k( 252) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0037879 k( 253) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0037879 k( 254) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0037879 k( 255) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0037879 k( 256) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0037879 k( 257) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0037879 k( 258) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0037879 k( 259) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0037879 k( 260) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0037879 k( 261) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0037879 k( 262) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0037879 k( 263) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0037879 k( 264) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037879 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 2) = ( 0.0125000 -0.0000000 0.0125000), wk = 0.0037879 k( 3) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0037879 k( 4) = ( 0.0375000 0.0000000 0.0375000), wk = 0.0037879 k( 5) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0037879 k( 6) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0037879 k( 7) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0037879 k( 8) = ( 0.0875000 -0.0000000 0.0875000), wk = 0.0037879 k( 9) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0037879 k( 10) = ( 0.1125000 0.0000000 0.1125000), wk = 0.0037879 k( 11) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0037879 k( 12) = ( 0.1375000 0.0000000 0.1375000), wk = 0.0037879 k( 13) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0037879 k( 14) = ( 0.1625000 0.0000000 0.1625000), wk = 0.0037879 k( 15) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0037879 k( 16) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0037879 k( 17) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0037879 k( 18) = ( 0.2125000 -0.0000000 0.2125000), wk = 0.0037879 k( 19) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0037879 k( 20) = ( 0.2375000 0.0000000 0.2375000), wk = 0.0037879 k( 21) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0037879 k( 22) = ( 0.2625000 -0.0000000 0.2625000), wk = 0.0037879 k( 23) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0037879 k( 24) = ( 0.2875000 -0.0000000 0.2875000), wk = 0.0037879 k( 25) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0037879 k( 26) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0037879 k( 27) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0037879 k( 28) = ( 0.3375000 -0.0000000 0.3375000), wk = 0.0037879 k( 29) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0037879 k( 30) = ( 0.3625000 -0.0000000 0.3625000), wk = 0.0037879 k( 31) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0037879 k( 32) = ( 0.3875000 -0.0000000 0.3875000), wk = 0.0037879 k( 33) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0037879 k( 34) = ( 0.4125000 -0.0000000 0.4125000), wk = 0.0037879 k( 35) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0037879 k( 36) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0037879 k( 37) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0037879 k( 38) = ( 0.4625000 0.0000000 0.4625000), wk = 0.0037879 k( 39) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0037879 k( 40) = ( 0.4875000 0.0000000 0.4875000), wk = 0.0037879 k( 41) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 k( 43) = ( 0.5000000 0.0125000 0.5125000), wk = 0.0037879 k( 44) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0037879 k( 45) = ( 0.5000000 0.0375000 0.5375000), wk = 0.0037879 k( 46) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0037879 k( 47) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0037879 k( 48) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0037879 k( 49) = ( 0.5000000 0.0875000 0.5875000), wk = 0.0037879 k( 50) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0037879 k( 51) = ( 0.5000000 0.1125000 0.6125000), wk = 0.0037879 k( 52) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0037879 k( 53) = ( 0.5000000 0.1375000 0.6375000), wk = 0.0037879 k( 54) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0037879 k( 55) = ( 0.5000000 0.1625000 0.6625000), wk = 0.0037879 k( 56) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0037879 k( 57) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0037879 k( 58) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0037879 k( 59) = ( 0.5000000 0.2125000 0.7125000), wk = 0.0037879 k( 60) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0037879 k( 61) = ( 0.5000000 0.2375000 0.7375000), wk = 0.0037879 k( 62) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 63) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 64) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0037879 k( 65) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0037879 k( 66) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0037879 k( 67) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0037879 k( 68) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0037879 k( 69) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0037879 k( 70) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0037879 k( 71) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0037879 k( 72) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0037879 k( 73) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0037879 k( 74) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0037879 k( 75) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0037879 k( 76) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0037879 k( 77) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 78) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 79) = ( 0.3660714 0.3660714 0.7321429), wk = 0.0037879 k( 80) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0037879 k( 81) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0037879 k( 82) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0037879 k( 83) = ( 0.3303571 0.3303571 0.6607143), wk = 0.0037879 k( 84) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0037879 k( 85) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0037879 k( 86) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0037879 k( 87) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0037879 k( 88) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0037879 k( 89) = ( 0.2767857 0.2767857 0.5535714), wk = 0.0037879 k( 90) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0037879 k( 91) = ( 0.2589286 0.2589286 0.5178571), wk = 0.0037879 k( 92) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0037879 k( 93) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0037879 k( 94) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0037879 k( 95) = ( 0.2232143 0.2232143 0.4464286), wk = 0.0037879 k( 96) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0037879 k( 97) = ( 0.2053571 0.2053571 0.4107143), wk = 0.0037879 k( 98) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0037879 k( 99) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0037879 k( 100) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0037879 k( 101) = ( 0.1696429 0.1696429 0.3392857), wk = 0.0037879 k( 102) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0037879 k( 103) = ( 0.1517857 0.1517857 0.3035714), wk = 0.0037879 k( 104) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0037879 k( 105) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0037879 k( 106) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0037879 k( 107) = ( 0.1160714 0.1160714 0.2321429), wk = 0.0037879 k( 108) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0037879 k( 109) = ( 0.0982143 0.0982143 0.1964286), wk = 0.0037879 k( 110) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0037879 k( 111) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0037879 k( 112) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0037879 k( 113) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0037879 k( 114) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0037879 k( 115) = ( 0.0446429 0.0446429 0.0892857), wk = 0.0037879 k( 116) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0037879 k( 117) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0037879 k( 118) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0037879 k( 119) = ( 0.0089286 0.0089286 0.0178571), wk = 0.0037879 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037879 k( 122) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0037879 k( 123) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0037879 k( 124) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0037879 k( 125) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0037879 k( 126) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0037879 k( 127) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0037879 k( 128) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0037879 k( 129) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0037879 k( 130) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0037879 k( 131) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0037879 k( 132) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0037879 k( 133) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0037879 k( 134) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0037879 k( 135) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0037879 k( 136) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0037879 k( 137) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0037879 k( 138) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037879 k( 139) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0037879 k( 140) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0037879 k( 141) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0037879 k( 142) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0037879 k( 143) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0037879 k( 144) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0037879 k( 145) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0037879 k( 146) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0037879 k( 147) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0037879 k( 148) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0037879 k( 149) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0037879 k( 150) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0037879 k( 151) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0037879 k( 152) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0037879 k( 153) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0037879 k( 154) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0037879 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 156) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 157) = ( 0.5052083 0.4895833 0.5052083), wk = 0.0037879 k( 158) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0037879 k( 159) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0037879 k( 160) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0037879 k( 161) = ( 0.5260417 0.4479167 0.5260417), wk = 0.0037879 k( 162) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0037879 k( 163) = ( 0.5364583 0.4270833 0.5364583), wk = 0.0037879 k( 164) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0037879 k( 165) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0037879 k( 166) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0037879 k( 167) = ( 0.5572917 0.3854167 0.5572917), wk = 0.0037879 k( 168) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0037879 k( 169) = ( 0.5677083 0.3645833 0.5677083), wk = 0.0037879 k( 170) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0037879 k( 171) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0037879 k( 172) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0037879 k( 173) = ( 0.5885417 0.3229167 0.5885417), wk = 0.0037879 k( 174) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0037879 k( 175) = ( 0.5989583 0.3020833 0.5989583), wk = 0.0037879 k( 176) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0037879 k( 177) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0037879 k( 178) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0037879 k( 179) = ( 0.6197917 0.2604167 0.6197917), wk = 0.0037879 k( 180) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 181) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 182) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0037879 k( 183) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0037879 k( 184) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0037879 k( 185) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0037879 k( 186) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0037879 k( 187) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0037879 k( 188) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0037879 k( 189) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0037879 k( 190) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0037879 k( 191) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0037879 k( 192) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0037879 k( 193) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0037879 k( 194) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0037879 k( 195) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 196) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037879 k( 197) = ( 0.5000000 0.2589286 0.7410714), wk = 0.0037879 k( 198) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0037879 k( 199) = ( 0.5000000 0.2767857 0.7232143), wk = 0.0037879 k( 200) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0037879 k( 201) = ( 0.5000000 0.2946429 0.7053571), wk = 0.0037879 k( 202) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0037879 k( 203) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0037879 k( 204) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0037879 k( 205) = ( 0.5000000 0.3303571 0.6696429), wk = 0.0037879 k( 206) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0037879 k( 207) = ( 0.5000000 0.3482143 0.6517857), wk = 0.0037879 k( 208) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0037879 k( 209) = ( 0.5000000 0.3660714 0.6339286), wk = 0.0037879 k( 210) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0037879 k( 211) = ( 0.5000000 0.3839286 0.6160714), wk = 0.0037879 k( 212) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0037879 k( 213) = ( 0.5000000 0.4017857 0.5982143), wk = 0.0037879 k( 214) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0037879 k( 215) = ( 0.5000000 0.4196429 0.5803571), wk = 0.0037879 k( 216) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0037879 k( 217) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0037879 k( 218) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0037879 k( 219) = ( 0.5000000 0.4553571 0.5446429), wk = 0.0037879 k( 220) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0037879 k( 221) = ( 0.5000000 0.4732143 0.5267857), wk = 0.0037879 k( 222) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0037879 k( 223) = ( 0.5000000 0.4910714 0.5089286), wk = 0.0037879 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037879 k( 226) = ( 0.4947917 0.4947917 0.5104167), wk = 0.0037879 k( 227) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0037879 k( 228) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0037879 k( 229) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0037879 k( 230) = ( 0.4739583 0.4739583 0.5520833), wk = 0.0037879 k( 231) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0037879 k( 232) = ( 0.4635417 0.4635417 0.5729167), wk = 0.0037879 k( 233) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0037879 k( 234) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0037879 k( 235) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0037879 k( 236) = ( 0.4427083 0.4427083 0.6145833), wk = 0.0037879 k( 237) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0037879 k( 238) = ( 0.4322917 0.4322917 0.6354167), wk = 0.0037879 k( 239) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0037879 k( 240) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0037879 k( 241) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0037879 k( 242) = ( 0.4114583 0.4114583 0.6770833), wk = 0.0037879 k( 243) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0037879 k( 244) = ( 0.4010417 0.4010417 0.6979167), wk = 0.0037879 k( 245) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0037879 k( 246) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0037879 k( 247) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0037879 k( 248) = ( 0.3802083 0.3802083 0.7395833), wk = 0.0037879 k( 249) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037879 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037879 k( 251) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0037879 k( 252) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0037879 k( 253) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0037879 k( 254) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0037879 k( 255) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0037879 k( 256) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0037879 k( 257) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0037879 k( 258) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0037879 k( 259) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0037879 k( 260) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0037879 k( 261) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0037879 k( 262) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0037879 k( 263) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0037879 k( 264) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037879 Dense grid: 66539 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 270, 40) NL pseudopotentials 0.42 Mb ( 135, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.00 Mb ( 448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 270, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaAl2.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.6 secs Computing kpt #: 7 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9.9 secs Computing kpt #: 8 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 11.3 secs Computing kpt #: 9 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.6 secs Computing kpt #: 10 total cpu time spent up to now is 14.0 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 15.4 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 16.7 secs Computing kpt #: 13 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 18.1 secs Computing kpt #: 14 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 19.5 secs Computing kpt #: 15 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 20.9 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 22.3 secs Computing kpt #: 17 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 23.7 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 25.1 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 26.4 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.8 secs Computing kpt #: 21 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 29.2 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 30.6 secs Computing kpt #: 23 total cpu time spent up to now is 31.5 secs Computing kpt #: 24 total cpu time spent up to now is 32.5 secs Computing kpt #: 25 total cpu time spent up to now is 33.4 secs Computing kpt #: 26 total cpu time spent up to now is 34.3 secs Computing kpt #: 27 total cpu time spent up to now is 35.3 secs Computing kpt #: 28 total cpu time spent up to now is 36.2 secs Computing kpt #: 29 total cpu time spent up to now is 37.1 secs Computing kpt #: 30 total cpu time spent up to now is 37.9 secs Computing kpt #: 31 total cpu time spent up to now is 38.8 secs Computing kpt #: 32 total cpu time spent up to now is 39.6 secs Computing kpt #: 33 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 41.0 secs Computing kpt #: 34 total cpu time spent up to now is 42.0 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 43.3 secs Computing kpt #: 36 total cpu time spent up to now is 44.2 secs Computing kpt #: 37 total cpu time spent up to now is 44.9 secs Computing kpt #: 38 total cpu time spent up to now is 45.6 secs Computing kpt #: 39 total cpu time spent up to now is 46.3 secs Computing kpt #: 40 total cpu time spent up to now is 47.0 secs Computing kpt #: 41 total cpu time spent up to now is 47.6 secs Computing kpt #: 42 total cpu time spent up to now is 48.2 secs Computing kpt #: 43 total cpu time spent up to now is 48.9 secs Computing kpt #: 44 total cpu time spent up to now is 49.6 secs Computing kpt #: 45 total cpu time spent up to now is 50.3 secs Computing kpt #: 46 total cpu time spent up to now is 51.0 secs Computing kpt #: 47 total cpu time spent up to now is 51.8 secs Computing kpt #: 48 total cpu time spent up to now is 52.6 secs Computing kpt #: 49 total cpu time spent up to now is 53.4 secs Computing kpt #: 50 total cpu time spent up to now is 54.2 secs Computing kpt #: 51 total cpu time spent up to now is 55.0 secs Computing kpt #: 52 total cpu time spent up to now is 55.8 secs Computing kpt #: 53 total cpu time spent up to now is 56.5 secs Computing kpt #: 54 total cpu time spent up to now is 57.2 secs Computing kpt #: 55 total cpu time spent up to now is 58.0 secs Computing kpt #: 56 total cpu time spent up to now is 58.7 secs Computing kpt #: 57 total cpu time spent up to now is 59.4 secs Computing kpt #: 58 total cpu time spent up to now is 60.2 secs Computing kpt #: 59 total cpu time spent up to now is 60.9 secs Computing kpt #: 60 total cpu time spent up to now is 61.7 secs Computing kpt #: 61 total cpu time spent up to now is 62.5 secs Computing kpt #: 62 total cpu time spent up to now is 63.3 secs Computing kpt #: 63 total cpu time spent up to now is 64.1 secs Computing kpt #: 64 total cpu time spent up to now is 64.8 secs Computing kpt #: 65 total cpu time spent up to now is 65.5 secs Computing kpt #: 66 total cpu time spent up to now is 66.2 secs Computing kpt #: 67 total cpu time spent up to now is 67.0 secs Computing kpt #: 68 total cpu time spent up to now is 67.8 secs Computing kpt #: 69 total cpu time spent up to now is 68.6 secs Computing kpt #: 70 total cpu time spent up to now is 69.3 secs Computing kpt #: 71 total cpu time spent up to now is 70.1 secs Computing kpt #: 72 total cpu time spent up to now is 70.9 secs Computing kpt #: 73 total cpu time spent up to now is 71.7 secs Computing kpt #: 74 total cpu time spent up to now is 72.5 secs Computing kpt #: 75 total cpu time spent up to now is 73.3 secs Computing kpt #: 76 total cpu time spent up to now is 74.1 secs Computing kpt #: 77 total cpu time spent up to now is 74.9 secs Computing kpt #: 78 total cpu time spent up to now is 75.7 secs Computing kpt #: 79 total cpu time spent up to now is 76.6 secs Computing kpt #: 80 total cpu time spent up to now is 77.5 secs Computing kpt #: 81 total cpu time spent up to now is 78.3 secs Computing kpt #: 82 total cpu time spent up to now is 79.2 secs Computing kpt #: 83 total cpu time spent up to now is 80.0 secs Computing kpt #: 84 total cpu time spent up to now is 80.8 secs Computing kpt #: 85 total cpu time spent up to now is 81.6 secs Computing kpt #: 86 total cpu time spent up to now is 82.3 secs Computing kpt #: 87 total cpu time spent up to now is 83.1 secs Computing kpt #: 88 total cpu time spent up to now is 83.8 secs Computing kpt #: 89 total cpu time spent up to now is 84.6 secs Computing kpt #: 90 total cpu time spent up to now is 85.3 secs Computing kpt #: 91 total cpu time spent up to now is 86.1 secs Computing kpt #: 92 total cpu time spent up to now is 86.8 secs Computing kpt #: 93 total cpu time spent up to now is 87.6 secs Computing kpt #: 94 total cpu time spent up to now is 88.4 secs Computing kpt #: 95 total cpu time spent up to now is 89.3 secs Computing kpt #: 96 total cpu time spent up to now is 90.4 secs Computing kpt #: 97 total cpu time spent up to now is 91.3 secs Computing kpt #: 98 total cpu time spent up to now is 92.4 secs Computing kpt #: 99 total cpu time spent up to now is 93.2 secs Computing kpt #: 100 total cpu time spent up to now is 94.0 secs Computing kpt #: 101 total cpu time spent up to now is 94.8 secs Computing kpt #: 102 total cpu time spent up to now is 95.6 secs Computing kpt #: 103 total cpu time spent up to now is 96.4 secs Computing kpt #: 104 total cpu time spent up to now is 97.1 secs Computing kpt #: 105 total cpu time spent up to now is 97.8 secs Computing kpt #: 106 total cpu time spent up to now is 98.4 secs Computing kpt #: 107 total cpu time spent up to now is 99.0 secs Computing kpt #: 108 total cpu time spent up to now is 99.6 secs Computing kpt #: 109 total cpu time spent up to now is 100.2 secs Computing kpt #: 110 total cpu time spent up to now is 100.7 secs Computing kpt #: 111 total cpu time spent up to now is 101.3 secs Computing kpt #: 112 total cpu time spent up to now is 101.9 secs Computing kpt #: 113 total cpu time spent up to now is 102.5 secs Computing kpt #: 114 total cpu time spent up to now is 103.1 secs Computing kpt #: 115 total cpu time spent up to now is 103.9 secs Computing kpt #: 116 total cpu time spent up to now is 104.8 secs Computing kpt #: 117 total cpu time spent up to now is 105.6 secs Computing kpt #: 118 total cpu time spent up to now is 106.7 secs Computing kpt #: 119 total cpu time spent up to now is 107.6 secs Computing kpt #: 120 total cpu time spent up to now is 108.4 secs Computing kpt #: 121 total cpu time spent up to now is 109.1 secs Computing kpt #: 122 total cpu time spent up to now is 110.0 secs Computing kpt #: 123 total cpu time spent up to now is 110.9 secs Computing kpt #: 124 total cpu time spent up to now is 111.7 secs Computing kpt #: 125 total cpu time spent up to now is 112.3 secs Computing kpt #: 126 total cpu time spent up to now is 113.1 secs Computing kpt #: 127 total cpu time spent up to now is 113.8 secs Computing kpt #: 128 total cpu time spent up to now is 114.3 secs Computing kpt #: 129 total cpu time spent up to now is 115.0 secs Computing kpt #: 130 total cpu time spent up to now is 115.5 secs Computing kpt #: 131 total cpu time spent up to now is 116.1 secs Computing kpt #: 132 total cpu time spent up to now is 116.6 secs Computing kpt #: 133 total cpu time spent up to now is 117.1 secs Computing kpt #: 134 total cpu time spent up to now is 117.6 secs Computing kpt #: 135 total cpu time spent up to now is 118.0 secs Computing kpt #: 136 total cpu time spent up to now is 118.5 secs Computing kpt #: 137 total cpu time spent up to now is 119.0 secs Computing kpt #: 138 total cpu time spent up to now is 119.5 secs Computing kpt #: 139 total cpu time spent up to now is 120.0 secs Computing kpt #: 140 total cpu time spent up to now is 120.5 secs Computing kpt #: 141 total cpu time spent up to now is 121.0 secs Computing kpt #: 142 total cpu time spent up to now is 121.7 secs Computing kpt #: 143 total cpu time spent up to now is 122.8 secs Computing kpt #: 144 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 124.2 secs Computing kpt #: 145 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 125.6 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 127.0 secs Computing kpt #: 147 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.4 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 129.7 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 131.1 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 132.5 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.9 secs Computing kpt #: 152 total cpu time spent up to now is 134.8 secs Computing kpt #: 153 total cpu time spent up to now is 135.7 secs Computing kpt #: 154 total cpu time spent up to now is 136.5 secs Computing kpt #: 155 total cpu time spent up to now is 137.4 secs Computing kpt #: 156 total cpu time spent up to now is 138.3 secs Computing kpt #: 157 total cpu time spent up to now is 139.1 secs Computing kpt #: 158 total cpu time spent up to now is 140.0 secs Computing kpt #: 159 total cpu time spent up to now is 140.8 secs Computing kpt #: 160 total cpu time spent up to now is 141.6 secs Computing kpt #: 161 total cpu time spent up to now is 142.5 secs Computing kpt #: 162 total cpu time spent up to now is 143.3 secs Computing kpt #: 163 total cpu time spent up to now is 144.1 secs Computing kpt #: 164 total cpu time spent up to now is 145.0 secs Computing kpt #: 165 total cpu time spent up to now is 145.9 secs Computing kpt #: 166 total cpu time spent up to now is 146.8 secs Computing kpt #: 167 total cpu time spent up to now is 147.7 secs Computing kpt #: 168 total cpu time spent up to now is 148.5 secs Computing kpt #: 169 total cpu time spent up to now is 149.4 secs Computing kpt #: 170 total cpu time spent up to now is 150.3 secs Computing kpt #: 171 total cpu time spent up to now is 151.2 secs Computing kpt #: 172 total cpu time spent up to now is 152.0 secs Computing kpt #: 173 total cpu time spent up to now is 153.0 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 154.4 secs Computing kpt #: 175 total cpu time spent up to now is 155.3 secs Computing kpt #: 176 total cpu time spent up to now is 156.4 secs Computing kpt #: 177 total cpu time spent up to now is 157.4 secs Computing kpt #: 178 total cpu time spent up to now is 158.4 secs Computing kpt #: 179 total cpu time spent up to now is 159.2 secs Computing kpt #: 180 total cpu time spent up to now is 160.1 secs Computing kpt #: 181 total cpu time spent up to now is 161.2 secs Computing kpt #: 182 total cpu time spent up to now is 162.0 secs Computing kpt #: 183 total cpu time spent up to now is 162.8 secs Computing kpt #: 184 total cpu time spent up to now is 163.6 secs Computing kpt #: 185 total cpu time spent up to now is 164.4 secs Computing kpt #: 186 total cpu time spent up to now is 165.2 secs Computing kpt #: 187 total cpu time spent up to now is 166.0 secs Computing kpt #: 188 total cpu time spent up to now is 166.8 secs Computing kpt #: 189 total cpu time spent up to now is 167.6 secs Computing kpt #: 190 total cpu time spent up to now is 168.4 secs Computing kpt #: 191 total cpu time spent up to now is 169.2 secs Computing kpt #: 192 total cpu time spent up to now is 169.9 secs Computing kpt #: 193 total cpu time spent up to now is 170.6 secs Computing kpt #: 194 total cpu time spent up to now is 171.3 secs Computing kpt #: 195 total cpu time spent up to now is 172.1 secs Computing kpt #: 196 total cpu time spent up to now is 172.9 secs Computing kpt #: 197 total cpu time spent up to now is 173.7 secs Computing kpt #: 198 total cpu time spent up to now is 174.5 secs Computing kpt #: 199 total cpu time spent up to now is 175.2 secs Computing kpt #: 200 total cpu time spent up to now is 175.9 secs Computing kpt #: 201 total cpu time spent up to now is 176.6 secs Computing kpt #: 202 total cpu time spent up to now is 177.3 secs Computing kpt #: 203 total cpu time spent up to now is 178.0 secs Computing kpt #: 204 total cpu time spent up to now is 178.7 secs Computing kpt #: 205 total cpu time spent up to now is 179.4 secs Computing kpt #: 206 total cpu time spent up to now is 180.1 secs Computing kpt #: 207 total cpu time spent up to now is 180.8 secs Computing kpt #: 208 total cpu time spent up to now is 181.5 secs Computing kpt #: 209 total cpu time spent up to now is 182.2 secs Computing kpt #: 210 total cpu time spent up to now is 182.9 secs Computing kpt #: 211 total cpu time spent up to now is 183.6 secs Computing kpt #: 212 total cpu time spent up to now is 184.3 secs Computing kpt #: 213 total cpu time spent up to now is 185.0 secs Computing kpt #: 214 total cpu time spent up to now is 185.7 secs Computing kpt #: 215 total cpu time spent up to now is 186.4 secs Computing kpt #: 216 total cpu time spent up to now is 187.1 secs Computing kpt #: 217 total cpu time spent up to now is 187.9 secs Computing kpt #: 218 total cpu time spent up to now is 188.6 secs Computing kpt #: 219 total cpu time spent up to now is 189.4 secs Computing kpt #: 220 total cpu time spent up to now is 190.1 secs Computing kpt #: 221 total cpu time spent up to now is 190.9 secs Computing kpt #: 222 total cpu time spent up to now is 191.8 secs Computing kpt #: 223 total cpu time spent up to now is 192.7 secs Computing kpt #: 224 total cpu time spent up to now is 193.5 secs Computing kpt #: 225 total cpu time spent up to now is 194.4 secs Computing kpt #: 226 total cpu time spent up to now is 195.3 secs Computing kpt #: 227 total cpu time spent up to now is 196.1 secs Computing kpt #: 228 total cpu time spent up to now is 197.0 secs Computing kpt #: 229 total cpu time spent up to now is 197.8 secs Computing kpt #: 230 total cpu time spent up to now is 198.7 secs Computing kpt #: 231 total cpu time spent up to now is 199.5 secs Computing kpt #: 232 total cpu time spent up to now is 200.4 secs Computing kpt #: 233 total cpu time spent up to now is 201.2 secs Computing kpt #: 234 total cpu time spent up to now is 202.1 secs Computing kpt #: 235 total cpu time spent up to now is 203.0 secs Computing kpt #: 236 total cpu time spent up to now is 203.8 secs Computing kpt #: 237 total cpu time spent up to now is 204.7 secs Computing kpt #: 238 total cpu time spent up to now is 205.6 secs Computing kpt #: 239 total cpu time spent up to now is 206.5 secs Computing kpt #: 240 total cpu time spent up to now is 207.4 secs Computing kpt #: 241 total cpu time spent up to now is 208.3 secs Computing kpt #: 242 total cpu time spent up to now is 209.2 secs Computing kpt #: 243 total cpu time spent up to now is 210.1 secs Computing kpt #: 244 total cpu time spent up to now is 211.1 secs Computing kpt #: 245 total cpu time spent up to now is 212.1 secs Computing kpt #: 246 total cpu time spent up to now is 213.1 secs Computing kpt #: 247 total cpu time spent up to now is 214.0 secs Computing kpt #: 248 total cpu time spent up to now is 214.8 secs Computing kpt #: 249 total cpu time spent up to now is 215.6 secs Computing kpt #: 250 total cpu time spent up to now is 216.4 secs Computing kpt #: 251 total cpu time spent up to now is 217.2 secs Computing kpt #: 252 total cpu time spent up to now is 218.0 secs Computing kpt #: 253 total cpu time spent up to now is 218.8 secs Computing kpt #: 254 total cpu time spent up to now is 219.6 secs Computing kpt #: 255 total cpu time spent up to now is 220.4 secs Computing kpt #: 256 total cpu time spent up to now is 221.4 secs Computing kpt #: 257 total cpu time spent up to now is 222.3 secs Computing kpt #: 258 total cpu time spent up to now is 223.3 secs Computing kpt #: 259 total cpu time spent up to now is 224.2 secs Computing kpt #: 260 total cpu time spent up to now is 225.0 secs Computing kpt #: 261 total cpu time spent up to now is 225.7 secs Computing kpt #: 262 total cpu time spent up to now is 226.3 secs Computing kpt #: 263 total cpu time spent up to now is 226.9 secs Computing kpt #: 264 total cpu time spent up to now is 227.6 secs ethr = 3.13E-08, avg # of iterations = 53.4 total cpu time spent up to now is 227.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -33.5864 -33.5864 -33.5423 -33.5423 -14.9317 -14.9317 -14.8108 -14.8108 -14.5601 -14.5601 -14.5601 -14.5601 -14.4335 -14.4335 -14.4335 -14.4335 -1.5104 -1.5104 3.7417 3.7417 4.8680 4.8680 4.8704 4.8704 4.8704 4.8704 5.2066 5.2066 5.2173 5.2173 5.2173 5.2173 6.1512 6.1512 6.1512 6.1512 8.0780 8.0780 9.8696 9.8696 k = 0.0125-0.0072 0.0102 ( 4621 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9317 -14.9317 -14.8109 -14.8109 -14.5601 -14.5601 -14.5601 -14.5601 -14.4335 -14.4335 -14.4335 -14.4335 -1.5091 -1.5091 3.7317 3.7317 4.8518 4.8518 4.8530 4.8530 4.8760 4.8760 5.2090 5.2090 5.2308 5.2308 5.2363 5.2363 6.1525 6.1525 6.1551 6.1551 8.0839 8.0839 9.8685 9.8685 k = 0.0250-0.0144 0.0204 ( 4613 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9316 -14.9316 -14.8111 -14.8111 -14.5601 -14.5601 -14.5599 -14.5599 -14.4335 -14.4335 -14.4334 -14.4334 -1.5050 -1.5050 3.7026 3.7026 4.8091 4.8091 4.8094 4.8094 4.8943 4.8943 5.1991 5.1991 5.2797 5.2797 5.2854 5.2854 6.1563 6.1563 6.1668 6.1668 8.1016 8.1016 9.8651 9.8651 k = 0.0375-0.0217 0.0306 ( 4609 PWs) bands (ev): -33.5863 -33.5863 -33.5425 -33.5425 -14.9315 -14.9315 -14.8115 -14.8115 -14.5600 -14.5600 -14.5597 -14.5597 -14.4336 -14.4336 -14.4334 -14.4334 -1.4983 -1.4983 3.6566 3.6566 4.7527 4.7527 4.7531 4.7531 4.9223 4.9223 5.1818 5.1818 5.3468 5.3468 5.3518 5.3518 6.1627 6.1627 6.1861 6.1861 8.1306 8.1306 9.8591 9.8592 k = 0.0500-0.0289 0.0408 ( 4609 PWs) bands (ev): -33.5862 -33.5862 -33.5426 -33.5426 -14.9313 -14.9313 -14.8121 -14.8121 -14.5600 -14.5600 -14.5594 -14.5594 -14.4337 -14.4337 -14.4333 -14.4333 -1.4888 -1.4888 3.5966 3.5966 4.6906 4.6906 4.6915 4.6915 4.9570 4.9570 5.1580 5.1580 5.4235 5.4235 5.4280 5.4280 6.1717 6.1717 6.2126 6.2126 8.1705 8.1705 9.8506 9.8507 k = 0.0625-0.0361 0.0510 ( 4605 PWs) bands (ev): -33.5860 -33.5860 -33.5428 -33.5428 -14.9311 -14.9311 -14.8129 -14.8129 -14.5599 -14.5599 -14.5590 -14.5590 -14.4338 -14.4338 -14.4333 -14.4333 -1.4767 -1.4767 3.5256 3.5256 4.6265 4.6265 4.6278 4.6278 4.9957 4.9957 5.1285 5.1285 5.5063 5.5063 5.5104 5.5104 6.1832 6.1832 6.2459 6.2459 8.2205 8.2205 9.8397 9.8397 k = 0.0750-0.0433 0.0612 ( 4601 PWs) bands (ev): -33.5858 -33.5858 -33.5429 -33.5429 -14.9308 -14.9308 -14.8138 -14.8138 -14.5598 -14.5598 -14.5585 -14.5585 -14.4340 -14.4340 -14.4332 -14.4332 -1.4618 -1.4618 3.4462 3.4462 4.5623 4.5623 4.5639 4.5639 5.0358 5.0358 5.0941 5.0941 5.5933 5.5933 5.5971 5.5971 6.1972 6.1972 6.2853 6.2853 8.2798 8.2798 9.8273 9.8273 k = 0.0875-0.0505 0.0714 ( 4601 PWs) bands (ev): -33.5856 -33.5856 -33.5432 -33.5432 -14.9304 -14.9304 -14.8149 -14.8149 -14.5597 -14.5597 -14.5580 -14.5580 -14.4342 -14.4342 -14.4331 -14.4331 -1.4444 -1.4444 3.3604 3.3604 4.4989 4.4989 4.5007 4.5007 5.0556 5.0556 5.0755 5.0755 5.6837 5.6837 5.6872 5.6872 6.2138 6.2138 6.3300 6.3300 8.3474 8.3474 9.8147 9.8147 k = 0.1000-0.0577 0.0816 ( 4597 PWs) bands (ev): -33.5853 -33.5853 -33.5434 -33.5434 -14.9300 -14.9300 -14.8161 -14.8161 -14.5596 -14.5596 -14.5574 -14.5574 -14.4344 -14.4344 -14.4331 -14.4331 -1.4243 -1.4243 3.2698 3.2698 4.4366 4.4366 4.4386 4.4386 5.0137 5.0137 5.1135 5.1135 5.7769 5.7769 5.7802 5.7802 6.2330 6.2330 6.3791 6.3791 8.4225 8.4225 9.8036 9.8036 k = 0.1125-0.0650 0.0919 ( 4585 PWs) bands (ev): -33.5850 -33.5850 -33.5437 -33.5437 -14.9296 -14.9296 -14.8174 -14.8174 -14.5594 -14.5594 -14.5567 -14.5567 -14.4346 -14.4346 -14.4329 -14.4329 -1.4016 -1.4016 3.1758 3.1758 4.3759 4.3759 4.3780 4.3780 4.9692 4.9692 5.1488 5.1488 5.8726 5.8726 5.8757 5.8757 6.2547 6.2547 6.4314 6.4314 8.5041 8.5041 9.7954 9.7955 k = 0.1250-0.0722 0.1021 ( 4593 PWs) bands (ev): -33.5847 -33.5847 -33.5440 -33.5440 -14.9291 -14.9291 -14.8189 -14.8189 -14.5593 -14.5593 -14.5560 -14.5560 -14.4349 -14.4349 -14.4329 -14.4329 -1.3763 -1.3763 3.0794 3.0794 4.3168 4.3168 4.3190 4.3190 4.9228 4.9228 5.1807 5.1807 5.9705 5.9705 5.9734 5.9734 6.2789 6.2789 6.4859 6.4859 8.5913 8.5913 9.7913 9.7915 k = 0.1375-0.0794 0.1123 ( 4597 PWs) bands (ev): -33.5844 -33.5844 -33.5444 -33.5444 -14.9285 -14.9285 -14.8205 -14.8205 -14.5591 -14.5591 -14.5552 -14.5552 -14.4352 -14.4352 -14.4328 -14.4328 -1.3485 -1.3485 2.9812 2.9812 4.2596 4.2596 4.2618 4.2618 4.8751 4.8751 5.2087 5.2087 6.0705 6.0705 6.0732 6.0732 6.3057 6.3057 6.5415 6.5415 8.6831 8.6831 9.7900 9.7902 k = 0.1500-0.0866 0.1225 ( 4605 PWs) bands (ev): -33.5840 -33.5840 -33.5447 -33.5447 -14.9279 -14.9279 -14.8223 -14.8223 -14.5589 -14.5589 -14.5545 -14.5545 -14.4355 -14.4355 -14.4327 -14.4327 -1.3182 -1.3182 2.8820 2.8820 4.2042 4.2042 4.2065 4.2065 4.8268 4.8268 5.2326 5.2326 6.1723 6.1723 6.1749 6.1749 6.3350 6.3350 6.5972 6.5972 8.7785 8.7785 9.7847 9.7876 k = 0.1625-0.0938 0.1327 ( 4605 PWs) bands (ev): -33.5836 -33.5836 -33.5451 -33.5451 -14.9273 -14.9273 -14.8242 -14.8242 -14.5587 -14.5587 -14.5536 -14.5536 -14.4358 -14.4358 -14.4327 -14.4327 -1.2854 -1.2854 2.7821 2.7821 4.1507 4.1507 4.1531 4.1531 4.7784 4.7784 5.2520 5.2520 6.2759 6.2759 6.2783 6.2783 6.3669 6.3669 6.6524 6.6524 8.8767 8.8767 9.7728 9.7736 k = 0.1750-0.1010 0.1429 ( 4597 PWs) bands (ev): -33.5831 -33.5831 -33.5456 -33.5456 -14.9265 -14.9265 -14.8261 -14.8261 -14.5584 -14.5584 -14.5528 -14.5528 -14.4361 -14.4361 -14.4326 -14.4326 -1.2502 -1.2502 2.6819 2.6819 4.0992 4.0992 4.1016 4.1016 4.7304 4.7304 5.2666 5.2666 6.3808 6.3808 6.3834 6.3834 6.4016 6.4016 6.7066 6.7066 8.9767 8.9767 9.7584 9.7588 k = 0.1875-0.1083 0.1531 ( 4588 PWs) bands (ev): -33.5827 -33.5827 -33.5460 -33.5460 -14.9257 -14.9257 -14.8282 -14.8282 -14.5581 -14.5581 -14.5520 -14.5520 -14.4364 -14.4364 -14.4325 -14.4325 -1.2125 -1.2125 2.5818 2.5818 4.0497 4.0497 4.0521 4.0521 4.6831 4.6831 5.2762 5.2762 6.4379 6.4379 6.4881 6.4881 6.4899 6.4899 6.7595 6.7595 9.0775 9.0775 9.7427 9.7436 k = 0.2000-0.1155 0.1633 ( 4588 PWs) bands (ev): -33.5822 -33.5822 -33.5465 -33.5465 -14.9249 -14.9249 -14.8303 -14.8303 -14.5578 -14.5578 -14.5511 -14.5511 -14.4366 -14.4366 -14.4324 -14.4324 -1.1726 -1.1726 2.4819 2.4819 4.0022 4.0022 4.0046 4.0046 4.6371 4.6371 5.2805 5.2805 6.4774 6.4774 6.5961 6.5961 6.5978 6.5978 6.8113 6.8113 9.1781 9.1781 9.7264 9.7270 k = 0.2125-0.1227 0.1735 ( 4596 PWs) bands (ev): -33.5817 -33.5817 -33.5471 -33.5471 -14.9240 -14.9240 -14.8325 -14.8325 -14.5576 -14.5576 -14.5503 -14.5503 -14.4369 -14.4369 -14.4324 -14.4324 -1.1303 -1.1303 2.3825 2.3825 3.9567 3.9567 3.9590 3.9590 4.5926 4.5926 5.2793 5.2793 6.5193 6.5193 6.7053 6.7053 6.7069 6.7069 6.8622 6.8622 9.2771 9.2771 9.7090 9.7097 k = 0.2250-0.1299 0.1837 ( 4596 PWs) bands (ev): -33.5811 -33.5811 -33.5476 -33.5476 -14.9231 -14.9231 -14.8348 -14.8348 -14.5572 -14.5572 -14.5496 -14.5496 -14.4372 -14.4372 -14.4323 -14.4323 -1.0858 -1.0858 2.2836 2.2836 3.9132 3.9132 3.9155 3.9155 4.5500 4.5500 5.2724 5.2724 6.5637 6.5637 6.8155 6.8155 6.8169 6.8169 6.9130 6.9130 9.3735 9.3735 9.6913 9.6917 k = 0.2375-0.1371 0.1939 ( 4584 PWs) bands (ev): -33.5805 -33.5805 -33.5482 -33.5482 -14.9220 -14.9220 -14.8371 -14.8371 -14.5568 -14.5568 -14.5488 -14.5488 -14.4374 -14.4374 -14.4323 -14.4323 -1.0392 -1.0392 2.1855 2.1855 3.8717 3.8717 3.8740 3.8740 4.5094 4.5094 5.2598 5.2598 6.6107 6.6107 6.9265 6.9265 6.9278 6.9278 6.9642 6.9642 9.4658 9.4658 9.6729 9.6765 k = 0.2500-0.1443 0.2041 ( 4584 PWs) bands (ev): -33.5799 -33.5799 -33.5488 -33.5488 -14.9210 -14.9210 -14.8395 -14.8395 -14.5565 -14.5565 -14.5481 -14.5481 -14.4376 -14.4376 -14.4323 -14.4323 -0.9903 -0.9903 2.0881 2.0881 3.8322 3.8322 3.8344 3.8344 4.4712 4.4712 5.2415 5.2415 6.6601 6.6601 7.0164 7.0164 7.0381 7.0381 7.0394 7.0394 9.5524 9.5524 9.6545 9.6551 k = 0.2625-0.1516 0.2143 ( 4592 PWs) bands (ev): -33.5793 -33.5793 -33.5494 -33.5494 -14.9199 -14.9199 -14.8419 -14.8419 -14.5561 -14.5561 -14.5474 -14.5474 -14.4378 -14.4378 -14.4322 -14.4322 -0.9395 -0.9395 1.9916 1.9916 3.7947 3.7947 3.7969 3.7969 4.4355 4.4355 5.2177 5.2177 6.7119 6.7119 7.0705 7.0705 7.1502 7.1502 7.1512 7.1512 9.6314 9.6314 9.6354 9.6362 k = 0.2750-0.1588 0.2245 ( 4608 PWs) bands (ev): -33.5787 -33.5787 -33.5501 -33.5501 -14.9188 -14.9188 -14.8444 -14.8444 -14.5557 -14.5557 -14.5469 -14.5469 -14.4380 -14.4380 -14.4323 -14.4323 -0.8866 -0.8866 1.8960 1.8960 3.7592 3.7592 3.7613 3.7613 4.4026 4.4026 5.1888 5.1888 6.7662 6.7662 7.1270 7.1270 7.2623 7.2623 7.2632 7.2632 9.6157 9.6157 9.6332 9.6332 k = 0.2875-0.1660 0.2347 ( 4608 PWs) bands (ev): -33.5780 -33.5780 -33.5507 -33.5507 -14.9175 -14.9175 -14.8469 -14.8469 -14.5553 -14.5553 -14.5463 -14.5463 -14.4381 -14.4381 -14.4323 -14.4323 -0.8318 -0.8318 1.8014 1.8014 3.7257 3.7257 3.7277 3.7277 4.3726 4.3726 5.1551 5.1551 6.8230 6.8230 7.1864 7.1864 7.3742 7.3742 7.3751 7.3751 9.5959 9.5959 9.6127 9.6127 k = 0.3000-0.1732 0.2449 ( 4612 PWs) bands (ev): -33.5773 -33.5773 -33.5514 -33.5514 -14.9163 -14.9163 -14.8495 -14.8495 -14.5548 -14.5548 -14.5458 -14.5458 -14.4382 -14.4382 -14.4324 -14.4324 -0.7750 -0.7750 1.7076 1.7076 3.6941 3.6941 3.6961 3.6961 4.3457 4.3457 5.1171 5.1171 6.8823 6.8823 7.2492 7.2492 7.4857 7.4857 7.4864 7.4864 9.5757 9.5757 9.5919 9.5919 k = 0.3125-0.1804 0.2552 ( 4604 PWs) bands (ev): -33.5766 -33.5766 -33.5521 -33.5521 -14.9149 -14.9149 -14.8520 -14.8520 -14.5543 -14.5543 -14.5454 -14.5454 -14.4383 -14.4383 -14.4324 -14.4324 -0.7165 -0.7165 1.6149 1.6149 3.6646 3.6646 3.6665 3.6665 4.3219 4.3219 5.0755 5.0755 6.9439 6.9439 7.3156 7.3156 7.5963 7.5963 7.5969 7.5969 9.5553 9.5553 9.5707 9.5707 k = 0.3250-0.1876 0.2654 ( 4616 PWs) bands (ev): -33.5759 -33.5759 -33.5528 -33.5528 -14.9135 -14.9135 -14.8546 -14.8546 -14.5539 -14.5539 -14.5450 -14.5450 -14.4383 -14.4383 -14.4325 -14.4325 -0.6562 -0.6562 1.5231 1.5231 3.6370 3.6370 3.6388 3.6388 4.3015 4.3015 5.0308 5.0308 7.0080 7.0080 7.3857 7.3857 7.7056 7.7056 7.7061 7.7061 9.5345 9.5345 9.5492 9.5492 k = 0.3375-0.1949 0.2756 ( 4616 PWs) bands (ev): -33.5751 -33.5751 -33.5536 -33.5536 -14.9121 -14.9121 -14.8571 -14.8571 -14.5534 -14.5534 -14.5447 -14.5447 -14.4383 -14.4383 -14.4326 -14.4326 -0.5943 -0.5943 1.4323 1.4323 3.6113 3.6113 3.6130 3.6130 4.2845 4.2845 4.9837 4.9837 7.0745 7.0745 7.4597 7.4597 7.8132 7.8132 7.8137 7.8137 9.5134 9.5134 9.5274 9.5274 k = 0.3500-0.2021 0.2858 ( 4608 PWs) bands (ev): -33.5744 -33.5744 -33.5543 -33.5543 -14.9106 -14.9106 -14.8596 -14.8596 -14.5529 -14.5529 -14.5445 -14.5445 -14.4382 -14.4382 -14.4327 -14.4327 -0.5307 -0.5307 1.3425 1.3425 3.5877 3.5877 3.5892 3.5892 4.2709 4.2709 4.9348 4.9348 7.1434 7.1434 7.5375 7.5375 7.9185 7.9185 7.9190 7.9190 9.4277 9.4277 9.4920 9.4920 k = 0.3625-0.2093 0.2960 ( 4616 PWs) bands (ev): -33.5736 -33.5736 -33.5551 -33.5551 -14.9090 -14.9090 -14.8622 -14.8622 -14.5524 -14.5524 -14.5443 -14.5443 -14.4381 -14.4381 -14.4329 -14.4329 -0.4656 -0.4656 1.2536 1.2536 3.5659 3.5659 3.5674 3.5674 4.2610 4.2610 4.8847 4.8847 7.2146 7.2146 7.6192 7.6192 8.0211 8.0211 8.0215 8.0215 9.3138 9.3138 9.4702 9.4702 k = 0.3750-0.2165 0.3062 ( 4600 PWs) bands (ev): -33.5728 -33.5728 -33.5559 -33.5559 -14.9074 -14.9074 -14.8647 -14.8647 -14.5518 -14.5518 -14.5442 -14.5442 -14.4380 -14.4380 -14.4330 -14.4330 -0.3990 -0.3990 1.1656 1.1656 3.5461 3.5461 3.5474 3.5474 4.2547 4.2547 4.8340 4.8340 7.2882 7.2882 7.7045 7.7045 8.1202 8.1202 8.1207 8.1207 9.2009 9.2009 9.4480 9.4481 k = 0.3875-0.2237 0.3164 ( 4584 PWs) bands (ev): -33.5719 -33.5719 -33.5567 -33.5567 -14.9057 -14.9057 -14.8671 -14.8671 -14.5512 -14.5512 -14.5442 -14.5442 -14.4378 -14.4378 -14.4331 -14.4331 -0.3310 -0.3310 1.0786 1.0786 3.5282 3.5282 3.5294 3.5294 4.2521 4.2521 4.7833 4.7833 7.3642 7.3642 7.7935 7.7935 8.2153 8.2153 8.2158 8.2158 9.0890 9.0890 9.4255 9.4255 k = 0.4000-0.2309 0.3266 ( 4568 PWs) bands (ev): -33.5711 -33.5711 -33.5575 -33.5575 -14.9040 -14.9040 -14.8695 -14.8695 -14.5507 -14.5507 -14.5442 -14.5442 -14.4375 -14.4375 -14.4332 -14.4332 -0.2617 -0.2617 0.9924 0.9924 3.5122 3.5122 3.5133 3.5133 4.2532 4.2532 4.7331 4.7331 7.4424 7.4424 7.8858 7.8858 8.3057 8.3057 8.3062 8.3062 8.9783 8.9783 9.4027 9.4030 k = 0.4125-0.2382 0.3368 ( 4584 PWs) bands (ev): -33.5703 -33.5703 -33.5584 -33.5584 -14.9023 -14.9023 -14.8720 -14.8720 -14.5501 -14.5501 -14.5443 -14.5443 -14.4373 -14.4373 -14.4335 -14.4335 -0.1910 -0.1910 0.9072 0.9072 3.4981 3.4981 3.4991 3.4991 4.2581 4.2581 4.6838 4.6838 7.5229 7.5229 7.9814 7.9814 8.3903 8.3903 8.3909 8.3909 8.8688 8.8688 9.3796 9.3799 k = 0.4250-0.2454 0.3470 ( 4584 PWs) bands (ev): -33.5695 -33.5695 -33.5592 -33.5592 -14.9004 -14.9004 -14.8744 -14.8744 -14.5496 -14.5496 -14.5445 -14.5445 -14.4371 -14.4371 -14.4337 -14.4337 -0.1192 -0.1192 0.8228 0.8228 3.4859 3.4859 3.4868 3.4868 4.2667 4.2667 4.6358 4.6358 7.6057 7.6057 8.0800 8.0800 8.4685 8.4685 8.4691 8.4691 8.7609 8.7609 9.3567 9.3571 k = 0.4375-0.2526 0.3572 ( 4576 PWs) bands (ev): -33.5686 -33.5686 -33.5600 -33.5600 -14.8985 -14.8985 -14.8768 -14.8768 -14.5490 -14.5490 -14.5447 -14.5447 -14.4368 -14.4368 -14.4340 -14.4340 -0.0461 -0.0461 0.7393 0.7393 3.4756 3.4756 3.4763 3.4763 4.2790 4.2790 4.5895 4.5895 7.6907 7.6907 8.1815 8.1815 8.5391 8.5391 8.5397 8.5397 8.6545 8.6545 9.2720 9.2720 k = 0.4500-0.2598 0.3674 ( 4572 PWs) bands (ev): -33.5678 -33.5678 -33.5609 -33.5609 -14.8965 -14.8965 -14.8792 -14.8792 -14.5485 -14.5485 -14.5449 -14.5449 -14.4365 -14.4365 -14.4342 -14.4342 0.0280 0.0280 0.6566 0.6566 3.4672 3.4672 3.4678 3.4678 4.2950 4.2950 4.5454 4.5454 7.7779 7.7779 8.2854 8.2854 8.5490 8.5490 8.6008 8.6008 8.6022 8.6022 9.1650 9.1650 k = 0.4625-0.2670 0.3776 ( 4572 PWs) bands (ev): -33.5669 -33.5669 -33.5617 -33.5617 -14.8945 -14.8945 -14.8815 -14.8815 -14.5480 -14.5480 -14.5453 -14.5453 -14.4363 -14.4363 -14.4345 -14.4345 0.1032 0.1032 0.5749 0.5749 3.4607 3.4607 3.4611 3.4611 4.3147 4.3147 4.5035 4.5035 7.8673 7.8673 8.3915 8.3915 8.4464 8.4464 8.6521 8.6521 8.6530 8.6530 9.0554 9.0554 k = 0.4750-0.2742 0.3878 ( 4568 PWs) bands (ev): -33.5660 -33.5660 -33.5626 -33.5626 -14.8925 -14.8925 -14.8838 -14.8838 -14.5474 -14.5474 -14.5456 -14.5456 -14.4360 -14.4360 -14.4348 -14.4348 0.1795 0.1795 0.4940 0.4940 3.4561 3.4561 3.4564 3.4564 4.3379 4.3379 4.4643 4.4643 7.9587 7.9587 8.3448 8.3448 8.5001 8.5001 8.6910 8.6910 8.6918 8.6918 8.9443 8.9443 k = 0.4875-0.2815 0.3980 ( 4568 PWs) bands (ev): -33.5652 -33.5652 -33.5635 -33.5635 -14.8904 -14.8904 -14.8860 -14.8860 -14.5469 -14.5469 -14.5460 -14.5460 -14.4357 -14.4357 -14.4351 -14.4351 0.2567 0.2567 0.4140 0.4140 3.4534 3.4534 3.4535 3.4535 4.3646 4.3646 4.4280 4.4280 8.0523 8.0523 8.2454 8.2454 8.6098 8.6098 8.7156 8.7156 8.7162 8.7162 8.8327 8.8327 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8882 -14.8882 -14.8882 -14.8882 -14.5465 -14.5465 -14.5465 -14.5465 -14.4354 -14.4354 -14.4354 -14.4354 0.3349 0.3349 0.3349 0.3349 3.4525 3.4525 3.4525 3.4525 4.3947 4.3947 4.3947 4.3947 8.1478 8.1478 8.1478 8.1478 8.7182 8.7182 8.7182 8.7182 8.7270 8.7270 8.7270 8.7270 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8882 -14.8882 -14.8882 -14.8882 -14.5465 -14.5465 -14.5465 -14.5465 -14.4354 -14.4354 -14.4354 -14.4354 0.3349 0.3349 0.3349 0.3349 3.4525 3.4525 3.4525 3.4525 4.3947 4.3947 4.3947 4.3947 8.1478 8.1478 8.1478 8.1478 8.7182 8.7182 8.7182 8.7182 8.7270 8.7270 8.7270 8.7270 k = 0.5000-0.2742 0.4185 ( 4568 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8888 -14.8888 -14.8877 -14.8877 -14.5488 -14.5488 -14.5440 -14.5440 -14.4372 -14.4372 -14.4336 -14.4336 0.3352 0.3352 0.3353 0.3353 3.4454 3.4454 3.4459 3.4459 4.4041 4.4041 4.4044 4.4044 8.1351 8.1351 8.1370 8.1370 8.6377 8.6377 8.6445 8.6445 8.8132 8.8132 8.8180 8.8180 k = 0.5000-0.2598 0.4287 ( 4576 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8894 -14.8894 -14.8871 -14.8871 -14.5511 -14.5511 -14.5416 -14.5416 -14.4392 -14.4392 -14.4319 -14.4319 0.3362 0.3362 0.3365 0.3365 3.4255 3.4255 3.4264 3.4264 4.4319 4.4319 4.4325 4.4325 8.0987 8.0987 8.1020 8.1020 8.5719 8.5719 8.5796 8.5796 8.9136 8.9136 8.9176 8.9176 k = 0.5000-0.2454 0.4389 ( 4574 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8899 -14.8899 -14.8865 -14.8865 -14.5533 -14.5533 -14.5390 -14.5390 -14.4412 -14.4412 -14.4302 -14.4302 0.3379 0.3379 0.3383 0.3383 3.3949 3.3949 3.3963 3.3963 4.4759 4.4759 4.4767 4.4767 8.0396 8.0396 8.0436 8.0436 8.5245 8.5245 8.5325 8.5325 9.0175 9.0175 9.0209 9.0209 k = 0.5000-0.2309 0.4491 ( 4580 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8905 -14.8905 -14.8860 -14.8860 -14.5555 -14.5555 -14.5364 -14.5364 -14.4433 -14.4433 -14.4287 -14.4287 0.3402 0.3402 0.3408 0.3408 3.3566 3.3566 3.3583 3.3583 4.5333 4.5333 4.5342 4.5342 7.9613 7.9613 7.9655 7.9655 8.4937 8.4937 8.5016 8.5016 9.1208 9.1208 9.1240 9.1240 k = 0.5000-0.2165 0.4593 ( 4586 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8910 -14.8910 -14.8855 -14.8855 -14.5575 -14.5575 -14.5337 -14.5337 -14.4455 -14.4455 -14.4272 -14.4272 0.3432 0.3432 0.3439 0.3439 3.3130 3.3130 3.3150 3.3150 4.6016 4.6016 4.6026 4.6026 7.8692 7.8692 7.8732 7.8732 8.4753 8.4753 8.4828 8.4828 9.2138 9.2138 9.2169 9.2169 k = 0.5000-0.2021 0.4695 ( 4586 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8915 -14.8915 -14.8850 -14.8850 -14.5594 -14.5594 -14.5310 -14.5310 -14.4477 -14.4477 -14.4258 -14.4258 0.3467 0.3467 0.3476 0.3476 3.2665 3.2665 3.2688 3.2688 4.6784 4.6784 4.6794 4.6794 7.7680 7.7680 7.7716 7.7716 8.4650 8.4650 8.4721 8.4721 9.2701 9.2701 9.2724 9.2724 k = 0.5000-0.1876 0.4797 ( 4594 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8920 -14.8920 -14.8845 -14.8845 -14.5612 -14.5612 -14.5283 -14.5283 -14.4500 -14.4500 -14.4246 -14.4246 0.3507 0.3507 0.3517 0.3517 3.2188 3.2188 3.2213 3.2213 4.7621 4.7621 4.7631 4.7631 7.6608 7.6608 7.6641 7.6641 8.4600 8.4600 8.4667 8.4667 9.2958 9.2958 9.2974 9.2974 k = 0.5000-0.1732 0.4899 ( 4590 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8925 -14.8925 -14.8840 -14.8840 -14.5629 -14.5629 -14.5255 -14.5255 -14.4523 -14.4523 -14.4233 -14.4233 0.3551 0.3551 0.3562 0.3562 3.1713 3.1713 3.1739 3.1739 4.8513 4.8513 4.8524 4.8524 7.5498 7.5498 7.5527 7.5527 8.4584 8.4584 8.4648 8.4648 9.3145 9.3146 9.3160 9.3160 k = 0.5000-0.1588 0.5001 ( 4584 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8929 -14.8929 -14.8835 -14.8835 -14.5645 -14.5645 -14.5227 -14.5227 -14.4546 -14.4546 -14.4222 -14.4222 0.3597 0.3597 0.3610 0.3610 3.1249 3.1249 3.1277 3.1277 4.9451 4.9451 4.9461 4.9461 7.4363 7.4363 7.4389 7.4389 8.4591 8.4591 8.4652 8.4652 9.3324 9.3324 9.3338 9.3338 k = 0.5000-0.1443 0.5103 ( 4580 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8933 -14.8933 -14.8831 -14.8831 -14.5659 -14.5659 -14.5199 -14.5199 -14.4570 -14.4570 -14.4212 -14.4212 0.3646 0.3646 0.3660 0.3660 3.0806 3.0806 3.0835 3.0835 5.0427 5.0427 5.0437 5.0437 7.3210 7.3210 7.3234 7.3234 8.4612 8.4612 8.4672 8.4672 9.3504 9.3504 9.3518 9.3518 k = 0.5000-0.1299 0.5205 ( 4576 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8937 -14.8937 -14.8827 -14.8827 -14.5672 -14.5672 -14.5171 -14.5171 -14.4594 -14.4594 -14.4202 -14.4202 0.3694 0.3694 0.3709 0.3709 3.0389 3.0389 3.0420 3.0420 5.1435 5.1435 5.1445 5.1445 7.2047 7.2047 7.2068 7.2068 8.4643 8.4643 8.4702 8.4702 9.3688 9.3688 9.3703 9.3703 k = 0.5000-0.1155 0.5307 ( 4580 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8940 -14.8940 -14.8823 -14.8823 -14.5684 -14.5684 -14.5144 -14.5144 -14.4618 -14.4618 -14.4194 -14.4194 0.3742 0.3742 0.3758 0.3758 3.0004 3.0004 3.0036 3.0036 5.2470 5.2470 5.2479 5.2479 7.0876 7.0876 7.0895 7.0895 8.4679 8.4679 8.4737 8.4737 9.3875 9.3875 9.3891 9.3891 k = 0.5000-0.1010 0.5409 ( 4576 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8943 -14.8943 -14.8820 -14.8820 -14.5695 -14.5695 -14.5117 -14.5117 -14.4642 -14.4642 -14.4187 -14.4187 0.3788 0.3788 0.3805 0.3805 2.9655 2.9655 2.9688 2.9688 5.3528 5.3528 5.3537 5.3537 6.9701 6.9701 6.9718 6.9718 8.4718 8.4718 8.4776 8.4776 9.4061 9.4061 9.4078 9.4078 k = 0.5000-0.0866 0.5511 ( 4580 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8946 -14.8946 -14.8817 -14.8817 -14.5704 -14.5704 -14.5090 -14.5090 -14.4665 -14.4665 -14.4180 -14.4180 0.3831 0.3831 0.3849 0.3849 2.9346 2.9346 2.9379 2.9379 5.4606 5.4606 5.4614 5.4614 6.8524 6.8524 6.8540 6.8540 8.4758 8.4758 8.4815 8.4815 9.4242 9.4242 9.4260 9.4260 k = 0.5000-0.0722 0.5613 ( 4576 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8948 -14.8948 -14.8815 -14.8815 -14.5712 -14.5712 -14.5065 -14.5065 -14.4688 -14.4688 -14.4175 -14.4175 0.3869 0.3869 0.3888 0.3888 2.9079 2.9079 2.9113 2.9113 5.5700 5.5700 5.5708 5.5708 6.7347 6.7347 6.7363 6.7363 8.4794 8.4794 8.4852 8.4852 9.4412 9.4412 9.4431 9.4431 k = 0.5000-0.0577 0.5715 ( 4584 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8950 -14.8950 -14.8813 -14.8813 -14.5718 -14.5718 -14.5042 -14.5042 -14.4709 -14.4709 -14.4171 -14.4171 0.3903 0.3903 0.3922 0.3922 2.8857 2.8857 2.8892 2.8892 5.6806 5.6806 5.6815 5.6815 6.6174 6.6174 6.6189 6.6189 8.4827 8.4827 8.4885 8.4885 9.4565 9.4565 9.4585 9.4585 k = 0.5000-0.0433 0.5818 ( 4594 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8952 -14.8952 -14.8811 -14.8811 -14.5724 -14.5724 -14.5022 -14.5022 -14.4729 -14.4729 -14.4167 -14.4167 0.3929 0.3929 0.3950 0.3950 2.8683 2.8683 2.8718 2.8718 5.7920 5.7920 5.7929 5.7929 6.5008 6.5008 6.5024 6.5024 8.4855 8.4855 8.4912 8.4912 9.4693 9.4693 9.4714 9.4714 k = 0.5000-0.0289 0.5920 ( 4582 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8953 -14.8953 -14.8810 -14.8810 -14.5727 -14.5727 -14.5005 -14.5005 -14.4744 -14.4744 -14.4165 -14.4165 0.3949 0.3949 0.3970 0.3970 2.8557 2.8557 2.8593 2.8593 5.9030 5.9030 5.9042 5.9042 6.3859 6.3859 6.3877 6.3877 8.4875 8.4875 8.4933 8.4933 9.4792 9.4792 9.4813 9.4813 k = 0.5000-0.0144 0.6022 ( 4588 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8953 -14.8953 -14.8809 -14.8809 -14.5729 -14.5729 -14.4994 -14.4994 -14.4755 -14.4755 -14.4163 -14.4163 0.3961 0.3961 0.3982 0.3982 2.8481 2.8481 2.8518 2.8518 6.0096 6.0096 6.0117 6.0117 6.2763 6.2763 6.2790 6.2790 8.4888 8.4888 8.4946 8.4946 9.4853 9.4853 9.4875 9.4875 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8954 -14.8954 -14.8809 -14.8809 -14.5730 -14.5730 -14.4990 -14.4990 -14.4759 -14.4759 -14.4163 -14.4163 0.3965 0.3965 0.3986 0.3986 2.8456 2.8456 2.8492 2.8492 6.0761 6.0761 6.0805 6.0805 6.2068 6.2068 6.2117 6.2117 8.4892 8.4892 8.4950 8.4950 9.4874 9.4874 9.4895 9.4895 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8954 -14.8954 -14.8809 -14.8809 -14.5730 -14.5730 -14.4990 -14.4990 -14.4759 -14.4759 -14.4163 -14.4163 0.3965 0.3965 0.3986 0.3986 2.8456 2.8456 2.8492 2.8492 6.0761 6.0761 6.0805 6.0805 6.2068 6.2068 6.2117 6.2117 8.4892 8.4892 8.4950 8.4950 9.4874 9.4874 9.4895 9.4895 k = 0.4911 0.0155 0.6124 ( 4583 PWs) bands (ev): -33.5648 -33.5648 -33.5639 -33.5639 -14.8954 -14.8954 -14.8808 -14.8808 -14.5730 -14.5730 -14.4992 -14.4992 -14.4757 -14.4757 -14.4163 -14.4163 0.3645 0.3645 0.4302 0.4302 2.8169 2.8169 2.8823 2.8823 5.9836 5.9836 6.0893 6.0893 6.2502 6.2502 6.2539 6.2539 8.4345 8.4345 8.5473 8.5473 9.4727 9.4727 9.4977 9.4977 k = 0.4821 0.0309 0.6124 ( 4577 PWs) bands (ev): -33.5651 -33.5651 -33.5635 -33.5635 -14.8956 -14.8956 -14.8806 -14.8806 -14.5729 -14.5729 -14.4997 -14.4997 -14.4752 -14.4752 -14.4164 -14.4164 0.3339 0.3339 0.4593 0.4593 2.7883 2.7883 2.9237 2.9237 5.8507 5.8507 6.0803 6.0803 6.3182 6.3182 6.3333 6.3333 8.3768 8.3768 8.5971 8.5971 9.4464 9.4464 9.5058 9.5058 k = 0.4732 0.0464 0.6124 ( 4585 PWs) bands (ev): -33.5655 -33.5655 -33.5631 -33.5631 -14.8958 -14.8958 -14.8804 -14.8804 -14.5728 -14.5728 -14.5004 -14.5004 -14.4745 -14.4745 -14.4165 -14.4165 0.3056 0.3056 0.4852 0.4852 2.7617 2.7617 2.9714 2.9714 5.7145 5.7145 6.0656 6.0656 6.3917 6.3917 6.4198 6.4198 8.3187 8.3187 8.6396 8.6396 9.4121 9.4121 9.5134 9.5134 k = 0.4643 0.0619 0.6124 ( 4585 PWs) bands (ev): -33.5659 -33.5659 -33.5628 -33.5628 -14.8961 -14.8961 -14.8801 -14.8801 -14.5726 -14.5726 -14.5013 -14.5013 -14.4736 -14.4736 -14.4166 -14.4166 0.2798 0.2798 0.5079 0.5079 2.7371 2.7371 3.0249 3.0249 5.5793 5.5793 6.0497 6.0497 6.4678 6.4678 6.5072 6.5072 8.2604 8.2604 8.6727 8.6727 9.3738 9.3738 9.5211 9.5211 k = 0.4554 0.0773 0.6124 ( 4585 PWs) bands (ev): -33.5662 -33.5662 -33.5625 -33.5625 -14.8964 -14.8964 -14.8797 -14.8797 -14.5724 -14.5724 -14.5023 -14.5023 -14.4727 -14.4727 -14.4168 -14.4168 0.2564 0.2564 0.5276 0.5276 2.7147 2.7147 3.0835 3.0835 5.4467 5.4467 6.0343 6.0343 6.5444 6.5444 6.5942 6.5942 8.2020 8.2020 8.6936 8.6936 9.3368 9.3368 9.5292 9.5292 k = 0.4464 0.0928 0.6124 ( 4581 PWs) bands (ev): -33.5665 -33.5665 -33.5622 -33.5622 -14.8967 -14.8967 -14.8793 -14.8793 -14.5722 -14.5722 -14.5034 -14.5034 -14.4717 -14.4717 -14.4169 -14.4169 0.2354 0.2354 0.5445 0.5445 2.6944 2.6944 3.1464 3.1464 5.3177 5.3177 6.0200 6.0200 6.6202 6.6202 6.6800 6.6800 8.1435 8.1435 8.6997 8.6997 9.3059 9.3059 9.5381 9.5381 k = 0.4375 0.1083 0.6124 ( 4573 PWs) bands (ev): -33.5667 -33.5667 -33.5619 -33.5619 -14.8969 -14.8969 -14.8790 -14.8790 -14.5720 -14.5720 -14.5044 -14.5044 -14.4708 -14.4708 -14.4171 -14.4171 0.2169 0.2169 0.5587 0.5587 2.6764 2.6764 3.2124 3.2124 5.1935 5.1935 6.0070 6.0070 6.6939 6.6939 6.7637 6.7637 8.0853 8.0853 8.6900 8.6900 9.2849 9.2849 9.5482 9.5482 k = 0.4286 0.1237 0.6124 ( 4577 PWs) bands (ev): -33.5669 -33.5669 -33.5617 -33.5617 -14.8972 -14.8972 -14.8786 -14.8786 -14.5718 -14.5718 -14.5053 -14.5053 -14.4699 -14.4699 -14.4173 -14.4173 0.2008 0.2008 0.5704 0.5704 2.6607 2.6607 3.2803 3.2803 5.0756 5.0756 5.9955 5.9955 6.7639 6.7639 6.8444 6.8444 8.0277 8.0277 8.6662 8.6662 9.2743 9.2743 9.5597 9.5597 k = 0.4196 0.1392 0.6124 ( 4569 PWs) bands (ev): -33.5671 -33.5671 -33.5615 -33.5615 -14.8974 -14.8974 -14.8783 -14.8783 -14.5715 -14.5715 -14.5062 -14.5062 -14.4691 -14.4691 -14.4175 -14.4175 0.1872 0.1872 0.5800 0.5800 2.6474 2.6474 3.3479 3.3479 4.9658 4.9658 5.9857 5.9857 6.8289 6.8289 6.9208 6.9208 7.9718 7.9718 8.6326 8.6326 9.2722 9.2722 9.5727 9.5727 k = 0.4107 0.1546 0.6124 ( 4573 PWs) bands (ev): -33.5673 -33.5673 -33.5614 -33.5614 -14.8976 -14.8976 -14.8781 -14.8781 -14.5714 -14.5714 -14.5069 -14.5069 -14.4684 -14.4684 -14.4176 -14.4176 0.1760 0.1760 0.5875 0.5875 2.6364 2.6364 3.4127 3.4127 4.8667 4.8667 5.9776 5.9776 6.8867 6.8867 6.9911 6.9911 7.9187 7.9187 8.5949 8.5949 9.2754 9.2754 9.5874 9.5874 k = 0.4018 0.1701 0.6124 ( 4572 PWs) bands (ev): -33.5674 -33.5674 -33.5613 -33.5613 -14.8978 -14.8978 -14.8779 -14.8779 -14.5712 -14.5712 -14.5075 -14.5075 -14.4679 -14.4679 -14.4178 -14.4178 0.1674 0.1674 0.5932 0.5932 2.6279 2.6279 3.4712 3.4712 4.7816 4.7816 5.9713 5.9713 6.9352 6.9352 7.0528 7.0528 7.8709 7.8709 8.5587 8.5587 9.2808 9.2808 9.6034 9.6034 k = 0.3929 0.1856 0.6124 ( 4572 PWs) bands (ev): -33.5675 -33.5675 -33.5612 -33.5612 -14.8979 -14.8979 -14.8778 -14.8778 -14.5711 -14.5711 -14.5079 -14.5079 -14.4675 -14.4675 -14.4179 -14.4179 0.1612 0.1612 0.5972 0.5972 2.6217 2.6217 3.5189 3.5189 4.7150 4.7150 5.9667 5.9667 6.9722 6.9722 7.1022 7.1022 7.8315 7.8315 8.5289 8.5289 9.2861 9.2861 9.6199 9.6199 k = 0.3839 0.2010 0.6124 ( 4586 PWs) bands (ev): -33.5675 -33.5675 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5082 -14.5082 -14.4673 -14.4673 -14.4180 -14.4180 0.1575 0.1575 0.5995 0.5995 2.6181 2.6181 3.5505 3.5505 4.6720 4.6720 5.9639 5.9639 6.9954 6.9954 7.1349 7.1349 7.8050 7.8050 8.5094 8.5094 9.2897 9.2897 9.6341 9.6341 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5616 3.5616 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5616 3.5616 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.3661 0.2114 0.5978 ( 4568 PWs) bands (ev): -33.5680 -33.5680 -33.5606 -33.5606 -14.8989 -14.8989 -14.8765 -14.8765 -14.5719 -14.5719 -14.5056 -14.5056 -14.4696 -14.4696 -14.4174 -14.4174 0.1226 0.1226 0.6394 0.6394 2.5830 2.5830 3.5780 3.5780 4.6920 4.6920 6.1045 6.1045 6.9194 6.9194 7.0533 7.0533 7.7566 7.7566 8.4596 8.4596 9.2965 9.2965 9.6807 9.6807 k = 0.3571 0.2062 0.5832 ( 4568 PWs) bands (ev): -33.5685 -33.5685 -33.5602 -33.5602 -14.8998 -14.8998 -14.8753 -14.8753 -14.5727 -14.5727 -14.5030 -14.5030 -14.4720 -14.4720 -14.4169 -14.4169 0.0854 0.0854 0.6812 0.6812 2.5567 2.5567 3.5955 3.5955 4.7281 4.7281 6.2437 6.2437 6.8374 6.8374 6.9635 6.9635 7.7170 7.7170 8.4144 8.4144 9.3030 9.3030 9.6019 9.6019 k = 0.3482 0.2010 0.5686 ( 4568 PWs) bands (ev): -33.5690 -33.5690 -33.5597 -33.5597 -14.9008 -14.9008 -14.8741 -14.8741 -14.5734 -14.5734 -14.5006 -14.5006 -14.4742 -14.4742 -14.4166 -14.4166 0.0449 0.0449 0.7257 0.7257 2.5378 2.5378 3.6143 3.6143 4.7651 4.7651 6.3790 6.3790 6.7573 6.7573 6.8772 6.8772 7.6771 7.6771 8.3688 8.3688 9.3108 9.3108 9.5158 9.5158 k = 0.3393 0.1959 0.5541 ( 4564 PWs) bands (ev): -33.5695 -33.5695 -33.5592 -33.5592 -14.9018 -14.9018 -14.8727 -14.8727 -14.5740 -14.5740 -14.4985 -14.4985 -14.4763 -14.4763 -14.4163 -14.4163 0.0011 0.0011 0.7728 0.7728 2.5265 2.5265 3.6342 3.6342 4.8025 4.8025 6.5085 6.5085 6.6792 6.6792 6.7945 6.7945 7.6368 7.6368 8.3251 8.3251 9.3199 9.3199 9.4263 9.4263 k = 0.3304 0.1907 0.5395 ( 4544 PWs) bands (ev): -33.5700 -33.5700 -33.5586 -33.5586 -14.9028 -14.9028 -14.8713 -14.8713 -14.5744 -14.5744 -14.4968 -14.4968 -14.4779 -14.4779 -14.4161 -14.4161 -0.0456 -0.0456 0.8225 0.8225 2.5225 2.5225 3.6553 3.6553 4.8399 4.8399 6.6017 6.6017 6.6309 6.6309 6.7160 6.7160 7.5963 7.5963 8.2865 8.2865 9.3300 9.3300 9.3355 9.3355 k = 0.3214 0.1856 0.5249 ( 4554 PWs) bands (ev): -33.5705 -33.5705 -33.5581 -33.5581 -14.9039 -14.9039 -14.8698 -14.8698 -14.5748 -14.5748 -14.4958 -14.4958 -14.4789 -14.4789 -14.4159 -14.4159 -0.0951 -0.0951 0.8748 0.8748 2.5256 2.5256 3.6777 3.6777 4.8770 4.8770 6.5284 6.5284 6.6406 6.6406 6.7402 6.7402 7.5556 7.5556 8.2568 8.2568 9.2437 9.2437 9.3420 9.3420 k = 0.3125 0.1804 0.5103 ( 4558 PWs) bands (ev): -33.5711 -33.5711 -33.5575 -33.5575 -14.9050 -14.9050 -14.8683 -14.8683 -14.5750 -14.5750 -14.4957 -14.4957 -14.4791 -14.4791 -14.4159 -14.4159 -0.1469 -0.1469 0.9298 0.9298 2.5355 2.5355 3.7012 3.7012 4.9132 4.9132 6.4562 6.4562 6.5704 6.5704 6.8336 6.8336 7.5147 7.5147 8.2407 8.2407 9.1529 9.1529 9.3548 9.3548 k = 0.3036 0.1753 0.4957 ( 4558 PWs) bands (ev): -33.5717 -33.5717 -33.5569 -33.5569 -14.9061 -14.9061 -14.8666 -14.8666 -14.5752 -14.5752 -14.4965 -14.4965 -14.4784 -14.4784 -14.4160 -14.4160 -0.2007 -0.2007 0.9873 0.9873 2.5519 2.5519 3.7260 3.7260 4.9478 4.9478 6.3860 6.3860 6.5048 6.5048 6.9071 6.9071 7.4736 7.4736 8.2430 8.2430 9.0633 9.0633 9.3687 9.3687 k = 0.2946 0.1701 0.4811 ( 4560 PWs) bands (ev): -33.5723 -33.5723 -33.5564 -33.5564 -14.9072 -14.9072 -14.8649 -14.8649 -14.5753 -14.5753 -14.4981 -14.4981 -14.4770 -14.4770 -14.4161 -14.4161 -0.2562 -0.2562 1.0474 1.0474 2.5746 2.5746 3.7519 3.7519 4.9803 4.9803 6.3178 6.3178 6.4442 6.4442 6.9566 6.9566 7.4324 7.4324 8.2676 8.2676 8.9754 8.9754 9.3835 9.3835 k = 0.2857 0.1650 0.4666 ( 4570 PWs) bands (ev): -33.5729 -33.5729 -33.5558 -33.5558 -14.9084 -14.9084 -14.8632 -14.8632 -14.5753 -14.5753 -14.5001 -14.5001 -14.4752 -14.4752 -14.4164 -14.4164 -0.3130 -0.3130 1.1101 1.1101 2.6032 2.6032 3.7791 3.7791 5.0099 5.0099 6.2516 6.2516 6.3888 6.3888 6.9809 6.9809 7.3911 7.3911 8.3161 8.3161 8.8893 8.8893 9.3992 9.3992 k = 0.2768 0.1598 0.4520 ( 4588 PWs) bands (ev): -33.5735 -33.5735 -33.5552 -33.5552 -14.9095 -14.9095 -14.8614 -14.8614 -14.5752 -14.5752 -14.5025 -14.5025 -14.4732 -14.4732 -14.4167 -14.4167 -0.3707 -0.3707 1.1753 1.1753 2.6373 2.6373 3.8075 3.8075 5.0360 5.0360 6.1875 6.1875 6.3392 6.3392 6.9814 6.9814 7.3495 7.3495 8.3874 8.3874 8.8052 8.8052 9.4156 9.4156 k = 0.2679 0.1546 0.4374 ( 4588 PWs) bands (ev): -33.5741 -33.5741 -33.5546 -33.5546 -14.9107 -14.9107 -14.8595 -14.8595 -14.5750 -14.5750 -14.5049 -14.5049 -14.4711 -14.4711 -14.4170 -14.4170 -0.4291 -0.4291 1.2430 1.2430 2.6766 2.6766 3.8371 3.8371 5.0580 5.0580 6.1254 6.1254 6.2954 6.2954 6.9616 6.9616 7.3078 7.3078 8.4776 8.4776 8.7229 8.7229 9.4326 9.4326 k = 0.2589 0.1495 0.4228 ( 4588 PWs) bands (ev): -33.5747 -33.5747 -33.5540 -33.5540 -14.9118 -14.9118 -14.8576 -14.8576 -14.5747 -14.5747 -14.5075 -14.5075 -14.4689 -14.4689 -14.4174 -14.4174 -0.4877 -0.4877 1.3133 1.3133 2.7209 2.7209 3.8679 3.8679 5.0752 5.0752 6.0654 6.0654 6.2578 6.2578 6.9260 6.9260 7.2658 7.2658 8.5822 8.5822 8.6422 8.6422 9.4501 9.4501 k = 0.2500 0.1443 0.4082 ( 4600 PWs) bands (ev): -33.5754 -33.5754 -33.5533 -33.5533 -14.9130 -14.9130 -14.8556 -14.8556 -14.5744 -14.5744 -14.5101 -14.5101 -14.4668 -14.4668 -14.4179 -14.4179 -0.5463 -0.5463 1.3860 1.3860 2.7698 2.7698 3.8999 3.8999 5.0871 5.0871 6.0074 6.0074 6.2263 6.2263 6.8788 6.8788 7.2236 7.2236 8.5620 8.5620 8.6970 8.6970 9.4679 9.4679 k = 0.2411 0.1392 0.3937 ( 4584 PWs) bands (ev): -33.5760 -33.5760 -33.5527 -33.5527 -14.9140 -14.9140 -14.8536 -14.8536 -14.5740 -14.5740 -14.5128 -14.5128 -14.4646 -14.4646 -14.4184 -14.4184 -0.6046 -0.6046 1.4611 1.4611 2.8230 2.8230 3.9330 3.9330 5.0935 5.0935 5.9515 5.9515 6.2006 6.2006 6.8234 6.8234 7.1811 7.1811 8.4822 8.4822 8.8174 8.8174 9.4858 9.4858 k = 0.2321 0.1340 0.3791 ( 4588 PWs) bands (ev): -33.5766 -33.5766 -33.5521 -33.5521 -14.9152 -14.9152 -14.8515 -14.8515 -14.5735 -14.5735 -14.5154 -14.5154 -14.4625 -14.4625 -14.4190 -14.4190 -0.6623 -0.6623 1.5386 1.5386 2.8802 2.8802 3.9673 3.9673 5.0945 5.0945 5.8976 5.8976 6.1805 6.1805 6.7624 6.7624 7.1383 7.1383 8.4012 8.4012 8.9403 8.9403 9.5035 9.5035 k = 0.2232 0.1289 0.3645 ( 4600 PWs) bands (ev): -33.5772 -33.5772 -33.5515 -33.5515 -14.9163 -14.9163 -14.8494 -14.8494 -14.5730 -14.5730 -14.5181 -14.5181 -14.4604 -14.4604 -14.4196 -14.4196 -0.7193 -0.7193 1.6186 1.6186 2.9412 2.9412 4.0027 4.0027 5.0902 5.0902 5.8458 5.8458 6.1652 6.1652 6.6977 6.6977 7.0951 7.0951 8.3178 8.3178 9.0621 9.0621 9.5209 9.5209 k = 0.2143 0.1237 0.3499 ( 4593 PWs) bands (ev): -33.5778 -33.5778 -33.5509 -33.5509 -14.9174 -14.9174 -14.8472 -14.8472 -14.5724 -14.5724 -14.5207 -14.5207 -14.4584 -14.4584 -14.4203 -14.4203 -0.7753 -0.7753 1.7008 1.7008 3.0058 3.0058 4.0392 4.0392 5.0812 5.0812 5.7960 5.7960 6.1538 6.1538 6.6307 6.6307 7.0515 7.0515 8.2304 8.2304 9.1792 9.1792 9.5376 9.5376 k = 0.2054 0.1186 0.3353 ( 4603 PWs) bands (ev): -33.5784 -33.5784 -33.5503 -33.5503 -14.9184 -14.9184 -14.8451 -14.8451 -14.5718 -14.5718 -14.5233 -14.5233 -14.4565 -14.4565 -14.4210 -14.4210 -0.8301 -0.8301 1.7853 1.7853 3.0737 3.0737 4.0767 4.0767 5.0680 5.0680 5.7483 5.7483 6.1453 6.1453 6.5625 6.5625 7.0075 7.0075 8.1374 8.1374 9.2866 9.2866 9.5428 9.5428 k = 0.1964 0.1134 0.3208 ( 4607 PWs) bands (ev): -33.5790 -33.5790 -33.5497 -33.5497 -14.9195 -14.9195 -14.8429 -14.8429 -14.5712 -14.5712 -14.5260 -14.5260 -14.4546 -14.4546 -14.4217 -14.4217 -0.8835 -0.8835 1.8721 1.8721 3.1448 3.1448 4.1152 4.1152 5.0513 5.0513 5.7027 5.7027 6.1388 6.1388 6.4937 6.4937 6.9631 6.9631 8.0375 8.0375 9.3764 9.3764 9.4602 9.4602 k = 0.1875 0.1083 0.3062 ( 4597 PWs) bands (ev): -33.5796 -33.5796 -33.5491 -33.5491 -14.9205 -14.9205 -14.8407 -14.8407 -14.5705 -14.5705 -14.5285 -14.5285 -14.4527 -14.4527 -14.4224 -14.4224 -0.9354 -0.9354 1.9610 1.9610 3.2186 3.2186 4.1547 4.1547 5.0320 5.0320 5.6591 5.6591 6.1333 6.1333 6.4250 6.4250 6.9183 6.9183 7.9300 7.9300 9.3938 9.3938 9.4358 9.4358 k = 0.1786 0.1031 0.2916 ( 4595 PWs) bands (ev): -33.5801 -33.5801 -33.5486 -33.5486 -14.9214 -14.9214 -14.8385 -14.8385 -14.5698 -14.5698 -14.5310 -14.5310 -14.4510 -14.4510 -14.4231 -14.4231 -0.9857 -0.9857 2.0520 2.0520 3.2952 3.2952 4.1950 4.1950 5.0107 5.0107 5.6176 5.6176 6.1279 6.1279 6.3567 6.3567 6.8730 6.8730 7.8147 7.8147 9.3450 9.3450 9.4525 9.4525 k = 0.1696 0.0979 0.2770 ( 4597 PWs) bands (ev): -33.5807 -33.5807 -33.5480 -33.5480 -14.9224 -14.9224 -14.8364 -14.8364 -14.5691 -14.5691 -14.5334 -14.5334 -14.4493 -14.4493 -14.4239 -14.4239 -1.0341 -1.0341 2.1450 2.1450 3.3741 3.3741 4.2361 4.2361 4.9882 4.9882 5.5781 5.5781 6.1218 6.1218 6.2892 6.2892 6.8273 6.8273 7.6923 7.6923 9.3133 9.3133 9.4295 9.4295 k = 0.1607 0.0928 0.2624 ( 4597 PWs) bands (ev): -33.5812 -33.5812 -33.5475 -33.5475 -14.9233 -14.9233 -14.8342 -14.8342 -14.5684 -14.5684 -14.5358 -14.5358 -14.4477 -14.4477 -14.4247 -14.4247 -1.0807 -1.0807 2.2399 2.2399 3.4553 3.4553 4.2779 4.2779 4.9650 4.9650 5.5406 5.5406 6.1145 6.1145 6.2226 6.2226 6.7813 6.7813 7.5639 7.5639 9.2977 9.2977 9.3770 9.3770 k = 0.1518 0.0876 0.2479 ( 4593 PWs) bands (ev): -33.5818 -33.5818 -33.5470 -33.5470 -14.9241 -14.9241 -14.8321 -14.8321 -14.5676 -14.5676 -14.5381 -14.5381 -14.4462 -14.4462 -14.4254 -14.4254 -1.1253 -1.1253 2.3365 2.3365 3.5385 3.5385 4.3203 4.3203 4.9416 4.9416 5.5053 5.5053 6.1054 6.1054 6.1572 6.1572 6.7351 6.7351 7.4308 7.4308 9.2965 9.2965 9.3035 9.3035 k = 0.1429 0.0825 0.2333 ( 4601 PWs) bands (ev): -33.5823 -33.5823 -33.5465 -33.5465 -14.9250 -14.9250 -14.8300 -14.8300 -14.5669 -14.5669 -14.5404 -14.5404 -14.4448 -14.4448 -14.4262 -14.4262 -1.1677 -1.1677 2.4348 2.4348 3.6235 3.6235 4.3631 4.3631 4.9186 4.9186 5.4719 5.4719 6.0904 6.0904 6.0966 6.0966 6.6886 6.6886 7.2947 7.2947 9.2158 9.2158 9.3080 9.3080 k = 0.1339 0.0773 0.2187 ( 4589 PWs) bands (ev): -33.5827 -33.5827 -33.5460 -33.5460 -14.9258 -14.9258 -14.8280 -14.8280 -14.5662 -14.5662 -14.5425 -14.5425 -14.4434 -14.4434 -14.4270 -14.4270 -1.2080 -1.2080 2.5345 2.5345 3.7100 3.7100 4.4062 4.4062 4.8963 4.8963 5.4406 5.4406 6.0291 6.0291 6.0809 6.0809 6.6420 6.6420 7.1572 7.1572 9.1193 9.1193 9.3305 9.3305 k = 0.1250 0.0722 0.2041 ( 4603 PWs) bands (ev): -33.5832 -33.5832 -33.5456 -33.5456 -14.9266 -14.9266 -14.8260 -14.8260 -14.5656 -14.5656 -14.5446 -14.5446 -14.4421 -14.4421 -14.4277 -14.4277 -1.2459 -1.2459 2.6355 2.6355 3.7978 3.7978 4.4495 4.4495 4.8750 4.8750 5.4113 5.4113 5.9669 5.9669 6.0640 6.0640 6.5956 6.5956 7.0200 7.0200 9.0179 9.0179 9.3621 9.3621 k = 0.1161 0.0670 0.1895 ( 4603 PWs) bands (ev): -33.5836 -33.5836 -33.5451 -33.5451 -14.9272 -14.9272 -14.8241 -14.8241 -14.5649 -14.5649 -14.5466 -14.5466 -14.4409 -14.4409 -14.4284 -14.4284 -1.2816 -1.2816 2.7374 2.7374 3.8866 3.8866 4.4926 4.4926 4.8553 4.8553 5.3840 5.3840 5.9057 5.9057 6.0432 6.0432 6.5494 6.5494 6.8852 6.8852 8.9148 8.9148 9.4011 9.4011 k = 0.1071 0.0619 0.1750 ( 4603 PWs) bands (ev): -33.5840 -33.5840 -33.5447 -33.5447 -14.9279 -14.9279 -14.8223 -14.8223 -14.5643 -14.5643 -14.5485 -14.5485 -14.4398 -14.4398 -14.4291 -14.4291 -1.3148 -1.3148 2.8399 2.8399 3.9761 3.9761 4.5355 4.5355 4.8372 4.8372 5.3588 5.3588 5.8453 5.8453 6.0174 6.0174 6.5037 6.5037 6.7549 6.7549 8.8119 8.8119 9.4458 9.4458 k = 0.0982 0.0567 0.1604 ( 4601 PWs) bands (ev): -33.5844 -33.5844 -33.5444 -33.5444 -14.9285 -14.9285 -14.8206 -14.8206 -14.5636 -14.5636 -14.5502 -14.5502 -14.4388 -14.4388 -14.4297 -14.4297 -1.3456 -1.3456 2.9425 2.9425 4.0661 4.0661 4.5777 4.5777 4.8213 4.8213 5.3356 5.3356 5.7856 5.7856 5.9846 5.9846 6.4587 6.4587 6.6321 6.6321 8.7113 8.7113 9.4947 9.4947 k = 0.0893 0.0515 0.1458 ( 4599 PWs) bands (ev): -33.5847 -33.5847 -33.5440 -33.5440 -14.9290 -14.9290 -14.8190 -14.8190 -14.5631 -14.5631 -14.5518 -14.5518 -14.4379 -14.4379 -14.4303 -14.4303 -1.3738 -1.3738 3.0448 3.0448 4.1561 4.1561 4.6190 4.6190 4.8078 4.8078 5.3145 5.3145 5.7264 5.7264 5.9423 5.9423 6.4149 6.4149 6.5205 6.5205 8.6142 8.6142 9.5460 9.5461 k = 0.0804 0.0464 0.1312 ( 4597 PWs) bands (ev): -33.5850 -33.5850 -33.5437 -33.5437 -14.9296 -14.9296 -14.8175 -14.8175 -14.5625 -14.5625 -14.5534 -14.5534 -14.4370 -14.4370 -14.4309 -14.4309 -1.3995 -1.3995 3.1459 3.1459 4.2457 4.2457 4.6589 4.6589 4.7971 4.7971 5.2953 5.2953 5.6676 5.6676 5.8874 5.8874 6.3726 6.3726 6.4240 6.4240 8.5221 8.5221 9.5984 9.5984 k = 0.0714 0.0412 0.1166 ( 4601 PWs) bands (ev): -33.5853 -33.5853 -33.5434 -33.5434 -14.9300 -14.9300 -14.8161 -14.8161 -14.5620 -14.5620 -14.5547 -14.5547 -14.4362 -14.4362 -14.4314 -14.4314 -1.4226 -1.4226 3.2450 3.2450 4.3346 4.3346 4.6971 4.6971 4.7898 4.7898 5.2782 5.2782 5.6088 5.6088 5.8183 5.8183 6.3320 6.3320 6.3458 6.3458 8.4360 8.4360 9.6502 9.6502 k = 0.0625 0.0361 0.1021 ( 4599 PWs) bands (ev): -33.5856 -33.5856 -33.5432 -33.5432 -14.9304 -14.9304 -14.8149 -14.8149 -14.5616 -14.5616 -14.5560 -14.5560 -14.4355 -14.4355 -14.4318 -14.4318 -1.4431 -1.4431 3.3409 3.3409 4.4222 4.4222 4.7330 4.7330 4.7863 4.7863 5.2631 5.2631 5.5500 5.5500 5.7357 5.7357 6.2849 6.2849 6.2949 6.2949 8.3571 8.3571 9.7000 9.7000 k = 0.0536 0.0309 0.0875 ( 4597 PWs) bands (ev): -33.5858 -33.5858 -33.5430 -33.5430 -14.9308 -14.9308 -14.8138 -14.8138 -14.5612 -14.5612 -14.5570 -14.5570 -14.4349 -14.4349 -14.4322 -14.4322 -1.4609 -1.4609 3.4319 3.4319 4.5079 4.5079 4.7660 4.7660 4.7872 4.7872 5.2500 5.2500 5.4911 5.4911 5.6434 5.6434 6.2409 6.2409 6.2599 6.2599 8.2863 8.2863 9.7462 9.7462 k = 0.0446 0.0258 0.0729 ( 4607 PWs) bands (ev): -33.5860 -33.5860 -33.5428 -33.5428 -14.9311 -14.9311 -14.8129 -14.8129 -14.5609 -14.5609 -14.5580 -14.5580 -14.4345 -14.4345 -14.4326 -14.4326 -1.4760 -1.4760 3.5160 3.5160 4.5908 4.5908 4.7930 4.7930 4.7960 4.7960 5.2389 5.2389 5.4323 5.4323 5.5469 5.5469 6.2089 6.2089 6.2287 6.2287 8.2247 8.2247 9.7874 9.7874 k = 0.0357 0.0206 0.0583 ( 4611 PWs) bands (ev): -33.5862 -33.5862 -33.5426 -33.5426 -14.9313 -14.9313 -14.8122 -14.8122 -14.5606 -14.5606 -14.5587 -14.5587 -14.4341 -14.4341 -14.4329 -14.4329 -1.4884 -1.4884 3.5910 3.5910 4.6697 4.6697 4.8049 4.8049 4.8212 4.8212 5.2298 5.2298 5.3742 5.3742 5.4516 5.4516 6.1860 6.1860 6.2020 6.2020 8.1729 8.1729 9.8218 9.8218 k = 0.0268 0.0155 0.0437 ( 4611 PWs) bands (ev): -33.5863 -33.5863 -33.5425 -33.5425 -14.9315 -14.9315 -14.8116 -14.8116 -14.5604 -14.5604 -14.5593 -14.5593 -14.4338 -14.4338 -14.4331 -14.4331 -1.4980 -1.4980 3.6538 3.6538 4.7426 4.7426 4.8220 4.8220 4.8418 4.8418 5.2227 5.2227 5.3180 5.3180 5.3630 5.3630 6.1700 6.1700 6.1803 6.1803 8.1319 8.1319 9.8475 9.8475 k = 0.0179 0.0103 0.0292 ( 4619 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9316 -14.9316 -14.8112 -14.8112 -14.5603 -14.5603 -14.5598 -14.5598 -14.4336 -14.4336 -14.4333 -14.4333 -1.5049 -1.5049 3.7016 3.7016 4.8058 4.8058 4.8426 4.8426 4.8571 4.8571 5.2174 5.2174 5.2672 5.2672 5.2877 5.2877 6.1593 6.1593 6.1644 6.1644 8.1021 8.1021 9.8624 9.8625 k = 0.0089 0.0052 0.0146 ( 4621 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9317 -14.9317 -14.8109 -14.8109 -14.5602 -14.5602 -14.5600 -14.5600 -14.4335 -14.4335 -14.4334 -14.4334 -1.5091 -1.5091 3.7315 3.7315 4.8518 4.8518 4.8614 4.8614 4.8666 4.8666 5.2131 5.2131 5.2286 5.2286 5.2355 5.2355 6.1532 6.1532 6.1545 6.1545 8.0840 8.0840 9.8683 9.8683 k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -33.5864 -33.5864 -33.5423 -33.5423 -14.9317 -14.9317 -14.8108 -14.8108 -14.5601 -14.5601 -14.5601 -14.5601 -14.4335 -14.4335 -14.4335 -14.4335 -1.5104 -1.5104 3.7417 3.7417 4.8680 4.8680 4.8704 4.8704 4.8704 4.8704 5.2066 5.2066 5.2173 5.2173 5.2173 5.2173 6.1512 6.1512 6.1512 6.1512 8.0780 8.0780 9.8696 9.8696 k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -33.5864 -33.5864 -33.5423 -33.5423 -14.9317 -14.9317 -14.8108 -14.8108 -14.5601 -14.5601 -14.5601 -14.5601 -14.4335 -14.4335 -14.4335 -14.4335 -1.5104 -1.5104 3.7417 3.7417 4.8680 4.8680 4.8704 4.8704 4.8704 4.8704 5.2066 5.2066 5.2173 5.2173 5.2173 5.2173 6.1512 6.1512 6.1512 6.1512 8.0780 8.0780 9.8696 9.8696 k = 0.0147 0.0085 0.0060 ( 4624 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9317 -14.9317 -14.8109 -14.8109 -14.5602 -14.5602 -14.5600 -14.5600 -14.4335 -14.4335 -14.4334 -14.4334 -1.5090 -1.5090 3.7313 3.7313 4.8562 4.8562 4.8607 4.8607 4.8623 4.8623 5.2166 5.2166 5.2247 5.2247 5.2368 5.2368 6.1539 6.1539 6.1540 6.1540 8.0841 8.0841 9.8682 9.8682 k = 0.0294 0.0170 0.0120 ( 4615 PWs) bands (ev): -33.5864 -33.5864 -33.5424 -33.5424 -14.9316 -14.9316 -14.8112 -14.8112 -14.5603 -14.5603 -14.5597 -14.5597 -14.4336 -14.4336 -14.4333 -14.4333 -1.5048 -1.5048 3.7008 3.7008 4.8244 4.8244 4.8376 4.8376 4.8398 4.8398 5.2382 5.2382 5.2448 5.2448 5.2936 5.2936 6.1619 6.1619 6.1622 6.1622 8.1025 8.1025 9.8611 9.8611 k = 0.0441 0.0255 0.0180 ( 4615 PWs) bands (ev): -33.5863 -33.5863 -33.5425 -33.5425 -14.9315 -14.9315 -14.8116 -14.8116 -14.5605 -14.5605 -14.5593 -14.5593 -14.4339 -14.4339 -14.4331 -14.4331 -1.4978 -1.4978 3.6519 3.6519 4.7850 4.7850 4.8044 4.8044 4.8072 4.8072 5.2678 5.2678 5.2734 5.2734 5.3738 5.3738 6.1752 6.1752 6.1759 6.1759 8.1329 8.1329 9.8415 9.8415 k = 0.0588 0.0340 0.0240 ( 4615 PWs) bands (ev): -33.5862 -33.5862 -33.5426 -33.5426 -14.9313 -14.9313 -14.8122 -14.8122 -14.5608 -14.5608 -14.5586 -14.5586 -14.4342 -14.4342 -14.4328 -14.4328 -1.4880 -1.4880 3.5871 3.5871 4.7444 4.7444 4.7649 4.7649 4.7681 4.7681 5.3020 5.3020 5.3068 5.3068 5.4683 5.4683 6.1941 6.1941 6.1953 6.1953 8.1748 8.1748 9.8087 9.8087 k = 0.0735 0.0425 0.0300 ( 4606 PWs) bands (ev): -33.5860 -33.5860 -33.5428 -33.5428 -14.9310 -14.9310 -14.8130 -14.8130 -14.5611 -14.5611 -14.5577 -14.5577 -14.4347 -14.4347 -14.4325 -14.4325 -1.4754 -1.4754 3.5094 3.5094 4.7049 4.7049 4.7217 4.7217 4.7253 4.7253 5.3382 5.3382 5.3421 5.3421 5.5726 5.5726 6.2184 6.2184 6.2202 6.2202 8.2277 8.2277 9.7655 9.7655 k = 0.0882 0.0509 0.0360 ( 4603 PWs) bands (ev): -33.5858 -33.5858 -33.5430 -33.5430 -14.9307 -14.9307 -14.8139 -14.8139 -14.5615 -14.5615 -14.5567 -14.5567 -14.4352 -14.4352 -14.4321 -14.4321 -1.4600 -1.4600 3.4212 3.4212 4.6668 4.6668 4.6765 4.6765 4.6804 4.6804 5.3744 5.3744 5.3776 5.3776 5.6840 5.6840 6.2483 6.2483 6.2509 6.2509 8.2910 8.2910 9.7136 9.7136 k = 0.1029 0.0594 0.0420 ( 4597 PWs) bands (ev): -33.5856 -33.5856 -33.5432 -33.5432 -14.9304 -14.9304 -14.8150 -14.8150 -14.5620 -14.5620 -14.5555 -14.5555 -14.4358 -14.4358 -14.4316 -14.4316 -1.4419 -1.4419 3.3251 3.3251 4.6294 4.6294 4.6312 4.6312 4.6345 4.6345 5.4098 5.4098 5.4122 5.4122 5.8007 5.8007 6.2838 6.2838 6.2870 6.2870 8.3639 8.3639 9.6545 9.6545 k = 0.1176 0.0679 0.0480 ( 4597 PWs) bands (ev): -33.5853 -33.5853 -33.5434 -33.5434 -14.9300 -14.9300 -14.8162 -14.8162 -14.5625 -14.5625 -14.5542 -14.5542 -14.4366 -14.4366 -14.4310 -14.4310 -1.4211 -1.4211 3.2229 3.2229 4.5839 4.5839 4.5883 4.5883 4.5950 4.5950 5.4434 5.4434 5.4452 5.4452 5.9216 5.9216 6.3246 6.3246 6.3287 6.3287 8.4456 8.4456 9.5893 9.5893 k = 0.1324 0.0764 0.0540 ( 4597 PWs) bands (ev): -33.5850 -33.5850 -33.5437 -33.5437 -14.9295 -14.9295 -14.8176 -14.8176 -14.5631 -14.5631 -14.5527 -14.5527 -14.4374 -14.4374 -14.4305 -14.4305 -1.3977 -1.3977 3.1163 3.1163 4.5379 4.5379 4.5425 4.5425 4.5606 4.5606 5.4750 5.4750 5.4763 5.4763 6.0459 6.0459 6.3707 6.3707 6.3755 6.3755 8.5353 8.5353 9.5192 9.5192 k = 0.1471 0.0849 0.0600 ( 4597 PWs) bands (ev): -33.5847 -33.5847 -33.5440 -33.5440 -14.9290 -14.9290 -14.8191 -14.8191 -14.5638 -14.5638 -14.5510 -14.5510 -14.4384 -14.4384 -14.4299 -14.4299 -1.3716 -1.3716 3.0064 3.0064 4.4926 4.4926 4.4972 4.4972 4.5271 4.5271 5.5044 5.5044 5.5052 5.5052 6.1727 6.1727 6.4217 6.4217 6.4273 6.4273 8.6321 8.6321 9.4456 9.4456 k = 0.1618 0.0934 0.0660 ( 4594 PWs) bands (ev): -33.5843 -33.5843 -33.5444 -33.5444 -14.9285 -14.9285 -14.8207 -14.8207 -14.5644 -14.5644 -14.5492 -14.5492 -14.4394 -14.4394 -14.4292 -14.4292 -1.3429 -1.3429 2.8943 2.8943 4.4482 4.4482 4.4529 4.4529 4.4946 4.4946 5.5316 5.5316 5.5320 5.5320 6.3018 6.3018 6.4773 6.4773 6.4836 6.4836 8.7351 8.7351 9.3694 9.3694 k = 0.1765 0.1019 0.0720 ( 4594 PWs) bands (ev): -33.5840 -33.5840 -33.5447 -33.5447 -14.9278 -14.9278 -14.8224 -14.8224 -14.5652 -14.5652 -14.5473 -14.5473 -14.4405 -14.4405 -14.4285 -14.4285 -1.3117 -1.3117 2.7807 2.7807 4.4049 4.4049 4.4097 4.4097 4.4631 4.4631 5.5566 5.5566 5.5568 5.5568 6.4324 6.4324 6.5372 6.5372 6.5439 6.5439 8.8433 8.8433 9.2920 9.2920 k = 0.1912 0.1104 0.0780 ( 4606 PWs) bands (ev): -33.5836 -33.5836 -33.5451 -33.5451 -14.9272 -14.9272 -14.8242 -14.8242 -14.5659 -14.5659 -14.5453 -14.5453 -14.4417 -14.4417 -14.4278 -14.4278 -1.2780 -1.2780 2.6664 2.6664 4.3630 4.3630 4.3678 4.3678 4.4326 4.4326 5.5796 5.5796 5.5797 5.5797 6.5641 6.5641 6.6009 6.6009 6.6080 6.6080 8.9551 8.9551 9.2153 9.2153 k = 0.2059 0.1189 0.0841 ( 4612 PWs) bands (ev): -33.5832 -33.5832 -33.5456 -33.5456 -14.9265 -14.9265 -14.8261 -14.8261 -14.5667 -14.5667 -14.5432 -14.5432 -14.4430 -14.4430 -14.4271 -14.4271 -1.2419 -1.2419 2.5518 2.5518 4.3224 4.3224 4.3273 4.3273 4.4033 4.4033 5.6007 5.6007 5.6008 5.6008 6.6670 6.6670 6.6753 6.6753 6.6976 6.6976 9.0619 9.0619 9.1481 9.1481 k = 0.2206 0.1274 0.0901 ( 4588 PWs) bands (ev): -33.5827 -33.5827 -33.5460 -33.5460 -14.9257 -14.9257 -14.8280 -14.8280 -14.5674 -14.5674 -14.5410 -14.5410 -14.4443 -14.4443 -14.4263 -14.4263 -1.2035 -1.2035 2.4374 2.4374 4.2834 4.2834 4.2883 4.2883 4.3753 4.3753 5.6202 5.6202 5.6203 5.6203 6.7370 6.7370 6.7454 6.7454 6.8303 6.8303 9.0494 9.0494 9.2048 9.2048 k = 0.2353 0.1358 0.0961 ( 4591 PWs) bands (ev): -33.5823 -33.5823 -33.5465 -33.5465 -14.9249 -14.9249 -14.8300 -14.8300 -14.5682 -14.5682 -14.5387 -14.5387 -14.4458 -14.4458 -14.4256 -14.4256 -1.1629 -1.1629 2.3237 2.3237 4.2461 4.2461 4.2509 4.2509 4.3486 4.3486 5.6381 5.6381 5.6383 5.6383 6.8092 6.8092 6.8179 6.8179 6.9629 6.9629 8.9796 8.9796 9.3240 9.3240 k = 0.2500 0.1443 0.1021 ( 4597 PWs) bands (ev): -33.5818 -33.5818 -33.5469 -33.5469 -14.9242 -14.9242 -14.8320 -14.8320 -14.5690 -14.5690 -14.5364 -14.5364 -14.4473 -14.4473 -14.4248 -14.4248 -1.1202 -1.1202 2.2110 2.2110 4.2104 4.2104 4.2153 4.2153 4.3233 4.3233 5.6546 5.6546 5.6551 5.6551 6.8834 6.8834 6.8923 6.8923 7.0943 7.0943 8.9107 8.9107 9.4478 9.4478 k = 0.2647 0.1528 0.1081 ( 4603 PWs) bands (ev): -33.5813 -33.5813 -33.5474 -33.5474 -14.9233 -14.9233 -14.8341 -14.8341 -14.5697 -14.5697 -14.5340 -14.5340 -14.4489 -14.4489 -14.4241 -14.4241 -1.0755 -1.0755 2.0996 2.0996 4.1766 4.1766 4.1814 4.1814 4.2995 4.2995 5.6699 5.6699 5.6706 5.6706 6.9593 6.9593 6.9683 6.9683 7.2237 7.2237 8.8463 8.8463 9.5732 9.5732 k = 0.2794 0.1613 0.1141 ( 4600 PWs) bands (ev): -33.5808 -33.5808 -33.5479 -33.5479 -14.9224 -14.9224 -14.8361 -14.8361 -14.5705 -14.5705 -14.5316 -14.5316 -14.4505 -14.4505 -14.4234 -14.4234 -1.0290 -1.0290 1.9898 1.9898 4.1445 4.1445 4.1494 4.1494 4.2772 4.2772 5.6841 5.6841 5.6850 5.6850 7.0364 7.0364 7.0455 7.0455 7.3494 7.3494 8.7884 8.7884 9.6993 9.6993 k = 0.2941 0.1698 0.1201 ( 4600 PWs) bands (ev): -33.5803 -33.5803 -33.5484 -33.5484 -14.9216 -14.9216 -14.8382 -14.8382 -14.5712 -14.5712 -14.5291 -14.5291 -14.4522 -14.4522 -14.4227 -14.4227 -0.9808 -0.9808 1.8820 1.8820 4.1144 4.1144 4.1193 4.1193 4.2566 4.2566 5.6971 5.6971 5.6984 5.6984 7.1143 7.1143 7.1235 7.1235 7.4695 7.4695 8.7394 8.7394 9.8254 9.8254 k = 0.3088 0.1783 0.1261 ( 4594 PWs) bands (ev): -33.5798 -33.5798 -33.5489 -33.5489 -14.9206 -14.9206 -14.8402 -14.8402 -14.5719 -14.5719 -14.5266 -14.5266 -14.4538 -14.4538 -14.4220 -14.4220 -0.9311 -0.9311 1.7764 1.7764 4.0862 4.0862 4.0910 4.0910 4.2375 4.2375 5.7092 5.7092 5.7108 5.7108 7.1928 7.1928 7.2018 7.2018 7.5812 7.5812 8.7021 8.7021 9.9507 9.9507 k = 0.3235 0.1868 0.1321 ( 4600 PWs) bands (ev): -33.5793 -33.5793 -33.5495 -33.5495 -14.9198 -14.9198 -14.8422 -14.8422 -14.5726 -14.5726 -14.5241 -14.5241 -14.4556 -14.4556 -14.4213 -14.4213 -0.8804 -0.8804 1.6736 1.6736 4.0599 4.0599 4.0648 4.0648 4.2200 4.2200 5.7203 5.7203 5.7223 5.7223 7.2712 7.2712 7.2802 7.2802 7.6808 7.6808 8.6801 8.6801 10.0748 10.0748 k = 0.3382 0.1953 0.1381 ( 4597 PWs) bands (ev): -33.5788 -33.5788 -33.5500 -33.5500 -14.9188 -14.9188 -14.8441 -14.8441 -14.5732 -14.5732 -14.5216 -14.5216 -14.4574 -14.4574 -14.4207 -14.4207 -0.8287 -0.8287 1.5738 1.5738 4.0357 4.0357 4.0405 4.0405 4.2040 4.2040 5.7304 5.7304 5.7328 5.7328 7.3492 7.3492 7.3581 7.3581 7.7640 7.7640 8.6774 8.6774 10.1257 10.1337 k = 0.3529 0.2038 0.1441 ( 4594 PWs) bands (ev): -33.5783 -33.5783 -33.5504 -33.5504 -14.9179 -14.9179 -14.8459 -14.8459 -14.5738 -14.5738 -14.5192 -14.5192 -14.4592 -14.4592 -14.4201 -14.4201 -0.7766 -0.7766 1.4775 1.4775 4.0135 4.0135 4.0183 4.0183 4.1897 4.1897 5.7396 5.7396 5.7424 5.7424 7.4263 7.4263 7.4349 7.4349 7.8271 7.8271 8.6974 8.6974 10.0367 10.0371 k = 0.3676 0.2123 0.1501 ( 4588 PWs) bands (ev): -33.5778 -33.5778 -33.5509 -33.5509 -14.9170 -14.9170 -14.8477 -14.8477 -14.5744 -14.5744 -14.5168 -14.5168 -14.4610 -14.4610 -14.4196 -14.4196 -0.7245 -0.7245 1.3854 1.3854 3.9933 3.9933 3.9981 3.9981 4.1768 4.1768 5.7480 5.7480 5.7511 5.7511 7.5017 7.5017 7.5100 7.5100 7.8687 7.8687 8.7407 8.7407 9.9512 9.9553 k = 0.3824 0.2208 0.1561 ( 4588 PWs) bands (ev): -33.5773 -33.5773 -33.5514 -33.5514 -14.9162 -14.9162 -14.8493 -14.8493 -14.5749 -14.5749 -14.5144 -14.5144 -14.4627 -14.4627 -14.4191 -14.4191 -0.6730 -0.6730 1.2979 1.2979 3.9752 3.9752 3.9800 3.9800 4.1655 4.1655 5.7555 5.7555 5.7589 5.7589 7.5748 7.5748 7.5828 7.5828 7.8911 7.8911 8.8041 8.8041 9.8656 9.8683 k = 0.3971 0.2292 0.1621 ( 4570 PWs) bands (ev): -33.5769 -33.5769 -33.5518 -33.5518 -14.9154 -14.9154 -14.8508 -14.8508 -14.5753 -14.5753 -14.5121 -14.5121 -14.4645 -14.4645 -14.4186 -14.4186 -0.6229 -0.6229 1.2160 1.2160 3.9592 3.9592 3.9640 3.9640 4.1556 4.1556 5.7620 5.7620 5.7658 5.7658 7.6446 7.6446 7.6522 7.6522 7.8991 7.8991 8.8817 8.8817 9.7862 9.7885 k = 0.4118 0.2377 0.1681 ( 4567 PWs) bands (ev): -33.5765 -33.5765 -33.5522 -33.5522 -14.9146 -14.9146 -14.8521 -14.8521 -14.5757 -14.5757 -14.5100 -14.5100 -14.4662 -14.4662 -14.4183 -14.4183 -0.5751 -0.5751 1.1405 1.1405 3.9453 3.9453 3.9501 3.9501 4.1472 4.1472 5.7678 5.7678 5.7718 5.7718 7.7100 7.7100 7.7173 7.7173 7.8977 7.8977 8.9664 8.9664 9.7128 9.7147 k = 0.4265 0.2462 0.1741 ( 4564 PWs) bands (ev): -33.5762 -33.5762 -33.5525 -33.5525 -14.9139 -14.9139 -14.8533 -14.8533 -14.5760 -14.5760 -14.5080 -14.5080 -14.4677 -14.4677 -14.4179 -14.4179 -0.5308 -0.5308 1.0728 1.0728 3.9335 3.9335 3.9383 3.9383 4.1401 4.1401 5.7726 5.7726 5.7769 5.7769 7.7697 7.7697 7.7766 7.7766 7.8913 7.8913 9.0520 9.0520 9.6449 9.6464 k = 0.4412 0.2547 0.1801 ( 4570 PWs) bands (ev): -33.5759 -33.5759 -33.5528 -33.5528 -14.9134 -14.9134 -14.8544 -14.8544 -14.5763 -14.5763 -14.5063 -14.5063 -14.4692 -14.4692 -14.4177 -14.4177 -0.4913 -0.4913 1.0140 1.0140 3.9238 3.9238 3.9286 3.9286 4.1344 4.1344 5.7766 5.7766 5.7811 5.7811 7.8222 7.8222 7.8287 7.8287 7.8830 7.8830 9.1323 9.1323 9.5856 9.5859 k = 0.4559 0.2632 0.1861 ( 4587 PWs) bands (ev): -33.5756 -33.5756 -33.5530 -33.5530 -14.9130 -14.9130 -14.8552 -14.8552 -14.5767 -14.5767 -14.5048 -14.5048 -14.4704 -14.4704 -14.4175 -14.4175 -0.4581 -0.4581 0.9659 0.9659 3.9163 3.9163 3.9211 3.9211 4.1300 4.1300 5.7796 5.7796 5.7843 5.7843 7.8655 7.8655 7.8718 7.8718 7.8750 7.8750 9.2022 9.2022 9.5371 9.5372 k = 0.4706 0.2717 0.1921 ( 4587 PWs) bands (ev): -33.5755 -33.5755 -33.5532 -33.5532 -14.9127 -14.9127 -14.8558 -14.8558 -14.5768 -14.5768 -14.5037 -14.5037 -14.4713 -14.4713 -14.4173 -14.4173 -0.4329 -0.4329 0.9300 0.9300 3.9109 3.9109 3.9157 3.9157 4.1268 4.1268 5.7818 5.7818 5.7866 5.7866 7.8679 7.8679 7.8986 7.8986 7.9043 7.9043 9.2564 9.2564 9.5009 9.5009 k = 0.4853 0.2802 0.1981 ( 4584 PWs) bands (ev): -33.5754 -33.5754 -33.5533 -33.5533 -14.9125 -14.9125 -14.8561 -14.8561 -14.5769 -14.5769 -14.5029 -14.5029 -14.4720 -14.4720 -14.4172 -14.4172 -0.4170 -0.4170 0.9077 0.9077 3.9077 3.9077 3.9125 3.9125 4.1250 4.1250 5.7832 5.7832 5.7880 5.7880 7.8636 7.8636 7.9190 7.9190 7.9246 7.9246 9.2909 9.2909 9.4784 9.4784 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8562 -14.8562 -14.5769 -14.5769 -14.5027 -14.5027 -14.4722 -14.4722 -14.4172 -14.4172 -0.4116 -0.4116 0.9002 0.9002 3.9066 3.9066 3.9114 3.9114 4.1243 4.1243 5.7836 5.7836 5.7885 5.7885 7.8622 7.8622 7.9260 7.9260 7.9315 7.9315 9.3027 9.3027 9.4708 9.4708 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8562 -14.8562 -14.5769 -14.5769 -14.5027 -14.5027 -14.4722 -14.4722 -14.4172 -14.4172 -0.4116 -0.4116 0.9002 0.9002 3.9066 3.9066 3.9114 3.9114 4.1243 4.1243 5.7836 5.7836 5.7885 5.7885 7.8622 7.8622 7.9260 7.9260 7.9315 7.9315 9.3027 9.3027 9.4708 9.4708 k = 0.5052 0.2736 0.2126 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8563 -14.8563 -14.5769 -14.5769 -14.5027 -14.5027 -14.4723 -14.4723 -14.4172 -14.4172 -0.4104 -0.4104 0.9004 0.9004 3.8636 3.8636 3.9077 3.9077 4.1702 4.1702 5.7828 5.7828 5.7902 5.7902 7.8570 7.8570 7.9268 7.9268 7.9341 7.9341 9.3060 9.3060 9.4671 9.4671 k = 0.5104 0.2586 0.2211 ( 4570 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9122 -14.9122 -14.8564 -14.8564 -14.5768 -14.5768 -14.5025 -14.5025 -14.4723 -14.4723 -14.4172 -14.4172 -0.4069 -0.4069 0.9013 0.9013 3.7750 3.7750 3.9034 3.9034 4.2605 4.2605 5.7764 5.7764 5.7993 5.7993 7.8402 7.8402 7.9251 7.9251 7.9476 7.9476 9.3150 9.3150 9.4506 9.4506 k = 0.5156 0.2436 0.2296 ( 4569 PWs) bands (ev): -33.5752 -33.5752 -33.5535 -33.5535 -14.9120 -14.9120 -14.8567 -14.8567 -14.5768 -14.5768 -14.5023 -14.5023 -14.4725 -14.4725 -14.4171 -14.4171 -0.4011 -0.4011 0.9026 0.9026 3.6769 3.6769 3.8965 3.8965 4.3609 4.3609 5.7659 5.7659 5.8152 5.8152 7.8107 7.8107 7.9210 7.9210 7.9731 7.9731 9.3251 9.3251 9.4259 9.4259 k = 0.5208 0.2285 0.2381 ( 4572 PWs) bands (ev): -33.5750 -33.5750 -33.5536 -33.5536 -14.9118 -14.9118 -14.8571 -14.8571 -14.5767 -14.5767 -14.5021 -14.5021 -14.4728 -14.4728 -14.4171 -14.4171 -0.3929 -0.3929 0.9042 0.9042 3.5771 3.5771 3.8872 3.8872 4.4629 4.4629 5.7529 5.7529 5.8375 5.8375 7.7697 7.7697 7.9152 7.9152 8.0094 8.0094 9.3219 9.3219 9.4097 9.4097 k = 0.5260 0.2135 0.2467 ( 4566 PWs) bands (ev): -33.5749 -33.5749 -33.5538 -33.5538 -14.9116 -14.9116 -14.8576 -14.8576 -14.5767 -14.5767 -14.5017 -14.5017 -14.4732 -14.4732 -14.4170 -14.4170 -0.3824 -0.3824 0.9061 0.9061 3.4781 3.4781 3.8755 3.8755 4.5629 4.5629 5.7396 5.7396 5.8657 5.8657 7.7187 7.7187 7.9080 7.9080 8.0551 8.0551 9.2892 9.2892 9.4193 9.4193 k = 0.5312 0.1985 0.2552 ( 4569 PWs) bands (ev): -33.5747 -33.5747 -33.5540 -33.5540 -14.9113 -14.9113 -14.8582 -14.8582 -14.5766 -14.5766 -14.5013 -14.5013 -14.4736 -14.4736 -14.4169 -14.4169 -0.3696 -0.3696 0.9080 0.9080 3.3813 3.3813 3.8618 3.8618 4.6579 4.6579 5.7286 5.7286 5.8995 5.8995 7.6592 7.6592 7.8995 7.8995 8.1090 8.1090 9.2388 9.2388 9.4439 9.4439 k = 0.5365 0.1834 0.2637 ( 4565 PWs) bands (ev): -33.5745 -33.5745 -33.5542 -33.5542 -14.9108 -14.9108 -14.8588 -14.8588 -14.5765 -14.5765 -14.5008 -14.5008 -14.4740 -14.4740 -14.4168 -14.4168 -0.3544 -0.3544 0.9096 0.9096 3.2874 3.2874 3.8464 3.8464 4.7449 4.7449 5.7233 5.7233 5.9387 5.9387 7.5926 7.5926 7.8899 7.8899 8.1698 8.1698 9.1817 9.1817 9.4731 9.4731 k = 0.5417 0.1684 0.2722 ( 4574 PWs) bands (ev): -33.5742 -33.5742 -33.5544 -33.5544 -14.9104 -14.9104 -14.8596 -14.8596 -14.5764 -14.5764 -14.5004 -14.5004 -14.4745 -14.4745 -14.4168 -14.4168 -0.3371 -0.3371 0.9106 0.9106 3.1969 3.1969 3.8295 3.8295 4.8201 4.8201 5.7278 5.7278 5.9828 5.9828 7.5201 7.5201 7.8793 7.8793 8.2363 8.2363 9.1223 9.1223 9.5030 9.5030 k = 0.5469 0.1534 0.2807 ( 4574 PWs) bands (ev): -33.5739 -33.5739 -33.5547 -33.5547 -14.9099 -14.9099 -14.8605 -14.8605 -14.5762 -14.5762 -14.4999 -14.4999 -14.4750 -14.4750 -14.4167 -14.4167 -0.3174 -0.3174 0.9107 0.9107 3.1106 3.1106 3.8115 3.8115 4.8800 4.8800 5.7460 5.7460 6.0315 6.0315 7.4429 7.4429 7.8680 7.8680 8.3069 8.3069 9.0632 9.0632 9.5314 9.5314 k = 0.5521 0.1383 0.2892 ( 4568 PWs) bands (ev): -33.5736 -33.5736 -33.5550 -33.5550 -14.9094 -14.9094 -14.8614 -14.8614 -14.5761 -14.5761 -14.4994 -14.4994 -14.4754 -14.4754 -14.4166 -14.4166 -0.2956 -0.2956 0.9094 0.9094 3.0288 3.0288 3.7927 3.7927 4.9217 4.9217 5.7812 5.7812 6.0845 6.0845 7.3620 7.3620 7.8562 7.8562 8.3798 8.3798 9.0067 9.0067 9.5569 9.5569 k = 0.5573 0.1233 0.2977 ( 4572 PWs) bands (ev): -33.5733 -33.5733 -33.5554 -33.5554 -14.9088 -14.9088 -14.8624 -14.8624 -14.5759 -14.5759 -14.4991 -14.4991 -14.4758 -14.4758 -14.4165 -14.4165 -0.2715 -0.2715 0.9064 0.9064 2.9523 2.9523 3.7733 3.7733 4.9446 4.9446 5.8338 5.8338 6.1413 6.1413 7.2785 7.2785 7.8440 7.8440 8.4524 8.4524 8.9555 8.9555 9.5782 9.5782 k = 0.5625 0.1083 0.3062 ( 4569 PWs) bands (ev): -33.5729 -33.5729 -33.5558 -33.5558 -14.9081 -14.9081 -14.8635 -14.8635 -14.5757 -14.5757 -14.4988 -14.4988 -14.4761 -14.4761 -14.4164 -14.4164 -0.2453 -0.2453 0.9010 0.9010 2.8816 2.8816 3.7536 3.7536 4.9507 4.9507 5.9019 5.9019 6.2016 6.2016 7.1934 7.1934 7.8317 7.8317 8.5200 8.5200 8.9140 8.9140 9.5947 9.5947 k = 0.5677 0.0932 0.3147 ( 4571 PWs) bands (ev): -33.5725 -33.5725 -33.5562 -33.5562 -14.9074 -14.9074 -14.8647 -14.8647 -14.5755 -14.5755 -14.4986 -14.4986 -14.4762 -14.4762 -14.4164 -14.4164 -0.2171 -0.2171 0.8929 0.8929 2.8173 2.8173 3.7338 3.7338 4.9434 4.9434 5.9815 5.9815 6.2651 6.2651 7.1080 7.1080 7.8194 7.8194 8.5741 8.5741 8.8903 8.8903 9.6061 9.6061 k = 0.5729 0.0782 0.3232 ( 4575 PWs) bands (ev): -33.5721 -33.5721 -33.5566 -33.5566 -14.9066 -14.9066 -14.8659 -14.8659 -14.5752 -14.5752 -14.4986 -14.4986 -14.4762 -14.4762 -14.4164 -14.4164 -0.1868 -0.1868 0.8815 0.8815 2.7598 2.7598 3.7142 3.7142 4.9264 4.9264 6.0677 6.0677 6.3312 6.3312 7.0242 7.0242 7.8074 7.8074 8.6024 8.6024 8.8962 8.8962 9.6125 9.6125 k = 0.5781 0.0631 0.3317 ( 4569 PWs) bands (ev): -33.5716 -33.5716 -33.5570 -33.5570 -14.9058 -14.9058 -14.8671 -14.8671 -14.5749 -14.5749 -14.4988 -14.4988 -14.4760 -14.4760 -14.4164 -14.4164 -0.1547 -0.1547 0.8665 0.8665 2.7099 2.7099 3.6950 3.6950 4.9029 4.9029 6.1549 6.1549 6.3996 6.3996 6.9447 6.9447 7.7959 7.7959 8.6012 8.6012 8.9345 8.9345 9.6148 9.6148 k = 0.5833 0.0481 0.3402 ( 4578 PWs) bands (ev): -33.5711 -33.5711 -33.5575 -33.5575 -14.9049 -14.9049 -14.8684 -14.8684 -14.5746 -14.5746 -14.4992 -14.4992 -14.4757 -14.4757 -14.4164 -14.4164 -0.1208 -0.1208 0.8475 0.8475 2.6677 2.6677 3.6762 3.6762 4.8755 4.8755 6.2359 6.2359 6.4697 6.4697 6.8744 6.8744 7.7853 7.7853 8.5817 8.5817 8.9930 8.9930 9.6142 9.6142 k = 0.5885 0.0331 0.3487 ( 4570 PWs) bands (ev): -33.5707 -33.5707 -33.5580 -33.5580 -14.9040 -14.9040 -14.8697 -14.8697 -14.5743 -14.5743 -14.4998 -14.4998 -14.4751 -14.4751 -14.4165 -14.4165 -0.0853 -0.0853 0.8244 0.8244 2.6337 2.6337 3.6582 3.6582 4.8458 4.8458 6.2996 6.2996 6.5412 6.5412 6.8227 6.8227 7.7758 7.7758 8.5555 8.5555 9.0589 9.0589 9.6127 9.6127 k = 0.5938 0.0180 0.3572 ( 4572 PWs) bands (ev): -33.5702 -33.5702 -33.5585 -33.5585 -14.9030 -14.9030 -14.8710 -14.8710 -14.5739 -14.5739 -14.5006 -14.5006 -14.4744 -14.4744 -14.4166 -14.4166 -0.0485 -0.0485 0.7972 0.7972 2.6079 2.6079 3.6410 3.6410 4.8154 4.8154 6.3301 6.3301 6.6132 6.6132 6.8037 6.8037 7.7680 7.7680 8.5291 8.5291 9.1238 9.1238 9.6127 9.6127 k = 0.5990 0.0030 0.3657 ( 4572 PWs) bands (ev): -33.5697 -33.5697 -33.5590 -33.5590 -14.9021 -14.9021 -14.8723 -14.8723 -14.5735 -14.5735 -14.5015 -14.5015 -14.4734 -14.4734 -14.4167 -14.4167 -0.0108 -0.0108 0.7663 0.7663 2.5905 2.5905 3.6248 3.6248 4.7851 4.7851 6.3176 6.3176 6.6851 6.6851 6.8258 6.8258 7.7623 7.7623 8.5059 8.5059 9.1820 9.1820 9.6172 9.6172 k = 0.6042-0.0120 0.3742 ( 4574 PWs) bands (ev): -33.5692 -33.5692 -33.5595 -33.5595 -14.9012 -14.9012 -14.8736 -14.8736 -14.5730 -14.5730 -14.5026 -14.5026 -14.4724 -14.4724 -14.4169 -14.4169 0.0274 0.0274 0.7324 0.7324 2.5811 2.5811 3.6096 3.6096 4.7558 4.7558 6.2703 6.2703 6.7560 6.7560 6.8793 6.8793 7.7594 7.7594 8.4882 8.4882 9.2292 9.2292 9.6290 9.6290 k = 0.6094-0.0271 0.3827 ( 4572 PWs) bands (ev): -33.5687 -33.5687 -33.5599 -33.5599 -14.9002 -14.9002 -14.8748 -14.8748 -14.5726 -14.5726 -14.5039 -14.5039 -14.4712 -14.4712 -14.4171 -14.4171 0.0650 0.0650 0.6966 0.6966 2.5795 2.5795 3.5956 3.5956 4.7280 4.7280 6.2033 6.2033 6.8247 6.8247 6.9475 6.9475 7.7601 7.7601 8.4777 8.4777 9.2627 9.2627 9.6500 9.6500 k = 0.6146-0.0421 0.3912 ( 4572 PWs) bands (ev): -33.5683 -33.5683 -33.5604 -33.5604 -14.8994 -14.8994 -14.8759 -14.8759 -14.5721 -14.5721 -14.5053 -14.5053 -14.4699 -14.4699 -14.4173 -14.4173 0.1007 0.1007 0.6607 0.6607 2.5853 2.5853 3.5829 3.5829 4.7021 4.7021 6.1267 6.1267 6.8898 6.8898 7.0188 7.0188 7.7656 7.7656 8.4758 8.4758 9.2825 9.2825 9.6786 9.6788 k = 0.6198-0.0571 0.3997 ( 4574 PWs) bands (ev): -33.5679 -33.5679 -33.5608 -33.5608 -14.8986 -14.8986 -14.8769 -14.8769 -14.5715 -14.5715 -14.5067 -14.5067 -14.4686 -14.4686 -14.4176 -14.4176 0.1323 0.1323 0.6272 0.6272 2.5979 2.5979 3.5716 3.5716 4.6784 4.6784 6.0457 6.0457 6.9499 6.9499 7.0864 7.0864 7.7770 7.7770 8.4839 8.4839 9.2908 9.2908 9.6636 9.6636 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5617 3.5617 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5617 3.5617 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.6161-0.0670 0.4228 ( 4586 PWs) bands (ev): -33.5675 -33.5675 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5082 -14.5082 -14.4673 -14.4673 -14.4180 -14.4180 0.1575 0.1575 0.5995 0.5995 2.6180 2.6180 3.5505 3.5505 4.6721 4.6721 5.9639 5.9639 6.9954 6.9954 7.1349 7.1349 7.8050 7.8050 8.5094 8.5094 9.2898 9.2898 9.6341 9.6341 k = 0.6071-0.0619 0.4374 ( 4572 PWs) bands (ev): -33.5675 -33.5675 -33.5612 -33.5612 -14.8979 -14.8979 -14.8778 -14.8778 -14.5711 -14.5711 -14.5079 -14.5079 -14.4675 -14.4675 -14.4179 -14.4179 0.1612 0.1612 0.5972 0.5972 2.6217 2.6217 3.5189 3.5189 4.7150 4.7150 5.9667 5.9667 6.9722 6.9722 7.1022 7.1022 7.8315 7.8315 8.5289 8.5289 9.2861 9.2861 9.6199 9.6199 k = 0.5982-0.0567 0.4520 ( 4572 PWs) bands (ev): -33.5674 -33.5674 -33.5613 -33.5613 -14.8978 -14.8978 -14.8779 -14.8779 -14.5712 -14.5712 -14.5075 -14.5075 -14.4679 -14.4679 -14.4178 -14.4178 0.1674 0.1674 0.5932 0.5932 2.6279 2.6279 3.4712 3.4712 4.7816 4.7816 5.9712 5.9712 6.9352 6.9352 7.0528 7.0528 7.8709 7.8709 8.5587 8.5587 9.2808 9.2808 9.6034 9.6034 k = 0.5893-0.0515 0.4666 ( 4573 PWs) bands (ev): -33.5673 -33.5673 -33.5614 -33.5614 -14.8976 -14.8976 -14.8781 -14.8781 -14.5714 -14.5714 -14.5069 -14.5069 -14.4684 -14.4684 -14.4176 -14.4176 0.1761 0.1761 0.5875 0.5875 2.6364 2.6364 3.4127 3.4127 4.8667 4.8667 5.9776 5.9776 6.8867 6.8867 6.9911 6.9911 7.9187 7.9187 8.5949 8.5949 9.2754 9.2754 9.5874 9.5874 k = 0.5804-0.0464 0.4811 ( 4569 PWs) bands (ev): -33.5671 -33.5671 -33.5615 -33.5615 -14.8974 -14.8974 -14.8783 -14.8783 -14.5715 -14.5715 -14.5062 -14.5062 -14.4691 -14.4691 -14.4175 -14.4175 0.1872 0.1872 0.5800 0.5800 2.6474 2.6474 3.3479 3.3479 4.9659 4.9659 5.9857 5.9857 6.8289 6.8289 6.9208 6.9208 7.9718 7.9718 8.6326 8.6326 9.2722 9.2722 9.5727 9.5727 k = 0.5714-0.0412 0.4957 ( 4577 PWs) bands (ev): -33.5669 -33.5669 -33.5617 -33.5617 -14.8972 -14.8972 -14.8786 -14.8786 -14.5718 -14.5718 -14.5053 -14.5053 -14.4699 -14.4699 -14.4173 -14.4173 0.2008 0.2008 0.5704 0.5704 2.6607 2.6607 3.2803 3.2803 5.0757 5.0757 5.9955 5.9955 6.7639 6.7639 6.8444 6.8444 8.0277 8.0277 8.6662 8.6662 9.2743 9.2743 9.5597 9.5597 k = 0.5625-0.0361 0.5103 ( 4573 PWs) bands (ev): -33.5667 -33.5667 -33.5619 -33.5619 -14.8969 -14.8969 -14.8790 -14.8790 -14.5720 -14.5720 -14.5044 -14.5044 -14.4708 -14.4708 -14.4171 -14.4171 0.2169 0.2169 0.5586 0.5586 2.6764 2.6764 3.2125 3.2125 5.1936 5.1936 6.0070 6.0070 6.6938 6.6938 6.7637 6.7637 8.0853 8.0853 8.6900 8.6900 9.2849 9.2849 9.5482 9.5482 k = 0.5536-0.0309 0.5249 ( 4581 PWs) bands (ev): -33.5665 -33.5665 -33.5622 -33.5622 -14.8967 -14.8967 -14.8793 -14.8793 -14.5722 -14.5722 -14.5034 -14.5034 -14.4717 -14.4717 -14.4169 -14.4169 0.2354 0.2354 0.5444 0.5444 2.6944 2.6944 3.1464 3.1464 5.3177 5.3177 6.0200 6.0200 6.6202 6.6202 6.6800 6.6800 8.1435 8.1435 8.6997 8.6997 9.3059 9.3059 9.5381 9.5381 k = 0.5446-0.0258 0.5395 ( 4585 PWs) bands (ev): -33.5662 -33.5662 -33.5625 -33.5625 -14.8964 -14.8964 -14.8797 -14.8797 -14.5724 -14.5724 -14.5023 -14.5023 -14.4727 -14.4727 -14.4168 -14.4168 0.2564 0.2564 0.5276 0.5276 2.7146 2.7146 3.0835 3.0835 5.4467 5.4467 6.0343 6.0343 6.5444 6.5444 6.5942 6.5942 8.2020 8.2020 8.6936 8.6936 9.3368 9.3368 9.5292 9.5292 k = 0.5357-0.0206 0.5541 ( 4585 PWs) bands (ev): -33.5659 -33.5659 -33.5628 -33.5628 -14.8961 -14.8961 -14.8801 -14.8801 -14.5726 -14.5726 -14.5013 -14.5013 -14.4736 -14.4736 -14.4166 -14.4166 0.2798 0.2798 0.5079 0.5079 2.7371 2.7371 3.0249 3.0249 5.5794 5.5794 6.0497 6.0497 6.4678 6.4678 6.5072 6.5072 8.2604 8.2604 8.6727 8.6727 9.3738 9.3738 9.5211 9.5211 k = 0.5268-0.0155 0.5686 ( 4585 PWs) bands (ev): -33.5655 -33.5655 -33.5631 -33.5631 -14.8958 -14.8958 -14.8804 -14.8804 -14.5728 -14.5728 -14.5004 -14.5004 -14.4745 -14.4745 -14.4165 -14.4165 0.3056 0.3056 0.4852 0.4852 2.7616 2.7616 2.9714 2.9714 5.7146 5.7146 6.0655 6.0655 6.3917 6.3917 6.4198 6.4198 8.3187 8.3187 8.6396 8.6396 9.4121 9.4121 9.5134 9.5134 k = 0.5179-0.0103 0.5832 ( 4577 PWs) bands (ev): -33.5651 -33.5651 -33.5635 -33.5635 -14.8956 -14.8956 -14.8806 -14.8806 -14.5729 -14.5729 -14.4997 -14.4997 -14.4752 -14.4752 -14.4164 -14.4164 0.3339 0.3339 0.4593 0.4593 2.7883 2.7883 2.9237 2.9237 5.8508 5.8508 6.0803 6.0803 6.3182 6.3182 6.3333 6.3333 8.3767 8.3768 8.5971 8.5971 9.4464 9.4464 9.5058 9.5058 k = 0.5089-0.0052 0.5978 ( 4583 PWs) bands (ev): -33.5648 -33.5648 -33.5639 -33.5639 -14.8954 -14.8954 -14.8808 -14.8808 -14.5730 -14.5730 -14.4992 -14.4992 -14.4757 -14.4757 -14.4163 -14.4163 0.3645 0.3645 0.4301 0.4301 2.8169 2.8169 2.8823 2.8823 5.9836 5.9836 6.0892 6.0892 6.2502 6.2502 6.2539 6.2539 8.4345 8.4345 8.5473 8.5473 9.4727 9.4727 9.4977 9.4977 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8954 -14.8954 -14.8809 -14.8809 -14.5730 -14.5730 -14.4990 -14.4990 -14.4759 -14.4759 -14.4163 -14.4163 0.3965 0.3965 0.3986 0.3986 2.8456 2.8456 2.8492 2.8492 6.0761 6.0761 6.0805 6.0805 6.2068 6.2068 6.2117 6.2117 8.4892 8.4892 8.4950 8.4950 9.4874 9.4874 9.4895 9.4895 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8954 -14.8954 -14.8809 -14.8809 -14.5730 -14.5730 -14.4990 -14.4990 -14.4759 -14.4759 -14.4163 -14.4163 0.3965 0.3965 0.3986 0.3986 2.8456 2.8456 2.8492 2.8492 6.0761 6.0761 6.0805 6.0805 6.2068 6.2068 6.2117 6.2117 8.4892 8.4892 8.4950 8.4950 9.4874 9.4874 9.4895 9.4895 k = 0.5000 0.0103 0.5978 ( 4582 PWs) bands (ev): -33.5649 -33.5649 -33.5637 -33.5637 -14.8955 -14.8955 -14.8807 -14.8807 -14.5730 -14.5730 -14.4990 -14.4990 -14.4759 -14.4759 -14.4163 -14.4163 0.3492 0.3492 0.4459 0.4459 2.8048 2.8048 2.8935 2.8935 6.0288 6.0288 6.0915 6.0915 6.2015 6.2015 6.2554 6.2554 8.4093 8.4093 8.5715 8.5715 9.4700 9.4700 9.4976 9.4976 k = 0.5000 0.0206 0.5832 ( 4580 PWs) bands (ev): -33.5656 -33.5656 -33.5631 -33.5631 -14.8959 -14.8959 -14.8802 -14.8802 -14.5731 -14.5731 -14.4989 -14.4989 -14.4759 -14.4759 -14.4163 -14.4163 0.3009 0.3009 0.4936 0.4936 2.7662 2.7662 2.9426 2.9426 5.9724 5.9724 6.0555 6.0555 6.2459 6.2459 6.3098 6.3098 8.3235 8.3235 8.6469 8.6469 9.4438 9.4438 9.4953 9.4953 k = 0.5000 0.0309 0.5686 ( 4578 PWs) bands (ev): -33.5662 -33.5662 -33.5625 -33.5625 -14.8965 -14.8965 -14.8795 -14.8795 -14.5731 -14.5731 -14.4987 -14.4987 -14.4761 -14.4761 -14.4162 -14.4162 0.2531 0.2531 0.5405 0.5405 2.7321 2.7321 2.9942 2.9942 5.9150 5.9150 6.0072 6.0072 6.3059 6.3059 6.3657 6.3657 8.2355 8.2355 8.7184 8.7184 9.4110 9.4110 9.4804 9.4804 k = 0.5000 0.0412 0.5541 ( 4580 PWs) bands (ev): -33.5668 -33.5668 -33.5619 -33.5619 -14.8974 -14.8974 -14.8785 -14.8785 -14.5733 -14.5733 -14.4986 -14.4986 -14.4762 -14.4762 -14.4162 -14.4162 0.2060 0.2060 0.5861 0.5861 2.7031 2.7031 3.0478 3.0478 5.8578 5.8578 5.9580 5.9580 6.3704 6.3704 6.4206 6.4206 8.1464 8.1464 8.7855 8.7855 9.3723 9.3723 9.4528 9.4528 k = 0.5000 0.0515 0.5395 ( 4584 PWs) bands (ev): -33.5674 -33.5674 -33.5613 -33.5613 -14.8983 -14.8983 -14.8774 -14.8774 -14.5734 -14.5734 -14.4984 -14.4984 -14.4765 -14.4765 -14.4162 -14.4162 0.1598 0.1598 0.6300 0.6300 2.6797 2.6797 3.1029 3.1029 5.8012 5.8012 5.9105 5.9105 6.4373 6.4373 6.4725 6.4725 8.0577 8.0577 8.8478 8.8478 9.3287 9.3287 9.4147 9.4147 k = 0.5000 0.0619 0.5249 ( 4582 PWs) bands (ev): -33.5680 -33.5680 -33.5607 -33.5607 -14.8992 -14.8992 -14.8762 -14.8762 -14.5736 -14.5736 -14.4981 -14.4981 -14.4767 -14.4767 -14.4162 -14.4162 0.1147 0.1147 0.6717 0.6717 2.6626 2.6626 3.1592 3.1592 5.7452 5.7452 5.8656 5.8656 6.5052 6.5052 6.5201 6.5201 7.9716 7.9716 8.9045 8.9045 9.2812 9.2812 9.3699 9.3699 k = 0.5000 0.0722 0.5103 ( 4584 PWs) bands (ev): -33.5685 -33.5685 -33.5601 -33.5601 -14.9002 -14.9002 -14.8749 -14.8749 -14.5738 -14.5738 -14.4979 -14.4979 -14.4769 -14.4769 -14.4162 -14.4162 0.0709 0.0709 0.7107 0.7107 2.6521 2.6521 3.2161 3.2161 5.6897 5.6897 5.8239 5.8239 6.5564 6.5564 6.5781 6.5781 7.8909 7.8909 8.9535 8.9535 9.2321 9.2321 9.3223 9.3223 k = 0.5000 0.0825 0.4957 ( 4590 PWs) bands (ev): -33.5691 -33.5691 -33.5596 -33.5596 -14.9012 -14.9012 -14.8736 -14.8736 -14.5740 -14.5740 -14.4977 -14.4977 -14.4771 -14.4771 -14.4162 -14.4162 0.0285 0.0285 0.7467 0.7467 2.6489 2.6489 3.2732 3.2732 5.6346 5.6346 5.7859 5.7859 6.5851 6.5851 6.6491 6.6491 7.8189 7.8189 8.9890 8.9890 9.1875 9.1875 9.2752 9.2752 k = 0.5000 0.0928 0.4811 ( 4582 PWs) bands (ev): -33.5697 -33.5697 -33.5590 -33.5590 -14.9022 -14.9022 -14.8723 -14.8723 -14.5742 -14.5742 -14.4975 -14.4975 -14.4773 -14.4773 -14.4162 -14.4162 -0.0124 -0.0124 0.7793 0.7793 2.6533 2.6533 3.3300 3.3300 5.5796 5.5796 5.7519 5.7519 6.5993 6.5993 6.7218 6.7218 7.7594 7.7594 8.9960 8.9960 9.1629 9.1629 9.2311 9.2311 k = 0.5000 0.1031 0.4666 ( 4574 PWs) bands (ev): -33.5702 -33.5702 -33.5585 -33.5585 -14.9032 -14.9032 -14.8709 -14.8709 -14.5744 -14.5744 -14.4974 -14.4974 -14.4774 -14.4774 -14.4162 -14.4162 -0.0517 -0.0517 0.8081 0.8081 2.6656 2.6656 3.3860 3.3860 5.5244 5.5244 5.7222 5.7222 6.5963 6.5963 6.7956 6.7956 7.7156 7.7156 8.9629 8.9629 9.1700 9.1700 9.1918 9.1918 k = 0.5000 0.1134 0.4520 ( 4576 PWs) bands (ev): -33.5707 -33.5707 -33.5580 -33.5580 -14.9041 -14.9041 -14.8696 -14.8696 -14.5747 -14.5747 -14.4973 -14.4973 -14.4775 -14.4775 -14.4162 -14.4162 -0.0893 -0.0893 0.8331 0.8331 2.6862 2.6862 3.4408 3.4408 5.4686 5.4686 5.6970 5.6970 6.5749 6.5749 6.8703 6.8703 7.6894 7.6894 8.9048 8.9048 9.1579 9.1579 9.1950 9.1950 k = 0.5000 0.1237 0.4374 ( 4582 PWs) bands (ev): -33.5712 -33.5712 -33.5575 -33.5575 -14.9050 -14.9050 -14.8683 -14.8683 -14.5749 -14.5749 -14.4974 -14.4974 -14.4774 -14.4774 -14.4162 -14.4162 -0.1250 -0.1250 0.8541 0.8541 2.7150 2.7150 3.4939 3.4939 5.4118 5.4118 5.6766 5.6766 6.5357 6.5357 6.9457 6.9457 7.6805 7.6805 8.8359 8.8359 9.1312 9.1312 9.2235 9.2235 k = 0.5000 0.1340 0.4228 ( 4582 PWs) bands (ev): -33.5717 -33.5717 -33.5570 -33.5570 -14.9059 -14.9059 -14.8670 -14.8670 -14.5752 -14.5752 -14.4976 -14.4976 -14.4773 -14.4773 -14.4163 -14.4163 -0.1588 -0.1588 0.8713 0.8713 2.7519 2.7519 3.5448 3.5448 5.3534 5.3534 5.6610 5.6610 6.4816 6.4816 7.0217 7.0217 7.6863 7.6863 8.7618 8.7618 9.1119 9.1119 9.2509 9.2509 k = 0.5000 0.1443 0.4082 ( 4562 PWs) bands (ev): -33.5721 -33.5721 -33.5565 -33.5565 -14.9067 -14.9067 -14.8657 -14.8657 -14.5754 -14.5754 -14.4977 -14.4977 -14.4770 -14.4770 -14.4163 -14.4163 -0.1907 -0.1907 0.8849 0.8849 2.7968 2.7968 3.5932 3.5932 5.2927 5.2927 5.6505 5.6505 6.4167 6.4167 7.0979 7.0979 7.7033 7.7033 8.6850 8.6850 9.1006 9.1006 9.2758 9.2758 k = 0.5000 0.1546 0.3937 ( 4570 PWs) bands (ev): -33.5725 -33.5725 -33.5561 -33.5561 -14.9075 -14.9075 -14.8645 -14.8645 -14.5756 -14.5756 -14.4981 -14.4981 -14.4768 -14.4768 -14.4163 -14.4163 -0.2206 -0.2206 0.8951 0.8951 2.8494 2.8494 3.6386 3.6386 5.2290 5.2290 5.6449 5.6449 6.3451 6.3451 7.1742 7.1742 7.7274 7.7274 8.6067 8.6067 9.0978 9.0978 9.2974 9.2974 k = 0.5000 0.1650 0.3791 ( 4562 PWs) bands (ev): -33.5729 -33.5729 -33.5557 -33.5557 -14.9082 -14.9082 -14.8633 -14.8633 -14.5758 -14.5758 -14.4984 -14.4984 -14.4764 -14.4764 -14.4164 -14.4164 -0.2485 -0.2485 0.9024 0.9024 2.9091 2.9091 3.6808 3.6808 5.1618 5.1618 5.6442 5.6442 6.2710 6.2710 7.2501 7.2501 7.7552 7.7552 8.5282 8.5282 9.1038 9.1038 9.3156 9.3156 k = 0.5000 0.1753 0.3645 ( 4568 PWs) bands (ev): -33.5733 -33.5733 -33.5554 -33.5554 -14.9088 -14.9088 -14.8623 -14.8623 -14.5760 -14.5760 -14.4989 -14.4989 -14.4759 -14.4759 -14.4165 -14.4165 -0.2742 -0.2742 0.9072 0.9072 2.9756 2.9756 3.7195 3.7195 5.0903 5.0903 5.6481 5.6481 6.1974 6.1974 7.3252 7.3252 7.7840 7.7840 8.4504 8.4504 9.1184 9.1184 9.3307 9.3307 k = 0.5000 0.1856 0.3499 ( 4564 PWs) bands (ev): -33.5736 -33.5736 -33.5550 -33.5550 -14.9094 -14.9094 -14.8613 -14.8613 -14.5761 -14.5761 -14.4993 -14.4993 -14.4755 -14.4755 -14.4166 -14.4166 -0.2978 -0.2978 0.9098 0.9098 3.0482 3.0482 3.7544 3.7544 5.0140 5.0140 5.6562 5.6562 6.1269 6.1269 7.3991 7.3991 7.8116 7.8116 8.3743 8.3743 9.1413 9.1413 9.3425 9.3425 k = 0.5000 0.1959 0.3353 ( 4568 PWs) bands (ev): -33.5740 -33.5740 -33.5547 -33.5547 -14.9100 -14.9100 -14.8604 -14.8604 -14.5763 -14.5763 -14.4999 -14.4999 -14.4750 -14.4750 -14.4167 -14.4167 -0.3193 -0.3193 0.9108 0.9108 3.1265 3.1265 3.7856 3.7856 4.9326 4.9326 5.6680 5.6680 6.0615 6.0615 7.4712 7.4712 7.8369 7.8369 8.3007 8.3007 9.1719 9.1719 9.3512 9.3512 k = 0.5000 0.2062 0.3208 ( 4568 PWs) bands (ev): -33.5742 -33.5742 -33.5544 -33.5544 -14.9105 -14.9105 -14.8595 -14.8595 -14.5764 -14.5764 -14.5004 -14.5004 -14.4745 -14.4745 -14.4168 -14.4168 -0.3386 -0.3386 0.9106 0.9106 3.2099 3.2099 3.8130 3.8130 4.8462 4.8462 5.6826 5.6826 6.0023 6.0023 7.5408 7.5408 7.8590 7.8590 8.2307 8.2307 9.2089 9.2089 9.3568 9.3568 k = 0.5000 0.2165 0.3062 ( 4566 PWs) bands (ev): -33.5745 -33.5745 -33.5542 -33.5542 -14.9109 -14.9109 -14.8588 -14.8588 -14.5765 -14.5765 -14.5008 -14.5008 -14.4740 -14.4740 -14.4168 -14.4168 -0.3556 -0.3556 0.9095 0.9095 3.2977 3.2977 3.8366 3.8366 4.7550 4.7550 5.6993 5.6993 5.9502 5.9502 7.6069 7.6069 7.8776 7.8776 8.1653 8.1653 9.2508 9.2508 9.3590 9.3590 k = 0.5000 0.2268 0.2916 ( 4568 PWs) bands (ev): -33.5747 -33.5747 -33.5539 -33.5539 -14.9113 -14.9113 -14.8581 -14.8581 -14.5766 -14.5766 -14.5013 -14.5013 -14.4736 -14.4736 -14.4169 -14.4169 -0.3704 -0.3704 0.9079 0.9079 3.3895 3.3895 3.8566 3.8566 4.6596 4.6596 5.7171 5.7171 5.9055 5.9055 7.6685 7.6685 7.8928 7.8928 8.1056 8.1056 9.2953 9.2953 9.3574 9.3574 k = 0.5000 0.2371 0.2770 ( 4564 PWs) bands (ev): -33.5749 -33.5749 -33.5538 -33.5538 -14.9116 -14.9116 -14.8575 -14.8575 -14.5767 -14.5767 -14.5017 -14.5017 -14.4731 -14.4731 -14.4170 -14.4170 -0.3830 -0.3830 0.9060 0.9060 3.4844 3.4844 3.8731 3.8731 4.5608 4.5608 5.7348 5.7348 5.8682 5.8682 7.7243 7.7243 7.9048 7.9048 8.0527 8.0527 9.3383 9.3383 9.3534 9.3534 k = 0.5000 0.2474 0.2624 ( 4566 PWs) bands (ev): -33.5751 -33.5751 -33.5536 -33.5536 -14.9118 -14.9118 -14.8571 -14.8571 -14.5767 -14.5767 -14.5021 -14.5021 -14.4728 -14.4728 -14.4171 -14.4171 -0.3933 -0.3933 0.9042 0.9042 3.5817 3.5817 3.8863 3.8863 4.4598 4.4598 5.7514 5.7514 5.8382 5.8382 7.7727 7.7727 7.9140 7.9140 8.0079 8.0079 9.3397 9.3397 9.3845 9.3845 k = 0.5000 0.2577 0.2479 ( 4568 PWs) bands (ev): -33.5752 -33.5752 -33.5535 -33.5535 -14.9121 -14.9121 -14.8567 -14.8567 -14.5768 -14.5768 -14.5023 -14.5023 -14.4725 -14.4725 -14.4171 -14.4171 -0.4013 -0.4013 0.9025 0.9025 3.6801 3.6801 3.8964 3.8964 4.3580 4.3580 5.7656 5.7656 5.8152 5.8152 7.8121 7.8121 7.9206 7.9206 7.9723 7.9723 9.3273 9.3273 9.4215 9.4215 k = 0.5000 0.2681 0.2333 ( 4574 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9122 -14.9122 -14.8564 -14.8564 -14.5768 -14.5768 -14.5025 -14.5025 -14.4724 -14.4724 -14.4172 -14.4172 -0.4070 -0.4070 0.9012 0.9012 3.7771 3.7771 3.9034 3.9034 4.2585 4.2585 5.7765 5.7765 5.7992 5.7992 7.8407 7.8407 7.9250 7.9250 7.9473 7.9473 9.3149 9.3149 9.4503 9.4503 k = 0.5000 0.2784 0.2187 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8563 -14.8563 -14.5769 -14.5769 -14.5027 -14.5027 -14.4723 -14.4723 -14.4172 -14.4172 -0.4105 -0.4105 0.9004 0.9004 3.8644 3.8644 3.9077 3.9077 4.1694 4.1694 5.7828 5.7828 5.7902 5.7902 7.8571 7.8571 7.9268 7.9268 7.9341 7.9341 9.3060 9.3060 9.4671 9.4671 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8562 -14.8562 -14.5769 -14.5769 -14.5027 -14.5027 -14.4722 -14.4722 -14.4172 -14.4172 -0.4116 -0.4116 0.9002 0.9002 3.9066 3.9066 3.9114 3.9114 4.1243 4.1243 5.7836 5.7836 5.7885 5.7885 7.8622 7.8622 7.9260 7.9260 7.9315 7.9315 9.3027 9.3027 9.4708 9.4709 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8562 -14.8562 -14.5769 -14.5769 -14.5027 -14.5027 -14.4722 -14.4722 -14.4172 -14.4172 -0.4116 -0.4116 0.9002 0.9002 3.9066 3.9066 3.9114 3.9114 4.1243 4.1243 5.7836 5.7836 5.7885 5.7885 7.8622 7.8622 7.9260 7.9260 7.9315 7.9315 9.3027 9.3027 9.4708 9.4709 k = 0.4948 0.2857 0.2211 ( 4584 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9124 -14.9124 -14.8563 -14.8563 -14.5769 -14.5769 -14.5027 -14.5027 -14.4723 -14.4723 -14.4172 -14.4172 -0.4104 -0.4104 0.9004 0.9004 3.8636 3.8636 3.9077 3.9077 4.1702 4.1702 5.7827 5.7827 5.7902 5.7902 7.8570 7.8570 7.9268 7.9268 7.9341 7.9341 9.3060 9.3060 9.4671 9.4671 k = 0.4896 0.2827 0.2381 ( 4570 PWs) bands (ev): -33.5753 -33.5753 -33.5534 -33.5534 -14.9122 -14.9122 -14.8564 -14.8564 -14.5768 -14.5768 -14.5025 -14.5025 -14.4723 -14.4723 -14.4172 -14.4172 -0.4069 -0.4069 0.9013 0.9013 3.7751 3.7751 3.9034 3.9034 4.2605 4.2605 5.7764 5.7764 5.7993 5.7993 7.8402 7.8402 7.9250 7.9250 7.9477 7.9477 9.3150 9.3150 9.4506 9.4506 k = 0.4844 0.2797 0.2552 ( 4569 PWs) bands (ev): -33.5752 -33.5752 -33.5535 -33.5535 -14.9120 -14.9120 -14.8567 -14.8567 -14.5768 -14.5768 -14.5023 -14.5023 -14.4725 -14.4725 -14.4171 -14.4171 -0.4011 -0.4011 0.9026 0.9026 3.6769 3.6769 3.8965 3.8965 4.3609 4.3609 5.7658 5.7658 5.8153 5.8153 7.8107 7.8107 7.9210 7.9210 7.9731 7.9731 9.3251 9.3251 9.4259 9.4259 k = 0.4792 0.2766 0.2722 ( 4572 PWs) bands (ev): -33.5750 -33.5750 -33.5536 -33.5536 -14.9118 -14.9118 -14.8571 -14.8571 -14.5767 -14.5767 -14.5021 -14.5021 -14.4728 -14.4728 -14.4171 -14.4171 -0.3929 -0.3929 0.9042 0.9042 3.5771 3.5771 3.8871 3.8871 4.4629 4.4629 5.7529 5.7529 5.8375 5.8375 7.7697 7.7697 7.9152 7.9152 8.0094 8.0094 9.3219 9.3219 9.4097 9.4097 k = 0.4740 0.2736 0.2892 ( 4566 PWs) bands (ev): -33.5749 -33.5749 -33.5538 -33.5538 -14.9116 -14.9116 -14.8576 -14.8576 -14.5767 -14.5767 -14.5017 -14.5017 -14.4732 -14.4732 -14.4170 -14.4170 -0.3824 -0.3824 0.9061 0.9061 3.4782 3.4782 3.8755 3.8755 4.5629 4.5629 5.7395 5.7395 5.8657 5.8657 7.7187 7.7187 7.9080 7.9080 8.0551 8.0551 9.2892 9.2892 9.4193 9.4193 k = 0.4688 0.2706 0.3062 ( 4569 PWs) bands (ev): -33.5747 -33.5747 -33.5540 -33.5540 -14.9113 -14.9113 -14.8582 -14.8582 -14.5766 -14.5766 -14.5013 -14.5013 -14.4736 -14.4736 -14.4169 -14.4169 -0.3696 -0.3696 0.9080 0.9080 3.3814 3.3814 3.8618 3.8618 4.6579 4.6579 5.7286 5.7286 5.8995 5.8995 7.6592 7.6592 7.8995 7.8995 8.1090 8.1090 9.2388 9.2388 9.4439 9.4439 k = 0.4635 0.2676 0.3232 ( 4565 PWs) bands (ev): -33.5745 -33.5745 -33.5542 -33.5542 -14.9108 -14.9108 -14.8588 -14.8588 -14.5765 -14.5765 -14.5008 -14.5008 -14.4740 -14.4740 -14.4168 -14.4168 -0.3544 -0.3544 0.9096 0.9096 3.2874 3.2874 3.8464 3.8464 4.7449 4.7449 5.7233 5.7233 5.9387 5.9387 7.5926 7.5926 7.8899 7.8899 8.1698 8.1698 9.1817 9.1817 9.4731 9.4731 k = 0.4583 0.2646 0.3402 ( 4574 PWs) bands (ev): -33.5742 -33.5742 -33.5544 -33.5544 -14.9104 -14.9104 -14.8596 -14.8596 -14.5764 -14.5764 -14.5004 -14.5004 -14.4745 -14.4745 -14.4168 -14.4168 -0.3371 -0.3371 0.9106 0.9106 3.1970 3.1970 3.8295 3.8295 4.8201 4.8201 5.7278 5.7278 5.9828 5.9828 7.5202 7.5202 7.8793 7.8793 8.2363 8.2363 9.1223 9.1223 9.5030 9.5030 k = 0.4531 0.2616 0.3572 ( 4574 PWs) bands (ev): -33.5739 -33.5739 -33.5547 -33.5547 -14.9099 -14.9099 -14.8605 -14.8605 -14.5762 -14.5762 -14.4999 -14.4999 -14.4750 -14.4750 -14.4167 -14.4167 -0.3174 -0.3174 0.9107 0.9107 3.1106 3.1106 3.8115 3.8115 4.8800 4.8800 5.7460 5.7460 6.0315 6.0315 7.4429 7.4429 7.8680 7.8680 8.3069 8.3069 9.0632 9.0632 9.5314 9.5314 k = 0.4479 0.2586 0.3742 ( 4568 PWs) bands (ev): -33.5736 -33.5736 -33.5550 -33.5550 -14.9094 -14.9094 -14.8614 -14.8614 -14.5761 -14.5761 -14.4994 -14.4994 -14.4754 -14.4754 -14.4166 -14.4166 -0.2956 -0.2956 0.9094 0.9094 3.0289 3.0289 3.7927 3.7927 4.9216 4.9216 5.7812 5.7812 6.0845 6.0845 7.3621 7.3621 7.8562 7.8562 8.3798 8.3798 9.0067 9.0067 9.5569 9.5569 k = 0.4427 0.2556 0.3912 ( 4572 PWs) bands (ev): -33.5733 -33.5733 -33.5554 -33.5554 -14.9088 -14.9088 -14.8624 -14.8624 -14.5759 -14.5759 -14.4991 -14.4991 -14.4758 -14.4758 -14.4165 -14.4165 -0.2715 -0.2715 0.9064 0.9064 2.9524 2.9524 3.7733 3.7733 4.9445 4.9445 5.8338 5.8338 6.1413 6.1413 7.2785 7.2785 7.8440 7.8440 8.4524 8.4524 8.9555 8.9555 9.5782 9.5782 k = 0.4375 0.2526 0.4082 ( 4569 PWs) bands (ev): -33.5729 -33.5729 -33.5558 -33.5558 -14.9081 -14.9081 -14.8635 -14.8635 -14.5757 -14.5757 -14.4988 -14.4988 -14.4761 -14.4761 -14.4164 -14.4164 -0.2453 -0.2453 0.9010 0.9010 2.8816 2.8816 3.7536 3.7536 4.9506 4.9506 5.9019 5.9019 6.2017 6.2017 7.1934 7.1934 7.8316 7.8316 8.5200 8.5200 8.9140 8.9140 9.5947 9.5947 k = 0.4323 0.2496 0.4253 ( 4571 PWs) bands (ev): -33.5725 -33.5725 -33.5562 -33.5562 -14.9074 -14.9074 -14.8647 -14.8647 -14.5755 -14.5755 -14.4986 -14.4986 -14.4762 -14.4762 -14.4164 -14.4164 -0.2171 -0.2171 0.8929 0.8929 2.8173 2.8173 3.7338 3.7338 4.9433 4.9433 5.9815 5.9815 6.2651 6.2651 7.1081 7.1081 7.8194 7.8194 8.5741 8.5741 8.8903 8.8903 9.6061 9.6061 k = 0.4271 0.2466 0.4423 ( 4575 PWs) bands (ev): -33.5721 -33.5721 -33.5566 -33.5566 -14.9066 -14.9066 -14.8659 -14.8659 -14.5752 -14.5752 -14.4986 -14.4986 -14.4762 -14.4762 -14.4164 -14.4164 -0.1868 -0.1868 0.8815 0.8815 2.7599 2.7599 3.7142 3.7142 4.9264 4.9264 6.0677 6.0677 6.3312 6.3312 7.0242 7.0242 7.8074 7.8074 8.6024 8.6024 8.8962 8.8962 9.6125 9.6125 k = 0.4219 0.2436 0.4593 ( 4569 PWs) bands (ev): -33.5716 -33.5716 -33.5570 -33.5570 -14.9058 -14.9058 -14.8671 -14.8671 -14.5749 -14.5749 -14.4988 -14.4988 -14.4760 -14.4760 -14.4164 -14.4164 -0.1547 -0.1547 0.8665 0.8665 2.7099 2.7099 3.6949 3.6949 4.9029 4.9029 6.1549 6.1549 6.3996 6.3996 6.9447 6.9447 7.7959 7.7959 8.6012 8.6012 8.9345 8.9345 9.6148 9.6148 k = 0.4167 0.2406 0.4763 ( 4578 PWs) bands (ev): -33.5711 -33.5711 -33.5575 -33.5575 -14.9049 -14.9049 -14.8684 -14.8684 -14.5746 -14.5746 -14.4992 -14.4992 -14.4757 -14.4757 -14.4164 -14.4164 -0.1208 -0.1208 0.8475 0.8475 2.6677 2.6677 3.6762 3.6762 4.8754 4.8754 6.2360 6.2360 6.4697 6.4697 6.8744 6.8744 7.7853 7.7853 8.5817 8.5817 8.9930 8.9930 9.6142 9.6142 k = 0.4115 0.2376 0.4933 ( 4570 PWs) bands (ev): -33.5707 -33.5707 -33.5580 -33.5580 -14.9040 -14.9040 -14.8697 -14.8697 -14.5742 -14.5742 -14.4998 -14.4998 -14.4751 -14.4751 -14.4165 -14.4165 -0.0853 -0.0853 0.8244 0.8244 2.6337 2.6337 3.6582 3.6582 4.8458 4.8458 6.2996 6.2996 6.5412 6.5412 6.8227 6.8227 7.7758 7.7758 8.5555 8.5555 9.0589 9.0589 9.6127 9.6127 k = 0.4062 0.2345 0.5103 ( 4572 PWs) bands (ev): -33.5702 -33.5702 -33.5585 -33.5585 -14.9030 -14.9030 -14.8710 -14.8710 -14.5739 -14.5739 -14.5006 -14.5006 -14.4744 -14.4744 -14.4166 -14.4166 -0.0485 -0.0485 0.7972 0.7972 2.6079 2.6079 3.6410 3.6410 4.8153 4.8153 6.3301 6.3301 6.6132 6.6132 6.8037 6.8037 7.7680 7.7680 8.5291 8.5291 9.1237 9.1237 9.6127 9.6127 k = 0.4010 0.2315 0.5273 ( 4572 PWs) bands (ev): -33.5697 -33.5697 -33.5590 -33.5590 -14.9021 -14.9021 -14.8723 -14.8723 -14.5735 -14.5735 -14.5015 -14.5015 -14.4734 -14.4734 -14.4167 -14.4167 -0.0108 -0.0108 0.7664 0.7664 2.5905 2.5905 3.6248 3.6248 4.7851 4.7851 6.3176 6.3176 6.6851 6.6851 6.8258 6.8258 7.7623 7.7623 8.5059 8.5059 9.1820 9.1820 9.6172 9.6172 k = 0.3958 0.2285 0.5443 ( 4574 PWs) bands (ev): -33.5692 -33.5692 -33.5595 -33.5595 -14.9012 -14.9012 -14.8736 -14.8736 -14.5730 -14.5730 -14.5026 -14.5026 -14.4724 -14.4724 -14.4169 -14.4169 0.0274 0.0274 0.7325 0.7325 2.5811 2.5811 3.6096 3.6096 4.7558 4.7558 6.2703 6.2703 6.7560 6.7560 6.8793 6.8793 7.7594 7.7594 8.4882 8.4882 9.2292 9.2292 9.6290 9.6290 k = 0.3906 0.2255 0.5613 ( 4572 PWs) bands (ev): -33.5687 -33.5687 -33.5599 -33.5599 -14.9002 -14.9002 -14.8748 -14.8748 -14.5726 -14.5726 -14.5039 -14.5039 -14.4712 -14.4712 -14.4171 -14.4171 0.0650 0.0650 0.6966 0.6966 2.5795 2.5795 3.5956 3.5956 4.7280 4.7280 6.2034 6.2034 6.8247 6.8247 6.9475 6.9475 7.7601 7.7601 8.4776 8.4776 9.2627 9.2627 9.6500 9.6500 k = 0.3854 0.2225 0.5784 ( 4572 PWs) bands (ev): -33.5683 -33.5683 -33.5604 -33.5604 -14.8994 -14.8994 -14.8759 -14.8759 -14.5721 -14.5721 -14.5053 -14.5053 -14.4699 -14.4699 -14.4173 -14.4173 0.1007 0.1007 0.6607 0.6607 2.5853 2.5853 3.5829 3.5829 4.7020 4.7020 6.1267 6.1267 6.8899 6.8899 7.0188 7.0188 7.7656 7.7656 8.4758 8.4758 9.2825 9.2825 9.6785 9.6786 k = 0.3802 0.2195 0.5954 ( 4574 PWs) bands (ev): -33.5679 -33.5679 -33.5608 -33.5608 -14.8986 -14.8986 -14.8769 -14.8769 -14.5715 -14.5715 -14.5067 -14.5067 -14.4686 -14.4686 -14.4176 -14.4176 0.1323 0.1323 0.6272 0.6272 2.5979 2.5979 3.5716 3.5716 4.6783 4.6783 6.0457 6.0457 6.9500 6.9500 7.0864 7.0864 7.7770 7.7770 8.4838 8.4838 9.2908 9.2908 9.6636 9.6636 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5616 3.5616 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -33.5676 -33.5676 -33.5611 -33.5611 -14.8980 -14.8980 -14.8777 -14.8777 -14.5710 -14.5710 -14.5083 -14.5083 -14.4672 -14.4672 -14.4180 -14.4180 0.1562 0.1562 0.6003 0.6003 2.6168 2.6168 3.5617 3.5617 4.6571 4.6571 5.9630 5.9630 7.0033 7.0033 7.1464 7.1464 7.7956 7.7956 8.5026 8.5026 9.2911 9.2911 9.6403 9.6403 k = 0.6161-0.0876 0.4082 ( 4578 PWs) bands (ev): -33.5671 -33.5671 -33.5615 -33.5615 -14.8971 -14.8971 -14.8787 -14.8787 -14.5700 -14.5700 -14.5111 -14.5111 -14.4647 -14.4647 -14.4186 -14.4186 0.1864 0.1864 0.5638 0.5638 2.6580 2.6580 3.5465 3.5465 4.6236 4.6236 5.8205 5.8205 7.0890 7.0890 7.2426 7.2426 7.8340 7.8340 8.5420 8.5420 9.2868 9.2868 9.5972 9.5972 k = 0.6071-0.1031 0.4082 ( 4568 PWs) bands (ev): -33.5667 -33.5667 -33.5619 -33.5619 -14.8962 -14.8962 -14.8797 -14.8797 -14.5688 -14.5688 -14.5138 -14.5138 -14.4622 -14.4622 -14.4193 -14.4193 0.2131 0.2131 0.5300 0.5300 2.7063 2.7063 3.5324 3.5324 4.5918 4.5918 5.6778 5.6778 7.1764 7.1764 7.3419 7.3419 7.8715 7.8715 8.5773 8.5773 9.2833 9.2833 9.5558 9.5558 k = 0.5982-0.1186 0.4082 ( 4568 PWs) bands (ev): -33.5664 -33.5664 -33.5623 -33.5623 -14.8954 -14.8954 -14.8807 -14.8807 -14.5675 -14.5675 -14.5167 -14.5167 -14.4597 -14.4597 -14.4201 -14.4201 0.2364 0.2364 0.4989 0.4989 2.7613 2.7613 3.5196 3.5196 4.5619 4.5619 5.5357 5.5357 7.2654 7.2654 7.4440 7.4440 7.9080 7.9080 8.6078 8.6078 9.2805 9.2805 9.5160 9.5160 k = 0.5893-0.1340 0.4082 ( 4588 PWs) bands (ev): -33.5660 -33.5660 -33.5626 -33.5626 -14.8947 -14.8947 -14.8816 -14.8816 -14.5662 -14.5662 -14.5195 -14.5195 -14.4573 -14.4573 -14.4211 -14.4211 0.2566 0.2566 0.4705 0.4705 2.8226 2.8226 3.5079 3.5079 4.5340 4.5340 5.3952 5.3952 7.3560 7.3560 7.5489 7.5489 7.9433 7.9433 8.6337 8.6337 9.2782 9.2782 9.4781 9.4781 k = 0.5804-0.1495 0.4082 ( 4596 PWs) bands (ev): -33.5657 -33.5657 -33.5630 -33.5630 -14.8939 -14.8939 -14.8824 -14.8824 -14.5647 -14.5647 -14.5224 -14.5224 -14.4549 -14.4549 -14.4221 -14.4221 0.2739 0.2739 0.4447 0.4447 2.8894 2.8894 3.4973 3.4973 4.5083 4.5083 5.2568 5.2568 7.4479 7.4479 7.6564 7.6564 7.9770 7.9770 8.6551 8.6551 9.2761 9.2761 9.4422 9.4422 k = 0.5714-0.1650 0.4082 ( 4600 PWs) bands (ev): -33.5654 -33.5654 -33.5632 -33.5632 -14.8932 -14.8932 -14.8832 -14.8832 -14.5631 -14.5631 -14.5252 -14.5252 -14.4525 -14.4525 -14.4233 -14.4233 0.2884 0.2884 0.4217 0.4217 2.9611 2.9611 3.4878 3.4878 4.4850 4.4850 5.1215 5.1215 7.5408 7.5408 7.7666 7.7666 8.0088 8.0088 8.6724 8.6724 9.2743 9.2743 9.4087 9.4088 k = 0.5625-0.1804 0.4082 ( 4596 PWs) bands (ev): -33.5652 -33.5652 -33.5635 -33.5635 -14.8925 -14.8925 -14.8839 -14.8839 -14.5614 -14.5614 -14.5280 -14.5280 -14.4501 -14.4501 -14.4245 -14.4245 0.3005 0.3005 0.4014 0.4014 3.0365 3.0365 3.4795 3.4795 4.4643 4.4643 4.9903 4.9903 7.6345 7.6345 7.8791 7.8791 8.0384 8.0384 8.6863 8.6863 9.2725 9.2725 9.3211 9.3211 k = 0.5536-0.1959 0.4082 ( 4596 PWs) bands (ev): -33.5650 -33.5650 -33.5637 -33.5637 -14.8919 -14.8919 -14.8846 -14.8846 -14.5596 -14.5596 -14.5308 -14.5308 -14.4478 -14.4478 -14.4258 -14.4258 0.3105 0.3105 0.3837 0.3837 3.1143 3.1143 3.4723 3.4723 4.4460 4.4460 4.8644 4.8644 7.7283 7.7283 7.9939 7.9939 8.0654 8.0654 8.6970 8.6970 9.2052 9.2052 9.2710 9.2710 k = 0.5446-0.2114 0.4082 ( 4584 PWs) bands (ev): -33.5648 -33.5648 -33.5639 -33.5639 -14.8912 -14.8912 -14.8853 -14.8853 -14.5576 -14.5576 -14.5336 -14.5336 -14.4456 -14.4456 -14.4271 -14.4271 0.3184 0.3184 0.3688 0.3688 3.1927 3.1927 3.4663 3.4663 4.4305 4.4305 4.7455 4.7455 7.8214 7.8214 8.0890 8.0890 8.1112 8.1112 8.7053 8.7053 9.0935 9.0935 9.2695 9.2695 k = 0.5357-0.2268 0.4082 ( 4592 PWs) bands (ev): -33.5646 -33.5646 -33.5641 -33.5641 -14.8906 -14.8906 -14.8859 -14.8859 -14.5556 -14.5556 -14.5363 -14.5363 -14.4434 -14.4434 -14.4287 -14.4287 0.3246 0.3246 0.3566 0.3566 3.2689 3.2689 3.4613 3.4613 4.4177 4.4177 4.6363 4.6363 7.9121 7.9121 8.1095 8.1095 8.2300 8.2300 8.7114 8.7114 8.9874 8.9874 9.2242 9.2242 k = 0.5268-0.2423 0.4082 ( 4580 PWs) bands (ev): -33.5645 -33.5645 -33.5642 -33.5642 -14.8900 -14.8900 -14.8865 -14.8865 -14.5534 -14.5534 -14.5389 -14.5389 -14.4413 -14.4413 -14.4302 -14.4302 0.3292 0.3292 0.3471 0.3471 3.3392 3.3392 3.4574 3.4574 4.4077 4.4077 4.5405 4.5405 7.9976 7.9976 8.1260 8.1260 8.3509 8.3509 8.7157 8.7157 8.8900 8.8900 9.1000 9.1000 k = 0.5179-0.2577 0.4082 ( 4576 PWs) bands (ev): -33.5644 -33.5644 -33.5643 -33.5643 -14.8894 -14.8894 -14.8871 -14.8871 -14.5512 -14.5512 -14.5415 -14.5415 -14.4393 -14.4393 -14.4318 -14.4318 0.3324 0.3324 0.3403 0.3403 3.3980 3.3980 3.4547 3.4547 4.4005 4.4005 4.4636 4.4636 8.0725 8.0725 8.1380 8.1380 8.4735 8.4735 8.7187 8.7187 8.8065 8.8065 8.9745 8.9745 k = 0.5089-0.2732 0.4082 ( 4568 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8888 -14.8888 -14.8876 -14.8876 -14.5489 -14.5489 -14.5440 -14.5440 -14.4373 -14.4373 -14.4336 -14.4336 0.3343 0.3343 0.3362 0.3362 3.4381 3.4381 3.4530 3.4530 4.3962 4.3962 4.4127 4.4127 8.1271 8.1271 8.1454 8.1454 8.5973 8.5973 8.7204 8.7204 8.7468 8.7468 8.8485 8.8485 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -33.5643 -33.5643 -33.5643 -33.5643 -14.8882 -14.8882 -14.8882 -14.8882 -14.5465 -14.5465 -14.5465 -14.5465 -14.4354 -14.4354 -14.4354 -14.4354 0.3349 0.3349 0.3349 0.3349 3.4525 3.4525 3.4525 3.4525 4.3947 4.3947 4.3947 4.3947 8.1478 8.1478 8.1478 8.1478 8.7182 8.7182 8.7182 8.7182 8.7270 8.7270 8.7270 8.7270 Writing output data file CaAl2.save init_run : 0.27s CPU 0.40s WALL ( 1 calls) electrons : 222.78s CPU 225.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 222.77s CPU 225.69s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 264 calls) cegterg : 209.34s CPU 211.89s WALL ( 818 calls) Called by sum_band: Called by *egterg: h_psi : 117.54s CPU 119.64s WALL ( 15179 calls) s_psi : 9.14s CPU 9.55s WALL ( 15179 calls) g_psi : 0.26s CPU 0.31s WALL ( 14097 calls) cdiaghg : 72.03s CPU 72.35s WALL ( 14361 calls) cegterg:over : 6.65s CPU 6.38s WALL ( 14097 calls) cegterg:upda : 7.25s CPU 7.14s WALL ( 14097 calls) cegterg:last : 2.91s CPU 2.98s WALL ( 1938 calls) cdiaghg:chol : 4.15s CPU 4.07s WALL ( 14361 calls) cdiaghg:inve : 2.04s CPU 2.24s WALL ( 14361 calls) cdiaghg:para : 4.15s CPU 4.10s WALL ( 28722 calls) Called by h_psi: h_psi:vloc : 96.90s CPU 99.11s WALL ( 15179 calls) h_psi:vnl : 20.33s CPU 20.27s WALL ( 15179 calls) add_vuspsi : 11.33s CPU 11.23s WALL ( 15179 calls) General routines calbec : 8.96s CPU 9.00s WALL ( 15179 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 90.06s CPU 92.36s WALL ( 889820 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.17s WALL ( 528 calls) Parallel routines fft_scatter : 29.60s CPU 30.85s WALL ( 889843 calls) PWSCF : 3m53.82s CPU 4m 4.12s WALL This run was terminated on: 18:31:44 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=