Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:56 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: ./Cu2Se.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 26 20 6 549 374 61 Max 27 21 7 555 384 63 Sum 955 745 223 19891 13635 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.7007 a.u. unit-cell volume = 322.9107 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.700740 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027322 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027322 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027322 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027322 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027322 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027322 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027322 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027322 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027322 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027322 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027322 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027322 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027322 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027322 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027322 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027322 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027322 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027322 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027322 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027322 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027322 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027322 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027322 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027322 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027322 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027322 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027322 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027322 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027322 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027322 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027322 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027322 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027322 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027322 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027322 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027322 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027322 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027322 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027322 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027322 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027322 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027322 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027322 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027322 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027322 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027322 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027322 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027322 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027322 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027322 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027322 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027322 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027322 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027322 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027322 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027322 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027322 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027322 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027322 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027322 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027322 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027322 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027322 k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027322 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027322 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027322 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027322 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027322 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027322 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027322 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027322 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027322 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027322 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027322 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027322 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027322 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027322 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027322 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027322 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027322 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027322 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027322 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027322 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027322 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027322 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027322 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027322 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027322 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027322 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027322 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027322 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027322 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027322 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027322 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027322 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027322 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027322 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027322 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027322 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027322 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027322 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027322 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027322 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027322 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027322 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027322 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027322 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027322 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027322 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027322 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027322 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027322 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027322 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027322 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027322 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027322 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027322 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027322 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027322 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027322 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027322 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027322 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027322 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027322 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027322 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027322 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027322 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027322 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027322 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027322 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027322 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027322 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027322 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027322 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027322 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027322 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027322 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027322 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027322 k( 168) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027322 k( 169) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027322 k( 170) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027322 k( 171) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027322 k( 172) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027322 k( 173) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027322 k( 174) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027322 k( 175) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027322 k( 176) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027322 k( 177) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027322 k( 178) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027322 k( 179) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027322 k( 180) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027322 k( 181) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027322 k( 182) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027322 k( 183) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027322 k( 184) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027322 k( 185) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027322 k( 186) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027322 k( 187) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027322 k( 188) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027322 k( 189) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027322 k( 190) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027322 k( 191) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027322 k( 192) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027322 k( 193) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027322 k( 194) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027322 k( 195) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027322 k( 196) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027322 k( 197) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027322 k( 198) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027322 k( 199) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027322 k( 200) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027322 k( 201) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027322 k( 202) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027322 k( 203) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027322 k( 204) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027322 k( 205) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027322 k( 206) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027322 k( 207) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027322 k( 208) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027322 k( 209) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027322 k( 210) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027322 k( 211) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027322 k( 212) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027322 k( 213) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027322 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 216) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027322 k( 217) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027322 k( 218) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027322 k( 219) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027322 k( 220) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027322 k( 221) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027322 k( 222) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027322 k( 223) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027322 k( 224) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027322 k( 225) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027322 k( 226) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027322 k( 227) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027322 k( 228) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027322 k( 229) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027322 k( 230) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027322 k( 231) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027322 k( 232) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027322 k( 233) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027322 k( 234) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027322 k( 235) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027322 k( 236) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027322 k( 237) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027322 k( 238) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027322 k( 239) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027322 k( 240) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027322 k( 241) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027322 k( 242) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027322 k( 243) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027322 k( 244) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027322 k( 245) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027322 k( 246) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027322 k( 247) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027322 k( 248) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027322 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 251) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027322 k( 252) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027322 k( 253) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027322 k( 254) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027322 k( 255) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027322 k( 256) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027322 k( 257) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027322 k( 258) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027322 k( 259) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027322 k( 260) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027322 k( 261) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027322 k( 262) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027322 k( 263) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027322 k( 264) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027322 k( 265) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027322 k( 266) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027322 k( 267) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027322 k( 268) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027322 k( 269) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027322 k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 271) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027322 k( 272) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027322 k( 273) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027322 k( 274) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027322 k( 275) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027322 k( 276) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027322 k( 277) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027322 k( 278) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027322 k( 279) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027322 k( 280) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027322 k( 281) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027322 k( 282) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027322 k( 283) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027322 k( 284) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027322 k( 285) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027322 k( 286) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027322 k( 287) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027322 k( 288) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027322 k( 289) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027322 k( 290) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027322 k( 291) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027322 k( 292) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027322 k( 293) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027322 k( 294) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027322 k( 295) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027322 k( 296) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027322 k( 297) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027322 k( 298) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027322 k( 299) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027322 k( 300) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027322 k( 301) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027322 k( 302) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027322 k( 303) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027322 k( 304) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027322 k( 305) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027322 k( 306) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027322 k( 307) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027322 k( 308) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027322 k( 309) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 312) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027322 k( 313) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027322 k( 314) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027322 k( 315) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027322 k( 316) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027322 k( 317) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027322 k( 318) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027322 k( 319) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027322 k( 320) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027322 k( 321) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027322 k( 322) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027322 k( 323) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027322 k( 324) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027322 k( 325) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027322 k( 326) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027322 k( 327) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027322 k( 328) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027322 k( 329) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027322 k( 330) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027322 k( 331) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027322 k( 332) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027322 k( 333) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027322 k( 334) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027322 k( 335) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027322 k( 336) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027322 k( 337) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027322 k( 338) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027322 k( 339) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027322 k( 340) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027322 k( 341) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027322 k( 342) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027322 k( 343) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027322 k( 344) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027322 k( 345) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 346) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 347) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027322 k( 348) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027322 k( 349) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027322 k( 350) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027322 k( 351) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027322 k( 352) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027322 k( 353) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027322 k( 354) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027322 k( 355) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027322 k( 356) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027322 k( 357) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027322 k( 358) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027322 k( 359) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027322 k( 360) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027322 k( 361) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027322 k( 362) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027322 k( 363) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027322 k( 364) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027322 k( 365) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027322 k( 366) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0027322 k( 3) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0027322 k( 5) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0000000 0.0545455), wk = 0.0027322 k( 8) = ( 0.0636364 0.0000000 0.0636364), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0027322 k( 10) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0027322 k( 12) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0000000 0.1090909), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0000000 0.1181818), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0000000 0.1272727), wk = 0.0027322 k( 16) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0027322 k( 18) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0027322 k( 19) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0000000 0.1727273), wk = 0.0027322 k( 21) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0027322 k( 22) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0027322 k( 23) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0027322 k( 24) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0027322 k( 25) = ( 0.2181818 -0.0000000 0.2181818), wk = 0.0027322 k( 26) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0027322 k( 27) = ( 0.2363636 -0.0000000 0.2363636), wk = 0.0027322 k( 28) = ( 0.2454545 -0.0000000 0.2454546), wk = 0.0027322 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027322 k( 30) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0027322 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027322 k( 32) = ( 0.2818182 -0.0000000 0.2818182), wk = 0.0027322 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027322 k( 34) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0027322 k( 35) = ( 0.3090909 -0.0000000 0.3090909), wk = 0.0027322 k( 36) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0027322 k( 37) = ( 0.3272727 -0.0000000 0.3272727), wk = 0.0027322 k( 38) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0027322 k( 39) = ( 0.3454546 -0.0000000 0.3454546), wk = 0.0027322 k( 40) = ( 0.3545454 -0.0000000 0.3545455), wk = 0.0027322 k( 41) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0027322 k( 42) = ( 0.3727273 -0.0000000 0.3727273), wk = 0.0027322 k( 43) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0027322 k( 44) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0027322 k( 45) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0027322 k( 46) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0027322 k( 47) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0027322 k( 48) = ( 0.4272727 -0.0000000 0.4272727), wk = 0.0027322 k( 49) = ( 0.4363636 -0.0000000 0.4363636), wk = 0.0027322 k( 50) = ( 0.4454546 -0.0000000 0.4454546), wk = 0.0027322 k( 51) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0027322 k( 52) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0027322 k( 53) = ( 0.4727273 -0.0000000 0.4727273), wk = 0.0027322 k( 54) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0027322 k( 55) = ( 0.4909091 -0.0000000 0.4909091), wk = 0.0027322 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027322 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027322 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027322 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027322 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027322 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027322 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027322 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027322 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027322 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027322 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027322 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027322 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027322 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027322 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027322 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027322 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027322 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027322 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027322 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027322 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027322 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027322 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027322 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027322 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027322 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027322 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027322 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027322 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027322 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027322 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027322 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027322 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027322 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027322 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027322 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027322 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027322 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027322 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027322 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027322 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027322 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027322 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027322 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027322 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027322 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027322 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027322 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027322 k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027322 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027322 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027322 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027322 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027322 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027322 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027322 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027322 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027322 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027322 k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027322 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027322 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027322 k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027322 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027322 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027322 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027322 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027322 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027322 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027322 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027322 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027322 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027322 k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027322 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027322 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027322 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027322 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027322 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027322 k( 139) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027322 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027322 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027322 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027322 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027322 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027322 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027322 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027322 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027322 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027322 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027322 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027322 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027322 k( 152) = ( 0.0840517 0.0840517 0.1681035), wk = 0.0027322 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027322 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027322 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027322 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027322 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027322 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027322 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027322 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027322 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027322 k( 162) = ( 0.0193965 0.0193966 0.0387931), wk = 0.0027322 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027322 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027322 k( 168) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027322 k( 169) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027322 k( 170) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027322 k( 171) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027322 k( 172) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027322 k( 173) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027322 k( 174) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027322 k( 175) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027322 k( 176) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027322 k( 177) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027322 k( 178) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027322 k( 179) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027322 k( 180) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027322 k( 181) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027322 k( 182) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027322 k( 183) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027322 k( 184) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027322 k( 185) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027322 k( 186) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027322 k( 187) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027322 k( 188) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027322 k( 189) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027322 k( 190) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027322 k( 191) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027322 k( 192) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027322 k( 193) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027322 k( 194) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027322 k( 195) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027322 k( 196) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027322 k( 197) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027322 k( 198) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027322 k( 199) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027322 k( 200) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027322 k( 201) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027322 k( 202) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027322 k( 203) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027322 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027322 k( 205) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027322 k( 206) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027322 k( 207) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027322 k( 208) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027322 k( 209) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027322 k( 210) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027322 k( 211) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027322 k( 212) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027322 k( 213) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027322 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 216) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027322 k( 217) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027322 k( 218) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027322 k( 219) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027322 k( 220) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027322 k( 221) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027322 k( 222) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027322 k( 223) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027322 k( 224) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027322 k( 225) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027322 k( 226) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027322 k( 227) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027322 k( 228) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027322 k( 229) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027322 k( 230) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027322 k( 231) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027322 k( 232) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027322 k( 233) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027322 k( 234) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027322 k( 235) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027322 k( 236) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027322 k( 237) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027322 k( 238) = ( 0.5845588 0.3308824 0.5845588), wk = 0.0027322 k( 239) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027322 k( 240) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027322 k( 241) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027322 k( 242) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027322 k( 243) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027322 k( 244) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027322 k( 245) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027322 k( 246) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027322 k( 247) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027322 k( 248) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027322 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 251) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027322 k( 252) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027322 k( 253) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027322 k( 254) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027322 k( 255) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027322 k( 256) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027322 k( 257) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027322 k( 258) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027322 k( 259) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027322 k( 260) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027322 k( 261) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027322 k( 262) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027322 k( 263) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027322 k( 264) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027322 k( 265) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027322 k( 266) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027322 k( 267) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027322 k( 268) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027322 k( 269) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027322 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 271) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 272) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027322 k( 273) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027322 k( 274) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027322 k( 275) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027322 k( 276) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027322 k( 277) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027322 k( 278) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027322 k( 279) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027322 k( 280) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027322 k( 281) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027322 k( 282) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027322 k( 283) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027322 k( 284) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027322 k( 285) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027322 k( 286) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027322 k( 287) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027322 k( 288) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027322 k( 289) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027322 k( 290) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027322 k( 291) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027322 k( 292) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027322 k( 293) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027322 k( 294) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027322 k( 295) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027322 k( 296) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027322 k( 297) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027322 k( 298) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027322 k( 299) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027322 k( 300) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027322 k( 301) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027322 k( 302) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027322 k( 303) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027322 k( 304) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027322 k( 305) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027322 k( 306) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027322 k( 307) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027322 k( 308) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027322 k( 309) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027322 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 312) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027322 k( 313) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027322 k( 314) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027322 k( 315) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027322 k( 316) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027322 k( 317) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027322 k( 318) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027322 k( 319) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027322 k( 320) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027322 k( 321) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027322 k( 322) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027322 k( 323) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027322 k( 324) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027322 k( 325) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027322 k( 326) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027322 k( 327) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027322 k( 328) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027322 k( 329) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027322 k( 330) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027322 k( 331) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027322 k( 332) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027322 k( 333) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027322 k( 334) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027322 k( 335) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027322 k( 336) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027322 k( 337) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027322 k( 338) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027322 k( 339) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027322 k( 340) = ( 0.3933823 0.3933824 0.7132353), wk = 0.0027322 k( 341) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027322 k( 342) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027322 k( 343) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027322 k( 344) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027322 k( 345) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 346) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 347) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027322 k( 348) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027322 k( 349) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027322 k( 350) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027322 k( 351) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027322 k( 352) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027322 k( 353) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027322 k( 354) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027322 k( 355) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027322 k( 356) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027322 k( 357) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027322 k( 358) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027322 k( 359) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027322 k( 360) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027322 k( 361) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027322 k( 362) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027322 k( 363) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027322 k( 364) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027322 k( 365) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027322 k( 366) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 Dense grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13635 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 108, 36) NL pseudopotentials 0.07 Mb ( 54, 82) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 108, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 82, 2, 36) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Cu2Se.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.2 secs Computing kpt #: 18 total cpu time spent up to now is 4.3 secs Computing kpt #: 19 total cpu time spent up to now is 4.4 secs Computing kpt #: 20 total cpu time spent up to now is 4.6 secs Computing kpt #: 21 total cpu time spent up to now is 4.7 secs Computing kpt #: 22 total cpu time spent up to now is 4.8 secs Computing kpt #: 23 total cpu time spent up to now is 4.9 secs Computing kpt #: 24 total cpu time spent up to now is 5.1 secs Computing kpt #: 25 total cpu time spent up to now is 5.2 secs Computing kpt #: 26 total cpu time spent up to now is 5.3 secs Computing kpt #: 27 total cpu time spent up to now is 5.5 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.3 secs Computing kpt #: 33 total cpu time spent up to now is 6.5 secs Computing kpt #: 34 total cpu time spent up to now is 6.6 secs Computing kpt #: 35 total cpu time spent up to now is 6.8 secs Computing kpt #: 36 total cpu time spent up to now is 7.0 secs Computing kpt #: 37 total cpu time spent up to now is 7.2 secs Computing kpt #: 38 total cpu time spent up to now is 7.4 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.8 secs Computing kpt #: 41 total cpu time spent up to now is 8.0 secs Computing kpt #: 42 total cpu time spent up to now is 8.2 secs Computing kpt #: 43 total cpu time spent up to now is 8.4 secs Computing kpt #: 44 total cpu time spent up to now is 8.6 secs Computing kpt #: 45 total cpu time spent up to now is 8.8 secs Computing kpt #: 46 total cpu time spent up to now is 9.0 secs Computing kpt #: 47 total cpu time spent up to now is 9.2 secs Computing kpt #: 48 total cpu time spent up to now is 9.4 secs Computing kpt #: 49 total cpu time spent up to now is 9.6 secs Computing kpt #: 50 total cpu time spent up to now is 9.8 secs Computing kpt #: 51 total cpu time spent up to now is 10.0 secs Computing kpt #: 52 total cpu time spent up to now is 10.2 secs Computing kpt #: 53 total cpu time spent up to now is 10.4 secs Computing kpt #: 54 total cpu time spent up to now is 10.7 secs Computing kpt #: 55 total cpu time spent up to now is 10.8 secs Computing kpt #: 56 total cpu time spent up to now is 11.0 secs Computing kpt #: 57 total cpu time spent up to now is 11.2 secs Computing kpt #: 58 total cpu time spent up to 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total cpu time spent up to now is 13.9 secs Computing kpt #: 75 total cpu time spent up to now is 14.0 secs Computing kpt #: 76 total cpu time spent up to now is 14.1 secs Computing kpt #: 77 total cpu time spent up to now is 14.3 secs Computing kpt #: 78 total cpu time spent up to now is 14.4 secs Computing kpt #: 79 total cpu time spent up to now is 14.5 secs Computing kpt #: 80 total cpu time spent up to now is 14.7 secs Computing kpt #: 81 total cpu time spent up to now is 14.8 secs Computing kpt #: 82 total cpu time spent up to now is 14.9 secs Computing kpt #: 83 total cpu time spent up to now is 15.0 secs Computing kpt #: 84 total cpu time spent up to now is 15.2 secs Computing kpt #: 85 total cpu time spent up to now is 15.3 secs Computing kpt #: 86 total cpu time spent up to now is 15.4 secs Computing kpt #: 87 total cpu time spent up to now is 15.5 secs Computing kpt #: 88 total cpu time spent up to now is 15.7 secs Computing kpt #: 89 total cpu time spent up to now is 15.8 secs Computing kpt #: 90 total cpu time spent up to now is 15.9 secs Computing kpt #: 91 total cpu time spent up to now is 16.0 secs Computing kpt #: 92 total cpu time spent up to now is 16.2 secs Computing kpt #: 93 total cpu time spent up to now is 16.3 secs Computing kpt #: 94 total cpu time spent up to now is 16.4 secs Computing kpt #: 95 total cpu time spent up to now is 16.6 secs Computing kpt #: 96 total cpu time spent up to now is 16.7 secs Computing kpt #: 97 total cpu time spent up to now is 16.8 secs Computing kpt #: 98 total cpu time spent up to now is 16.9 secs Computing kpt #: 99 total cpu time spent up to now is 17.1 secs Computing kpt #: 100 total cpu time spent up to now is 17.2 secs Computing kpt #: 101 total cpu time spent up to now is 17.3 secs Computing kpt #: 102 total cpu time spent up to now is 17.5 secs Computing kpt #: 103 total cpu time spent up to now is 17.6 secs Computing kpt #: 104 total cpu time spent up to now is 17.8 secs Computing kpt #: 105 total cpu 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20.3 secs Computing kpt #: 121 total cpu time spent up to now is 20.4 secs Computing kpt #: 122 total cpu time spent up to now is 20.6 secs Computing kpt #: 123 total cpu time spent up to now is 20.9 secs Computing kpt #: 124 total cpu time spent up to now is 21.1 secs Computing kpt #: 125 total cpu time spent up to now is 21.3 secs Computing kpt #: 126 total cpu time spent up to now is 21.4 secs Computing kpt #: 127 total cpu time spent up to now is 21.6 secs Computing kpt #: 128 total cpu time spent up to now is 21.7 secs Computing kpt #: 129 total cpu time spent up to now is 21.8 secs Computing kpt #: 130 total cpu time spent up to now is 21.9 secs Computing kpt #: 131 total cpu time spent up to now is 22.1 secs Computing kpt #: 132 total cpu time spent up to now is 22.2 secs Computing kpt #: 133 total cpu time spent up to now is 22.3 secs Computing kpt #: 134 total cpu time spent up to now is 22.4 secs Computing kpt #: 135 total cpu time spent up to now is 22.6 secs Computing kpt 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spent up to now is 24.5 secs Computing kpt #: 152 total cpu time spent up to now is 24.7 secs Computing kpt #: 153 total cpu time spent up to now is 24.8 secs Computing kpt #: 154 total cpu time spent up to now is 24.9 secs Computing kpt #: 155 total cpu time spent up to now is 25.0 secs Computing kpt #: 156 total cpu time spent up to now is 25.2 secs Computing kpt #: 157 total cpu time spent up to now is 25.3 secs Computing kpt #: 158 total cpu time spent up to now is 25.4 secs Computing kpt #: 159 total cpu time spent up to now is 25.6 secs Computing kpt #: 160 total cpu time spent up to now is 25.7 secs Computing kpt #: 161 total cpu time spent up to now is 25.8 secs Computing kpt #: 162 total cpu time spent up to now is 26.0 secs Computing kpt #: 163 total cpu time spent up to now is 26.1 secs Computing kpt #: 164 total cpu time spent up to now is 26.2 secs Computing kpt #: 165 total cpu time spent up to now is 26.3 secs Computing kpt #: 166 total cpu time spent up to now is 26.4 secs Computing kpt #: 167 total cpu time spent up to now is 26.5 secs Computing kpt #: 168 total cpu time spent up to now is 26.7 secs Computing kpt #: 169 total cpu time spent up to now is 26.8 secs Computing kpt #: 170 total cpu time spent up to now is 26.9 secs Computing kpt #: 171 total cpu time spent up to now is 27.0 secs Computing kpt #: 172 total cpu time spent up to now is 27.2 secs Computing kpt #: 173 total cpu time spent up to now is 27.3 secs Computing kpt #: 174 total cpu time spent up to now is 27.4 secs Computing kpt #: 175 total cpu time spent up to now is 27.6 secs Computing kpt #: 176 total cpu time spent up to now is 27.7 secs Computing kpt #: 177 total cpu time spent up to now is 27.8 secs Computing kpt #: 178 total cpu time spent up to now is 27.9 secs Computing kpt #: 179 total cpu time spent up to now is 28.1 secs Computing kpt #: 180 total cpu time spent up to now is 28.2 secs Computing kpt #: 181 total cpu time spent up to now is 28.3 secs Computing kpt #: 182 total cpu time spent up to now is 28.5 secs Computing kpt #: 183 total cpu time spent up to now is 28.6 secs Computing kpt #: 184 total cpu time spent up to now is 28.7 secs Computing kpt #: 185 total cpu time spent up to now is 28.8 secs Computing kpt #: 186 total cpu time spent up to now is 29.0 secs Computing kpt #: 187 total cpu time spent up to now is 29.1 secs Computing kpt #: 188 total cpu time spent up to now is 29.2 secs Computing kpt #: 189 total cpu time spent up to now is 29.3 secs Computing kpt #: 190 total cpu time spent up to now is 29.5 secs Computing kpt #: 191 total cpu time spent up to now is 29.6 secs Computing kpt #: 192 total cpu time spent up to now is 29.7 secs Computing kpt #: 193 total cpu time spent up to now is 29.8 secs Computing kpt #: 194 total cpu time spent up to now is 30.0 secs Computing kpt #: 195 total cpu time spent up to now is 30.1 secs Computing kpt #: 196 total cpu time spent up to now is 30.2 secs Computing kpt #: 197 total cpu time spent up to now is 30.4 secs Computing kpt #: 198 total cpu time spent up to now is 30.5 secs Computing kpt #: 199 total cpu time spent up to now is 30.6 secs Computing kpt #: 200 total cpu time spent up to now is 30.8 secs Computing kpt #: 201 total cpu time spent up to now is 30.9 secs Computing kpt #: 202 total cpu time spent up to now is 31.0 secs Computing kpt #: 203 total cpu time spent up to now is 31.2 secs Computing kpt #: 204 total cpu time spent up to now is 31.3 secs Computing kpt #: 205 total cpu time spent up to now is 31.4 secs Computing kpt #: 206 total cpu time spent up to now is 31.6 secs Computing kpt #: 207 total cpu time spent up to now is 31.7 secs Computing kpt #: 208 total cpu time spent up to now is 31.8 secs Computing kpt #: 209 total cpu time spent up to now is 32.0 secs Computing kpt #: 210 total cpu time spent up to now is 32.1 secs Computing kpt #: 211 total cpu time spent up to now is 32.3 secs Computing kpt #: 212 total cpu time spent up to now is 32.4 secs Computing kpt #: 213 total cpu time spent up to now is 32.6 secs Computing kpt #: 214 total cpu time spent up to now is 32.7 secs Computing kpt #: 215 total cpu time spent up to now is 32.9 secs Computing kpt #: 216 total cpu time spent up to now is 33.0 secs Computing kpt #: 217 total cpu time spent up to now is 33.2 secs Computing kpt #: 218 total cpu time spent up to now is 33.3 secs Computing kpt #: 219 total cpu time spent up to now is 33.5 secs Computing kpt #: 220 total cpu time spent up to now is 33.6 secs Computing kpt #: 221 total cpu time spent up to now is 33.7 secs Computing kpt #: 222 total cpu time spent up to now is 33.9 secs Computing kpt #: 223 total cpu time spent up to now is 34.0 secs Computing kpt #: 224 total cpu time spent up to now is 34.2 secs Computing kpt #: 225 total cpu time spent up to now is 34.3 secs Computing kpt #: 226 total cpu time spent up to now is 34.4 secs Computing kpt #: 227 total cpu time spent up to now is 34.6 secs Computing kpt #: 228 total cpu time spent up to now is 34.7 secs Computing kpt #: 229 total cpu time spent up to now is 34.8 secs Computing kpt #: 230 total cpu time spent up to now is 34.9 secs Computing kpt #: 231 total cpu time spent up to now is 35.1 secs Computing kpt #: 232 total cpu time spent up to now is 35.2 secs Computing kpt #: 233 total cpu time spent up to now is 35.4 secs Computing kpt #: 234 total cpu time spent up to now is 35.5 secs Computing kpt #: 235 total cpu time spent up to now is 35.7 secs Computing kpt #: 236 total cpu time spent up to now is 35.8 secs Computing kpt #: 237 total cpu time spent up to now is 36.0 secs Computing kpt #: 238 total cpu time spent up to now is 36.1 secs Computing kpt #: 239 total cpu time spent up to now is 36.3 secs Computing kpt #: 240 total cpu time spent up to now is 36.4 secs Computing kpt #: 241 total cpu time spent up to now is 36.6 secs Computing kpt #: 242 total cpu time spent up to now is 36.8 secs Computing kpt #: 243 total cpu time spent up to now is 37.0 secs Computing kpt #: 244 total cpu time spent up to now is 37.2 secs Computing kpt #: 245 total cpu time spent up to now is 37.4 secs Computing kpt #: 246 total cpu time spent up to now is 37.5 secs Computing kpt #: 247 total cpu time spent up to now is 37.7 secs Computing kpt #: 248 total cpu time spent up to now is 37.8 secs Computing kpt #: 249 total cpu time spent up to now is 37.9 secs Computing kpt #: 250 total cpu time spent up to now is 38.1 secs Computing kpt #: 251 total cpu time spent up to now is 38.2 secs Computing kpt #: 252 total cpu time spent up to now is 38.4 secs Computing kpt #: 253 total cpu time spent up to now is 38.5 secs Computing kpt #: 254 total cpu time spent up to now is 38.6 secs Computing kpt #: 255 total cpu time spent up to now is 38.8 secs Computing kpt #: 256 total cpu time spent up to now is 38.9 secs Computing kpt #: 257 total cpu time spent up to now is 39.0 secs Computing kpt #: 258 total cpu time spent up to now is 39.2 secs Computing kpt #: 259 total cpu time spent up to now is 39.3 secs Computing kpt #: 260 total cpu time spent up to now is 39.4 secs Computing kpt #: 261 total cpu time spent up to now is 39.5 secs Computing kpt #: 262 total cpu time spent up to now is 39.7 secs Computing kpt #: 263 total cpu time spent up to now is 39.8 secs Computing kpt #: 264 total cpu time spent up to now is 39.9 secs Computing kpt #: 265 total cpu time spent up to now is 40.0 secs Computing kpt #: 266 total cpu time spent up to now is 40.2 secs Computing kpt #: 267 total cpu time spent up to now is 40.3 secs Computing kpt #: 268 total cpu time spent up to now is 40.4 secs Computing kpt #: 269 total cpu time spent up to now is 40.5 secs Computing kpt #: 270 total cpu time spent up to now is 40.7 secs Computing kpt #: 271 total cpu time spent up to now is 40.8 secs Computing kpt #: 272 total cpu time spent up to now is 40.9 secs Computing kpt #: 273 total cpu time spent up to now is 41.0 secs Computing kpt #: 274 total cpu time spent up to now is 41.2 secs Computing kpt #: 275 total cpu time spent up to now is 41.3 secs Computing kpt #: 276 total cpu time spent up to now is 41.4 secs Computing kpt #: 277 total cpu time spent up to now is 41.5 secs Computing kpt #: 278 total cpu time spent up to now is 41.6 secs Computing kpt #: 279 total cpu time spent up to now is 41.8 secs Computing kpt #: 280 total cpu time spent up to now is 41.9 secs Computing kpt #: 281 total cpu time spent up to now is 42.0 secs Computing kpt #: 282 total cpu time spent up to now is 42.1 secs Computing kpt #: 283 total cpu time spent up to now is 42.3 secs Computing kpt #: 284 total cpu time spent up to now is 42.4 secs Computing kpt #: 285 total cpu time spent up to now is 42.6 secs Computing kpt #: 286 total cpu time spent up to now is 42.7 secs Computing kpt #: 287 total cpu time spent up to now is 42.9 secs Computing kpt #: 288 total cpu time spent up to now is 43.0 secs Computing kpt #: 289 total cpu time spent up to now is 43.2 secs Computing kpt #: 290 total cpu time spent up to now is 43.3 secs Computing kpt #: 291 total cpu time spent up to now is 43.4 secs Computing kpt #: 292 total cpu time spent up to now is 43.6 secs Computing kpt #: 293 total cpu time spent up to now is 43.7 secs Computing kpt #: 294 total cpu time spent up to now is 43.8 secs Computing kpt #: 295 total cpu time spent up to now is 44.0 secs Computing kpt #: 296 total cpu time spent up to now is 44.1 secs Computing kpt #: 297 total cpu time spent up to now is 44.2 secs Computing kpt #: 298 total cpu time spent up to now is 44.3 secs Computing kpt #: 299 total cpu time spent up to now is 44.5 secs Computing kpt #: 300 total cpu time spent up to now is 44.6 secs Computing kpt #: 301 total cpu time spent up to now is 44.7 secs Computing kpt #: 302 total cpu time spent up to now is 44.9 secs Computing kpt #: 303 total cpu time spent up to now is 45.0 secs Computing kpt #: 304 total cpu time spent up to now is 45.2 secs Computing kpt #: 305 total cpu time spent up to now is 45.3 secs Computing kpt #: 306 total cpu time spent up to now is 45.4 secs Computing kpt #: 307 total cpu time spent up to now is 45.6 secs Computing kpt #: 308 total cpu time spent up to now is 45.7 secs Computing kpt #: 309 total cpu time spent up to now is 45.9 secs Computing kpt #: 310 total cpu time spent up to now is 46.0 secs Computing kpt #: 311 total cpu time spent up to now is 46.2 secs Computing kpt #: 312 total cpu time spent up to now is 46.3 secs Computing kpt #: 313 total cpu time spent up to now is 46.5 secs Computing kpt #: 314 total cpu time spent up to now is 46.6 secs Computing kpt #: 315 total cpu time spent up to now is 46.8 secs Computing kpt #: 316 total cpu time spent up to now is 46.9 secs Computing kpt #: 317 total cpu time spent up to now is 47.0 secs Computing kpt #: 318 total cpu time spent up to now is 47.2 secs Computing kpt #: 319 total cpu time spent up to now is 47.3 secs Computing kpt #: 320 total cpu time spent up to now is 47.4 secs Computing kpt #: 321 total cpu time spent up to now is 47.6 secs Computing kpt #: 322 total cpu time spent up to now is 47.7 secs Computing kpt #: 323 total cpu time spent up to now is 47.8 secs Computing kpt #: 324 total cpu time spent up to now is 48.0 secs Computing kpt #: 325 total cpu time spent up to now is 48.1 secs Computing kpt #: 326 total cpu time spent up to now is 48.2 secs Computing kpt #: 327 total cpu time spent up to now is 48.4 secs Computing kpt #: 328 total cpu time spent up to now is 48.5 secs Computing kpt #: 329 total cpu time spent up to now is 48.6 secs Computing kpt #: 330 total cpu time spent up to now is 48.8 secs Computing kpt #: 331 total cpu time spent up to now is 48.9 secs Computing kpt #: 332 total cpu time spent up to now is 49.1 secs Computing kpt #: 333 total cpu time spent up to now is 49.2 secs Computing kpt #: 334 total cpu time spent up to now is 49.4 secs Computing kpt #: 335 total cpu time spent up to now is 49.5 secs Computing kpt #: 336 total cpu time spent up to now is 49.7 secs Computing kpt #: 337 total cpu time spent up to now is 49.9 secs Computing kpt #: 338 total cpu time spent up to now is 50.1 secs Computing kpt #: 339 total cpu time spent up to now is 50.2 secs Computing kpt #: 340 total cpu time spent up to now is 50.5 secs Computing kpt #: 341 total cpu time spent up to now is 50.7 secs Computing kpt #: 342 total cpu time spent up to now is 50.8 secs Computing kpt #: 343 total cpu time spent up to now is 50.9 secs Computing kpt #: 344 total cpu time spent up to now is 51.1 secs Computing kpt #: 345 total cpu time spent up to now is 51.2 secs Computing kpt #: 346 total cpu time spent up to now is 51.4 secs Computing kpt #: 347 total cpu time spent up to now is 51.5 secs Computing kpt #: 348 total cpu time spent up to now is 51.6 secs Computing kpt #: 349 total cpu time spent up to now is 51.8 secs Computing kpt #: 350 total cpu time spent up to now is 51.9 secs Computing kpt #: 351 total cpu time spent up to now is 52.1 secs Computing kpt #: 352 total cpu time spent up to now is 52.2 secs Computing kpt #: 353 total cpu time spent up to now is 52.4 secs Computing kpt #: 354 total cpu time spent up to now is 52.6 secs Computing kpt #: 355 total cpu time spent up to now is 52.7 secs Computing kpt #: 356 total cpu time spent up to now is 52.9 secs Computing kpt #: 357 total cpu time spent up to now is 53.1 secs Computing kpt #: 358 total cpu time spent up to now is 53.2 secs Computing kpt #: 359 total cpu time spent up to now is 53.4 secs Computing kpt #: 360 total cpu time spent up to now is 53.7 secs Computing kpt #: 361 total cpu time spent up to now is 53.9 secs Computing kpt #: 362 total cpu time spent up to now is 54.2 secs Computing kpt #: 363 total cpu time spent up to now is 54.4 secs Computing kpt #: 364 total cpu time spent up to now is 54.7 secs Computing kpt #: 365 total cpu time spent up to now is 54.8 secs Computing kpt #: 366 total cpu time spent up to now is 55.0 secs ethr = 3.57E-08, avg # of iterations = 14.5 total cpu time spent up to now is 55.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -5.1973 -5.1973 4.7467 4.7467 4.8656 4.8656 4.8656 4.8656 6.5548 6.5548 6.5548 6.5548 7.7677 7.7677 7.7677 7.7677 7.9265 7.9265 8.2093 8.2093 8.2093 8.2093 9.1247 9.1247 10.2137 10.2137 10.3747 10.3747 10.3747 10.3747 13.2093 13.2093 13.3727 13.3727 13.3727 13.3727 k = 0.0091-0.0052 0.0074 ( 1687 PWs) bands (ev): -5.1966 -5.1966 4.7459 4.7459 4.8640 4.8640 4.8658 4.8658 6.5550 6.5550 6.5553 6.5553 7.7672 7.7672 7.7676 7.7676 7.9260 7.9260 8.2080 8.2080 8.2093 8.2093 9.1233 9.1233 10.2131 10.2131 10.3711 10.3711 10.3767 10.3767 13.2111 13.2111 13.3714 13.3714 13.3770 13.3770 k = 0.0182-0.0105 0.0148 ( 1687 PWs) bands (ev): -5.1944 -5.1944 4.7434 4.7434 4.8594 4.8594 4.8665 4.8665 6.5556 6.5556 6.5565 6.5565 7.7656 7.7656 7.7671 7.7671 7.9245 7.9245 8.2040 8.2040 8.2091 8.2091 9.1192 9.1192 10.2104 10.2104 10.3605 10.3605 10.3837 10.3837 13.2152 13.2152 13.3691 13.3691 13.3900 13.3900 k = 0.0273-0.0157 0.0223 ( 1699 PWs) bands (ev): -5.1908 -5.1908 4.7386 4.7386 4.8523 4.8523 4.8674 4.8674 6.5566 6.5566 6.5587 6.5587 7.7629 7.7629 7.7663 7.7663 7.9222 7.9222 8.1971 8.1971 8.2087 8.2087 9.1125 9.1125 10.2035 10.2035 10.3430 10.3430 10.3975 10.3975 13.2168 13.2168 13.3706 13.3706 13.4114 13.4114 k = 0.0364-0.0210 0.0297 ( 1707 PWs) bands (ev): -5.1857 -5.1857 4.7307 4.7307 4.8437 4.8437 4.8687 4.8687 6.5580 6.5580 6.5617 6.5617 7.7591 7.7591 7.7651 7.7651 7.9189 7.9189 8.1880 8.1880 8.2082 8.2082 9.1034 9.1034 10.1904 10.1904 10.3190 10.3190 10.4201 10.4201 13.2092 13.2092 13.3830 13.3830 13.4410 13.4410 k = 0.0455-0.0262 0.0371 ( 1715 PWs) bands (ev): -5.1792 -5.1792 4.7186 4.7186 4.8353 4.8353 4.8707 4.8707 6.5597 6.5597 6.5652 6.5652 7.7541 7.7541 7.7633 7.7633 7.9146 7.9146 8.1763 8.1763 8.2077 8.2077 9.0923 9.0923 10.1705 10.1705 10.2890 10.2890 10.4522 10.4522 13.1886 13.1886 13.4101 13.4101 13.4786 13.4786 k = 0.0545-0.0315 0.0445 ( 1715 PWs) bands (ev): -5.1712 -5.1712 4.7011 4.7011 4.8280 4.8280 4.8731 4.8731 6.5619 6.5619 6.5698 6.5698 7.7483 7.7483 7.7613 7.7613 7.9096 7.9096 8.1622 8.1622 8.2071 8.2071 9.0794 9.0794 10.1438 10.1438 10.2534 10.2534 10.4931 10.4931 13.1566 13.1566 13.4511 13.4511 13.5236 13.5236 k = 0.0636-0.0367 0.0520 ( 1711 PWs) bands (ev): -5.1619 -5.1619 4.6776 4.6776 4.8228 4.8228 4.8759 4.8759 6.5644 6.5644 6.5753 6.5753 7.7417 7.7417 7.7587 7.7587 7.9039 7.9039 8.1457 8.1457 8.2064 8.2064 9.0649 9.0649 10.1112 10.1112 10.2128 10.2128 10.5421 10.5421 13.1160 13.1160 13.5032 13.5032 13.5758 13.5758 k = 0.0727-0.0420 0.0594 ( 1723 PWs) bands (ev): -5.1512 -5.1512 4.6481 4.6481 4.8196 4.8196 4.8790 4.8790 6.5673 6.5673 6.5813 6.5813 7.7342 7.7342 7.7556 7.7556 7.8975 7.8975 8.1269 8.1269 8.2053 8.2053 9.0490 9.0490 10.0734 10.0734 10.1678 10.1678 10.5979 10.5979 13.0692 13.0692 13.5644 13.5644 13.6347 13.6347 k = 0.0818-0.0472 0.0668 ( 1731 PWs) bands (ev): -5.1391 -5.1391 4.6137 4.6137 4.8184 4.8184 4.8827 4.8827 6.5702 6.5702 6.5880 6.5880 7.7255 7.7255 7.7516 7.7516 7.8901 7.8901 8.1063 8.1063 8.2044 8.2044 9.0322 9.0322 10.0313 10.0313 10.1189 10.1189 10.6599 10.6599 13.0179 13.0179 13.6333 13.6333 13.6998 13.6998 k = 0.0909-0.0525 0.0742 ( 1719 PWs) bands (ev): -5.1257 -5.1257 4.5748 4.5748 4.8186 4.8186 4.8867 4.8867 6.5740 6.5740 6.5954 6.5954 7.7165 7.7165 7.7472 7.7472 7.8823 7.8823 8.0839 8.0839 8.2035 8.2035 9.0144 9.0144 9.9854 9.9854 10.0667 10.0667 10.7272 10.7272 12.9635 12.9635 13.7090 13.7090 13.7707 13.7707 k = 0.1000-0.0577 0.0816 ( 1719 PWs) bands (ev): -5.1109 -5.1109 4.5320 4.5320 4.8198 4.8198 4.8911 4.8911 6.5779 6.5779 6.6033 6.6033 7.7064 7.7064 7.7417 7.7417 7.8734 7.8734 8.0602 8.0602 8.2026 8.2026 8.9959 8.9959 9.9362 9.9362 10.0116 10.0116 10.7989 10.7989 12.9069 12.9069 13.7907 13.7907 13.8471 13.8471 k = 0.1091-0.0630 0.0891 ( 1719 PWs) bands (ev): -5.0949 -5.0949 4.4859 4.4859 4.8220 4.8220 4.8960 4.8960 6.5822 6.5822 6.6117 6.6117 7.6957 7.6957 7.7352 7.7352 7.8633 7.8633 8.0356 8.0356 8.2016 8.2016 8.9767 8.9767 9.8843 9.8843 9.9541 9.9541 10.8743 10.8743 12.8488 12.8488 13.8778 13.8778 13.9285 13.9285 k = 0.1182-0.0682 0.0965 ( 1719 PWs) bands (ev): -5.0776 -5.0776 4.4368 4.4368 4.8248 4.8248 4.9012 4.9012 6.5868 6.5868 6.6205 6.6205 7.6844 7.6844 7.7277 7.7277 7.8517 7.8517 8.0108 8.0108 8.2005 8.2005 8.9570 8.9570 9.8302 9.8302 9.8947 9.8947 10.9527 10.9527 12.7901 12.7901 13.9698 13.9698 14.0146 14.0146 k = 0.1273-0.0735 0.1039 ( 1720 PWs) bands (ev): -5.0591 -5.0591 4.3853 4.3853 4.8282 4.8282 4.9067 4.9067 6.5916 6.5916 6.6297 6.6297 7.6725 7.6725 7.7191 7.7191 7.8379 7.8379 7.9867 7.9867 8.1994 8.1994 8.9368 8.9368 9.7741 9.7741 9.8336 9.8336 11.0333 11.0333 12.7312 12.7312 14.0662 14.0662 14.1050 14.1050 k = 0.1364-0.0787 0.1113 ( 1720 PWs) bands (ev): -5.0394 -5.0394 4.3317 4.3317 4.8320 4.8320 4.9126 4.9126 6.5968 6.5968 6.6392 6.6392 7.6602 7.6602 7.7094 7.7094 7.8210 7.8210 7.9644 7.9644 8.1983 8.1983 8.9161 8.9161 9.7165 9.7165 9.7712 9.7712 11.1155 11.1155 12.6726 12.6726 14.1668 14.1668 14.1996 14.1996 k = 0.1455-0.0840 0.1188 ( 1720 PWs) bands (ev): -5.0187 -5.0187 4.2763 4.2763 4.8363 4.8363 4.9189 4.9189 6.6022 6.6022 6.6490 6.6490 7.6475 7.6475 7.6984 7.6984 7.8001 7.8001 7.9451 7.9451 8.1971 8.1971 8.8951 8.8951 9.6576 9.6576 9.7079 9.7079 11.1985 11.1985 12.6146 12.6146 14.2712 14.2712 14.2979 14.2979 k = 0.1545-0.0892 0.1262 ( 1716 PWs) bands (ev): -4.9968 -4.9968 4.2194 4.2194 4.8409 4.8409 4.9254 4.9254 6.6079 6.6079 6.6591 6.6591 7.6346 7.6346 7.6862 7.6862 7.7751 7.7751 7.9293 7.9293 8.1959 8.1959 8.8737 8.8737 9.5978 9.5978 9.6439 9.6439 11.2816 11.2816 12.5577 12.5577 14.3791 14.3791 14.3998 14.3998 k = 0.1636-0.0945 0.1336 ( 1708 PWs) bands (ev): -4.9739 -4.9739 4.1612 4.1612 4.8459 4.8459 4.9323 4.9323 6.6138 6.6138 6.6692 6.6692 7.6214 7.6214 7.6724 7.6724 7.7467 7.7467 7.9172 7.9172 8.1947 8.1947 8.8521 8.8521 9.5373 9.5373 9.5795 9.5795 11.3639 11.3639 12.5020 12.5020 14.4903 14.4903 14.5051 14.5051 k = 0.1727-0.0997 0.1410 ( 1708 PWs) bands (ev): -4.9500 -4.9500 4.1022 4.1022 4.8511 4.8511 4.9395 4.9395 6.6199 6.6199 6.6792 6.6792 7.6081 7.6081 7.6563 7.6563 7.7158 7.7158 7.9079 7.9079 8.1935 8.1935 8.8301 8.8301 9.4762 9.4762 9.5147 9.5147 11.4448 11.4448 12.4478 12.4478 14.6046 14.6046 14.6135 14.6135 k = 0.1818-0.1050 0.1485 ( 1708 PWs) bands (ev): -4.9252 -4.9252 4.0424 4.0424 4.8566 4.8566 4.9469 4.9469 6.6262 6.6262 6.6892 6.6892 7.5947 7.5947 7.6361 7.6361 7.6854 7.6854 7.9008 7.9008 8.1923 8.1923 8.8080 8.8080 9.4148 9.4148 9.4500 9.4500 11.5232 11.5232 12.3952 12.3952 14.7218 14.7218 14.7249 14.7249 k = 0.1909-0.1102 0.1559 ( 1708 PWs) bands (ev): -4.8995 -4.8995 3.9822 3.9822 4.8623 4.8623 4.9545 4.9545 6.6327 6.6327 6.6991 6.6991 7.5813 7.5813 7.6090 7.6090 7.6591 7.6591 7.8954 7.8954 8.1910 8.1910 8.7857 8.7857 9.3533 9.3533 9.3853 9.3853 11.5985 11.5985 12.3443 12.3443 14.8392 14.8392 14.8417 14.8417 k = 0.2000-0.1155 0.1633 ( 1696 PWs) bands (ev): -4.8730 -4.8730 3.9217 3.9217 4.8683 4.8683 4.9626 4.9626 6.6394 6.6394 6.7086 6.7086 7.5681 7.5681 7.5747 7.5747 7.6382 7.6382 7.8914 7.8914 8.1898 8.1898 8.7633 8.7633 9.2919 9.2919 9.3211 9.3211 11.6698 11.6698 12.2952 12.2952 14.9561 14.9561 14.9642 14.9642 k = 0.2091-0.1207 0.1707 ( 1708 PWs) bands (ev): -4.8458 -4.8458 3.8611 3.8611 4.8743 4.8743 4.9706 4.9706 6.6461 6.6461 6.7175 6.7175 7.5352 7.5352 7.5549 7.5549 7.6202 7.6202 7.8884 7.8884 8.1885 8.1885 8.7409 8.7409 9.2306 9.2306 9.2571 9.2571 11.7362 11.7362 12.2480 12.2480 15.0755 15.0755 15.0892 15.0892 k = 0.2182-0.1260 0.1781 ( 1708 PWs) bands (ev): -4.8179 -4.8179 3.8006 3.8006 4.8804 4.8804 4.9788 4.9788 6.6530 6.6530 6.7263 6.7263 7.4934 7.4934 7.5421 7.5421 7.6038 7.6038 7.8861 7.8861 8.1872 8.1872 8.7185 8.7185 9.1697 9.1697 9.1936 9.1936 11.7969 11.7969 12.2027 12.2027 15.1973 15.1973 15.2166 15.2166 k = 0.2273-0.1312 0.1856 ( 1708 PWs) bands (ev): -4.7895 -4.7895 3.7404 3.7404 4.8867 4.8867 4.9872 4.9872 6.6600 6.6600 6.7345 6.7345 7.4503 7.4503 7.5296 7.5296 7.5881 7.5881 7.8844 7.8844 8.1859 8.1859 8.6962 8.6962 9.1092 9.1092 9.1308 9.1308 11.8513 11.8513 12.1593 12.1593 15.3212 15.3212 15.3463 15.3463 k = 0.2364-0.1365 0.1930 ( 1708 PWs) bands (ev): -4.7605 -4.7605 3.6806 3.6806 4.8930 4.8930 4.9957 4.9957 6.6671 6.6671 6.7421 6.7421 7.4063 7.4063 7.5175 7.5175 7.5730 7.5730 7.8832 7.8832 8.1846 8.1846 8.6740 8.6740 9.0494 9.0494 9.0688 9.0688 11.8988 11.8988 12.1178 12.1178 15.4471 15.4471 15.4782 15.4782 k = 0.2455-0.1417 0.2004 ( 1708 PWs) bands (ev): -4.7311 -4.7311 3.6214 3.6214 4.8994 4.8994 5.0044 5.0044 6.6742 6.6742 6.7489 6.7489 7.3619 7.3619 7.5058 7.5058 7.5582 7.5582 7.8824 7.8824 8.1833 8.1833 8.6521 8.6521 8.9903 8.9903 9.0076 9.0076 11.9388 11.9388 12.0783 12.0783 15.5742 15.5742 15.6121 15.6121 k = 0.2545-0.1470 0.2078 ( 1700 PWs) bands (ev): -4.7014 -4.7014 3.5629 3.5629 4.9059 4.9059 5.0132 5.0132 6.6813 6.6813 6.7550 6.7550 7.3175 7.3175 7.4948 7.4948 7.5439 7.5439 7.8818 7.8818 8.1822 8.1822 8.6305 8.6305 8.9322 8.9322 8.9474 8.9474 11.9713 11.9713 12.0406 12.0406 15.7015 15.7015 15.7482 15.7482 k = 0.2636-0.1522 0.2153 ( 1708 PWs) bands (ev): -4.6714 -4.6714 3.5053 3.5053 4.9123 4.9123 5.0220 5.0220 6.6883 6.6883 6.7601 6.7601 7.2731 7.2731 7.4843 7.4843 7.5300 7.5300 7.8810 7.8810 8.1809 8.1809 8.6091 8.6091 8.8752 8.8752 8.8882 8.8882 11.9960 11.9960 12.0048 12.0048 15.8241 15.8241 15.8862 15.8862 k = 0.2727-0.1575 0.2227 ( 1708 PWs) bands (ev): -4.6413 -4.6413 3.4487 3.4487 4.9188 4.9188 5.0308 5.0308 6.6954 6.6954 6.7643 6.7643 7.2290 7.2290 7.4745 7.4745 7.5167 7.5167 7.8809 7.8809 8.1796 8.1796 8.5881 8.5881 8.8194 8.8194 8.8301 8.8301 11.9708 11.9708 12.0132 12.0132 15.9228 15.9228 16.0261 16.0261 k = 0.2818-0.1627 0.2301 ( 1708 PWs) bands (ev): -4.6111 -4.6111 3.3932 3.3932 4.9251 4.9251 5.0396 5.0396 6.7025 6.7025 6.7675 6.7675 7.1854 7.1854 7.4655 7.4655 7.5040 7.5040 7.8809 7.8809 8.1782 8.1782 8.5671 8.5671 8.7652 8.7652 8.7731 8.7731 11.9387 11.9387 12.0231 12.0231 15.9824 15.9824 16.1439 16.1439 k = 0.2909-0.1680 0.2375 ( 1708 PWs) bands (ev): -4.5810 -4.5810 3.3389 3.3389 4.9314 4.9314 5.0483 5.0483 6.7095 6.7095 6.7697 6.7697 7.1425 7.1425 7.4572 7.4572 7.4918 7.4918 7.8809 7.8809 8.1768 8.1768 8.5461 8.5461 8.7131 8.7131 8.7174 8.7174 11.9082 11.9082 12.0265 12.0265 16.0340 16.0340 16.2749 16.2749 k = 0.3000-0.1732 0.2449 ( 1712 PWs) bands (ev): -4.5510 -4.5510 3.2860 3.2860 4.9377 4.9377 5.0570 5.0570 6.7164 6.7164 6.7706 6.7706 7.1005 7.1005 7.4497 7.4497 7.4804 7.4804 7.8811 7.8811 8.1754 8.1754 8.5242 8.5242 8.6631 8.6631 8.6637 8.6637 11.8795 11.8795 12.0238 12.0238 16.0920 16.0920 16.4127 16.4127 k = 0.3091-0.1785 0.2524 ( 1708 PWs) bands (ev): -4.5212 -4.5212 3.2345 3.2345 4.9438 4.9438 5.0656 5.0656 6.7233 6.7233 6.7706 6.7706 7.0594 7.0594 7.4433 7.4433 7.4697 7.4697 7.8812 7.8812 8.1738 8.1738 8.5008 8.5008 8.6102 8.6102 8.6184 8.6184 11.8524 11.8524 12.0158 12.0158 16.1585 16.1585 16.5541 16.5541 k = 0.3182-0.1837 0.2598 ( 1708 PWs) bands (ev): -4.4918 -4.4918 3.1846 3.1846 4.9498 4.9498 5.0741 5.0741 6.7300 6.7300 6.7695 6.7695 7.0194 7.0194 7.4378 7.4378 7.4598 7.4598 7.8814 7.8814 8.1719 8.1719 8.4742 8.4742 8.5587 8.5587 8.5788 8.5788 11.8268 11.8268 12.0033 12.0033 16.2334 16.2334 16.6979 16.6979 k = 0.3273-0.1890 0.2672 ( 1708 PWs) bands (ev): -4.4629 -4.4629 3.1363 3.1363 4.9556 4.9556 5.0824 5.0824 6.7366 6.7366 6.7674 6.7674 6.9806 6.9806 7.4332 7.4332 7.4507 7.4507 7.8816 7.8816 8.1697 8.1697 8.4430 8.4430 8.5088 8.5088 8.5466 8.5466 11.8029 11.8029 11.9871 11.9871 16.3159 16.3159 16.8438 16.8438 k = 0.3364-0.1942 0.2746 ( 1708 PWs) bands (ev): -4.4345 -4.4345 3.0898 3.0898 4.9612 4.9612 5.0905 5.0905 6.7429 6.7429 6.7642 6.7642 6.9434 6.9434 7.4296 7.4296 7.4424 7.4424 7.8817 7.8817 8.1669 8.1669 8.4076 8.4076 8.4605 8.4605 8.5215 8.5215 11.7805 11.7805 11.9679 11.9679 16.4048 16.4048 16.9915 16.9915 k = 0.3455-0.1994 0.2821 ( 1700 PWs) bands (ev): -4.4069 -4.4069 3.0452 3.0452 4.9668 4.9668 5.0984 5.0984 6.7491 6.7491 6.7603 6.7603 6.9074 6.9074 7.4273 7.4273 7.4351 7.4351 7.8817 7.8817 8.1632 8.1632 8.3701 8.3701 8.4140 8.4140 8.5023 8.5023 11.7595 11.7595 11.9466 11.9466 16.4992 16.4992 17.1408 17.1408 k = 0.3545-0.2047 0.2895 ( 1700 PWs) bands (ev): -4.3800 -4.3800 3.0025 3.0025 4.9720 4.9720 5.1061 5.1061 6.7551 6.7551 6.7553 6.7553 6.8730 6.8730 7.4260 7.4260 7.4287 7.4287 7.8816 7.8816 8.1577 8.1577 8.3330 8.3330 8.3693 8.3693 8.4869 8.4869 11.7400 11.7400 11.9237 11.9237 16.5978 16.5978 17.2914 17.2914 k = 0.3636-0.2099 0.2969 ( 1700 PWs) bands (ev): -4.3541 -4.3541 2.9618 2.9618 4.9770 4.9770 5.1134 5.1134 6.7496 6.7496 6.7610 6.7610 6.8402 6.8402 7.4231 7.4231 7.4258 7.4258 7.8815 7.8815 8.1494 8.1494 8.2985 8.2985 8.3265 8.3265 8.4742 8.4742 11.7218 11.7218 11.8998 11.8998 16.6995 16.6995 17.4433 17.4433 k = 0.3727-0.2152 0.3043 ( 1700 PWs) bands (ev): -4.3291 -4.3291 2.9233 2.9233 4.9818 4.9818 5.1205 5.1205 6.7434 6.7434 6.7665 6.7665 6.8091 6.8091 7.4184 7.4184 7.4269 7.4269 7.8811 7.8811 8.1367 8.1367 8.2690 8.2690 8.2858 8.2858 8.4637 8.4637 11.7050 11.7050 11.8756 11.8756 16.8032 16.8032 17.5963 17.5963 k = 0.3818-0.2204 0.3118 ( 1700 PWs) bands (ev): -4.3054 -4.3054 2.8870 2.8870 4.9863 4.9863 5.1272 5.1272 6.7366 6.7366 6.7716 6.7716 6.7799 6.7799 7.4146 7.4146 7.4290 7.4290 7.8805 7.8805 8.1180 8.1180 8.2465 8.2465 8.2472 8.2472 8.4548 8.4548 11.6895 11.6895 11.8514 11.8514 16.9077 16.9077 17.7500 17.7500 k = 0.3909-0.2257 0.3192 ( 1700 PWs) bands (ev): -4.2828 -4.2828 2.8530 2.8530 4.9905 4.9905 5.1335 5.1335 6.7295 6.7295 6.7523 6.7523 6.7766 6.7766 7.4117 7.4117 7.4323 7.4323 7.8795 7.8795 8.0935 8.0935 8.2110 8.2110 8.2311 8.2311 8.4472 8.4472 11.6753 11.6753 11.8277 11.8277 17.0119 17.0119 17.9042 17.9042 k = 0.4000-0.2309 0.3266 ( 1708 PWs) bands (ev): -4.2616 -4.2616 2.8213 2.8213 4.9945 4.9945 5.1394 5.1394 6.7221 6.7221 6.7266 6.7266 6.7812 6.7812 7.4095 7.4095 7.4366 7.4366 7.8783 7.8783 8.0649 8.0649 8.1772 8.1772 8.2213 8.2213 8.4409 8.4409 11.6623 11.6623 11.8048 11.8048 17.1145 17.1145 18.0586 18.0586 k = 0.4091-0.2362 0.3340 ( 1712 PWs) bands (ev): -4.2419 -4.2419 2.7921 2.7921 4.9981 4.9981 5.1449 5.1449 6.7032 6.7032 6.7148 6.7148 6.7855 6.7855 7.4082 7.4082 7.4420 7.4420 7.8764 7.8764 8.0343 8.0343 8.1461 8.1461 8.2152 8.2152 8.4355 8.4355 11.6506 11.6506 11.7831 11.7831 17.2145 17.2145 18.2127 18.2127 k = 0.4182-0.2414 0.3414 ( 1712 PWs) bands (ev): -4.2238 -4.2238 2.7655 2.7655 5.0014 5.0014 5.1500 5.1500 6.6818 6.6818 6.7076 6.7076 6.7894 6.7894 7.4075 7.4075 7.4483 7.4483 7.8744 7.8744 8.0034 8.0034 8.1178 8.1178 8.2113 8.2113 8.4311 8.4311 11.6400 11.6400 11.7628 11.7628 17.3106 17.3106 18.3658 18.3658 k = 0.4273-0.2467 0.3489 ( 1712 PWs) bands (ev): -4.2072 -4.2072 2.7415 2.7415 5.0044 5.0044 5.1546 5.1546 6.6625 6.6625 6.7006 6.7006 6.7930 6.7930 7.4075 7.4075 7.4555 7.4555 7.8718 7.8718 7.9732 7.9732 8.0925 8.0925 8.2088 8.2088 8.4275 8.4275 11.6306 11.6306 11.7442 11.7442 17.4015 17.4015 18.5171 18.5171 k = 0.4364-0.2519 0.3563 ( 1704 PWs) bands (ev): -4.1924 -4.1924 2.7202 2.7202 5.0071 5.0071 5.1587 5.1587 6.6454 6.6454 6.6942 6.6942 6.7961 6.7961 7.4079 7.4079 7.4633 7.4633 7.8689 7.8689 7.9446 7.9446 8.0704 8.0704 8.2072 8.2072 8.4249 8.4249 11.6224 11.6224 11.7273 11.7273 17.4860 17.4860 18.6653 18.6653 k = 0.4455-0.2572 0.3637 ( 1704 PWs) bands (ev): -4.1794 -4.1794 2.7015 2.7015 5.0094 5.0094 5.1623 5.1623 6.6305 6.6305 6.6882 6.6882 6.7989 6.7989 7.4087 7.4087 7.4713 7.4713 7.8655 7.8655 7.9179 7.9179 8.0515 8.0515 8.2061 8.2061 8.4225 8.4225 11.6153 11.6153 11.7124 11.7124 17.5627 17.5627 18.8088 18.8088 k = 0.4545-0.2624 0.3711 ( 1704 PWs) bands (ev): -4.1683 -4.1683 2.6857 2.6857 5.0114 5.0114 5.1654 5.1654 6.6179 6.6179 6.6830 6.6830 6.8013 6.8013 7.4097 7.4097 7.4795 7.4795 7.8619 7.8619 7.8938 7.8938 8.0358 8.0358 8.2053 8.2053 8.4207 8.4207 11.6093 11.6093 11.6996 11.6996 17.6304 17.6304 18.9451 18.9451 k = 0.4636-0.2677 0.3786 ( 1704 PWs) bands (ev): -4.1592 -4.1592 2.6726 2.6726 5.0131 5.0131 5.1679 5.1679 6.6075 6.6075 6.6785 6.6785 6.8033 6.8033 7.4108 7.4108 7.4872 7.4872 7.8583 7.8583 7.8729 7.8729 8.0234 8.0234 8.2048 8.2048 8.4193 8.4193 11.6044 11.6044 11.6890 11.6890 17.6877 17.6877 19.0706 19.0706 k = 0.4727-0.2729 0.3860 ( 1704 PWs) bands (ev): -4.1520 -4.1520 2.6624 2.6624 5.0143 5.0143 5.1699 5.1699 6.5994 6.5994 6.6750 6.6750 6.8048 6.8048 7.4118 7.4118 7.4941 7.4941 7.8549 7.8549 7.8556 7.8556 8.0140 8.0140 8.2045 8.2045 8.4183 8.4183 11.6006 11.6006 11.6807 11.6807 17.7337 17.7337 19.1805 19.1805 k = 0.4818-0.2782 0.3934 ( 1708 PWs) bands (ev): -4.1468 -4.1468 2.6551 2.6551 5.0152 5.0152 5.1713 5.1713 6.5936 6.5936 6.6724 6.6724 6.8059 6.8059 7.4127 7.4127 7.4995 7.4995 7.8427 7.8427 7.8522 7.8522 8.0075 8.0075 8.2043 8.2043 8.4174 8.4174 11.5979 11.5979 11.6747 11.6747 17.7673 17.7673 19.2679 19.2679 k = 0.4909-0.2834 0.4008 ( 1716 PWs) bands (ev): -4.1437 -4.1437 2.6507 2.6507 5.0158 5.0158 5.1722 5.1722 6.5900 6.5900 6.6708 6.6708 6.8066 6.8066 7.4131 7.4131 7.5029 7.5029 7.8347 7.8347 7.8505 7.8505 8.0037 8.0037 8.2038 8.2038 8.4170 8.4170 11.5963 11.5963 11.6711 11.6711 17.7877 17.7877 19.3250 19.3250 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -4.1427 -4.1427 2.6493 2.6493 5.0160 5.0160 5.1725 5.1725 6.5888 6.5888 6.6701 6.6701 6.8068 6.8068 7.4130 7.4130 7.5039 7.5039 7.8320 7.8320 7.8499 7.8499 8.0024 8.0024 8.2037 8.2037 8.4168 8.4168 11.5958 11.5958 11.6699 11.6699 17.7946 17.7946 19.3450 19.3450 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -4.1427 -4.1427 2.6493 2.6493 5.0160 5.0160 5.1725 5.1725 6.5888 6.5888 6.6701 6.6701 6.8068 6.8068 7.4130 7.4130 7.5039 7.5039 7.8320 7.8320 7.8499 7.8499 8.0024 8.0024 8.2037 8.2037 8.4168 8.4168 11.5958 11.5958 11.6699 11.6699 17.7946 17.7946 19.3450 19.3450 k = 0.5000-0.2784 0.4155 ( 1716 PWs) bands (ev): -4.1426 -4.1426 2.6505 2.6505 5.0140 5.0140 5.1703 5.1703 6.5903 6.5903 6.6704 6.6704 6.8071 6.8071 7.4133 7.4133 7.5041 7.5041 7.8308 7.8308 7.8491 7.8491 8.0006 8.0006 8.2060 8.2060 8.4169 8.4169 11.6004 11.6004 11.6742 11.6742 17.7879 17.7879 19.3332 19.3332 k = 0.5000-0.2681 0.4228 ( 1712 PWs) bands (ev): -4.1426 -4.1426 2.6543 2.6543 5.0078 5.0078 5.1642 5.1642 6.5947 6.5947 6.6711 6.6711 6.8081 6.8081 7.4136 7.4136 7.5044 7.5044 7.8273 7.8273 7.8470 7.8470 7.9953 7.9953 8.2118 8.2118 8.4171 8.4171 11.6143 11.6143 11.6872 11.6872 17.7679 17.7679 19.2873 19.2873 k = 0.5000-0.2577 0.4301 ( 1712 PWs) bands (ev): -4.1425 -4.1425 2.6607 2.6607 4.9970 4.9970 5.1548 5.1548 6.6017 6.6017 6.6721 6.6721 6.8097 6.8097 7.4140 7.4140 7.5046 7.5046 7.8214 7.8214 7.8436 7.8436 7.9874 7.9874 8.2207 8.2207 8.4174 8.4174 11.6374 11.6374 11.7086 11.7086 17.7348 17.7348 19.1972 19.1972 k = 0.5000-0.2474 0.4374 ( 1708 PWs) bands (ev): -4.1424 -4.1424 2.6695 2.6695 4.9808 4.9808 5.1432 5.1432 6.6112 6.6112 6.6736 6.6736 6.8120 6.8120 7.4144 7.4144 7.5050 7.5050 7.8130 7.8130 7.8392 7.8392 7.9777 7.9777 8.2317 8.2317 8.4180 8.4180 11.6696 11.6696 11.7385 11.7385 17.6888 17.6888 19.0712 19.0712 k = 0.5000-0.2371 0.4447 ( 1704 PWs) bands (ev): -4.1422 -4.1422 2.6809 2.6809 4.9585 4.9585 5.1306 5.1306 6.6227 6.6227 6.6754 6.6754 6.8149 6.8149 7.4149 7.4149 7.5055 7.5055 7.8024 7.8024 7.8337 7.8337 7.9670 7.9670 8.2441 8.2441 8.4186 8.4186 11.7106 11.7106 11.7768 11.7768 17.6306 17.6306 18.9202 18.9202 k = 0.5000-0.2268 0.4520 ( 1696 PWs) bands (ev): -4.1421 -4.1421 2.6947 2.6947 4.9297 4.9297 5.1181 5.1181 6.6361 6.6361 6.6776 6.6776 6.8185 6.8185 7.4154 7.4154 7.5064 7.5064 7.7897 7.7897 7.8270 7.8270 7.9559 7.9559 8.2574 8.2574 8.4195 8.4195 11.7604 11.7604 11.8231 11.8231 17.5606 17.5606 18.7517 18.7517 k = 0.5000-0.2165 0.4593 ( 1696 PWs) bands (ev): -4.1419 -4.1419 2.7111 2.7111 4.8944 4.8944 5.1061 5.1061 6.6507 6.6507 6.6801 6.6801 6.8226 6.8226 7.4159 7.4159 7.5074 7.5074 7.7753 7.7753 7.8193 7.8193 7.9446 7.9446 8.2706 8.2706 8.4204 8.4204 11.8187 11.8187 11.8775 11.8775 17.4796 17.4796 18.5709 18.5709 k = 0.5000-0.2062 0.4666 ( 1700 PWs) bands (ev): -4.1417 -4.1417 2.7299 2.7299 4.8530 4.8530 5.0949 5.0949 6.6663 6.6663 6.6830 6.6830 6.8272 6.8272 7.4163 7.4163 7.5087 7.5087 7.7593 7.7593 7.8105 7.8105 7.9333 7.9333 8.2837 8.2837 8.4215 8.4215 11.8852 11.8852 11.9396 11.9396 17.3881 17.3881 18.3814 18.3814 k = 0.5000-0.1959 0.4739 ( 1698 PWs) bands (ev): -4.1414 -4.1414 2.7512 2.7512 4.8062 4.8062 5.0845 5.0845 6.6820 6.6820 6.6867 6.6867 6.8324 6.8324 7.4165 7.4165 7.5103 7.5103 7.7423 7.7423 7.8009 7.8009 7.9224 7.9224 8.2963 8.2963 8.4228 8.4228 11.9595 11.9595 12.0092 12.0092 17.2869 17.2869 18.1858 18.1858 k = 0.5000-0.1856 0.4811 ( 1698 PWs) bands (ev): -4.1411 -4.1411 2.7749 2.7749 4.7548 4.7548 5.0747 5.0747 6.6889 6.6889 6.6998 6.6998 6.8382 6.8382 7.4166 7.4166 7.5123 7.5123 7.7246 7.7246 7.7906 7.7906 7.9118 7.9118 8.3082 8.3082 8.4243 8.4243 12.0415 12.0415 12.0862 12.0862 17.1769 17.1769 17.9860 17.9860 k = 0.5000-0.1753 0.4884 ( 1694 PWs) bands (ev): -4.1409 -4.1409 2.8010 2.8010 4.6996 4.6996 5.0653 5.0653 6.6926 6.6926 6.7163 6.7163 6.8446 6.8446 7.4164 7.4164 7.5147 7.5147 7.7065 7.7065 7.7797 7.7797 7.9014 7.9014 8.3194 8.3194 8.4259 8.4259 12.1306 12.1306 12.1704 12.1704 17.0587 17.0587 17.7835 17.7835 k = 0.5000-0.1650 0.4957 ( 1698 PWs) bands (ev): -4.1406 -4.1406 2.8295 2.8295 4.6411 4.6411 5.0563 5.0563 6.6962 6.6962 6.7327 6.7327 6.8514 6.8514 7.4160 7.4160 7.5173 7.5173 7.6881 7.6881 7.7683 7.7683 7.8912 7.8912 8.3297 8.3297 8.4277 8.4277 12.2264 12.2264 12.2615 12.2615 16.9332 16.9332 17.5794 17.5794 k = 0.5000-0.1546 0.5030 ( 1694 PWs) bands (ev): -4.1403 -4.1403 2.8604 2.8604 4.5799 4.5799 5.0475 5.0475 6.7002 6.7002 6.7487 6.7487 6.8587 6.8587 7.4155 7.4155 7.5202 7.5202 7.6700 7.6700 7.7566 7.7566 7.8812 7.8812 8.3390 8.3390 8.4296 8.4296 12.3285 12.3285 12.3594 12.3594 16.8011 16.8011 17.3745 17.3745 k = 0.5000-0.1443 0.5103 ( 1694 PWs) bands (ev): -4.1400 -4.1400 2.8936 2.8936 4.5166 4.5166 5.0391 5.0391 6.7041 6.7041 6.7640 6.7640 6.8664 6.8664 7.4149 7.4149 7.5232 7.5232 7.6524 7.6524 7.7448 7.7448 7.8714 7.8714 8.3474 8.3474 8.4317 8.4317 12.4364 12.4364 12.4642 12.4642 16.6630 16.6630 17.1695 17.1695 k = 0.5000-0.1340 0.5176 ( 1694 PWs) bands (ev): -4.1397 -4.1397 2.9291 2.9291 4.4517 4.4517 5.0309 5.0309 6.7079 6.7079 6.7786 6.7786 6.8745 6.8745 7.4141 7.4141 7.5259 7.5259 7.6357 7.6357 7.7330 7.7330 7.8617 7.8617 8.3548 8.3548 8.4339 8.4339 12.5495 12.5495 12.5757 12.5757 16.5197 16.5197 16.9650 16.9650 k = 0.5000-0.1237 0.5249 ( 1694 PWs) bands (ev): -4.1394 -4.1394 2.9668 2.9668 4.3854 4.3854 5.0231 5.0231 6.7118 6.7118 6.7922 6.7922 6.8828 6.8828 7.4132 7.4132 7.5279 7.5279 7.6205 7.6205 7.7215 7.7215 7.8522 7.8522 8.3614 8.3614 8.4362 8.4362 12.6673 12.6673 12.6938 12.6938 16.3719 16.3719 16.7614 16.7614 k = 0.5000-0.1134 0.5322 ( 1688 PWs) bands (ev): -4.1391 -4.1391 3.0068 3.0068 4.3183 4.3183 5.0156 5.0156 6.7158 6.7158 6.8049 6.8049 6.8912 6.8912 7.4125 7.4125 7.5285 7.5285 7.6078 7.6078 7.7103 7.7103 7.8428 7.8428 8.3671 8.3671 8.4385 8.4385 12.7896 12.7896 12.8182 12.8182 16.2201 16.2201 16.5592 16.5592 k = 0.5000-0.1031 0.5395 ( 1688 PWs) bands (ev): -4.1388 -4.1388 3.0489 3.0489 4.2505 4.2505 5.0086 5.0086 6.7194 6.7194 6.8165 6.8165 6.8998 6.8998 7.4118 7.4118 7.5264 7.5264 7.5985 7.5985 7.6995 7.6995 7.8336 7.8336 8.3721 8.3721 8.4408 8.4408 12.9163 12.9163 12.9483 12.9483 16.0649 16.0649 16.3586 16.3586 k = 0.5000-0.0928 0.5468 ( 1688 PWs) bands (ev): -4.1386 -4.1386 3.0930 3.0930 4.1824 4.1824 5.0020 5.0020 6.7229 6.7229 6.8270 6.8270 6.9083 6.9083 7.4113 7.4113 7.5211 7.5211 7.5934 7.5934 7.6893 7.6893 7.8246 7.8246 8.3763 8.3763 8.4431 8.4431 13.0473 13.0473 13.0836 13.0836 15.9070 15.9070 16.1599 16.1599 k = 0.5000-0.0825 0.5541 ( 1692 PWs) bands (ev): -4.1383 -4.1383 3.1392 3.1392 4.1143 4.1143 4.9959 4.9959 6.7261 6.7261 6.8364 6.8364 6.9165 6.9165 7.4110 7.4110 7.5128 7.5128 7.5922 7.5922 7.6798 7.6798 7.8158 7.8158 8.3799 8.3799 8.4452 8.4452 13.1826 13.1826 13.2236 13.2236 15.7469 15.7469 15.9635 15.9635 k = 0.5000-0.0722 0.5613 ( 1704 PWs) bands (ev): -4.1381 -4.1381 3.1873 3.1873 4.0465 4.0465 4.9904 4.9904 6.7290 6.7290 6.8446 6.8446 6.9242 6.9242 7.4111 7.4111 7.5024 7.5024 7.5937 7.5937 7.6709 7.6709 7.8075 7.8075 8.3828 8.3828 8.4470 8.4470 13.3220 13.3220 13.3680 13.3680 15.5850 15.5850 15.7697 15.7697 k = 0.5000-0.0619 0.5686 ( 1704 PWs) bands (ev): -4.1379 -4.1379 3.2373 3.2373 3.9792 3.9792 4.9856 4.9856 6.7317 6.7317 6.8518 6.8518 6.9313 6.9313 7.4118 7.4118 7.4915 7.4915 7.5970 7.5970 7.6630 7.6630 7.7998 7.7998 8.3852 8.3852 8.4488 8.4488 13.4650 13.4650 13.5163 13.5163 15.4220 15.4220 15.5786 15.5786 k = 0.5000-0.0515 0.5759 ( 1704 PWs) bands (ev): -4.1377 -4.1377 3.2889 3.2889 3.9127 3.9127 4.9814 4.9814 6.7340 6.7340 6.8580 6.8580 6.9378 6.9378 7.4129 7.4129 7.4806 7.4806 7.6013 7.6013 7.6559 7.6559 7.7928 7.7928 8.3873 8.3873 8.4504 8.4504 13.6113 13.6113 13.6683 13.6683 15.2585 15.2585 15.3906 15.3906 k = 0.5000-0.0412 0.5832 ( 1700 PWs) bands (ev): -4.1376 -4.1376 3.3419 3.3419 3.8473 3.8473 4.9779 4.9779 6.7360 6.7360 6.8630 6.8630 6.9432 6.9432 7.4147 7.4147 7.4703 7.4703 7.6058 7.6058 7.6497 7.6497 7.7867 7.7867 8.3889 8.3889 8.4517 8.4517 13.7599 13.7599 13.8236 13.8236 15.0952 15.0952 15.2062 15.2062 k = 0.5000-0.0309 0.5905 ( 1708 PWs) bands (ev): -4.1375 -4.1375 3.3959 3.3959 3.7837 3.7837 4.9751 4.9751 6.7374 6.7374 6.8669 6.8669 6.9476 6.9476 7.4171 7.4171 7.4608 7.4608 7.6100 7.6100 7.6443 7.6443 7.7816 7.7816 8.3900 8.3900 8.4527 8.4527 13.9096 13.9096 13.9820 13.9820 14.9333 14.9333 15.0260 15.0260 k = 0.5000-0.0206 0.5978 ( 1708 PWs) bands (ev): -4.1374 -4.1374 3.4494 3.4494 3.7232 3.7232 4.9731 4.9731 6.7386 6.7386 6.8697 6.8697 6.9508 6.9508 7.4201 7.4201 7.4527 7.4527 7.6139 7.6139 7.6399 7.6399 7.7778 7.7778 8.3909 8.3909 8.4534 8.4534 14.0567 14.0567 14.1427 14.1427 14.7747 14.7747 14.8524 14.8524 k = 0.5000-0.0103 0.6051 ( 1708 PWs) bands (ev): -4.1373 -4.1373 3.4985 3.4985 3.6699 3.6699 4.9719 4.9719 6.7393 6.7393 6.8714 6.8714 6.9528 6.9528 7.4230 7.4230 7.4466 7.4466 7.6169 7.6169 7.6368 7.6368 7.7754 7.7754 8.3914 8.3914 8.4539 8.4539 14.1893 14.1893 14.3041 14.3041 14.6226 14.6226 14.6959 14.6959 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -4.1373 -4.1373 3.5240 3.5240 3.6431 3.6431 4.9715 4.9715 6.7395 6.7395 6.8720 6.8720 6.9535 6.9535 7.4244 7.4244 7.4442 7.4442 7.6181 7.6181 7.6355 7.6355 7.7746 7.7746 8.3915 8.3915 8.4540 8.4540 14.2568 14.2568 14.4393 14.4393 14.4953 14.4953 14.6156 14.6156 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -4.1373 -4.1373 3.5240 3.5240 3.6431 3.6431 4.9715 4.9715 6.7395 6.7395 6.8720 6.8720 6.9535 6.9535 7.4244 7.4244 7.4442 7.4442 7.6181 7.6181 7.6355 7.6355 7.7746 7.7746 8.3915 8.3915 8.4540 8.4540 14.2568 14.2568 14.4393 14.4393 14.4953 14.4953 14.6156 14.6156 k = 0.4938 0.0108 0.6124 ( 1708 PWs) bands (ev): -4.1376 -4.1376 3.5106 3.5106 3.6571 3.6571 4.9720 4.9720 6.7396 6.7396 6.8720 6.8720 6.9533 6.9533 7.4239 7.4239 7.4454 7.4454 7.6173 7.6173 7.6364 7.6364 7.7750 7.7750 8.3918 8.3918 8.4545 8.4545 14.1883 14.1883 14.3706 14.3706 14.5787 14.5787 14.6739 14.6739 k = 0.4875 0.0217 0.6124 ( 1708 PWs) bands (ev): -4.1382 -4.1382 3.4816 3.4816 3.6879 3.6879 4.9734 4.9734 6.7398 6.7398 6.8719 6.8719 6.9529 6.9529 7.4227 7.4227 7.4486 7.4486 7.6154 7.6154 7.6385 7.6385 7.7760 7.7760 8.3927 8.3927 8.4558 8.4558 14.0171 14.0171 14.3423 14.3423 14.6856 14.6856 14.7798 14.7798 k = 0.4813 0.0325 0.6124 ( 1701 PWs) bands (ev): -4.1392 -4.1392 3.4483 3.4483 3.7240 3.7240 4.9758 4.9758 6.7401 6.7401 6.8718 6.8718 6.9523 6.9523 7.4216 7.4216 7.4533 7.4533 7.6128 7.6128 7.6411 7.6411 7.7775 7.7775 8.3944 8.3944 8.4581 8.4581 13.8258 13.8258 14.3245 14.3245 14.7959 14.7959 14.9012 14.9012 k = 0.4750 0.0433 0.6124 ( 1699 PWs) bands (ev): -4.1405 -4.1405 3.4144 3.4144 3.7612 3.7612 4.9792 4.9792 6.7404 6.7404 6.8717 6.8717 6.9515 6.9515 7.4207 7.4207 7.4590 7.4590 7.6098 7.6098 7.6440 7.6440 7.7795 7.7795 8.3966 8.3966 8.4615 8.4615 13.6337 13.6337 14.3073 14.3073 14.9083 14.9083 15.0299 15.0299 k = 0.4688 0.0541 0.6124 ( 1695 PWs) bands (ev): -4.1420 -4.1420 3.3813 3.3813 3.7980 3.7980 4.9837 4.9837 6.7408 6.7408 6.8717 6.8717 6.9505 6.9505 7.4203 7.4203 7.4656 7.4656 7.6066 7.6066 7.6469 7.6469 7.7817 7.7817 8.3995 8.3995 8.4662 8.4662 13.4453 13.4453 14.2901 14.2901 15.0216 15.0216 15.1634 15.1634 k = 0.4625 0.0650 0.6124 ( 1699 PWs) bands (ev): -4.1437 -4.1437 3.3496 3.3496 3.8334 3.8334 4.9892 4.9892 6.7410 6.7410 6.8717 6.8717 6.9493 6.9493 7.4202 7.4202 7.4729 7.4729 7.6030 7.6030 7.6496 7.6496 7.7841 7.7841 8.4027 8.4027 8.4722 8.4722 13.2622 13.2622 14.2733 14.2733 15.1350 15.1350 15.3006 15.3006 k = 0.4562 0.0758 0.6124 ( 1697 PWs) bands (ev): -4.1455 -4.1455 3.3196 3.3196 3.8670 3.8670 4.9958 4.9958 6.7413 6.7413 6.8718 6.8718 6.9481 6.9481 7.4207 7.4207 7.4806 7.4806 7.5995 7.5995 7.6521 7.6521 7.7867 7.7867 8.4063 8.4063 8.4799 8.4799 13.0855 13.0855 14.2572 14.2572 15.2476 15.2476 15.4408 15.4408 k = 0.4500 0.0866 0.6124 ( 1696 PWs) bands (ev): -4.1474 -4.1474 3.2915 3.2915 3.8985 3.8985 5.0031 5.0031 6.7414 6.7414 6.8721 6.8721 6.9468 6.9468 7.4216 7.4216 7.4886 7.4886 7.5962 7.5962 7.6544 7.6544 7.7893 7.7893 8.4099 8.4099 8.4895 8.4895 12.9161 12.9161 14.2419 14.2419 15.3586 15.3586 15.5839 15.5839 k = 0.4437 0.0974 0.6124 ( 1697 PWs) bands (ev): -4.1494 -4.1494 3.2654 3.2654 3.9275 3.9275 5.0112 5.0112 6.7415 6.7415 6.8725 6.8725 6.9454 6.9454 7.4230 7.4230 7.4965 7.4965 7.5931 7.5931 7.6563 7.6563 7.7917 7.7917 8.4133 8.4133 8.5010 8.5010 12.7548 12.7548 14.2277 14.2277 15.4674 15.4674 15.7295 15.7295 k = 0.4375 0.1083 0.6124 ( 1699 PWs) bands (ev): -4.1513 -4.1513 3.2414 3.2414 3.9539 3.9539 5.0198 5.0198 6.7415 6.7415 6.8730 6.8730 6.9440 6.9440 7.4247 7.4247 7.5039 7.5039 7.5906 7.5906 7.6577 7.6577 7.7940 7.7940 8.4165 8.4165 8.5144 8.5144 12.6025 12.6025 14.2145 14.2145 15.5730 15.5730 15.8775 15.8775 k = 0.4313 0.1191 0.6124 ( 1697 PWs) bands (ev): -4.1532 -4.1532 3.2195 3.2195 3.9777 3.9777 5.0288 5.0288 6.7414 6.7414 6.8736 6.8736 6.9427 6.9427 7.4268 7.4268 7.5106 7.5106 7.5890 7.5890 7.6588 7.6588 7.7962 7.7962 8.4194 8.4194 8.5295 8.5295 12.4600 12.4600 14.2025 14.2025 15.6745 15.6745 16.0276 16.0276 k = 0.4250 0.1299 0.6124 ( 1697 PWs) bands (ev): -4.1550 -4.1550 3.1998 3.1998 3.9987 3.9987 5.0378 5.0378 6.7412 6.7412 6.8744 6.8744 6.9414 6.9414 7.4290 7.4290 7.5160 7.5160 7.5885 7.5885 7.6593 7.6593 7.7982 7.7982 8.4218 8.4218 8.5458 8.5458 12.3283 12.3283 14.1917 14.1917 15.7708 15.7708 16.1797 16.1797 k = 0.4188 0.1407 0.6124 ( 1701 PWs) bands (ev): -4.1566 -4.1566 3.1823 3.1823 4.0171 4.0171 5.0466 5.0466 6.7410 6.7410 6.8752 6.8752 6.9401 6.9401 7.4315 7.4315 7.5198 7.5198 7.5894 7.5894 7.6593 7.6593 7.7999 7.7999 8.4239 8.4239 8.5629 8.5629 12.2084 12.2084 14.1821 14.1821 15.8607 15.8607 16.3334 16.3334 k = 0.4125 0.1516 0.6124 ( 1701 PWs) bands (ev): -4.1581 -4.1581 3.1671 3.1671 4.0327 4.0327 5.0549 5.0549 6.7407 6.7407 6.8760 6.8760 6.9389 6.9389 7.4340 7.4340 7.5221 7.5221 7.5917 7.5917 7.6589 7.6589 7.8014 7.8014 8.4257 8.4257 8.5800 8.5800 12.1014 12.1014 14.1737 14.1737 15.9430 15.9430 16.4885 16.4885 k = 0.4062 0.1624 0.6124 ( 1700 PWs) bands (ev): -4.1594 -4.1594 3.1542 3.1542 4.0458 4.0458 5.0624 5.0624 6.7405 6.7405 6.8769 6.8769 6.9378 6.9378 7.4364 7.4364 7.5230 7.5230 7.5951 7.5951 7.6581 7.6581 7.8027 7.8027 8.4272 8.4272 8.5964 8.5964 12.0084 12.0084 14.1666 14.1666 16.0162 16.0162 16.6444 16.6444 k = 0.4000 0.1732 0.6124 ( 1698 PWs) bands (ev): -4.1605 -4.1605 3.1437 3.1437 4.0564 4.0564 5.0689 5.0689 6.7402 6.7402 6.8777 6.8777 6.9369 6.9369 7.4387 7.4387 7.5230 7.5230 7.5990 7.5990 7.6569 7.6569 7.8038 7.8038 8.4283 8.4283 8.6114 8.6114 11.9304 11.9304 14.1608 14.1608 16.0788 16.0788 16.8003 16.8003 k = 0.3937 0.1840 0.6124 ( 1696 PWs) bands (ev): -4.1614 -4.1614 3.1354 3.1354 4.0645 4.0645 5.0743 5.0743 6.7400 6.7400 6.8783 6.8783 6.9362 6.9362 7.4407 7.4407 7.5224 7.5224 7.6030 7.6030 7.6555 7.6555 7.8046 7.8046 8.4293 8.4293 8.6241 8.6241 11.8684 11.8684 14.1562 14.1562 16.1294 16.1294 16.9546 16.9546 k = 0.3875 0.1949 0.6124 ( 1696 PWs) bands (ev): -4.1621 -4.1621 3.1295 3.1295 4.0703 4.0703 5.0782 5.0782 6.7399 6.7399 6.8789 6.8789 6.9357 6.9357 7.4423 7.4423 7.5216 7.5216 7.6063 7.6063 7.6542 7.6542 7.8051 7.8051 8.4299 8.4299 8.6337 8.6337 11.8235 11.8235 14.1530 14.1530 16.1667 16.1667 17.1033 17.1033 k = 0.3812 0.2057 0.6124 ( 1705 PWs) bands (ev): -4.1625 -4.1625 3.1260 3.1260 4.0737 4.0737 5.0806 5.0806 6.7396 6.7396 6.8791 6.8791 6.9353 6.9353 7.4431 7.4431 7.5210 7.5210 7.6086 7.6086 7.6531 7.6531 7.8054 7.8054 8.4302 8.4302 8.6398 8.6398 11.7962 11.7962 14.1510 14.1510 16.1895 16.1895 17.2333 17.2333 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.3685 0.2128 0.6018 ( 1696 PWs) bands (ev): -4.1675 -4.1675 3.1725 3.1725 4.0092 4.0092 5.0791 5.0791 6.7476 6.7476 6.8926 6.8926 6.9480 6.9480 7.4465 7.4465 7.5183 7.5183 7.5955 7.5955 7.6520 7.6520 7.7970 7.7970 8.4351 8.4351 8.6751 8.6751 11.8029 11.8029 14.3476 14.3476 16.0861 16.0861 17.1853 17.1853 k = 0.3621 0.2090 0.5913 ( 1696 PWs) bands (ev): -4.1732 -4.1732 3.2220 3.2220 3.9459 3.9459 5.0767 5.0767 6.7556 6.7556 6.9049 6.9049 6.9610 6.9610 7.4489 7.4489 7.5127 7.5127 7.5848 7.5848 7.6527 7.6527 7.7896 7.7896 8.4401 8.4401 8.7094 8.7094 11.8194 11.8194 14.5393 14.5393 15.9761 15.9761 17.0865 17.0865 k = 0.3556 0.2053 0.5807 ( 1696 PWs) bands (ev): -4.1798 -4.1798 3.2729 3.2729 3.8852 3.8852 5.0742 5.0742 6.7638 6.7638 6.9165 6.9165 6.9742 6.9742 7.4503 7.4503 7.5037 7.5037 7.5783 7.5783 7.6545 7.6545 7.7840 7.7840 8.4452 8.4452 8.7445 8.7445 11.8363 11.8363 14.7208 14.7208 15.8676 15.8676 17.0045 17.0045 k = 0.3491 0.2016 0.5701 ( 1700 PWs) bands (ev): -4.1872 -4.1872 3.3252 3.3252 3.8277 3.8277 5.0716 5.0716 6.7721 6.7721 6.9271 6.9271 6.9876 6.9876 7.4495 7.4495 7.4932 7.4932 7.5754 7.5754 7.6568 7.6568 7.7806 7.7806 8.4506 8.4506 8.7805 8.7805 11.8537 11.8537 14.8854 14.8854 15.7613 15.7613 16.9455 16.9455 k = 0.3427 0.1978 0.5596 ( 1700 PWs) bands (ev): -4.1955 -4.1955 3.3782 3.3782 3.7740 3.7740 5.0689 5.0689 6.7803 6.7803 6.9371 6.9371 7.0015 7.0015 7.4439 7.4439 7.4848 7.4848 7.5749 7.5749 7.6589 7.6589 7.7805 7.7805 8.4564 8.4564 8.8174 8.8174 11.8713 11.8713 15.0241 15.0241 15.6580 15.6580 16.9176 16.9176 k = 0.3362 0.1941 0.5490 ( 1700 PWs) bands (ev): -4.2048 -4.2048 3.4313 3.4313 3.7250 3.7250 5.0661 5.0661 6.7883 6.7883 6.9464 6.9464 7.0158 7.0158 7.4319 7.4319 7.4811 7.4811 7.5757 7.5757 7.6602 7.6602 7.7842 7.7842 8.4625 8.4625 8.8549 8.8549 11.8892 11.8892 15.1267 15.1267 15.5594 15.5594 16.9295 16.9295 k = 0.3297 0.1904 0.5385 ( 1700 PWs) bands (ev): -4.2151 -4.2151 3.4821 3.4821 3.6829 3.6829 5.0631 5.0631 6.7959 6.7959 6.9551 6.9551 7.0306 7.0306 7.4153 7.4153 7.4812 7.4812 7.5772 7.5772 7.6605 7.6605 7.7921 7.7921 8.4690 8.4690 8.8932 8.8932 11.9070 11.9070 15.1831 15.1831 15.4690 15.4690 16.9864 16.9864 k = 0.3233 0.1866 0.5279 ( 1700 PWs) bands (ev): -4.2265 -4.2265 3.5231 3.5231 3.6555 3.6555 5.0600 5.0600 6.8029 6.8029 6.9636 6.9636 7.0458 7.0458 7.3965 7.3965 7.4830 7.4830 7.5787 7.5787 7.6601 7.6601 7.8041 7.8041 8.4759 8.4759 8.9320 8.9320 11.9246 11.9246 15.1867 15.1867 15.3925 15.3925 17.0371 17.0371 k = 0.3168 0.1829 0.5173 ( 1700 PWs) bands (ev): -4.2389 -4.2389 3.5348 3.5348 3.6622 3.6622 5.0567 5.0567 6.8092 6.8092 6.9720 6.9720 7.0614 7.0614 7.3767 7.3767 7.4857 7.4857 7.5799 7.5799 7.6595 7.6595 7.8197 7.8197 8.4832 8.4832 8.9715 8.9715 11.9418 11.9418 15.1421 15.1421 15.3306 15.3306 16.9843 16.9843 k = 0.3103 0.1792 0.5068 ( 1696 PWs) bands (ev): -4.2523 -4.2523 3.5171 3.5171 3.7031 3.7031 5.0533 5.0533 6.8145 6.8145 6.9805 6.9805 7.0775 7.0775 7.3566 7.3566 7.4889 7.4889 7.5807 7.5807 7.6593 7.6593 7.8384 7.8384 8.4910 8.4910 9.0115 9.0115 11.9583 11.9583 15.0686 15.0686 15.2723 15.2723 16.9300 16.9300 k = 0.3039 0.1754 0.4962 ( 1696 PWs) bands (ev): -4.2669 -4.2669 3.4912 3.4912 3.7568 3.7568 5.0498 5.0498 6.8187 6.8187 6.9895 6.9895 7.0934 7.0934 7.3367 7.3367 7.4926 7.4926 7.5808 7.5808 7.6600 7.6600 7.8594 7.8594 8.4993 8.4993 9.0519 9.0519 11.9739 11.9739 14.9836 14.9836 15.2088 15.2088 16.8796 16.8796 k = 0.2974 0.1717 0.4857 ( 1704 PWs) bands (ev): -4.2826 -4.2826 3.4656 3.4656 3.8148 3.8148 5.0460 5.0460 6.8215 6.8215 6.9989 6.9989 7.1089 7.1089 7.3177 7.3177 7.4965 7.4965 7.5805 7.5805 7.6618 7.6618 7.8823 7.8823 8.5081 8.5081 9.0927 9.0927 11.9881 11.9881 14.8949 14.8949 15.1393 15.1393 16.8334 16.8334 k = 0.2909 0.1680 0.4751 ( 1708 PWs) bands (ev): -4.2994 -4.2994 3.4428 3.4428 3.8745 3.8745 5.0421 5.0421 6.8230 6.8230 7.0087 7.0087 7.1239 7.1239 7.3002 7.3002 7.5006 7.5006 7.5801 7.5801 7.6648 7.6648 7.9070 7.9070 8.5174 8.5174 9.1339 9.1339 12.0006 12.0006 14.8055 14.8055 15.0658 15.0658 16.7917 16.7917 k = 0.2845 0.1642 0.4646 ( 1708 PWs) bands (ev): -4.3173 -4.3173 3.4235 3.4235 3.9350 3.9350 5.0381 5.0381 6.8232 6.8232 7.0188 7.0188 7.1376 7.1376 7.2854 7.2854 7.5051 7.5051 7.5800 7.5800 7.6690 7.6690 7.9330 7.9330 8.5274 8.5274 9.1753 9.1753 12.0111 12.0111 14.7169 14.7169 14.9907 14.9907 16.7544 16.7544 k = 0.2780 0.1605 0.4540 ( 1708 PWs) bands (ev): -4.3362 -4.3362 3.4081 3.4081 3.9955 3.9955 5.0339 5.0339 6.8221 6.8221 7.0285 7.0285 7.1489 7.1489 7.2749 7.2749 7.5098 7.5098 7.5807 7.5807 7.6742 7.6742 7.9601 7.9601 8.5381 8.5381 9.2170 9.2170 12.0190 12.0190 14.6297 14.6297 14.9160 14.9160 16.7218 16.7218 k = 0.2716 0.1568 0.4434 ( 1704 PWs) bands (ev): -4.3562 -4.3562 3.3969 3.3969 4.0558 4.0558 5.0296 5.0296 6.8198 6.8198 7.0371 7.0371 7.1568 7.1568 7.2705 7.2705 7.5149 7.5149 7.5825 7.5825 7.6803 7.6803 7.9881 7.9881 8.5495 8.5495 9.2587 9.2587 12.0238 12.0238 14.5444 14.5444 14.8435 14.8435 16.6936 16.6936 k = 0.2651 0.1530 0.4329 ( 1704 PWs) bands (ev): -4.3772 -4.3772 3.3899 3.3899 4.1154 4.1154 5.0251 5.0251 6.8164 6.8164 7.0431 7.0431 7.1617 7.1617 7.2732 7.2732 7.5199 7.5199 7.5859 7.5859 7.6871 7.6871 8.0169 8.0169 8.5617 8.5617 9.3005 9.3005 12.0251 12.0251 14.4610 14.4610 14.7745 14.7745 16.6681 16.6681 k = 0.2586 0.1493 0.4223 ( 1706 PWs) bands (ev): -4.3992 -4.3992 3.3870 3.3870 4.1740 4.1740 5.0204 5.0204 6.8120 6.8120 7.0448 7.0448 7.1661 7.1661 7.2823 7.2823 7.5249 7.5249 7.5910 7.5910 7.6945 7.6945 8.0462 8.0462 8.5749 8.5749 9.3422 9.3422 12.0224 12.0224 14.3797 14.3797 14.7100 14.7100 16.5620 16.5620 k = 0.2522 0.1456 0.4118 ( 1696 PWs) bands (ev): -4.4220 -4.4220 3.3884 3.3884 4.2313 4.2313 5.0157 5.0157 6.8068 6.8068 7.0411 7.0411 7.1730 7.1730 7.2961 7.2961 7.5302 7.5302 7.5983 7.5983 7.7025 7.7025 8.0761 8.0761 8.5890 8.5890 9.3840 9.3840 12.0152 12.0152 14.3006 14.3006 14.6510 14.6510 16.4275 16.4275 k = 0.2457 0.1418 0.4012 ( 1696 PWs) bands (ev): -4.4458 -4.4458 3.3940 3.3940 4.2870 4.2870 5.0108 5.0108 6.8009 6.8009 7.0317 7.0317 7.1836 7.1836 7.3128 7.3128 7.5358 7.5358 7.6075 7.6075 7.7110 7.7110 8.1064 8.1064 8.6043 8.6043 9.4254 9.4254 12.0032 12.0032 14.2236 14.2236 14.5982 14.5982 16.2942 16.2942 k = 0.2392 0.1381 0.3907 ( 1696 PWs) bands (ev): -4.4703 -4.4703 3.4036 3.4036 4.3409 4.3409 5.0058 5.0058 6.7942 6.7942 7.0182 7.0182 7.1980 7.1980 7.3314 7.3314 7.5418 7.5418 7.6186 7.6186 7.7200 7.7200 8.1370 8.1370 8.6209 8.6209 9.4666 9.4666 11.9859 11.9859 14.1489 14.1489 14.5520 14.5520 16.1626 16.1626 k = 0.2328 0.1344 0.3801 ( 1704 PWs) bands (ev): -4.4955 -4.4955 3.4173 3.4173 4.3926 4.3926 5.0006 5.0006 6.7870 6.7870 7.0017 7.0017 7.2152 7.2152 7.3513 7.3513 7.5482 7.5482 7.6316 7.6316 7.7294 7.7294 8.1679 8.1679 8.6388 8.6388 9.5075 9.5075 11.9632 11.9632 14.0764 14.0764 14.5127 14.5127 16.0328 16.0328 k = 0.2263 0.1307 0.3695 ( 1700 PWs) bands (ev): -4.5213 -4.5213 3.4349 3.4349 4.4418 4.4418 4.9954 4.9954 6.7794 6.7794 6.9835 6.9835 7.2347 7.2347 7.3722 7.3722 7.5551 7.5551 7.6466 7.6466 7.7396 7.7396 8.1991 8.1991 8.6584 8.6584 9.5479 9.5479 11.9351 11.9351 14.0061 14.0061 14.4803 14.4803 15.9049 15.9049 k = 0.2198 0.1269 0.3590 ( 1700 PWs) bands (ev): -4.5478 -4.5478 3.4562 3.4562 4.4885 4.4885 4.9900 4.9900 6.7713 6.7713 6.9643 6.9643 7.2557 7.2557 7.3939 7.3939 7.5625 7.5625 7.6632 7.6632 7.7505 7.7505 8.2306 8.2306 8.6798 8.6798 9.5879 9.5879 11.9014 11.9014 13.9380 13.9380 14.4546 14.4546 15.7790 15.7790 k = 0.2134 0.1232 0.3484 ( 1712 PWs) bands (ev): -4.5747 -4.5747 3.4813 3.4813 4.5322 4.5322 4.9845 4.9845 6.7630 6.7630 6.9444 6.9444 7.2778 7.2778 7.4159 7.4159 7.5703 7.5703 7.6811 7.6811 7.7623 7.7623 8.2621 8.2621 8.7030 8.7030 9.6272 9.6272 11.8624 11.8624 13.8722 13.8722 14.4352 14.4352 15.6551 15.6551 k = 0.2069 0.1195 0.3379 ( 1708 PWs) bands (ev): -4.6019 -4.6019 3.5099 3.5099 4.5730 4.5730 4.9791 4.9791 6.7544 6.7544 6.9244 6.9244 7.3008 7.3008 7.4386 7.4386 7.5787 7.5787 7.7000 7.7000 7.7753 7.7753 8.2939 8.2939 8.7286 8.7286 9.6660 9.6660 11.8185 11.8185 13.8088 13.8088 14.4214 14.4214 15.5334 15.5334 k = 0.2004 0.1157 0.3273 ( 1708 PWs) bands (ev): -4.6295 -4.6295 3.5418 3.5418 4.6106 4.6106 4.9736 4.9736 6.7456 6.7456 6.9042 6.9042 7.3245 7.3245 7.4618 7.4618 7.5876 7.5876 7.7194 7.7194 7.7898 7.7898 8.3260 8.3260 8.7568 8.7568 9.7040 9.7040 11.7699 11.7699 13.7477 13.7477 14.4125 14.4125 15.4140 15.4140 k = 0.1940 0.1120 0.3167 ( 1708 PWs) bands (ev): -4.6573 -4.6573 3.5769 3.5769 4.6450 4.6450 4.9680 4.9680 6.7366 6.7366 6.8841 6.8841 7.3485 7.3485 7.4852 7.4852 7.5970 7.5970 7.7386 7.7386 7.8062 7.8062 8.3582 8.3582 8.7877 8.7877 9.7412 9.7412 11.7171 11.7171 13.6891 13.6891 14.4074 14.4074 15.2969 15.2969 k = 0.1875 0.1083 0.3062 ( 1704 PWs) bands (ev): -4.6852 -4.6852 3.6151 3.6151 4.6761 4.6761 4.9626 4.9626 6.7276 6.7276 6.8643 6.8643 7.3727 7.3727 7.5088 7.5088 7.6070 7.6070 7.7572 7.7572 7.8247 7.8247 8.3907 8.3907 8.8218 8.8218 9.7776 9.7776 11.6607 11.6607 13.6330 13.6330 14.4050 14.4050 15.1822 15.1822 k = 0.1810 0.1045 0.2956 ( 1706 PWs) bands (ev): -4.7132 -4.7132 3.6560 3.6560 4.7039 4.7039 4.9571 4.9571 6.7184 6.7184 6.8447 6.8447 7.3970 7.3970 7.5322 7.5322 7.6174 7.6174 7.7749 7.7749 7.8453 7.8453 8.4232 8.4232 8.8592 8.8592 9.8131 9.8131 11.6012 11.6012 13.5796 13.5796 14.4041 14.4041 15.0700 15.0700 k = 0.1746 0.1008 0.2851 ( 1704 PWs) bands (ev): -4.7411 -4.7411 3.6996 3.6996 4.7284 4.7284 4.9518 4.9518 6.7092 6.7092 6.8256 6.8256 7.4210 7.4210 7.5551 7.5551 7.6286 7.6286 7.7918 7.7918 7.8678 7.8678 8.4559 8.4559 8.9003 8.9003 9.8476 9.8476 11.5391 11.5391 13.5288 13.5288 14.4033 14.4033 14.9605 14.9605 k = 0.1681 0.0971 0.2745 ( 1714 PWs) bands (ev): -4.7688 -4.7688 3.7454 3.7454 4.7497 4.7497 4.9464 4.9464 6.7001 6.7001 6.8068 6.8068 7.4447 7.4447 7.5770 7.5770 7.6406 7.6406 7.8081 7.8081 7.8914 7.8914 8.4885 8.4885 8.9452 8.9452 9.8810 9.8810 11.4750 11.4750 13.4809 13.4809 14.4015 14.4015 14.8538 14.8538 k = 0.1616 0.0933 0.2640 ( 1714 PWs) bands (ev): -4.7963 -4.7963 3.7935 3.7935 4.7680 4.7680 4.9413 4.9413 6.6910 6.6910 6.7886 6.7886 7.4680 7.4680 7.5975 7.5975 7.6540 7.6540 7.8244 7.8244 7.9157 7.9157 8.5213 8.5213 8.9940 8.9940 9.9135 9.9135 11.4093 11.4093 13.4359 13.4359 14.3970 14.3970 14.7501 14.7501 k = 0.1552 0.0896 0.2534 ( 1713 PWs) bands (ev): -4.8234 -4.8234 3.8434 3.8434 4.7833 4.7833 4.9364 4.9364 6.6819 6.6819 6.7708 6.7708 7.4908 7.4908 7.6161 7.6161 7.6688 7.6688 7.8409 7.8409 7.9401 7.9401 8.5542 8.5542 9.0469 9.0469 9.9447 9.9447 11.3427 11.3427 13.3939 13.3939 14.3884 14.3884 14.6499 14.6499 k = 0.1487 0.0859 0.2428 ( 1717 PWs) bands (ev): -4.8501 -4.8501 3.8950 3.8950 4.7958 4.7958 4.9317 4.9317 6.6730 6.6730 6.7537 6.7537 7.5129 7.5129 7.6323 7.6323 7.6852 7.6852 7.8578 7.8578 7.9640 7.9640 8.5871 8.5871 9.1037 9.1037 9.9749 9.9749 11.2754 11.2754 13.3550 13.3550 14.3738 14.3738 14.5541 14.5541 k = 0.1422 0.0821 0.2323 ( 1721 PWs) bands (ev): -4.8763 -4.8763 3.9480 3.9480 4.8058 4.8058 4.9273 4.9273 6.6642 6.6642 6.7371 6.7371 7.5343 7.5343 7.6464 7.6464 7.7027 7.7027 7.8753 7.8753 7.9871 7.9871 8.6200 8.6200 9.1643 9.1643 10.0038 10.0038 11.2081 11.2081 13.3194 13.3194 14.3498 14.3498 14.4652 14.4652 k = 0.1358 0.0784 0.2217 ( 1717 PWs) bands (ev): -4.9019 -4.9019 4.0020 4.0020 4.8134 4.8134 4.9231 4.9231 6.6556 6.6556 6.7212 6.7212 7.5549 7.5549 7.6588 7.6588 7.7209 7.7209 7.8937 7.8937 8.0094 8.0094 8.6529 8.6529 9.2283 9.2283 10.0316 10.0316 11.1411 11.1411 13.2872 13.2872 14.3082 14.3082 14.3906 14.3906 k = 0.1293 0.0747 0.2112 ( 1717 PWs) bands (ev): -4.9269 -4.9269 4.0569 4.0569 4.8189 4.8189 4.9191 4.9191 6.6473 6.6473 6.7060 6.7060 7.5747 7.5747 7.6700 7.6700 7.7390 7.7390 7.9128 7.9128 8.0305 8.0305 8.6857 8.6857 9.2953 9.2953 10.0581 10.0581 11.0748 11.0748 13.2585 13.2585 14.2423 14.2423 14.3367 14.3367 k = 0.1228 0.0709 0.2006 ( 1721 PWs) bands (ev): -4.9511 -4.9511 4.1121 4.1121 4.8225 4.8225 4.9153 4.9153 6.6391 6.6391 6.6915 6.6915 7.5935 7.5935 7.6803 7.6803 7.7566 7.7566 7.9324 7.9324 8.0501 8.0501 8.7183 8.7183 9.3649 9.3649 10.0833 10.0833 11.0096 11.0096 13.2335 13.2335 14.1644 14.1644 14.2911 14.2911 k = 0.1164 0.0672 0.1900 ( 1713 PWs) bands (ev): -4.9745 -4.9745 4.1676 4.1676 4.8246 4.8246 4.9116 4.9116 6.6314 6.6314 6.6777 6.6777 7.6116 7.6116 7.6898 7.6898 7.7738 7.7738 7.9528 7.9528 8.0685 8.0685 8.7508 8.7508 9.4364 9.4364 10.1073 10.1073 10.9459 10.9459 13.2122 13.2122 14.0850 14.0850 14.2436 14.2436 k = 0.1099 0.0635 0.1795 ( 1713 PWs) bands (ev): -4.9970 -4.9970 4.2228 4.2228 4.8255 4.8255 4.9081 4.9081 6.6238 6.6238 6.6645 6.6645 7.6286 7.6286 7.6986 7.6986 7.7899 7.7899 7.9736 7.9736 8.0854 8.0854 8.7831 8.7831 9.5093 9.5093 10.1300 10.1300 10.8840 10.8840 13.1948 13.1948 14.0072 14.0072 14.1914 14.1914 k = 0.1034 0.0597 0.1689 ( 1717 PWs) bands (ev): -5.0186 -5.0186 4.2776 4.2776 4.8254 4.8254 4.9046 4.9046 6.6164 6.6164 6.6520 6.6520 7.6444 7.6444 7.7067 7.7067 7.8052 7.8052 7.9947 7.9947 8.1011 8.1011 8.8150 8.8150 9.5826 9.5826 10.1514 10.1514 10.8242 10.8242 13.1814 13.1814 13.9323 13.9323 14.1343 14.1343 k = 0.0970 0.0560 0.1584 ( 1717 PWs) bands (ev): -5.0392 -5.0392 4.3314 4.3314 4.8246 4.8246 4.9011 4.9011 6.6094 6.6094 6.6402 6.6402 7.6594 7.6594 7.7143 7.7143 7.8196 7.8196 8.0158 8.0158 8.1155 8.1155 8.8464 8.8464 9.6557 9.6557 10.1716 10.1716 10.7670 10.7670 13.1720 13.1720 13.8607 13.8607 14.0726 14.0726 k = 0.0905 0.0523 0.1478 ( 1717 PWs) bands (ev): -5.0587 -5.0587 4.3839 4.3839 4.8233 4.8233 4.8976 4.8976 6.6027 6.6027 6.6292 6.6292 7.6734 7.6734 7.7214 7.7214 7.8332 7.8332 8.0366 8.0366 8.1286 8.1286 8.8772 8.8772 9.7278 9.7278 10.1905 10.1905 10.7126 10.7126 13.1666 13.1666 13.7928 13.7928 14.0074 14.0074 k = 0.0841 0.0485 0.1373 ( 1721 PWs) bands (ev): -5.0771 -5.0771 4.4347 4.4347 4.8219 4.8219 4.8941 4.8941 6.5963 6.5963 6.6190 6.6190 7.6864 7.6864 7.7278 7.7278 7.8457 7.8457 8.0571 8.0571 8.1405 8.1405 8.9071 8.9071 9.7980 9.7980 10.2081 10.2081 10.6614 10.6614 13.1650 13.1650 13.7286 13.7286 13.9399 13.9399 k = 0.0776 0.0448 0.1267 ( 1721 PWs) bands (ev): -5.0943 -5.0943 4.4834 4.4834 4.8205 4.8205 4.8906 4.8906 6.5904 6.5904 6.6095 6.6095 7.6984 7.6984 7.7338 7.7338 7.8575 7.8575 8.0769 8.0769 8.1513 8.1513 8.9360 8.9360 9.8655 9.8655 10.2246 10.2246 10.6136 10.6136 13.1672 13.1672 13.6685 13.6685 13.8712 13.8712 k = 0.0711 0.0411 0.1161 ( 1721 PWs) bands (ev): -5.1104 -5.1104 4.5294 4.5294 4.8193 4.8193 4.8872 4.8872 6.5849 6.5849 6.6007 6.6007 7.7095 7.7095 7.7393 7.7393 7.8684 7.8684 8.0960 8.0960 8.1610 8.1610 8.9636 8.9636 9.9294 9.9294 10.2400 10.2400 10.5697 10.5697 13.1727 13.1727 13.6125 13.6125 13.8026 13.8026 k = 0.0647 0.0373 0.1056 ( 1721 PWs) bands (ev): -5.1251 -5.1251 4.5723 4.5723 4.8186 4.8186 4.8839 4.8839 6.5798 6.5798 6.5927 6.5927 7.7196 7.7196 7.7443 7.7443 7.8783 7.8783 8.1140 8.1140 8.1697 8.1697 8.9897 8.9897 9.9889 9.9889 10.2544 10.2544 10.5300 10.5300 13.1811 13.1811 13.5610 13.5610 13.7356 13.7356 k = 0.0582 0.0336 0.0950 ( 1721 PWs) bands (ev): -5.1386 -5.1386 4.6115 4.6115 4.8188 4.8188 4.8807 4.8807 6.5751 6.5751 6.5855 6.5855 7.7287 7.7287 7.7488 7.7488 7.8874 7.8874 8.1308 8.1308 8.1775 8.1775 9.0141 9.0141 10.0429 10.0429 10.2682 10.2682 10.4946 10.4946 13.1916 13.1916 13.5142 13.5142 13.6713 13.6713 k = 0.0517 0.0299 0.0845 ( 1717 PWs) bands (ev): -5.1508 -5.1508 4.6462 4.6462 4.8202 4.8202 4.8777 4.8777 6.5710 6.5710 6.5790 6.5790 7.7370 7.7370 7.7529 7.7529 7.8956 7.8956 8.1464 8.1464 8.1843 8.1843 9.0365 9.0365 10.0904 10.0904 10.2816 10.2816 10.4640 10.4640 13.2033 13.2033 13.4724 13.4724 13.6111 13.6111 k = 0.0453 0.0261 0.0739 ( 1715 PWs) bands (ev): -5.1616 -5.1616 4.6759 4.6759 4.8233 4.8233 4.8751 4.8751 6.5673 6.5673 6.5733 6.5733 7.7441 7.7441 7.7564 7.7564 7.9028 7.9028 8.1605 8.1605 8.1902 8.1902 9.0566 9.0566 10.1303 10.1303 10.2953 10.2953 10.4383 10.4383 13.2147 13.2147 13.4366 13.4366 13.5562 13.5562 k = 0.0388 0.0224 0.0633 ( 1719 PWs) bands (ev): -5.1710 -5.1710 4.6998 4.6998 4.8283 4.8283 4.8726 4.8726 6.5640 6.5640 6.5684 6.5684 7.7502 7.7502 7.7593 7.7593 7.9089 7.9089 8.1729 8.1729 8.1953 8.1953 9.0744 9.0744 10.1615 10.1615 10.3098 10.3098 10.4176 10.4176 13.2238 13.2238 13.4076 13.4076 13.5076 13.5076 k = 0.0323 0.0187 0.0528 ( 1711 PWs) bands (ev): -5.1790 -5.1790 4.7178 4.7178 4.8354 4.8354 4.8706 4.8706 6.5612 6.5612 6.5643 6.5643 7.7555 7.7555 7.7619 7.7619 7.9143 7.9143 8.1837 8.1837 8.1996 8.1996 9.0896 9.0896 10.1839 10.1839 10.3251 10.3251 10.4018 10.4018 13.2287 13.2287 13.3869 13.3869 13.4661 13.4661 k = 0.0259 0.0149 0.0422 ( 1707 PWs) bands (ev): -5.1856 -5.1856 4.7303 4.7303 4.8437 4.8437 4.8687 4.8687 6.5589 6.5589 6.5609 6.5609 7.7600 7.7600 7.7641 7.7641 7.9187 7.9187 8.1927 8.1927 8.2031 8.2031 9.1022 9.1022 10.1983 10.1983 10.3404 10.3404 10.3904 10.3904 13.2281 13.2281 13.3752 13.3752 13.4321 13.4321 k = 0.0194 0.0112 0.0317 ( 1699 PWs) bands (ev): -5.1907 -5.1907 4.7384 4.7384 4.8522 4.8522 4.8674 4.8674 6.5571 6.5571 6.5582 6.5582 7.7634 7.7634 7.7657 7.7657 7.9221 7.9221 8.1999 8.1999 8.2058 8.2058 9.1120 9.1120 10.2068 10.2068 10.3543 10.3543 10.3827 10.3827 13.2230 13.2230 13.3709 13.3709 13.4059 13.4059 k = 0.0129 0.0075 0.0211 ( 1691 PWs) bands (ev): -5.1944 -5.1944 4.7433 4.7433 4.8593 4.8593 4.8664 4.8664 6.5559 6.5559 6.5563 6.5563 7.7658 7.7658 7.7668 7.7668 7.9245 7.9245 8.2052 8.2052 8.2078 8.2078 9.1190 9.1190 10.2112 10.2112 10.3653 10.3653 10.3780 10.3780 13.2164 13.2164 13.3708 13.3708 13.3873 13.3873 k = 0.0065 0.0037 0.0106 ( 1687 PWs) bands (ev): -5.1966 -5.1966 4.7459 4.7459 4.8640 4.8640 4.8658 4.8658 6.5551 6.5551 6.5552 6.5552 7.7673 7.7673 7.7675 7.7675 7.9260 7.9260 8.2083 8.2083 8.2089 8.2089 9.1233 9.1233 10.2132 10.2132 10.3723 10.3723 10.3755 10.3755 13.2112 13.2112 13.3721 13.3721 13.3763 13.3763 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -5.1973 -5.1973 4.7467 4.7467 4.8656 4.8656 4.8656 4.8656 6.5548 6.5548 6.5548 6.5548 7.7677 7.7677 7.7677 7.7677 7.9265 7.9265 8.2093 8.2093 8.2093 8.2093 9.1247 9.1247 10.2137 10.2137 10.3747 10.3747 10.3747 10.3747 13.2093 13.2093 13.3727 13.3727 13.3727 13.3727 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -5.1973 -5.1973 4.7467 4.7467 4.8656 4.8656 4.8656 4.8656 6.5548 6.5548 6.5548 6.5548 7.7677 7.7677 7.7677 7.7677 7.9265 7.9265 8.2093 8.2093 8.2093 8.2093 9.1247 9.1247 10.2137 10.2137 10.3747 10.3747 10.3747 10.3747 13.2093 13.2093 13.3727 13.3727 13.3727 13.3727 k = 0.0104 0.0060 0.0043 ( 1687 PWs) bands (ev): -5.1966 -5.1966 4.7459 4.7459 4.8641 4.8641 4.8658 4.8658 6.5551 6.5551 6.5551 6.5551 7.7673 7.7673 7.7675 7.7675 7.9260 7.9260 8.2086 8.2086 8.2087 8.2087 9.1233 9.1233 10.2132 10.2132 10.3731 10.3731 10.3748 10.3748 13.2112 13.2112 13.3724 13.3724 13.3759 13.3759 k = 0.0208 0.0120 0.0085 ( 1687 PWs) bands (ev): -5.1944 -5.1944 4.7435 4.7435 4.8596 4.8596 4.8664 4.8664 6.5560 6.5560 6.5561 6.5561 7.7660 7.7660 7.7667 7.7667 7.9246 7.9246 8.2063 8.2063 8.2068 8.2068 9.1192 9.1192 10.2116 10.2116 10.3681 10.3681 10.3751 10.3751 13.2166 13.2166 13.3719 13.3719 13.3856 13.3856 k = 0.0312 0.0180 0.0128 ( 1702 PWs) bands (ev): -5.1909 -5.1909 4.7386 4.7386 4.8525 4.8525 4.8672 4.8672 6.5575 6.5575 6.5578 6.5578 7.7638 7.7638 7.7654 7.7654 7.9222 7.9222 8.2025 8.2025 8.2036 8.2036 9.1122 9.1122 10.2085 10.2085 10.3600 10.3600 10.3757 10.3757 13.2245 13.2245 13.3726 13.3726 13.4016 13.4016 k = 0.0417 0.0241 0.0170 ( 1708 PWs) bands (ev): -5.1859 -5.1859 4.7308 4.7308 4.8442 4.8442 4.8686 4.8686 6.5596 6.5596 6.5600 6.5600 7.7607 7.7607 7.7637 7.7637 7.9189 7.9189 8.1972 8.1972 8.1991 8.1991 9.1024 9.1024 10.2039 10.2039 10.3488 10.3488 10.3772 10.3772 13.2333 13.2333 13.3767 13.3767 13.4237 13.4237 k = 0.0521 0.0301 0.0213 ( 1714 PWs) bands (ev): -5.1795 -5.1795 4.7187 4.7187 4.8360 4.8360 4.8704 4.8704 6.5621 6.5621 6.5629 6.5629 7.7566 7.7566 7.7613 7.7613 7.9145 7.9145 8.1906 8.1906 8.1936 8.1936 9.0897 9.0897 10.1974 10.1974 10.3349 10.3349 10.3797 10.3797 13.2411 13.2411 13.3869 13.3869 13.4516 13.4516 k = 0.0625 0.0361 0.0255 ( 1711 PWs) bands (ev): -5.1717 -5.1717 4.7012 4.7012 4.8291 4.8291 4.8726 4.8726 6.5654 6.5654 6.5664 6.5664 7.7520 7.7520 7.7585 7.7585 7.9093 7.9093 8.1828 8.1828 8.1868 8.1868 9.0739 9.0739 10.1887 10.1887 10.3184 10.3184 10.3835 10.3835 13.2465 13.2465 13.4052 13.4052 13.4849 13.4849 k = 0.0729 0.0421 0.0298 ( 1711 PWs) bands (ev): -5.1625 -5.1625 4.6776 4.6776 4.8242 4.8242 4.8751 4.8751 6.5693 6.5693 6.5707 6.5707 7.7464 7.7464 7.7551 7.7551 7.9030 7.9030 8.1736 8.1736 8.1789 8.1789 9.0551 9.0551 10.1778 10.1778 10.2996 10.2996 10.3886 10.3886 13.2500 13.2500 13.4322 13.4322 13.5232 13.5232 k = 0.0833 0.0481 0.0340 ( 1720 PWs) bands (ev): -5.1520 -5.1520 4.6480 4.6480 4.8213 4.8213 4.8779 4.8779 6.5737 6.5737 6.5756 6.5756 7.7399 7.7399 7.7512 7.7512 7.8958 7.8958 8.1630 8.1630 8.1697 8.1697 9.0331 9.0331 10.1647 10.1647 10.2788 10.2788 10.3948 10.3948 13.2534 13.2534 13.4668 13.4668 13.5661 13.5661 k = 0.0938 0.0541 0.0383 ( 1720 PWs) bands (ev): -5.1402 -5.1402 4.6132 4.6132 4.8203 4.8203 4.8812 4.8812 6.5788 6.5788 6.5812 6.5812 7.7326 7.7326 7.7469 7.7469 7.8875 7.8875 8.1515 8.1515 8.1596 8.1596 9.0079 9.0079 10.1497 10.1497 10.2563 10.2563 10.4019 10.4019 13.2587 13.2587 13.5076 13.5076 13.6131 13.6131 k = 0.1042 0.0601 0.0425 ( 1720 PWs) bands (ev): -5.1271 -5.1271 4.5736 4.5736 4.8208 4.8208 4.8848 4.8848 6.5844 6.5844 6.5874 6.5874 7.7244 7.7244 7.7420 7.7420 7.8782 7.8782 8.1389 8.1389 8.1483 8.1483 8.9797 8.9797 10.1330 10.1330 10.2324 10.2324 10.4095 10.4095 13.2679 13.2679 13.5535 13.5535 13.6636 13.6636 k = 0.1146 0.0662 0.0468 ( 1720 PWs) bands (ev): -5.1128 -5.1128 4.5297 4.5297 4.8223 4.8223 4.8888 4.8888 6.5907 6.5907 6.5942 6.5942 7.7155 7.7155 7.7366 7.7366 7.8679 7.8679 8.1252 8.1252 8.1359 8.1359 8.9483 8.9483 10.1150 10.1150 10.2074 10.2074 10.4173 10.4173 13.2824 13.2824 13.6034 13.6034 13.7170 13.7170 k = 0.1250 0.0722 0.0510 ( 1720 PWs) bands (ev): -5.0972 -5.0972 4.4822 4.4822 4.8248 4.8248 4.8930 4.8930 6.5975 6.5975 6.6018 6.6018 7.7058 7.7058 7.7307 7.7307 7.8565 7.8565 8.1107 8.1107 8.1226 8.1226 8.9140 8.9140 10.0960 10.0960 10.1815 10.1815 10.4249 10.4249 13.3032 13.3032 13.6564 13.6564 13.7728 13.7728 k = 0.1354 0.0782 0.0553 ( 1714 PWs) bands (ev): -5.0805 -5.0805 4.4314 4.4314 4.8279 4.8279 4.8976 4.8976 6.6049 6.6049 6.6100 6.6100 7.6954 7.6954 7.7245 7.7245 7.8443 7.8443 8.0954 8.0954 8.1082 8.1082 8.8768 8.8768 10.0762 10.0762 10.1551 10.1551 10.4321 10.4321 13.3313 13.3313 13.7119 13.7119 13.8303 13.8303 k = 0.1458 0.0842 0.0595 ( 1714 PWs) bands (ev): -5.0627 -5.0627 4.3777 4.3777 4.8316 4.8316 4.9025 4.9025 6.6130 6.6130 6.6188 6.6188 7.6843 7.6843 7.7175 7.7175 7.8308 7.8308 8.0794 8.0794 8.0930 8.0930 8.8369 8.8369 10.0559 10.0559 10.1284 10.1284 10.4385 10.4385 13.3672 13.3672 13.7689 13.7689 13.8890 13.8890 k = 0.1562 0.0902 0.0638 ( 1717 PWs) bands (ev): -5.0438 -5.0438 4.3215 4.3215 4.8358 4.8358 4.9076 4.9076 6.6216 6.6216 6.6283 6.6283 7.6723 7.6723 7.7101 7.7101 7.8162 7.8162 8.0628 8.0628 8.0768 8.0768 8.7945 8.7945 10.0353 10.0353 10.1015 10.1015 10.4440 10.4440 13.4113 13.4113 13.8270 13.8270 13.9482 13.9482 k = 0.1667 0.0962 0.0680 ( 1723 PWs) bands (ev): -5.0239 -5.0239 4.2631 4.2631 4.8404 4.8404 4.9129 4.9129 6.6306 6.6306 6.6384 6.6384 7.6597 7.6597 7.7020 7.7020 7.8006 7.8006 8.0457 8.0457 8.0598 8.0598 8.7500 8.7500 10.0147 10.0147 10.0747 10.0747 10.4485 10.4485 13.4638 13.4638 13.8853 13.8853 14.0074 14.0074 k = 0.1771 0.1022 0.0723 ( 1717 PWs) bands (ev): -5.0030 -5.0030 4.2027 4.2027 4.8454 4.8454 4.9185 4.9185 6.6405 6.6405 6.6493 6.6493 7.6469 7.6469 7.6936 7.6936 7.7842 7.7842 8.0281 8.0281 8.0421 8.0421 8.7035 8.7035 9.9941 9.9941 10.0481 10.0481 10.4520 10.4520 13.5247 13.5247 13.9434 13.9434 14.0657 14.0657 k = 0.1875 0.1083 0.0765 ( 1714 PWs) bands (ev): -4.9813 -4.9813 4.1408 4.1408 4.8506 4.8506 4.9243 4.9243 6.6509 6.6509 6.6607 6.6607 7.6334 7.6334 7.6847 7.6847 7.7667 7.7667 8.0102 8.0102 8.0237 8.0237 8.6554 8.6554 9.9738 9.9738 10.0219 10.0219 10.4544 10.4544 13.5939 13.5939 14.0005 14.0005 14.1228 14.1228 k = 0.1979 0.1143 0.0808 ( 1714 PWs) bands (ev): -4.9588 -4.9588 4.0775 4.0775 4.8561 4.8561 4.9302 4.9302 6.6618 6.6618 6.6728 6.6728 7.6193 7.6193 7.6753 7.6753 7.7484 7.7484 7.9920 7.9920 8.0047 8.0047 8.6059 8.6059 9.9539 9.9539 9.9963 9.9963 10.4558 10.4558 13.6711 13.6711 14.0561 14.0561 14.1778 14.1778 k = 0.2083 0.1203 0.0851 ( 1708 PWs) bands (ev): -4.9355 -4.9355 4.0132 4.0132 4.8618 4.8618 4.9364 4.9364 6.6733 6.6733 6.6856 6.6856 7.6048 7.6048 7.6655 7.6655 7.7293 7.7293 7.9736 7.9736 7.9851 7.9851 8.5554 8.5554 9.9344 9.9344 9.9713 9.9713 10.4562 10.4562 13.7560 13.7560 14.1096 14.1096 14.2303 14.2303 k = 0.2188 0.1263 0.0893 ( 1706 PWs) bands (ev): -4.9116 -4.9116 3.9481 3.9481 4.8677 4.8677 4.9426 4.9426 6.6853 6.6853 6.6990 6.6990 7.5899 7.5899 7.6554 7.6554 7.7095 7.7095 7.9549 7.9549 7.9650 7.9650 8.5041 8.5041 9.9155 9.9155 9.9470 9.9470 10.4559 10.4559 13.8482 13.8482 14.1605 14.1605 14.2797 14.2797 k = 0.2292 0.1323 0.0936 ( 1706 PWs) bands (ev): -4.8871 -4.8871 3.8824 3.8824 4.8737 4.8737 4.9489 4.9489 6.6979 6.6979 6.7130 6.7130 7.5747 7.5747 7.6447 7.6447 7.6890 7.6890 7.9361 7.9361 7.9445 7.9445 8.4524 8.4524 9.8972 9.8972 9.9234 9.9234 10.4549 10.4549 13.9471 13.9471 14.2084 14.2084 14.3256 14.3256 k = 0.2396 0.1383 0.0978 ( 1694 PWs) bands (ev): -4.8621 -4.8621 3.8165 3.8165 4.8799 4.8799 4.9554 4.9554 6.7110 6.7110 6.7276 6.7276 7.5592 7.5592 7.6337 7.6337 7.6682 7.6682 7.9173 7.9173 7.9239 7.9239 8.4006 8.4006 9.8796 9.8796 9.9008 9.9008 10.4532 10.4532 14.0521 14.0521 14.2531 14.2531 14.3675 14.3675 k = 0.2500 0.1443 0.1021 ( 1700 PWs) bands (ev): -4.8368 -4.8368 3.7505 3.7505 4.8861 4.8861 4.9618 4.9618 6.7245 6.7245 6.7427 6.7427 7.5434 7.5434 7.6223 7.6223 7.6469 7.6469 7.8981 7.8981 7.9027 7.9027 8.3489 8.3489 9.8626 9.8626 9.8790 9.8790 10.4511 10.4511 14.1621 14.1621 14.2946 14.2946 14.4052 14.4052 k = 0.2604 0.1504 0.1063 ( 1691 PWs) bands (ev): -4.8112 -4.8112 3.6847 3.6847 4.8924 4.8924 4.9683 4.9683 6.7387 6.7387 6.7586 6.7586 7.5276 7.5276 7.6108 7.6108 7.6257 7.6257 7.8789 7.8789 7.8812 7.8812 8.2976 8.2976 9.8464 9.8464 9.8581 9.8581 10.4486 10.4486 14.2732 14.2732 14.3363 14.3363 14.4385 14.4385 k = 0.2708 0.1564 0.1106 ( 1691 PWs) bands (ev): -4.7854 -4.7854 3.6194 3.6194 4.8987 4.8987 4.9747 4.9747 6.7532 6.7532 6.7749 6.7749 7.5115 7.5115 7.5990 7.5990 7.6043 7.6043 7.8595 7.8595 7.8597 7.8597 8.2469 8.2469 9.8309 9.8309 9.8382 9.8382 10.4458 10.4458 14.3491 14.3491 14.4136 14.4136 14.4673 14.4673 k = 0.2812 0.1624 0.1148 ( 1691 PWs) bands (ev): -4.7595 -4.7595 3.5549 3.5549 4.9050 4.9050 4.9812 4.9812 6.7682 6.7682 6.7918 6.7918 7.4953 7.4953 7.5832 7.5832 7.5870 7.5870 7.8379 7.8379 7.8399 7.8399 8.1971 8.1971 9.8162 9.8162 9.8192 9.8192 10.4428 10.4428 14.3825 14.3825 14.4916 14.4916 14.5333 14.5333 k = 0.2917 0.1684 0.1191 ( 1691 PWs) bands (ev): -4.7336 -4.7336 3.4913 3.4913 4.9112 4.9112 4.9875 4.9875 6.7835 6.7835 6.8092 6.8092 7.4790 7.4790 7.5624 7.5624 7.5749 7.5749 7.8161 7.8161 7.8202 7.8202 8.1484 8.1484 9.8012 9.8012 9.8022 9.8022 10.4397 10.4397 14.4072 14.4072 14.5115 14.5115 14.6608 14.6608 k = 0.3021 0.1744 0.1233 ( 1685 PWs) bands (ev): -4.7080 -4.7080 3.4289 3.4289 4.9174 4.9174 4.9938 4.9938 6.7993 6.7993 6.8272 6.8272 7.4626 7.4626 7.5424 7.5424 7.5629 7.5629 7.7944 7.7944 7.8004 7.8004 8.1009 8.1009 9.7842 9.7842 9.7890 9.7890 10.4366 10.4366 14.4271 14.4271 14.5272 14.5272 14.7918 14.7918 k = 0.3125 0.1804 0.1276 ( 1688 PWs) bands (ev): -4.6826 -4.6826 3.3679 3.3679 4.9234 4.9234 5.0000 5.0000 6.8154 6.8154 6.8456 6.8456 7.4461 7.4461 7.5230 7.5230 7.5508 7.5508 7.7724 7.7724 7.7803 7.7803 8.0550 8.0550 9.7681 9.7681 9.7766 9.7766 10.4334 10.4334 14.4429 14.4429 14.5391 14.5391 14.9252 14.9252 k = 0.3229 0.1864 0.1318 ( 1688 PWs) bands (ev): -4.6575 -4.6575 3.3087 3.3087 4.9293 4.9293 5.0060 5.0060 6.8317 6.8317 6.8643 6.8643 7.4295 7.4295 7.5046 7.5046 7.5389 7.5389 7.7508 7.7508 7.7601 7.7601 8.0106 8.0106 9.7530 9.7530 9.7649 9.7649 10.4303 10.4303 14.4550 14.4550 14.5475 14.5475 15.0599 15.0599 k = 0.3333 0.1925 0.1361 ( 1688 PWs) bands (ev): -4.6331 -4.6331 3.2513 3.2513 4.9351 4.9351 5.0118 5.0118 6.8482 6.8482 6.8835 6.8835 7.4129 7.4129 7.4874 7.4874 7.5271 7.5271 7.7292 7.7292 7.7399 7.7399 7.9679 7.9679 9.7389 9.7389 9.7539 9.7539 10.4273 10.4273 14.4639 14.4639 14.5528 14.5528 15.1951 15.1951 k = 0.3438 0.1985 0.1403 ( 1688 PWs) bands (ev): -4.6092 -4.6092 3.1960 3.1960 4.9407 4.9407 5.0175 5.0175 6.8648 6.8648 6.9030 6.9030 7.3964 7.3964 7.4714 7.4714 7.5156 7.5156 7.7079 7.7079 7.7195 7.7195 7.9272 7.9272 9.7257 9.7257 9.7437 9.7437 10.4244 10.4244 14.4699 14.4699 14.5553 14.5553 15.3296 15.3296 k = 0.3542 0.2045 0.1446 ( 1688 PWs) bands (ev): -4.5862 -4.5862 3.1431 3.1431 4.9461 4.9461 5.0229 5.0229 6.8815 6.8815 6.9228 6.9228 7.3799 7.3799 7.4568 7.4568 7.5045 7.5045 7.6868 7.6868 7.6991 7.6991 7.8885 7.8885 9.7134 9.7134 9.7342 9.7342 10.4216 10.4216 14.4735 14.4735 14.5556 14.5556 15.4624 15.4624 k = 0.3646 0.2105 0.1488 ( 1700 PWs) bands (ev): -4.5640 -4.5640 3.0928 3.0928 4.9512 4.9512 5.0281 5.0281 6.8980 6.8980 6.9425 6.9425 7.3636 7.3636 7.4433 7.4433 7.4938 7.4938 7.6660 7.6660 7.6785 7.6785 7.8517 7.8517 9.7021 9.7021 9.7254 9.7254 10.4190 10.4190 14.4750 14.4750 14.5539 14.5539 15.5923 15.5923 k = 0.3750 0.2165 0.1531 ( 1700 PWs) bands (ev): -4.5429 -4.5429 3.0452 3.0452 4.9561 4.9561 5.0330 5.0330 6.9146 6.9146 6.9627 6.9627 7.3478 7.3478 7.4313 7.4313 7.4837 7.4837 7.6455 7.6455 7.6581 7.6581 7.8173 7.8173 9.6916 9.6916 9.7173 9.7173 10.4165 10.4165 14.4748 14.4748 14.5508 14.5508 15.7179 15.7179 k = 0.3854 0.2225 0.1573 ( 1688 PWs) bands (ev): -4.5229 -4.5229 3.0006 3.0006 4.9608 4.9608 5.0377 5.0377 6.9310 6.9310 6.9830 6.9830 7.3326 7.3326 7.4206 7.4206 7.4745 7.4745 7.6257 7.6257 7.6378 7.6378 7.7853 7.7853 9.6822 9.6822 9.7100 9.7100 10.4142 10.4142 14.4733 14.4733 14.5466 14.5466 15.8378 15.8378 k = 0.3958 0.2285 0.1616 ( 1685 PWs) bands (ev): -4.5041 -4.5041 2.9592 2.9592 4.9651 4.9651 5.0420 5.0420 6.9470 6.9470 7.0032 7.0032 7.3181 7.3181 7.4111 7.4111 7.4659 7.4659 7.6062 7.6062 7.6177 7.6177 7.7557 7.7557 9.6735 9.6735 9.7033 9.7033 10.4121 10.4121 14.4708 14.4708 14.5416 14.5416 15.9505 15.9505 k = 0.4062 0.2345 0.1659 ( 1685 PWs) bands (ev): -4.4868 -4.4868 2.9211 2.9211 4.9691 4.9691 5.0460 5.0460 6.9625 6.9625 7.0233 7.0233 7.3041 7.3041 7.4027 7.4027 7.4582 7.4582 7.5874 7.5874 7.5980 7.5980 7.7286 7.7286 9.6657 9.6657 9.6973 9.6973 10.4102 10.4102 14.4676 14.4676 14.5362 14.5362 16.0545 16.0545 k = 0.4167 0.2406 0.1701 ( 1691 PWs) bands (ev): -4.4710 -4.4710 2.8865 2.8865 4.9726 4.9726 5.0496 5.0496 6.9773 6.9773 7.0431 7.0431 7.2908 7.2908 7.3954 7.3954 7.4515 7.4515 7.5692 7.5692 7.5788 7.5788 7.7039 7.7039 9.6587 9.6587 9.6919 9.6919 10.4085 10.4085 14.4640 14.4640 14.5306 14.5306 16.1484 16.1484 k = 0.4271 0.2466 0.1744 ( 1691 PWs) bands (ev): -4.4567 -4.4567 2.8557 2.8557 4.9759 4.9759 5.0528 5.0528 6.9913 6.9913 7.0625 7.0625 7.2785 7.2785 7.3891 7.3891 7.4459 7.4459 7.5519 7.5519 7.5605 7.5605 7.6820 7.6820 9.6526 9.6526 9.6872 9.6872 10.4070 10.4070 14.4603 14.4603 14.5251 14.5251 16.2314 16.2314 k = 0.4375 0.2526 0.1786 ( 1691 PWs) bands (ev): -4.4442 -4.4442 2.8286 2.8286 4.9787 4.9787 5.0556 5.0556 7.0041 7.0041 7.0812 7.0812 7.2672 7.2672 7.3837 7.3837 7.4414 7.4414 7.5358 7.5358 7.5434 7.5434 7.6628 7.6628 9.6474 9.6474 9.6831 9.6831 10.4057 10.4057 14.4566 14.4566 14.5200 14.5200 16.3025 16.3025 k = 0.4479 0.2586 0.1829 ( 1691 PWs) bands (ev): -4.4334 -4.4334 2.8054 2.8054 4.9811 4.9811 5.0580 5.0580 7.0155 7.0155 7.0991 7.0991 7.2566 7.2566 7.3791 7.3791 7.4382 7.4382 7.5209 7.5209 7.5279 7.5279 7.6463 7.6463 9.6429 9.6429 9.6796 9.6796 10.4046 10.4046 14.4532 14.4532 14.5153 14.5153 16.3617 16.3617 k = 0.4583 0.2646 0.1871 ( 1694 PWs) bands (ev): -4.4245 -4.4245 2.7864 2.7864 4.9831 4.9831 5.0600 5.0600 7.0253 7.0253 7.1155 7.1155 7.2470 7.2470 7.3753 7.3753 7.4361 7.4361 7.5075 7.5075 7.5144 7.5144 7.6327 7.6327 9.6393 9.6393 9.6768 9.6768 10.4037 10.4037 14.4502 14.4502 14.5112 14.5112 16.4091 16.4091 k = 0.4688 0.2706 0.1914 ( 1694 PWs) bands (ev): -4.4175 -4.4175 2.7714 2.7714 4.9847 4.9847 5.0616 5.0616 7.0334 7.0334 7.1303 7.1303 7.2382 7.2382 7.3723 7.3723 7.4352 7.4352 7.4961 7.4961 7.5033 7.5033 7.6219 7.6219 9.6365 9.6365 9.6747 9.6747 10.4030 10.4030 14.4478 14.4478 14.5079 14.5079 16.4451 16.4451 k = 0.4792 0.2766 0.1956 ( 1694 PWs) bands (ev): -4.4125 -4.4125 2.7607 2.7607 4.9858 4.9858 5.0627 5.0627 7.0393 7.0393 7.1425 7.1425 7.2308 7.2308 7.3700 7.3700 7.4352 7.4352 7.4870 7.4870 7.4950 7.4950 7.6142 7.6142 9.6345 9.6345 9.6731 9.6731 10.4025 10.4025 14.4460 14.4460 14.5055 14.5055 16.4702 16.4702 k = 0.4896 0.2827 0.1999 ( 1694 PWs) bands (ev): -4.4094 -4.4094 2.7542 2.7542 4.9865 4.9865 5.0634 5.0634 7.0430 7.0430 7.1509 7.1509 7.2254 7.2254 7.3686 7.3686 7.4356 7.4356 7.4811 7.4811 7.4899 7.4899 7.6095 7.6095 9.6333 9.6333 9.6722 9.6722 10.4022 10.4022 14.4448 14.4448 14.5041 14.5041 16.4850 16.4850 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -4.4084 -4.4084 2.7521 2.7521 4.9867 4.9867 5.0636 5.0636 7.0442 7.0442 7.1540 7.1540 7.2234 7.2234 7.3681 7.3681 7.4359 7.4359 7.4790 7.4790 7.4882 7.4882 7.6079 7.6079 9.6329 9.6329 9.6719 9.6719 10.4021 10.4021 14.4445 14.4445 14.5036 14.5036 16.4900 16.4900 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -4.4084 -4.4084 2.7521 2.7521 4.9867 4.9867 5.0636 5.0636 7.0442 7.0442 7.1540 7.1540 7.2234 7.2234 7.3681 7.3681 7.4359 7.4359 7.4790 7.4790 7.4882 7.4882 7.6079 7.6079 9.6329 9.6329 9.6719 9.6719 10.4021 10.4021 14.4445 14.4445 14.5036 14.5036 16.4900 16.4900 k = 0.5037 0.2781 0.2101 ( 1694 PWs) bands (ev): -4.4080 -4.4080 2.7531 2.7531 4.9854 4.9854 5.0624 5.0624 7.0437 7.0437 7.1534 7.1534 7.2223 7.2223 7.3683 7.3683 7.4356 7.4356 7.4792 7.4792 7.4892 7.4892 7.6092 7.6092 9.6251 9.6251 9.6660 9.6660 10.4164 10.4164 14.4431 14.4431 14.5028 14.5028 16.4951 16.4951 k = 0.5074 0.2674 0.2161 ( 1700 PWs) bands (ev): -4.4068 -4.4068 2.7560 2.7560 4.9809 4.9809 5.0590 5.0590 7.0423 7.0423 7.1514 7.1514 7.2190 7.2190 7.3688 7.3688 7.4349 7.4349 7.4793 7.4793 7.4921 7.4921 7.6130 7.6130 9.5988 9.5988 9.6538 9.6538 10.4571 10.4571 14.4340 14.4340 14.5060 14.5060 16.5097 16.5097 k = 0.5110 0.2568 0.2221 ( 1702 PWs) bands (ev): -4.4048 -4.4048 2.7610 2.7610 4.9728 4.9728 5.0542 5.0542 7.0399 7.0399 7.1482 7.1482 7.2138 7.2138 7.3690 7.3690 7.4344 7.4344 7.4794 7.4794 7.4971 7.4971 7.6188 7.6188 9.5547 9.5547 9.6401 9.6401 10.5183 10.5183 14.4105 14.4105 14.5212 14.5212 16.5316 16.5316 k = 0.5147 0.2462 0.2281 ( 1704 PWs) bands (ev): -4.4020 -4.4020 2.7678 2.7678 4.9598 4.9598 5.0493 5.0493 7.0365 7.0365 7.1441 7.1441 7.2069 7.2069 7.3685 7.3685 7.4349 7.4349 7.4799 7.4799 7.5036 7.5036 7.6264 7.6264 9.4992 9.4992 9.6243 9.6243 10.5944 10.5944 14.3744 14.3744 14.5483 14.5483 16.5575 16.5575 k = 0.5184 0.2356 0.2341 ( 1705 PWs) bands (ev): -4.3985 -4.3985 2.7767 2.7767 4.9413 4.9413 5.0451 5.0451 7.0321 7.0321 7.1393 7.1393 7.1987 7.1987 7.3668 7.3668 7.4366 7.4366 7.4812 7.4812 7.5112 7.5112 7.6352 7.6352 9.4376 9.4376 9.6055 9.6055 10.6807 10.6807 14.3299 14.3299 14.5856 14.5856 16.5834 16.5834 k = 0.5221 0.2250 0.2401 ( 1705 PWs) bands (ev): -4.3942 -4.3942 2.7874 2.7874 4.9171 4.9171 5.0421 5.0421 7.0267 7.0267 7.1338 7.1338 7.1894 7.1894 7.3641 7.3641 7.4392 7.4392 7.4837 7.4837 7.5195 7.5195 7.6449 7.6449 9.3732 9.3732 9.5835 9.5835 10.7738 10.7738 14.2805 14.2805 14.6318 14.6318 16.6054 16.6054 k = 0.5257 0.2144 0.2461 ( 1708 PWs) bands (ev): -4.3891 -4.3891 2.8000 2.8000 4.8874 4.8874 5.0401 5.0401 7.0200 7.0200 7.1278 7.1278 7.1791 7.1791 7.3608 7.3608 7.4424 7.4424 7.4875 7.4875 7.5284 7.5284 7.6551 7.6551 9.3079 9.3079 9.5584 9.5584 10.8715 10.8715 14.2290 14.2290 14.6863 14.6863 16.6203 16.6203 k = 0.5294 0.2038 0.2522 ( 1714 PWs) bands (ev): -4.3834 -4.3834 2.8144 2.8144 4.8527 4.8527 5.0391 5.0391 7.0123 7.0123 7.1215 7.1215 7.1682 7.1682 7.3571 7.3571 7.4458 7.4458 7.4927 7.4927 7.5376 7.5376 7.6654 7.6654 9.2430 9.2430 9.5304 9.5304 10.9718 10.9718 14.1778 14.1778 14.7487 14.7487 16.6253 16.6253 k = 0.5331 0.1932 0.2582 ( 1713 PWs) bands (ev): -4.3770 -4.3770 2.8307 2.8307 4.8137 4.8137 5.0387 5.0387 7.0036 7.0036 7.1148 7.1148 7.1569 7.1569 7.3537 7.3537 7.4492 7.4492 7.4991 7.4991 7.5471 7.5471 7.6758 7.6758 9.1794 9.1794 9.4997 9.4997 11.0731 11.0731 14.1293 14.1293 14.8184 14.8184 16.6191 16.6191 k = 0.5368 0.1825 0.2642 ( 1709 PWs) bands (ev): -4.3699 -4.3699 2.8487 2.8487 4.7707 4.7707 5.0388 5.0388 6.9941 6.9941 7.1079 7.1079 7.1454 7.1454 7.3508 7.3508 7.4527 7.4527 7.5064 7.5064 7.5568 7.5568 7.6861 7.6861 9.1176 9.1176 9.4667 9.4667 11.1738 11.1738 14.0855 14.0855 14.8953 14.8953 16.6009 16.6009 k = 0.5404 0.1719 0.2702 ( 1705 PWs) bands (ev): -4.3623 -4.3623 2.8683 2.8683 4.7243 4.7243 5.0394 5.0394 6.9837 6.9837 7.1004 7.1004 7.1338 7.1338 7.3486 7.3486 7.4560 7.4560 7.5142 7.5142 7.5665 7.5665 7.6960 7.6960 9.0579 9.0579 9.4317 9.4317 11.2726 11.2726 14.0484 14.0484 14.9788 14.9788 16.5711 16.5711 k = 0.5441 0.1613 0.2762 ( 1707 PWs) bands (ev): -4.3541 -4.3541 2.8896 2.8896 4.6749 4.6749 5.0402 5.0402 6.9726 6.9726 7.0923 7.0923 7.1223 7.1223 7.3473 7.3473 7.4591 7.4591 7.5222 7.5222 7.5761 7.5761 7.7054 7.7054 9.0006 9.0006 9.3949 9.3949 11.3679 11.3679 14.0199 14.0199 15.0687 15.0687 16.5301 16.5301 k = 0.5478 0.1507 0.2822 ( 1709 PWs) bands (ev): -4.3453 -4.3453 2.9124 2.9124 4.6230 4.6230 5.0413 5.0413 6.9608 6.9608 7.0834 7.0834 7.1113 7.1113 7.3470 7.3470 7.4623 7.4623 7.5302 7.5302 7.5856 7.5856 7.7143 7.7143 8.9458 8.9458 9.3567 9.3567 11.4582 11.4582 14.0018 14.0018 15.1646 15.1646 16.4787 16.4787 k = 0.5515 0.1401 0.2882 ( 1708 PWs) bands (ev): -4.3361 -4.3361 2.9366 2.9366 4.5691 4.5691 5.0426 5.0426 6.9487 6.9487 7.0737 7.0737 7.1008 7.1008 7.3478 7.3478 7.4653 7.4653 7.5382 7.5382 7.5949 7.5949 7.7225 7.7225 8.8938 8.8938 9.3174 9.3174 11.5419 11.5419 13.9959 13.9959 15.2661 15.2661 16.4180 16.4180 k = 0.5551 0.1295 0.2942 ( 1708 PWs) bands (ev): -4.3266 -4.3266 2.9620 2.9620 4.5136 4.5136 5.0442 5.0442 6.9362 6.9362 7.0633 7.0633 7.0909 7.0909 7.3497 7.3497 7.4682 7.4682 7.5458 7.5458 7.6039 7.6039 7.7301 7.7301 8.8446 8.8446 9.2772 9.2772 11.6177 11.6177 14.0036 14.0036 15.3728 15.3728 16.3489 16.3489 k = 0.5588 0.1189 0.3002 ( 1710 PWs) bands (ev): -4.3166 -4.3166 2.9885 2.9885 4.4571 4.4571 5.0458 5.0458 6.9235 6.9235 7.0523 7.0523 7.0815 7.0815 7.3526 7.3526 7.4709 7.4709 7.5530 7.5530 7.6125 7.6125 7.7370 7.7370 8.7982 8.7982 9.2364 9.2364 11.6844 11.6844 14.0261 14.0261 15.4842 15.4842 16.2724 16.2724 k = 0.5625 0.1083 0.3062 ( 1705 PWs) bands (ev): -4.3064 -4.3064 3.0159 3.0159 4.4000 4.4000 5.0476 5.0476 6.9107 6.9107 7.0411 7.0411 7.0725 7.0725 7.3567 7.3567 7.4733 7.4733 7.5599 7.5599 7.6207 7.6207 7.7431 7.7431 8.7548 8.7548 9.1955 9.1955 11.7412 11.7412 14.0642 14.0642 15.5998 15.5998 16.1896 16.1896 k = 0.5662 0.0976 0.3122 ( 1708 PWs) bands (ev): -4.2960 -4.2960 3.0440 3.0440 4.3430 4.3430 5.0495 5.0495 6.8977 6.8977 7.0298 7.0298 7.0636 7.0636 7.3616 7.3616 7.4754 7.4754 7.5661 7.5661 7.6283 7.6283 7.7484 7.7484 8.7143 8.7143 9.1544 9.1544 11.7876 11.7876 14.1180 14.1180 15.7183 15.7183 16.1024 16.1024 k = 0.5699 0.0870 0.3182 ( 1708 PWs) bands (ev): -4.2854 -4.2854 3.0724 3.0724 4.2866 4.2866 5.0515 5.0515 6.8847 6.8847 7.0185 7.0185 7.0548 7.0548 7.3675 7.3675 7.4772 7.4772 7.5719 7.5719 7.6354 7.6354 7.7531 7.7531 8.6768 8.6768 9.1135 9.1135 11.8238 11.8238 14.1870 14.1870 15.8340 15.8340 16.0170 16.0170 k = 0.5735 0.0764 0.3242 ( 1706 PWs) bands (ev): -4.2747 -4.2747 3.1007 3.1007 4.2314 4.2314 5.0536 5.0536 6.8719 6.8719 7.0075 7.0075 7.0462 7.0462 7.3742 7.3742 7.4787 7.4787 7.5770 7.5770 7.6418 7.6418 7.7571 7.7571 8.6425 8.6425 9.0731 9.0731 11.8505 11.8505 14.2701 14.2701 15.8750 15.8750 16.0060 16.0060 k = 0.5772 0.0658 0.3302 ( 1704 PWs) bands (ev): -4.2640 -4.2640 3.1285 3.1285 4.1784 4.1784 5.0557 5.0557 6.8592 6.8592 6.9967 6.9967 7.0376 7.0376 7.3817 7.3817 7.4798 7.4798 7.5815 7.5815 7.6474 7.6474 7.7605 7.7605 8.6111 8.6111 9.0333 9.0333 11.8685 11.8685 14.3652 14.3652 15.7919 15.7919 16.1199 16.1199 k = 0.5809 0.0552 0.3362 ( 1702 PWs) bands (ev): -4.2534 -4.2534 3.1551 3.1551 4.1282 4.1282 5.0579 5.0579 6.8467 6.8467 6.9862 6.9862 7.0291 7.0291 7.3898 7.3898 7.4807 7.4807 7.5854 7.5854 7.6522 7.6522 7.7634 7.7634 8.5827 8.5827 8.9944 8.9944 11.8791 11.8791 14.4699 14.4699 15.6940 15.6940 16.2506 16.2506 k = 0.5846 0.0446 0.3422 ( 1702 PWs) bands (ev): -4.2430 -4.2430 3.1797 3.1797 4.0819 4.0819 5.0601 5.0601 6.8346 6.8346 6.9760 6.9760 7.0206 7.0206 7.3984 7.3984 7.4812 7.4812 7.5885 7.5885 7.6561 7.6561 7.7660 7.7660 8.5571 8.5571 8.9565 8.9565 11.8835 11.8835 14.5801 14.5801 15.5963 15.5963 16.3856 16.3856 k = 0.5882 0.0340 0.3482 ( 1704 PWs) bands (ev): -4.2328 -4.2328 3.2014 3.2014 4.0408 4.0408 5.0623 5.0623 6.8228 6.8228 6.9661 6.9661 7.0123 7.0123 7.4074 7.4074 7.4816 7.4816 7.5910 7.5910 7.6589 7.6589 7.7684 7.7684 8.5344 8.5344 8.9198 8.9198 11.8830 11.8830 14.6893 14.6893 15.5057 15.5057 16.5228 16.5228 k = 0.5919 0.0233 0.3542 ( 1706 PWs) bands (ev): -4.2229 -4.2229 3.2191 3.2191 4.0059 4.0059 5.0645 5.0645 6.8115 6.8115 6.9564 6.9564 7.0039 7.0039 7.4164 7.4164 7.4819 7.4819 7.5928 7.5928 7.6607 7.6607 7.7709 7.7709 8.5145 8.5145 8.8843 8.8843 11.8785 11.8785 14.7849 14.7849 15.4340 15.4340 16.6608 16.6608 k = 0.5956 0.0127 0.3602 ( 1704 PWs) bands (ev): -4.2134 -4.2134 3.2317 3.2317 3.9788 3.9788 5.0667 5.0667 6.8008 6.8008 6.9471 6.9471 6.9958 6.9958 7.4252 7.4252 7.4828 7.4828 7.5941 7.5941 7.6614 7.6614 7.7735 7.7735 8.4971 8.4971 8.8504 8.8504 11.8713 11.8713 14.8437 14.8437 15.4033 15.4033 16.7987 16.7987 k = 0.5993 0.0021 0.3662 ( 1702 PWs) bands (ev): -4.2044 -4.2044 3.2381 3.2381 3.9605 3.9605 5.0689 5.0689 6.7906 6.7906 6.9379 6.9379 6.9878 6.9878 7.4332 7.4332 7.4845 7.4845 7.5948 7.5948 7.6612 7.6612 7.7763 7.7763 8.4822 8.4822 8.8181 8.8181 11.8621 11.8621 14.8420 14.8420 15.4361 15.4361 16.9349 16.9349 k = 0.6029-0.0085 0.3722 ( 1700 PWs) bands (ev): -4.1960 -4.1960 3.2378 3.2378 3.9517 3.9517 5.0710 5.0710 6.7810 6.7810 6.9291 6.9291 6.9800 6.9800 7.4396 7.4396 7.4876 7.4876 7.5951 7.5951 7.6602 7.6602 7.7795 7.7795 8.4696 8.4696 8.7874 8.7874 11.8515 11.8515 14.7857 14.7857 15.5247 15.5247 17.0676 17.0676 k = 0.6066-0.0191 0.3782 ( 1698 PWs) bands (ev): -4.1883 -4.1883 3.2306 3.2306 3.9528 3.9528 5.0731 5.0731 6.7722 6.7722 6.9203 6.9203 6.9722 6.9722 7.4439 7.4439 7.4927 7.4927 7.5952 7.5952 7.6586 7.6586 7.7831 7.7831 8.4591 8.4591 8.7585 8.7585 11.8403 11.8403 14.6986 14.6986 15.6431 15.6431 17.1925 17.1925 k = 0.6103-0.0297 0.3842 ( 1699 PWs) bands (ev): -4.1813 -4.1813 3.2172 3.2172 3.9632 3.9632 5.0750 5.0750 6.7640 6.7640 6.9118 6.9118 6.9647 6.9647 7.4461 7.4461 7.4994 7.4994 7.5953 7.5953 7.6567 7.6567 7.7870 7.7870 8.4504 8.4504 8.7314 8.7314 11.8288 11.8288 14.5970 14.5970 15.7723 15.7723 17.2442 17.2442 k = 0.6140-0.0403 0.3902 ( 1698 PWs) bands (ev): -4.1752 -4.1752 3.1986 3.1986 3.9818 3.9818 5.0768 5.0768 6.7567 6.7567 6.9034 6.9034 6.9572 6.9572 7.4467 7.4467 7.5067 7.5067 7.5960 7.5960 7.6548 7.6548 7.7912 7.7912 8.4434 8.4434 8.7062 8.7062 11.8175 11.8175 14.4885 14.4885 15.9008 15.9008 17.2261 17.2261 k = 0.6176-0.0509 0.3962 ( 1696 PWs) bands (ev): -4.1700 -4.1700 3.1761 3.1761 4.0075 4.0075 5.0785 5.0785 6.7502 6.7502 6.8952 6.8952 6.9497 6.9497 7.4462 7.4462 7.5136 7.5136 7.5981 7.5981 7.6533 7.6533 7.7958 7.7958 8.4379 8.4379 8.6829 8.6829 11.8066 11.8066 14.3766 14.3766 16.0195 16.0195 17.2238 17.2238 k = 0.6213-0.0616 0.4022 ( 1700 PWs) bands (ev): -4.1657 -4.1657 3.1511 3.1511 4.0389 4.0389 5.0800 5.0800 6.7445 6.7445 6.8871 6.8871 6.9424 6.9424 7.4451 7.4451 7.5185 7.5185 7.6023 7.6023 7.6525 7.6525 7.8005 7.8005 8.4336 8.4336 8.6614 8.6614 11.7964 11.7964 14.2636 14.2636 16.1204 16.1204 17.2456 17.2456 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.6188-0.0686 0.4185 ( 1705 PWs) bands (ev): -4.1625 -4.1625 3.1260 3.1260 4.0737 4.0737 5.0806 5.0806 6.7396 6.7396 6.8791 6.8791 6.9353 6.9353 7.4431 7.4431 7.5210 7.5210 7.6086 7.6086 7.6531 7.6531 7.8054 7.8054 8.4302 8.4302 8.6398 8.6398 11.7962 11.7962 14.1510 14.1510 16.1895 16.1895 17.2333 17.2333 k = 0.6125-0.0650 0.4287 ( 1696 PWs) bands (ev): -4.1621 -4.1621 3.1295 3.1295 4.0703 4.0703 5.0782 5.0782 6.7399 6.7399 6.8789 6.8789 6.9357 6.9357 7.4423 7.4423 7.5216 7.5216 7.6063 7.6063 7.6542 7.6542 7.8051 7.8051 8.4299 8.4299 8.6337 8.6337 11.8235 11.8235 14.1530 14.1530 16.1667 16.1667 17.1033 17.1033 k = 0.6062-0.0613 0.4389 ( 1696 PWs) bands (ev): -4.1614 -4.1614 3.1354 3.1354 4.0645 4.0645 5.0743 5.0743 6.7400 6.7400 6.8783 6.8783 6.9362 6.9362 7.4407 7.4407 7.5224 7.5224 7.6030 7.6030 7.6555 7.6555 7.8046 7.8046 8.4293 8.4293 8.6241 8.6241 11.8684 11.8684 14.1562 14.1562 16.1294 16.1294 16.9546 16.9546 k = 0.6000-0.0577 0.4491 ( 1698 PWs) bands (ev): -4.1605 -4.1605 3.1437 3.1437 4.0564 4.0564 5.0689 5.0689 6.7402 6.7402 6.8777 6.8777 6.9369 6.9369 7.4387 7.4387 7.5230 7.5230 7.5990 7.5990 7.6569 7.6569 7.8038 7.8038 8.4283 8.4283 8.6114 8.6114 11.9304 11.9304 14.1608 14.1608 16.0788 16.0788 16.8003 16.8003 k = 0.5938-0.0541 0.4593 ( 1700 PWs) bands (ev): -4.1594 -4.1594 3.1542 3.1542 4.0458 4.0458 5.0624 5.0624 6.7405 6.7405 6.8769 6.8769 6.9378 6.9378 7.4364 7.4364 7.5230 7.5230 7.5951 7.5951 7.6581 7.6581 7.8027 7.8027 8.4272 8.4272 8.5964 8.5964 12.0084 12.0084 14.1666 14.1666 16.0162 16.0162 16.6444 16.6444 k = 0.5875-0.0505 0.4695 ( 1701 PWs) bands (ev): -4.1581 -4.1581 3.1671 3.1671 4.0327 4.0327 5.0549 5.0549 6.7407 6.7407 6.8760 6.8760 6.9389 6.9389 7.4340 7.4340 7.5221 7.5221 7.5917 7.5917 7.6589 7.6589 7.8014 7.8014 8.4257 8.4257 8.5800 8.5800 12.1014 12.1014 14.1737 14.1737 15.9430 15.9430 16.4885 16.4885 k = 0.5813-0.0469 0.4797 ( 1701 PWs) bands (ev): -4.1566 -4.1566 3.1823 3.1823 4.0171 4.0171 5.0466 5.0466 6.7410 6.7410 6.8752 6.8752 6.9401 6.9401 7.4315 7.4315 7.5198 7.5198 7.5894 7.5894 7.6593 7.6593 7.7999 7.7999 8.4239 8.4239 8.5629 8.5629 12.2084 12.2084 14.1821 14.1821 15.8607 15.8607 16.3334 16.3334 k = 0.5750-0.0433 0.4899 ( 1697 PWs) bands (ev): -4.1550 -4.1550 3.1998 3.1998 3.9987 3.9987 5.0378 5.0378 6.7412 6.7412 6.8744 6.8744 6.9414 6.9414 7.4290 7.4290 7.5160 7.5160 7.5885 7.5885 7.6593 7.6593 7.7982 7.7982 8.4218 8.4218 8.5458 8.5458 12.3283 12.3283 14.1917 14.1917 15.7708 15.7708 16.1797 16.1797 k = 0.5687-0.0397 0.5001 ( 1697 PWs) bands (ev): -4.1532 -4.1532 3.2195 3.2195 3.9777 3.9777 5.0288 5.0288 6.7414 6.7414 6.8736 6.8736 6.9427 6.9427 7.4268 7.4268 7.5106 7.5106 7.5890 7.5890 7.6588 7.6588 7.7962 7.7962 8.4194 8.4194 8.5295 8.5295 12.4600 12.4600 14.2025 14.2025 15.6745 15.6745 16.0276 16.0276 k = 0.5625-0.0361 0.5103 ( 1699 PWs) bands (ev): -4.1513 -4.1513 3.2414 3.2414 3.9539 3.9539 5.0198 5.0198 6.7415 6.7415 6.8730 6.8730 6.9440 6.9440 7.4247 7.4247 7.5039 7.5039 7.5906 7.5906 7.6577 7.6577 7.7940 7.7940 8.4165 8.4165 8.5144 8.5144 12.6025 12.6025 14.2145 14.2145 15.5730 15.5730 15.8775 15.8775 k = 0.5563-0.0325 0.5205 ( 1697 PWs) bands (ev): -4.1494 -4.1494 3.2654 3.2654 3.9275 3.9275 5.0112 5.0112 6.7415 6.7415 6.8725 6.8725 6.9454 6.9454 7.4230 7.4230 7.4965 7.4965 7.5931 7.5931 7.6563 7.6563 7.7917 7.7917 8.4133 8.4133 8.5010 8.5010 12.7548 12.7548 14.2277 14.2277 15.4674 15.4674 15.7295 15.7295 k = 0.5500-0.0289 0.5307 ( 1696 PWs) bands (ev): -4.1474 -4.1474 3.2915 3.2915 3.8985 3.8985 5.0031 5.0031 6.7414 6.7414 6.8721 6.8721 6.9468 6.9468 7.4216 7.4216 7.4886 7.4886 7.5962 7.5962 7.6544 7.6544 7.7893 7.7893 8.4099 8.4099 8.4895 8.4895 12.9161 12.9161 14.2419 14.2419 15.3586 15.3586 15.5839 15.5839 k = 0.5437-0.0253 0.5409 ( 1697 PWs) bands (ev): -4.1455 -4.1455 3.3196 3.3196 3.8670 3.8670 4.9958 4.9958 6.7413 6.7413 6.8718 6.8718 6.9481 6.9481 7.4207 7.4207 7.4806 7.4806 7.5995 7.5995 7.6521 7.6521 7.7867 7.7867 8.4063 8.4063 8.4799 8.4799 13.0855 13.0855 14.2572 14.2572 15.2476 15.2476 15.4408 15.4408 k = 0.5375-0.0217 0.5511 ( 1699 PWs) bands (ev): -4.1437 -4.1437 3.3496 3.3496 3.8334 3.8334 4.9892 4.9892 6.7410 6.7410 6.8717 6.8717 6.9493 6.9493 7.4202 7.4202 7.4729 7.4729 7.6030 7.6030 7.6496 7.6496 7.7841 7.7841 8.4027 8.4027 8.4722 8.4722 13.2622 13.2622 14.2733 14.2733 15.1350 15.1350 15.3006 15.3006 k = 0.5312-0.0180 0.5613 ( 1695 PWs) bands (ev): -4.1420 -4.1420 3.3813 3.3813 3.7980 3.7980 4.9837 4.9837 6.7408 6.7408 6.8717 6.8717 6.9505 6.9505 7.4203 7.4203 7.4656 7.4656 7.6066 7.6066 7.6469 7.6469 7.7817 7.7817 8.3995 8.3995 8.4662 8.4662 13.4453 13.4453 14.2901 14.2901 15.0216 15.0216 15.1634 15.1634 k = 0.5250-0.0144 0.5715 ( 1699 PWs) bands (ev): -4.1405 -4.1405 3.4144 3.4144 3.7612 3.7612 4.9792 4.9792 6.7404 6.7404 6.8717 6.8717 6.9515 6.9515 7.4207 7.4207 7.4590 7.4590 7.6098 7.6098 7.6440 7.6440 7.7795 7.7795 8.3966 8.3966 8.4615 8.4615 13.6337 13.6337 14.3073 14.3073 14.9083 14.9083 15.0299 15.0299 k = 0.5188-0.0108 0.5818 ( 1701 PWs) bands (ev): -4.1392 -4.1392 3.4483 3.4483 3.7240 3.7240 4.9758 4.9758 6.7401 6.7401 6.8718 6.8718 6.9523 6.9523 7.4216 7.4216 7.4533 7.4533 7.6128 7.6128 7.6411 7.6411 7.7775 7.7775 8.3944 8.3944 8.4581 8.4581 13.8258 13.8258 14.3245 14.3245 14.7959 14.7959 14.9012 14.9012 k = 0.5125-0.0072 0.5920 ( 1708 PWs) bands (ev): -4.1382 -4.1382 3.4816 3.4816 3.6879 3.6879 4.9734 4.9734 6.7398 6.7398 6.8719 6.8719 6.9529 6.9529 7.4227 7.4227 7.4486 7.4486 7.6154 7.6154 7.6385 7.6385 7.7760 7.7760 8.3927 8.3927 8.4558 8.4558 14.0171 14.0171 14.3423 14.3423 14.6856 14.6856 14.7798 14.7798 k = 0.5062-0.0036 0.6022 ( 1708 PWs) bands (ev): -4.1376 -4.1376 3.5106 3.5106 3.6571 3.6571 4.9720 4.9720 6.7396 6.7396 6.8720 6.8720 6.9533 6.9533 7.4239 7.4239 7.4454 7.4454 7.6173 7.6173 7.6364 7.6364 7.7750 7.7750 8.3918 8.3918 8.4545 8.4545 14.1883 14.1883 14.3706 14.3706 14.5787 14.5787 14.6739 14.6739 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -4.1373 -4.1373 3.5240 3.5240 3.6431 3.6431 4.9715 4.9715 6.7395 6.7395 6.8720 6.8720 6.9535 6.9535 7.4244 7.4244 7.4442 7.4442 7.6181 7.6181 7.6355 7.6355 7.7746 7.7746 8.3915 8.3915 8.4540 8.4540 14.2568 14.2568 14.4393 14.4393 14.4953 14.4953 14.6156 14.6156 k = 0.5000-0.0000 0.6124 ( 1708 PWs) bands (ev): -4.1373 -4.1373 3.5240 3.5240 3.6431 3.6431 4.9715 4.9715 6.7395 6.7395 6.8720 6.8720 6.9535 6.9535 7.4244 7.4244 7.4442 7.4442 7.6181 7.6181 7.6355 7.6355 7.7746 7.7746 8.3915 8.3915 8.4540 8.4540 14.2568 14.2568 14.4393 14.4393 14.4953 14.4953 14.6156 14.6156 k = 0.5000 0.0074 0.6019 ( 1708 PWs) bands (ev): -4.1378 -4.1378 3.5240 3.5240 3.6431 3.6431 4.9720 4.9720 6.7399 6.7399 6.8725 6.8725 6.9538 6.9538 7.4248 7.4248 7.4441 7.4441 7.6176 7.6176 7.6362 7.6362 7.7746 7.7746 8.3923 8.3923 8.4551 8.4551 14.2340 14.2340 14.3954 14.3954 14.4932 14.4932 14.6887 14.6887 k = 0.5000 0.0148 0.5914 ( 1708 PWs) bands (ev): -4.1392 -4.1392 3.5236 3.5236 3.6438 3.6438 4.9735 4.9735 6.7411 6.7411 6.8740 6.8740 6.9549 6.9549 7.4256 7.4256 7.4441 7.4441 7.6163 7.6163 7.6381 7.6381 7.7743 7.7743 8.3945 8.3945 8.4583 8.4583 14.1779 14.1779 14.2980 14.2980 14.5404 14.5404 14.8074 14.8074 k = 0.5000 0.0222 0.5810 ( 1702 PWs) bands (ev): -4.1416 -4.1416 3.5218 3.5218 3.6462 3.6462 4.9759 4.9759 6.7432 6.7432 6.8765 6.8765 6.9567 6.9567 7.4260 7.4260 7.4452 7.4452 7.6144 7.6144 7.6409 7.6409 7.7740 7.7740 8.3982 8.3982 8.4638 8.4638 14.0966 14.0966 14.2097 14.2097 14.6038 14.6038 14.9342 14.9342 k = 0.5000 0.0296 0.5705 ( 1704 PWs) bands (ev): -4.1449 -4.1449 3.5169 3.5169 3.6519 3.6519 4.9790 4.9790 6.7460 6.7460 6.8798 6.8798 6.9592 6.9592 7.4246 7.4246 7.4484 7.4484 7.6120 7.6120 7.6441 7.6441 7.7734 7.7734 8.4033 8.4033 8.4716 8.4716 13.9946 13.9946 14.1402 14.1402 14.6740 14.6740 15.0642 15.0642 k = 0.5000 0.0370 0.5600 ( 1698 PWs) bands (ev): -4.1490 -4.1490 3.5080 3.5080 3.6624 3.6624 4.9829 4.9829 6.7496 6.7496 6.8840 6.8840 6.9624 6.9624 7.4214 7.4214 7.4539 7.4539 7.6095 7.6095 7.6477 7.6477 7.7729 7.7729 8.4098 8.4098 8.4820 8.4820 13.8827 13.8827 14.0821 14.0821 14.7485 14.7485 15.1963 15.1963 k = 0.5000 0.0444 0.5496 ( 1702 PWs) bands (ev): -4.1541 -4.1541 3.4944 3.4944 3.6783 3.6783 4.9872 4.9872 6.7539 6.7539 6.8889 6.8889 6.9661 6.9661 7.4168 7.4168 7.4610 7.4610 7.6067 7.6067 7.6512 7.6512 7.7721 7.7721 8.4175 8.4175 8.4952 8.4952 13.7676 13.7676 14.0302 14.0302 14.8260 14.8260 15.3297 15.3297 k = 0.5000 0.0518 0.5391 ( 1702 PWs) bands (ev): -4.1599 -4.1599 3.4764 3.4764 3.6994 3.6994 4.9919 4.9919 6.7591 6.7591 6.8946 6.8946 6.9706 6.9706 7.4113 7.4113 7.4693 7.4693 7.6036 7.6036 7.6547 7.6547 7.7714 7.7714 8.4266 8.4266 8.5114 8.5114 13.6518 13.6518 13.9829 13.9829 14.9060 14.9060 15.4638 15.4638 k = 0.5000 0.0592 0.5286 ( 1700 PWs) bands (ev): -4.1665 -4.1665 3.4548 3.4548 3.7254 3.7254 4.9969 4.9969 6.7650 6.7650 6.9009 6.9009 6.9757 6.9757 7.4052 7.4052 7.4783 7.4783 7.6002 7.6002 7.6580 7.6580 7.7706 7.7706 8.4370 8.4370 8.5309 8.5309 13.5362 13.5362 13.9396 13.9396 14.9882 14.9882 15.5979 15.5979 k = 0.5000 0.0666 0.5182 ( 1702 PWs) bands (ev): -4.1739 -4.1739 3.4301 3.4301 3.7558 3.7558 5.0018 5.0018 6.7716 6.7716 6.9078 6.9078 6.9813 6.9813 7.3987 7.3987 7.4874 7.4874 7.5965 7.5965 7.6607 7.6607 7.7697 7.7697 8.4487 8.4487 8.5537 8.5537 13.4212 13.4212 13.9000 13.9000 15.0723 15.0723 15.7313 15.7313 k = 0.5000 0.0740 0.5077 ( 1704 PWs) bands (ev): -4.1819 -4.1819 3.4029 3.4029 3.7902 3.7902 5.0067 5.0067 6.7790 6.7790 6.9152 6.9152 6.9875 6.9875 7.3919 7.3919 7.4963 7.4963 7.5926 7.5926 7.6629 7.6629 7.7689 7.7689 8.4619 8.4619 8.5799 8.5799 13.3069 13.3069 13.8644 13.8644 15.1579 15.1579 15.8625 15.8625 k = 0.5000 0.0814 0.4972 ( 1708 PWs) bands (ev): -4.1905 -4.1905 3.3738 3.3738 3.8282 3.8282 5.0114 5.0114 6.7870 6.7870 6.9231 6.9231 6.9941 6.9941 7.3850 7.3850 7.5048 7.5048 7.5884 7.5884 7.6644 7.6644 7.7681 7.7681 8.4766 8.4766 8.6097 8.6097 13.1933 13.1933 13.8326 13.8326 15.2449 15.2449 15.9897 15.9897 k = 0.5000 0.0888 0.4868 ( 1702 PWs) bands (ev): -4.1996 -4.1996 3.3432 3.3432 3.8696 3.8696 5.0159 5.0159 6.7958 6.7958 6.9315 6.9315 7.0013 7.0013 7.3781 7.3781 7.5126 7.5126 7.5839 7.5839 7.6651 7.6651 7.7673 7.7673 8.4931 8.4931 8.6431 8.6431 13.0805 13.0805 13.8049 13.8049 15.3330 15.3330 16.1095 16.1095 k = 0.5000 0.0962 0.4763 ( 1698 PWs) bands (ev): -4.2092 -4.2092 3.3115 3.3115 3.9139 3.9139 5.0200 5.0200 6.8052 6.8052 6.9403 6.9403 7.0088 7.0088 7.3713 7.3713 7.5193 7.5193 7.5793 7.5793 7.6650 7.6650 7.7666 7.7666 8.5112 8.5112 8.6798 8.6798 12.9683 12.9683 13.7813 13.7813 15.4219 15.4219 16.2169 16.2169 k = 0.5000 0.1036 0.4658 ( 1702 PWs) bands (ev): -4.2192 -4.2192 3.2790 3.2790 3.9609 3.9609 5.0237 5.0237 6.8152 6.8152 6.9494 6.9494 7.0167 7.0167 7.3646 7.3646 7.5248 7.5248 7.5743 7.5743 7.6639 7.6639 7.7656 7.7656 8.5312 8.5312 8.7198 8.7198 12.8567 12.8567 13.7620 13.7620 15.5112 15.5112 16.3035 16.3035 k = 0.5000 0.1110 0.4554 ( 1704 PWs) bands (ev): -4.2296 -4.2296 3.2460 3.2460 4.0104 4.0104 5.0269 5.0269 6.8257 6.8257 6.9588 6.9588 7.0248 7.0248 7.3582 7.3582 7.5290 7.5290 7.5692 7.5692 7.6618 7.6618 7.7644 7.7644 8.5531 8.5531 8.7628 8.7628 12.7456 12.7456 13.7472 13.7472 15.6006 15.6006 16.3575 16.3575 k = 0.5000 0.1184 0.4449 ( 1702 PWs) bands (ev): -4.2402 -4.2402 3.2129 3.2129 4.0620 4.0620 5.0298 5.0298 6.8367 6.8367 6.9687 6.9687 7.0332 7.0332 7.3523 7.3523 7.5319 7.5319 7.5639 7.5639 7.6589 7.6589 7.7630 7.7630 8.5772 8.5772 8.8085 8.8085 12.6349 12.6349 13.7369 13.7369 15.6896 15.6896 16.3666 16.3666 k = 0.5000 0.1258 0.4344 ( 1704 PWs) bands (ev): -4.2509 -4.2509 3.1798 3.1798 4.1154 4.1154 5.0321 5.0321 6.8482 6.8482 6.9788 6.9788 7.0417 7.0417 7.3466 7.3466 7.5333 7.5333 7.5584 7.5584 7.6550 7.6550 7.7612 7.7612 8.6035 8.6035 8.8566 8.8566 12.5244 12.5244 13.7314 13.7314 15.7774 15.7774 16.3267 16.3267 k = 0.5000 0.1332 0.4240 ( 1700 PWs) bands (ev): -4.2618 -4.2618 3.1470 3.1470 4.1703 4.1703 5.0341 5.0341 6.8600 6.8600 6.9892 6.9892 7.0506 7.0506 7.3416 7.3416 7.5334 7.5334 7.5529 7.5529 7.6503 7.6503 7.7589 7.7589 8.6320 8.6320 8.9067 8.9067 12.4140 12.4140 13.7306 13.7306 15.8623 15.8623 16.2469 16.2469 k = 0.5000 0.1406 0.4135 ( 1704 PWs) bands (ev): -4.2727 -4.2727 3.1147 3.1147 4.2263 4.2263 5.0356 5.0356 6.8721 6.8721 6.9999 6.9999 7.0594 7.0594 7.3372 7.3372 7.5322 7.5322 7.5471 7.5471 7.6447 7.6447 7.7559 7.7559 8.6630 8.6630 8.9581 8.9581 12.3037 12.3037 13.7349 13.7349 15.9379 15.9379 16.1473 16.1473 k = 0.5000 0.1480 0.4030 ( 1704 PWs) bands (ev): -4.2836 -4.2836 3.0830 3.0830 4.2832 4.2832 5.0367 5.0367 6.8845 6.8845 7.0108 7.0108 7.0682 7.0682 7.3335 7.3335 7.5298 7.5298 7.5413 7.5413 7.6385 7.6385 7.7523 7.7523 8.6964 8.6964 9.0107 9.0107 12.1933 12.1933 13.7443 13.7443 15.9519 15.9519 16.0920 16.0920 k = 0.5000 0.1554 0.3925 ( 1700 PWs) bands (ev): -4.2944 -4.2944 3.0521 3.0521 4.3406 4.3406 5.0375 5.0375 6.8972 6.8972 7.0218 7.0218 7.0771 7.0771 7.3307 7.3307 7.5263 7.5263 7.5354 7.5354 7.6315 7.6315 7.7480 7.7480 8.7325 8.7325 9.0637 9.0637 12.0828 12.0828 13.7588 13.7588 15.8488 15.8488 16.1446 16.1446 k = 0.5000 0.1628 0.3821 ( 1706 PWs) bands (ev): -4.3050 -4.3050 3.0223 3.0223 4.3981 4.3981 5.0380 5.0380 6.9099 6.9099 7.0330 7.0330 7.0859 7.0859 7.3286 7.3286 7.5220 7.5220 7.5293 7.5293 7.6239 7.6239 7.7428 7.7428 8.7712 8.7712 9.1167 9.1167 11.9722 11.9722 13.7785 13.7785 15.7205 15.7205 16.2176 16.2176 k = 0.5000 0.1702 0.3716 ( 1708 PWs) bands (ev): -4.3154 -4.3154 2.9935 2.9935 4.4553 4.4553 5.0383 5.0383 6.9225 6.9225 7.0441 7.0441 7.0947 7.0947 7.3275 7.3275 7.5168 7.5168 7.5232 7.5232 7.6158 7.6158 7.7368 7.7368 8.8126 8.8126 9.1694 9.1694 11.8613 11.8613 13.8034 13.8034 15.5902 15.5902 16.2906 16.2906 k = 0.5000 0.1776 0.3611 ( 1706 PWs) bands (ev): -4.3255 -4.3255 2.9659 2.9659 4.5118 4.5118 5.0384 5.0384 6.9352 6.9352 7.0552 7.0552 7.1035 7.1035 7.3275 7.3275 7.5110 7.5110 7.5171 7.5171 7.6072 7.6072 7.7302 7.7302 8.8568 8.8568 9.2210 9.2210 11.7503 11.7503 13.8335 13.8335 15.4628 15.4628 16.3600 16.3600 k = 0.5000 0.1850 0.3507 ( 1708 PWs) bands (ev): -4.3352 -4.3352 2.9397 2.9397 4.5671 4.5671 5.0383 5.0383 6.9476 6.9476 7.0661 7.0661 7.1124 7.1124 7.3284 7.3284 7.5043 7.5043 7.5113 7.5113 7.5982 7.5982 7.7227 7.7227 8.9038 8.9038 9.2713 9.2713 11.6392 11.6392 13.8686 13.8686 15.3404 15.3404 16.4239 16.4239 k = 0.5000 0.1925 0.3402 ( 1714 PWs) bands (ev): -4.3445 -4.3445 2.9149 2.9149 4.6209 4.6209 5.0380 5.0380 6.9598 6.9598 7.0766 7.0766 7.1212 7.1212 7.3303 7.3303 7.4968 7.4968 7.5059 7.5059 7.5888 7.5888 7.7145 7.7145 8.9536 8.9536 9.3198 9.3198 11.5281 11.5281 13.9085 13.9085 15.2244 15.2244 16.4812 16.4812 k = 0.5000 0.1999 0.3297 ( 1712 PWs) bands (ev): -4.3534 -4.3534 2.8917 2.8917 4.6727 4.6727 5.0379 5.0379 6.9716 6.9716 7.0867 7.0867 7.1304 7.1304 7.3333 7.3333 7.4889 7.4889 7.5009 7.5009 7.5791 7.5791 7.7057 7.7057 9.0063 9.0063 9.3661 9.3661 11.4172 11.4172 13.9529 13.9529 15.1155 15.1155 16.5305 16.5305 k = 0.5000 0.2073 0.3193 ( 1710 PWs) bands (ev): -4.3617 -4.3617 2.8700 2.8700 4.7221 4.7221 5.0377 5.0377 6.9828 6.9828 7.0961 7.0961 7.1398 7.1398 7.3372 7.3372 7.4806 7.4806 7.4962 7.4962 7.5693 7.5693 7.6964 7.6964 9.0617 9.0617 9.4098 9.4098 11.3068 11.3068 14.0013 14.0013 15.0144 15.0144 16.5706 16.5706 k = 0.5000 0.2147 0.3088 ( 1704 PWs) bands (ev): -4.3694 -4.3694 2.8500 2.8500 4.7687 4.7687 5.0377 5.0377 6.9934 6.9934 7.1049 7.1049 7.1496 7.1496 7.3419 7.3419 7.4723 7.4723 7.4921 7.4921 7.5594 7.5594 7.6866 7.6866 9.1198 9.1198 9.4507 9.4507 11.1973 11.1973 14.0532 14.0532 14.9215 14.9215 16.6002 16.6002 k = 0.5000 0.2221 0.2983 ( 1708 PWs) bands (ev): -4.3766 -4.3766 2.8318 2.8318 4.8119 4.8119 5.0380 5.0380 7.0031 7.0031 7.1129 7.1129 7.1596 7.1596 7.3470 7.3470 7.4639 7.4639 7.4884 7.4884 7.5494 7.5494 7.6763 7.6763 9.1802 9.1802 9.4883 9.4883 11.0890 11.0890 14.1076 14.1076 14.8371 14.8371 16.6186 16.6186 k = 0.5000 0.2295 0.2879 ( 1710 PWs) bands (ev): -4.3831 -4.3831 2.8153 2.8153 4.8512 4.8512 5.0386 5.0386 7.0119 7.0119 7.1203 7.1203 7.1697 7.1697 7.3523 7.3523 7.4560 7.4560 7.4853 7.4853 7.5395 7.5395 7.6659 7.6659 9.2428 9.2428 9.5226 9.5226 10.9826 10.9826 14.1637 14.1637 14.7614 14.7614 16.6253 16.6253 k = 0.5000 0.2369 0.2774 ( 1704 PWs) bands (ev): -4.3889 -4.3889 2.8006 2.8006 4.8861 4.8861 5.0398 5.0398 7.0198 7.0198 7.1271 7.1271 7.1798 7.1798 7.3577 7.3577 7.4488 7.4488 7.4829 7.4829 7.5299 7.5299 7.6555 7.6555 9.3070 9.3070 9.5534 9.5534 10.8789 10.8789 14.2200 14.2200 14.6946 14.6946 16.6207 16.6207 k = 0.5000 0.2443 0.2669 ( 1702 PWs) bands (ev): -4.3940 -4.3940 2.7878 2.7878 4.9161 4.9161 5.0419 5.0419 7.0265 7.0265 7.1334 7.1334 7.1895 7.1895 7.3624 7.3624 7.4427 7.4427 7.4811 7.4811 7.5206 7.5206 7.6453 7.6453 9.3719 9.3719 9.5805 9.5805 10.7789 10.7789 14.2750 14.2750 14.6369 14.6369 16.6062 16.6062 k = 0.5000 0.2517 0.2565 ( 1702 PWs) bands (ev): -4.3983 -4.3983 2.7770 2.7770 4.9407 4.9407 5.0450 5.0450 7.0320 7.0320 7.1390 7.1390 7.1986 7.1986 7.3660 7.3660 7.4382 7.4382 7.4799 7.4799 7.5119 7.5119 7.6355 7.6355 9.4362 9.4362 9.6038 9.6038 10.6842 10.6842 14.3267 14.3267 14.5885 14.5885 16.5842 16.5842 k = 0.5000 0.2591 0.2460 ( 1702 PWs) bands (ev): -4.4019 -4.4019 2.7680 2.7680 4.9594 4.9594 5.0492 5.0492 7.0365 7.0365 7.1440 7.1440 7.2068 7.2068 7.3682 7.3682 7.4355 7.4355 7.4794 7.4794 7.5040 7.5040 7.6266 7.6266 9.4980 9.4980 9.6234 9.6234 10.5967 10.5967 14.3727 14.3727 14.5498 14.5498 16.5582 16.5582 k = 0.5000 0.2665 0.2355 ( 1702 PWs) bands (ev): -4.4048 -4.4048 2.7611 2.7611 4.9725 4.9725 5.0541 5.0541 7.0398 7.0398 7.1482 7.1482 7.2137 7.2137 7.3690 7.3690 7.4346 7.4346 7.4793 7.4793 7.4973 7.4973 7.6190 7.6190 9.5538 9.5538 9.6397 9.6397 10.5198 10.5198 14.4097 14.4097 14.5218 14.5218 16.5321 16.5321 k = 0.5000 0.2739 0.2251 ( 1702 PWs) bands (ev): -4.4068 -4.4068 2.7561 2.7561 4.9808 4.9808 5.0589 5.0589 7.0422 7.0422 7.1513 7.1513 7.2189 7.2189 7.3688 7.3688 7.4349 7.4349 7.4793 7.4793 7.4922 7.4922 7.6130 7.6130 9.5983 9.5983 9.6536 9.6536 10.4578 10.4578 14.4337 14.4337 14.5062 14.5062 16.5100 16.5100 k = 0.5000 0.2813 0.2146 ( 1694 PWs) bands (ev): -4.4080 -4.4080 2.7531 2.7531 4.9853 4.9853 5.0624 5.0624 7.0437 7.0437 7.1534 7.1534 7.2223 7.2223 7.3683 7.3683 7.4356 7.4356 7.4792 7.4792 7.4892 7.4892 7.6092 7.6092 9.6250 9.6250 9.6660 9.6660 10.4166 10.4166 14.4431 14.4431 14.5028 14.5028 16.4952 16.4952 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -4.4084 -4.4084 2.7521 2.7521 4.9867 4.9867 5.0636 5.0636 7.0442 7.0442 7.1540 7.1540 7.2234 7.2234 7.3681 7.3681 7.4359 7.4359 7.4790 7.4790 7.4882 7.4882 7.6079 7.6079 9.6329 9.6329 9.6719 9.6719 10.4021 10.4021 14.4445 14.4445 14.5036 14.5036 16.4900 16.4900 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -4.4084 -4.4084 2.7521 2.7521 4.9867 4.9867 5.0636 5.0636 7.0442 7.0442 7.1540 7.1540 7.2234 7.2234 7.3681 7.3681 7.4359 7.4359 7.4790 7.4790 7.4882 7.4882 7.6079 7.6079 9.6329 9.6329 9.6719 9.6719 10.4021 10.4021 14.4445 14.4445 14.5036 14.5036 16.4900 16.4900 k = 0.4963 0.2866 0.2161 ( 1694 PWs) bands (ev): -4.4080 -4.4080 2.7531 2.7531 4.9854 4.9854 5.0624 5.0624 7.0437 7.0437 7.1534 7.1534 7.2223 7.2223 7.3683 7.3683 7.4356 7.4356 7.4792 7.4792 7.4892 7.4892 7.6092 7.6092 9.6251 9.6251 9.6660 9.6660 10.4164 10.4164 14.4431 14.4431 14.5028 14.5028 16.4951 16.4951 k = 0.4926 0.2844 0.2281 ( 1700 PWs) bands (ev): -4.4068 -4.4068 2.7560 2.7560 4.9809 4.9809 5.0590 5.0590 7.0423 7.0423 7.1514 7.1514 7.2190 7.2190 7.3688 7.3688 7.4349 7.4349 7.4793 7.4793 7.4921 7.4921 7.6130 7.6130 9.5988 9.5988 9.6538 9.6538 10.4571 10.4571 14.4340 14.4340 14.5060 14.5060 16.5097 16.5097 k = 0.4890 0.2823 0.2401 ( 1702 PWs) bands (ev): -4.4048 -4.4048 2.7610 2.7610 4.9728 4.9728 5.0542 5.0542 7.0399 7.0399 7.1482 7.1482 7.2138 7.2138 7.3690 7.3690 7.4344 7.4344 7.4794 7.4794 7.4971 7.4971 7.6188 7.6188 9.5547 9.5547 9.6401 9.6401 10.5183 10.5183 14.4105 14.4105 14.5212 14.5212 16.5316 16.5316 k = 0.4853 0.2802 0.2522 ( 1704 PWs) bands (ev): -4.4020 -4.4020 2.7678 2.7678 4.9598 4.9598 5.0493 5.0493 7.0365 7.0365 7.1441 7.1441 7.2069 7.2069 7.3685 7.3685 7.4349 7.4349 7.4799 7.4799 7.5036 7.5036 7.6264 7.6264 9.4992 9.4992 9.6243 9.6243 10.5944 10.5944 14.3744 14.3744 14.5483 14.5483 16.5575 16.5575 k = 0.4816 0.2781 0.2642 ( 1705 PWs) bands (ev): -4.3985 -4.3985 2.7767 2.7767 4.9413 4.9413 5.0451 5.0451 7.0321 7.0321 7.1393 7.1393 7.1987 7.1987 7.3668 7.3668 7.4366 7.4366 7.4812 7.4812 7.5112 7.5112 7.6352 7.6352 9.4376 9.4376 9.6055 9.6055 10.6807 10.6807 14.3299 14.3299 14.5856 14.5856 16.5834 16.5834 k = 0.4779 0.2759 0.2762 ( 1705 PWs) bands (ev): -4.3942 -4.3942 2.7874 2.7874 4.9171 4.9171 5.0421 5.0421 7.0267 7.0267 7.1338 7.1338 7.1894 7.1894 7.3641 7.3641 7.4392 7.4392 7.4837 7.4837 7.5195 7.5195 7.6449 7.6449 9.3732 9.3732 9.5835 9.5835 10.7738 10.7738 14.2805 14.2805 14.6318 14.6318 16.6054 16.6054 k = 0.4743 0.2738 0.2882 ( 1708 PWs) bands (ev): -4.3891 -4.3891 2.8000 2.8000 4.8874 4.8874 5.0401 5.0401 7.0200 7.0200 7.1278 7.1278 7.1791 7.1791 7.3608 7.3608 7.4424 7.4424 7.4875 7.4875 7.5284 7.5284 7.6551 7.6551 9.3079 9.3079 9.5584 9.5584 10.8715 10.8715 14.2290 14.2290 14.6863 14.6863 16.6203 16.6203 k = 0.4706 0.2717 0.3002 ( 1714 PWs) bands (ev): -4.3834 -4.3834 2.8144 2.8144 4.8527 4.8527 5.0391 5.0391 7.0123 7.0123 7.1215 7.1215 7.1682 7.1682 7.3571 7.3571 7.4458 7.4458 7.4927 7.4927 7.5376 7.5376 7.6654 7.6654 9.2430 9.2430 9.5304 9.5304 10.9718 10.9718 14.1778 14.1778 14.7487 14.7487 16.6253 16.6253 k = 0.4669 0.2696 0.3122 ( 1713 PWs) bands (ev): -4.3770 -4.3770 2.8307 2.8307 4.8137 4.8137 5.0387 5.0387 7.0036 7.0036 7.1148 7.1148 7.1569 7.1569 7.3537 7.3537 7.4492 7.4492 7.4991 7.4991 7.5471 7.5471 7.6758 7.6758 9.1794 9.1794 9.4997 9.4997 11.0731 11.0731 14.1293 14.1293 14.8184 14.8184 16.6191 16.6191 k = 0.4632 0.2674 0.3242 ( 1709 PWs) bands (ev): -4.3699 -4.3699 2.8487 2.8487 4.7707 4.7707 5.0388 5.0388 6.9941 6.9941 7.1079 7.1079 7.1454 7.1454 7.3508 7.3508 7.4527 7.4527 7.5064 7.5064 7.5568 7.5568 7.6861 7.6861 9.1176 9.1176 9.4667 9.4667 11.1738 11.1738 14.0855 14.0855 14.8953 14.8953 16.6009 16.6009 k = 0.4596 0.2653 0.3362 ( 1705 PWs) bands (ev): -4.3623 -4.3623 2.8683 2.8683 4.7243 4.7243 5.0394 5.0394 6.9837 6.9837 7.1004 7.1004 7.1338 7.1338 7.3486 7.3486 7.4560 7.4560 7.5142 7.5142 7.5665 7.5665 7.6960 7.6960 9.0579 9.0579 9.4317 9.4317 11.2726 11.2726 14.0484 14.0484 14.9788 14.9788 16.5711 16.5711 k = 0.4559 0.2632 0.3482 ( 1707 PWs) bands (ev): -4.3541 -4.3541 2.8896 2.8896 4.6749 4.6749 5.0402 5.0402 6.9726 6.9726 7.0923 7.0923 7.1223 7.1223 7.3473 7.3473 7.4591 7.4591 7.5222 7.5222 7.5761 7.5761 7.7054 7.7054 9.0006 9.0006 9.3949 9.3949 11.3679 11.3679 14.0199 14.0199 15.0687 15.0687 16.5301 16.5301 k = 0.4522 0.2611 0.3602 ( 1709 PWs) bands (ev): -4.3453 -4.3453 2.9124 2.9124 4.6230 4.6230 5.0413 5.0413 6.9608 6.9608 7.0834 7.0834 7.1113 7.1113 7.3470 7.3470 7.4623 7.4623 7.5302 7.5302 7.5856 7.5856 7.7143 7.7143 8.9458 8.9458 9.3567 9.3567 11.4582 11.4582 14.0018 14.0018 15.1646 15.1646 16.4787 16.4787 k = 0.4485 0.2590 0.3722 ( 1708 PWs) bands (ev): -4.3361 -4.3361 2.9366 2.9366 4.5691 4.5691 5.0426 5.0426 6.9487 6.9487 7.0737 7.0737 7.1008 7.1008 7.3478 7.3478 7.4653 7.4653 7.5382 7.5382 7.5949 7.5949 7.7225 7.7225 8.8938 8.8938 9.3174 9.3174 11.5419 11.5419 13.9959 13.9959 15.2661 15.2661 16.4180 16.4180 k = 0.4449 0.2568 0.3842 ( 1708 PWs) bands (ev): -4.3266 -4.3266 2.9620 2.9620 4.5136 4.5136 5.0442 5.0442 6.9362 6.9362 7.0633 7.0633 7.0909 7.0909 7.3497 7.3497 7.4682 7.4682 7.5458 7.5458 7.6039 7.6039 7.7301 7.7301 8.8446 8.8446 9.2772 9.2772 11.6177 11.6177 14.0036 14.0036 15.3728 15.3728 16.3489 16.3489 k = 0.4412 0.2547 0.3962 ( 1710 PWs) bands (ev): -4.3166 -4.3166 2.9885 2.9885 4.4571 4.4571 5.0458 5.0458 6.9235 6.9235 7.0523 7.0523 7.0815 7.0815 7.3526 7.3526 7.4709 7.4709 7.5530 7.5530 7.6125 7.6125 7.7370 7.7370 8.7982 8.7982 9.2364 9.2364 11.6844 11.6844 14.0261 14.0261 15.4842 15.4842 16.2724 16.2724 k = 0.4375 0.2526 0.4082 ( 1705 PWs) bands (ev): -4.3064 -4.3064 3.0159 3.0159 4.4000 4.4000 5.0476 5.0476 6.9107 6.9107 7.0411 7.0411 7.0725 7.0725 7.3567 7.3567 7.4733 7.4733 7.5599 7.5599 7.6207 7.6207 7.7431 7.7431 8.7548 8.7548 9.1955 9.1955 11.7412 11.7412 14.0642 14.0642 15.5998 15.5998 16.1896 16.1896 k = 0.4338 0.2505 0.4203 ( 1708 PWs) bands (ev): -4.2960 -4.2960 3.0440 3.0440 4.3430 4.3430 5.0495 5.0495 6.8977 6.8977 7.0298 7.0298 7.0636 7.0636 7.3616 7.3616 7.4754 7.4754 7.5661 7.5661 7.6283 7.6283 7.7484 7.7484 8.7143 8.7143 9.1544 9.1544 11.7876 11.7876 14.1180 14.1180 15.7183 15.7183 16.1024 16.1024 k = 0.4301 0.2483 0.4323 ( 1708 PWs) bands (ev): -4.2854 -4.2854 3.0724 3.0724 4.2866 4.2866 5.0515 5.0515 6.8847 6.8847 7.0185 7.0185 7.0548 7.0548 7.3675 7.3675 7.4772 7.4772 7.5719 7.5719 7.6354 7.6354 7.7531 7.7531 8.6768 8.6768 9.1135 9.1135 11.8238 11.8238 14.1870 14.1870 15.8340 15.8340 16.0170 16.0170 k = 0.4265 0.2462 0.4443 ( 1706 PWs) bands (ev): -4.2747 -4.2747 3.1007 3.1007 4.2314 4.2314 5.0536 5.0536 6.8719 6.8719 7.0075 7.0075 7.0462 7.0462 7.3742 7.3742 7.4787 7.4787 7.5770 7.5770 7.6418 7.6418 7.7571 7.7571 8.6425 8.6425 9.0731 9.0731 11.8505 11.8505 14.2701 14.2701 15.8750 15.8750 16.0060 16.0060 k = 0.4228 0.2441 0.4563 ( 1704 PWs) bands (ev): -4.2640 -4.2640 3.1285 3.1285 4.1784 4.1784 5.0557 5.0557 6.8592 6.8592 6.9967 6.9967 7.0376 7.0376 7.3817 7.3817 7.4798 7.4798 7.5815 7.5815 7.6474 7.6474 7.7605 7.7605 8.6111 8.6111 9.0333 9.0333 11.8685 11.8685 14.3652 14.3652 15.7919 15.7919 16.1199 16.1199 k = 0.4191 0.2420 0.4683 ( 1702 PWs) bands (ev): -4.2534 -4.2534 3.1551 3.1551 4.1282 4.1282 5.0579 5.0579 6.8467 6.8467 6.9862 6.9862 7.0291 7.0291 7.3898 7.3898 7.4807 7.4807 7.5854 7.5854 7.6522 7.6522 7.7634 7.7634 8.5827 8.5827 8.9944 8.9944 11.8791 11.8791 14.4699 14.4699 15.6940 15.6940 16.2506 16.2506 k = 0.4154 0.2399 0.4803 ( 1702 PWs) bands (ev): -4.2430 -4.2430 3.1797 3.1797 4.0819 4.0819 5.0601 5.0601 6.8346 6.8346 6.9760 6.9760 7.0206 7.0206 7.3984 7.3984 7.4812 7.4812 7.5885 7.5885 7.6561 7.6561 7.7660 7.7660 8.5571 8.5571 8.9565 8.9565 11.8835 11.8835 14.5801 14.5801 15.5963 15.5963 16.3856 16.3856 k = 0.4118 0.2377 0.4923 ( 1704 PWs) bands (ev): -4.2328 -4.2328 3.2014 3.2014 4.0408 4.0408 5.0623 5.0623 6.8228 6.8228 6.9661 6.9661 7.0123 7.0123 7.4074 7.4074 7.4816 7.4816 7.5910 7.5910 7.6589 7.6589 7.7684 7.7684 8.5344 8.5344 8.9198 8.9198 11.8830 11.8830 14.6893 14.6893 15.5057 15.5057 16.5228 16.5228 k = 0.4081 0.2356 0.5043 ( 1706 PWs) bands (ev): -4.2229 -4.2229 3.2191 3.2191 4.0059 4.0059 5.0645 5.0645 6.8115 6.8115 6.9564 6.9564 7.0039 7.0039 7.4164 7.4164 7.4819 7.4819 7.5928 7.5928 7.6607 7.6607 7.7709 7.7709 8.5145 8.5145 8.8843 8.8843 11.8785 11.8785 14.7849 14.7849 15.4340 15.4340 16.6608 16.6608 k = 0.4044 0.2335 0.5163 ( 1704 PWs) bands (ev): -4.2134 -4.2134 3.2317 3.2317 3.9788 3.9788 5.0667 5.0667 6.8008 6.8008 6.9471 6.9471 6.9958 6.9958 7.4252 7.4252 7.4828 7.4828 7.5941 7.5941 7.6614 7.6614 7.7735 7.7735 8.4971 8.4971 8.8504 8.8504 11.8713 11.8713 14.8437 14.8437 15.4033 15.4033 16.7987 16.7987 k = 0.4007 0.2314 0.5283 ( 1702 PWs) bands (ev): -4.2044 -4.2044 3.2381 3.2381 3.9605 3.9605 5.0689 5.0689 6.7906 6.7906 6.9379 6.9379 6.9878 6.9878 7.4332 7.4332 7.4845 7.4845 7.5948 7.5948 7.6612 7.6612 7.7763 7.7763 8.4822 8.4822 8.8181 8.8181 11.8621 11.8621 14.8420 14.8420 15.4361 15.4361 16.9349 16.9349 k = 0.3971 0.2292 0.5403 ( 1700 PWs) bands (ev): -4.1960 -4.1960 3.2378 3.2378 3.9517 3.9517 5.0710 5.0710 6.7810 6.7810 6.9291 6.9291 6.9800 6.9800 7.4396 7.4396 7.4876 7.4876 7.5951 7.5951 7.6602 7.6602 7.7795 7.7795 8.4696 8.4696 8.7874 8.7874 11.8515 11.8515 14.7857 14.7857 15.5247 15.5247 17.0676 17.0676 k = 0.3934 0.2271 0.5523 ( 1698 PWs) bands (ev): -4.1883 -4.1883 3.2306 3.2306 3.9528 3.9528 5.0731 5.0731 6.7722 6.7722 6.9203 6.9203 6.9722 6.9722 7.4439 7.4439 7.4927 7.4927 7.5952 7.5952 7.6586 7.6586 7.7831 7.7831 8.4591 8.4591 8.7585 8.7585 11.8403 11.8403 14.6986 14.6986 15.6431 15.6431 17.1925 17.1925 k = 0.3897 0.2250 0.5643 ( 1699 PWs) bands (ev): -4.1813 -4.1813 3.2172 3.2172 3.9632 3.9632 5.0750 5.0750 6.7640 6.7640 6.9118 6.9118 6.9647 6.9647 7.4461 7.4461 7.4994 7.4994 7.5953 7.5953 7.6567 7.6567 7.7870 7.7870 8.4504 8.4504 8.7314 8.7314 11.8288 11.8288 14.5970 14.5970 15.7723 15.7723 17.2442 17.2442 k = 0.3860 0.2229 0.5764 ( 1698 PWs) bands (ev): -4.1752 -4.1752 3.1986 3.1986 3.9818 3.9818 5.0768 5.0768 6.7567 6.7567 6.9034 6.9034 6.9572 6.9572 7.4467 7.4467 7.5067 7.5067 7.5960 7.5960 7.6548 7.6548 7.7912 7.7912 8.4434 8.4434 8.7062 8.7062 11.8175 11.8175 14.4885 14.4885 15.9008 15.9008 17.2261 17.2261 k = 0.3824 0.2208 0.5884 ( 1696 PWs) bands (ev): -4.1700 -4.1700 3.1761 3.1761 4.0075 4.0075 5.0785 5.0785 6.7502 6.7502 6.8952 6.8952 6.9497 6.9497 7.4462 7.4462 7.5136 7.5136 7.5981 7.5981 7.6533 7.6533 7.7958 7.7958 8.4379 8.4379 8.6829 8.6829 11.8066 11.8066 14.3766 14.3766 16.0195 16.0195 17.2238 17.2238 k = 0.3787 0.2186 0.6004 ( 1700 PWs) bands (ev): -4.1657 -4.1657 3.1511 3.1511 4.0389 4.0389 5.0800 5.0800 6.7445 6.7445 6.8871 6.8871 6.9424 6.9424 7.4451 7.4451 7.5185 7.5185 7.6023 7.6023 7.6525 7.6525 7.8005 7.8005 8.4336 8.4336 8.6614 8.6614 11.7964 11.7964 14.2636 14.2636 16.1204 16.1204 17.2456 17.2456 k = 0.3750 0.2165 0.6124 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.6250-0.0722 0.4082 ( 1710 PWs) bands (ev): -4.1626 -4.1626 3.1248 3.1248 4.0748 4.0748 5.0814 5.0814 6.7395 6.7395 6.8791 6.8791 6.9351 6.9351 7.4434 7.4434 7.5208 7.5208 7.6094 7.6094 7.6527 7.6527 7.8055 7.8055 8.4303 8.4303 8.6418 8.6418 11.7870 11.7870 14.1504 14.1504 16.1972 16.1972 17.2963 17.2963 k = 0.6188-0.0830 0.4082 ( 1696 PWs) bands (ev): -4.1585 -4.1585 3.0805 3.0805 4.1401 4.1401 5.0836 5.0836 6.7324 6.7324 6.8656 6.8656 6.9231 6.9231 7.4406 7.4406 7.5213 7.5213 7.6250 7.6250 7.6554 7.6554 7.8146 7.8146 8.4260 8.4260 8.6107 8.6107 11.7723 11.7723 13.9578 13.9578 16.3053 16.3053 17.4122 17.4122 k = 0.6125-0.0938 0.4082 ( 1696 PWs) bands (ev): -4.1550 -4.1550 3.0379 3.0379 4.2067 4.2067 5.0857 5.0857 6.7254 6.7254 6.8511 6.8511 6.9114 6.9114 7.4378 7.4378 7.5207 7.5207 7.6415 7.6415 7.6598 7.6598 7.8241 7.8241 8.4215 8.4215 8.5807 8.5807 11.7582 11.7582 13.7657 13.7657 16.4137 16.4137 17.5343 17.5343 k = 0.6062-0.1046 0.4082 ( 1692 PWs) bands (ev): -4.1520 -4.1520 2.9973 2.9973 4.2742 4.2742 5.0878 5.0878 6.7187 6.7187 6.8358 6.8358 6.9002 6.9002 7.4350 7.4350 7.5194 7.5194 7.6574 7.6574 7.6671 7.6671 7.8340 7.8340 8.4169 8.4169 8.5521 8.5521 11.7447 11.7447 13.5756 13.5756 16.5222 16.5222 17.6609 17.6609 k = 0.6000-0.1155 0.4082 ( 1692 PWs) bands (ev): -4.1496 -4.1496 2.9587 2.9587 4.3423 4.3423 5.0898 5.0898 6.7124 6.7124 6.8196 6.8196 6.8894 6.8894 7.4323 7.4323 7.5179 7.5179 7.6697 7.6697 7.6799 7.6799 7.8440 7.8440 8.4118 8.4118 8.5251 8.5251 11.7320 11.7320 13.3890 13.3890 16.6303 16.6303 17.7908 17.7908 k = 0.5938-0.1263 0.4082 ( 1692 PWs) bands (ev): -4.1476 -4.1476 2.9221 2.9221 4.4104 4.4104 5.0919 5.0919 6.7064 6.7064 6.8026 6.8026 6.8793 6.8793 7.4299 7.4299 7.5163 7.5163 7.6797 7.6797 7.6963 7.6963 7.8541 7.8541 8.4057 8.4057 8.5001 8.5001 11.7200 11.7200 13.2069 13.2069 16.7376 16.7376 17.9227 17.9227 k = 0.5875-0.1371 0.4082 ( 1692 PWs) bands (ev): -4.1460 -4.1460 2.8877 2.8877 4.4781 4.4781 5.0941 5.0941 6.7007 6.7007 6.7851 6.7851 6.8698 6.8698 7.4276 7.4276 7.5146 7.5146 7.6904 7.6904 7.7132 7.7132 7.8642 7.8642 8.3979 8.3979 8.4781 8.4781 11.7087 11.7087 13.0305 13.0305 16.8438 16.8438 18.0556 18.0556 k = 0.5813-0.1479 0.4082 ( 1692 PWs) bands (ev): -4.1448 -4.1448 2.8554 2.8554 4.5447 4.5447 5.0964 5.0964 6.6952 6.6952 6.7671 6.7671 6.8610 6.8610 7.4255 7.4255 7.5131 7.5131 7.7021 7.7021 7.7300 7.7300 7.8745 7.8745 8.3875 8.3875 8.4600 8.4600 11.6981 11.6981 12.8605 12.8605 16.9482 16.9482 18.1885 18.1885 k = 0.5750-0.1588 0.4082 ( 1692 PWs) bands (ev): -4.1439 -4.1439 2.8254 2.8254 4.6097 4.6097 5.0989 5.0989 6.6900 6.6900 6.7491 6.7491 6.8529 6.8529 7.4237 7.4237 7.5116 7.5116 7.7147 7.7147 7.7463 7.7463 7.8849 7.8849 8.3736 8.3736 8.4465 8.4465 11.6883 11.6883 12.6979 12.6979 17.0504 17.0504 18.3201 18.3201 k = 0.5687-0.1696 0.4082 ( 1706 PWs) bands (ev): -4.1432 -4.1432 2.7975 2.7975 4.6724 4.6724 5.1016 5.1016 6.6845 6.6845 6.7313 6.7313 6.8454 6.8454 7.4219 7.4219 7.5103 7.5103 7.7279 7.7279 7.7618 7.7618 7.8953 7.8953 8.3565 8.3565 8.4370 8.4370 11.6792 11.6792 12.5436 12.5436 17.1497 17.1497 18.4494 18.4494 k = 0.5625-0.1804 0.4082 ( 1706 PWs) bands (ev): -4.1428 -4.1428 2.7721 2.7721 4.7321 4.7321 5.1048 5.1048 6.6786 6.6786 6.7146 6.7146 6.8387 6.8387 7.4205 7.4205 7.5091 7.5091 7.7416 7.7416 7.7766 7.7766 7.9063 7.9063 8.3379 8.3379 8.4308 8.4308 11.6708 11.6708 12.3983 12.3983 17.2454 17.2454 18.5750 18.5750 k = 0.5563-0.1912 0.4082 ( 1706 PWs) bands (ev): -4.1425 -4.1425 2.7489 2.7489 4.7880 4.7880 5.1087 5.1087 6.6713 6.6713 6.7001 6.7001 6.8326 6.8326 7.4191 7.4191 7.5081 7.5081 7.7554 7.7554 7.7903 7.7903 7.9176 7.9176 8.3186 8.3186 8.4266 8.4266 11.6631 11.6631 12.2632 12.2632 17.3367 17.3367 18.6957 18.6957 k = 0.5500-0.2021 0.4082 ( 1702 PWs) bands (ev): -4.1423 -4.1423 2.7282 2.7282 4.8393 4.8393 5.1134 5.1134 6.6611 6.6611 6.6897 6.6897 6.8273 6.8273 7.4179 7.4179 7.5072 7.5072 7.7691 7.7691 7.8030 7.8030 7.9294 7.9294 8.2994 8.2994 8.4237 8.4237 11.6560 11.6560 12.1390 12.1390 17.4228 17.4228 18.8104 18.8104 k = 0.5437-0.2129 0.4082 ( 1702 PWs) bands (ev): -4.1423 -4.1423 2.7098 2.7098 4.8848 4.8848 5.1193 5.1193 6.6483 6.6483 6.6831 6.6831 6.8225 6.8225 7.4169 7.4169 7.5065 7.5065 7.7821 7.7821 7.8141 7.8141 7.9415 7.9415 8.2809 8.2809 8.4216 8.4216 11.6494 11.6494 12.0268 12.0268 17.5025 17.5025 18.9182 18.9182 k = 0.5375-0.2237 0.4082 ( 1702 PWs) bands (ev): -4.1423 -4.1423 2.6938 2.6938 4.9238 4.9238 5.1267 5.1267 6.6348 6.6348 6.6788 6.6788 6.8183 6.8183 7.4160 7.4160 7.5059 7.5059 7.7942 7.7942 7.8238 7.8238 7.9538 7.9538 8.2635 8.2635 8.4200 8.4200 11.6432 11.6432 11.9276 11.9276 17.5748 17.5748 19.0182 19.0182 k = 0.5312-0.2345 0.4082 ( 1702 PWs) bands (ev): -4.1424 -4.1424 2.6802 2.6802 4.9554 4.9554 5.1356 5.1356 6.6221 6.6221 6.6759 6.6759 6.8148 6.8148 7.4152 7.4152 7.5054 7.5054 7.8051 7.8051 7.8320 7.8320 7.9659 7.9659 8.2474 8.2474 8.4189 8.4189 11.6370 11.6370 11.8428 11.8428 17.6387 17.6387 19.1088 19.1088 k = 0.5250-0.2454 0.4082 ( 1702 PWs) bands (ev): -4.1424 -4.1424 2.6691 2.6691 4.9796 4.9796 5.1456 5.1456 6.6108 6.6108 6.6737 6.6737 6.8120 6.8120 7.4146 7.4146 7.5050 7.5050 7.8144 7.8144 7.8386 7.8386 7.9773 7.9773 8.2332 8.2332 8.4181 8.4181 11.6302 11.6302 11.7738 11.7738 17.6930 17.6930 19.1883 19.1883 k = 0.5188-0.2562 0.4082 ( 1706 PWs) bands (ev): -4.1425 -4.1425 2.6604 2.6604 4.9967 4.9967 5.1558 5.1558 6.6015 6.6015 6.6721 6.6721 6.8097 6.8097 7.4139 7.4139 7.5045 7.5045 7.8220 7.8220 7.8436 7.8436 7.9874 7.9874 8.2212 8.2212 8.4176 8.4176 11.6216 11.6216 11.7224 11.7224 17.7366 17.7366 19.2541 19.2541 k = 0.5125-0.2670 0.4082 ( 1712 PWs) bands (ev): -4.1426 -4.1426 2.6542 2.6542 5.0078 5.0078 5.1645 5.1645 6.5946 6.5946 6.6710 6.6710 6.8081 6.8081 7.4136 7.4136 7.5043 7.5043 7.8275 7.8275 7.8470 7.8470 7.9954 7.9954 8.2120 8.2120 8.4171 8.4171 11.6106 11.6106 11.6901 11.6901 17.7686 17.7686 19.3036 19.3037 k = 0.5062-0.2778 0.4082 ( 1712 PWs) bands (ev): -4.1426 -4.1426 2.6505 2.6505 5.0140 5.0140 5.1704 5.1704 6.5903 6.5903 6.6704 6.6704 6.8071 6.8071 7.4134 7.4134 7.5042 7.5042 7.8309 7.8309 7.8491 7.8491 8.0006 8.0006 8.2061 8.2061 8.4169 8.4169 11.6001 11.6001 11.6743 11.6743 17.7881 17.7881 19.3345 19.3345 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -4.1427 -4.1427 2.6493 2.6493 5.0160 5.0160 5.1725 5.1725 6.5888 6.5888 6.6701 6.6701 6.8068 6.8068 7.4130 7.4130 7.5039 7.5039 7.8320 7.8320 7.8499 7.8499 8.0024 8.0024 8.2037 8.2037 8.4168 8.4168 11.5958 11.5958 11.6699 11.6699 17.7946 17.7946 19.3450 19.3450 Writing output data file Cu2Se.save init_run : 0.14s CPU 0.34s WALL ( 1 calls) electrons : 51.17s CPU 53.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 51.16s CPU 53.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 366 calls) cegterg : 46.42s CPU 47.33s WALL ( 427 calls) Called by sum_band: Called by *egterg: h_psi : 23.02s CPU 23.96s WALL ( 6082 calls) s_psi : 1.20s CPU 1.23s WALL ( 6082 calls) g_psi : 0.05s CPU 0.06s WALL ( 5289 calls) cdiaghg : 22.06s CPU 22.03s WALL ( 5655 calls) cegterg:over : 1.50s CPU 1.54s WALL ( 5289 calls) cegterg:upda : 1.01s CPU 0.99s WALL ( 5289 calls) cegterg:last : 0.63s CPU 0.68s WALL ( 1126 calls) cdiaghg:chol : 1.04s CPU 1.13s WALL ( 5655 calls) cdiaghg:inve : 0.66s CPU 0.59s WALL ( 5655 calls) cdiaghg:para : 1.27s CPU 1.32s WALL ( 11310 calls) Called by h_psi: h_psi:vloc : 20.16s CPU 20.98s WALL ( 6082 calls) h_psi:vnl : 2.84s CPU 2.94s WALL ( 6082 calls) add_vuspsi : 1.53s CPU 1.59s WALL ( 6082 calls) General routines calbec : 1.29s CPU 1.34s WALL ( 6082 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.93s CPU 19.63s WALL ( 470188 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.17s WALL ( 732 calls) Parallel routines fft_scatter : 9.30s CPU 9.68s WALL ( 470211 calls) PWSCF : 0m59.93s CPU 1m18.06s WALL This run was terminated on: 17:41:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=