Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:29 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: ./NaCl.save/ 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 37 30 8 897 667 103 Max 38 31 9 900 679 109 Sum 1345 1111 313 32311 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 7.7374 a.u. unit-cell volume = 327.5384 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.737353 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 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= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027397 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027397 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027397 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027397 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027397 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027397 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027397 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027397 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027397 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027397 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027397 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027397 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027397 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027397 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027397 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027397 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027397 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027397 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027397 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027397 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027397 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027397 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027397 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027397 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027397 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027397 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027397 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027397 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027397 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027397 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027397 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027397 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027397 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027397 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027397 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027397 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027397 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027397 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027397 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027397 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027397 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027397 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027397 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027397 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027397 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027397 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027397 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027397 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027397 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027397 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027397 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027397 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027397 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027397 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027397 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027397 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027397 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027397 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027397 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027397 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027397 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027397 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027397 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027397 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027397 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027397 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027397 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027397 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027397 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027397 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027397 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027397 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027397 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027397 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027397 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027397 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027397 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027397 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027397 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027397 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027397 k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027397 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027397 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027397 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027397 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027397 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027397 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027397 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027397 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027397 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027397 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027397 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027397 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027397 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027397 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027397 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027397 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027397 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027397 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027397 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027397 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027397 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027397 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027397 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027397 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027397 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027397 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027397 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027397 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027397 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027397 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027397 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027397 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027397 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027397 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027397 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027397 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027397 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027397 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027397 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027397 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027397 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027397 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027397 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027397 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027397 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027397 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027397 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027397 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027397 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027397 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027397 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027397 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027397 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027397 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027397 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027397 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027397 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027397 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027397 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027397 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027397 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027397 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027397 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027397 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027397 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027397 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027397 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027397 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027397 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027397 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027397 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027397 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027397 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027397 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027397 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027397 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 167) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027397 k( 168) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027397 k( 169) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027397 k( 170) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027397 k( 171) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027397 k( 172) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027397 k( 173) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027397 k( 174) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027397 k( 175) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027397 k( 176) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027397 k( 177) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027397 k( 178) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027397 k( 179) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027397 k( 180) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027397 k( 181) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027397 k( 182) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027397 k( 183) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027397 k( 184) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027397 k( 185) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027397 k( 186) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027397 k( 187) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027397 k( 188) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027397 k( 189) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027397 k( 190) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027397 k( 191) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027397 k( 192) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027397 k( 193) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027397 k( 194) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027397 k( 195) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027397 k( 196) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027397 k( 197) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027397 k( 198) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027397 k( 199) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027397 k( 200) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027397 k( 201) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027397 k( 202) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027397 k( 203) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027397 k( 204) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027397 k( 205) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027397 k( 206) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027397 k( 207) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027397 k( 208) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027397 k( 209) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027397 k( 210) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027397 k( 211) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027397 k( 212) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027397 k( 213) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 215) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027397 k( 216) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027397 k( 217) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027397 k( 218) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027397 k( 219) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027397 k( 220) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027397 k( 221) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027397 k( 222) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027397 k( 223) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027397 k( 224) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027397 k( 225) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027397 k( 226) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027397 k( 227) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027397 k( 228) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027397 k( 229) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027397 k( 230) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027397 k( 231) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027397 k( 232) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027397 k( 233) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027397 k( 234) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027397 k( 235) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027397 k( 236) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027397 k( 237) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027397 k( 238) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027397 k( 239) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027397 k( 240) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027397 k( 241) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027397 k( 242) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027397 k( 243) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027397 k( 244) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027397 k( 245) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027397 k( 246) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027397 k( 247) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027397 k( 248) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 250) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027397 k( 251) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027397 k( 252) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027397 k( 253) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027397 k( 254) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027397 k( 255) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027397 k( 256) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027397 k( 257) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027397 k( 258) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027397 k( 259) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027397 k( 260) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027397 k( 261) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027397 k( 262) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027397 k( 263) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027397 k( 264) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027397 k( 265) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027397 k( 266) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027397 k( 267) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027397 k( 268) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027397 k( 269) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 271) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027397 k( 272) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027397 k( 273) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027397 k( 274) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027397 k( 275) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027397 k( 276) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027397 k( 277) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027397 k( 278) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027397 k( 279) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027397 k( 280) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027397 k( 281) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027397 k( 282) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027397 k( 283) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027397 k( 284) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027397 k( 285) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027397 k( 286) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027397 k( 287) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027397 k( 288) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027397 k( 289) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027397 k( 290) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027397 k( 291) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027397 k( 292) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027397 k( 293) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027397 k( 294) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027397 k( 295) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027397 k( 296) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027397 k( 297) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027397 k( 298) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027397 k( 299) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027397 k( 300) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027397 k( 301) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027397 k( 302) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027397 k( 303) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027397 k( 304) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027397 k( 305) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027397 k( 306) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027397 k( 307) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027397 k( 308) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027397 k( 309) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 311) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027397 k( 312) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027397 k( 313) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027397 k( 314) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027397 k( 315) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027397 k( 316) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027397 k( 317) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027397 k( 318) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027397 k( 319) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027397 k( 320) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027397 k( 321) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027397 k( 322) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027397 k( 323) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027397 k( 324) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027397 k( 325) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027397 k( 326) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027397 k( 327) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027397 k( 328) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027397 k( 329) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027397 k( 330) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027397 k( 331) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027397 k( 332) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027397 k( 333) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027397 k( 334) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027397 k( 335) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027397 k( 336) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027397 k( 337) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027397 k( 338) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027397 k( 339) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027397 k( 340) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027397 k( 341) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027397 k( 342) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027397 k( 343) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027397 k( 344) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 345) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 346) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027397 k( 347) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027397 k( 348) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027397 k( 349) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027397 k( 350) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027397 k( 351) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027397 k( 352) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027397 k( 353) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027397 k( 354) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027397 k( 355) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027397 k( 356) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027397 k( 357) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027397 k( 358) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027397 k( 359) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027397 k( 360) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027397 k( 361) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027397 k( 362) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027397 k( 363) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027397 k( 364) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027397 k( 365) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0090909 -0.0000000 0.0090909), wk = 0.0027397 k( 3) = ( 0.0181818 -0.0000000 0.0181818), wk = 0.0027397 k( 4) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0027397 k( 5) = ( 0.0363636 -0.0000000 0.0363636), wk = 0.0027397 k( 6) = ( 0.0454546 -0.0000000 0.0454545), wk = 0.0027397 k( 7) = ( 0.0545455 -0.0000000 0.0545454), wk = 0.0027397 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027397 k( 9) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0027397 k( 10) = ( 0.0818182 -0.0000000 0.0818182), wk = 0.0027397 k( 11) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0027397 k( 12) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0027397 k( 13) = ( 0.1090909 -0.0000000 0.1090909), wk = 0.0027397 k( 14) = ( 0.1181818 -0.0000000 0.1181818), wk = 0.0027397 k( 15) = ( 0.1272727 -0.0000000 0.1272727), wk = 0.0027397 k( 16) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0027397 k( 17) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0027397 k( 18) = ( 0.1545455 -0.0000000 0.1545455), wk = 0.0027397 k( 19) = ( 0.1636364 -0.0000000 0.1636364), wk = 0.0027397 k( 20) = ( 0.1727273 -0.0000000 0.1727273), wk = 0.0027397 k( 21) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0027397 k( 22) = ( 0.1909091 -0.0000000 0.1909091), wk = 0.0027397 k( 23) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0027397 k( 24) = ( 0.2090909 -0.0000000 0.2090909), wk = 0.0027397 k( 25) = ( 0.2181818 -0.0000000 0.2181818), wk = 0.0027397 k( 26) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0027397 k( 27) = ( 0.2363636 -0.0000000 0.2363636), wk = 0.0027397 k( 28) = ( 0.2454545 -0.0000000 0.2454545), wk = 0.0027397 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027397 k( 30) = ( 0.2636364 -0.0000000 0.2636364), wk = 0.0027397 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027397 k( 32) = ( 0.2818182 -0.0000000 0.2818182), wk = 0.0027397 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027397 k( 34) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0027397 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027397 k( 36) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0027397 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027397 k( 38) = ( 0.3363636 -0.0000000 0.3363636), wk = 0.0027397 k( 39) = ( 0.3454546 -0.0000000 0.3454545), wk = 0.0027397 k( 40) = ( 0.3545454 -0.0000000 0.3545454), wk = 0.0027397 k( 41) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0027397 k( 42) = ( 0.3727273 -0.0000000 0.3727273), wk = 0.0027397 k( 43) = ( 0.3818182 -0.0000000 0.3818182), wk = 0.0027397 k( 44) = ( 0.3909091 -0.0000000 0.3909091), wk = 0.0027397 k( 45) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0027397 k( 46) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0027397 k( 47) = ( 0.4181818 -0.0000000 0.4181818), wk = 0.0027397 k( 48) = ( 0.4272727 -0.0000000 0.4272727), wk = 0.0027397 k( 49) = ( 0.4363636 -0.0000000 0.4363636), wk = 0.0027397 k( 50) = ( 0.4454546 -0.0000000 0.4454546), wk = 0.0027397 k( 51) = ( 0.4545455 -0.0000000 0.4545454), wk = 0.0027397 k( 52) = ( 0.4636364 -0.0000000 0.4636364), wk = 0.0027397 k( 53) = ( 0.4727273 -0.0000000 0.4727273), wk = 0.0027397 k( 54) = ( 0.4818182 -0.0000000 0.4818182), wk = 0.0027397 k( 55) = ( 0.4909091 -0.0000000 0.4909091), wk = 0.0027397 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027397 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027397 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027397 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027397 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027397 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027397 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027397 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027397 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027397 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027397 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027397 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027397 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027397 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027397 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027397 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027397 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027397 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027397 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027397 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027397 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027397 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027397 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027397 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027397 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027397 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027397 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027397 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027397 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027397 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027397 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027397 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027397 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027397 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027397 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027397 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027397 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027397 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027397 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027397 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027397 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027397 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027397 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027397 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027397 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027397 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027397 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027397 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027397 k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027397 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027397 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027397 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027397 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027397 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027397 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027397 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027397 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027397 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027397 k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027397 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027397 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027397 k( 123) = ( 0.2715517 0.2715517 0.5431034), wk = 0.0027397 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027397 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027397 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027397 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027397 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027397 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027397 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027397 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027397 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027397 k( 133) = ( 0.2068966 0.2068965 0.4137931), wk = 0.0027397 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027397 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027397 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027397 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027397 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027397 k( 139) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027397 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027397 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027397 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027397 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027397 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027397 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027397 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027397 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027397 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027397 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027397 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027397 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027397 k( 152) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027397 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027397 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027397 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027397 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027397 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027397 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027397 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027397 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027397 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027397 k( 162) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027397 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027397 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027397 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 167) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027397 k( 168) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027397 k( 169) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027397 k( 170) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027397 k( 171) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027397 k( 172) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027397 k( 173) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027397 k( 174) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027397 k( 175) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027397 k( 176) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027397 k( 177) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027397 k( 178) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027397 k( 179) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027397 k( 180) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027397 k( 181) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027397 k( 182) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027397 k( 183) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027397 k( 184) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027397 k( 185) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027397 k( 186) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027397 k( 187) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027397 k( 188) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027397 k( 189) = ( 0.2446809 0.2446808 0.2446808), wk = 0.0027397 k( 190) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027397 k( 191) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027397 k( 192) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027397 k( 193) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027397 k( 194) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027397 k( 195) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027397 k( 196) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027397 k( 197) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027397 k( 198) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027397 k( 199) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027397 k( 200) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027397 k( 201) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027397 k( 202) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027397 k( 203) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027397 k( 204) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027397 k( 205) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027397 k( 206) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027397 k( 207) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027397 k( 208) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027397 k( 209) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027397 k( 210) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027397 k( 211) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027397 k( 212) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027397 k( 213) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 215) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027397 k( 216) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027397 k( 217) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027397 k( 218) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027397 k( 219) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027397 k( 220) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027397 k( 221) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027397 k( 222) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027397 k( 223) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027397 k( 224) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027397 k( 225) = ( 0.5404412 0.4191176 0.5404412), wk = 0.0027397 k( 226) = ( 0.5441177 0.4117647 0.5441176), wk = 0.0027397 k( 227) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027397 k( 228) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027397 k( 229) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027397 k( 230) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027397 k( 231) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027397 k( 232) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027397 k( 233) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027397 k( 234) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027397 k( 235) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027397 k( 236) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027397 k( 237) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027397 k( 238) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027397 k( 239) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027397 k( 240) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027397 k( 241) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027397 k( 242) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027397 k( 243) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027397 k( 244) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027397 k( 245) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027397 k( 246) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027397 k( 247) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027397 k( 248) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 250) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027397 k( 251) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027397 k( 252) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027397 k( 253) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027397 k( 254) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027397 k( 255) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027397 k( 256) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027397 k( 257) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027397 k( 258) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027397 k( 259) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027397 k( 260) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027397 k( 261) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027397 k( 262) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027397 k( 263) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027397 k( 264) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027397 k( 265) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027397 k( 266) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027397 k( 267) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027397 k( 268) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027397 k( 269) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 271) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027397 k( 272) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027397 k( 273) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027397 k( 274) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027397 k( 275) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027397 k( 276) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027397 k( 277) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027397 k( 278) = ( 0.5000000 0.3012820 0.6987179), wk = 0.0027397 k( 279) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027397 k( 280) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027397 k( 281) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027397 k( 282) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027397 k( 283) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027397 k( 284) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027397 k( 285) = ( 0.5000000 0.3461538 0.6538461), wk = 0.0027397 k( 286) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027397 k( 287) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027397 k( 288) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027397 k( 289) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027397 k( 290) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027397 k( 291) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027397 k( 292) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027397 k( 293) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027397 k( 294) = ( 0.5000000 0.4038461 0.5961538), wk = 0.0027397 k( 295) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027397 k( 296) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027397 k( 297) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027397 k( 298) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027397 k( 299) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027397 k( 300) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027397 k( 301) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027397 k( 302) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027397 k( 303) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027397 k( 304) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027397 k( 305) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027397 k( 306) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027397 k( 307) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027397 k( 308) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027397 k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 311) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027397 k( 312) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027397 k( 313) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027397 k( 314) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027397 k( 315) = ( 0.4816177 0.4816176 0.5367647), wk = 0.0027397 k( 316) = ( 0.4779412 0.4779412 0.5441176), wk = 0.0027397 k( 317) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027397 k( 318) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027397 k( 319) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027397 k( 320) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027397 k( 321) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027397 k( 322) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027397 k( 323) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027397 k( 324) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027397 k( 325) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027397 k( 326) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027397 k( 327) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027397 k( 328) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027397 k( 329) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027397 k( 330) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027397 k( 331) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027397 k( 332) = ( 0.4191177 0.4191176 0.6617647), wk = 0.0027397 k( 333) = ( 0.4154412 0.4154412 0.6691176), wk = 0.0027397 k( 334) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027397 k( 335) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027397 k( 336) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027397 k( 337) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027397 k( 338) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027397 k( 339) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027397 k( 340) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027397 k( 341) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027397 k( 342) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027397 k( 343) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027397 k( 344) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 345) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 346) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027397 k( 347) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027397 k( 348) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027397 k( 349) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027397 k( 350) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027397 k( 351) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027397 k( 352) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027397 k( 353) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027397 k( 354) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027397 k( 355) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027397 k( 356) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027397 k( 357) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027397 k( 358) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027397 k( 359) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027397 k( 360) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027397 k( 361) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027397 k( 362) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027397 k( 363) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027397 k( 364) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027397 k( 365) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 Dense grid: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 184, 24) NL pseudopotentials 0.07 Mb ( 92, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 184, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./NaCl.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.1 secs Computing kpt #: 13 total cpu time spent up to now is 4.2 secs Computing kpt #: 14 total cpu time spent up to now is 4.4 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.7 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 6.0 secs Computing kpt #: 26 total cpu time spent up to now is 6.2 secs Computing kpt #: 27 total cpu time spent up to now is 6.3 secs Computing kpt #: 28 total cpu time spent up to now is 6.4 secs Computing kpt #: 29 total cpu time spent up to now is 6.6 secs Computing kpt #: 30 total cpu time spent up to now is 6.7 secs Computing kpt #: 31 total cpu time spent up to now is 7.0 secs Computing kpt #: 32 total cpu time spent up to now is 7.1 secs Computing kpt #: 33 total cpu time spent up to now is 7.2 secs Computing kpt #: 34 total cpu time spent up to now is 7.4 secs Computing kpt #: 35 total cpu time spent up to now is 7.6 secs Computing kpt #: 36 total cpu time spent up to now is 7.8 secs Computing kpt #: 37 total cpu time spent up to now is 8.0 secs Computing kpt #: 38 total cpu time spent up to now is 8.2 secs Computing kpt #: 39 total cpu time spent up to now is 8.4 secs Computing kpt #: 40 total cpu time spent up to now is 8.6 secs Computing kpt #: 41 total cpu time spent up to now is 8.9 secs Computing kpt #: 42 total cpu time spent up to now is 9.0 secs Computing kpt #: 43 total cpu time spent up to now is 9.2 secs Computing kpt #: 44 total cpu time spent up to now is 9.4 secs Computing kpt #: 45 total cpu time spent up to now is 9.6 secs Computing kpt #: 46 total cpu time spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.1 secs Computing kpt #: 48 total cpu time spent up to now is 10.4 secs Computing kpt #: 49 total cpu time spent up to now is 10.6 secs Computing kpt #: 50 total cpu time spent up to now is 10.9 secs Computing kpt #: 51 total cpu time spent up to now is 11.1 secs Computing kpt #: 52 total cpu time spent up to now is 11.3 secs Computing kpt #: 53 total cpu time spent up to now is 11.6 secs Computing kpt #: 54 total cpu time spent up to now is 11.8 secs Computing kpt #: 55 total cpu time spent up to now is 12.0 secs Computing kpt #: 56 total cpu time spent up to now is 12.2 secs Computing kpt #: 57 total cpu time spent up to now is 12.3 secs Computing kpt #: 58 total cpu time spent up to now is 12.5 secs Computing kpt #: 59 total cpu time spent up to now is 12.6 secs Computing kpt #: 60 total cpu time spent up to now is 12.8 secs Computing kpt #: 61 total cpu time spent up to now is 13.0 secs Computing kpt #: 62 total cpu time spent up to now is 13.1 secs Computing kpt #: 63 total cpu time spent up to now is 13.3 secs Computing kpt #: 64 total cpu time spent up to now is 13.4 secs Computing kpt #: 65 total cpu time spent up to now is 13.6 secs Computing kpt #: 66 total cpu time spent up to now is 13.7 secs Computing kpt #: 67 total cpu time spent up to now is 13.8 secs Computing kpt #: 68 total cpu time spent up to now is 14.0 secs Computing kpt #: 69 total cpu time spent up to now is 14.1 secs Computing kpt #: 70 total cpu time spent up to now is 14.2 secs Computing kpt #: 71 total cpu time spent up to now is 14.4 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 14.6 secs Computing kpt #: 74 total cpu time spent up to now is 14.8 secs Computing kpt #: 75 total cpu time spent up to now is 14.9 secs Computing kpt #: 76 total cpu time spent up to now is 15.0 secs Computing kpt #: 77 total cpu time spent up to now is 15.1 secs Computing kpt #: 78 total cpu time spent up to now is 15.3 secs Computing kpt #: 79 total cpu time spent up to now is 15.4 secs Computing kpt #: 80 total cpu time spent up to now is 15.5 secs Computing kpt #: 81 total cpu time spent up to now is 15.6 secs Computing kpt #: 82 total cpu time spent up to now is 15.8 secs Computing kpt #: 83 total cpu time spent up to now is 15.9 secs Computing kpt #: 84 total cpu time spent up to now is 16.0 secs Computing kpt #: 85 total cpu time spent up to now is 16.1 secs Computing kpt #: 86 total cpu time spent up to now is 16.3 secs Computing kpt #: 87 total cpu time spent up to now is 16.4 secs Computing kpt #: 88 total cpu time spent up to now is 16.5 secs Computing kpt #: 89 total cpu time spent up to now is 16.6 secs Computing kpt #: 90 total cpu time spent up to now is 16.8 secs Computing kpt #: 91 total cpu time spent up to now is 16.9 secs Computing kpt #: 92 total cpu time spent up to now is 17.0 secs Computing kpt #: 93 total cpu time spent up to now is 17.1 secs Computing kpt #: 94 total cpu time spent up to now is 17.3 secs Computing kpt #: 95 total cpu time spent up to now is 17.4 secs Computing kpt #: 96 total cpu time spent up to now is 17.5 secs Computing kpt #: 97 total cpu time spent up to now is 17.6 secs Computing kpt #: 98 total cpu time spent up to now is 17.8 secs Computing kpt #: 99 total cpu time spent up to now is 17.9 secs Computing kpt #: 100 total cpu time spent up to now is 18.0 secs Computing kpt #: 101 total cpu time spent up to now is 18.2 secs Computing kpt #: 102 total cpu time spent up to now is 18.3 secs Computing kpt #: 103 total cpu time spent up to now is 18.4 secs Computing kpt #: 104 total cpu time spent up to now is 18.6 secs Computing kpt #: 105 total cpu time spent up to now is 18.7 secs Computing kpt #: 106 total cpu time spent up to now is 18.8 secs Computing kpt #: 107 total cpu time spent up to now is 19.0 secs Computing kpt #: 108 total cpu time spent up to now is 19.1 secs Computing kpt #: 109 total cpu time spent up to now is 19.2 secs Computing kpt #: 110 total cpu time spent up to now is 19.4 secs Computing kpt #: 111 total cpu time spent up to now is 19.5 secs Computing kpt #: 112 total cpu time spent up to now is 19.6 secs Computing kpt #: 113 total cpu time spent up to now is 19.8 secs Computing kpt #: 114 total cpu time spent up to now is 19.9 secs Computing kpt #: 115 total cpu time spent up to now is 20.0 secs Computing kpt #: 116 total cpu time spent up to now is 20.2 secs Computing kpt #: 117 total cpu time spent up to now is 20.3 secs Computing kpt #: 118 total cpu time spent up to now is 20.4 secs Computing kpt #: 119 total cpu time spent up to now is 20.5 secs Computing kpt #: 120 total cpu time spent up to now is 20.7 secs Computing kpt #: 121 total cpu time spent up to now is 20.8 secs Computing kpt #: 122 total cpu time 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secs Computing kpt #: 138 total cpu time spent up to now is 23.0 secs Computing kpt #: 139 total cpu time spent up to now is 23.2 secs Computing kpt #: 140 total cpu time spent up to now is 23.4 secs Computing kpt #: 141 total cpu time spent up to now is 23.5 secs Computing kpt #: 142 total cpu time spent up to now is 23.7 secs Computing kpt #: 143 total cpu time spent up to now is 23.9 secs Computing kpt #: 144 total cpu time spent up to now is 24.0 secs Computing kpt #: 145 total cpu time spent up to now is 24.2 secs Computing kpt #: 146 total cpu time spent up to now is 24.3 secs Computing kpt #: 147 total cpu time spent up to now is 24.5 secs Computing kpt #: 148 total cpu time spent up to now is 24.6 secs Computing kpt #: 149 total cpu time spent up to now is 24.7 secs Computing kpt #: 150 total cpu time spent up to now is 24.9 secs Computing kpt #: 151 total cpu time spent up to now is 25.1 secs Computing kpt #: 152 total cpu time spent up to now is 25.2 secs Computing kpt #: 153 total cpu time spent up to now is 25.3 secs Computing kpt #: 154 total cpu time spent up to now is 25.5 secs Computing kpt #: 155 total cpu time spent up to now is 25.6 secs Computing kpt #: 156 total cpu time spent up to now is 25.8 secs Computing kpt #: 157 total cpu time spent up to now is 25.9 secs Computing kpt #: 158 total cpu time spent up to now is 26.1 secs Computing kpt #: 159 total cpu time spent up to now is 26.2 secs Computing kpt #: 160 total cpu time spent up to now is 26.4 secs Computing kpt #: 161 total cpu time spent up to now is 26.5 secs Computing kpt #: 162 total cpu time spent up to now is 26.7 secs Computing kpt #: 163 total cpu time spent up to now is 26.8 secs Computing kpt #: 164 total cpu time spent up to now is 26.9 secs Computing kpt #: 165 total cpu time spent up to now is 27.1 secs Computing kpt #: 166 total cpu time spent up to now is 27.2 secs Computing kpt #: 167 total cpu time spent up to now is 27.4 secs Computing kpt #: 168 total cpu time spent up to now is 27.5 secs Computing kpt #: 169 total cpu time spent up to now is 27.6 secs Computing kpt #: 170 total cpu time spent up to now is 27.8 secs Computing kpt #: 171 total cpu time spent up to now is 27.9 secs Computing kpt #: 172 total cpu time spent up to now is 28.1 secs Computing kpt #: 173 total cpu time spent up to now is 28.2 secs Computing kpt #: 174 total cpu time spent up to now is 28.4 secs Computing kpt #: 175 total cpu time spent up to now is 28.5 secs Computing kpt #: 176 total cpu time spent up to now is 28.6 secs Computing kpt #: 177 total cpu time spent up to now is 28.8 secs Computing kpt #: 178 total cpu time spent up to now is 28.9 secs Computing kpt #: 179 total cpu time spent up to now is 29.1 secs Computing kpt #: 180 total cpu time spent up to now is 29.2 secs Computing kpt #: 181 total cpu time spent up to now is 29.3 secs Computing kpt #: 182 total cpu time spent up to now is 29.5 secs Computing kpt #: 183 total cpu time spent up to now is 29.6 secs Computing kpt #: 184 total cpu time spent up to now is 29.8 secs Computing kpt #: 185 total cpu time spent up to now is 29.9 secs Computing kpt #: 186 total cpu time spent up to now is 30.1 secs Computing kpt #: 187 total cpu time spent up to now is 30.2 secs Computing kpt #: 188 total cpu time spent up to now is 30.4 secs Computing kpt #: 189 total cpu time spent up to now is 30.5 secs Computing kpt #: 190 total cpu time spent up to now is 30.7 secs Computing kpt #: 191 total cpu time spent up to now is 30.8 secs Computing kpt #: 192 total cpu time spent up to now is 30.9 secs Computing kpt #: 193 total cpu time spent up to now is 31.1 secs Computing kpt #: 194 total cpu time spent up to now is 31.2 secs Computing kpt #: 195 total cpu time spent up to now is 31.4 secs Computing kpt #: 196 total cpu time spent up to now is 31.5 secs Computing kpt #: 197 total cpu time spent up to now is 31.6 secs Computing kpt #: 198 total cpu time spent up to now is 31.8 secs Computing kpt #: 199 total cpu time spent up to now is 31.9 secs Computing kpt #: 200 total cpu time spent up to now is 32.0 secs Computing kpt #: 201 total cpu time spent up to now is 32.2 secs Computing kpt #: 202 total cpu time spent up to now is 32.3 secs Computing kpt #: 203 total cpu time spent up to now is 32.4 secs Computing kpt #: 204 total cpu time spent up to now is 32.6 secs Computing kpt #: 205 total cpu time spent up to now is 32.7 secs Computing kpt #: 206 total cpu time spent up to now is 32.8 secs Computing kpt #: 207 total cpu time spent up to now is 32.9 secs Computing kpt #: 208 total cpu time spent up to now is 33.1 secs Computing kpt #: 209 total cpu time spent up to now is 33.2 secs Computing kpt #: 210 total cpu time spent up to now is 33.3 secs Computing kpt #: 211 total cpu time spent up to now is 33.5 secs Computing kpt #: 212 total cpu time spent up to now is 33.6 secs Computing kpt #: 213 total cpu time spent up to now is 33.7 secs Computing kpt #: 214 total cpu time spent up to now is 33.9 secs Computing kpt #: 215 total cpu time spent up to now is 34.0 secs Computing kpt #: 216 total cpu time spent up to now is 34.1 secs Computing kpt #: 217 total cpu time spent up to now is 34.3 secs Computing kpt #: 218 total cpu time spent up to now is 34.4 secs Computing kpt #: 219 total cpu time spent up to now is 34.5 secs Computing kpt #: 220 total cpu time spent up to now is 34.7 secs Computing kpt #: 221 total cpu time spent up to now is 34.8 secs Computing kpt #: 222 total cpu time spent up to now is 34.9 secs Computing kpt #: 223 total cpu time spent up to now is 35.0 secs Computing kpt #: 224 total cpu time spent up to now is 35.2 secs Computing kpt #: 225 total cpu time spent up to now is 35.3 secs Computing kpt #: 226 total cpu time spent up to now is 35.4 secs Computing kpt #: 227 total cpu time spent up to now is 35.6 secs Computing kpt #: 228 total cpu time spent up to now is 35.7 secs Computing kpt #: 229 total cpu time spent up to now is 35.8 secs Computing kpt #: 230 total cpu time spent up to now is 35.9 secs Computing kpt #: 231 total cpu time spent up to now is 36.1 secs Computing kpt #: 232 total cpu time spent up to now is 36.2 secs Computing kpt #: 233 total cpu time spent up to now is 36.3 secs Computing kpt #: 234 total cpu time spent up to now is 36.4 secs Computing kpt #: 235 total cpu time spent up to now is 36.6 secs Computing kpt #: 236 total cpu time spent up to now is 36.7 secs Computing kpt #: 237 total cpu time spent up to now is 36.8 secs Computing kpt #: 238 total cpu time spent up to now is 36.9 secs Computing kpt #: 239 total cpu time spent up to now is 37.1 secs Computing kpt #: 240 total cpu time spent up to now is 37.2 secs Computing kpt #: 241 total cpu time spent up to now is 37.3 secs Computing kpt #: 242 total cpu time spent up to now is 37.5 secs Computing kpt #: 243 total cpu time spent up to now is 37.6 secs Computing kpt #: 244 total cpu time spent up to now is 37.7 secs Computing kpt #: 245 total cpu time spent up to now is 37.9 secs Computing kpt #: 246 total cpu time spent up to now is 38.0 secs Computing kpt #: 247 total cpu time spent up to now is 38.1 secs Computing kpt #: 248 total cpu time spent up to now is 38.3 secs Computing kpt #: 249 total cpu time spent up to now is 38.4 secs Computing kpt #: 250 total cpu time spent up to now is 38.6 secs Computing kpt #: 251 total cpu time spent up to now is 38.7 secs Computing kpt #: 252 total cpu time spent up to now is 38.8 secs Computing kpt #: 253 total cpu time spent up to now is 39.0 secs Computing kpt #: 254 total cpu time spent up to now is 39.1 secs Computing kpt #: 255 total cpu time spent up to now is 39.2 secs Computing kpt #: 256 total cpu time spent up to now is 39.3 secs Computing kpt #: 257 total cpu time spent up to now is 39.5 secs Computing kpt #: 258 total cpu time spent up to now is 39.6 secs Computing kpt #: 259 total cpu time spent up to now is 39.7 secs Computing kpt #: 260 total cpu time spent up to now is 39.8 secs Computing kpt #: 261 total cpu time spent up to now is 40.0 secs Computing kpt #: 262 total cpu time spent up to now is 40.1 secs Computing kpt #: 263 total cpu time spent up to now is 40.2 secs Computing kpt #: 264 total cpu time spent up to now is 40.3 secs Computing kpt #: 265 total cpu time spent up to now is 40.5 secs Computing kpt #: 266 total cpu time spent up to now is 40.6 secs Computing kpt #: 267 total cpu time spent up to now is 40.7 secs Computing kpt #: 268 total cpu time spent up to now is 40.8 secs Computing kpt #: 269 total cpu time spent up to now is 40.9 secs Computing kpt #: 270 total cpu time spent up to now is 41.1 secs Computing kpt #: 271 total cpu time spent up to now is 41.2 secs Computing kpt #: 272 total cpu time spent up to now is 41.3 secs Computing kpt #: 273 total cpu time spent up to now is 41.4 secs Computing kpt #: 274 total cpu time spent up to now is 41.6 secs Computing kpt #: 275 total cpu time spent up to now is 41.7 secs Computing kpt #: 276 total cpu time spent up to now is 41.8 secs Computing kpt #: 277 total cpu time spent up to now is 41.9 secs Computing kpt #: 278 total cpu time spent up to now is 42.1 secs Computing kpt #: 279 total cpu time spent up to now is 42.2 secs Computing kpt #: 280 total cpu time spent up to now is 42.3 secs Computing kpt #: 281 total cpu time spent up to now is 42.4 secs Computing kpt #: 282 total cpu time spent up to now is 42.6 secs Computing kpt #: 283 total cpu time spent up to now is 42.7 secs Computing kpt #: 284 total cpu time spent up to now is 42.8 secs Computing kpt #: 285 total cpu time spent up to now is 43.0 secs Computing kpt #: 286 total cpu time spent up to now is 43.1 secs Computing kpt #: 287 total cpu time spent up to now is 43.2 secs Computing kpt #: 288 total cpu time spent up to now is 43.4 secs Computing kpt #: 289 total cpu time spent up to now is 43.5 secs Computing kpt #: 290 total cpu time spent up to now is 43.6 secs Computing kpt #: 291 total cpu time spent up to now is 43.8 secs Computing kpt #: 292 total cpu time spent up to now is 43.9 secs Computing kpt #: 293 total cpu time spent up to now is 44.0 secs Computing kpt #: 294 total cpu time spent up to now is 44.2 secs Computing kpt #: 295 total cpu time spent up to now is 44.3 secs Computing kpt #: 296 total cpu time spent up to now is 44.4 secs Computing kpt #: 297 total cpu time spent up to now is 44.6 secs Computing kpt #: 298 total cpu time spent up to now is 44.7 secs Computing kpt #: 299 total cpu time spent up to now is 44.8 secs Computing kpt #: 300 total cpu time spent up to now is 44.9 secs Computing kpt #: 301 total cpu time spent up to now is 45.1 secs Computing kpt #: 302 total cpu time spent up to now is 45.2 secs Computing kpt #: 303 total cpu time spent up to now is 45.3 secs Computing kpt #: 304 total cpu time spent up to now is 45.5 secs Computing kpt #: 305 total cpu time spent up to now is 45.6 secs Computing kpt #: 306 total cpu time spent up to now is 45.7 secs Computing kpt #: 307 total cpu time spent up to now is 45.9 secs Computing kpt #: 308 total cpu time spent up to now is 46.0 secs Computing kpt #: 309 total cpu time spent up to now is 46.1 secs Computing kpt #: 310 total cpu time spent up to now is 46.2 secs Computing kpt #: 311 total cpu time spent up to now is 46.4 secs Computing kpt #: 312 total cpu time spent up to now is 46.5 secs Computing kpt #: 313 total cpu time spent up to now is 46.6 secs Computing kpt #: 314 total cpu time spent up to now is 46.8 secs Computing kpt #: 315 total cpu time spent up to now is 46.9 secs Computing kpt #: 316 total cpu time spent up to now is 47.0 secs Computing kpt #: 317 total cpu time spent up to now is 47.1 secs Computing kpt #: 318 total cpu time spent up to now is 47.3 secs Computing kpt #: 319 total cpu time spent up to now is 47.4 secs Computing kpt #: 320 total cpu time spent up to now is 47.5 secs Computing kpt #: 321 total cpu time spent up to now is 47.7 secs Computing kpt #: 322 total cpu time spent up to now is 47.8 secs Computing kpt #: 323 total cpu time spent up to now is 47.9 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 48.2 secs Computing kpt #: 326 total cpu time spent up to now is 48.3 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 48.6 secs Computing kpt #: 329 total cpu time spent up to now is 48.7 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 49.3 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 49.6 secs Computing kpt #: 337 total cpu time spent up to now is 49.7 secs Computing kpt #: 338 total cpu time spent up to now is 49.9 secs Computing kpt #: 339 total cpu time spent up to now is 50.0 secs Computing kpt #: 340 total cpu time spent up to now is 50.1 secs Computing kpt #: 341 total cpu time spent up to now is 50.3 secs Computing kpt #: 342 total cpu time spent up to now is 50.4 secs Computing kpt #: 343 total cpu time spent up to now is 50.5 secs Computing kpt #: 344 total cpu time spent up to now is 50.6 secs Computing kpt #: 345 total cpu time spent up to now is 50.8 secs Computing kpt #: 346 total cpu time spent up to now is 50.9 secs Computing kpt #: 347 total cpu time spent up to now is 51.1 secs Computing kpt #: 348 total cpu time spent up to now is 51.2 secs Computing kpt #: 349 total cpu time spent up to now is 51.4 secs Computing kpt #: 350 total cpu time spent up to now is 51.5 secs Computing kpt #: 351 total cpu time spent up to now is 51.7 secs Computing kpt #: 352 total cpu time spent up to now is 51.9 secs Computing kpt #: 353 total cpu time spent up to now is 52.1 secs Computing kpt #: 354 total cpu time spent up to now is 52.2 secs Computing kpt #: 355 total cpu time spent up to now is 52.4 secs Computing kpt #: 356 total cpu time spent up to now is 52.6 secs Computing kpt #: 357 total cpu time spent up to now is 52.8 secs Computing kpt #: 358 total cpu time spent up to now is 52.9 secs Computing kpt #: 359 total cpu time spent up to now is 53.1 secs Computing kpt #: 360 total cpu time spent up to now is 53.3 secs Computing kpt #: 361 total cpu time spent up to now is 53.5 secs Computing kpt #: 362 total cpu time spent up to now is 53.7 secs Computing kpt #: 363 total cpu time spent up to now is 53.9 secs Computing kpt #: 364 total cpu time spent up to now is 54.1 secs Computing kpt #: 365 total cpu time spent up to now is 54.3 secs ethr = 6.25E-08, avg # of iterations = 15.2 total cpu time spent up to now is 54.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5213 -20.5213 -20.5213 -20.5213 -12.0917 -12.0917 0.3158 0.3158 0.4415 0.4415 0.4415 0.4415 5.2163 5.2163 11.3554 11.3554 11.3554 11.3554 11.3562 11.3562 k = 0.0091-0.0052 0.0074 ( 3047 PWs) bands (ev): -48.6664 -48.6664 -20.6998 -20.6998 -20.5212 -20.5212 -20.5211 -20.5211 -12.0915 -12.0915 0.3148 0.3148 0.4399 0.4399 0.4411 0.4411 5.2200 5.2200 11.3500 11.3500 11.3570 11.3570 11.3577 11.3577 k = 0.0182-0.0105 0.0148 ( 3035 PWs) bands (ev): -48.6664 -48.6664 -20.6998 -20.6998 -20.5211 -20.5211 -20.5211 -20.5211 -12.0906 -12.0906 0.3117 0.3117 0.4352 0.4352 0.4396 0.4396 5.2308 5.2308 11.3334 11.3334 11.3620 11.3620 11.3627 11.3627 k = 0.0273-0.0157 0.0223 ( 3043 PWs) bands (ev): -48.6664 -48.6664 -20.6999 -20.6999 -20.5212 -20.5212 -20.5211 -20.5211 -12.0893 -12.0893 0.3063 0.3063 0.4275 0.4275 0.4372 0.4372 5.2488 5.2488 11.3063 11.3063 11.3703 11.3703 11.3711 11.3711 k = 0.0364-0.0210 0.0297 ( 3043 PWs) bands (ev): -48.6664 -48.6664 -20.6999 -20.6999 -20.5213 -20.5213 -20.5212 -20.5212 -12.0874 -12.0874 0.2985 0.2985 0.4173 0.4173 0.4339 0.4339 5.2738 5.2738 11.2692 11.2692 11.3820 11.3820 11.3829 11.3829 k = 0.0455-0.0262 0.0371 ( 3043 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5214 -20.5214 -20.5212 -20.5212 -12.0850 -12.0850 0.2877 0.2877 0.4052 0.4052 0.4296 0.4296 5.3056 5.3056 11.2233 11.2233 11.3969 11.3969 11.3980 11.3980 k = 0.0545-0.0315 0.0445 ( 3035 PWs) bands (ev): -48.6664 -48.6664 -20.7001 -20.7001 -20.5215 -20.5215 -20.5212 -20.5212 -12.0820 -12.0820 0.2737 0.2737 0.3918 0.3918 0.4244 0.4244 5.3440 5.3440 11.1694 11.1694 11.4150 11.4150 11.4164 11.4164 k = 0.0636-0.0367 0.0520 ( 3031 PWs) bands (ev): -48.6664 -48.6664 -20.7001 -20.7001 -20.5216 -20.5216 -20.5213 -20.5213 -12.0786 -12.0786 0.2559 0.2559 0.3778 0.3778 0.4183 0.4183 5.3887 5.3887 11.1086 11.1086 11.4364 11.4364 11.4380 11.4380 k = 0.0727-0.0420 0.0594 ( 3031 PWs) bands (ev): -48.6664 -48.6664 -20.7003 -20.7003 -20.5218 -20.5218 -20.5213 -20.5213 -12.0747 -12.0747 0.2342 0.2342 0.3637 0.3637 0.4114 0.4114 5.4393 5.4393 11.0419 11.0419 11.4609 11.4609 11.4629 11.4629 k = 0.0818-0.0472 0.0668 ( 3019 PWs) bands (ev): -48.6663 -48.6663 -20.7003 -20.7003 -20.5219 -20.5219 -20.5214 -20.5214 -12.0702 -12.0702 0.2084 0.2084 0.3500 0.3500 0.4036 0.4036 5.4957 5.4957 10.9704 10.9704 11.4886 11.4886 11.4910 11.4910 k = 0.0909-0.0525 0.0742 ( 3019 PWs) bands (ev): -48.6663 -48.6663 -20.7005 -20.7005 -20.5222 -20.5222 -20.5214 -20.5214 -12.0654 -12.0654 0.1789 0.1789 0.3366 0.3366 0.3951 0.3951 5.5573 5.5573 10.8950 10.8950 11.5194 11.5194 11.5221 11.5221 k = 0.1000-0.0577 0.0816 ( 3011 PWs) bands (ev): -48.6663 -48.6663 -20.7006 -20.7006 -20.5223 -20.5223 -20.5215 -20.5215 -12.0601 -12.0601 0.1462 0.1462 0.3234 0.3234 0.3858 0.3858 5.6238 5.6238 10.8164 10.8164 11.5532 11.5532 11.5564 11.5564 k = 0.1091-0.0630 0.0891 ( 3027 PWs) bands (ev): -48.6663 -48.6663 -20.7008 -20.7008 -20.5227 -20.5227 -20.5217 -20.5217 -12.0543 -12.0543 0.1106 0.1106 0.3104 0.3104 0.3757 0.3757 5.6949 5.6949 10.7354 10.7354 11.5900 11.5900 11.5936 11.5936 k = 0.1182-0.0682 0.0965 ( 3027 PWs) bands (ev): -48.6663 -48.6663 -20.7010 -20.7010 -20.5229 -20.5229 -20.5218 -20.5218 -12.0482 -12.0482 0.0727 0.0727 0.2974 0.2974 0.3650 0.3650 5.7702 5.7702 10.6527 10.6527 11.6297 11.6297 11.6338 11.6338 k = 0.1273-0.0735 0.1039 ( 3027 PWs) bands (ev): -48.6663 -48.6663 -20.7012 -20.7012 -20.5232 -20.5232 -20.5219 -20.5219 -12.0417 -12.0417 0.0329 0.0329 0.2842 0.2842 0.3536 0.3536 5.8493 5.8493 10.5689 10.5689 11.6722 11.6723 11.6769 11.6769 k = 0.1364-0.0787 0.1113 ( 3018 PWs) bands (ev): -48.6663 -48.6663 -20.7014 -20.7014 -20.5235 -20.5235 -20.5220 -20.5220 -12.0348 -12.0348 -0.0084 -0.0084 0.2709 0.2709 0.3417 0.3417 5.9318 5.9318 10.4843 10.4843 11.7176 11.7176 11.7228 11.7228 k = 0.1455-0.0840 0.1188 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7016 -20.7016 -20.5238 -20.5238 -20.5221 -20.5221 -12.0277 -12.0277 -0.0509 -0.0509 0.2573 0.2573 0.3292 0.3292 6.0173 6.0173 10.3995 10.3995 11.7656 11.7656 11.7715 11.7715 k = 0.1545-0.0892 0.1262 ( 3014 PWs) bands (ev): -48.6662 -48.6662 -20.7018 -20.7018 -20.5240 -20.5240 -20.5223 -20.5223 -12.0202 -12.0202 -0.0942 -0.0942 0.2434 0.2434 0.3162 0.3162 6.1054 6.1054 10.3148 10.3148 11.8163 11.8163 11.8228 11.8228 k = 0.1636-0.0945 0.1336 ( 3010 PWs) bands (ev): -48.6662 -48.6662 -20.7020 -20.7020 -20.5243 -20.5243 -20.5224 -20.5224 -12.0124 -12.0124 -0.1380 -0.1380 0.2293 0.2293 0.3028 0.3028 6.1958 6.1958 10.2305 10.2305 11.8695 11.8695 11.8767 11.8768 k = 0.1727-0.0997 0.1410 ( 3010 PWs) bands (ev): -48.6662 -48.6662 -20.7022 -20.7022 -20.5246 -20.5246 -20.5225 -20.5225 -12.0045 -12.0045 -0.1820 -0.1820 0.2150 0.2150 0.2890 0.2890 6.2880 6.2880 10.1470 10.1470 11.7639 11.7639 11.9253 11.9253 k = 0.1818-0.1050 0.1485 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7025 -20.7025 -20.5250 -20.5250 -20.5227 -20.5227 -11.9963 -11.9963 -0.2262 -0.2262 0.2004 0.2004 0.2749 0.2749 6.3815 6.3815 10.0643 10.0643 11.6524 11.6524 11.9834 11.9834 k = 0.1909-0.1102 0.1559 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7027 -20.7027 -20.5254 -20.5254 -20.5229 -20.5229 -11.9879 -11.9879 -0.2701 -0.2701 0.1857 0.1857 0.2604 0.2604 6.4761 6.4761 9.9829 9.9829 11.5429 11.5429 12.0439 12.0439 k = 0.2000-0.1155 0.1633 ( 3018 PWs) bands (ev): -48.6661 -48.6661 -20.7030 -20.7030 -20.5257 -20.5257 -20.5230 -20.5230 -11.9794 -11.9794 -0.3137 -0.3137 0.1708 0.1708 0.2458 0.2458 6.5711 6.5711 9.9028 9.9028 11.4359 11.4359 12.1067 12.1067 k = 0.2091-0.1207 0.1707 ( 3018 PWs) bands (ev): -48.6661 -48.6661 -20.7032 -20.7032 -20.5260 -20.5260 -20.5232 -20.5232 -11.9708 -11.9708 -0.3568 -0.3568 0.1558 0.1558 0.2309 0.2309 6.6662 6.6662 9.8241 9.8241 11.3321 11.3321 12.1716 12.1716 k = 0.2182-0.1260 0.1781 ( 3018 PWs) bands (ev): -48.6661 -48.6661 -20.7035 -20.7035 -20.5264 -20.5264 -20.5233 -20.5233 -11.9621 -11.9621 -0.3992 -0.3992 0.1407 0.1407 0.2160 0.2160 6.7609 6.7609 9.7471 9.7471 11.2319 11.2319 12.2386 12.2386 k = 0.2273-0.1312 0.1856 ( 3034 PWs) bands (ev): -48.6661 -48.6661 -20.7038 -20.7038 -20.5268 -20.5268 -20.5236 -20.5236 -11.9533 -11.9533 -0.4408 -0.4408 0.1255 0.1255 0.2009 0.2009 6.8546 6.8546 9.6719 9.6719 11.1361 11.1361 12.3077 12.3077 k = 0.2364-0.1365 0.1930 ( 3042 PWs) bands (ev): -48.6661 -48.6661 -20.7041 -20.7041 -20.5272 -20.5272 -20.5238 -20.5238 -11.9445 -11.9445 -0.4815 -0.4815 0.1104 0.1104 0.1858 0.1858 6.9468 6.9468 9.5985 9.5985 11.0451 11.0451 12.3787 12.3787 k = 0.2455-0.1417 0.2004 ( 3042 PWs) bands (ev): -48.6661 -48.6661 -20.7043 -20.7043 -20.5275 -20.5275 -20.5239 -20.5239 -11.9357 -11.9357 -0.5211 -0.5211 0.0953 0.0953 0.1708 0.1708 7.0369 7.0369 9.5271 9.5271 10.9596 10.9596 12.4515 12.4515 k = 0.2545-0.1470 0.2078 ( 3042 PWs) bands (ev): -48.6661 -48.6661 -20.7046 -20.7046 -20.5279 -20.5279 -20.5241 -20.5241 -11.9270 -11.9270 -0.5596 -0.5596 0.0804 0.0804 0.1558 0.1558 7.1242 7.1242 9.4577 9.4577 10.8802 10.8802 12.5261 12.5261 k = 0.2636-0.1522 0.2153 ( 3042 PWs) bands (ev): -48.6661 -48.6661 -20.7048 -20.7048 -20.5282 -20.5282 -20.5243 -20.5243 -11.9183 -11.9183 -0.5969 -0.5969 0.0655 0.0655 0.1409 0.1409 7.2082 7.2082 9.3904 9.3904 10.8077 10.8077 12.6024 12.6025 k = 0.2727-0.1575 0.2227 ( 3042 PWs) bands (ev): -48.6660 -48.6660 -20.7050 -20.7050 -20.5285 -20.5285 -20.5244 -20.5244 -11.9097 -11.9097 -0.6329 -0.6329 0.0509 0.0509 0.1262 0.1262 7.2880 7.2880 9.3253 9.3253 10.7427 10.7427 12.6803 12.6803 k = 0.2818-0.1627 0.2301 ( 3038 PWs) bands (ev): -48.6660 -48.6660 -20.7052 -20.7052 -20.5288 -20.5288 -20.5245 -20.5245 -11.9012 -11.9012 -0.6676 -0.6676 0.0364 0.0364 0.1117 0.1117 7.3631 7.3631 9.2624 9.2624 10.6857 10.6857 12.7597 12.7597 k = 0.2909-0.1680 0.2375 ( 3042 PWs) bands (ev): -48.6660 -48.6660 -20.7055 -20.7055 -20.5291 -20.5291 -20.5247 -20.5247 -11.8929 -11.8929 -0.7008 -0.7008 0.0222 0.0222 0.0975 0.0975 7.4327 7.4327 9.2018 9.2018 10.6376 10.6376 12.8406 12.8406 k = 0.3000-0.1732 0.2449 ( 3042 PWs) bands (ev): -48.6660 -48.6660 -20.7057 -20.7057 -20.5294 -20.5294 -20.5249 -20.5249 -11.8848 -11.8848 -0.7327 -0.7327 0.0084 0.0084 0.0835 0.0835 7.4963 7.4963 9.1436 9.1436 10.5988 10.5988 12.9227 12.9227 k = 0.3091-0.1785 0.2524 ( 3038 PWs) bands (ev): -48.6660 -48.6660 -20.7059 -20.7059 -20.5296 -20.5296 -20.5250 -20.5250 -11.8768 -11.8768 -0.7630 -0.7630 -0.0051 -0.0051 0.0699 0.0699 7.5532 7.5532 9.0877 9.0877 10.5698 10.5698 13.0060 13.0060 k = 0.3182-0.1837 0.2598 ( 3050 PWs) bands (ev): -48.6660 -48.6660 -20.7062 -20.7062 -20.5300 -20.5300 -20.5252 -20.5252 -11.8691 -11.8691 -0.7919 -0.7919 -0.0183 -0.0183 0.0567 0.0567 7.6030 7.6030 9.0342 9.0342 10.5508 10.5508 13.0904 13.0904 k = 0.3273-0.1890 0.2672 ( 3050 PWs) bands (ev): -48.6659 -48.6659 -20.7064 -20.7064 -20.5302 -20.5302 -20.5254 -20.5254 -11.8616 -11.8616 -0.8193 -0.8193 -0.0310 -0.0310 0.0438 0.0438 7.6455 7.6455 8.9832 8.9832 10.5421 10.5421 13.1757 13.1757 k = 0.3364-0.1942 0.2746 ( 3054 PWs) bands (ev): -48.6659 -48.6659 -20.7066 -20.7066 -20.5305 -20.5305 -20.5255 -20.5255 -11.8543 -11.8543 -0.8452 -0.8452 -0.0433 -0.0433 0.0315 0.0315 7.6806 7.6806 8.9347 8.9347 10.5435 10.5435 13.2619 13.2619 k = 0.3455-0.1994 0.2821 ( 3050 PWs) bands (ev): -48.6659 -48.6659 -20.7067 -20.7067 -20.5307 -20.5307 -20.5256 -20.5256 -11.8474 -11.8474 -0.8695 -0.8695 -0.0551 -0.0551 0.0196 0.0196 7.7085 7.7085 8.8886 8.8886 10.5546 10.5546 13.3486 13.3486 k = 0.3545-0.2047 0.2895 ( 3050 PWs) bands (ev): -48.6659 -48.6659 -20.7069 -20.7069 -20.5309 -20.5309 -20.5258 -20.5258 -11.8408 -11.8408 -0.8924 -0.8924 -0.0664 -0.0664 0.0082 0.0082 7.7294 7.7294 8.8451 8.8451 10.5748 10.5748 13.4358 13.4358 k = 0.3636-0.2099 0.2969 ( 3050 PWs) bands (ev): -48.6659 -48.6659 -20.7071 -20.7071 -20.5311 -20.5311 -20.5259 -20.5259 -11.8344 -11.8344 -0.9137 -0.9137 -0.0772 -0.0772 -0.0027 -0.0027 7.7439 7.7439 8.8041 8.8041 10.6033 10.6033 13.5231 13.5231 k = 0.3727-0.2152 0.3043 ( 3054 PWs) bands (ev): -48.6659 -48.6659 -20.7073 -20.7073 -20.5313 -20.5313 -20.5260 -20.5260 -11.8284 -11.8284 -0.9336 -0.9336 -0.0874 -0.0874 -0.0130 -0.0130 7.7527 7.7527 8.7657 8.7657 10.6391 10.6391 13.6103 13.6104 k = 0.3818-0.2204 0.3118 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7073 -20.7073 -20.5315 -20.5315 -20.5261 -20.5261 -11.8228 -11.8228 -0.9520 -0.9520 -0.0970 -0.0970 -0.0226 -0.0226 7.7566 7.7566 8.7299 8.7299 10.6809 10.6809 13.6972 13.6972 k = 0.3909-0.2257 0.3192 ( 3030 PWs) bands (ev): -48.6658 -48.6658 -20.7074 -20.7074 -20.5315 -20.5315 -20.5262 -20.5262 -11.8175 -11.8175 -0.9689 -0.9689 -0.1060 -0.1060 -0.0317 -0.0317 7.7563 7.7563 8.6967 8.6967 10.7276 10.7276 13.7832 13.7832 k = 0.4000-0.2309 0.3266 ( 3030 PWs) bands (ev): -48.6658 -48.6658 -20.7075 -20.7075 -20.5317 -20.5317 -20.5263 -20.5263 -11.8127 -11.8127 -0.9843 -0.9843 -0.1143 -0.1143 -0.0401 -0.0401 7.7528 7.7528 8.6660 8.6660 10.7776 10.7776 13.8680 13.8680 k = 0.4091-0.2362 0.3340 ( 3026 PWs) bands (ev): -48.6658 -48.6658 -20.7076 -20.7076 -20.5318 -20.5318 -20.5263 -20.5263 -11.8081 -11.8081 -0.9983 -0.9983 -0.1220 -0.1220 -0.0479 -0.0479 7.7468 7.7468 8.6381 8.6381 10.8296 10.8296 13.9510 13.9510 k = 0.4182-0.2414 0.3414 ( 3026 PWs) bands (ev): -48.6658 -48.6658 -20.7077 -20.7077 -20.5320 -20.5320 -20.5264 -20.5264 -11.8040 -11.8040 -1.0109 -1.0109 -0.1290 -0.1290 -0.0550 -0.0550 7.7391 7.7391 8.6127 8.6127 10.8822 10.8822 14.0315 14.0315 k = 0.4273-0.2467 0.3489 ( 3026 PWs) bands (ev): -48.6658 -48.6658 -20.7078 -20.7078 -20.5321 -20.5321 -20.5265 -20.5265 -11.8004 -11.8004 -1.0221 -1.0221 -0.1353 -0.1353 -0.0613 -0.0613 7.7304 7.7304 8.5900 8.5900 10.9339 10.9339 14.1087 14.1087 k = 0.4364-0.2519 0.3563 ( 3018 PWs) bands (ev): -48.6657 -48.6657 -20.7079 -20.7079 -20.5321 -20.5321 -20.5265 -20.5265 -11.7971 -11.7971 -1.0320 -1.0320 -0.1409 -0.1409 -0.0670 -0.0670 7.7213 7.7213 8.5699 8.5699 10.9835 10.9835 14.1817 14.1817 k = 0.4455-0.2572 0.3637 ( 3018 PWs) bands (ev): -48.6657 -48.6657 -20.7079 -20.7079 -20.5322 -20.5322 -20.5266 -20.5266 -11.7942 -11.7942 -1.0405 -1.0405 -0.1458 -0.1458 -0.0719 -0.0719 7.7124 7.7124 8.5525 8.5525 11.0296 11.0296 14.2492 14.2492 k = 0.4545-0.2624 0.3711 ( 3018 PWs) bands (ev): -48.6657 -48.6657 -20.7080 -20.7080 -20.5322 -20.5322 -20.5266 -20.5266 -11.7918 -11.7918 -1.0476 -1.0476 -0.1500 -0.1500 -0.0761 -0.0761 7.7040 7.7040 8.5378 8.5378 11.0710 11.0710 14.3102 14.3102 k = 0.4636-0.2677 0.3786 ( 3022 PWs) bands (ev): -48.6657 -48.6657 -20.7081 -20.7081 -20.5323 -20.5323 -20.5267 -20.5267 -11.7898 -11.7898 -1.0534 -1.0534 -0.1534 -0.1534 -0.0796 -0.0796 7.6967 7.6967 8.5257 8.5257 11.1066 11.1066 14.3630 14.3630 k = 0.4727-0.2729 0.3860 ( 3018 PWs) bands (ev): -48.6657 -48.6657 -20.7081 -20.7081 -20.5323 -20.5323 -20.5267 -20.5267 -11.7883 -11.7883 -1.0580 -1.0580 -0.1560 -0.1560 -0.0823 -0.0823 7.6907 7.6907 8.5164 8.5164 11.1354 11.1354 14.4062 14.4062 k = 0.4818-0.2782 0.3934 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7081 -20.7081 -20.5324 -20.5324 -20.5267 -20.5267 -11.7871 -11.7871 -1.0612 -1.0612 -0.1579 -0.1579 -0.0842 -0.0842 7.6863 7.6863 8.5096 8.5096 11.1565 11.1565 14.4383 14.4383 k = 0.4909-0.2834 0.4008 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7865 -11.7865 -1.0631 -1.0631 -0.1591 -0.1591 -0.0854 -0.0854 7.6836 7.6836 8.5056 8.5056 11.1695 11.1695 14.4582 14.4582 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7863 -11.7863 -1.0638 -1.0638 -0.1595 -0.1595 -0.0857 -0.0857 7.6826 7.6826 8.5043 8.5043 11.1738 11.1738 14.4649 14.4649 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7863 -11.7863 -1.0638 -1.0638 -0.1595 -0.1595 -0.0857 -0.0857 7.6826 7.6826 8.5043 8.5043 11.1738 11.1738 14.4649 14.4649 k = 0.5000-0.2784 0.4155 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7862 -11.7862 -1.0632 -1.0632 -0.1601 -0.1601 -0.0864 -0.0864 7.6853 7.6853 8.5065 8.5065 11.1718 11.1718 14.4442 14.4442 k = 0.5000-0.2681 0.4228 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7861 -11.7861 -1.0613 -1.0613 -0.1621 -0.1621 -0.0884 -0.0884 7.6933 7.6933 8.5131 8.5131 11.1656 11.1656 14.3674 14.3674 k = 0.5000-0.2577 0.4301 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5268 -20.5268 -11.7859 -11.7859 -1.0583 -1.0583 -0.1654 -0.1654 -0.0917 -0.0917 7.7065 7.7065 8.5240 8.5240 11.1553 11.1553 14.2543 14.2543 k = 0.5000-0.2474 0.4374 ( 3024 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5268 -20.5268 -11.7857 -11.7857 -1.0540 -1.0540 -0.1701 -0.1701 -0.0962 -0.0962 7.7249 7.7249 8.5393 8.5393 11.1410 11.1410 14.1226 14.1226 k = 0.5000-0.2371 0.4447 ( 3020 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5269 -20.5269 -11.7854 -11.7854 -1.0486 -1.0486 -0.1761 -0.1761 -0.1019 -0.1019 7.7484 7.7484 8.5589 8.5589 11.1226 11.1226 13.9807 13.9807 k = 0.5000-0.2268 0.4520 ( 3020 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5323 -20.5323 -20.5269 -20.5269 -11.7850 -11.7850 -1.0420 -1.0420 -0.1836 -0.1836 -0.1085 -0.1085 7.7770 7.7770 8.5827 8.5827 11.1003 11.1003 13.8327 13.8327 k = 0.5000-0.2165 0.4593 ( 3020 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5323 -20.5323 -20.5270 -20.5270 -11.7846 -11.7846 -1.0341 -1.0341 -0.1925 -0.1925 -0.1159 -0.1159 7.8104 7.8104 8.6105 8.6105 11.0742 11.0742 13.6812 13.6812 k = 0.5000-0.2062 0.4666 ( 3024 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5323 -20.5323 -20.5271 -20.5271 -11.7841 -11.7841 -1.0252 -1.0252 -0.2029 -0.2029 -0.1240 -0.1240 7.8484 7.8484 8.6424 8.6424 11.0442 11.0442 13.5278 13.5278 k = 0.5000-0.1959 0.4739 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5323 -20.5323 -20.5273 -20.5273 -11.7835 -11.7835 -1.0151 -1.0151 -0.2149 -0.2149 -0.1326 -0.1326 7.8910 7.8910 8.6781 8.6781 11.0105 11.0105 13.3737 13.3737 k = 0.5000-0.1856 0.4811 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5323 -20.5323 -20.5274 -20.5274 -11.7830 -11.7830 -1.0038 -1.0038 -0.2283 -0.2283 -0.1415 -0.1415 7.9378 7.9378 8.7176 8.7176 10.9733 10.9733 13.2197 13.2197 k = 0.5000-0.1753 0.4884 ( 3034 PWs) bands (ev): -48.6657 -48.6657 -20.7083 -20.7083 -20.5322 -20.5322 -20.5275 -20.5275 -11.7824 -11.7824 -0.9914 -0.9914 -0.2433 -0.2433 -0.1506 -0.1506 7.9885 7.9885 8.7607 8.7607 10.9326 10.9326 13.0666 13.0666 k = 0.5000-0.1650 0.4957 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5321 -20.5321 -20.5276 -20.5276 -11.7817 -11.7817 -0.9780 -0.9780 -0.2598 -0.2598 -0.1597 -0.1597 8.0430 8.0430 8.8073 8.8073 10.8886 10.8886 12.9150 12.9150 k = 0.5000-0.1546 0.5030 ( 3036 PWs) bands (ev): -48.6657 -48.6657 -20.7084 -20.7084 -20.5321 -20.5321 -20.5277 -20.5277 -11.7811 -11.7811 -0.9635 -0.9635 -0.2776 -0.2776 -0.1688 -0.1688 8.1008 8.1008 8.8571 8.8571 10.8413 10.8413 12.7656 12.7656 k = 0.5000-0.1443 0.5103 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5320 -20.5320 -20.5279 -20.5279 -11.7804 -11.7804 -0.9480 -0.9480 -0.2967 -0.2967 -0.1777 -0.1777 8.1615 8.1615 8.9101 8.9101 10.7910 10.7910 12.6188 12.6188 k = 0.5000-0.1340 0.5176 ( 3036 PWs) bands (ev): -48.6657 -48.6657 -20.7084 -20.7084 -20.5319 -20.5319 -20.5280 -20.5280 -11.7798 -11.7798 -0.9315 -0.9315 -0.3170 -0.3170 -0.1864 -0.1864 8.2247 8.2247 8.9659 8.9659 10.7378 10.7378 12.4753 12.4753 k = 0.5000-0.1237 0.5249 ( 3032 PWs) bands (ev): -48.6657 -48.6657 -20.7084 -20.7084 -20.5318 -20.5318 -20.5281 -20.5281 -11.7791 -11.7791 -0.9141 -0.9141 -0.3383 -0.3383 -0.1947 -0.1947 8.2898 8.2898 9.0245 9.0245 10.6819 10.6819 12.3357 12.3357 k = 0.5000-0.1134 0.5322 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5318 -20.5318 -20.5282 -20.5282 -11.7785 -11.7785 -0.8957 -0.8957 -0.3606 -0.3606 -0.2027 -0.2027 8.3562 8.3562 9.0856 9.0856 10.6234 10.6234 12.2007 12.2007 k = 0.5000-0.1031 0.5395 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5284 -20.5284 -11.7779 -11.7779 -0.8765 -0.8765 -0.3837 -0.3837 -0.2103 -0.2103 8.4232 8.4232 9.1491 9.1491 10.5624 10.5624 12.0710 12.0710 k = 0.5000-0.0928 0.5468 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5316 -20.5316 -20.5285 -20.5285 -11.7773 -11.7773 -0.8565 -0.8565 -0.4075 -0.4075 -0.2173 -0.2173 8.4899 8.4899 9.2146 9.2146 10.4993 10.4993 11.9476 11.9476 k = 0.5000-0.0825 0.5541 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5315 -20.5315 -20.5286 -20.5286 -11.7768 -11.7768 -0.8357 -0.8357 -0.4318 -0.4318 -0.2238 -0.2238 8.5554 8.5554 9.2821 9.2821 10.4341 10.4341 11.8313 11.8313 k = 0.5000-0.0722 0.5613 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5315 -20.5315 -20.5287 -20.5287 -11.7763 -11.7763 -0.8143 -0.8143 -0.4565 -0.4565 -0.2297 -0.2297 8.6185 8.6185 9.3512 9.3512 10.3670 10.3670 11.7234 11.7234 k = 0.5000-0.0619 0.5686 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5288 -20.5288 -11.7759 -11.7759 -0.7923 -0.7923 -0.4815 -0.4815 -0.2349 -0.2349 8.6780 8.6780 9.4217 9.4217 10.2984 10.2984 11.6252 11.6252 k = 0.5000-0.0515 0.5759 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5313 -20.5313 -20.5289 -20.5289 -11.7755 -11.7755 -0.7698 -0.7698 -0.5065 -0.5065 -0.2394 -0.2394 8.7323 8.7323 9.4935 9.4935 10.2282 10.2282 11.5380 11.5380 k = 0.5000-0.0412 0.5832 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5313 -20.5313 -20.5290 -20.5290 -11.7752 -11.7752 -0.7471 -0.7471 -0.5314 -0.5314 -0.2431 -0.2431 8.7799 8.7799 9.5662 9.5662 10.1568 10.1568 11.4635 11.4635 k = 0.5000-0.0309 0.5905 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7086 -20.7086 -20.5312 -20.5312 -20.5291 -20.5291 -11.7749 -11.7749 -0.7246 -0.7246 -0.5556 -0.5556 -0.2460 -0.2460 8.8192 8.8192 9.6397 9.6397 10.0844 10.0844 11.4034 11.4034 k = 0.5000-0.0206 0.5978 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7086 -20.7086 -20.5312 -20.5312 -20.5291 -20.5291 -11.7748 -11.7748 -0.7030 -0.7030 -0.5784 -0.5784 -0.2481 -0.2481 8.8486 8.8486 9.7136 9.7136 10.0113 10.0113 11.3591 11.3591 k = 0.5000-0.0103 0.6051 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7086 -20.7086 -20.5311 -20.5311 -20.5292 -20.5292 -11.7746 -11.7746 -0.6848 -0.6848 -0.5974 -0.5974 -0.2494 -0.2494 8.8668 8.8668 9.7876 9.7876 9.9378 9.9378 11.3319 11.3319 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -48.6657 -48.6657 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7746 -11.7746 -0.6766 -0.6766 -0.6059 -0.6059 -0.2498 -0.2498 8.8730 8.8730 9.8521 9.8521 9.8734 9.8734 11.3227 11.3227 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -48.6657 -48.6657 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7746 -11.7746 -0.6766 -0.6766 -0.6059 -0.6059 -0.2498 -0.2498 8.8730 8.8730 9.8521 9.8521 9.8734 9.8734 11.3227 11.3227 k = 0.4938 0.0108 0.6124 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5311 -20.5311 -20.5292 -20.5292 -11.7747 -11.7747 -0.6809 -0.6809 -0.6021 -0.6021 -0.2486 -0.2486 8.8709 8.8709 9.8069 9.8069 9.9159 9.9159 11.3303 11.3303 k = 0.4875 0.0217 0.6124 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7748 -11.7748 -0.6911 -0.6911 -0.5939 -0.5939 -0.2446 -0.2446 8.8644 8.8644 9.7484 9.7484 9.9673 9.9673 11.3522 11.3522 k = 0.4813 0.0325 0.6124 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5312 -20.5312 -20.5290 -20.5290 -11.7751 -11.7751 -0.7037 -0.7037 -0.5848 -0.5848 -0.2379 -0.2379 8.8536 8.8536 9.6872 9.6872 10.0187 10.0187 11.3871 11.3871 k = 0.4750 0.0433 0.6124 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5313 -20.5313 -20.5289 -20.5289 -11.7754 -11.7754 -0.7171 -0.7171 -0.5767 -0.5767 -0.2284 -0.2284 8.8384 8.8384 9.6256 9.6256 10.0695 10.0695 11.4334 11.4334 k = 0.4688 0.0541 0.6124 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5288 -20.5288 -11.7758 -11.7758 -0.7305 -0.7305 -0.5703 -0.5703 -0.2164 -0.2164 8.8187 8.8187 9.5655 9.5655 10.1194 10.1194 11.4898 11.4898 k = 0.4625 0.0650 0.6124 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5287 -20.5287 -11.7763 -11.7763 -0.7435 -0.7435 -0.5656 -0.5656 -0.2021 -0.2021 8.7949 8.7949 9.5085 9.5085 10.1681 10.1681 11.5547 11.5547 k = 0.4562 0.0758 0.6124 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5316 -20.5316 -20.5286 -20.5286 -11.7768 -11.7768 -0.7560 -0.7560 -0.5627 -0.5627 -0.1862 -0.1862 8.7670 8.7670 9.4559 9.4559 10.2153 10.2153 11.6272 11.6272 k = 0.4500 0.0866 0.6124 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5285 -20.5285 -11.7773 -11.7773 -0.7677 -0.7677 -0.5612 -0.5612 -0.1691 -0.1691 8.7356 8.7356 9.4085 9.4085 10.2606 10.2606 11.7062 11.7062 k = 0.4437 0.0974 0.6124 ( 3035 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5283 -20.5283 -11.7778 -11.7778 -0.7787 -0.7787 -0.5609 -0.5609 -0.1513 -0.1513 8.7015 8.7015 9.3666 9.3666 10.3038 10.3038 11.7907 11.7907 k = 0.4375 0.1083 0.6124 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5319 -20.5319 -20.5283 -20.5283 -11.7783 -11.7783 -0.7889 -0.7889 -0.5614 -0.5614 -0.1334 -0.1334 8.6655 8.6655 9.3302 9.3302 10.3445 10.3445 11.8799 11.8799 k = 0.4313 0.1191 0.6124 ( 3041 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5320 -20.5320 -20.5281 -20.5281 -11.7788 -11.7788 -0.7982 -0.7982 -0.5625 -0.5625 -0.1158 -0.1158 8.6289 8.6289 9.2992 9.2992 10.3825 10.3825 11.9732 11.9732 k = 0.4250 0.1299 0.6124 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5320 -20.5320 -20.5280 -20.5280 -11.7793 -11.7793 -0.8066 -0.8066 -0.5640 -0.5640 -0.0990 -0.0990 8.5928 8.5928 9.2730 9.2730 10.4174 10.4174 12.0696 12.0696 k = 0.4188 0.1407 0.6124 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5321 -20.5321 -20.5279 -20.5279 -11.7797 -11.7797 -0.8140 -0.8140 -0.5657 -0.5657 -0.0834 -0.0834 8.5582 8.5582 9.2512 9.2512 10.4490 10.4490 12.1685 12.1685 k = 0.4125 0.1516 0.6124 ( 3043 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5322 -20.5322 -20.5278 -20.5278 -11.7801 -11.7801 -0.8205 -0.8205 -0.5675 -0.5675 -0.0692 -0.0692 8.5263 8.5263 9.2332 9.2332 10.4770 10.4770 12.2687 12.2687 k = 0.4062 0.1624 0.6124 ( 3043 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5322 -20.5322 -20.5277 -20.5277 -11.7805 -11.7805 -0.8261 -0.8261 -0.5691 -0.5691 -0.0567 -0.0567 8.4979 8.4979 9.2187 9.2187 10.5011 10.5011 12.3690 12.3690 k = 0.4000 0.1732 0.6124 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5277 -20.5277 -11.7808 -11.7808 -0.8306 -0.8306 -0.5706 -0.5706 -0.0461 -0.0461 8.4736 8.4736 9.2073 9.2073 10.5212 10.5212 12.4672 12.4672 k = 0.3937 0.1840 0.6124 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7810 -11.7810 -0.8342 -0.8342 -0.5718 -0.5718 -0.0378 -0.0378 8.4542 8.4542 9.1987 9.1987 10.5370 10.5370 12.5600 12.5600 k = 0.3875 0.1949 0.6124 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7812 -11.7812 -0.8367 -0.8367 -0.5727 -0.5727 -0.0317 -0.0317 8.4400 8.4400 9.1927 9.1927 10.5484 10.5484 12.6412 12.6412 k = 0.3812 0.2057 0.6124 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8382 -0.8382 -0.5732 -0.5732 -0.0280 -0.0280 8.4314 8.4314 9.1892 9.1892 10.5553 10.5553 12.7002 12.7002 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.3685 0.2128 0.6018 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5275 -20.5275 -11.7818 -11.7818 -0.8170 -0.8170 -0.6043 -0.6043 -0.0178 -0.0178 8.4867 8.4867 9.2251 9.2251 10.5094 10.5094 12.6462 12.6462 k = 0.3621 0.2090 0.5913 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5274 -20.5274 -11.7825 -11.7825 -0.7952 -0.7952 -0.6336 -0.6336 -0.0085 -0.0085 8.5449 8.5449 9.2562 9.2562 10.4614 10.4614 12.5731 12.5731 k = 0.3556 0.2053 0.5807 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5325 -20.5325 -20.5273 -20.5273 -11.7834 -11.7834 -0.7743 -0.7743 -0.6601 -0.6601 0.0011 0.0011 8.6025 8.6025 9.2808 9.2808 10.4141 10.4141 12.5033 12.5033 k = 0.3491 0.2016 0.5701 ( 3032 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5325 -20.5325 -20.5272 -20.5272 -11.7845 -11.7845 -0.7577 -0.7577 -0.6802 -0.6802 0.0110 0.0110 8.6586 8.6586 9.2990 9.2990 10.3674 10.3674 12.4368 12.4368 k = 0.3427 0.1978 0.5596 ( 3028 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5325 -20.5325 -20.5271 -20.5271 -11.7859 -11.7859 -0.7543 -0.7543 -0.6850 -0.6850 0.0212 0.0212 8.7120 8.7120 9.3117 9.3117 10.3218 10.3218 12.3736 12.3736 k = 0.3362 0.1941 0.5490 ( 3024 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5326 -20.5326 -20.5269 -20.5269 -11.7876 -11.7876 -0.7670 -0.7670 -0.6712 -0.6712 0.0315 0.0315 8.7608 8.7608 9.3206 9.3206 10.2773 10.2773 12.3139 12.3139 k = 0.3297 0.1904 0.5385 ( 3024 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5326 -20.5326 -20.5268 -20.5268 -11.7896 -11.7896 -0.7859 -0.7859 -0.6489 -0.6489 0.0421 0.0421 8.8020 8.8020 9.3287 9.3287 10.2342 10.2342 12.2576 12.2576 k = 0.3233 0.1866 0.5279 ( 3032 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5327 -20.5327 -20.5267 -20.5267 -11.7919 -11.7919 -0.8055 -0.8055 -0.6233 -0.6233 0.0528 0.0528 8.8320 8.8320 9.3401 9.3401 10.1926 10.1926 12.2048 12.2048 k = 0.3168 0.1829 0.5173 ( 3032 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5327 -20.5327 -20.5265 -20.5265 -11.7945 -11.7945 -0.8241 -0.8241 -0.5962 -0.5962 0.0637 0.0637 8.8465 8.8465 9.3593 9.3593 10.1528 10.1528 12.1555 12.1555 k = 0.3103 0.1792 0.5068 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5328 -20.5328 -20.5264 -20.5264 -11.7974 -11.7974 -0.8409 -0.8409 -0.5681 -0.5681 0.0747 0.0747 8.8431 8.8431 9.3897 9.3897 10.1149 10.1149 12.1097 12.1097 k = 0.3039 0.1754 0.4962 ( 3050 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5328 -20.5328 -20.5263 -20.5263 -11.8007 -11.8007 -0.8557 -0.8557 -0.5393 -0.5393 0.0858 0.0858 8.8214 8.8214 9.4320 9.4320 10.0790 10.0790 12.0676 12.0676 k = 0.2974 0.1717 0.4857 ( 3050 PWs) bands (ev): -48.6659 -48.6659 -20.7080 -20.7080 -20.5328 -20.5328 -20.5261 -20.5261 -11.8043 -11.8043 -0.8683 -0.8683 -0.5100 -0.5100 0.0970 0.0970 8.7837 8.7837 9.4850 9.4850 10.0454 10.0454 12.0291 12.0291 k = 0.2909 0.1680 0.4751 ( 3044 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5327 -20.5327 -20.5259 -20.5259 -11.8083 -11.8083 -0.8785 -0.8785 -0.4803 -0.4803 0.1082 0.1082 8.7327 8.7327 9.5464 9.5464 10.0142 10.0142 11.9943 11.9943 k = 0.2845 0.1642 0.4646 ( 3044 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5326 -20.5326 -20.5258 -20.5258 -11.8127 -11.8127 -0.8862 -0.8862 -0.4502 -0.4502 0.1195 0.1195 8.6713 8.6713 9.6142 9.6142 9.9856 9.9856 11.9631 11.9631 k = 0.2780 0.1605 0.4540 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5326 -20.5326 -20.5256 -20.5256 -11.8174 -11.8174 -0.8913 -0.8913 -0.4199 -0.4199 0.1308 0.1308 8.6015 8.6015 9.6867 9.6867 9.9596 9.9596 11.9357 11.9357 k = 0.2716 0.1568 0.4434 ( 3046 PWs) bands (ev): -48.6659 -48.6659 -20.7076 -20.7076 -20.5325 -20.5325 -20.5254 -20.5254 -11.8225 -11.8225 -0.8937 -0.8937 -0.3895 -0.3895 0.1421 0.1421 8.5251 8.5251 9.7629 9.7629 9.9365 9.9365 11.9120 11.9120 k = 0.2651 0.1530 0.4329 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7074 -20.7074 -20.5323 -20.5323 -20.5252 -20.5252 -11.8279 -11.8279 -0.8935 -0.8935 -0.3589 -0.3589 0.1533 0.1533 8.4434 8.4434 9.8415 9.8415 9.9166 9.9166 11.8920 11.8920 k = 0.2586 0.1493 0.4223 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7072 -20.7072 -20.5322 -20.5322 -20.5250 -20.5250 -11.8337 -11.8337 -0.8905 -0.8905 -0.3283 -0.3283 0.1644 0.1644 8.3573 8.3573 9.8963 9.8963 9.9258 9.9258 11.8758 11.8758 k = 0.2522 0.1456 0.4118 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7071 -20.7071 -20.5321 -20.5321 -20.5248 -20.5248 -11.8398 -11.8398 -0.8847 -0.8847 -0.2978 -0.2978 0.1755 0.1755 8.2676 8.2676 9.8838 9.8838 10.0072 10.0072 11.8634 11.8634 k = 0.2457 0.1418 0.4012 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7069 -20.7069 -20.5319 -20.5319 -20.5247 -20.5247 -11.8462 -11.8462 -0.8762 -0.8762 -0.2674 -0.2674 0.1865 0.1865 8.1750 8.1750 9.8730 9.8730 10.0914 10.0914 11.8548 11.8548 k = 0.2392 0.1381 0.3907 ( 3050 PWs) bands (ev): -48.6660 -48.6660 -20.7068 -20.7068 -20.5317 -20.5317 -20.5245 -20.5245 -11.8530 -11.8530 -0.8649 -0.8649 -0.2371 -0.2371 0.1973 0.1973 8.0800 8.0800 9.8655 9.8655 10.1768 10.1768 11.8499 11.8499 k = 0.2328 0.1344 0.3801 ( 3046 PWs) bands (ev): -48.6660 -48.6660 -20.7066 -20.7066 -20.5315 -20.5315 -20.5243 -20.5243 -11.8601 -11.8601 -0.8508 -0.8508 -0.2071 -0.2071 0.2081 0.2081 7.9830 7.9830 9.8613 9.8613 10.2629 10.2629 11.8488 11.8488 k = 0.2263 0.1307 0.3695 ( 3036 PWs) bands (ev): -48.6660 -48.6660 -20.7063 -20.7063 -20.5312 -20.5312 -20.5241 -20.5241 -11.8674 -11.8674 -0.8340 -0.8340 -0.1773 -0.1773 0.2186 0.2186 7.8845 7.8845 9.8606 9.8606 10.3494 10.3494 11.8515 11.8515 k = 0.2198 0.1269 0.3590 ( 3028 PWs) bands (ev): -48.6660 -48.6660 -20.7061 -20.7061 -20.5309 -20.5309 -20.5239 -20.5239 -11.8750 -11.8750 -0.8145 -0.8145 -0.1480 -0.1480 0.2290 0.2290 7.7848 7.7848 9.8634 9.8634 10.4361 10.4361 11.8579 11.8579 k = 0.2134 0.1232 0.3484 ( 3034 PWs) bands (ev): -48.6660 -48.6660 -20.7059 -20.7059 -20.5307 -20.5307 -20.5238 -20.5238 -11.8829 -11.8829 -0.7924 -0.7924 -0.1190 -0.1190 0.2392 0.2392 7.6840 7.6840 9.8698 9.8698 10.5226 10.5226 11.8681 11.8681 k = 0.2069 0.1195 0.3379 ( 3034 PWs) bands (ev): -48.6660 -48.6660 -20.7056 -20.7056 -20.5304 -20.5304 -20.5236 -20.5236 -11.8910 -11.8910 -0.7676 -0.7676 -0.0905 -0.0905 0.2492 0.2492 7.5826 7.5826 9.8799 9.8799 10.6087 10.6087 11.8820 11.8820 k = 0.2004 0.1157 0.3273 ( 3026 PWs) bands (ev): -48.6660 -48.6660 -20.7054 -20.7054 -20.5300 -20.5300 -20.5234 -20.5234 -11.8993 -11.8993 -0.7403 -0.7403 -0.0625 -0.0625 0.2591 0.2591 7.4806 7.4806 9.8937 9.8937 10.6939 10.6939 11.8996 11.8996 k = 0.1940 0.1120 0.3167 ( 3026 PWs) bands (ev): -48.6660 -48.6660 -20.7051 -20.7051 -20.5297 -20.5297 -20.5233 -20.5233 -11.9077 -11.9077 -0.7105 -0.7105 -0.0351 -0.0351 0.2686 0.2686 7.3784 7.3784 9.9112 9.9112 10.7779 10.7779 11.9209 11.9209 k = 0.1875 0.1083 0.3062 ( 3026 PWs) bands (ev): -48.6660 -48.6660 -20.7049 -20.7049 -20.5293 -20.5293 -20.5231 -20.5231 -11.9163 -11.9163 -0.6784 -0.6784 -0.0084 -0.0084 0.2780 0.2780 7.2760 7.2760 9.9324 9.9324 10.8603 10.8603 11.9457 11.9458 k = 0.1810 0.1045 0.2956 ( 3022 PWs) bands (ev): -48.6661 -48.6661 -20.7046 -20.7046 -20.5289 -20.5289 -20.5230 -20.5230 -11.9250 -11.9250 -0.6440 -0.6440 0.0177 0.0177 0.2872 0.2872 7.1737 7.1737 9.9574 9.9574 10.9407 10.9407 11.9742 11.9742 k = 0.1746 0.1008 0.2851 ( 3022 PWs) bands (ev): -48.6661 -48.6661 -20.7044 -20.7044 -20.5286 -20.5286 -20.5229 -20.5229 -11.9338 -11.9338 -0.6074 -0.6074 0.0431 0.0431 0.2961 0.2961 7.0717 7.0717 9.9862 9.9862 11.0186 11.0186 12.0061 12.0061 k = 0.1681 0.0971 0.2745 ( 3028 PWs) bands (ev): -48.6661 -48.6661 -20.7041 -20.7041 -20.5282 -20.5282 -20.5227 -20.5227 -11.9427 -11.9427 -0.5688 -0.5688 0.0677 0.0677 0.3047 0.3047 6.9700 6.9700 10.0186 10.0186 11.0935 11.0935 12.0415 12.0415 k = 0.1616 0.0933 0.2640 ( 3030 PWs) bands (ev): -48.6661 -48.6661 -20.7039 -20.7039 -20.5279 -20.5279 -20.5226 -20.5226 -11.9515 -11.9515 -0.5284 -0.5284 0.0915 0.0915 0.3132 0.3132 6.8689 6.8689 10.0547 10.0547 11.1649 11.1649 12.0802 12.0802 k = 0.1552 0.0896 0.2534 ( 3018 PWs) bands (ev): -48.6661 -48.6661 -20.7036 -20.7036 -20.5274 -20.5274 -20.5224 -20.5224 -11.9604 -11.9604 -0.4862 -0.4862 0.1145 0.1145 0.3213 0.3213 6.7685 6.7685 10.0945 10.0945 11.2321 11.2321 12.1221 12.1222 k = 0.1487 0.0859 0.2428 ( 3018 PWs) bands (ev): -48.6661 -48.6661 -20.7033 -20.7033 -20.5270 -20.5270 -20.5223 -20.5223 -11.9692 -11.9692 -0.4424 -0.4424 0.1366 0.1366 0.3293 0.3293 6.6691 6.6691 10.1377 10.1377 11.2944 11.2944 12.0621 12.0621 k = 0.1422 0.0821 0.2323 ( 3022 PWs) bands (ev): -48.6662 -48.6662 -20.7031 -20.7031 -20.5267 -20.5267 -20.5222 -20.5222 -11.9779 -11.9779 -0.3973 -0.3973 0.1578 0.1578 0.3370 0.3370 6.5707 6.5707 10.1845 10.1845 11.3512 11.3512 12.0026 12.0026 k = 0.1358 0.0784 0.2217 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7028 -20.7028 -20.5262 -20.5262 -20.5221 -20.5221 -11.9865 -11.9865 -0.3511 -0.3511 0.1781 0.1781 0.3445 0.3445 6.4735 6.4735 10.2345 10.2345 11.4017 11.4017 11.9456 11.9456 k = 0.1293 0.0747 0.2112 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7026 -20.7026 -20.5258 -20.5258 -20.5220 -20.5220 -11.9950 -11.9950 -0.3039 -0.3039 0.1974 0.1974 0.3518 0.3518 6.3779 6.3779 10.2878 10.2878 11.4454 11.4454 11.8912 11.8912 k = 0.1228 0.0709 0.2006 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7023 -20.7023 -20.5254 -20.5254 -20.5219 -20.5219 -12.0033 -12.0033 -0.2560 -0.2560 0.2158 0.2158 0.3588 0.3588 6.2839 6.2839 10.3440 10.3440 11.4817 11.4817 11.8393 11.8393 k = 0.1164 0.0672 0.1900 ( 3018 PWs) bands (ev): -48.6662 -48.6662 -20.7021 -20.7021 -20.5251 -20.5251 -20.5218 -20.5218 -12.0114 -12.0114 -0.2076 -0.2076 0.2332 0.2332 0.3657 0.3657 6.1919 6.1919 10.4031 10.4031 11.5100 11.5100 11.7901 11.7901 k = 0.1099 0.0635 0.1795 ( 3026 PWs) bands (ev): -48.6662 -48.6662 -20.7019 -20.7019 -20.5247 -20.5247 -20.5217 -20.5217 -12.0192 -12.0192 -0.1592 -0.1592 0.2496 0.2496 0.3724 0.3724 6.1020 6.1020 10.4647 10.4647 11.5304 11.5304 11.7434 11.7434 k = 0.1034 0.0597 0.1689 ( 3024 PWs) bands (ev): -48.6663 -48.6663 -20.7016 -20.7016 -20.5243 -20.5243 -20.5217 -20.5217 -12.0268 -12.0268 -0.1109 -0.1109 0.2651 0.2651 0.3788 0.3788 6.0146 6.0146 10.5285 10.5285 11.5428 11.5428 11.6993 11.6993 k = 0.0970 0.0560 0.1584 ( 3020 PWs) bands (ev): -48.6663 -48.6663 -20.7014 -20.7014 -20.5240 -20.5240 -20.5216 -20.5216 -12.0341 -12.0341 -0.0631 -0.0631 0.2796 0.2796 0.3851 0.3851 5.9298 5.9298 10.5943 10.5943 11.5477 11.5477 11.6579 11.6579 k = 0.0905 0.0523 0.1478 ( 3020 PWs) bands (ev): -48.6663 -48.6663 -20.7012 -20.7012 -20.5236 -20.5236 -20.5215 -20.5215 -12.0410 -12.0410 -0.0161 -0.0161 0.2933 0.2933 0.3912 0.3912 5.8481 5.8481 10.6616 10.6616 11.5457 11.5457 11.6191 11.6191 k = 0.0841 0.0485 0.1373 ( 3020 PWs) bands (ev): -48.6663 -48.6663 -20.7010 -20.7010 -20.5233 -20.5233 -20.5214 -20.5214 -12.0476 -12.0476 0.0295 0.0295 0.3062 0.3062 0.3971 0.3971 5.7698 5.7698 10.7299 10.7299 11.5379 11.5379 11.5829 11.5829 k = 0.0776 0.0448 0.1267 ( 3024 PWs) bands (ev): -48.6663 -48.6663 -20.7008 -20.7008 -20.5230 -20.5230 -20.5214 -20.5214 -12.0538 -12.0538 0.0734 0.0734 0.3184 0.3184 0.4028 0.4028 5.6951 5.6951 10.7988 10.7988 11.5253 11.5253 11.5494 11.5494 k = 0.0711 0.0411 0.1161 ( 3024 PWs) bands (ev): -48.6663 -48.6663 -20.7007 -20.7007 -20.5227 -20.5227 -20.5213 -20.5213 -12.0597 -12.0597 0.1150 0.1150 0.3300 0.3300 0.4083 0.4083 5.6245 5.6245 10.8676 10.8676 11.5091 11.5091 11.5185 11.5185 k = 0.0647 0.0373 0.1056 ( 3026 PWs) bands (ev): -48.6663 -48.6663 -20.7005 -20.7005 -20.5224 -20.5224 -20.5213 -20.5213 -12.0650 -12.0650 0.1538 0.1538 0.3414 0.3414 0.4135 0.4135 5.5583 5.5583 10.9355 10.9355 11.4900 11.4900 11.4908 11.4908 k = 0.0582 0.0336 0.0950 ( 3024 PWs) bands (ev): -48.6663 -48.6663 -20.7004 -20.7004 -20.5221 -20.5221 -20.5212 -20.5212 -12.0700 -12.0700 0.1891 0.1891 0.3528 0.3528 0.4184 0.4184 5.4969 5.4969 11.0018 11.0018 11.4647 11.4647 11.4707 11.4707 k = 0.0517 0.0299 0.0845 ( 3032 PWs) bands (ev): -48.6664 -48.6664 -20.7003 -20.7003 -20.5219 -20.5219 -20.5212 -20.5212 -12.0744 -12.0744 0.2204 0.2204 0.3645 0.3645 0.4229 0.4229 5.4406 5.4406 11.0656 11.0656 11.4419 11.4419 11.4505 11.4505 k = 0.0453 0.0261 0.0739 ( 3036 PWs) bands (ev): -48.6664 -48.6664 -20.7002 -20.7002 -20.5218 -20.5218 -20.5212 -20.5212 -12.0784 -12.0784 0.2469 0.2469 0.3768 0.3768 0.4270 0.4270 5.3899 5.3899 11.1259 11.1259 11.4217 11.4217 11.4309 11.4309 k = 0.0388 0.0224 0.0633 ( 3041 PWs) bands (ev): -48.6664 -48.6664 -20.7001 -20.7001 -20.5216 -20.5216 -20.5212 -20.5212 -12.0819 -12.0819 0.2684 0.2684 0.3897 0.3897 0.4307 0.4307 5.3450 5.3450 11.1815 11.1815 11.4042 11.4042 11.4125 11.4125 k = 0.0323 0.0187 0.0528 ( 3041 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5215 -20.5215 -20.5211 -20.5211 -12.0849 -12.0849 0.2851 0.2851 0.4027 0.4027 0.4340 0.4340 5.3064 5.3064 11.2313 11.2313 11.3893 11.3893 11.3961 11.3961 k = 0.0259 0.0149 0.0422 ( 3041 PWs) bands (ev): -48.6664 -48.6664 -20.6999 -20.6999 -20.5213 -20.5213 -20.5211 -20.5211 -12.0873 -12.0873 0.2973 0.2973 0.4152 0.4152 0.4366 0.4366 5.2744 5.2744 11.2742 11.2742 11.3772 11.3772 11.3820 11.3820 k = 0.0194 0.0112 0.0317 ( 3045 PWs) bands (ev): -48.6664 -48.6664 -20.6999 -20.6999 -20.5213 -20.5213 -20.5211 -20.5211 -12.0893 -12.0893 0.3059 0.3059 0.4260 0.4260 0.4388 0.4388 5.2492 5.2492 11.3090 11.3090 11.3678 11.3678 11.3707 11.3707 k = 0.0129 0.0075 0.0211 ( 3037 PWs) bands (ev): -48.6664 -48.6664 -20.6998 -20.6998 -20.5211 -20.5211 -20.5211 -20.5211 -12.0906 -12.0906 0.3115 0.3115 0.4344 0.4344 0.4403 0.4403 5.2310 5.2310 11.3346 11.3346 11.3610 11.3610 11.3625 11.3625 k = 0.0065 0.0037 0.0106 ( 3031 PWs) bands (ev): -48.6664 -48.6664 -20.6997 -20.6997 -20.5211 -20.5211 -20.5210 -20.5210 -12.0915 -12.0915 0.3147 0.3147 0.4397 0.4397 0.4412 0.4412 5.2200 5.2200 11.3503 11.3503 11.3568 11.3568 11.3575 11.3575 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5213 -20.5213 -20.5213 -20.5213 -12.0917 -12.0917 0.3158 0.3158 0.4415 0.4415 0.4415 0.4415 5.2163 5.2163 11.3554 11.3554 11.3554 11.3554 11.3562 11.3562 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5213 -20.5213 -20.5213 -20.5213 -12.0917 -12.0917 0.3158 0.3158 0.4415 0.4415 0.4415 0.4415 5.2163 5.2163 11.3554 11.3554 11.3554 11.3554 11.3562 11.3562 k = 0.0106 0.0061 0.0043 ( 3041 PWs) bands (ev): -48.6664 -48.6664 -20.6998 -20.6998 -20.5211 -20.5211 -20.5211 -20.5211 -12.0915 -12.0915 0.3147 0.3147 0.4397 0.4397 0.4413 0.4413 5.2201 5.2201 11.3504 11.3504 11.3569 11.3569 11.3575 11.3575 k = 0.0213 0.0123 0.0087 ( 3038 PWs) bands (ev): -48.6664 -48.6664 -20.6998 -20.6998 -20.5211 -20.5211 -20.5211 -20.5211 -12.0906 -12.0906 0.3115 0.3115 0.4342 0.4342 0.4405 0.4405 5.2312 5.2312 11.3348 11.3348 11.3613 11.3613 11.3619 11.3619 k = 0.0319 0.0184 0.0130 ( 3050 PWs) bands (ev): -48.6664 -48.6664 -20.6999 -20.6999 -20.5213 -20.5213 -20.5212 -20.5212 -12.0892 -12.0892 0.3056 0.3056 0.4255 0.4255 0.4392 0.4392 5.2497 5.2497 11.3093 11.3093 11.3686 11.3686 11.3692 11.3692 k = 0.0426 0.0246 0.0174 ( 3047 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5214 -20.5214 -20.5212 -20.5212 -12.0873 -12.0873 0.2966 0.2966 0.4144 0.4144 0.4373 0.4373 5.2752 5.2752 11.2748 11.2748 11.3788 11.3788 11.3793 11.3793 k = 0.0532 0.0307 0.0217 ( 3047 PWs) bands (ev): -48.6664 -48.6664 -20.7000 -20.7000 -20.5215 -20.5215 -20.5212 -20.5212 -12.0848 -12.0848 0.2836 0.2836 0.4021 0.4021 0.4350 0.4350 5.3077 5.3077 11.2323 11.2323 11.3915 11.3915 11.3920 11.3920 k = 0.0638 0.0369 0.0261 ( 3047 PWs) bands (ev): -48.6664 -48.6664 -20.7001 -20.7001 -20.5217 -20.5217 -20.5212 -20.5212 -12.0818 -12.0818 0.2656 0.2656 0.3896 0.3896 0.4321 0.4321 5.3468 5.3468 11.1830 11.1830 11.4068 11.4068 11.4071 11.4071 k = 0.0745 0.0430 0.0304 ( 3041 PWs) bands (ev): -48.6664 -48.6664 -20.7002 -20.7002 -20.5218 -20.5218 -20.5212 -20.5212 -12.0782 -12.0782 0.2420 0.2420 0.3779 0.3779 0.4288 0.4288 5.3921 5.3921 11.1280 11.1280 11.4241 11.4241 11.4244 11.4244 k = 0.0851 0.0491 0.0347 ( 3038 PWs) bands (ev): -48.6664 -48.6664 -20.7003 -20.7003 -20.5220 -20.5220 -20.5212 -20.5212 -12.0742 -12.0742 0.2128 0.2128 0.3674 0.3674 0.4250 0.4250 5.4432 5.4432 11.0685 11.0685 11.4434 11.4434 11.4436 11.4436 k = 0.0957 0.0553 0.0391 ( 3032 PWs) bands (ev): -48.6663 -48.6663 -20.7004 -20.7004 -20.5223 -20.5223 -20.5212 -20.5212 -12.0696 -12.0696 0.1785 0.1785 0.3581 0.3581 0.4208 0.4208 5.4998 5.4998 11.0056 11.0056 11.4641 11.4641 11.4642 11.4642 k = 0.1064 0.0614 0.0434 ( 3026 PWs) bands (ev): -48.6663 -48.6663 -20.7005 -20.7005 -20.5225 -20.5225 -20.5212 -20.5212 -12.0646 -12.0646 0.1396 0.1396 0.3496 0.3496 0.4162 0.4162 5.5614 5.5614 10.9404 10.9404 11.4858 11.4858 11.4858 11.4858 k = 0.1170 0.0676 0.0478 ( 3026 PWs) bands (ev): -48.6663 -48.6663 -20.7007 -20.7007 -20.5228 -20.5228 -20.5213 -20.5213 -12.0592 -12.0592 0.0969 0.0969 0.3417 0.3417 0.4111 0.4111 5.6276 5.6276 10.8738 10.8738 11.5077 11.5077 11.5079 11.5079 k = 0.1277 0.0737 0.0521 ( 3032 PWs) bands (ev): -48.6663 -48.6663 -20.7009 -20.7009 -20.5232 -20.5232 -20.5213 -20.5213 -12.0533 -12.0533 0.0509 0.0509 0.3341 0.3341 0.4057 0.4057 5.6978 5.6978 10.8067 10.8067 11.5294 11.5294 11.5297 11.5298 k = 0.1383 0.0798 0.0565 ( 3020 PWs) bands (ev): -48.6663 -48.6663 -20.7010 -20.7010 -20.5235 -20.5235 -20.5213 -20.5213 -12.0470 -12.0470 0.0023 0.0023 0.3267 0.3267 0.3999 0.3999 5.7716 5.7716 10.7398 10.7398 11.5501 11.5501 11.5506 11.5506 k = 0.1489 0.0860 0.0608 ( 3020 PWs) bands (ev): -48.6663 -48.6663 -20.7012 -20.7012 -20.5238 -20.5238 -20.5213 -20.5213 -12.0403 -12.0403 -0.0485 -0.0485 0.3193 0.3193 0.3938 0.3938 5.8486 5.8486 10.6738 10.6738 11.5690 11.5690 11.5697 11.5697 k = 0.1596 0.0921 0.0651 ( 3023 PWs) bands (ev): -48.6663 -48.6663 -20.7015 -20.7015 -20.5242 -20.5242 -20.5214 -20.5214 -12.0333 -12.0333 -0.1011 -0.1011 0.3120 0.3120 0.3875 0.3875 5.9281 5.9281 10.6093 10.6093 11.5852 11.5852 11.5861 11.5861 k = 0.1702 0.0983 0.0695 ( 3017 PWs) bands (ev): -48.6662 -48.6662 -20.7016 -20.7016 -20.5246 -20.5246 -20.5214 -20.5214 -12.0259 -12.0259 -0.1550 -0.1550 0.3046 0.3046 0.3808 0.3808 6.0098 6.0098 10.5468 10.5468 11.5980 11.5980 11.5992 11.5992 k = 0.1809 0.1044 0.0738 ( 3017 PWs) bands (ev): -48.6662 -48.6662 -20.7019 -20.7019 -20.5250 -20.5250 -20.5215 -20.5215 -12.0182 -12.0182 -0.2100 -0.2100 0.2971 0.2971 0.3740 0.3740 6.0932 6.0932 10.4869 10.4869 11.6066 11.6066 11.6080 11.6080 k = 0.1915 0.1106 0.0782 ( 3017 PWs) bands (ev): -48.6662 -48.6662 -20.7021 -20.7021 -20.5254 -20.5254 -20.5215 -20.5215 -12.0103 -12.0103 -0.2656 -0.2656 0.2896 0.2896 0.3669 0.3669 6.1776 6.1776 10.4300 10.4300 11.6105 11.6105 11.6123 11.6123 k = 0.2021 0.1167 0.0825 ( 3011 PWs) bands (ev): -48.6662 -48.6662 -20.7023 -20.7023 -20.5258 -20.5258 -20.5215 -20.5215 -12.0022 -12.0022 -0.3216 -0.3216 0.2820 0.2820 0.3597 0.3597 6.2628 6.2628 10.3765 10.3765 11.6095 11.6095 11.6116 11.6116 k = 0.2128 0.1228 0.0869 ( 3011 PWs) bands (ev): -48.6662 -48.6662 -20.7026 -20.7026 -20.5263 -20.5263 -20.5216 -20.5216 -11.9938 -11.9938 -0.3777 -0.3777 0.2743 0.2743 0.3524 0.3524 6.3480 6.3480 10.3267 10.3267 11.6035 11.6035 11.6059 11.6059 k = 0.2234 0.1290 0.0912 ( 3011 PWs) bands (ev): -48.6662 -48.6662 -20.7028 -20.7028 -20.5267 -20.5267 -20.5216 -20.5216 -11.9853 -11.9853 -0.4337 -0.4337 0.2667 0.2667 0.3450 0.3450 6.4329 6.4329 10.2811 10.2811 11.5927 11.5927 11.5954 11.5954 k = 0.2340 0.1351 0.0955 ( 3010 PWs) bands (ev): -48.6661 -48.6661 -20.7031 -20.7031 -20.5272 -20.5272 -20.5217 -20.5217 -11.9767 -11.9767 -0.4892 -0.4892 0.2590 0.2590 0.3375 0.3375 6.5168 6.5168 10.2399 10.2399 11.5776 11.5776 11.5806 11.5806 k = 0.2447 0.1413 0.0999 ( 3016 PWs) bands (ev): -48.6661 -48.6661 -20.7034 -20.7034 -20.5276 -20.5276 -20.5218 -20.5218 -11.9680 -11.9680 -0.5442 -0.5442 0.2514 0.2514 0.3300 0.3300 6.5994 6.5994 10.2035 10.2035 11.5587 11.5587 11.5621 11.5621 k = 0.2553 0.1474 0.1042 ( 3019 PWs) bands (ev): -48.6661 -48.6661 -20.7037 -20.7037 -20.5281 -20.5281 -20.5218 -20.5218 -11.9592 -11.9592 -0.5983 -0.5983 0.2438 0.2438 0.3225 0.3225 6.6801 6.6801 10.1720 10.1720 11.5368 11.5368 11.5405 11.5405 k = 0.2660 0.1536 0.1086 ( 3019 PWs) bands (ev): -48.6661 -48.6661 -20.7039 -20.7039 -20.5286 -20.5286 -20.5219 -20.5219 -11.9504 -11.9504 -0.6514 -0.6514 0.2362 0.2362 0.3151 0.3151 6.7585 6.7585 10.1457 10.1457 11.5124 11.5124 11.5164 11.5164 k = 0.2766 0.1597 0.1129 ( 3025 PWs) bands (ev): -48.6661 -48.6661 -20.7042 -20.7042 -20.5291 -20.5291 -20.5219 -20.5219 -11.9417 -11.9417 -0.7032 -0.7032 0.2288 0.2288 0.3077 0.3077 6.8339 6.8339 10.1248 10.1248 11.4862 11.4862 11.4904 11.4904 k = 0.2872 0.1658 0.1173 ( 3025 PWs) bands (ev): -48.6661 -48.6661 -20.7045 -20.7045 -20.5295 -20.5295 -20.5220 -20.5220 -11.9330 -11.9330 -0.7538 -0.7538 0.2215 0.2215 0.3005 0.3005 6.9062 6.9062 10.1093 10.1093 11.4587 11.4587 11.4632 11.4632 k = 0.2979 0.1720 0.1216 ( 3025 PWs) bands (ev): -48.6661 -48.6661 -20.7048 -20.7048 -20.5299 -20.5299 -20.5220 -20.5220 -11.9244 -11.9244 -0.8028 -0.8028 0.2144 0.2144 0.2934 0.2934 6.9748 6.9748 10.0993 10.0993 11.4305 11.4305 11.4352 11.4352 k = 0.3085 0.1781 0.1259 ( 3019 PWs) bands (ev): -48.6660 -48.6660 -20.7050 -20.7050 -20.5303 -20.5303 -20.5221 -20.5221 -11.9160 -11.9160 -0.8501 -0.8501 0.2074 0.2074 0.2864 0.2864 7.0393 7.0393 10.0948 10.0948 11.4020 11.4020 11.4069 11.4069 k = 0.3191 0.1843 0.1303 ( 3019 PWs) bands (ev): -48.6660 -48.6660 -20.7052 -20.7052 -20.5307 -20.5307 -20.5221 -20.5221 -11.9078 -11.9078 -0.8956 -0.8956 0.2007 0.2007 0.2797 0.2797 7.0996 7.0996 10.0956 10.0956 11.3736 11.3736 11.3787 11.3787 k = 0.3298 0.1904 0.1346 ( 3028 PWs) bands (ev): -48.6660 -48.6660 -20.7055 -20.7055 -20.5312 -20.5312 -20.5222 -20.5222 -11.8998 -11.8998 -0.9392 -0.9392 0.1942 0.1942 0.2732 0.2732 7.1555 7.1555 10.1015 10.1015 11.3456 11.3456 11.3508 11.3508 k = 0.3404 0.1965 0.1390 ( 3028 PWs) bands (ev): -48.6660 -48.6660 -20.7057 -20.7057 -20.5316 -20.5316 -20.5222 -20.5222 -11.8921 -11.8921 -0.9807 -0.9807 0.1879 0.1879 0.2669 0.2669 7.2067 7.2067 10.1121 10.1121 11.3183 11.3183 11.3237 11.3237 k = 0.3511 0.2027 0.1433 ( 3019 PWs) bands (ev): -48.6660 -48.6660 -20.7059 -20.7059 -20.5319 -20.5319 -20.5222 -20.5222 -11.8847 -11.8847 -1.0200 -1.0200 0.1820 0.1820 0.2609 0.2609 7.2533 7.2533 10.1271 10.1271 11.2920 11.2920 11.2975 11.2975 k = 0.3617 0.2088 0.1477 ( 3016 PWs) bands (ev): -48.6660 -48.6660 -20.7061 -20.7061 -20.5322 -20.5322 -20.5222 -20.5222 -11.8776 -11.8776 -1.0571 -1.0571 0.1763 0.1763 0.2552 0.2552 7.2953 7.2953 10.1459 10.1459 11.2668 11.2668 11.2725 11.2725 k = 0.3723 0.2150 0.1520 ( 3016 PWs) bands (ev): -48.6660 -48.6660 -20.7063 -20.7063 -20.5326 -20.5326 -20.5223 -20.5223 -11.8709 -11.8709 -1.0918 -1.0918 0.1710 0.1710 0.2499 0.2499 7.3328 7.3328 10.1678 10.1678 11.2429 11.2429 11.2487 11.2487 k = 0.3830 0.2211 0.1564 ( 3019 PWs) bands (ev): -48.6659 -48.6659 -20.7065 -20.7065 -20.5329 -20.5329 -20.5223 -20.5223 -11.8646 -11.8646 -1.1240 -1.1240 0.1660 0.1660 0.2449 0.2449 7.3659 7.3659 10.1922 10.1922 11.2206 11.2206 11.2265 11.2265 k = 0.3936 0.2273 0.1607 ( 3025 PWs) bands (ev): -48.6659 -48.6659 -20.7067 -20.7067 -20.5332 -20.5332 -20.5224 -20.5224 -11.8587 -11.8587 -1.1537 -1.1537 0.1614 0.1614 0.2402 0.2402 7.3950 7.3950 10.2182 10.2182 11.1998 11.1998 11.2058 11.2058 k = 0.4043 0.2334 0.1650 ( 3025 PWs) bands (ev): -48.6659 -48.6659 -20.7069 -20.7069 -20.5335 -20.5335 -20.5224 -20.5224 -11.8533 -11.8533 -1.1808 -1.1808 0.1571 0.1571 0.2360 0.2360 7.4202 7.4202 10.2450 10.2450 11.1807 11.1807 11.1868 11.1868 k = 0.4149 0.2395 0.1694 ( 3022 PWs) bands (ev): -48.6659 -48.6659 -20.7070 -20.7070 -20.5337 -20.5337 -20.5224 -20.5224 -11.8484 -11.8484 -1.2053 -1.2053 0.1533 0.1533 0.2321 0.2321 7.4417 7.4417 10.2719 10.2719 11.1634 11.1634 11.1696 11.1696 k = 0.4255 0.2457 0.1737 ( 3031 PWs) bands (ev): -48.6659 -48.6659 -20.7072 -20.7072 -20.5339 -20.5339 -20.5225 -20.5225 -11.8440 -11.8440 -1.2269 -1.2269 0.1499 0.1499 0.2287 0.2287 7.4600 7.4600 10.2979 10.2979 11.1480 11.1480 11.1543 11.1543 k = 0.4362 0.2518 0.1781 ( 3025 PWs) bands (ev): -48.6659 -48.6659 -20.7073 -20.7073 -20.5341 -20.5341 -20.5225 -20.5225 -11.8401 -11.8401 -1.2458 -1.2458 0.1469 0.1469 0.2257 0.2257 7.4752 7.4752 10.3223 10.3223 11.1346 11.1346 11.1409 11.1409 k = 0.4468 0.2580 0.1824 ( 3031 PWs) bands (ev): -48.6659 -48.6659 -20.7074 -20.7074 -20.5343 -20.5343 -20.5225 -20.5225 -11.8368 -11.8368 -1.2619 -1.2619 0.1444 0.1444 0.2231 0.2231 7.4876 7.4876 10.3444 10.3444 11.1231 11.1231 11.1295 11.1295 k = 0.4574 0.2641 0.1868 ( 3031 PWs) bands (ev): -48.6659 -48.6659 -20.7075 -20.7075 -20.5344 -20.5344 -20.5225 -20.5225 -11.8341 -11.8341 -1.2751 -1.2751 0.1423 0.1423 0.2210 0.2210 7.4974 7.4974 10.3634 10.3634 11.1137 11.1137 11.1201 11.1201 k = 0.4681 0.2702 0.1911 ( 3025 PWs) bands (ev): -48.6659 -48.6659 -20.7075 -20.7075 -20.5345 -20.5345 -20.5225 -20.5225 -11.8320 -11.8320 -1.2854 -1.2854 0.1407 0.1407 0.2194 0.2194 7.5049 7.5049 10.3788 10.3788 11.1063 11.1063 11.1127 11.1127 k = 0.4787 0.2764 0.1954 ( 3031 PWs) bands (ev): -48.6659 -48.6659 -20.7076 -20.7076 -20.5346 -20.5346 -20.5226 -20.5226 -11.8304 -11.8304 -1.2928 -1.2928 0.1395 0.1395 0.2182 0.2182 7.5101 7.5101 10.3902 10.3902 11.1010 11.1010 11.1075 11.1075 k = 0.4894 0.2825 0.1998 ( 3031 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5226 -20.5226 -11.8295 -11.8295 -1.2972 -1.2972 0.1388 0.1388 0.2175 0.2175 7.5131 7.5131 10.3971 10.3971 11.0978 11.0978 11.1043 11.1043 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8292 -11.8292 -1.2987 -1.2987 0.1385 0.1385 0.2173 0.2173 7.5141 7.5141 10.3995 10.3995 11.0968 11.0968 11.1032 11.1032 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8292 -11.8292 -1.2987 -1.2987 0.1385 0.1385 0.2173 0.2173 7.5141 7.5141 10.3995 10.3995 11.0968 11.0968 11.1032 11.1032 k = 0.5037 0.2781 0.2101 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8291 -11.8291 -1.2980 -1.2980 0.1376 0.1376 0.2163 0.2163 7.5173 7.5173 10.3967 10.3967 11.0944 11.0944 11.1035 11.1035 k = 0.5074 0.2674 0.2161 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5225 -20.5225 -11.8289 -11.8289 -1.2960 -1.2960 0.1348 0.1348 0.2136 0.2136 7.5266 7.5266 10.3886 10.3886 11.0830 11.0830 11.1088 11.1088 k = 0.5110 0.2568 0.2221 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8284 -11.8284 -1.2926 -1.2926 0.1300 0.1300 0.2092 0.2092 7.5420 7.5420 10.3750 10.3750 11.0630 11.0630 11.1191 11.1191 k = 0.5147 0.2462 0.2281 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5227 -20.5227 -11.8278 -11.8278 -1.2878 -1.2878 0.1229 0.1229 0.2036 0.2036 7.5635 7.5635 10.3560 10.3560 11.0359 11.0359 11.1336 11.1336 k = 0.5184 0.2356 0.2341 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5228 -20.5228 -11.8271 -11.8271 -1.2817 -1.2817 0.1133 0.1133 0.1970 0.1970 7.5909 7.5909 10.3316 10.3316 11.0029 11.0029 11.1523 11.1523 k = 0.5221 0.2250 0.2401 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5229 -20.5229 -11.8262 -11.8262 -1.2743 -1.2743 0.1009 0.1009 0.1898 0.1898 7.6241 7.6241 10.3018 10.3018 10.9649 10.9649 11.1751 11.1751 k = 0.5257 0.2144 0.2461 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5345 -20.5345 -20.5230 -20.5230 -11.8251 -11.8251 -1.2655 -1.2655 0.0856 0.0856 0.1823 0.1823 7.6626 7.6626 10.2668 10.2668 10.9232 10.9232 11.2019 11.2019 k = 0.5294 0.2038 0.2522 ( 3035 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5345 -20.5345 -20.5231 -20.5231 -11.8239 -11.8239 -1.2555 -1.2555 0.0674 0.0674 0.1747 0.1747 7.7064 7.7064 10.2266 10.2266 10.8789 10.8789 11.2326 11.2326 k = 0.5331 0.1932 0.2582 ( 3039 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5344 -20.5344 -20.5233 -20.5233 -11.8225 -11.8225 -1.2442 -1.2442 0.0464 0.0464 0.1671 0.1671 7.7551 7.7551 10.1816 10.1816 10.8329 10.8329 11.2671 11.2671 k = 0.5368 0.1825 0.2642 ( 3041 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5344 -20.5344 -20.5234 -20.5234 -11.8210 -11.8210 -1.2317 -1.2317 0.0228 0.0228 0.1594 0.1594 7.8083 7.8083 10.1321 10.1321 10.7862 10.7862 11.3054 11.3054 k = 0.5404 0.1719 0.2702 ( 3039 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5343 -20.5343 -20.5236 -20.5236 -11.8194 -11.8194 -1.2179 -1.2179 -0.0032 -0.0032 0.1517 0.1517 7.8656 7.8656 10.0787 10.0787 10.7393 10.7393 11.3472 11.3472 k = 0.5441 0.1613 0.2762 ( 3041 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5342 -20.5342 -20.5238 -20.5238 -11.8177 -11.8177 -1.2030 -1.2030 -0.0313 -0.0313 0.1439 0.1439 7.9266 7.9266 10.0220 10.0220 10.6930 10.6930 11.3925 11.3925 k = 0.5478 0.1507 0.2822 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5341 -20.5341 -20.5239 -20.5239 -11.8159 -11.8159 -1.1870 -1.1870 -0.0612 -0.0612 0.1360 0.1360 7.9906 7.9906 9.9626 9.9626 10.6475 10.6475 11.4410 11.4410 k = 0.5515 0.1401 0.2882 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5340 -20.5340 -20.5241 -20.5241 -11.8140 -11.8140 -1.1698 -1.1698 -0.0927 -0.0927 0.1280 0.1280 8.0571 8.0571 9.9012 9.9012 10.6032 10.6032 11.4927 11.4927 k = 0.5551 0.1295 0.2942 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5339 -20.5339 -20.5243 -20.5243 -11.8120 -11.8120 -1.1516 -1.1516 -0.1254 -0.1254 0.1198 0.1198 8.1253 8.1253 9.8389 9.8389 10.5605 10.5605 11.5474 11.5474 k = 0.5588 0.1189 0.3002 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5338 -20.5338 -20.5246 -20.5246 -11.8100 -11.8100 -1.1324 -1.1324 -0.1592 -0.1592 0.1114 0.1114 8.1944 8.1944 9.7762 9.7762 10.5197 10.5197 11.6047 11.6047 k = 0.5625 0.1083 0.3062 ( 3028 PWs) bands (ev): -48.6658 -48.6658 -20.7079 -20.7079 -20.5337 -20.5337 -20.5247 -20.5247 -11.8079 -11.8079 -1.1123 -1.1123 -0.1939 -0.1939 0.1030 0.1030 8.2634 8.2634 9.7142 9.7142 10.4811 10.4811 11.6646 11.6646 k = 0.5662 0.0976 0.3122 ( 3029 PWs) bands (ev): -48.6658 -48.6658 -20.7080 -20.7080 -20.5336 -20.5336 -20.5250 -20.5250 -11.8058 -11.8058 -1.0913 -1.0913 -0.2291 -0.2291 0.0944 0.0944 8.3312 8.3312 9.6536 9.6536 10.4451 10.4451 11.7266 11.7266 k = 0.5699 0.0870 0.3182 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7080 -20.7080 -20.5335 -20.5335 -20.5252 -20.5252 -11.8037 -11.8037 -1.0695 -1.0695 -0.2647 -0.2647 0.0858 0.0858 8.3963 8.3963 9.5955 9.5955 10.4123 10.4123 11.7907 11.7907 k = 0.5735 0.0764 0.3242 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5334 -20.5334 -20.5255 -20.5255 -11.8015 -11.8015 -1.0469 -1.0469 -0.3004 -0.3004 0.0772 0.0772 8.4572 8.4572 9.5409 9.5409 10.3831 10.3831 11.8563 11.8563 k = 0.5772 0.0658 0.3302 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5333 -20.5333 -20.5257 -20.5257 -11.7994 -11.7994 -1.0238 -1.0238 -0.3360 -0.3360 0.0685 0.0685 8.5121 8.5121 9.4907 9.4907 10.3584 10.3584 11.9233 11.9233 k = 0.5809 0.0552 0.3362 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5332 -20.5332 -20.5259 -20.5259 -11.7973 -11.7973 -1.0002 -1.0002 -0.3713 -0.3713 0.0599 0.0599 8.5590 8.5590 9.4460 9.4460 10.3388 10.3388 11.9911 11.9911 k = 0.5846 0.0446 0.3422 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5331 -20.5331 -20.5261 -20.5261 -11.7953 -11.7953 -0.9762 -0.9762 -0.4059 -0.4059 0.0514 0.0514 8.5959 8.5959 9.4076 9.4076 10.3252 10.3252 12.0596 12.0596 k = 0.5882 0.0340 0.3482 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5330 -20.5330 -20.5263 -20.5263 -11.7934 -11.7934 -0.9521 -0.9521 -0.4396 -0.4396 0.0429 0.0429 8.6215 8.6215 9.3759 9.3759 10.3184 10.3184 12.1281 12.1281 k = 0.5919 0.0233 0.3542 ( 3041 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5329 -20.5329 -20.5265 -20.5265 -11.7915 -11.7915 -0.9281 -0.9281 -0.4720 -0.4720 0.0347 0.0347 8.6350 8.6350 9.3506 9.3506 10.3191 10.3191 12.1963 12.1963 k = 0.5956 0.0127 0.3602 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5328 -20.5328 -20.5267 -20.5267 -11.7897 -11.7897 -0.9046 -0.9046 -0.5027 -0.5027 0.0266 0.0266 8.6366 8.6366 9.3307 9.3307 10.3274 10.3274 12.2637 12.2637 k = 0.5993 0.0021 0.3662 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5327 -20.5327 -20.5269 -20.5269 -11.7881 -11.7881 -0.8821 -0.8821 -0.5310 -0.5310 0.0187 0.0187 8.6278 8.6278 9.3142 9.3142 10.3433 10.3433 12.3299 12.3299 k = 0.6029-0.0085 0.3722 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5327 -20.5327 -20.5270 -20.5270 -11.7865 -11.7865 -0.8614 -0.8614 -0.5562 -0.5562 0.0112 0.0112 8.6104 8.6104 9.2994 9.2994 10.3660 10.3660 12.3943 12.3943 k = 0.6066-0.0191 0.3782 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5326 -20.5326 -20.5272 -20.5272 -11.7852 -11.7852 -0.8435 -0.8435 -0.5770 -0.5770 0.0039 0.0039 8.5867 8.5867 9.2845 9.2845 10.3942 10.3942 12.4566 12.4566 k = 0.6103-0.0297 0.3842 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5325 -20.5325 -20.5273 -20.5273 -11.7840 -11.7840 -0.8301 -0.8301 -0.5919 -0.5919 -0.0031 -0.0031 8.5585 8.5585 9.2684 9.2684 10.4265 10.4265 12.5163 12.5163 k = 0.6140-0.0403 0.3902 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5274 -20.5274 -11.7830 -11.7830 -0.8228 -0.8228 -0.5992 -0.5992 -0.0096 -0.0096 8.5275 8.5275 9.2507 9.2507 10.4608 10.4608 12.5730 12.5730 k = 0.6176-0.0509 0.3962 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5275 -20.5275 -11.7822 -11.7822 -0.8223 -0.8223 -0.5980 -0.5980 -0.0158 -0.0158 8.4950 8.4950 9.2313 9.2313 10.4953 10.4953 12.6264 12.6264 k = 0.6213-0.0616 0.4022 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5275 -20.5275 -11.7817 -11.7817 -0.8282 -0.8282 -0.5888 -0.5888 -0.0215 -0.0215 8.4617 8.4617 9.2102 9.2102 10.5280 10.5280 12.6763 12.6763 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.6188-0.0686 0.4185 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8382 -0.8382 -0.5732 -0.5732 -0.0280 -0.0280 8.4314 8.4314 9.1892 9.1892 10.5553 10.5553 12.7002 12.7002 k = 0.6125-0.0650 0.4287 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7812 -11.7812 -0.8367 -0.8367 -0.5727 -0.5727 -0.0317 -0.0317 8.4400 8.4400 9.1927 9.1927 10.5484 10.5484 12.6412 12.6412 k = 0.6062-0.0613 0.4389 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7810 -11.7810 -0.8342 -0.8342 -0.5718 -0.5718 -0.0378 -0.0378 8.4542 8.4542 9.1987 9.1987 10.5370 10.5370 12.5600 12.5600 k = 0.6000-0.0577 0.4491 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5277 -20.5277 -11.7808 -11.7808 -0.8306 -0.8306 -0.5706 -0.5706 -0.0461 -0.0461 8.4736 8.4736 9.2073 9.2073 10.5212 10.5212 12.4672 12.4672 k = 0.5938-0.0541 0.4593 ( 3043 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5322 -20.5322 -20.5277 -20.5277 -11.7805 -11.7805 -0.8261 -0.8261 -0.5691 -0.5691 -0.0567 -0.0567 8.4979 8.4979 9.2187 9.2187 10.5011 10.5011 12.3690 12.3690 k = 0.5875-0.0505 0.4695 ( 3043 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5322 -20.5322 -20.5278 -20.5278 -11.7801 -11.7801 -0.8205 -0.8205 -0.5675 -0.5675 -0.0692 -0.0692 8.5263 8.5263 9.2332 9.2332 10.4770 10.4770 12.2687 12.2687 k = 0.5813-0.0469 0.4797 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5321 -20.5321 -20.5279 -20.5279 -11.7797 -11.7797 -0.8140 -0.8140 -0.5657 -0.5657 -0.0834 -0.0834 8.5582 8.5582 9.2512 9.2512 10.4490 10.4490 12.1685 12.1685 k = 0.5750-0.0433 0.4899 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5320 -20.5320 -20.5280 -20.5280 -11.7793 -11.7793 -0.8066 -0.8066 -0.5640 -0.5640 -0.0990 -0.0990 8.5928 8.5928 9.2730 9.2730 10.4174 10.4174 12.0696 12.0696 k = 0.5687-0.0397 0.5001 ( 3041 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5320 -20.5320 -20.5281 -20.5281 -11.7788 -11.7788 -0.7982 -0.7982 -0.5625 -0.5625 -0.1158 -0.1158 8.6289 8.6289 9.2992 9.2992 10.3825 10.3825 11.9732 11.9732 k = 0.5625-0.0361 0.5103 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5319 -20.5319 -20.5283 -20.5283 -11.7783 -11.7783 -0.7889 -0.7889 -0.5614 -0.5614 -0.1334 -0.1334 8.6655 8.6655 9.3302 9.3302 10.3445 10.3445 11.8799 11.8799 k = 0.5563-0.0325 0.5205 ( 3035 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5283 -20.5283 -11.7778 -11.7778 -0.7787 -0.7787 -0.5609 -0.5609 -0.1513 -0.1513 8.7015 8.7015 9.3666 9.3666 10.3038 10.3038 11.7907 11.7907 k = 0.5500-0.0289 0.5307 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5285 -20.5285 -11.7773 -11.7773 -0.7677 -0.7677 -0.5612 -0.5612 -0.1691 -0.1691 8.7356 8.7356 9.4085 9.4085 10.2606 10.2606 11.7062 11.7062 k = 0.5437-0.0253 0.5409 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5316 -20.5316 -20.5286 -20.5286 -11.7768 -11.7768 -0.7560 -0.7560 -0.5627 -0.5627 -0.1862 -0.1862 8.7670 8.7670 9.4559 9.4559 10.2153 10.2153 11.6272 11.6272 k = 0.5375-0.0217 0.5511 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5287 -20.5287 -11.7763 -11.7763 -0.7435 -0.7435 -0.5656 -0.5656 -0.2021 -0.2021 8.7949 8.7949 9.5085 9.5085 10.1681 10.1681 11.5547 11.5547 k = 0.5312-0.0180 0.5613 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5288 -20.5288 -11.7758 -11.7758 -0.7305 -0.7305 -0.5703 -0.5703 -0.2164 -0.2164 8.8187 8.8187 9.5655 9.5655 10.1194 10.1194 11.4898 11.4898 k = 0.5250-0.0144 0.5715 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5313 -20.5313 -20.5289 -20.5289 -11.7754 -11.7754 -0.7171 -0.7171 -0.5767 -0.5767 -0.2284 -0.2284 8.8384 8.8384 9.6256 9.6256 10.0695 10.0695 11.4334 11.4334 k = 0.5188-0.0108 0.5818 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5312 -20.5312 -20.5290 -20.5290 -11.7751 -11.7751 -0.7037 -0.7037 -0.5848 -0.5848 -0.2379 -0.2379 8.8536 8.8536 9.6872 9.6872 10.0187 10.0187 11.3871 11.3871 k = 0.5125-0.0072 0.5920 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7748 -11.7748 -0.6911 -0.6911 -0.5939 -0.5939 -0.2446 -0.2446 8.8644 8.8644 9.7484 9.7484 9.9673 9.9673 11.3522 11.3522 k = 0.5062-0.0036 0.6022 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5311 -20.5311 -20.5292 -20.5292 -11.7747 -11.7747 -0.6809 -0.6809 -0.6021 -0.6021 -0.2486 -0.2486 8.8709 8.8709 9.8069 9.8069 9.9159 9.9159 11.3303 11.3303 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -48.6657 -48.6657 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7746 -11.7746 -0.6766 -0.6766 -0.6059 -0.6059 -0.2498 -0.2498 8.8730 8.8730 9.8521 9.8521 9.8734 9.8734 11.3227 11.3227 k = 0.5000-0.0000 0.6124 ( 3028 PWs) bands (ev): -48.6657 -48.6657 -20.7085 -20.7085 -20.5311 -20.5311 -20.5291 -20.5291 -11.7746 -11.7746 -0.6766 -0.6766 -0.6059 -0.6059 -0.2498 -0.2498 8.8730 8.8730 9.8521 9.8521 9.8734 9.8734 11.3227 11.3227 k = 0.5000 0.0074 0.6019 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5311 -20.5311 -20.5292 -20.5292 -11.7747 -11.7747 -0.6773 -0.6773 -0.6065 -0.6065 -0.2477 -0.2477 8.8749 8.8749 9.8482 9.8482 9.8713 9.8713 11.3295 11.3295 k = 0.5000 0.0148 0.5914 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7086 -20.7086 -20.5312 -20.5312 -20.5291 -20.5291 -11.7750 -11.7750 -0.6798 -0.6798 -0.6078 -0.6078 -0.2415 -0.2415 8.8806 8.8806 9.8307 9.8307 9.8715 9.8715 11.3493 11.3493 k = 0.5000 0.0222 0.5810 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5313 -20.5313 -20.5290 -20.5290 -11.7754 -11.7754 -0.6854 -0.6854 -0.6082 -0.6082 -0.2317 -0.2317 8.8900 8.8900 9.7974 9.7974 9.8771 9.8771 11.3807 11.3807 k = 0.5000 0.0296 0.5705 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5314 -20.5314 -20.5289 -20.5289 -11.7760 -11.7760 -0.6950 -0.6950 -0.6058 -0.6058 -0.2190 -0.2190 8.9032 8.9032 9.7517 9.7517 9.8866 9.8866 11.4218 11.4218 k = 0.5000 0.0370 0.5600 ( 3048 PWs) bands (ev): -48.6658 -48.6658 -20.7086 -20.7086 -20.5315 -20.5315 -20.5287 -20.5287 -11.7768 -11.7768 -0.7089 -0.7089 -0.6000 -0.6000 -0.2039 -0.2039 8.9202 8.9202 9.6961 9.6961 9.8991 9.8991 11.4703 11.4703 k = 0.5000 0.0444 0.5496 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5317 -20.5317 -20.5286 -20.5286 -11.7778 -11.7778 -0.7264 -0.7264 -0.5908 -0.5908 -0.1872 -0.1872 8.9408 8.9408 9.6325 9.6325 9.9145 9.9145 11.5238 11.5238 k = 0.5000 0.0518 0.5391 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5318 -20.5318 -20.5284 -20.5284 -11.7789 -11.7789 -0.7467 -0.7467 -0.5785 -0.5785 -0.1692 -0.1692 8.9651 8.9651 9.5627 9.5627 9.9326 9.9326 11.5800 11.5800 k = 0.5000 0.0592 0.5286 ( 3048 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5319 -20.5319 -20.5282 -20.5282 -11.7802 -11.7802 -0.7690 -0.7690 -0.5635 -0.5635 -0.1505 -0.1505 8.9930 8.9930 9.4879 9.4879 9.9533 9.9533 11.6368 11.6368 k = 0.5000 0.0666 0.5182 ( 3048 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5321 -20.5321 -20.5280 -20.5280 -11.7816 -11.7816 -0.7927 -0.7927 -0.5461 -0.5461 -0.1314 -0.1314 9.0245 9.0245 9.4093 9.4093 9.9765 9.9765 11.6919 11.6919 k = 0.5000 0.0740 0.5077 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5322 -20.5322 -20.5277 -20.5277 -11.7831 -11.7831 -0.8173 -0.8173 -0.5265 -0.5265 -0.1122 -0.1122 9.0595 9.0595 9.3278 9.3278 10.0021 10.0021 11.7431 11.7431 k = 0.5000 0.0814 0.4972 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5275 -20.5275 -11.7848 -11.7848 -0.8426 -0.8426 -0.5050 -0.5050 -0.0930 -0.0930 9.0977 9.0977 9.2442 9.2442 10.0300 10.0300 11.7884 11.7884 k = 0.5000 0.0888 0.4868 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5325 -20.5325 -20.5273 -20.5273 -11.7866 -11.7866 -0.8682 -0.8682 -0.4816 -0.4816 -0.0741 -0.0741 9.1369 9.1369 9.1613 9.1613 10.0600 10.0600 11.8257 11.8257 k = 0.5000 0.0962 0.4763 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5326 -20.5326 -20.5270 -20.5270 -11.7884 -11.7884 -0.8940 -0.8940 -0.4566 -0.4566 -0.0555 -0.0555 9.0711 9.0711 9.1855 9.1855 10.0921 10.0921 11.8533 11.8533 k = 0.5000 0.1036 0.4658 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5327 -20.5327 -20.5268 -20.5268 -11.7904 -11.7904 -0.9197 -0.9197 -0.4301 -0.4301 -0.0374 -0.0374 8.9841 8.9841 9.2333 9.2333 10.1260 10.1260 11.8698 11.8698 k = 0.5000 0.1110 0.4554 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5329 -20.5329 -20.5265 -20.5265 -11.7924 -11.7924 -0.9453 -0.9453 -0.4022 -0.4022 -0.0198 -0.0198 8.8965 8.8965 9.2842 9.2842 10.1617 10.1617 11.8744 11.8744 k = 0.5000 0.1184 0.4449 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5330 -20.5330 -20.5263 -20.5263 -11.7945 -11.7945 -0.9705 -0.9705 -0.3731 -0.3731 -0.0028 -0.0028 8.8089 8.8089 9.3379 9.3379 10.1990 10.1990 11.8672 11.8672 k = 0.5000 0.1258 0.4344 ( 3050 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5332 -20.5332 -20.5261 -20.5261 -11.7967 -11.7967 -0.9953 -0.9953 -0.3430 -0.3430 0.0135 0.0135 8.7217 8.7217 9.3941 9.3941 10.2378 10.2378 11.8488 11.8488 k = 0.5000 0.1332 0.4240 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5333 -20.5333 -20.5258 -20.5258 -11.7988 -11.7988 -1.0196 -1.0196 -0.3120 -0.3120 0.0292 0.0292 8.6350 8.6350 9.4526 9.4526 10.2780 10.2780 11.8206 11.8206 k = 0.5000 0.1406 0.4135 ( 3052 PWs) bands (ev): -48.6659 -48.6659 -20.7082 -20.7082 -20.5334 -20.5334 -20.5256 -20.5256 -11.8010 -11.8010 -1.0433 -1.0433 -0.2804 -0.2804 0.0442 0.0442 8.5493 8.5493 9.5131 9.5131 10.3194 10.3194 11.7843 11.7843 k = 0.5000 0.1480 0.4030 ( 3052 PWs) bands (ev): -48.6659 -48.6659 -20.7081 -20.7081 -20.5335 -20.5335 -20.5254 -20.5254 -11.8032 -11.8032 -1.0662 -1.0662 -0.2483 -0.2483 0.0584 0.0584 8.4648 8.4648 9.5752 9.5752 10.3619 10.3619 11.7417 11.7417 k = 0.5000 0.1554 0.3925 ( 3046 PWs) bands (ev): -48.6659 -48.6659 -20.7081 -20.7081 -20.5336 -20.5336 -20.5251 -20.5251 -11.8054 -11.8054 -1.0884 -1.0884 -0.2159 -0.2159 0.0719 0.0719 8.3819 8.3819 9.6386 9.6386 10.4055 10.4055 11.6946 11.6946 k = 0.5000 0.1628 0.3821 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7080 -20.7080 -20.5337 -20.5337 -20.5249 -20.5249 -11.8076 -11.8076 -1.1098 -1.1098 -0.1836 -0.1836 0.0848 0.0848 8.3009 8.3009 9.7029 9.7029 10.4500 10.4500 11.6447 11.6447 k = 0.5000 0.1702 0.3716 ( 3042 PWs) bands (ev): -48.6659 -48.6659 -20.7080 -20.7080 -20.5338 -20.5338 -20.5246 -20.5246 -11.8097 -11.8097 -1.1302 -1.1302 -0.1514 -0.1514 0.0969 0.0969 8.2220 8.2220 9.7675 9.7675 10.4954 10.4954 11.5933 11.5933 k = 0.5000 0.1776 0.3611 ( 3044 PWs) bands (ev): -48.6659 -48.6659 -20.7080 -20.7080 -20.5339 -20.5339 -20.5244 -20.5244 -11.8118 -11.8118 -1.1497 -1.1497 -0.1197 -0.1197 0.1084 0.1084 8.1457 8.1457 9.8319 9.8319 10.5416 10.5416 11.5416 11.5416 k = 0.5000 0.1850 0.3507 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5340 -20.5340 -20.5242 -20.5242 -11.8138 -11.8138 -1.1681 -1.1681 -0.0887 -0.0887 0.1192 0.1192 8.0722 8.0722 9.8955 9.8955 10.5886 10.5886 11.4907 11.4907 k = 0.5000 0.1925 0.3402 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5341 -20.5341 -20.5240 -20.5240 -11.8157 -11.8157 -1.1855 -1.1855 -0.0586 -0.0586 0.1294 0.1294 8.0018 8.0018 9.9577 9.9577 10.6362 10.6362 11.4412 11.4412 k = 0.5000 0.1999 0.3297 ( 3030 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5341 -20.5341 -20.5237 -20.5237 -11.8176 -11.8176 -1.2018 -1.2018 -0.0298 -0.0298 0.1391 0.1391 7.9350 7.9350 10.0177 10.0177 10.6842 10.6842 11.3938 11.3938 k = 0.5000 0.2073 0.3193 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5342 -20.5342 -20.5236 -20.5236 -11.8193 -11.8193 -1.2169 -1.2169 -0.0026 -0.0026 0.1482 0.1482 7.8720 7.8720 10.0751 10.0751 10.7326 10.7326 11.3491 11.3491 k = 0.5000 0.2147 0.3088 ( 3028 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5343 -20.5343 -20.5234 -20.5234 -11.8209 -11.8209 -1.2308 -1.2308 0.0229 0.0229 0.1570 0.1570 7.8131 7.8131 10.1290 10.1290 10.7810 10.7810 11.3074 11.3074 k = 0.5000 0.2221 0.2983 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5344 -20.5344 -20.5233 -20.5233 -11.8224 -11.8224 -1.2435 -1.2435 0.0461 0.0461 0.1654 0.1654 7.7588 7.7588 10.1789 10.1789 10.8289 10.8289 11.2691 11.2691 k = 0.5000 0.2295 0.2879 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5345 -20.5345 -20.5231 -20.5231 -11.8238 -11.8238 -1.2549 -1.2549 0.0670 0.0670 0.1736 0.1736 7.7092 7.7092 10.2244 10.2244 10.8758 10.8758 11.2343 11.2343 k = 0.5000 0.2369 0.2774 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5345 -20.5345 -20.5230 -20.5230 -11.8250 -11.8250 -1.2651 -1.2651 0.0852 0.0852 0.1816 0.1816 7.6647 7.6647 10.2651 10.2651 10.9209 10.9209 11.2032 11.2032 k = 0.5000 0.2443 0.2669 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5229 -20.5229 -11.8261 -11.8261 -1.2739 -1.2739 0.1005 0.1005 0.1893 0.1893 7.6255 7.6255 10.3006 10.3006 10.9632 10.9632 11.1761 11.1761 k = 0.5000 0.2517 0.2565 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5228 -20.5228 -11.8270 -11.8270 -1.2815 -1.2815 0.1130 0.1130 0.1967 0.1967 7.5920 7.5920 10.3307 10.3307 11.0016 11.0016 11.1531 11.1531 k = 0.5000 0.2591 0.2460 ( 3038 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5227 -20.5227 -11.8278 -11.8278 -1.2877 -1.2877 0.1227 0.1227 0.2034 0.2034 7.5642 7.5642 10.3555 10.3555 11.0351 11.0351 11.1341 11.1341 k = 0.5000 0.2665 0.2355 ( 3028 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5226 -20.5226 -11.8284 -11.8284 -1.2925 -1.2925 0.1299 0.1299 0.2091 0.2091 7.5424 7.5424 10.3747 10.3747 11.0625 11.0625 11.1193 11.1193 k = 0.5000 0.2739 0.2251 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5225 -20.5225 -11.8288 -11.8288 -1.2959 -1.2959 0.1348 0.1348 0.2135 0.2135 7.5267 7.5267 10.3885 10.3885 11.0827 11.0827 11.1089 11.1089 k = 0.5000 0.2813 0.2146 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8291 -11.8291 -1.2980 -1.2980 0.1376 0.1376 0.2163 0.2163 7.5173 7.5173 10.3967 10.3967 11.0944 11.0944 11.1035 11.1035 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8292 -11.8292 -1.2987 -1.2987 0.1385 0.1385 0.2173 0.2173 7.5141 7.5141 10.3995 10.3995 11.0968 11.0968 11.1032 11.1032 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8292 -11.8292 -1.2987 -1.2987 0.1385 0.1385 0.2173 0.2173 7.5141 7.5141 10.3995 10.3995 11.0968 11.0968 11.1032 11.1032 k = 0.4963 0.2866 0.2161 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8291 -11.8291 -1.2980 -1.2980 0.1376 0.1376 0.2163 0.2163 7.5173 7.5173 10.3967 10.3967 11.0944 11.0944 11.1035 11.1035 k = 0.4926 0.2844 0.2281 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5225 -20.5225 -11.8289 -11.8289 -1.2960 -1.2960 0.1348 0.1348 0.2136 0.2136 7.5266 7.5266 10.3886 10.3886 11.0830 11.0830 11.1088 11.1088 k = 0.4890 0.2823 0.2401 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5347 -20.5347 -20.5226 -20.5226 -11.8284 -11.8284 -1.2926 -1.2926 0.1300 0.1300 0.2092 0.2092 7.5420 7.5420 10.3750 10.3750 11.0630 11.0630 11.1191 11.1191 k = 0.4853 0.2802 0.2522 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5227 -20.5227 -11.8278 -11.8278 -1.2878 -1.2878 0.1229 0.1229 0.2036 0.2036 7.5635 7.5635 10.3560 10.3560 11.0359 11.0359 11.1336 11.1336 k = 0.4816 0.2781 0.2642 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5228 -20.5228 -11.8271 -11.8271 -1.2817 -1.2817 0.1133 0.1133 0.1970 0.1970 7.5909 7.5909 10.3316 10.3316 11.0029 11.0029 11.1523 11.1523 k = 0.4779 0.2759 0.2762 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5346 -20.5346 -20.5229 -20.5229 -11.8262 -11.8262 -1.2743 -1.2743 0.1009 0.1009 0.1898 0.1898 7.6241 7.6241 10.3018 10.3018 10.9649 10.9649 11.1751 11.1751 k = 0.4743 0.2738 0.2882 ( 3036 PWs) bands (ev): -48.6659 -48.6659 -20.7077 -20.7077 -20.5345 -20.5345 -20.5230 -20.5230 -11.8251 -11.8251 -1.2655 -1.2655 0.0856 0.0856 0.1823 0.1823 7.6626 7.6626 10.2668 10.2668 10.9232 10.9232 11.2019 11.2019 k = 0.4706 0.2717 0.3002 ( 3035 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5345 -20.5345 -20.5231 -20.5231 -11.8239 -11.8239 -1.2555 -1.2555 0.0674 0.0674 0.1747 0.1747 7.7064 7.7064 10.2266 10.2266 10.8789 10.8789 11.2326 11.2326 k = 0.4669 0.2696 0.3122 ( 3039 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5344 -20.5344 -20.5233 -20.5233 -11.8225 -11.8225 -1.2442 -1.2442 0.0464 0.0464 0.1671 0.1671 7.7551 7.7551 10.1816 10.1816 10.8329 10.8329 11.2671 11.2671 k = 0.4632 0.2674 0.3242 ( 3041 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5344 -20.5344 -20.5234 -20.5234 -11.8210 -11.8210 -1.2317 -1.2317 0.0228 0.0228 0.1594 0.1594 7.8083 7.8083 10.1321 10.1321 10.7862 10.7862 11.3054 11.3054 k = 0.4596 0.2653 0.3362 ( 3039 PWs) bands (ev): -48.6659 -48.6659 -20.7078 -20.7078 -20.5343 -20.5343 -20.5236 -20.5236 -11.8194 -11.8194 -1.2179 -1.2179 -0.0032 -0.0032 0.1517 0.1517 7.8656 7.8656 10.0787 10.0787 10.7393 10.7393 11.3472 11.3472 k = 0.4559 0.2632 0.3482 ( 3041 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5342 -20.5342 -20.5238 -20.5238 -11.8177 -11.8177 -1.2030 -1.2030 -0.0313 -0.0313 0.1439 0.1439 7.9266 7.9266 10.0220 10.0220 10.6930 10.6930 11.3925 11.3925 k = 0.4522 0.2611 0.3602 ( 3040 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5341 -20.5341 -20.5239 -20.5239 -11.8159 -11.8159 -1.1870 -1.1870 -0.0612 -0.0612 0.1360 0.1360 7.9906 7.9906 9.9626 9.9626 10.6475 10.6475 11.4410 11.4410 k = 0.4485 0.2590 0.3722 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5340 -20.5340 -20.5241 -20.5241 -11.8140 -11.8140 -1.1698 -1.1698 -0.0927 -0.0927 0.1280 0.1280 8.0571 8.0571 9.9012 9.9012 10.6032 10.6032 11.4927 11.4927 k = 0.4449 0.2568 0.3842 ( 3032 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5339 -20.5339 -20.5243 -20.5243 -11.8120 -11.8120 -1.1516 -1.1516 -0.1254 -0.1254 0.1198 0.1198 8.1253 8.1253 9.8389 9.8389 10.5605 10.5605 11.5474 11.5474 k = 0.4412 0.2547 0.3962 ( 3034 PWs) bands (ev): -48.6659 -48.6659 -20.7079 -20.7079 -20.5338 -20.5338 -20.5246 -20.5246 -11.8100 -11.8100 -1.1324 -1.1324 -0.1592 -0.1592 0.1114 0.1114 8.1944 8.1944 9.7762 9.7762 10.5197 10.5197 11.6047 11.6047 k = 0.4375 0.2526 0.4082 ( 3028 PWs) bands (ev): -48.6658 -48.6658 -20.7079 -20.7079 -20.5337 -20.5337 -20.5247 -20.5247 -11.8079 -11.8079 -1.1123 -1.1123 -0.1939 -0.1939 0.1030 0.1030 8.2634 8.2634 9.7142 9.7142 10.4811 10.4811 11.6646 11.6646 k = 0.4338 0.2505 0.4203 ( 3029 PWs) bands (ev): -48.6658 -48.6658 -20.7080 -20.7080 -20.5336 -20.5336 -20.5250 -20.5250 -11.8058 -11.8058 -1.0913 -1.0913 -0.2291 -0.2291 0.0944 0.0944 8.3312 8.3312 9.6536 9.6536 10.4451 10.4451 11.7266 11.7266 k = 0.4301 0.2483 0.4323 ( 3034 PWs) bands (ev): -48.6658 -48.6658 -20.7080 -20.7080 -20.5335 -20.5335 -20.5252 -20.5252 -11.8037 -11.8037 -1.0695 -1.0695 -0.2647 -0.2647 0.0858 0.0858 8.3963 8.3963 9.5955 9.5955 10.4123 10.4123 11.7907 11.7907 k = 0.4265 0.2462 0.4443 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5334 -20.5334 -20.5255 -20.5255 -11.8015 -11.8015 -1.0469 -1.0469 -0.3004 -0.3004 0.0772 0.0772 8.4572 8.4572 9.5409 9.5409 10.3831 10.3831 11.8563 11.8563 k = 0.4228 0.2441 0.4563 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7081 -20.7081 -20.5333 -20.5333 -20.5257 -20.5257 -11.7994 -11.7994 -1.0238 -1.0238 -0.3360 -0.3360 0.0685 0.0685 8.5121 8.5121 9.4907 9.4907 10.3584 10.3584 11.9233 11.9233 k = 0.4191 0.2420 0.4683 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5332 -20.5332 -20.5259 -20.5259 -11.7973 -11.7973 -1.0002 -1.0002 -0.3713 -0.3713 0.0599 0.0599 8.5590 8.5590 9.4460 9.4460 10.3388 10.3388 11.9911 11.9911 k = 0.4154 0.2399 0.4803 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5331 -20.5331 -20.5261 -20.5261 -11.7953 -11.7953 -0.9762 -0.9762 -0.4059 -0.4059 0.0514 0.0514 8.5959 8.5959 9.4076 9.4076 10.3252 10.3252 12.0596 12.0596 k = 0.4118 0.2377 0.4923 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7082 -20.7082 -20.5330 -20.5330 -20.5263 -20.5263 -11.7934 -11.7934 -0.9521 -0.9521 -0.4396 -0.4396 0.0429 0.0429 8.6215 8.6215 9.3759 9.3759 10.3184 10.3184 12.1281 12.1281 k = 0.4081 0.2356 0.5043 ( 3041 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5329 -20.5329 -20.5265 -20.5265 -11.7915 -11.7915 -0.9281 -0.9281 -0.4720 -0.4720 0.0347 0.0347 8.6350 8.6350 9.3506 9.3506 10.3191 10.3191 12.1963 12.1963 k = 0.4044 0.2335 0.5163 ( 3045 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5328 -20.5328 -20.5267 -20.5267 -11.7897 -11.7897 -0.9046 -0.9046 -0.5027 -0.5027 0.0266 0.0266 8.6366 8.6366 9.3307 9.3307 10.3274 10.3274 12.2637 12.2637 k = 0.4007 0.2314 0.5283 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5327 -20.5327 -20.5269 -20.5269 -11.7881 -11.7881 -0.8821 -0.8821 -0.5310 -0.5310 0.0187 0.0187 8.6278 8.6278 9.3142 9.3142 10.3433 10.3433 12.3299 12.3299 k = 0.3971 0.2292 0.5403 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5327 -20.5327 -20.5270 -20.5270 -11.7865 -11.7865 -0.8614 -0.8614 -0.5562 -0.5562 0.0112 0.0112 8.6104 8.6104 9.2994 9.2994 10.3660 10.3660 12.3943 12.3943 k = 0.3934 0.2271 0.5523 ( 3046 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5326 -20.5326 -20.5272 -20.5272 -11.7852 -11.7852 -0.8435 -0.8435 -0.5770 -0.5770 0.0039 0.0039 8.5867 8.5867 9.2845 9.2845 10.3942 10.3942 12.4566 12.4566 k = 0.3897 0.2250 0.5643 ( 3042 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5325 -20.5325 -20.5273 -20.5273 -11.7840 -11.7840 -0.8301 -0.8301 -0.5919 -0.5919 -0.0031 -0.0031 8.5585 8.5585 9.2684 9.2684 10.4265 10.4265 12.5163 12.5163 k = 0.3860 0.2229 0.5764 ( 3038 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5274 -20.5274 -11.7830 -11.7830 -0.8228 -0.8228 -0.5992 -0.5992 -0.0096 -0.0096 8.5275 8.5275 9.2507 9.2507 10.4608 10.4608 12.5730 12.5730 k = 0.3824 0.2208 0.5884 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5275 -20.5275 -11.7822 -11.7822 -0.8223 -0.8223 -0.5980 -0.5980 -0.0158 -0.0158 8.4950 8.4950 9.2313 9.2313 10.4953 10.4953 12.6264 12.6264 k = 0.3787 0.2186 0.6004 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5324 -20.5324 -20.5275 -20.5275 -11.7817 -11.7817 -0.8282 -0.8282 -0.5888 -0.5888 -0.0215 -0.0215 8.4617 8.4617 9.2102 9.2102 10.5280 10.5280 12.6763 12.6763 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.8387 -0.8387 -0.5734 -0.5734 -0.0268 -0.0268 8.4285 8.4285 9.1880 9.1880 10.5576 10.5576 12.7224 12.7224 k = 0.6188-0.0830 0.4082 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7810 -11.7810 -0.8592 -0.8592 -0.5426 -0.5426 -0.0351 -0.0351 8.3726 8.3726 9.1471 9.1471 10.6042 10.6042 12.7991 12.7991 k = 0.6125-0.0938 0.4082 ( 3040 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7809 -11.7809 -0.8791 -0.8791 -0.5112 -0.5112 -0.0431 -0.0431 8.3172 8.3172 9.1022 9.1022 10.6507 10.6507 12.8787 12.8787 k = 0.6062-0.1046 0.4082 ( 3048 PWs) bands (ev): -48.6658 -48.6658 -20.7085 -20.7085 -20.5323 -20.5323 -20.5277 -20.5277 -11.7809 -11.7809 -0.8981 -0.8981 -0.4795 -0.4795 -0.0507 -0.0507 8.2626 8.2626 9.0542 9.0542 10.6967 10.6967 12.9610 12.9610 k = 0.6000-0.1155 0.4082 ( 3048 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5277 -20.5277 -11.7811 -11.7811 -0.9163 -0.9163 -0.4477 -0.4477 -0.0579 -0.0579 8.2089 8.2089 9.0044 9.0044 10.7421 10.7421 13.0461 13.0461 k = 0.5938-0.1263 0.4082 ( 3044 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5323 -20.5323 -20.5276 -20.5276 -11.7813 -11.7813 -0.9335 -0.9335 -0.4163 -0.4163 -0.0646 -0.0646 8.1564 8.1564 8.9536 8.9536 10.7866 10.7866 13.1338 13.1338 k = 0.5875-0.1371 0.4082 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7084 -20.7084 -20.5322 -20.5322 -20.5275 -20.5275 -11.7816 -11.7816 -0.9499 -0.9499 -0.3854 -0.3854 -0.0709 -0.0709 8.1051 8.1051 8.9029 8.9029 10.8299 10.8299 13.2241 13.2241 k = 0.5813-0.1479 0.4082 ( 3036 PWs) bands (ev): -48.6658 -48.6658 -20.7083 -20.7083 -20.5322 -20.5322 -20.5275 -20.5275 -11.7820 -11.7820 -0.9652 -0.9652 -0.3553 -0.3553 -0.0767 -0.0767 8.0553 8.0553 8.8531 8.8531 10.8718 10.8718 13.3169 13.3169 k = 0.5750-0.1588 0.4082 ( 3028 PWs) bands (ev): -48.6657 -48.6657 -20.7083 -20.7083 -20.5322 -20.5322 -20.5274 -20.5274 -11.7824 -11.7824 -0.9795 -0.9795 -0.3264 -0.3264 -0.0819 -0.0819 8.0073 8.0073 8.8050 8.8050 10.9120 10.9120 13.4120 13.4120 k = 0.5687-0.1696 0.4082 ( 3032 PWs) bands (ev): -48.6657 -48.6657 -20.7083 -20.7083 -20.5323 -20.5323 -20.5273 -20.5273 -11.7828 -11.7828 -0.9927 -0.9927 -0.2988 -0.2988 -0.0866 -0.0866 7.9613 7.9613 8.7594 8.7594 10.9503 10.9503 13.5093 13.5093 k = 0.5625-0.1804 0.4082 ( 3034 PWs) bands (ev): -48.6657 -48.6657 -20.7083 -20.7083 -20.5323 -20.5323 -20.5273 -20.5273 -11.7833 -11.7833 -1.0049 -1.0049 -0.2730 -0.2730 -0.0905 -0.0905 7.9176 7.9176 8.7166 8.7166 10.9863 10.9863 13.6086 13.6086 k = 0.5563-0.1912 0.4082 ( 3030 PWs) bands (ev): -48.6657 -48.6657 -20.7083 -20.7083 -20.5323 -20.5323 -20.5272 -20.5272 -11.7838 -11.7838 -1.0159 -1.0159 -0.2492 -0.2492 -0.0936 -0.0936 7.8765 7.8765 8.6772 8.6772 11.0198 11.0198 13.7097 13.7097 k = 0.5500-0.2021 0.4082 ( 3022 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5323 -20.5323 -20.5271 -20.5271 -11.7842 -11.7842 -1.0259 -1.0259 -0.2279 -0.2279 -0.0958 -0.0958 7.8385 7.8385 8.6414 8.6414 11.0506 11.0506 13.8123 13.8123 k = 0.5437-0.2129 0.4082 ( 3030 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5270 -20.5270 -11.7846 -11.7846 -1.0347 -1.0347 -0.2092 -0.2092 -0.0969 -0.0969 7.8038 7.8038 8.6096 8.6096 11.0784 11.0784 13.9158 13.9158 k = 0.5375-0.2237 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5270 -20.5270 -11.7850 -11.7850 -1.0424 -1.0424 -0.1937 -0.1937 -0.0969 -0.0969 7.7729 7.7729 8.5818 8.5818 11.1030 11.1030 14.0196 14.0196 k = 0.5312-0.2345 0.4082 ( 3022 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5269 -20.5269 -11.7854 -11.7854 -1.0489 -1.0489 -0.1814 -0.1814 -0.0957 -0.0957 7.7460 7.7460 8.5582 8.5582 11.1243 11.1243 14.1225 14.1225 k = 0.5250-0.2454 0.4082 ( 3024 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5268 -20.5268 -11.7857 -11.7857 -1.0542 -1.0542 -0.1723 -0.1723 -0.0935 -0.0935 7.7236 7.7236 8.5388 8.5388 11.1419 11.1419 14.2227 14.2227 k = 0.5188-0.2562 0.4082 ( 3024 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5324 -20.5324 -20.5268 -20.5268 -11.7859 -11.7859 -1.0584 -1.0584 -0.1661 -0.1661 -0.0908 -0.0908 7.7059 7.7059 8.5237 8.5237 11.1558 11.1558 14.3163 14.3163 k = 0.5125-0.2670 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7861 -11.7861 -1.0614 -1.0614 -0.1622 -0.1622 -0.0882 -0.0882 7.6930 7.6930 8.5129 8.5129 11.1658 11.1658 14.3963 14.3963 k = 0.5062-0.2778 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7862 -11.7862 -1.0632 -1.0632 -0.1601 -0.1601 -0.0864 -0.0864 7.6852 7.6852 8.5064 8.5064 11.1718 11.1718 14.4488 14.4488 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -48.6657 -48.6657 -20.7082 -20.7082 -20.5325 -20.5325 -20.5268 -20.5268 -11.7863 -11.7863 -1.0638 -1.0638 -0.1595 -0.1595 -0.0857 -0.0857 7.6826 7.6826 8.5043 8.5043 11.1738 11.1738 14.4649 14.4649 Writing output data file NaCl.save init_run : 0.21s CPU 0.48s WALL ( 1 calls) electrons : 50.32s CPU 52.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 50.32s CPU 51.99s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 365 calls) cegterg : 45.65s CPU 46.39s WALL ( 412 calls) Called by sum_band: Called by *egterg: h_psi : 31.07s CPU 32.19s WALL ( 6327 calls) s_psi : 0.53s CPU 0.55s WALL ( 6327 calls) g_psi : 0.05s CPU 0.07s WALL ( 5550 calls) cdiaghg : 14.69s CPU 14.47s WALL ( 5915 calls) cegterg:over : 1.11s CPU 1.12s WALL ( 5550 calls) cegterg:upda : 0.93s CPU 0.92s WALL ( 5550 calls) cegterg:last : 0.50s CPU 0.55s WALL ( 1141 calls) cdiaghg:chol : 0.81s CPU 0.77s WALL ( 5915 calls) cdiaghg:inve : 0.30s CPU 0.25s WALL ( 5915 calls) cdiaghg:para : 0.88s CPU 0.97s WALL ( 11830 calls) Called by h_psi: h_psi:vloc : 29.80s CPU 30.86s WALL ( 6327 calls) h_psi:vnl : 1.24s CPU 1.30s WALL ( 6327 calls) add_vuspsi : 0.62s CPU 0.66s WALL ( 6327 calls) General routines calbec : 0.60s CPU 0.62s WALL ( 6327 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.24s CPU 29.25s WALL ( 305428 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.11s WALL ( 730 calls) Parallel routines fft_scatter : 8.32s CPU 8.94s WALL ( 305451 calls) PWSCF : 0m58.22s CPU 1m17.71s WALL This run was terminated on: 17: 6:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=