Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:54 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: ./H2S.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 25 21 6 504 378 61 Max 26 22 7 507 387 63 Sum 925 757 223 18197 13803 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.7462 a.u. unit-cell volume = 328.6597 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.746172 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 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 0.0454546), 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 0.3454546), 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 0.3556035 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 0.5431035), 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 0.2068966 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 0.0193966 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 0.2340426 0.2340425), wk = 0.0027397 k( 189) = ( 0.2446809 0.2446809 0.2446809), 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 0.4191177 0.5404412), wk = 0.0027397 k( 226) = ( 0.5441177 0.4117647 0.5441177), 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 0.3012821 0.6987180), 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 0.6538462), 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 0.4038462 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 0.4487180 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 0.4816177 0.5367647), wk = 0.0027397 k( 316) = ( 0.4779412 0.4779412 0.5441177), 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 0.4558824 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 0.4191177 0.6617647), wk = 0.0027397 k( 333) = ( 0.4154412 0.4154412 0.6691177), 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: 18197 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13803 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 106, 16) NL pseudopotentials 0.03 Mb ( 53, 38) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 505) G-vector shells 0.00 Mb ( 182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 106, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 38, 2, 16) The potential is recalculated from file : ./H2S.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.4 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.8 secs Computing kpt #: 20 total cpu time spent up to now is 2.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.3 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.7 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.1 secs Computing kpt #: 34 total cpu time spent up to now is 4.2 secs Computing kpt #: 35 total cpu time spent up to now is 4.3 secs Computing kpt #: 36 total cpu time spent up to now is 4.4 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.7 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.2 secs Computing kpt #: 45 total cpu time spent up to now is 5.3 secs Computing kpt #: 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Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.2 secs Computing kpt #: 80 total cpu time spent up to now is 8.3 secs Computing kpt #: 81 total cpu time spent up to now is 8.3 secs Computing kpt #: 82 total cpu time spent up to now is 8.4 secs Computing kpt #: 83 total cpu time spent up to now is 8.5 secs Computing kpt #: 84 total cpu time spent up to now is 8.5 secs Computing kpt #: 85 total cpu time spent up to now is 8.6 secs Computing kpt #: 86 total cpu time spent up to now is 8.6 secs Computing kpt #: 87 total cpu time spent up to now is 8.7 secs Computing kpt #: 88 total cpu time spent up to now is 8.7 secs Computing kpt #: 89 total cpu time spent up to now is 8.8 secs Computing kpt #: 90 total cpu time spent up to now is 8.8 secs Computing kpt #: 91 total cpu time spent up to now is 8.9 secs Computing kpt #: 92 total cpu time spent up to now is 9.0 secs Computing kpt #: 93 total cpu time spent up to now is 9.0 secs Computing kpt #: 94 total cpu time spent up to now is 9.1 secs Computing kpt #: 95 total cpu time spent up to now is 9.1 secs Computing kpt #: 96 total cpu time spent up to now is 9.2 secs Computing kpt #: 97 total cpu time spent up to now is 9.2 secs Computing kpt #: 98 total cpu time spent up to now is 9.3 secs Computing kpt #: 99 total cpu time spent up to now is 9.4 secs Computing kpt #: 100 total cpu time spent up to now is 9.4 secs Computing kpt #: 101 total cpu time spent up to now is 9.5 secs Computing kpt #: 102 total cpu time spent up to now is 9.6 secs Computing kpt #: 103 total cpu time spent up to now is 9.6 secs Computing kpt #: 104 total cpu time spent up to now is 9.7 secs Computing kpt #: 105 total cpu time spent up to now is 9.8 secs Computing kpt #: 106 total cpu time spent up to now is 9.9 secs Computing kpt #: 107 total cpu time spent up to now is 10.0 secs Computing kpt #: 108 total cpu time spent up to now is 10.1 secs Computing kpt #: 109 total cpu time 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secs Computing kpt #: 125 total cpu time spent up to now is 11.3 secs Computing kpt #: 126 total cpu time spent up to now is 11.4 secs Computing kpt #: 127 total cpu time spent up to now is 11.5 secs Computing kpt #: 128 total cpu time spent up to now is 11.5 secs Computing kpt #: 129 total cpu time spent up to now is 11.6 secs Computing kpt #: 130 total cpu time spent up to now is 11.7 secs Computing kpt #: 131 total cpu time spent up to now is 11.8 secs Computing kpt #: 132 total cpu time spent up to now is 11.9 secs Computing kpt #: 133 total cpu time spent up to now is 12.0 secs Computing kpt #: 134 total cpu time spent up to now is 12.1 secs Computing kpt #: 135 total cpu time spent up to now is 12.2 secs Computing kpt #: 136 total cpu time spent up to now is 12.3 secs Computing kpt #: 137 total cpu time spent up to now is 12.4 secs Computing kpt #: 138 total cpu time spent up to now is 12.4 secs Computing kpt #: 139 total cpu time spent up to now is 12.5 secs Computing kpt #: 140 total cpu time spent up to now is 12.6 secs Computing kpt #: 141 total cpu time spent up to now is 12.7 secs Computing kpt #: 142 total cpu time spent up to now is 12.8 secs Computing kpt #: 143 total cpu time spent up to now is 12.9 secs Computing kpt #: 144 total cpu time spent up to now is 12.9 secs Computing kpt #: 145 total cpu time spent up to now is 13.0 secs Computing kpt #: 146 total cpu time spent up to now is 13.1 secs Computing kpt #: 147 total cpu time spent up to now is 13.2 secs Computing kpt #: 148 total cpu time spent up to now is 13.3 secs Computing kpt #: 149 total cpu time spent up to now is 13.4 secs Computing kpt #: 150 total cpu time spent up to now is 13.5 secs Computing kpt #: 151 total cpu time spent up to now is 13.5 secs Computing kpt #: 152 total cpu time spent up to now is 13.6 secs Computing kpt #: 153 total cpu time spent up to now is 13.7 secs Computing kpt #: 154 total cpu time spent up to now is 13.8 secs Computing kpt #: 155 total cpu time spent up 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Computing kpt #: 171 total cpu time spent up to now is 15.4 secs Computing kpt #: 172 total cpu time spent up to now is 15.5 secs Computing kpt #: 173 total cpu time spent up to now is 15.6 secs Computing kpt #: 174 total cpu time spent up to now is 15.7 secs Computing kpt #: 175 total cpu time spent up to now is 15.8 secs Computing kpt #: 176 total cpu time spent up to now is 15.9 secs Computing kpt #: 177 total cpu time spent up to now is 15.9 secs Computing kpt #: 178 total cpu time spent up to now is 16.0 secs Computing kpt #: 179 total cpu time spent up to now is 16.1 secs Computing kpt #: 180 total cpu time spent up to now is 16.2 secs Computing kpt #: 181 total cpu time spent up to now is 16.3 secs Computing kpt #: 182 total cpu time spent up to now is 16.4 secs Computing kpt #: 183 total cpu time spent up to now is 16.5 secs Computing kpt #: 184 total cpu time spent up to now is 16.5 secs Computing kpt #: 185 total cpu time spent up to now is 16.6 secs Computing kpt #: 186 total cpu time spent up to now is 16.7 secs Computing kpt #: 187 total cpu time spent up to now is 16.8 secs Computing kpt #: 188 total cpu time spent up to now is 16.9 secs Computing kpt #: 189 total cpu time spent up to now is 17.0 secs Computing kpt #: 190 total cpu time spent up to now is 17.1 secs Computing kpt #: 191 total cpu time spent up to now is 17.1 secs Computing kpt #: 192 total cpu time spent up to now is 17.2 secs Computing kpt #: 193 total cpu time spent up to now is 17.3 secs Computing kpt #: 194 total cpu time spent up to now is 17.4 secs Computing kpt #: 195 total cpu time spent up to now is 17.5 secs Computing kpt #: 196 total cpu time spent up to now is 17.6 secs Computing kpt #: 197 total cpu time spent up to now is 17.7 secs Computing kpt #: 198 total cpu time spent up to now is 17.8 secs Computing kpt #: 199 total cpu time spent up to now is 17.8 secs Computing kpt #: 200 total cpu time spent up to now is 17.9 secs Computing kpt #: 201 total cpu time spent up 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Computing kpt #: 217 total cpu time spent up to now is 19.1 secs Computing kpt #: 218 total cpu time spent up to now is 19.2 secs Computing kpt #: 219 total cpu time spent up to now is 19.2 secs Computing kpt #: 220 total cpu time spent up to now is 19.3 secs Computing kpt #: 221 total cpu time spent up to now is 19.4 secs Computing kpt #: 222 total cpu time spent up to now is 19.4 secs Computing kpt #: 223 total cpu time spent up to now is 19.5 secs Computing kpt #: 224 total cpu time spent up to now is 19.6 secs Computing kpt #: 225 total cpu time spent up to now is 19.6 secs Computing kpt #: 226 total cpu time spent up to now is 19.7 secs Computing kpt #: 227 total cpu time spent up to now is 19.8 secs Computing kpt #: 228 total cpu time spent up to now is 19.9 secs Computing kpt #: 229 total cpu time spent up to now is 19.9 secs Computing kpt #: 230 total cpu time spent up to now is 20.0 secs Computing kpt #: 231 total cpu time spent up to now is 20.0 secs Computing kpt #: 232 total cpu time spent up to now is 20.1 secs Computing kpt #: 233 total cpu time spent up to now is 20.2 secs Computing kpt #: 234 total cpu time spent up to now is 20.2 secs Computing kpt #: 235 total cpu time spent up to now is 20.3 secs Computing kpt #: 236 total cpu time spent up to now is 20.4 secs Computing kpt #: 237 total cpu time spent up to now is 20.4 secs Computing kpt #: 238 total cpu time spent up to now is 20.5 secs Computing kpt #: 239 total cpu time spent up to now is 20.6 secs Computing kpt #: 240 total cpu time spent up to now is 20.7 secs Computing kpt #: 241 total cpu time spent up to now is 20.7 secs Computing kpt #: 242 total cpu time spent up to now is 20.8 secs Computing kpt #: 243 total cpu time spent up to now is 20.9 secs Computing kpt #: 244 total cpu time spent up to now is 21.0 secs Computing kpt #: 245 total cpu time spent up to now is 21.1 secs Computing kpt #: 246 total cpu time spent up to now is 21.2 secs Computing kpt #: 247 total cpu time spent up to now is 21.2 secs Computing kpt #: 248 total cpu time spent up to now is 21.3 secs Computing kpt #: 249 total cpu time spent up to now is 21.4 secs Computing kpt #: 250 total cpu time spent up to now is 21.5 secs Computing kpt #: 251 total cpu time spent up to now is 21.6 secs Computing kpt #: 252 total cpu time spent up to now is 21.7 secs Computing kpt #: 253 total cpu time spent up to now is 21.7 secs Computing kpt #: 254 total cpu time spent up to now is 21.8 secs Computing kpt #: 255 total cpu time spent up to now is 21.8 secs Computing kpt #: 256 total cpu time spent up to now is 21.9 secs Computing kpt #: 257 total cpu time spent up to now is 22.0 secs Computing kpt #: 258 total cpu time spent up to now is 22.0 secs Computing kpt #: 259 total cpu time spent up to now is 22.1 secs Computing kpt #: 260 total cpu time spent up to now is 22.1 secs Computing kpt #: 261 total cpu time spent up to now is 22.2 secs Computing kpt #: 262 total cpu time spent up to now is 22.3 secs 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total cpu time spent up to now is 23.1 secs Computing kpt #: 279 total cpu time spent up to now is 23.2 secs Computing kpt #: 280 total cpu time spent up to now is 23.3 secs Computing kpt #: 281 total cpu time spent up to now is 23.3 secs Computing kpt #: 282 total cpu time spent up to now is 23.4 secs Computing kpt #: 283 total cpu time spent up to now is 23.4 secs Computing kpt #: 284 total cpu time spent up to now is 23.5 secs Computing kpt #: 285 total cpu time spent up to now is 23.6 secs Computing kpt #: 286 total cpu time spent up to now is 23.6 secs Computing kpt #: 287 total cpu time spent up to now is 23.7 secs Computing kpt #: 288 total cpu time spent up to now is 23.8 secs Computing kpt #: 289 total cpu time spent up to now is 23.8 secs Computing kpt #: 290 total cpu time spent up to now is 23.9 secs Computing kpt #: 291 total cpu time spent up to now is 24.0 secs Computing kpt #: 292 total cpu time spent up to now is 24.0 secs Computing kpt #: 293 total cpu time spent up to now is 24.1 secs Computing kpt #: 294 total cpu time spent up to now is 24.2 secs Computing kpt #: 295 total cpu time spent up to now is 24.2 secs Computing kpt #: 296 total cpu time spent up to now is 24.3 secs Computing kpt #: 297 total cpu time spent up to now is 24.3 secs Computing kpt #: 298 total cpu time spent up to now is 24.4 secs Computing kpt #: 299 total cpu time spent up to now is 24.5 secs Computing kpt #: 300 total cpu time spent up to now is 24.5 secs Computing kpt #: 301 total cpu time spent up to now is 24.6 secs Computing kpt #: 302 total cpu time spent up to now is 24.7 secs Computing kpt #: 303 total cpu time spent up to now is 24.8 secs Computing kpt #: 304 total cpu time spent up to now is 24.8 secs Computing kpt #: 305 total cpu time spent up to now is 24.9 secs Computing kpt #: 306 total cpu time spent up to now is 25.0 secs Computing kpt #: 307 total cpu time spent up to now is 25.0 secs Computing kpt #: 308 total cpu time spent up to now is 25.1 secs Computing kpt #: 309 total cpu time spent up to now is 25.1 secs Computing kpt #: 310 total cpu time spent up to now is 25.2 secs Computing kpt #: 311 total cpu time spent up to now is 25.3 secs Computing kpt #: 312 total cpu time spent up to now is 25.4 secs Computing kpt #: 313 total cpu time spent up to now is 25.4 secs Computing kpt #: 314 total cpu time spent up to now is 25.5 secs Computing kpt #: 315 total cpu time spent up to now is 25.6 secs Computing kpt #: 316 total cpu time spent up to now is 25.6 secs Computing kpt #: 317 total cpu time spent up to now is 25.7 secs Computing kpt #: 318 total cpu time spent up to now is 25.8 secs Computing kpt #: 319 total cpu time spent up to now is 25.8 secs Computing kpt #: 320 total cpu time spent up to now is 25.9 secs Computing kpt #: 321 total cpu time spent up to now is 26.0 secs Computing kpt #: 322 total cpu time spent up to now is 26.0 secs Computing kpt #: 323 total cpu time spent up to now is 26.1 secs Computing kpt #: 324 total cpu time spent up to now is 26.2 secs Computing kpt #: 325 total cpu time spent up to now is 26.2 secs Computing kpt #: 326 total cpu time spent up to now is 26.3 secs Computing kpt #: 327 total cpu time spent up to now is 26.4 secs Computing kpt #: 328 total cpu time spent up to now is 26.4 secs Computing kpt #: 329 total cpu time spent up to now is 26.5 secs Computing kpt #: 330 total cpu time spent up to now is 26.6 secs Computing kpt #: 331 total cpu time spent up to now is 26.6 secs Computing kpt #: 332 total cpu time spent up to now is 26.7 secs Computing kpt #: 333 total cpu time spent up to now is 26.8 secs Computing kpt #: 334 total cpu time spent up to now is 26.9 secs Computing kpt #: 335 total cpu time spent up to now is 26.9 secs Computing kpt #: 336 total cpu time spent up to now is 27.0 secs Computing kpt #: 337 total cpu time spent up to now is 27.1 secs Computing kpt #: 338 total cpu time spent up to now is 27.2 secs Computing kpt #: 339 total cpu time spent up to now is 27.2 secs Computing kpt #: 340 total cpu time spent up to now is 27.3 secs Computing kpt #: 341 total cpu time spent up to now is 27.4 secs Computing kpt #: 342 total cpu time spent up to now is 27.5 secs Computing kpt #: 343 total cpu time spent up to now is 27.6 secs Computing kpt #: 344 total cpu time spent up to now is 27.7 secs Computing kpt #: 345 total cpu time spent up to now is 27.8 secs Computing kpt #: 346 total cpu time spent up to now is 27.9 secs Computing kpt #: 347 total cpu time spent up to now is 27.9 secs Computing kpt #: 348 total cpu time spent up to now is 28.0 secs Computing kpt #: 349 total cpu time spent up to now is 28.1 secs Computing kpt #: 350 total cpu time spent up to now is 28.2 secs Computing kpt #: 351 total cpu time spent up to now is 28.3 secs Computing kpt #: 352 total cpu time spent up to now is 28.4 secs Computing kpt #: 353 total cpu time spent up to now is 28.5 secs Computing kpt #: 354 total cpu time spent up to now is 28.6 secs Computing kpt #: 355 total cpu time spent up to now is 28.7 secs Computing kpt #: 356 total cpu time spent up to now is 28.8 secs Computing kpt #: 357 total cpu time spent up to now is 28.9 secs Computing kpt #: 358 total cpu time spent up to now is 29.0 secs Computing kpt #: 359 total cpu time spent up to now is 29.1 secs Computing kpt #: 360 total cpu time spent up to now is 29.2 secs Computing kpt #: 361 total cpu time spent up to now is 29.3 secs Computing kpt #: 362 total cpu time spent up to now is 29.4 secs Computing kpt #: 363 total cpu time spent up to now is 29.5 secs Computing kpt #: 364 total cpu time spent up to now is 29.6 secs Computing kpt #: 365 total cpu time spent up to now is 29.8 secs ethr = 1.25E-07, avg # of iterations = 20.1 total cpu time spent up to now is 29.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1759 PWs) bands (ev): -12.1621 -12.1621 -1.1707 -1.1707 -0.6358 -0.6358 -0.5408 -0.5408 -0.5408 -0.5408 0.5284 0.5284 8.3481 8.3481 8.3484 8.3486 k = 0.0091-0.0052 0.0074 ( 1775 PWs) bands (ev): -12.1616 -12.1616 -1.1879 -1.1879 -0.6307 -0.6307 -0.5416 -0.5416 -0.5292 -0.5292 0.5267 0.5267 8.3500 8.3500 8.3504 8.3521 k = 0.0182-0.0105 0.0148 ( 1775 PWs) bands (ev): -12.1599 -12.1599 -1.2342 -1.2342 -0.6229 -0.6229 -0.5439 -0.5439 -0.4917 -0.4917 0.5215 0.5215 8.3556 8.3556 8.3561 8.3561 k = 0.0273-0.0157 0.0223 ( 1771 PWs) bands (ev): -12.1571 -12.1571 -1.3001 -1.3001 -0.6200 -0.6200 -0.5477 -0.5477 -0.4304 -0.4304 0.5130 0.5130 8.3652 8.3656 8.3853 8.3854 k = 0.0364-0.0210 0.0297 ( 1763 PWs) bands (ev): -12.1533 -12.1533 -1.3776 -1.3776 -0.6218 -0.6218 -0.5529 -0.5529 -0.3535 -0.3535 0.5010 0.5010 8.3781 8.3781 8.3788 8.3788 k = 0.0455-0.0262 0.0371 ( 1763 PWs) bands (ev): -12.1483 -12.1483 -1.4617 -1.4617 -0.6265 -0.6265 -0.5597 -0.5597 -0.2676 -0.2676 0.4857 0.4857 8.3950 8.3951 8.3958 8.4507 k = 0.0545-0.0315 0.0445 ( 1763 PWs) bands (ev): -12.1423 -12.1423 -1.5497 -1.5497 -0.6335 -0.6335 -0.5678 -0.5678 -0.1761 -0.1761 0.4673 0.4673 8.4155 8.4155 8.4165 8.4165 k = 0.0636-0.0367 0.0520 ( 1763 PWs) bands (ev): -12.1352 -12.1352 -1.6400 -1.6400 -0.6422 -0.6422 -0.5774 -0.5774 -0.0812 -0.0812 0.4459 0.4459 8.4397 8.4397 8.4408 8.4408 k = 0.0727-0.0420 0.0594 ( 1747 PWs) bands (ev): -12.1270 -12.1270 -1.7316 -1.7316 -0.6525 -0.6525 -0.5883 -0.5883 0.0159 0.0159 0.4217 0.4217 8.4674 8.4674 8.4688 8.4688 k = 0.0818-0.0472 0.0668 ( 1747 PWs) bands (ev): -12.1178 -12.1178 -1.8237 -1.8237 -0.6642 -0.6642 -0.6005 -0.6005 0.1146 0.1146 0.3948 0.3948 8.4988 8.4988 8.5004 8.5004 k = 0.0909-0.0525 0.0742 ( 1748 PWs) bands (ev): -12.1076 -12.1076 -1.9161 -1.9161 -0.6772 -0.6772 -0.6139 -0.6139 0.2143 0.2143 0.3653 0.3653 8.5337 8.5337 8.5355 8.5355 k = 0.1000-0.0577 0.0816 ( 1744 PWs) bands (ev): -12.0964 -12.0964 -2.0083 -2.0083 -0.6914 -0.6914 -0.6285 -0.6285 0.3147 0.3147 0.3335 0.3335 8.5720 8.5720 8.5741 8.5741 k = 0.1091-0.0630 0.0891 ( 1744 PWs) bands (ev): -12.0842 -12.0842 -2.1002 -2.1002 -0.7068 -0.7068 -0.6441 -0.6441 0.2996 0.2996 0.4155 0.4155 8.6138 8.6138 8.6162 8.6162 k = 0.1182-0.0682 0.0965 ( 1740 PWs) bands (ev): -12.0711 -12.0711 -2.1916 -2.1916 -0.7232 -0.7232 -0.6609 -0.6609 0.2638 0.2638 0.5166 0.5166 8.6589 8.6589 8.6616 8.6616 k = 0.1273-0.0735 0.1039 ( 1740 PWs) bands (ev): -12.0570 -12.0570 -2.2822 -2.2822 -0.7405 -0.7405 -0.6785 -0.6785 0.2263 0.2263 0.6176 0.6176 8.7073 8.7073 8.7104 8.7104 k = 0.1364-0.0787 0.1113 ( 1748 PWs) bands (ev): -12.0421 -12.0421 -2.3722 -2.3722 -0.7588 -0.7588 -0.6971 -0.6971 0.1873 0.1873 0.7185 0.7185 8.7590 8.7590 8.7624 8.7624 k = 0.1455-0.0840 0.1188 ( 1748 PWs) bands (ev): -12.0263 -12.0263 -2.4612 -2.4612 -0.7778 -0.7778 -0.7165 -0.7165 0.1470 0.1470 0.8192 0.8192 8.8139 8.8139 8.8176 8.8176 k = 0.1545-0.0892 0.1262 ( 1748 PWs) bands (ev): -12.0098 -12.0098 -2.5493 -2.5493 -0.7976 -0.7976 -0.7366 -0.7366 0.1056 0.1056 0.9196 0.9196 8.8719 8.8719 8.8760 8.8760 k = 0.1636-0.0945 0.1336 ( 1736 PWs) bands (ev): -11.9924 -11.9924 -2.6362 -2.6362 -0.8180 -0.8180 -0.7573 -0.7573 0.0634 0.0634 1.0196 1.0196 8.9329 8.9329 8.9374 8.9374 k = 0.1727-0.0997 0.1410 ( 1748 PWs) bands (ev): -11.9743 -11.9743 -2.7221 -2.7221 -0.8390 -0.8390 -0.7786 -0.7786 0.0203 0.0203 1.1189 1.1189 8.8374 8.8374 8.9970 8.9970 k = 0.1818-0.1050 0.1485 ( 1748 PWs) bands (ev): -11.9556 -11.9556 -2.8068 -2.8068 -0.8605 -0.8605 -0.8004 -0.8004 -0.0232 -0.0232 1.2176 1.2176 8.6665 8.6665 9.0640 9.0640 k = 0.1909-0.1102 0.1559 ( 1748 PWs) bands (ev): -11.9362 -11.9362 -2.8902 -2.8902 -0.8824 -0.8824 -0.8225 -0.8225 -0.0670 -0.0670 1.3156 1.3156 8.4988 8.4988 9.1338 9.1338 k = 0.2000-0.1155 0.1633 ( 1736 PWs) bands (ev): -11.9162 -11.9162 -2.9722 -2.9722 -0.9046 -0.9046 -0.8450 -0.8450 -0.1110 -0.1110 1.4127 1.4127 8.3344 8.3344 9.2065 9.2065 k = 0.2091-0.1207 0.1707 ( 1736 PWs) bands (ev): -11.8957 -11.8957 -3.0529 -3.0529 -0.9270 -0.9270 -0.8677 -0.8677 -0.1551 -0.1551 1.5089 1.5089 8.1734 8.1734 9.2820 9.2820 k = 0.2182-0.1260 0.1781 ( 1736 PWs) bands (ev): -11.8747 -11.8747 -3.1321 -3.1321 -0.9496 -0.9496 -0.8906 -0.8906 -0.1990 -0.1990 1.6041 1.6041 8.0160 8.0160 9.3602 9.3602 k = 0.2273-0.1312 0.1856 ( 1736 PWs) bands (ev): -11.8532 -11.8532 -3.2098 -3.2098 -0.9722 -0.9722 -0.9135 -0.9135 -0.2427 -0.2427 1.6982 1.6982 7.8624 7.8624 9.4410 9.4410 k = 0.2364-0.1365 0.1930 ( 1736 PWs) bands (ev): -11.8315 -11.8315 -3.2859 -3.2859 -0.9949 -0.9949 -0.9365 -0.9365 -0.2860 -0.2860 1.7910 1.7910 7.7126 7.7126 9.5244 9.5244 k = 0.2455-0.1417 0.2004 ( 1716 PWs) bands (ev): -11.8094 -11.8094 -3.3603 -3.3603 -1.0175 -1.0175 -0.9593 -0.9593 -0.3287 -0.3287 1.8826 1.8826 7.5668 7.5668 9.6104 9.6104 k = 0.2545-0.1470 0.2078 ( 1716 PWs) bands (ev): -11.7870 -11.7870 -3.4330 -3.4330 -1.0399 -1.0399 -0.9820 -0.9820 -0.3709 -0.3709 1.9727 1.9727 7.4250 7.4250 9.6989 9.6990 k = 0.2636-0.1522 0.2153 ( 1720 PWs) bands (ev): -11.7646 -11.7646 -3.5040 -3.5040 -1.0621 -1.0621 -1.0045 -1.0045 -0.4123 -0.4123 2.0614 2.0614 7.2874 7.2874 9.7899 9.7900 k = 0.2727-0.1575 0.2227 ( 1724 PWs) bands (ev): -11.7420 -11.7420 -3.5731 -3.5731 -1.0841 -1.0841 -1.0267 -1.0267 -0.4529 -0.4529 2.1484 2.1484 7.1540 7.1540 9.8833 9.8835 k = 0.2818-0.1627 0.2301 ( 1728 PWs) bands (ev): -11.7194 -11.7194 -3.6404 -3.6404 -1.1057 -1.1057 -1.0486 -1.0486 -0.4925 -0.4925 2.2338 2.2338 7.0249 7.0249 9.9791 9.9791 k = 0.2909-0.1680 0.2375 ( 1728 PWs) bands (ev): -11.6969 -11.6969 -3.7056 -3.7056 -1.1269 -1.1269 -1.0700 -1.0700 -0.5311 -0.5311 2.3173 2.3173 6.9001 6.9001 10.0772 10.0772 k = 0.3000-0.1732 0.2449 ( 1728 PWs) bands (ev): -11.6745 -11.6745 -3.7688 -3.7688 -1.1476 -1.1476 -1.0910 -1.0910 -0.5686 -0.5686 2.3989 2.3989 6.7798 6.7798 10.1775 10.1775 k = 0.3091-0.1785 0.2524 ( 1720 PWs) bands (ev): -11.6523 -11.6523 -3.8299 -3.8299 -1.1678 -1.1678 -1.1114 -1.1114 -0.6048 -0.6048 2.4786 2.4786 6.6640 6.6640 10.2802 10.2802 k = 0.3182-0.1837 0.2598 ( 1728 PWs) bands (ev): -11.6305 -11.6305 -3.8888 -3.8888 -1.1874 -1.1874 -1.1312 -1.1312 -0.6398 -0.6398 2.5560 2.5560 6.5526 6.5526 10.3850 10.3850 k = 0.3273-0.1890 0.2672 ( 1728 PWs) bands (ev): -11.6089 -11.6089 -3.9455 -3.9455 -1.2064 -1.2064 -1.1504 -1.1504 -0.6735 -0.6735 2.6312 2.6312 6.4459 6.4459 10.4920 10.4920 k = 0.3364-0.1942 0.2746 ( 1728 PWs) bands (ev): -11.5879 -11.5879 -3.9998 -3.9998 -1.2247 -1.2247 -1.1689 -1.1689 -0.7058 -0.7058 2.7041 2.7041 6.3438 6.3438 10.6011 10.6011 k = 0.3455-0.1994 0.2821 ( 1728 PWs) bands (ev): -11.5673 -11.5673 -4.0517 -4.0517 -1.2423 -1.2423 -1.1867 -1.1867 -0.7366 -0.7366 2.7744 2.7744 6.2464 6.2464 10.7123 10.7123 k = 0.3545-0.2047 0.2895 ( 1724 PWs) bands (ev): -11.5474 -11.5474 -4.1011 -4.1011 -1.2591 -1.2591 -1.2037 -1.2037 -0.7659 -0.7659 2.8422 2.8422 6.1538 6.1538 10.8255 10.8255 k = 0.3636-0.2099 0.2969 ( 1732 PWs) bands (ev): -11.5282 -11.5282 -4.1480 -4.1480 -1.2751 -1.2751 -1.2198 -1.2198 -0.7938 -0.7938 2.9071 2.9071 6.0660 6.0660 10.9406 10.9406 k = 0.3727-0.2152 0.3043 ( 1728 PWs) bands (ev): -11.5098 -11.5098 -4.1922 -4.1922 -1.2902 -1.2902 -1.2351 -1.2351 -0.8199 -0.8199 2.9691 2.9691 5.9831 5.9831 11.0576 11.0576 k = 0.3818-0.2204 0.3118 ( 1728 PWs) bands (ev): -11.4923 -11.4923 -4.2338 -4.2338 -1.3044 -1.3044 -1.2495 -1.2495 -0.8444 -0.8444 3.0281 3.0281 5.9052 5.9052 11.1764 11.1764 k = 0.3909-0.2257 0.3192 ( 1736 PWs) bands (ev): -11.4756 -11.4756 -4.2726 -4.2726 -1.3178 -1.3178 -1.2630 -1.2630 -0.8674 -0.8674 3.0838 3.0838 5.8323 5.8323 11.2969 11.2969 k = 0.4000-0.2309 0.3266 ( 1736 PWs) bands (ev): -11.4600 -11.4600 -4.3086 -4.3086 -1.3301 -1.3301 -1.2755 -1.2755 -0.8885 -0.8885 3.1361 3.1361 5.7645 5.7645 11.4189 11.4189 k = 0.4091-0.2362 0.3340 ( 1728 PWs) bands (ev): -11.4455 -11.4455 -4.3417 -4.3417 -1.3415 -1.3415 -1.2870 -1.2870 -0.9079 -0.9079 3.1849 3.1849 5.7020 5.7020 11.5422 11.5422 k = 0.4182-0.2414 0.3414 ( 1728 PWs) bands (ev): -11.4322 -11.4322 -4.3718 -4.3718 -1.3519 -1.3519 -1.2974 -1.2974 -0.9255 -0.9255 3.2298 3.2298 5.6448 5.6448 11.6666 11.6666 k = 0.4273-0.2467 0.3489 ( 1728 PWs) bands (ev): -11.4200 -11.4200 -4.3989 -4.3989 -1.3612 -1.3612 -1.3069 -1.3069 -0.9413 -0.9413 3.2708 3.2708 5.5931 5.5931 11.7918 11.7918 k = 0.4364-0.2519 0.3563 ( 1732 PWs) bands (ev): -11.4092 -11.4092 -4.4231 -4.4231 -1.3695 -1.3695 -1.3153 -1.3153 -0.9554 -0.9554 3.3077 3.3077 5.5470 5.5470 11.9171 11.9171 k = 0.4455-0.2572 0.3637 ( 1732 PWs) bands (ev): -11.3996 -11.3996 -4.4440 -4.4440 -1.3768 -1.3768 -1.3226 -1.3226 -0.9677 -0.9677 3.3402 3.3402 5.5066 5.5066 12.0419 12.0419 k = 0.4545-0.2624 0.3711 ( 1732 PWs) bands (ev): -11.3915 -11.3915 -4.4618 -4.4618 -1.3829 -1.3829 -1.3288 -1.3288 -0.9780 -0.9780 3.3681 3.3681 5.4721 5.4721 12.1646 12.1646 k = 0.4636-0.2677 0.3786 ( 1732 PWs) bands (ev): -11.3848 -11.3848 -4.4764 -4.4764 -1.3879 -1.3879 -1.3339 -1.3339 -0.9865 -0.9865 3.3912 3.3912 5.4436 5.4436 12.2832 12.2832 k = 0.4727-0.2729 0.3860 ( 1732 PWs) bands (ev): -11.3795 -11.3795 -4.4879 -4.4879 -1.3919 -1.3919 -1.3378 -1.3378 -0.9931 -0.9931 3.4094 3.4094 5.4213 5.4213 12.3936 12.3936 k = 0.4818-0.2782 0.3934 ( 1724 PWs) bands (ev): -11.3757 -11.3757 -4.4960 -4.4960 -1.3947 -1.3947 -1.3407 -1.3407 -0.9978 -0.9978 3.4226 3.4226 5.4053 5.4053 12.4888 12.4888 k = 0.4909-0.2834 0.4008 ( 1724 PWs) bands (ev): -11.3734 -11.3734 -4.5009 -4.5009 -1.3964 -1.3964 -1.3424 -1.3424 -1.0007 -1.0007 3.4305 3.4305 5.3957 5.3957 12.5567 12.5567 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5026 -4.5026 -1.3970 -1.3970 -1.3429 -1.3429 -1.0016 -1.0016 3.4332 3.4332 5.3925 5.3925 12.5821 12.5821 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5026 -4.5026 -1.3970 -1.3970 -1.3429 -1.3429 -1.0016 -1.0016 3.4332 3.4332 5.3925 5.3925 12.5820 12.5821 k = 0.5000-0.2784 0.4155 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5014 -4.5014 -1.4141 -1.4141 -1.3550 -1.3550 -0.9719 -0.9719 3.4310 3.4310 5.3954 5.3954 12.5659 12.5660 k = 0.5000-0.2681 0.4228 ( 1724 PWs) bands (ev): -11.3726 -11.3726 -4.4980 -4.4980 -1.4727 -1.4727 -1.3660 -1.3660 -0.9005 -0.9005 3.4246 3.4246 5.4043 5.4043 12.5029 12.5029 k = 0.5000-0.2577 0.4301 ( 1724 PWs) bands (ev): -11.3726 -11.3726 -4.4923 -4.4923 -1.5553 -1.5553 -1.3712 -1.3712 -0.8099 -0.8099 3.4138 3.4138 5.4191 5.4191 12.4030 12.4030 k = 0.5000-0.2474 0.4374 ( 1728 PWs) bands (ev): -11.3725 -11.3725 -4.4844 -4.4844 -1.6466 -1.6466 -1.3752 -1.3752 -0.7104 -0.7104 3.3988 3.3988 5.4397 5.4397 12.2791 12.2791 k = 0.5000-0.2371 0.4447 ( 1724 PWs) bands (ev): -11.3724 -11.3724 -4.4742 -4.4742 -1.7413 -1.7413 -1.3794 -1.3794 -0.6062 -0.6062 3.3795 3.3795 5.4660 5.4660 12.1394 12.1394 k = 0.5000-0.2268 0.4520 ( 1724 PWs) bands (ev): -11.3722 -11.3722 -4.4618 -4.4618 -1.8372 -1.8372 -1.3841 -1.3841 -0.4992 -0.4992 3.3561 3.3561 5.4980 5.4980 11.9891 11.9891 k = 0.5000-0.2165 0.4593 ( 1728 PWs) bands (ev): -11.3721 -11.3721 -4.4470 -4.4470 -1.9332 -1.9332 -1.3893 -1.3893 -0.3903 -0.3903 3.3284 3.3284 5.5354 5.5354 11.8317 11.8317 k = 0.5000-0.2062 0.4666 ( 1720 PWs) bands (ev): -11.3719 -11.3719 -4.4300 -4.4300 -2.0286 -2.0286 -1.3951 -1.3951 -0.2800 -0.2800 3.2966 3.2966 5.5781 5.5781 11.6697 11.6697 k = 0.5000-0.1959 0.4739 ( 1728 PWs) bands (ev): -11.3718 -11.3718 -4.4108 -4.4108 -2.1232 -2.1232 -1.4013 -1.4013 -0.1689 -0.1689 3.2605 3.2605 5.6259 5.6259 11.5048 11.5048 k = 0.5000-0.1856 0.4811 ( 1724 PWs) bands (ev): -11.3716 -11.3716 -4.3893 -4.3893 -2.2168 -2.2168 -1.4079 -1.4079 -0.0570 -0.0570 3.2206 3.2206 5.6785 5.6785 11.3384 11.3384 k = 0.5000-0.1753 0.4884 ( 1720 PWs) bands (ev): -11.3714 -11.3714 -4.3656 -4.3656 -2.3092 -2.3092 -1.4148 -1.4148 0.0555 0.0555 3.1766 3.1766 5.7358 5.7358 11.1715 11.1715 k = 0.5000-0.1650 0.4957 ( 1720 PWs) bands (ev): -11.3712 -11.3712 -4.3396 -4.3396 -2.4002 -2.4002 -1.4219 -1.4219 0.1682 0.1682 3.1287 3.1287 5.7973 5.7973 11.0051 11.0051 k = 0.5000-0.1546 0.5030 ( 1722 PWs) bands (ev): -11.3710 -11.3710 -4.3114 -4.3114 -2.4898 -2.4898 -1.4292 -1.4292 0.2811 0.2811 3.0769 3.0769 5.8628 5.8628 10.8400 10.8400 k = 0.5000-0.1443 0.5103 ( 1722 PWs) bands (ev): -11.3708 -11.3708 -4.2810 -4.2810 -2.5779 -2.5779 -1.4366 -1.4366 0.3940 0.3940 3.0213 3.0213 5.9318 5.9318 10.6768 10.6768 k = 0.5000-0.1340 0.5176 ( 1722 PWs) bands (ev): -11.3705 -11.3705 -4.2484 -4.2484 -2.6644 -2.6644 -1.4438 -1.4438 0.5069 0.5069 2.9620 2.9620 6.0038 6.0038 10.5165 10.5165 k = 0.5000-0.1237 0.5249 ( 1728 PWs) bands (ev): -11.3703 -11.3703 -4.2136 -4.2136 -2.7494 -2.7494 -1.4510 -1.4510 0.6194 0.6194 2.8992 2.8992 6.0784 6.0784 10.3597 10.3597 k = 0.5000-0.1134 0.5322 ( 1728 PWs) bands (ev): -11.3701 -11.3701 -4.1765 -4.1765 -2.8326 -2.8326 -1.4580 -1.4580 0.7316 0.7316 2.8328 2.8328 6.1548 6.1548 10.2072 10.2072 k = 0.5000-0.1031 0.5395 ( 1728 PWs) bands (ev): -11.3699 -11.3699 -4.1373 -4.1373 -2.9140 -2.9140 -1.4646 -1.4646 0.8433 0.8433 2.7630 2.7630 6.2323 6.2323 10.0600 10.0600 k = 0.5000-0.0928 0.5468 ( 1730 PWs) bands (ev): -11.3698 -11.3698 -4.0959 -4.0959 -2.9938 -2.9938 -1.4709 -1.4709 0.9543 0.9543 2.6899 2.6899 6.3099 6.3099 9.9190 9.9190 k = 0.5000-0.0825 0.5541 ( 1736 PWs) bands (ev): -11.3696 -11.3696 -4.0523 -4.0523 -3.0717 -3.0717 -1.4767 -1.4767 1.0646 1.0646 2.6136 2.6136 6.3866 6.3866 9.7855 9.7855 k = 0.5000-0.0722 0.5613 ( 1736 PWs) bands (ev): -11.3694 -11.3694 -4.0066 -4.0066 -3.1478 -3.1478 -1.4820 -1.4820 1.1740 1.1740 2.5343 2.5343 6.4612 6.4612 9.6608 9.6608 k = 0.5000-0.0619 0.5686 ( 1740 PWs) bands (ev): -11.3693 -11.3693 -3.9587 -3.9587 -3.2220 -3.2220 -1.4867 -1.4867 1.2823 1.2823 2.4520 2.4520 6.5320 6.5320 9.5464 9.5464 k = 0.5000-0.0515 0.5759 ( 1732 PWs) bands (ev): -11.3692 -11.3692 -3.9088 -3.9088 -3.2943 -3.2943 -1.4908 -1.4908 1.3895 1.3895 2.3670 2.3670 6.5973 6.5973 9.4442 9.4442 k = 0.5000-0.0412 0.5832 ( 1732 PWs) bands (ev): -11.3691 -11.3691 -3.8567 -3.8567 -3.3647 -3.3647 -1.4942 -1.4942 1.4953 1.4953 2.2793 2.2793 6.6550 6.6550 9.3562 9.3562 k = 0.5000-0.0309 0.5905 ( 1730 PWs) bands (ev): -11.3690 -11.3690 -3.8025 -3.8025 -3.4330 -3.4330 -1.4969 -1.4969 1.5995 1.5995 2.1890 2.1890 6.7031 6.7031 9.2845 9.2845 k = 0.5000-0.0206 0.5978 ( 1738 PWs) bands (ev): -11.3689 -11.3689 -3.7464 -3.7464 -3.4994 -3.4994 -1.4988 -1.4988 1.7021 1.7021 2.0965 2.0965 6.7393 6.7393 9.2314 9.2314 k = 0.5000-0.0103 0.6051 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6885 -3.6885 -3.5634 -3.5634 -1.5000 -1.5000 1.8023 1.8023 2.0023 2.0023 6.7620 6.7620 9.1987 9.1987 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6386 -3.6386 -3.6153 -3.6153 -1.5004 -1.5004 1.8844 1.8844 1.9221 1.9221 6.7697 6.7697 9.1877 9.1877 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6386 -3.6386 -3.6153 -3.6153 -1.5004 -1.5004 1.8844 1.8844 1.9221 1.9221 6.7697 6.7697 9.1877 9.1877 k = 0.4938 0.0108 0.6124 ( 1744 PWs) bands (ev): -11.3690 -11.3690 -3.6705 -3.6705 -3.5822 -3.5822 -1.4993 -1.4993 1.8310 1.8310 1.9738 1.9738 6.7667 6.7667 9.1941 9.1941 k = 0.4875 0.0217 0.6124 ( 1738 PWs) bands (ev): -11.3695 -11.3695 -3.7097 -3.7097 -3.5395 -3.5395 -1.4961 -1.4961 1.7607 1.7607 2.0389 2.0389 6.7582 6.7582 9.2135 9.2135 k = 0.4813 0.0325 0.6124 ( 1734 PWs) bands (ev): -11.3702 -11.3702 -3.7474 -3.7474 -3.4965 -3.4965 -1.4904 -1.4904 1.6882 1.6882 2.1029 2.1029 6.7444 6.7444 9.2456 9.2456 k = 0.4750 0.0433 0.6124 ( 1739 PWs) bands (ev): -11.3712 -11.3712 -3.7830 -3.7830 -3.4539 -3.4539 -1.4824 -1.4824 1.6142 1.6142 2.1650 2.1650 6.7261 6.7261 9.2897 9.2897 k = 0.4688 0.0541 0.6124 ( 1735 PWs) bands (ev): -11.3724 -11.3724 -3.8167 -3.8167 -3.4121 -3.4121 -1.4718 -1.4718 1.5394 1.5394 2.2249 2.2249 6.7041 6.7041 9.3450 9.3450 k = 0.4625 0.0650 0.6124 ( 1735 PWs) bands (ev): -11.3736 -11.3736 -3.8482 -3.8482 -3.3715 -3.3715 -1.4588 -1.4588 1.4643 1.4643 2.2823 2.2823 6.6793 6.6793 9.4109 9.4109 k = 0.4562 0.0758 0.6124 ( 1734 PWs) bands (ev): -11.3750 -11.3750 -3.8776 -3.8776 -3.3324 -3.3324 -1.4432 -1.4432 1.3892 1.3892 2.3369 2.3369 6.6525 6.6525 9.4862 9.4862 k = 0.4500 0.0866 0.6124 ( 1728 PWs) bands (ev): -11.3764 -11.3764 -3.9049 -3.9049 -3.2953 -3.2953 -1.4253 -1.4253 1.3147 1.3147 2.3887 2.3887 6.6247 6.6247 9.5701 9.5701 k = 0.4437 0.0974 0.6124 ( 1731 PWs) bands (ev): -11.3779 -11.3779 -3.9300 -3.9300 -3.2603 -3.2603 -1.4053 -1.4053 1.2414 1.2414 2.4372 2.4372 6.5966 6.5966 9.6617 9.6617 k = 0.4375 0.1083 0.6124 ( 1731 PWs) bands (ev): -11.3794 -11.3794 -3.9530 -3.9530 -3.2278 -3.2278 -1.3834 -1.3834 1.1700 1.1700 2.4823 2.4823 6.5689 6.5689 9.7600 9.7600 k = 0.4313 0.1191 0.6124 ( 1727 PWs) bands (ev): -11.3808 -11.3808 -3.9738 -3.9738 -3.1980 -3.1980 -1.3601 -1.3601 1.1011 1.1011 2.5239 2.5239 6.5423 6.5423 9.8643 9.8643 k = 0.4250 0.1299 0.6124 ( 1726 PWs) bands (ev): -11.3821 -11.3821 -3.9925 -3.9925 -3.1710 -3.1710 -1.3359 -1.3359 1.0357 1.0357 2.5617 2.5617 6.5172 6.5172 9.9737 9.9737 k = 0.4188 0.1407 0.6124 ( 1726 PWs) bands (ev): -11.3834 -11.3834 -4.0090 -4.0090 -3.1470 -3.1470 -1.3115 -1.3115 0.9745 0.9745 2.5955 2.5955 6.4942 6.4942 10.0873 10.0873 k = 0.4125 0.1516 0.6124 ( 1722 PWs) bands (ev): -11.3845 -11.3845 -4.0233 -4.0233 -3.1261 -3.1261 -1.2877 -1.2877 0.9186 0.9186 2.6252 2.6252 6.4736 6.4736 10.2041 10.2041 k = 0.4062 0.1624 0.6124 ( 1722 PWs) bands (ev): -11.3855 -11.3855 -4.0354 -4.0354 -3.1084 -3.1084 -1.2653 -1.2653 0.8688 0.8688 2.6506 2.6506 6.4558 6.4558 10.3229 10.3229 k = 0.4000 0.1732 0.6124 ( 1726 PWs) bands (ev): -11.3864 -11.3864 -4.0453 -4.0453 -3.0938 -3.0938 -1.2453 -1.2453 0.8263 0.8263 2.6715 2.6715 6.4408 6.4408 10.4419 10.4419 k = 0.3937 0.1840 0.6124 ( 1728 PWs) bands (ev): -11.3870 -11.3870 -4.0530 -4.0530 -3.0825 -3.0825 -1.2286 -1.2286 0.7920 0.7920 2.6879 2.6879 6.4290 6.4290 10.5581 10.5581 k = 0.3875 0.1949 0.6124 ( 1732 PWs) bands (ev): -11.3875 -11.3875 -4.0585 -4.0585 -3.0745 -3.0745 -1.2159 -1.2159 0.7667 0.7667 2.6997 2.6997 6.4205 6.4205 10.6653 10.6653 k = 0.3812 0.2057 0.6124 ( 1732 PWs) bands (ev): -11.3878 -11.3878 -4.0619 -4.0619 -3.0696 -3.0696 -1.2080 -1.2080 0.7513 0.7513 2.7068 2.7068 6.4153 6.4153 10.7497 10.7497 k = 0.3750 0.2165 0.6124 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.3750 0.2165 0.6124 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.3685 0.2128 0.6018 ( 1730 PWs) bands (ev): -11.3916 -11.3916 -4.0169 -4.0169 -3.1375 -3.1375 -1.1894 -1.1894 0.8221 0.8221 2.6439 2.6439 6.5021 6.5021 10.6967 10.6967 k = 0.3621 0.2090 0.5913 ( 1730 PWs) bands (ev): -11.3959 -11.3959 -3.9687 -3.9687 -3.2032 -3.2032 -1.1731 -1.1731 0.8951 0.8951 2.5772 2.5772 6.5905 6.5905 10.6122 10.6122 k = 0.3556 0.2053 0.5807 ( 1730 PWs) bands (ev): -11.4008 -11.4008 -3.9184 -3.9184 -3.2652 -3.2652 -1.1563 -1.1563 0.9649 0.9649 2.5093 2.5093 6.6781 6.6781 10.5312 10.5312 k = 0.3491 0.2016 0.5701 ( 1732 PWs) bands (ev): -11.4064 -11.4064 -3.8659 -3.8659 -3.3233 -3.3233 -1.1391 -1.1391 1.0316 1.0316 2.4405 2.4405 6.7643 6.7643 10.4536 10.4536 k = 0.3427 0.1978 0.5596 ( 1732 PWs) bands (ev): -11.4126 -11.4126 -3.8113 -3.8113 -3.3773 -3.3773 -1.1216 -1.1216 1.0950 1.0950 2.3709 2.3709 6.8483 6.8483 10.3796 10.3796 k = 0.3362 0.1941 0.5490 ( 1732 PWs) bands (ev): -11.4196 -11.4196 -3.7547 -3.7547 -3.4272 -3.4272 -1.1037 -1.1037 1.1550 1.1550 2.3006 2.3006 6.9296 6.9296 10.3092 10.3092 k = 0.3297 0.1904 0.5385 ( 1738 PWs) bands (ev): -11.4272 -11.4272 -3.6961 -3.6961 -3.4728 -3.4728 -1.0856 -1.0856 1.2117 1.2117 2.2298 2.2298 7.0077 7.0077 10.2426 10.2426 k = 0.3233 0.1866 0.5279 ( 1728 PWs) bands (ev): -11.4357 -11.4357 -3.6359 -3.6359 -3.5137 -3.5137 -1.0674 -1.0674 1.2649 1.2649 2.1587 2.1587 7.0822 7.0822 10.1799 10.1799 k = 0.3168 0.1829 0.5173 ( 1732 PWs) bands (ev): -11.4449 -11.4449 -3.5775 -3.5775 -3.5466 -3.5466 -1.0489 -1.0489 1.3145 1.3145 2.0874 2.0874 7.1527 7.1527 10.1211 10.1211 k = 0.3103 0.1792 0.5068 ( 1732 PWs) bands (ev): -11.4549 -11.4549 -3.5868 -3.5868 -3.5055 -3.5055 -1.0304 -1.0304 1.3604 1.3604 2.0162 2.0162 7.2192 7.2192 10.0663 10.0663 k = 0.3039 0.1754 0.4962 ( 1728 PWs) bands (ev): -11.4657 -11.4657 -3.6143 -3.6143 -3.4398 -3.4398 -1.0118 -1.0118 1.4026 1.4026 1.9451 1.9451 7.2817 7.2817 10.0156 10.0156 k = 0.2974 0.1717 0.4857 ( 1728 PWs) bands (ev): -11.4774 -11.4774 -3.6380 -3.6380 -3.3717 -3.3717 -0.9932 -0.9932 1.4409 1.4409 1.8742 1.8742 7.3402 7.3402 9.9691 9.9691 k = 0.2909 0.1680 0.4751 ( 1736 PWs) bands (ev): -11.4898 -11.4898 -3.6574 -3.6574 -3.3015 -3.3015 -0.9747 -0.9747 1.4751 1.4751 1.8038 1.8038 7.3953 7.3953 9.9268 9.9268 k = 0.2845 0.1642 0.4646 ( 1738 PWs) bands (ev): -11.5031 -11.5031 -3.6724 -3.6724 -3.2296 -3.2296 -0.9563 -0.9563 1.5052 1.5052 1.7340 1.7340 7.4471 7.4471 9.8888 9.8888 k = 0.2780 0.1605 0.4540 ( 1730 PWs) bands (ev): -11.5171 -11.5171 -3.6829 -3.6829 -3.1559 -3.1559 -0.9380 -0.9380 1.5307 1.5307 1.6654 1.6654 7.4964 7.4964 9.8551 9.8551 k = 0.2716 0.1568 0.4434 ( 1730 PWs) bands (ev): -11.5319 -11.5319 -3.6890 -3.6890 -3.0805 -3.0805 -0.9199 -0.9199 1.5489 1.5489 1.6005 1.6005 7.5435 7.5435 9.8259 9.8259 k = 0.2651 0.1530 0.4329 ( 1730 PWs) bands (ev): -11.5474 -11.5474 -3.6906 -3.6906 -3.0036 -3.0036 -0.9021 -0.9021 1.5211 1.5211 1.5782 1.5782 7.5891 7.5891 9.8011 9.8011 k = 0.2586 0.1493 0.4223 ( 1742 PWs) bands (ev): -11.5637 -11.5637 -3.6877 -3.6877 -2.9252 -2.9252 -0.8845 -0.8845 1.4571 1.4571 1.5886 1.5886 7.6338 7.6338 9.7809 9.7809 k = 0.2522 0.1456 0.4118 ( 1742 PWs) bands (ev): -11.5806 -11.5806 -3.6805 -3.6805 -2.8454 -2.8454 -0.8672 -0.8672 1.3918 1.3918 1.5971 1.5971 7.6782 7.6782 9.7652 9.7652 k = 0.2457 0.1418 0.4012 ( 1742 PWs) bands (ev): -11.5982 -11.5982 -3.6688 -3.6688 -2.7641 -2.7641 -0.8503 -0.8503 1.3272 1.3272 1.6015 1.6015 7.7227 7.7227 9.7541 9.7541 k = 0.2392 0.1381 0.3907 ( 1734 PWs) bands (ev): -11.6163 -11.6163 -3.6528 -3.6528 -2.6816 -2.6816 -0.8338 -0.8338 1.2637 1.2637 1.6017 1.6017 7.7677 7.7677 9.7476 9.7476 k = 0.2328 0.1344 0.3801 ( 1734 PWs) bands (ev): -11.6350 -11.6350 -3.6326 -3.6326 -2.5980 -2.5980 -0.8177 -0.8177 1.2014 1.2014 1.5975 1.5975 7.8138 7.8138 9.7458 9.7458 k = 0.2263 0.1307 0.3695 ( 1736 PWs) bands (ev): -11.6542 -11.6542 -3.6082 -3.6082 -2.5133 -2.5133 -0.8020 -0.8020 1.1404 1.1404 1.5888 1.5888 7.8612 7.8612 9.7486 9.7486 k = 0.2198 0.1269 0.3590 ( 1728 PWs) bands (ev): -11.6738 -11.6738 -3.5796 -3.5796 -2.4277 -2.4277 -0.7869 -0.7869 1.0809 1.0809 1.5758 1.5758 7.9101 7.9101 9.7561 9.7561 k = 0.2134 0.1232 0.3484 ( 1730 PWs) bands (ev): -11.6938 -11.6938 -3.5470 -3.5470 -2.3412 -2.3412 -0.7722 -0.7722 1.0229 1.0229 1.5583 1.5583 7.9606 7.9606 9.7353 9.7353 k = 0.2069 0.1195 0.3379 ( 1738 PWs) bands (ev): -11.7141 -11.7141 -3.5104 -3.5104 -2.2541 -2.2541 -0.7581 -0.7581 0.9666 0.9666 1.5365 1.5365 8.0128 8.0128 9.6550 9.6550 k = 0.2004 0.1157 0.3273 ( 1738 PWs) bands (ev): -11.7346 -11.7346 -3.4699 -3.4699 -2.1665 -2.1665 -0.7445 -0.7445 0.9121 0.9121 1.5103 1.5103 8.0666 8.0666 9.5769 9.5769 k = 0.1940 0.1120 0.3167 ( 1734 PWs) bands (ev): -11.7553 -11.7553 -3.4256 -3.4256 -2.0785 -2.0785 -0.7315 -0.7315 0.8594 0.8594 1.4800 1.4800 8.1218 8.1218 9.5009 9.5009 k = 0.1875 0.1083 0.3062 ( 1738 PWs) bands (ev): -11.7761 -11.7761 -3.3777 -3.3777 -1.9903 -1.9903 -0.7190 -0.7190 0.8087 0.8087 1.4454 1.4454 8.1781 8.1781 9.4271 9.4271 k = 0.1810 0.1045 0.2956 ( 1734 PWs) bands (ev): -11.7970 -11.7970 -3.3262 -3.3262 -1.9022 -1.9022 -0.7071 -0.7071 0.7602 0.7602 1.4068 1.4068 8.2351 8.2351 9.3556 9.3556 k = 0.1746 0.1008 0.2851 ( 1735 PWs) bands (ev): -11.8178 -11.8178 -3.2711 -3.2711 -1.8143 -1.8143 -0.6958 -0.6958 0.7137 0.7137 1.3643 1.3643 8.2922 8.2922 9.2863 9.2863 k = 0.1681 0.0971 0.2745 ( 1735 PWs) bands (ev): -11.8385 -11.8385 -3.2128 -3.2128 -1.7269 -1.7269 -0.6850 -0.6850 0.6696 0.6696 1.3180 1.3180 8.3486 8.3486 9.2193 9.2193 k = 0.1616 0.0933 0.2640 ( 1735 PWs) bands (ev): -11.8591 -11.8591 -3.1512 -3.1512 -1.6403 -1.6403 -0.6749 -0.6749 0.6280 0.6280 1.2679 1.2679 8.4035 8.4035 9.1547 9.1547 k = 0.1552 0.0896 0.2534 ( 1735 PWs) bands (ev): -11.8794 -11.8794 -3.0864 -3.0864 -1.5548 -1.5548 -0.6653 -0.6653 0.5889 0.5889 1.2142 1.2142 8.4557 8.4557 9.0924 9.0924 k = 0.1487 0.0859 0.2428 ( 1741 PWs) bands (ev): -11.8995 -11.8995 -3.0187 -3.0187 -1.4706 -1.4706 -0.6562 -0.6562 0.5526 0.5526 1.1570 1.1570 8.5041 8.5041 9.0325 9.0325 k = 0.1422 0.0821 0.2323 ( 1741 PWs) bands (ev): -11.9192 -11.9192 -2.9480 -2.9480 -1.3882 -1.3882 -0.6477 -0.6477 0.5192 0.5192 1.0964 1.0964 8.5473 8.5473 8.9750 8.9750 k = 0.1358 0.0784 0.2217 ( 1745 PWs) bands (ev): -11.9385 -11.9385 -2.8747 -2.8747 -1.3079 -1.3079 -0.6397 -0.6397 0.4890 0.4890 1.0327 1.0327 8.5841 8.5841 8.9199 8.9199 k = 0.1293 0.0747 0.2112 ( 1747 PWs) bands (ev): -11.9572 -11.9572 -2.7987 -2.7987 -1.2302 -1.2302 -0.6323 -0.6323 0.4621 0.4621 0.9660 0.9660 8.6134 8.6134 8.8673 8.8673 k = 0.1228 0.0709 0.2006 ( 1747 PWs) bands (ev): -11.9755 -11.9755 -2.7202 -2.7202 -1.1556 -1.1556 -0.6253 -0.6253 0.4387 0.4387 0.8963 0.8963 8.6342 8.6342 8.8172 8.8172 k = 0.1164 0.0672 0.1900 ( 1749 PWs) bands (ev): -11.9932 -11.9932 -2.6394 -2.6394 -1.0844 -1.0844 -0.6187 -0.6187 0.4191 0.4191 0.8238 0.8238 8.6461 8.6461 8.7695 8.7695 k = 0.1099 0.0635 0.1795 ( 1745 PWs) bands (ev): -12.0102 -12.0102 -2.5564 -2.5564 -1.0173 -1.0173 -0.6126 -0.6126 0.4035 0.4035 0.7487 0.7487 8.6494 8.6494 8.7243 8.7243 k = 0.1034 0.0597 0.1689 ( 1745 PWs) bands (ev): -12.0265 -12.0265 -2.4714 -2.4714 -0.9546 -0.9546 -0.6069 -0.6069 0.3920 0.3920 0.6712 0.6712 8.6446 8.6446 8.6816 8.6816 k = 0.0970 0.0560 0.1584 ( 1745 PWs) bands (ev): -12.0420 -12.0420 -2.3845 -2.3845 -0.8970 -0.8970 -0.6015 -0.6015 0.3848 0.3848 0.5914 0.5914 8.6328 8.6328 8.6415 8.6415 k = 0.0905 0.0523 0.1478 ( 1753 PWs) bands (ev): -12.0568 -12.0568 -2.2960 -2.2960 -0.8447 -0.8447 -0.5963 -0.5963 0.3817 0.3817 0.5096 0.5096 8.6038 8.6039 8.6152 8.6152 k = 0.0841 0.0485 0.1373 ( 1747 PWs) bands (ev): -12.0708 -12.0708 -2.2059 -2.2059 -0.7980 -0.7980 -0.5914 -0.5914 0.3822 0.3822 0.4266 0.4266 8.5688 8.5688 8.5932 8.5932 k = 0.0776 0.0448 0.1267 ( 1749 PWs) bands (ev): -12.0838 -12.0838 -2.1145 -2.1145 -0.7572 -0.7572 -0.5866 -0.5866 0.3385 0.3385 0.3900 0.3900 8.5363 8.5363 8.5682 8.5682 k = 0.0711 0.0411 0.1161 ( 1749 PWs) bands (ev): -12.0960 -12.0960 -2.0221 -2.0221 -0.7224 -0.7224 -0.5819 -0.5819 0.2521 0.2521 0.3982 0.3982 8.5063 8.5063 8.5414 8.5414 k = 0.0647 0.0373 0.1056 ( 1751 PWs) bands (ev): -12.1072 -12.1072 -1.9289 -1.9289 -0.6933 -0.6933 -0.5770 -0.5770 0.1640 0.1640 0.4101 0.4101 8.4790 8.4790 8.5140 8.5140 k = 0.0582 0.0336 0.0950 ( 1753 PWs) bands (ev): -12.1175 -12.1175 -1.8353 -1.8353 -0.6698 -0.6698 -0.5720 -0.5720 0.0749 0.0749 0.4243 0.4243 8.4542 8.4542 8.4867 8.4867 k = 0.0517 0.0299 0.0845 ( 1753 PWs) bands (ev): -12.1267 -12.1267 -1.7415 -1.7415 -0.6515 -0.6515 -0.5669 -0.5669 -0.0146 -0.0146 0.4402 0.4402 8.4320 8.4320 8.4606 8.4606 k = 0.0453 0.0261 0.0739 ( 1757 PWs) bands (ev): -12.1349 -12.1349 -1.6483 -1.6483 -0.6378 -0.6378 -0.5617 -0.5617 -0.1040 -0.1040 0.4567 0.4567 8.4124 8.4124 8.4362 8.4362 k = 0.0388 0.0224 0.0633 ( 1757 PWs) bands (ev): -12.1421 -12.1421 -1.5562 -1.5562 -0.6279 -0.6279 -0.5566 -0.5566 -0.1924 -0.1924 0.4730 0.4730 8.3954 8.3954 8.4140 8.4140 k = 0.0323 0.0187 0.0528 ( 1763 PWs) bands (ev): -12.1482 -12.1482 -1.4664 -1.4664 -0.6215 -0.6215 -0.5520 -0.5520 -0.2785 -0.2785 0.4883 0.4883 8.3811 8.3811 8.3946 8.3946 k = 0.0259 0.0149 0.0422 ( 1763 PWs) bands (ev): -12.1532 -12.1532 -1.3807 -1.3807 -0.6180 -0.6180 -0.5480 -0.5480 -0.3603 -0.3603 0.5020 0.5020 8.3693 8.3693 8.3783 8.3783 k = 0.0194 0.0112 0.0317 ( 1771 PWs) bands (ev): -12.1571 -12.1571 -1.3020 -1.3020 -0.6178 -0.6178 -0.5449 -0.5449 -0.4340 -0.4340 0.5132 0.5132 8.3601 8.3601 8.3653 8.3653 k = 0.0129 0.0075 0.0211 ( 1783 PWs) bands (ev): -12.1599 -12.1599 -1.2351 -1.2351 -0.6220 -0.6220 -0.5427 -0.5427 -0.4931 -0.4931 0.5215 0.5215 8.3535 8.3535 8.3560 8.3560 k = 0.0065 0.0037 0.0106 ( 1775 PWs) bands (ev): -12.1615 -12.1615 -1.1881 -1.1881 -0.6305 -0.6305 -0.5413 -0.5413 -0.5295 -0.5295 0.5267 0.5267 8.3496 8.3500 8.3503 8.3530 k = 0.0000 0.0000 0.0000 ( 1759 PWs) bands (ev): -12.1621 -12.1621 -1.1707 -1.1707 -0.6358 -0.6358 -0.5408 -0.5408 -0.5408 -0.5408 0.5284 0.5284 8.3481 8.3481 8.3487 8.3488 k = 0.0000 0.0000 0.0000 ( 1759 PWs) bands (ev): -12.1621 -12.1621 -1.1707 -1.1707 -0.6358 -0.6358 -0.5408 -0.5408 -0.5408 -0.5408 0.5284 0.5284 8.3481 8.3481 8.3484 8.3486 k = 0.0106 0.0061 0.0043 ( 1771 PWs) bands (ev): -12.1615 -12.1615 -1.1883 -1.1883 -0.6305 -0.6305 -0.5412 -0.5412 -0.5295 -0.5295 0.5266 0.5266 8.3496 8.3500 8.3501 8.3532 k = 0.0213 0.0123 0.0087 ( 1777 PWs) bands (ev): -12.1598 -12.1598 -1.2360 -1.2360 -0.6216 -0.6216 -0.5422 -0.5422 -0.4931 -0.4931 0.5214 0.5214 8.3542 8.3545 8.3547 8.3685 k = 0.0319 0.0184 0.0130 ( 1762 PWs) bands (ev): -12.1570 -12.1570 -1.3038 -1.3038 -0.6167 -0.6167 -0.5439 -0.5439 -0.4345 -0.4345 0.5132 0.5132 8.3618 8.3621 8.3622 8.3935 k = 0.0426 0.0246 0.0174 ( 1756 PWs) bands (ev): -12.1530 -12.1530 -1.3838 -1.3838 -0.6155 -0.6155 -0.5463 -0.5463 -0.3623 -0.3623 0.5022 0.5022 8.3723 8.3726 8.3727 8.4282 k = 0.0532 0.0307 0.0217 ( 1762 PWs) bands (ev): -12.1480 -12.1480 -1.4710 -1.4710 -0.6166 -0.6166 -0.5493 -0.5493 -0.2837 -0.2837 0.4896 0.4896 8.3857 8.3857 8.3860 8.3860 k = 0.0638 0.0369 0.0261 ( 1762 PWs) bands (ev): -12.1418 -12.1418 -1.5625 -1.5625 -0.6191 -0.6191 -0.5530 -0.5530 -0.2038 -0.2038 0.4769 0.4769 8.4017 8.4019 8.4020 8.5252 k = 0.0745 0.0430 0.0304 ( 1762 PWs) bands (ev): -12.1345 -12.1345 -1.6566 -1.6566 -0.6226 -0.6226 -0.5573 -0.5573 -0.1267 -0.1267 0.4666 0.4666 8.4202 8.4202 8.4204 8.4204 k = 0.0851 0.0491 0.0347 ( 1753 PWs) bands (ev): -12.1262 -12.1262 -1.7524 -1.7524 -0.6269 -0.6269 -0.5621 -0.5621 -0.0573 -0.0573 0.4628 0.4628 8.4409 8.4409 8.4412 8.4412 k = 0.0957 0.0553 0.0391 ( 1750 PWs) bands (ev): -12.1168 -12.1168 -1.8491 -1.8491 -0.6320 -0.6320 -0.5676 -0.5676 -0.0017 -0.0017 0.4708 0.4708 8.4637 8.4637 8.4639 8.4639 k = 0.1064 0.0614 0.0434 ( 1753 PWs) bands (ev): -12.1065 -12.1065 -1.9464 -1.9464 -0.6376 -0.6376 -0.5735 -0.5735 0.0339 0.0339 0.4969 0.4969 8.4881 8.4881 8.4883 8.4883 k = 0.1170 0.0676 0.0478 ( 1753 PWs) bands (ev): -12.0952 -12.0952 -2.0437 -2.0437 -0.6438 -0.6438 -0.5800 -0.5800 0.0468 0.0468 0.5436 0.5436 8.5139 8.5139 8.5140 8.5140 k = 0.1277 0.0737 0.0521 ( 1747 PWs) bands (ev): -12.0829 -12.0829 -2.1410 -2.1410 -0.6505 -0.6505 -0.5869 -0.5869 0.0401 0.0401 0.6081 0.6081 8.5407 8.5407 8.5407 8.5407 k = 0.1383 0.0798 0.0565 ( 1747 PWs) bands (ev): -12.0697 -12.0697 -2.2380 -2.2380 -0.6577 -0.6577 -0.5943 -0.5943 0.0190 0.0190 0.6849 0.6849 8.5679 8.5679 8.5680 8.5680 k = 0.1489 0.0860 0.0608 ( 1747 PWs) bands (ev): -12.0557 -12.0557 -2.3344 -2.3344 -0.6653 -0.6653 -0.6020 -0.6020 -0.0115 -0.0115 0.7696 0.7696 8.5951 8.5951 8.5952 8.5952 k = 0.1596 0.0921 0.0651 ( 1747 PWs) bands (ev): -12.0409 -12.0409 -2.4303 -2.4303 -0.6732 -0.6732 -0.6101 -0.6101 -0.0483 -0.0483 0.8589 0.8589 8.6218 8.6218 8.6219 8.6219 k = 0.1702 0.0983 0.0695 ( 1747 PWs) bands (ev): -12.0253 -12.0253 -2.5253 -2.5253 -0.6814 -0.6814 -0.6185 -0.6185 -0.0891 -0.0891 0.9510 0.9510 8.6474 8.6474 8.6476 8.6476 k = 0.1809 0.1044 0.0738 ( 1754 PWs) bands (ev): -12.0089 -12.0089 -2.6194 -2.6194 -0.6900 -0.6900 -0.6272 -0.6272 -0.1328 -0.1328 1.0445 1.0445 8.6714 8.6714 8.6716 8.6716 k = 0.1915 0.1106 0.0782 ( 1754 PWs) bands (ev): -11.9920 -11.9920 -2.7124 -2.7124 -0.6987 -0.6987 -0.6361 -0.6361 -0.1781 -0.1781 1.1386 1.1386 8.6931 8.6931 8.6933 8.6933 k = 0.2021 0.1167 0.0825 ( 1754 PWs) bands (ev): -11.9744 -11.9744 -2.8042 -2.8042 -0.7076 -0.7076 -0.6451 -0.6451 -0.2245 -0.2245 1.2327 1.2327 8.7122 8.7122 8.7124 8.7124 k = 0.2128 0.1228 0.0869 ( 1754 PWs) bands (ev): -11.9563 -11.9563 -2.8947 -2.8947 -0.7167 -0.7167 -0.6543 -0.6543 -0.2715 -0.2715 1.3264 1.3264 8.7280 8.7280 8.7282 8.7282 k = 0.2234 0.1290 0.0912 ( 1754 PWs) bands (ev): -11.9378 -11.9378 -2.9837 -2.9837 -0.7258 -0.7258 -0.6636 -0.6636 -0.3186 -0.3186 1.4192 1.4192 8.7403 8.7403 8.7404 8.7404 k = 0.2340 0.1351 0.0955 ( 1745 PWs) bands (ev): -11.9189 -11.9189 -3.0710 -3.0710 -0.7350 -0.7350 -0.6730 -0.6730 -0.3653 -0.3653 1.5110 1.5110 8.7488 8.7488 8.7489 8.7489 k = 0.2447 0.1413 0.0999 ( 1745 PWs) bands (ev): -11.8997 -11.8997 -3.1566 -3.1566 -0.7443 -0.7443 -0.6823 -0.6823 -0.4116 -0.4116 1.6013 1.6013 8.7533 8.7533 8.7534 8.7534 k = 0.2553 0.1474 0.1042 ( 1745 PWs) bands (ev): -11.8802 -11.8802 -3.2403 -3.2403 -0.7534 -0.7534 -0.6916 -0.6916 -0.4571 -0.4571 1.6899 1.6899 8.7540 8.7540 8.7540 8.7540 k = 0.2660 0.1536 0.1086 ( 1745 PWs) bands (ev): -11.8606 -11.8606 -3.3219 -3.3219 -0.7626 -0.7626 -0.7008 -0.7008 -0.5016 -0.5016 1.7767 1.7767 8.7509 8.7509 8.7509 8.7509 k = 0.2766 0.1597 0.1129 ( 1742 PWs) bands (ev): -11.8409 -11.8409 -3.4014 -3.4014 -0.7715 -0.7715 -0.7099 -0.7099 -0.5450 -0.5450 1.8613 1.8613 8.7444 8.7444 8.7445 8.7445 k = 0.2872 0.1658 0.1173 ( 1730 PWs) bands (ev): -11.8213 -11.8213 -3.4785 -3.4785 -0.7804 -0.7804 -0.7189 -0.7189 -0.5869 -0.5869 1.9437 1.9437 8.7347 8.7347 8.7349 8.7349 k = 0.2979 0.1720 0.1216 ( 1724 PWs) bands (ev): -11.8017 -11.8017 -3.5530 -3.5530 -0.7890 -0.7890 -0.7276 -0.7276 -0.6274 -0.6274 2.0235 2.0235 8.7225 8.7225 8.7227 8.7227 k = 0.3085 0.1781 0.1259 ( 1730 PWs) bands (ev): -11.7824 -11.7824 -3.6250 -3.6250 -0.7975 -0.7975 -0.7361 -0.7361 -0.6664 -0.6664 2.1004 2.1004 8.7080 8.7080 8.7083 8.7083 k = 0.3191 0.1843 0.1303 ( 1736 PWs) bands (ev): -11.7634 -11.7634 -3.6942 -3.6942 -0.8057 -0.8057 -0.7444 -0.7444 -0.7037 -0.7037 2.1744 2.1744 8.6918 8.6918 8.6922 8.6922 k = 0.3298 0.1904 0.1346 ( 1730 PWs) bands (ev): -11.7448 -11.7448 -3.7604 -3.7604 -0.8136 -0.8136 -0.7524 -0.7524 -0.7391 -0.7391 2.2453 2.2453 8.6744 8.6744 8.6748 8.6748 k = 0.3404 0.1965 0.1390 ( 1730 PWs) bands (ev): -11.7267 -11.7267 -3.8235 -3.8235 -0.8212 -0.8212 -0.7727 -0.7727 -0.7600 -0.7600 2.3128 2.3128 8.6561 8.6561 8.6565 8.6565 k = 0.3511 0.2027 0.1433 ( 1730 PWs) bands (ev): -11.7092 -11.7092 -3.8833 -3.8833 -0.8287 -0.8287 -0.8042 -0.8042 -0.7673 -0.7673 2.3767 2.3767 8.6373 8.6373 8.6379 8.6379 k = 0.3617 0.2088 0.1477 ( 1727 PWs) bands (ev): -11.6923 -11.6923 -3.9397 -3.9397 -0.8382 -0.8382 -0.8312 -0.8312 -0.7742 -0.7742 2.4371 2.4371 8.6185 8.6185 8.6191 8.6191 k = 0.3723 0.2150 0.1520 ( 1727 PWs) bands (ev): -11.6763 -11.6763 -3.9927 -3.9927 -0.8627 -0.8627 -0.8408 -0.8408 -0.7807 -0.7807 2.4935 2.4935 8.6000 8.6000 8.6006 8.6006 k = 0.3830 0.2211 0.1564 ( 1727 PWs) bands (ev): -11.6611 -11.6611 -4.0419 -4.0419 -0.8881 -0.8881 -0.8471 -0.8471 -0.7867 -0.7867 2.5460 2.5460 8.5820 8.5820 8.5827 8.5827 k = 0.3936 0.2273 0.1607 ( 1727 PWs) bands (ev): -11.6469 -11.6469 -4.0874 -4.0874 -0.9115 -0.9115 -0.8527 -0.8527 -0.7923 -0.7923 2.5943 2.5943 8.5649 8.5649 8.5655 8.5655 k = 0.4043 0.2334 0.1650 ( 1730 PWs) bands (ev): -11.6338 -11.6338 -4.1289 -4.1289 -0.9328 -0.9328 -0.8579 -0.8579 -0.7975 -0.7975 2.6384 2.6384 8.5487 8.5487 8.5494 8.5494 k = 0.4149 0.2395 0.1694 ( 1727 PWs) bands (ev): -11.6218 -11.6218 -4.1664 -4.1664 -0.9520 -0.9520 -0.8625 -0.8625 -0.8021 -0.8021 2.6781 2.6781 8.5338 8.5338 8.5346 8.5346 k = 0.4255 0.2457 0.1737 ( 1727 PWs) bands (ev): -11.6110 -11.6110 -4.1997 -4.1997 -0.9689 -0.9689 -0.8666 -0.8666 -0.8062 -0.8062 2.7134 2.7134 8.5203 8.5203 8.5211 8.5211 k = 0.4362 0.2518 0.1781 ( 1724 PWs) bands (ev): -11.6016 -11.6016 -4.2288 -4.2288 -0.9837 -0.9837 -0.8702 -0.8702 -0.8099 -0.8099 2.7441 2.7441 8.5083 8.5083 8.5091 8.5091 k = 0.4468 0.2580 0.1824 ( 1730 PWs) bands (ev): -11.5934 -11.5934 -4.2536 -4.2536 -0.9962 -0.9962 -0.8732 -0.8732 -0.8129 -0.8129 2.7702 2.7702 8.4980 8.4980 8.4988 8.4988 k = 0.4574 0.2641 0.1868 ( 1718 PWs) bands (ev): -11.5867 -11.5867 -4.2740 -4.2740 -1.0063 -1.0063 -0.8757 -0.8757 -0.8155 -0.8155 2.7917 2.7917 8.4895 8.4895 8.4903 8.4903 k = 0.4681 0.2702 0.1911 ( 1718 PWs) bands (ev): -11.5814 -11.5814 -4.2899 -4.2899 -1.0143 -1.0143 -0.8777 -0.8777 -0.8174 -0.8174 2.8084 2.8084 8.4827 8.4827 8.4836 8.4836 k = 0.4787 0.2764 0.1954 ( 1718 PWs) bands (ev): -11.5776 -11.5776 -4.3013 -4.3013 -1.0200 -1.0200 -0.8791 -0.8791 -0.8188 -0.8188 2.8204 2.8204 8.4779 8.4779 8.4787 8.4787 k = 0.4894 0.2825 0.1998 ( 1718 PWs) bands (ev): -11.5753 -11.5753 -4.3081 -4.3081 -1.0235 -1.0235 -0.8799 -0.8799 -0.8197 -0.8197 2.8276 2.8276 8.4749 8.4749 8.4758 8.4758 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4740 8.4748 8.4748 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4740 8.4748 8.4748 k = 0.5037 0.2781 0.2101 ( 1718 PWs) bands (ev): -11.5742 -11.5742 -4.3096 -4.3096 -1.0771 -1.0771 -0.8616 -0.8616 -0.7865 -0.7865 2.8278 2.8278 8.4665 8.4665 8.4772 8.4772 k = 0.5074 0.2674 0.2161 ( 1718 PWs) bands (ev): -11.5733 -11.5733 -4.3072 -4.3072 -1.1714 -1.1714 -0.8556 -0.8556 -0.6993 -0.6993 2.8212 2.8212 8.4438 8.4438 8.4854 8.4854 k = 0.5110 0.2568 0.2221 ( 1725 PWs) bands (ev): -11.5718 -11.5718 -4.3031 -4.3031 -1.2734 -1.2734 -0.8566 -0.8566 -0.5981 -0.5981 2.8104 2.8104 8.4082 8.4082 8.4991 8.4991 k = 0.5147 0.2462 0.2281 ( 1729 PWs) bands (ev): -11.5696 -11.5696 -4.2974 -4.2974 -1.3773 -1.3773 -0.8598 -0.8598 -0.4936 -0.4936 2.7954 2.7954 8.3623 8.3623 8.5183 8.5183 k = 0.5184 0.2356 0.2341 ( 1729 PWs) bands (ev): -11.5669 -11.5669 -4.2901 -4.2901 -1.4816 -1.4816 -0.8644 -0.8644 -0.3882 -0.3882 2.7765 2.7765 8.3087 8.3087 8.5429 8.5429 k = 0.5221 0.2250 0.2401 ( 1729 PWs) bands (ev): -11.5636 -11.5636 -4.2813 -4.2813 -1.5854 -1.5854 -0.8702 -0.8702 -0.2828 -0.2828 2.7539 2.7539 8.2496 8.2496 8.5728 8.5728 k = 0.5257 0.2144 0.2461 ( 1729 PWs) bands (ev): -11.5597 -11.5597 -4.2708 -4.2708 -1.6885 -1.6885 -0.8770 -0.8770 -0.1779 -0.1779 2.7281 2.7281 8.1867 8.1867 8.6081 8.6081 k = 0.5294 0.2038 0.2522 ( 1731 PWs) bands (ev): -11.5553 -11.5553 -4.2589 -4.2589 -1.7906 -1.7906 -0.8848 -0.8848 -0.0741 -0.0741 2.6993 2.6993 8.1213 8.1213 8.6486 8.6486 k = 0.5331 0.1932 0.2582 ( 1729 PWs) bands (ev): -11.5504 -11.5504 -4.2455 -4.2455 -1.8914 -1.8914 -0.8934 -0.8934 0.0283 0.0283 2.6680 2.6680 8.0541 8.0541 8.6942 8.6942 k = 0.5368 0.1825 0.2642 ( 1731 PWs) bands (ev): -11.5450 -11.5450 -4.2306 -4.2306 -1.9909 -1.9909 -0.9030 -0.9030 0.1289 0.1289 2.6346 2.6346 7.9859 7.9859 8.7449 8.7449 k = 0.5404 0.1719 0.2702 ( 1738 PWs) bands (ev): -11.5391 -11.5391 -4.2144 -4.2144 -2.0887 -2.0887 -0.9133 -0.9133 0.2274 0.2274 2.5997 2.5997 7.9171 7.9171 8.8005 8.8005 k = 0.5441 0.1613 0.2762 ( 1738 PWs) bands (ev): -11.5329 -11.5329 -4.1968 -4.1968 -2.1847 -2.1847 -0.9244 -0.9244 0.3233 0.3233 2.5639 2.5639 7.8479 7.8479 8.8609 8.8609 k = 0.5478 0.1507 0.2822 ( 1738 PWs) bands (ev): -11.5262 -11.5262 -4.1780 -4.1780 -2.2788 -2.2788 -0.9361 -0.9361 0.4160 0.4160 2.5278 2.5278 7.7785 7.7785 8.9261 8.9261 k = 0.5515 0.1401 0.2882 ( 1740 PWs) bands (ev): -11.5192 -11.5192 -4.1580 -4.1580 -2.3706 -2.3706 -0.9483 -0.9483 0.5051 0.5051 2.4921 2.4921 7.7090 7.7090 8.9958 8.9958 k = 0.5551 0.1295 0.2942 ( 1734 PWs) bands (ev): -11.5119 -11.5119 -4.1371 -4.1371 -2.4600 -2.4600 -0.9611 -0.9611 0.5898 0.5898 2.4576 2.4576 7.6395 7.6395 9.0698 9.0698 k = 0.5588 0.1189 0.3002 ( 1732 PWs) bands (ev): -11.5043 -11.5043 -4.1153 -4.1153 -2.5468 -2.5468 -0.9743 -0.9743 0.6693 0.6693 2.4252 2.4252 7.5701 7.5701 9.1481 9.1481 k = 0.5625 0.1083 0.3062 ( 1731 PWs) bands (ev): -11.4965 -11.4965 -4.0929 -4.0929 -2.6305 -2.6305 -0.9879 -0.9879 0.7430 0.7430 2.3957 2.3957 7.5007 7.5007 9.2304 9.2304 k = 0.5662 0.0976 0.3122 ( 1735 PWs) bands (ev): -11.4886 -11.4886 -4.0701 -4.0701 -2.7110 -2.7110 -1.0018 -1.0018 0.8097 0.8097 2.3702 2.3702 7.4313 7.4313 9.3165 9.3165 k = 0.5699 0.0870 0.3182 ( 1733 PWs) bands (ev): -11.4805 -11.4805 -4.0471 -4.0471 -2.7877 -2.7877 -1.0158 -1.0158 0.8686 0.8686 2.3498 2.3498 7.3622 7.3622 9.4062 9.4062 k = 0.5735 0.0764 0.3242 ( 1735 PWs) bands (ev): -11.4724 -11.4724 -4.0245 -4.0245 -2.8603 -2.8603 -1.0301 -1.0301 0.9186 0.9186 2.3354 2.3354 7.2931 7.2931 9.4991 9.4991 k = 0.5772 0.0658 0.3302 ( 1731 PWs) bands (ev): -11.4643 -11.4643 -4.0027 -4.0027 -2.9281 -2.9281 -1.0443 -1.0443 0.9591 0.9591 2.3280 2.3280 7.2244 7.2244 9.5949 9.5949 k = 0.5809 0.0552 0.3362 ( 1733 PWs) bands (ev): -11.4563 -11.4563 -3.9823 -3.9823 -2.9904 -2.9904 -1.0586 -1.0586 0.9892 0.9892 2.3280 2.3280 7.1559 7.1559 9.6934 9.6934 k = 0.5846 0.0446 0.3422 ( 1735 PWs) bands (ev): -11.4484 -11.4484 -3.9642 -3.9642 -3.0463 -3.0463 -1.0728 -1.0728 1.0089 1.0089 2.3358 2.3358 7.0878 7.0878 9.7939 9.7939 k = 0.5882 0.0340 0.3482 ( 1729 PWs) bands (ev): -11.4407 -11.4407 -3.9491 -3.9491 -3.0949 -3.0949 -1.0868 -1.0868 1.0184 1.0184 2.3511 2.3511 7.0203 7.0203 9.8961 9.8961 k = 0.5919 0.0233 0.3542 ( 1732 PWs) bands (ev): -11.4332 -11.4332 -3.9382 -3.9382 -3.1350 -3.1350 -1.1006 -1.1006 1.0181 1.0181 2.3734 2.3734 6.9534 6.9534 9.9992 9.9992 k = 0.5956 0.0127 0.3602 ( 1728 PWs) bands (ev): -11.4261 -11.4261 -3.9323 -3.9323 -3.1657 -3.1657 -1.1141 -1.1141 1.0090 1.0090 2.4016 2.4016 6.8874 6.8874 10.1025 10.1025 k = 0.5993 0.0021 0.3662 ( 1730 PWs) bands (ev): -11.4193 -11.4193 -3.9323 -3.9323 -3.1861 -3.1861 -1.1273 -1.1273 0.9923 0.9923 2.4346 2.4346 6.8223 6.8223 10.2051 10.2051 k = 0.6029-0.0085 0.3722 ( 1732 PWs) bands (ev): -11.4130 -11.4130 -3.9384 -3.9384 -3.1959 -3.1959 -1.1401 -1.1401 0.9690 0.9690 2.4712 2.4712 6.7585 6.7585 10.3058 10.3058 k = 0.6066-0.0191 0.3782 ( 1730 PWs) bands (ev): -11.4072 -11.4072 -3.9503 -3.9503 -3.1952 -3.1952 -1.1524 -1.1524 0.9403 0.9403 2.5103 2.5103 6.6960 6.6960 10.4033 10.4033 k = 0.6103-0.0297 0.3842 ( 1734 PWs) bands (ev): -11.4020 -11.4020 -3.9674 -3.9674 -3.1847 -3.1847 -1.1642 -1.1642 0.9072 0.9072 2.5507 2.5507 6.6352 6.6352 10.4960 10.4960 k = 0.6140-0.0403 0.3902 ( 1730 PWs) bands (ev): -11.3974 -11.3974 -3.9884 -3.9884 -3.1656 -3.1656 -1.1755 -1.1755 0.8706 0.8706 2.5916 2.5916 6.5763 6.5763 10.5822 10.5822 k = 0.6176-0.0509 0.3962 ( 1732 PWs) bands (ev): -11.3935 -11.3935 -4.0121 -4.0121 -3.1391 -3.1391 -1.1861 -1.1861 0.8311 0.8311 2.6321 2.6321 6.5196 6.5196 10.6600 10.6600 k = 0.6213-0.0616 0.4022 ( 1732 PWs) bands (ev): -11.3903 -11.3903 -4.0373 -4.0373 -3.1062 -3.1062 -1.1961 -1.1961 0.7895 0.7895 2.6714 2.6714 6.4652 6.4652 10.7277 10.7277 k = 0.6250-0.0722 0.4082 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.6250-0.0722 0.4082 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.6188-0.0686 0.4185 ( 1732 PWs) bands (ev): -11.3878 -11.3878 -4.0619 -4.0619 -3.0696 -3.0696 -1.2080 -1.2080 0.7513 0.7513 2.7068 2.7068 6.4153 6.4153 10.7497 10.7497 k = 0.6125-0.0650 0.4287 ( 1732 PWs) bands (ev): -11.3875 -11.3875 -4.0585 -4.0585 -3.0745 -3.0745 -1.2159 -1.2159 0.7667 0.7667 2.6997 2.6997 6.4205 6.4205 10.6653 10.6653 k = 0.6062-0.0613 0.4389 ( 1728 PWs) bands (ev): -11.3870 -11.3870 -4.0530 -4.0530 -3.0825 -3.0825 -1.2286 -1.2286 0.7920 0.7920 2.6879 2.6879 6.4290 6.4290 10.5581 10.5581 k = 0.6000-0.0577 0.4491 ( 1726 PWs) bands (ev): -11.3864 -11.3864 -4.0453 -4.0453 -3.0938 -3.0938 -1.2453 -1.2453 0.8263 0.8263 2.6715 2.6715 6.4408 6.4408 10.4419 10.4419 k = 0.5938-0.0541 0.4593 ( 1722 PWs) bands (ev): -11.3855 -11.3855 -4.0354 -4.0354 -3.1084 -3.1084 -1.2653 -1.2653 0.8688 0.8688 2.6506 2.6506 6.4558 6.4558 10.3229 10.3229 k = 0.5875-0.0505 0.4695 ( 1722 PWs) bands (ev): -11.3845 -11.3845 -4.0233 -4.0233 -3.1261 -3.1261 -1.2877 -1.2877 0.9186 0.9186 2.6252 2.6252 6.4736 6.4736 10.2041 10.2041 k = 0.5813-0.0469 0.4797 ( 1726 PWs) bands (ev): -11.3834 -11.3834 -4.0090 -4.0090 -3.1470 -3.1470 -1.3115 -1.3115 0.9745 0.9745 2.5955 2.5955 6.4942 6.4942 10.0873 10.0873 k = 0.5750-0.0433 0.4899 ( 1726 PWs) bands (ev): -11.3821 -11.3821 -3.9925 -3.9925 -3.1710 -3.1710 -1.3359 -1.3359 1.0357 1.0357 2.5617 2.5617 6.5172 6.5172 9.9737 9.9737 k = 0.5687-0.0397 0.5001 ( 1727 PWs) bands (ev): -11.3808 -11.3808 -3.9738 -3.9738 -3.1980 -3.1980 -1.3601 -1.3601 1.1011 1.1011 2.5239 2.5239 6.5423 6.5423 9.8643 9.8643 k = 0.5625-0.0361 0.5103 ( 1731 PWs) bands (ev): -11.3794 -11.3794 -3.9530 -3.9530 -3.2278 -3.2278 -1.3834 -1.3834 1.1700 1.1700 2.4823 2.4823 6.5689 6.5689 9.7600 9.7600 k = 0.5563-0.0325 0.5205 ( 1731 PWs) bands (ev): -11.3779 -11.3779 -3.9300 -3.9300 -3.2603 -3.2603 -1.4053 -1.4053 1.2414 1.2414 2.4372 2.4372 6.5966 6.5966 9.6617 9.6617 k = 0.5500-0.0289 0.5307 ( 1728 PWs) bands (ev): -11.3764 -11.3764 -3.9049 -3.9049 -3.2953 -3.2953 -1.4253 -1.4253 1.3147 1.3147 2.3887 2.3887 6.6247 6.6247 9.5701 9.5701 k = 0.5437-0.0253 0.5409 ( 1734 PWs) bands (ev): -11.3750 -11.3750 -3.8776 -3.8776 -3.3324 -3.3324 -1.4432 -1.4432 1.3892 1.3892 2.3369 2.3369 6.6525 6.6525 9.4862 9.4862 k = 0.5375-0.0217 0.5511 ( 1735 PWs) bands (ev): -11.3736 -11.3736 -3.8482 -3.8482 -3.3715 -3.3715 -1.4588 -1.4588 1.4643 1.4643 2.2823 2.2823 6.6793 6.6793 9.4109 9.4109 k = 0.5312-0.0180 0.5613 ( 1735 PWs) bands (ev): -11.3724 -11.3724 -3.8167 -3.8167 -3.4121 -3.4121 -1.4718 -1.4718 1.5394 1.5394 2.2249 2.2249 6.7041 6.7041 9.3450 9.3450 k = 0.5250-0.0144 0.5715 ( 1739 PWs) bands (ev): -11.3712 -11.3712 -3.7830 -3.7830 -3.4539 -3.4539 -1.4824 -1.4824 1.6142 1.6142 2.1650 2.1650 6.7261 6.7261 9.2897 9.2897 k = 0.5188-0.0108 0.5818 ( 1734 PWs) bands (ev): -11.3702 -11.3702 -3.7474 -3.7474 -3.4965 -3.4965 -1.4904 -1.4904 1.6882 1.6882 2.1029 2.1029 6.7444 6.7444 9.2456 9.2456 k = 0.5125-0.0072 0.5920 ( 1738 PWs) bands (ev): -11.3695 -11.3695 -3.7097 -3.7097 -3.5395 -3.5395 -1.4961 -1.4961 1.7607 1.7607 2.0389 2.0389 6.7582 6.7582 9.2135 9.2135 k = 0.5062-0.0036 0.6022 ( 1744 PWs) bands (ev): -11.3690 -11.3690 -3.6705 -3.6705 -3.5822 -3.5822 -1.4993 -1.4993 1.8310 1.8310 1.9738 1.9738 6.7667 6.7667 9.1941 9.1941 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6386 -3.6386 -3.6153 -3.6153 -1.5004 -1.5004 1.8844 1.8844 1.9221 1.9221 6.7697 6.7697 9.1877 9.1877 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6386 -3.6386 -3.6153 -3.6153 -1.5004 -1.5004 1.8844 1.8844 1.9221 1.9221 6.7697 6.7697 9.1877 9.1877 k = 0.5000 0.0074 0.6019 ( 1744 PWs) bands (ev): -11.3692 -11.3692 -3.6385 -3.6385 -3.6149 -3.6149 -1.4986 -1.4986 1.8836 1.8836 1.9214 1.9214 6.7714 6.7714 9.1898 9.1898 k = 0.5000 0.0148 0.5914 ( 1738 PWs) bands (ev): -11.3703 -11.3703 -3.6397 -3.6397 -3.6118 -3.6118 -1.4933 -1.4933 1.8800 1.8800 1.9201 1.9201 6.7768 6.7768 9.1963 9.1963 k = 0.5000 0.0222 0.5810 ( 1738 PWs) bands (ev): -11.3721 -11.3721 -3.6448 -3.6448 -3.6036 -3.6036 -1.4846 -1.4846 1.8717 1.8717 1.9203 1.9203 6.7857 6.7857 9.2068 9.2069 k = 0.5000 0.0296 0.5705 ( 1730 PWs) bands (ev): -11.3745 -11.3745 -3.6542 -3.6542 -3.5896 -3.5896 -1.4726 -1.4726 1.8572 1.8572 1.9235 1.9235 6.7982 6.7982 9.2213 9.2213 k = 0.5000 0.0370 0.5600 ( 1730 PWs) bands (ev): -11.3776 -11.3776 -3.6671 -3.6671 -3.5707 -3.5707 -1.4576 -1.4576 1.8366 1.8366 1.9298 1.9298 6.8141 6.8141 9.2393 9.2393 k = 0.5000 0.0444 0.5496 ( 1734 PWs) bands (ev): -11.3814 -11.3814 -3.6828 -3.6828 -3.5472 -3.5472 -1.4398 -1.4398 1.8104 1.8104 1.9386 1.9386 6.8334 6.8334 9.2604 9.2604 k = 0.5000 0.0518 0.5391 ( 1728 PWs) bands (ev): -11.3858 -11.3858 -3.7011 -3.7011 -3.5192 -3.5192 -1.4195 -1.4195 1.7790 1.7790 1.9499 1.9499 6.8561 6.8561 9.2838 9.2838 k = 0.5000 0.0592 0.5286 ( 1724 PWs) bands (ev): -11.3907 -11.3907 -3.7214 -3.7214 -3.4869 -3.4869 -1.3971 -1.3971 1.7428 1.7428 1.9633 1.9633 6.8821 6.8821 9.3089 9.3089 k = 0.5000 0.0666 0.5182 ( 1730 PWs) bands (ev): -11.3963 -11.3963 -3.7437 -3.7437 -3.4505 -3.4505 -1.3728 -1.3728 1.7018 1.7018 1.9789 1.9789 6.9113 6.9113 9.3346 9.3346 k = 0.5000 0.0740 0.5077 ( 1728 PWs) bands (ev): -11.4023 -11.4023 -3.7675 -3.7675 -3.4099 -3.4099 -1.3470 -1.3470 1.6563 1.6563 1.9966 1.9966 6.9436 6.9436 9.3598 9.3598 k = 0.5000 0.0814 0.4972 ( 1728 PWs) bands (ev): -11.4087 -11.4087 -3.7925 -3.7925 -3.3654 -3.3654 -1.3201 -1.3201 1.6065 1.6065 2.0163 2.0163 6.9789 6.9789 9.3831 9.3831 k = 0.5000 0.0888 0.4868 ( 1722 PWs) bands (ev): -11.4156 -11.4156 -3.8186 -3.8186 -3.3169 -3.3169 -1.2924 -1.2924 1.5525 1.5525 2.0383 2.0383 7.0171 7.0171 9.4029 9.4029 k = 0.5000 0.0962 0.4763 ( 1726 PWs) bands (ev): -11.4229 -11.4229 -3.8454 -3.8454 -3.2646 -3.2646 -1.2641 -1.2641 1.4945 1.4945 2.0622 2.0622 7.0581 7.0581 9.4175 9.4175 k = 0.5000 0.1036 0.4658 ( 1726 PWs) bands (ev): -11.4304 -11.4304 -3.8727 -3.8727 -3.2085 -3.2085 -1.2357 -1.2357 1.4325 1.4325 2.0883 2.0883 7.1017 7.1017 9.4249 9.4249 k = 0.5000 0.1110 0.4554 ( 1724 PWs) bands (ev): -11.4382 -11.4382 -3.9003 -3.9003 -3.1489 -3.1489 -1.2073 -1.2073 1.3669 1.3669 2.1163 2.1163 7.1479 7.1479 9.4238 9.4238 k = 0.5000 0.1184 0.4449 ( 1728 PWs) bands (ev): -11.4462 -11.4462 -3.9280 -3.9280 -3.0857 -3.0857 -1.1792 -1.1792 1.2976 1.2976 2.1463 2.1463 7.1965 7.1965 9.4129 9.4129 k = 0.5000 0.1258 0.4344 ( 1732 PWs) bands (ev): -11.4544 -11.4544 -3.9557 -3.9557 -3.0190 -3.0190 -1.1517 -1.1517 1.2249 1.2249 2.1781 2.1781 7.2474 7.2474 9.3916 9.3916 k = 0.5000 0.1332 0.4240 ( 1734 PWs) bands (ev): -11.4626 -11.4626 -3.9830 -3.9830 -2.9490 -2.9490 -1.1249 -1.1249 1.1490 1.1490 2.2117 2.2117 7.3004 7.3004 9.3601 9.3601 k = 0.5000 0.1406 0.4135 ( 1734 PWs) bands (ev): -11.4709 -11.4709 -4.0099 -4.0099 -2.8759 -2.8759 -1.0990 -1.0990 1.0699 1.0699 2.2469 2.2469 7.3554 7.3554 9.3194 9.3194 k = 0.5000 0.1480 0.4030 ( 1738 PWs) bands (ev): -11.4792 -11.4792 -4.0363 -4.0363 -2.7997 -2.7997 -1.0741 -1.0741 0.9878 0.9878 2.2835 2.2835 7.4123 7.4123 9.2709 9.2709 k = 0.5000 0.1554 0.3925 ( 1740 PWs) bands (ev): -11.4874 -11.4874 -4.0619 -4.0619 -2.7205 -2.7205 -1.0504 -1.0504 0.9029 0.9029 2.3212 2.3212 7.4710 7.4710 9.2163 9.2163 k = 0.5000 0.1628 0.3821 ( 1740 PWs) bands (ev): -11.4955 -11.4955 -4.0867 -4.0867 -2.6384 -2.6384 -1.0279 -1.0279 0.8153 0.8153 2.3600 2.3600 7.5313 7.5313 9.1574 9.1574 k = 0.5000 0.1702 0.3716 ( 1738 PWs) bands (ev): -11.5034 -11.5034 -4.1106 -4.1106 -2.5537 -2.5537 -1.0068 -1.0068 0.7253 0.7253 2.3994 2.3994 7.5931 7.5931 9.0960 9.0960 k = 0.5000 0.1776 0.3611 ( 1738 PWs) bands (ev): -11.5110 -11.5110 -4.1334 -4.1334 -2.4664 -2.4664 -0.9870 -0.9870 0.6328 0.6328 2.4391 2.4391 7.6563 7.6563 9.0334 9.0334 k = 0.5000 0.1850 0.3507 ( 1738 PWs) bands (ev): -11.5185 -11.5185 -4.1552 -4.1552 -2.3767 -2.3767 -0.9686 -0.9686 0.5382 0.5382 2.4789 2.4789 7.7206 7.7206 8.9710 8.9710 k = 0.5000 0.1925 0.3402 ( 1736 PWs) bands (ev): -11.5256 -11.5256 -4.1757 -4.1757 -2.2847 -2.2847 -0.9516 -0.9516 0.4415 0.4415 2.5184 2.5184 7.7860 7.7860 8.9098 8.9098 k = 0.5000 0.1999 0.3297 ( 1738 PWs) bands (ev): -11.5323 -11.5323 -4.1950 -4.1950 -2.1905 -2.1905 -0.9360 -0.9360 0.3429 0.3429 2.5572 2.5572 7.8522 7.8522 8.8507 8.8507 k = 0.5000 0.2073 0.3193 ( 1740 PWs) bands (ev): -11.5387 -11.5387 -4.2129 -4.2129 -2.0943 -2.0943 -0.9218 -0.9218 0.2426 0.2426 2.5949 2.5949 7.9190 7.9190 8.7945 8.7945 k = 0.5000 0.2147 0.3088 ( 1742 PWs) bands (ev): -11.5446 -11.5446 -4.2295 -4.2295 -1.9963 -1.9963 -0.9090 -0.9090 0.1408 0.1408 2.6310 2.6310 7.9862 7.9862 8.7417 8.7417 k = 0.5000 0.2221 0.2983 ( 1734 PWs) bands (ev): -11.5501 -11.5501 -4.2446 -4.2446 -1.8966 -1.8966 -0.8975 -0.8975 0.0376 0.0376 2.6654 2.6654 8.0532 8.0532 8.6929 8.6929 k = 0.5000 0.2295 0.2879 ( 1732 PWs) bands (ev): -11.5551 -11.5551 -4.2582 -4.2582 -1.7954 -1.7954 -0.8874 -0.8874 -0.0667 -0.0667 2.6973 2.6973 8.1197 8.1197 8.6483 8.6483 k = 0.5000 0.2369 0.2774 ( 1730 PWs) bands (ev): -11.5595 -11.5595 -4.2703 -4.2703 -1.6929 -1.6929 -0.8786 -0.8786 -0.1720 -0.1720 2.7267 2.7267 8.1849 8.1849 8.6084 8.6084 k = 0.5000 0.2443 0.2669 ( 1728 PWs) bands (ev): -11.5634 -11.5634 -4.2809 -4.2809 -1.5893 -1.5893 -0.8711 -0.8711 -0.2780 -0.2780 2.7529 2.7529 8.2478 8.2478 8.5734 8.5734 k = 0.5000 0.2517 0.2565 ( 1728 PWs) bands (ev): -11.5668 -11.5668 -4.2899 -4.2899 -1.4849 -1.4849 -0.8649 -0.8649 -0.3844 -0.3844 2.7758 2.7758 8.3071 8.3071 8.5434 8.5434 k = 0.5000 0.2591 0.2460 ( 1728 PWs) bands (ev): -11.5696 -11.5696 -4.2973 -4.2973 -1.3801 -1.3801 -0.8600 -0.8600 -0.4907 -0.4907 2.7949 2.7949 8.3611 8.3611 8.5187 8.5187 k = 0.5000 0.2665 0.2355 ( 1728 PWs) bands (ev): -11.5717 -11.5717 -4.3030 -4.3030 -1.2755 -1.2755 -0.8567 -0.8567 -0.5960 -0.5960 2.8101 2.8101 8.4074 8.4074 8.4994 8.4994 k = 0.5000 0.2739 0.2251 ( 1718 PWs) bands (ev): -11.5733 -11.5733 -4.3071 -4.3071 -1.1727 -1.1727 -0.8556 -0.8556 -0.6980 -0.6980 2.8211 2.8211 8.4434 8.4434 8.4855 8.4855 k = 0.5000 0.2813 0.2146 ( 1718 PWs) bands (ev): -11.5742 -11.5742 -4.3096 -4.3096 -1.0777 -1.0777 -0.8615 -0.8615 -0.7860 -0.7860 2.8278 2.8278 8.4664 8.4664 8.4772 8.4772 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4740 8.4748 8.4748 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4740 8.4748 8.4748 k = 0.4963 0.2866 0.2161 ( 1718 PWs) bands (ev): -11.5742 -11.5742 -4.3096 -4.3096 -1.0771 -1.0771 -0.8616 -0.8616 -0.7865 -0.7865 2.8278 2.8278 8.4665 8.4665 8.4772 8.4772 k = 0.4926 0.2844 0.2281 ( 1718 PWs) bands (ev): -11.5733 -11.5733 -4.3072 -4.3072 -1.1714 -1.1714 -0.8556 -0.8556 -0.6993 -0.6993 2.8212 2.8212 8.4438 8.4438 8.4854 8.4854 k = 0.4890 0.2823 0.2401 ( 1725 PWs) bands (ev): -11.5718 -11.5718 -4.3031 -4.3031 -1.2734 -1.2734 -0.8566 -0.8566 -0.5981 -0.5981 2.8104 2.8104 8.4082 8.4082 8.4991 8.4991 k = 0.4853 0.2802 0.2522 ( 1729 PWs) bands (ev): -11.5696 -11.5696 -4.2974 -4.2974 -1.3773 -1.3773 -0.8598 -0.8598 -0.4936 -0.4936 2.7954 2.7954 8.3623 8.3623 8.5183 8.5183 k = 0.4816 0.2781 0.2642 ( 1729 PWs) bands (ev): -11.5669 -11.5669 -4.2901 -4.2901 -1.4816 -1.4816 -0.8644 -0.8644 -0.3882 -0.3882 2.7765 2.7765 8.3087 8.3087 8.5429 8.5429 k = 0.4779 0.2759 0.2762 ( 1729 PWs) bands (ev): -11.5636 -11.5636 -4.2813 -4.2813 -1.5854 -1.5854 -0.8702 -0.8702 -0.2828 -0.2828 2.7539 2.7539 8.2496 8.2496 8.5728 8.5728 k = 0.4743 0.2738 0.2882 ( 1729 PWs) bands (ev): -11.5597 -11.5597 -4.2708 -4.2708 -1.6885 -1.6885 -0.8770 -0.8770 -0.1779 -0.1779 2.7281 2.7281 8.1867 8.1867 8.6081 8.6081 k = 0.4706 0.2717 0.3002 ( 1731 PWs) bands (ev): -11.5553 -11.5553 -4.2589 -4.2589 -1.7906 -1.7906 -0.8848 -0.8848 -0.0741 -0.0741 2.6993 2.6993 8.1213 8.1213 8.6486 8.6486 k = 0.4669 0.2696 0.3122 ( 1729 PWs) bands (ev): -11.5504 -11.5504 -4.2455 -4.2455 -1.8914 -1.8914 -0.8934 -0.8934 0.0283 0.0283 2.6680 2.6680 8.0541 8.0541 8.6942 8.6942 k = 0.4632 0.2674 0.3242 ( 1731 PWs) bands (ev): -11.5450 -11.5450 -4.2306 -4.2306 -1.9909 -1.9909 -0.9030 -0.9030 0.1289 0.1289 2.6346 2.6346 7.9859 7.9859 8.7449 8.7449 k = 0.4596 0.2653 0.3362 ( 1738 PWs) bands (ev): -11.5391 -11.5391 -4.2144 -4.2144 -2.0887 -2.0887 -0.9133 -0.9133 0.2274 0.2274 2.5997 2.5997 7.9171 7.9171 8.8005 8.8005 k = 0.4559 0.2632 0.3482 ( 1738 PWs) bands (ev): -11.5329 -11.5329 -4.1968 -4.1968 -2.1847 -2.1847 -0.9244 -0.9244 0.3233 0.3233 2.5639 2.5639 7.8479 7.8479 8.8609 8.8609 k = 0.4522 0.2611 0.3602 ( 1738 PWs) bands (ev): -11.5262 -11.5262 -4.1780 -4.1780 -2.2788 -2.2788 -0.9361 -0.9361 0.4160 0.4160 2.5278 2.5278 7.7785 7.7785 8.9261 8.9261 k = 0.4485 0.2590 0.3722 ( 1740 PWs) bands (ev): -11.5192 -11.5192 -4.1580 -4.1580 -2.3706 -2.3706 -0.9483 -0.9483 0.5051 0.5051 2.4921 2.4921 7.7090 7.7090 8.9958 8.9958 k = 0.4449 0.2568 0.3842 ( 1734 PWs) bands (ev): -11.5119 -11.5119 -4.1371 -4.1371 -2.4600 -2.4600 -0.9611 -0.9611 0.5898 0.5898 2.4576 2.4576 7.6395 7.6395 9.0698 9.0698 k = 0.4412 0.2547 0.3962 ( 1732 PWs) bands (ev): -11.5043 -11.5043 -4.1153 -4.1153 -2.5468 -2.5468 -0.9743 -0.9743 0.6693 0.6693 2.4252 2.4252 7.5701 7.5701 9.1481 9.1481 k = 0.4375 0.2526 0.4082 ( 1731 PWs) bands (ev): -11.4965 -11.4965 -4.0929 -4.0929 -2.6305 -2.6305 -0.9879 -0.9879 0.7430 0.7430 2.3957 2.3957 7.5007 7.5007 9.2304 9.2304 k = 0.4338 0.2505 0.4203 ( 1735 PWs) bands (ev): -11.4886 -11.4886 -4.0701 -4.0701 -2.7110 -2.7110 -1.0018 -1.0018 0.8097 0.8097 2.3702 2.3702 7.4313 7.4313 9.3165 9.3165 k = 0.4301 0.2483 0.4323 ( 1733 PWs) bands (ev): -11.4805 -11.4805 -4.0471 -4.0471 -2.7877 -2.7877 -1.0158 -1.0158 0.8686 0.8686 2.3498 2.3498 7.3622 7.3622 9.4062 9.4062 k = 0.4265 0.2462 0.4443 ( 1735 PWs) bands (ev): -11.4724 -11.4724 -4.0245 -4.0245 -2.8603 -2.8603 -1.0301 -1.0301 0.9186 0.9186 2.3354 2.3354 7.2931 7.2931 9.4991 9.4991 k = 0.4228 0.2441 0.4563 ( 1731 PWs) bands (ev): -11.4643 -11.4643 -4.0027 -4.0027 -2.9281 -2.9281 -1.0443 -1.0443 0.9591 0.9591 2.3280 2.3280 7.2244 7.2244 9.5949 9.5949 k = 0.4191 0.2420 0.4683 ( 1733 PWs) bands (ev): -11.4563 -11.4563 -3.9823 -3.9823 -2.9904 -2.9904 -1.0586 -1.0586 0.9892 0.9892 2.3280 2.3280 7.1559 7.1559 9.6934 9.6934 k = 0.4154 0.2399 0.4803 ( 1735 PWs) bands (ev): -11.4484 -11.4484 -3.9642 -3.9642 -3.0463 -3.0463 -1.0728 -1.0728 1.0089 1.0089 2.3358 2.3358 7.0878 7.0878 9.7939 9.7939 k = 0.4118 0.2377 0.4923 ( 1729 PWs) bands (ev): -11.4407 -11.4407 -3.9491 -3.9491 -3.0949 -3.0949 -1.0868 -1.0868 1.0184 1.0184 2.3511 2.3511 7.0203 7.0203 9.8961 9.8961 k = 0.4081 0.2356 0.5043 ( 1732 PWs) bands (ev): -11.4332 -11.4332 -3.9382 -3.9382 -3.1350 -3.1350 -1.1006 -1.1006 1.0181 1.0181 2.3734 2.3734 6.9534 6.9534 9.9992 9.9992 k = 0.4044 0.2335 0.5163 ( 1728 PWs) bands (ev): -11.4261 -11.4261 -3.9323 -3.9323 -3.1657 -3.1657 -1.1141 -1.1141 1.0090 1.0090 2.4016 2.4016 6.8874 6.8874 10.1025 10.1025 k = 0.4007 0.2314 0.5283 ( 1730 PWs) bands (ev): -11.4193 -11.4193 -3.9323 -3.9323 -3.1861 -3.1861 -1.1273 -1.1273 0.9923 0.9923 2.4346 2.4346 6.8223 6.8223 10.2051 10.2051 k = 0.3971 0.2292 0.5403 ( 1732 PWs) bands (ev): -11.4130 -11.4130 -3.9384 -3.9384 -3.1959 -3.1959 -1.1401 -1.1401 0.9690 0.9690 2.4712 2.4712 6.7585 6.7585 10.3058 10.3058 k = 0.3934 0.2271 0.5523 ( 1730 PWs) bands (ev): -11.4072 -11.4072 -3.9503 -3.9503 -3.1952 -3.1952 -1.1524 -1.1524 0.9403 0.9403 2.5103 2.5103 6.6960 6.6960 10.4033 10.4033 k = 0.3897 0.2250 0.5643 ( 1734 PWs) bands (ev): -11.4020 -11.4020 -3.9674 -3.9674 -3.1847 -3.1847 -1.1642 -1.1642 0.9072 0.9072 2.5507 2.5507 6.6352 6.6352 10.4960 10.4960 k = 0.3860 0.2229 0.5764 ( 1730 PWs) bands (ev): -11.3974 -11.3974 -3.9884 -3.9884 -3.1656 -3.1656 -1.1755 -1.1755 0.8706 0.8706 2.5916 2.5916 6.5763 6.5763 10.5822 10.5822 k = 0.3824 0.2208 0.5884 ( 1732 PWs) bands (ev): -11.3935 -11.3935 -4.0121 -4.0121 -3.1391 -3.1391 -1.1861 -1.1861 0.8311 0.8311 2.6321 2.6321 6.5196 6.5196 10.6599 10.6600 k = 0.3787 0.2186 0.6004 ( 1732 PWs) bands (ev): -11.3903 -11.3903 -4.0373 -4.0373 -3.1062 -3.1062 -1.1961 -1.1961 0.7895 0.7895 2.6714 2.6714 6.4652 6.4652 10.7277 10.7277 k = 0.3750 0.2165 0.6124 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.6250-0.0722 0.4082 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7843 k = 0.6188-0.0830 0.4082 ( 1730 PWs) bands (ev): -11.3848 -11.3848 -4.1053 -4.1053 -2.9975 -2.9975 -1.2202 -1.2202 0.6698 0.6698 2.7709 2.7709 6.3286 6.3286 10.8720 10.8720 k = 0.6125-0.0938 0.4082 ( 1730 PWs) bands (ev): -11.3822 -11.3822 -4.1457 -4.1457 -2.9237 -2.9237 -1.2345 -1.2345 0.5909 0.5909 2.8309 2.8309 6.2448 6.2448 10.9625 10.9625 k = 0.6062-0.1046 0.4082 ( 1722 PWs) bands (ev): -11.3799 -11.3799 -4.1839 -4.1839 -2.8469 -2.8469 -1.2482 -1.2482 0.5094 0.5094 2.8892 2.8892 6.1627 6.1627 11.0557 11.0557 k = 0.6000-0.1155 0.4082 ( 1728 PWs) bands (ev): -11.3781 -11.3781 -4.2200 -4.2200 -2.7672 -2.7672 -1.2614 -1.2614 0.4253 0.4253 2.9455 2.9455 6.0829 6.0829 11.1513 11.1513 k = 0.5938-0.1263 0.4082 ( 1722 PWs) bands (ev): -11.3766 -11.3766 -4.2540 -4.2540 -2.6846 -2.6846 -1.2739 -1.2739 0.3389 0.3389 2.9996 2.9996 6.0058 6.0058 11.2494 11.2494 k = 0.5875-0.1371 0.4082 ( 1726 PWs) bands (ev): -11.3754 -11.3754 -4.2859 -4.2859 -2.5994 -2.5994 -1.2858 -1.2858 0.2501 0.2501 3.0513 3.0513 5.9320 5.9320 11.3496 11.3496 k = 0.5813-0.1479 0.4082 ( 1722 PWs) bands (ev): -11.3744 -11.3744 -4.3156 -4.3156 -2.5117 -2.5117 -1.2970 -1.2970 0.1593 0.1593 3.1005 3.1005 5.8617 5.8617 11.4518 11.4518 k = 0.5750-0.1588 0.4082 ( 1722 PWs) bands (ev): -11.3737 -11.3737 -4.3431 -4.3431 -2.4217 -2.4217 -1.3074 -1.3074 0.0664 0.0664 3.1469 3.1469 5.7954 5.7954 11.5558 11.5558 k = 0.5687-0.1696 0.4082 ( 1722 PWs) bands (ev): -11.3732 -11.3732 -4.3685 -4.3685 -2.3297 -2.3297 -1.3171 -1.3171 -0.0283 -0.0283 3.1905 3.1905 5.7334 5.7334 11.6611 11.6611 k = 0.5625-0.1804 0.4082 ( 1722 PWs) bands (ev): -11.3728 -11.3728 -4.3917 -4.3917 -2.2357 -2.2357 -1.3260 -1.3260 -0.1247 -0.1247 3.2309 3.2309 5.6759 5.6759 11.7676 11.7676 k = 0.5563-0.1912 0.4082 ( 1722 PWs) bands (ev): -11.3726 -11.3726 -4.4127 -4.4127 -2.1401 -2.1401 -1.3342 -1.3342 -0.2225 -0.2225 3.2681 3.2681 5.6233 5.6233 11.8745 11.8745 k = 0.5500-0.2021 0.4082 ( 1722 PWs) bands (ev): -11.3725 -11.3725 -4.4315 -4.4315 -2.0431 -2.0431 -1.3415 -1.3415 -0.3215 -0.3215 3.3018 3.3018 5.5757 5.5757 11.9815 11.9815 k = 0.5437-0.2129 0.4082 ( 1724 PWs) bands (ev): -11.3724 -11.3724 -4.4482 -4.4482 -1.9451 -1.9451 -1.3479 -1.3479 -0.4213 -0.4213 3.3320 3.3320 5.5333 5.5333 12.0874 12.0874 k = 0.5375-0.2237 0.4082 ( 1728 PWs) bands (ev): -11.3724 -11.3724 -4.4626 -4.4626 -1.8465 -1.8465 -1.3534 -1.3534 -0.5215 -0.5215 3.3584 3.3584 5.4963 5.4963 12.1912 12.1912 k = 0.5312-0.2345 0.4082 ( 1728 PWs) bands (ev): -11.3725 -11.3725 -4.4748 -4.4748 -1.7481 -1.7481 -1.3580 -1.3580 -0.6214 -0.6214 3.3810 3.3810 5.4648 5.4648 12.2910 12.2910 k = 0.5250-0.2454 0.4082 ( 1728 PWs) bands (ev): -11.3725 -11.3725 -4.4848 -4.4848 -1.6511 -1.6511 -1.3615 -1.3615 -0.7200 -0.7200 3.3997 3.3997 5.4388 5.4388 12.3839 12.3839 k = 0.5188-0.2562 0.4082 ( 1724 PWs) bands (ev): -11.3726 -11.3726 -4.4926 -4.4926 -1.5577 -1.5577 -1.3635 -1.3635 -0.8153 -0.8153 3.4143 3.4143 5.4186 5.4186 12.4660 12.4660 k = 0.5125-0.2670 0.4082 ( 1724 PWs) bands (ev): -11.3726 -11.3726 -4.4981 -4.4981 -1.4736 -1.4736 -1.3628 -1.3628 -0.9029 -0.9029 3.4248 3.4248 5.4041 5.4041 12.5307 12.5307 k = 0.5062-0.2778 0.4082 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5014 -4.5014 -1.4140 -1.4140 -1.3544 -1.3544 -0.9726 -0.9726 3.4311 3.4311 5.3954 5.3954 12.5700 12.5700 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5026 -4.5026 -1.3970 -1.3970 -1.3429 -1.3429 -1.0016 -1.0016 3.4332 3.4332 5.3925 5.3925 12.5821 12.5821 Writing output data file H2S.save init_run : 0.09s CPU 0.25s WALL ( 1 calls) electrons : 27.58s CPU 28.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 27.57s CPU 28.46s 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 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 365 calls) cegterg : 25.72s CPU 26.37s WALL ( 533 calls) Called by sum_band: Called by *egterg: h_psi : 11.60s CPU 12.26s WALL ( 8241 calls) s_psi : 0.27s CPU 0.36s WALL ( 8241 calls) g_psi : 0.02s CPU 0.04s WALL ( 7343 calls) cdiaghg : 12.91s CPU 12.89s WALL ( 7708 calls) cegterg:over : 0.73s CPU 0.74s WALL ( 7343 calls) cegterg:upda : 0.53s CPU 0.56s WALL ( 7343 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 1265 calls) cdiaghg:chol : 0.67s CPU 0.74s WALL ( 7708 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 7708 calls) cdiaghg:para : 0.84s CPU 0.96s WALL ( 15416 calls) Called by h_psi: h_psi:vloc : 10.79s CPU 11.36s WALL ( 8241 calls) h_psi:vnl : 0.77s CPU 0.88s WALL ( 8241 calls) add_vuspsi : 0.34s CPU 0.42s WALL ( 8241 calls) General routines calbec : 0.41s CPU 0.44s WALL ( 8241 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.09s CPU 10.62s WALL ( 250988 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.09s WALL ( 730 calls) Parallel routines fft_scatter : 4.92s CPU 5.26s WALL ( 251011 calls) PWSCF : 32.53s CPU 42.10s WALL This run was terminated on: 19:10:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=