Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:14 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: ./HBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 22 6 577 418 66 Max 28 23 7 580 436 69 Sum 1003 823 241 20827 15473 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.6967 a.u. unit-cell volume = 322.4066 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.696731 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 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027322 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027322 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027322 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027322 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027322 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027322 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027322 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027322 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027322 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027322 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027322 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027322 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027322 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027322 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027322 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027322 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027322 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027322 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027322 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027322 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027322 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027322 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027322 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027322 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027322 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027322 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027322 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027322 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027322 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027322 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027322 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027322 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027322 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027322 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027322 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027322 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027322 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027322 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027322 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027322 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027322 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027322 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027322 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027322 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027322 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027322 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027322 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027322 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027322 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027322 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027322 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027322 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027322 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027322 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027322 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027322 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027322 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027322 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027322 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027322 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027322 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027322 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027322 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027322 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027322 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027322 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027322 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027322 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027322 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027322 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027322 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027322 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027322 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027322 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027322 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027322 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027322 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027322 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027322 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027322 k( 85) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027322 k( 86) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027322 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027322 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027322 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027322 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027322 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027322 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027322 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027322 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027322 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027322 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027322 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027322 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027322 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027322 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027322 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027322 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027322 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027322 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027322 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027322 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027322 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027322 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027322 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027322 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027322 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027322 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027322 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027322 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027322 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027322 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027322 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027322 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027322 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027322 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027322 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027322 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027322 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027322 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027322 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027322 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027322 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027322 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027322 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027322 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027322 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027322 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027322 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027322 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027322 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027322 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027322 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027322 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027322 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027322 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027322 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027322 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027322 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027322 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027322 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027322 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027322 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027322 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027322 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027322 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027322 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027322 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027322 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027322 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027322 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027322 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027322 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027322 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027322 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027322 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027322 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027322 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027322 k( 168) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027322 k( 169) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027322 k( 170) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027322 k( 171) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027322 k( 172) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027322 k( 173) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027322 k( 174) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027322 k( 175) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027322 k( 176) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027322 k( 177) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027322 k( 178) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027322 k( 179) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027322 k( 180) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027322 k( 181) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027322 k( 182) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027322 k( 183) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027322 k( 184) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027322 k( 185) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027322 k( 186) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027322 k( 187) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027322 k( 188) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027322 k( 189) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027322 k( 190) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027322 k( 191) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027322 k( 192) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027322 k( 193) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027322 k( 194) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027322 k( 195) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027322 k( 196) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027322 k( 197) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027322 k( 198) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027322 k( 199) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027322 k( 200) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027322 k( 201) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027322 k( 202) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027322 k( 203) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027322 k( 204) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027322 k( 205) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027322 k( 206) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027322 k( 207) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027322 k( 208) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027322 k( 209) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027322 k( 210) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027322 k( 211) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027322 k( 212) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027322 k( 213) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027322 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 216) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027322 k( 217) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027322 k( 218) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027322 k( 219) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027322 k( 220) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027322 k( 221) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027322 k( 222) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027322 k( 223) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027322 k( 224) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027322 k( 225) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027322 k( 226) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027322 k( 227) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027322 k( 228) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027322 k( 229) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027322 k( 230) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027322 k( 231) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027322 k( 232) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027322 k( 233) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027322 k( 234) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027322 k( 235) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027322 k( 236) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027322 k( 237) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027322 k( 238) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027322 k( 239) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027322 k( 240) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027322 k( 241) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027322 k( 242) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027322 k( 243) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027322 k( 244) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027322 k( 245) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027322 k( 246) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027322 k( 247) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027322 k( 248) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027322 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 251) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027322 k( 252) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027322 k( 253) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027322 k( 254) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027322 k( 255) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027322 k( 256) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027322 k( 257) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027322 k( 258) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027322 k( 259) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027322 k( 260) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027322 k( 261) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027322 k( 262) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027322 k( 263) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027322 k( 264) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027322 k( 265) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027322 k( 266) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027322 k( 267) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027322 k( 268) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027322 k( 269) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027322 k( 270) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027322 k( 271) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027322 k( 272) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027322 k( 273) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027322 k( 274) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027322 k( 275) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027322 k( 276) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027322 k( 277) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027322 k( 278) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027322 k( 279) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027322 k( 280) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027322 k( 281) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027322 k( 282) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027322 k( 283) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027322 k( 284) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027322 k( 285) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027322 k( 286) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027322 k( 287) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027322 k( 288) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027322 k( 289) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027322 k( 290) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027322 k( 291) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027322 k( 292) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027322 k( 293) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027322 k( 294) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027322 k( 295) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027322 k( 296) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027322 k( 297) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027322 k( 298) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027322 k( 299) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027322 k( 300) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027322 k( 301) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027322 k( 302) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027322 k( 303) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027322 k( 304) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027322 k( 305) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027322 k( 306) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027322 k( 307) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027322 k( 308) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027322 k( 309) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027322 k( 312) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027322 k( 313) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027322 k( 314) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027322 k( 315) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027322 k( 316) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027322 k( 317) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027322 k( 318) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027322 k( 319) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027322 k( 320) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027322 k( 321) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027322 k( 322) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027322 k( 323) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027322 k( 324) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027322 k( 325) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027322 k( 326) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027322 k( 327) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027322 k( 328) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027322 k( 329) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027322 k( 330) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027322 k( 331) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027322 k( 332) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027322 k( 333) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027322 k( 334) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027322 k( 335) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027322 k( 336) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027322 k( 337) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027322 k( 338) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027322 k( 339) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027322 k( 340) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027322 k( 341) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027322 k( 342) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027322 k( 343) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027322 k( 344) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027322 k( 345) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027322 k( 346) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027322 k( 347) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027322 k( 348) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027322 k( 349) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027322 k( 350) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027322 k( 351) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027322 k( 352) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027322 k( 353) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027322 k( 354) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027322 k( 355) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027322 k( 356) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027322 k( 357) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027322 k( 358) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027322 k( 359) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027322 k( 360) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027322 k( 361) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027322 k( 362) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027322 k( 363) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027322 k( 364) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027322 k( 365) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027322 k( 366) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0027322 k( 3) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0027322 k( 4) = ( 0.0272727 0.0000000 0.0272727), wk = 0.0027322 k( 5) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0027322 k( 6) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0027322 k( 7) = ( 0.0545455 0.0000000 0.0545454), wk = 0.0027322 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027322 k( 9) = ( 0.0727273 0.0000000 0.0727273), wk = 0.0027322 k( 10) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0027322 k( 11) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0027322 k( 12) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0027322 k( 13) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0027322 k( 14) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0027322 k( 15) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0027322 k( 16) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0027322 k( 17) = ( 0.1454545 0.0000000 0.1454545), wk = 0.0027322 k( 18) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0027322 k( 19) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0027322 k( 20) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0027322 k( 21) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0027322 k( 22) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0027322 k( 23) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0027322 k( 24) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0027322 k( 25) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0027322 k( 26) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0027322 k( 27) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0027322 k( 28) = ( 0.2454545 0.0000000 0.2454545), wk = 0.0027322 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027322 k( 30) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0027322 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027322 k( 32) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0027322 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027322 k( 34) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0027322 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027322 k( 36) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0027322 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027322 k( 38) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0027322 k( 39) = ( 0.3454546 0.0000000 0.3454546), wk = 0.0027322 k( 40) = ( 0.3545454 0.0000000 0.3545454), wk = 0.0027322 k( 41) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0027322 k( 42) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0027322 k( 43) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0027322 k( 44) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0027322 k( 45) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0027322 k( 46) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0027322 k( 47) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0027322 k( 48) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0027322 k( 49) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0027322 k( 50) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0027322 k( 51) = ( 0.4545455 0.0000000 0.4545454), wk = 0.0027322 k( 52) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0027322 k( 53) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0027322 k( 54) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0027322 k( 55) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0027322 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027322 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027322 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027322 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027322 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027322 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027322 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027322 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027322 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027322 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027322 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027322 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027322 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027322 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027322 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027322 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027322 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027322 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027322 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027322 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027322 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027322 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027322 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027322 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027322 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027322 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027322 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027322 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027322 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027322 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027322 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027322 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027322 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027322 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027322 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027322 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027322 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027322 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027322 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027322 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027322 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027322 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027322 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027322 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027322 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027322 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027322 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027322 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027322 k( 110) = ( 0.3556034 0.3556035 0.7112069), wk = 0.0027322 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027322 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027322 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027322 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027322 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027322 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027322 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027322 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027322 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027322 k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027322 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027322 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027322 k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027322 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027322 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027322 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027322 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027322 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027322 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027322 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027322 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027322 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027322 k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027322 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027322 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027322 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027322 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027322 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027322 k( 139) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027322 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027322 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027322 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027322 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027322 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027322 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027322 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027322 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027322 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027322 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027322 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027322 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027322 k( 152) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027322 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027322 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027322 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027322 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027322 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027322 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027322 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027322 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027322 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027322 k( 162) = ( 0.0193965 0.0193966 0.0387931), wk = 0.0027322 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027322 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 167) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027322 k( 168) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027322 k( 169) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027322 k( 170) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027322 k( 171) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027322 k( 172) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027322 k( 173) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027322 k( 174) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027322 k( 175) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027322 k( 176) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027322 k( 177) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027322 k( 178) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027322 k( 179) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027322 k( 180) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027322 k( 181) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027322 k( 182) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027322 k( 183) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027322 k( 184) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027322 k( 185) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027322 k( 186) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027322 k( 187) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027322 k( 188) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027322 k( 189) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027322 k( 190) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027322 k( 191) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027322 k( 192) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027322 k( 193) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027322 k( 194) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027322 k( 195) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027322 k( 196) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027322 k( 197) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027322 k( 198) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027322 k( 199) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027322 k( 200) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027322 k( 201) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027322 k( 202) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027322 k( 203) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027322 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027322 k( 205) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027322 k( 206) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027322 k( 207) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027322 k( 208) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027322 k( 209) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027322 k( 210) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027322 k( 211) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027322 k( 212) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027322 k( 213) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027322 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 216) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027322 k( 217) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027322 k( 218) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027322 k( 219) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027322 k( 220) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027322 k( 221) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027322 k( 222) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027322 k( 223) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027322 k( 224) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027322 k( 225) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027322 k( 226) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027322 k( 227) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027322 k( 228) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027322 k( 229) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027322 k( 230) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027322 k( 231) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027322 k( 232) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027322 k( 233) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027322 k( 234) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027322 k( 235) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027322 k( 236) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027322 k( 237) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027322 k( 238) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027322 k( 239) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027322 k( 240) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027322 k( 241) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027322 k( 242) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027322 k( 243) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027322 k( 244) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027322 k( 245) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027322 k( 246) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027322 k( 247) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027322 k( 248) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027322 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 251) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027322 k( 252) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027322 k( 253) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027322 k( 254) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027322 k( 255) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027322 k( 256) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027322 k( 257) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027322 k( 258) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027322 k( 259) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027322 k( 260) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027322 k( 261) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027322 k( 262) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027322 k( 263) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027322 k( 264) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027322 k( 265) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027322 k( 266) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027322 k( 267) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027322 k( 268) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027322 k( 269) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027322 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 271) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027322 k( 272) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027322 k( 273) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027322 k( 274) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027322 k( 275) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027322 k( 276) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027322 k( 277) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027322 k( 278) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027322 k( 279) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027322 k( 280) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027322 k( 281) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027322 k( 282) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027322 k( 283) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027322 k( 284) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027322 k( 285) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027322 k( 286) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027322 k( 287) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027322 k( 288) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027322 k( 289) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027322 k( 290) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027322 k( 291) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027322 k( 292) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027322 k( 293) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027322 k( 294) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027322 k( 295) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027322 k( 296) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027322 k( 297) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027322 k( 298) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027322 k( 299) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027322 k( 300) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027322 k( 301) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027322 k( 302) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027322 k( 303) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027322 k( 304) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027322 k( 305) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027322 k( 306) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027322 k( 307) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027322 k( 308) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027322 k( 309) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027322 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027322 k( 312) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027322 k( 313) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027322 k( 314) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027322 k( 315) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027322 k( 316) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027322 k( 317) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027322 k( 318) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027322 k( 319) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027322 k( 320) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027322 k( 321) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027322 k( 322) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027322 k( 323) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027322 k( 324) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027322 k( 325) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027322 k( 326) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027322 k( 327) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027322 k( 328) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027322 k( 329) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027322 k( 330) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027322 k( 331) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027322 k( 332) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027322 k( 333) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027322 k( 334) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027322 k( 335) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027322 k( 336) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027322 k( 337) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027322 k( 338) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027322 k( 339) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027322 k( 340) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027322 k( 341) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027322 k( 342) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027322 k( 343) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027322 k( 344) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027322 k( 345) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027322 k( 346) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027322 k( 347) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027322 k( 348) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027322 k( 349) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027322 k( 350) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027322 k( 351) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027322 k( 352) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027322 k( 353) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027322 k( 354) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027322 k( 355) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027322 k( 356) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027322 k( 357) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027322 k( 358) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027322 k( 359) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027322 k( 360) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027322 k( 361) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027322 k( 362) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027322 k( 363) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027322 k( 364) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027322 k( 365) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027322 k( 366) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 Dense grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 114, 16) NL pseudopotentials 0.01 Mb ( 57, 16) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 580) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 114, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 16, 2, 16) The potential is recalculated from file : ./HBr.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.5 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 secs Computing kpt #: 16 total cpu time spent up to now is 3.7 secs Computing kpt #: 17 total cpu time spent up to now is 3.8 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.6 secs Computing kpt #: 25 total cpu time spent up to now is 4.7 secs Computing kpt #: 26 total cpu time spent up to now is 4.8 secs Computing kpt #: 27 total cpu time spent up to now is 4.9 secs Computing kpt #: 28 total cpu time spent up to now is 5.0 secs Computing kpt #: 29 total cpu time spent up to now is 5.1 secs Computing kpt #: 30 total cpu time spent up to now is 5.2 secs Computing kpt #: 31 total cpu time spent up to now is 5.3 secs Computing kpt #: 32 total cpu time spent up to now is 5.4 secs Computing kpt #: 33 total cpu time spent up to now is 5.5 secs Computing kpt #: 34 total cpu time spent up to now is 5.6 secs Computing kpt #: 35 total cpu time spent up to now is 5.7 secs Computing kpt #: 36 total cpu time spent up to now is 5.8 secs Computing kpt #: 37 total cpu time spent up to now is 5.9 secs Computing kpt #: 38 total cpu time spent up to now is 6.1 secs Computing kpt #: 39 total cpu time spent up to now is 6.2 secs Computing kpt #: 40 total cpu time spent up to now is 6.3 secs Computing kpt #: 41 total cpu time spent up to now is 6.4 secs Computing kpt #: 42 total cpu time spent up to now is 6.5 secs Computing kpt #: 43 total cpu time spent up to now is 6.6 secs Computing kpt #: 44 total cpu time spent up to now is 6.7 secs Computing kpt #: 45 total cpu time spent up to now is 6.8 secs Computing kpt #: 46 total cpu time spent up to now is 6.9 secs Computing kpt #: 47 total cpu time spent up to now is 7.0 secs Computing kpt #: 48 total cpu time spent up to now is 7.0 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.2 secs Computing kpt #: 51 total cpu time spent up to now is 7.3 secs Computing kpt #: 52 total cpu time spent up to now is 7.4 secs Computing kpt #: 53 total cpu time spent up to now is 7.5 secs Computing kpt #: 54 total cpu time spent up to now is 7.6 secs Computing kpt #: 55 total cpu time spent up to now is 7.7 secs Computing kpt #: 56 total cpu time spent up to now is 7.8 secs Computing kpt #: 57 total cpu time spent up to now is 7.9 secs Computing kpt #: 58 total cpu time spent up to now is 8.0 secs Computing kpt #: 59 total cpu time spent up to now is 8.0 secs Computing kpt #: 60 total cpu time spent up to now is 8.1 secs Computing kpt #: 61 total cpu time spent up to now is 8.2 secs Computing kpt #: 62 total cpu time spent up to now is 8.3 secs Computing kpt #: 63 total cpu time spent up to now is 8.3 secs Computing kpt #: 64 total cpu time spent up to now is 8.4 secs Computing kpt #: 65 total cpu time spent up to now is 8.5 secs Computing kpt #: 66 total cpu time spent up to now is 8.5 secs Computing kpt #: 67 total cpu time spent up to now is 8.6 secs Computing kpt #: 68 total cpu time spent up to now is 8.6 secs Computing kpt #: 69 total cpu time spent up to now is 8.7 secs Computing kpt #: 70 total cpu time spent up to now is 8.8 secs Computing kpt #: 71 total cpu time spent up to now is 8.8 secs Computing kpt #: 72 total cpu time spent up to now is 8.9 secs Computing kpt #: 73 total cpu time spent up to now is 9.0 secs Computing kpt #: 74 total cpu time spent up to now is 9.0 secs Computing kpt #: 75 total cpu time spent up to now is 9.1 secs Computing kpt #: 76 total cpu time spent up to now is 9.1 secs Computing kpt #: 77 total cpu time spent up to now is 9.2 secs Computing kpt #: 78 total cpu time spent up to now is 9.3 secs Computing kpt #: 79 total cpu time spent up to now is 9.3 secs Computing kpt #: 80 total cpu time spent up to now is 9.4 secs Computing kpt #: 81 total cpu time spent up to now is 9.4 secs Computing kpt #: 82 total cpu time spent up to now is 9.5 secs Computing kpt #: 83 total cpu time spent up to now is 9.6 secs Computing kpt #: 84 total cpu time spent up to now is 9.6 secs Computing kpt #: 85 total cpu time spent up to now is 9.7 secs Computing kpt #: 86 total cpu time spent up to now is 9.7 secs Computing kpt #: 87 total cpu time spent up to now is 9.8 secs Computing kpt #: 88 total cpu time spent up to now is 9.8 secs Computing kpt #: 89 total cpu time spent up to now is 9.9 secs Computing kpt #: 90 total cpu time spent up to now is 10.0 secs Computing kpt #: 91 total cpu time spent up to now is 10.0 secs Computing kpt #: 92 total cpu time spent up to now is 10.1 secs Computing kpt #: 93 total cpu time spent up to now is 10.1 secs Computing kpt #: 94 total cpu time spent up to now is 10.2 secs Computing kpt #: 95 total cpu time spent up to now is 10.3 secs Computing kpt #: 96 total cpu time spent up to now is 10.3 secs Computing kpt #: 97 total cpu time spent up to now is 10.4 secs Computing kpt #: 98 total cpu time spent up to now is 10.4 secs Computing kpt #: 99 total cpu time spent up to now is 10.5 secs Computing kpt #: 100 total cpu time spent up to now is 10.6 secs Computing kpt #: 101 total cpu time spent up to now is 10.6 secs Computing kpt #: 102 total cpu time spent up to now is 10.7 secs Computing kpt #: 103 total cpu time spent up to now is 10.7 secs Computing kpt #: 104 total cpu time spent up to now is 10.8 secs Computing kpt #: 105 total cpu time spent up to now is 10.9 secs Computing kpt #: 106 total cpu time spent up to now is 10.9 secs Computing kpt #: 107 total cpu time spent up to now is 11.0 secs Computing kpt #: 108 total cpu time spent up to now is 11.1 secs Computing kpt #: 109 total cpu time spent up to now is 11.1 secs Computing kpt #: 110 total cpu time spent up to now is 11.2 secs Computing kpt #: 111 total cpu time spent up to now is 11.2 secs Computing kpt #: 112 total cpu time spent up to now is 11.3 secs Computing kpt #: 113 total cpu time spent up to now is 11.4 secs Computing kpt #: 114 total cpu time spent up to now is 11.4 secs Computing kpt #: 115 total cpu time spent up to now is 11.5 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.7 secs Computing kpt #: 120 total cpu time spent up to now is 11.8 secs Computing kpt #: 121 total cpu time spent up to now is 11.8 secs Computing kpt #: 122 total cpu time spent up to now is 11.9 secs Computing kpt #: 123 total cpu time spent up to now is 11.9 secs Computing kpt #: 124 total cpu time spent up to now is 12.0 secs Computing kpt #: 125 total cpu time spent up to now is 12.1 secs Computing kpt #: 126 total cpu time spent up to now is 12.1 secs Computing kpt #: 127 total cpu time spent up to now is 12.2 secs Computing kpt #: 128 total cpu time spent up to now is 12.2 secs Computing kpt #: 129 total cpu time spent up to now is 12.3 secs Computing kpt #: 130 total cpu time spent up to now is 12.3 secs Computing kpt #: 131 total cpu time spent up to now is 12.4 secs Computing kpt #: 132 total cpu time spent up to now is 12.5 secs Computing kpt #: 133 total cpu time spent up to now is 12.5 secs Computing kpt #: 134 total cpu time spent up to now is 12.6 secs Computing kpt #: 135 total cpu time spent up to now is 12.6 secs Computing kpt #: 136 total cpu time spent up to now is 12.7 secs Computing kpt #: 137 total cpu time spent up to now is 12.8 secs Computing kpt #: 138 total cpu time spent up to now is 12.9 secs Computing kpt #: 139 total cpu time spent up to now is 12.9 secs Computing kpt #: 140 total cpu time spent up to now is 13.0 secs Computing kpt #: 141 total cpu time spent up to now is 13.1 secs Computing kpt #: 142 total cpu time spent up to now is 13.2 secs Computing kpt #: 143 total cpu time spent up to now is 13.3 secs Computing kpt #: 144 total cpu time spent up to now is 13.3 secs Computing kpt #: 145 total cpu time spent up to now is 13.4 secs Computing kpt #: 146 total cpu time spent up to now is 13.5 secs Computing kpt #: 147 total cpu time spent up to now is 13.6 secs Computing kpt #: 148 total cpu time spent up to now is 13.7 secs Computing kpt #: 149 total cpu time spent up to now is 13.8 secs Computing kpt #: 150 total cpu time spent up to now is 13.9 secs Computing kpt #: 151 total cpu time spent up to now is 14.1 secs Computing kpt #: 152 total cpu time spent up to now is 14.2 secs Computing kpt #: 153 total cpu time spent up to now is 14.3 secs Computing kpt #: 154 total cpu time spent up to now is 14.4 secs Computing kpt #: 155 total cpu time spent up to now is 14.5 secs Computing kpt #: 156 total cpu time spent up to now is 14.6 secs Computing kpt #: 157 total cpu time spent up to now is 14.7 secs Computing kpt #: 158 total cpu time spent up to now is 14.8 secs Computing kpt #: 159 total cpu time spent up to now is 14.9 secs Computing kpt #: 160 total cpu time spent up to now is 15.0 secs Computing kpt #: 161 total cpu time spent up to now is 15.1 secs Computing kpt #: 162 total cpu time spent up to now is 15.2 secs Computing kpt #: 163 total cpu time spent up to now is 15.3 secs Computing kpt #: 164 total cpu time spent up to now is 15.4 secs Computing kpt #: 165 total cpu time spent up to now is 15.5 secs Computing kpt #: 166 total cpu time spent up to now is 15.6 secs Computing kpt #: 167 total cpu time spent up to now is 15.7 secs Computing kpt #: 168 total cpu time spent up to now is 15.8 secs Computing kpt #: 169 total cpu time spent up to now is 15.9 secs Computing kpt #: 170 total cpu time spent up to now is 16.0 secs Computing kpt #: 171 total cpu time spent up to now is 16.1 secs Computing kpt #: 172 total cpu time spent up to now is 16.2 secs Computing kpt #: 173 total cpu time spent up to now is 16.2 secs Computing kpt #: 174 total cpu time spent up to now is 16.3 secs Computing kpt #: 175 total cpu time spent up to now is 16.4 secs Computing kpt #: 176 total cpu time spent up to now is 16.5 secs Computing kpt #: 177 total cpu time spent up to now is 16.6 secs Computing kpt #: 178 total cpu time spent up to now is 16.7 secs Computing kpt #: 179 total cpu time spent up to now is 16.8 secs Computing kpt #: 180 total cpu time spent up to now is 16.9 secs Computing kpt #: 181 total cpu time spent up to now is 17.0 secs Computing kpt #: 182 total cpu time spent up to now is 17.1 secs Computing kpt #: 183 total cpu time spent up to now is 17.2 secs Computing kpt #: 184 total cpu time spent up to now is 17.3 secs Computing kpt #: 185 total cpu time spent up to now is 17.4 secs Computing kpt #: 186 total cpu time spent up to now is 17.5 secs Computing kpt #: 187 total cpu time spent up to now is 17.6 secs Computing kpt #: 188 total cpu time spent up to now is 17.7 secs Computing kpt #: 189 total cpu time spent up to now is 17.7 secs Computing kpt #: 190 total cpu time spent up to now is 17.8 secs Computing kpt #: 191 total cpu time spent up to now is 17.9 secs Computing kpt #: 192 total cpu time spent up to now is 18.0 secs Computing kpt #: 193 total cpu time spent up to now is 18.1 secs Computing kpt #: 194 total cpu time spent up to now is 18.2 secs Computing kpt #: 195 total cpu time spent up to now is 18.2 secs Computing kpt #: 196 total cpu time spent up to now is 18.3 secs Computing kpt #: 197 total cpu time spent up to now is 18.4 secs Computing kpt #: 198 total cpu time spent up to now is 18.4 secs Computing kpt #: 199 total cpu time spent up to now is 18.5 secs Computing kpt #: 200 total cpu time spent up to now is 18.6 secs Computing kpt #: 201 total cpu time spent up to now is 18.6 secs Computing kpt #: 202 total cpu time spent up to now is 18.7 secs Computing kpt #: 203 total cpu time spent up to now is 18.8 secs Computing kpt #: 204 total cpu time spent up to now is 18.9 secs Computing kpt #: 205 total cpu time spent up to now is 18.9 secs Computing kpt #: 206 total cpu time spent up to now is 19.0 secs Computing kpt #: 207 total cpu time spent up to now is 19.0 secs Computing kpt #: 208 total cpu time spent up to now is 19.1 secs Computing kpt #: 209 total cpu time spent up to now is 19.2 secs Computing kpt #: 210 total cpu time spent up to now is 19.2 secs Computing kpt #: 211 total cpu time spent up to now is 19.3 secs Computing kpt #: 212 total cpu time spent up to now is 19.4 secs Computing kpt #: 213 total cpu time spent up to now is 19.4 secs Computing kpt #: 214 total cpu time spent up to now is 19.5 secs Computing kpt #: 215 total cpu time spent up to now is 19.5 secs Computing kpt #: 216 total cpu time spent up to now is 19.6 secs Computing kpt #: 217 total cpu time spent up to now is 19.7 secs Computing kpt #: 218 total cpu time spent up to now is 19.7 secs Computing kpt #: 219 total cpu time spent up to now is 19.8 secs Computing kpt #: 220 total cpu time spent up to now is 19.9 secs Computing kpt #: 221 total cpu time spent up to now is 19.9 secs Computing kpt #: 222 total cpu time spent up to now is 20.0 secs Computing kpt #: 223 total cpu time spent up to now is 20.0 secs Computing kpt #: 224 total cpu time spent up to now is 20.1 secs Computing kpt #: 225 total cpu time spent up to now is 20.1 secs Computing kpt #: 226 total cpu time spent up to now is 20.2 secs Computing kpt #: 227 total cpu time spent up to now is 20.3 secs Computing kpt #: 228 total cpu time spent up to now is 20.3 secs Computing kpt #: 229 total cpu time spent up to now is 20.4 secs Computing kpt #: 230 total cpu time spent up to now is 20.4 secs Computing kpt #: 231 total cpu time spent up to now is 20.5 secs Computing kpt #: 232 total cpu time spent up to now is 20.6 secs Computing kpt #: 233 total cpu time spent up to now is 20.6 secs Computing kpt #: 234 total cpu time spent up to now is 20.7 secs Computing kpt #: 235 total cpu time spent up to now is 20.7 secs Computing kpt #: 236 total cpu time spent up to now is 20.8 secs Computing kpt #: 237 total cpu time spent up to now is 20.8 secs Computing kpt #: 238 total cpu time spent up to now is 20.9 secs Computing kpt #: 239 total cpu time spent up to now is 21.0 secs Computing kpt #: 240 total cpu time spent up to now is 21.0 secs Computing kpt #: 241 total cpu time spent up to now is 21.1 secs Computing kpt #: 242 total cpu time spent up to now is 21.2 secs Computing kpt #: 243 total cpu time spent up to now is 21.2 secs Computing kpt #: 244 total cpu time spent up to now is 21.3 secs Computing kpt #: 245 total cpu time spent up to now is 21.3 secs Computing kpt #: 246 total cpu time spent up to now is 21.4 secs Computing kpt #: 247 total cpu time spent up to now is 21.5 secs Computing kpt #: 248 total cpu time spent up to now is 21.5 secs Computing kpt #: 249 total cpu time spent up to now is 21.6 secs Computing kpt #: 250 total cpu time spent up to now is 21.7 secs Computing kpt #: 251 total cpu time spent up to now is 21.7 secs Computing kpt #: 252 total cpu time spent up to now is 21.8 secs Computing kpt #: 253 total cpu time spent up to now is 21.9 secs Computing kpt #: 254 total cpu time spent up to now is 21.9 secs Computing kpt #: 255 total cpu time spent up to now is 22.0 secs Computing kpt #: 256 total cpu time spent up to now is 22.0 secs Computing kpt #: 257 total cpu time spent up to now is 22.1 secs Computing kpt #: 258 total cpu time spent up to now is 22.2 secs Computing kpt #: 259 total cpu time spent up to now is 22.2 secs Computing kpt #: 260 total cpu time spent up to now is 22.3 secs Computing kpt #: 261 total cpu time spent up to now is 22.3 secs Computing kpt #: 262 total cpu time spent up to now is 22.4 secs Computing kpt #: 263 total cpu time spent up to now is 22.5 secs Computing kpt #: 264 total cpu time spent up to now is 22.5 secs Computing kpt #: 265 total cpu time spent up to now is 22.6 secs Computing kpt #: 266 total cpu time spent up to now is 22.6 secs Computing kpt #: 267 total cpu time spent up to now is 22.7 secs Computing kpt #: 268 total cpu time spent up to now is 22.8 secs Computing kpt #: 269 total cpu time spent up to now is 22.8 secs Computing kpt #: 270 total cpu time spent up to now is 22.9 secs Computing kpt #: 271 total cpu time spent up to now is 22.9 secs Computing kpt #: 272 total cpu time spent up to now is 23.0 secs Computing kpt #: 273 total cpu time spent up to now is 23.0 secs Computing kpt #: 274 total cpu time spent up to now is 23.1 secs Computing kpt #: 275 total cpu time spent up to now is 23.2 secs Computing kpt #: 276 total cpu time spent up to now is 23.2 secs Computing kpt #: 277 total cpu time spent up to now is 23.3 secs Computing kpt #: 278 total cpu time spent up to now is 23.3 secs Computing kpt #: 279 total cpu time spent up to now is 23.4 secs Computing kpt #: 280 total cpu time spent up to now is 23.5 secs Computing kpt #: 281 total cpu time spent up to now is 23.5 secs Computing kpt #: 282 total cpu time spent up to now is 23.6 secs Computing kpt #: 283 total cpu time spent up to now is 23.6 secs Computing kpt #: 284 total cpu time spent up to now is 23.7 secs Computing kpt #: 285 total cpu time spent up to now is 23.8 secs Computing kpt #: 286 total cpu time spent up to now is 23.8 secs Computing kpt #: 287 total cpu time spent up to now is 23.9 secs Computing kpt #: 288 total cpu time spent up to now is 24.0 secs Computing kpt #: 289 total cpu time spent up to now is 24.0 secs Computing kpt #: 290 total cpu time spent up to now is 24.1 secs Computing kpt #: 291 total cpu time spent up to now is 24.1 secs Computing kpt #: 292 total cpu time spent up to now is 24.2 secs Computing kpt #: 293 total cpu time spent up to now is 24.3 secs Computing kpt #: 294 total cpu time spent up to now is 24.3 secs Computing kpt #: 295 total cpu time spent up to now is 24.4 secs Computing kpt #: 296 total cpu time spent up to now is 24.5 secs Computing kpt #: 297 total cpu time spent up to now is 24.5 secs Computing kpt #: 298 total cpu time spent up to now is 24.6 secs Computing kpt #: 299 total cpu time spent up to now is 24.6 secs Computing kpt #: 300 total cpu time spent up to now is 24.7 secs Computing kpt #: 301 total cpu time spent up to now is 24.8 secs Computing kpt #: 302 total cpu time spent up to now is 24.8 secs Computing kpt #: 303 total cpu time spent up to now is 24.9 secs Computing kpt #: 304 total cpu time spent up to now is 24.9 secs Computing kpt #: 305 total cpu time spent up to now is 25.0 secs Computing kpt #: 306 total cpu time spent up to now is 25.1 secs Computing kpt #: 307 total cpu time spent up to now is 25.1 secs Computing kpt #: 308 total cpu time spent up to now is 25.2 secs Computing kpt #: 309 total cpu time spent up to now is 25.2 secs Computing kpt #: 310 total cpu time spent up to now is 25.3 secs Computing kpt #: 311 total cpu time spent up to now is 25.4 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 25.5 secs Computing kpt #: 314 total cpu time spent up to now is 25.6 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 25.7 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 25.9 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 26.1 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 26.3 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 26.5 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 26.6 secs Computing kpt #: 333 total cpu time spent up to now is 26.7 secs Computing kpt #: 334 total cpu time spent up to now is 26.7 secs Computing kpt #: 335 total cpu time spent up to now is 26.8 secs Computing kpt #: 336 total cpu time spent up to now is 26.9 secs Computing kpt #: 337 total cpu time spent up to now is 26.9 secs Computing kpt #: 338 total cpu time spent up to now is 27.0 secs Computing kpt #: 339 total cpu time spent up to now is 27.0 secs Computing kpt #: 340 total cpu time spent up to now is 27.1 secs Computing kpt #: 341 total cpu time spent up to now is 27.2 secs Computing kpt #: 342 total cpu time spent up to now is 27.2 secs Computing kpt #: 343 total cpu time spent up to now is 27.3 secs Computing kpt #: 344 total cpu time spent up to now is 27.4 secs Computing kpt #: 345 total cpu time spent up to now is 27.4 secs Computing kpt #: 346 total cpu time spent up to now is 27.5 secs Computing kpt #: 347 total cpu time spent up to now is 27.5 secs Computing kpt #: 348 total cpu time spent up to now is 27.6 secs Computing kpt #: 349 total cpu time spent up to now is 27.7 secs Computing kpt #: 350 total cpu time spent up to now is 27.8 secs Computing kpt #: 351 total cpu time spent up to now is 27.9 secs Computing kpt #: 352 total cpu time spent up to now is 28.0 secs Computing kpt #: 353 total cpu time spent up to now is 28.1 secs Computing kpt #: 354 total cpu time spent up to now is 28.1 secs Computing kpt #: 355 total cpu time spent up to now is 28.2 secs Computing kpt #: 356 total cpu time spent up to now is 28.3 secs Computing kpt #: 357 total cpu time spent up to now is 28.4 secs Computing kpt #: 358 total cpu time spent up to now is 28.5 secs Computing kpt #: 359 total cpu time spent up to now is 28.5 secs Computing kpt #: 360 total cpu time spent up to now is 28.6 secs Computing kpt #: 361 total cpu time spent up to now is 28.7 secs Computing kpt #: 362 total cpu time spent up to now is 28.8 secs Computing kpt #: 363 total cpu time spent up to now is 28.9 secs Computing kpt #: 364 total cpu time spent up to now is 29.0 secs Computing kpt #: 365 total cpu time spent up to now is 29.1 secs Computing kpt #: 366 total cpu time spent up to now is 29.2 secs ethr = 1.25E-07, avg # of iterations = 16.5 total cpu time spent up to now is 29.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -13.9191 -13.9191 -1.1352 -1.1352 -1.0023 -1.0023 -0.4387 -0.4387 -0.4387 -0.4387 9.4627 9.4627 10.7719 10.7719 10.7719 10.7719 k = 0.0091-0.0052 0.0074 ( 1917 PWs) bands (ev): -13.9188 -13.9188 -1.1566 -1.1566 -0.9880 -0.9880 -0.4393 -0.4393 -0.4321 -0.4321 9.4604 9.4604 10.7658 10.7658 10.7729 10.7729 k = 0.0182-0.0105 0.0148 ( 1917 PWs) bands (ev): -13.9178 -13.9178 -1.2049 -1.2049 -0.9607 -0.9607 -0.4413 -0.4413 -0.4127 -0.4127 9.4536 9.4536 10.7476 10.7476 10.7760 10.7761 k = 0.0273-0.0157 0.0223 ( 1917 PWs) bands (ev): -13.9162 -13.9162 -1.2643 -1.2643 -0.9351 -0.9351 -0.4446 -0.4446 -0.3815 -0.3815 9.4423 9.4423 10.7179 10.7179 10.7812 10.7813 k = 0.0364-0.0210 0.0297 ( 1917 PWs) bands (ev): -13.9139 -13.9139 -1.3292 -1.3292 -0.9153 -0.9153 -0.4493 -0.4493 -0.3402 -0.3402 9.4263 9.4263 10.6776 10.6776 10.7885 10.7886 k = 0.0455-0.0262 0.0371 ( 1917 PWs) bands (ev): -13.9109 -13.9109 -1.3971 -1.3971 -0.9018 -0.9018 -0.4551 -0.4551 -0.2909 -0.2909 9.4057 9.4057 10.6277 10.6277 10.7980 10.7980 k = 0.0545-0.0315 0.0445 ( 1925 PWs) bands (ev): -13.9074 -13.9074 -1.4667 -1.4667 -0.8939 -0.8939 -0.4623 -0.4623 -0.2358 -0.2358 9.3804 9.3804 10.5693 10.5693 10.8094 10.8094 k = 0.0636-0.0367 0.0520 ( 1925 PWs) bands (ev): -13.9032 -13.9032 -1.5368 -1.5368 -0.8906 -0.8906 -0.4707 -0.4707 -0.1769 -0.1769 9.3506 9.3506 10.5039 10.5039 10.8231 10.8231 k = 0.0727-0.0420 0.0594 ( 1917 PWs) bands (ev): -13.8984 -13.8984 -1.6070 -1.6070 -0.8910 -0.8910 -0.4802 -0.4802 -0.1160 -0.1160 9.3164 9.3164 10.4324 10.4324 10.8390 10.8391 k = 0.0818-0.0472 0.0668 ( 1917 PWs) bands (ev): -13.8930 -13.8930 -1.6767 -1.6767 -0.8944 -0.8944 -0.4909 -0.4909 -0.0544 -0.0544 9.2781 9.2781 10.3560 10.3560 10.8571 10.8571 k = 0.0909-0.0525 0.0742 ( 1925 PWs) bands (ev): -13.8870 -13.8870 -1.7456 -1.7456 -0.9003 -0.9003 -0.5027 -0.5027 0.0067 0.0067 9.2363 9.2363 10.2757 10.2757 10.8773 10.8773 k = 0.1000-0.0577 0.0816 ( 1925 PWs) bands (ev): -13.8805 -13.8805 -1.8134 -1.8134 -0.9082 -0.9082 -0.5156 -0.5156 0.0663 0.0663 9.1915 9.1915 10.1924 10.1924 10.8999 10.8999 k = 0.1091-0.0630 0.0891 ( 1921 PWs) bands (ev): -13.8734 -13.8734 -1.8797 -1.8797 -0.9179 -0.9179 -0.5294 -0.5294 0.1236 0.1236 9.1447 9.1447 10.1069 10.1069 10.9248 10.9248 k = 0.1182-0.0682 0.0965 ( 1929 PWs) bands (ev): -13.8658 -13.8658 -1.9445 -1.9445 -0.9290 -0.9290 -0.5442 -0.5442 0.1779 0.1779 9.0967 9.0967 10.0197 10.0197 10.9518 10.9518 k = 0.1273-0.0735 0.1039 ( 1936 PWs) bands (ev): -13.8578 -13.8578 -2.0074 -2.0074 -0.9414 -0.9414 -0.5599 -0.5599 0.2285 0.2285 9.0488 9.0488 9.9314 9.9314 10.9812 10.9812 k = 0.1364-0.0787 0.1113 ( 1936 PWs) bands (ev): -13.8492 -13.8492 -2.0684 -2.0684 -0.9550 -0.9550 -0.5763 -0.5763 0.2749 0.2749 9.0020 9.0020 9.8428 9.8428 11.0130 11.0130 k = 0.1455-0.0840 0.1188 ( 1944 PWs) bands (ev): -13.8402 -13.8402 -2.1272 -2.1272 -0.9695 -0.9695 -0.5936 -0.5936 0.3165 0.3165 8.9576 8.9576 9.7541 9.7541 11.0470 11.0470 k = 0.1545-0.0892 0.1262 ( 1936 PWs) bands (ev): -13.8308 -13.8308 -2.1838 -2.1838 -0.9849 -0.9849 -0.6114 -0.6114 0.3528 0.3528 8.9168 8.9168 9.6657 9.6657 11.0836 11.0836 k = 0.1636-0.0945 0.1336 ( 1936 PWs) bands (ev): -13.8210 -13.8210 -2.2380 -2.2380 -1.0010 -1.0010 -0.6299 -0.6299 0.3834 0.3834 8.8806 8.8806 9.5779 9.5779 11.1225 11.1225 k = 0.1727-0.0997 0.1410 ( 1936 PWs) bands (ev): -13.8108 -13.8108 -2.2898 -2.2898 -1.0178 -1.0178 -0.6490 -0.6490 0.4079 0.4079 8.8501 8.8501 9.4910 9.4910 11.1638 11.1638 k = 0.1818-0.1050 0.1485 ( 1944 PWs) bands (ev): -13.8003 -13.8003 -2.3391 -2.3391 -1.0352 -1.0352 -0.6685 -0.6685 0.4261 0.4261 8.8263 8.8263 9.4051 9.4051 11.2074 11.2074 k = 0.1909-0.1102 0.1559 ( 1936 PWs) bands (ev): -13.7895 -13.7895 -2.3857 -2.3857 -1.0530 -1.0530 -0.6883 -0.6883 0.4376 0.4376 8.8099 8.8099 9.3207 9.3207 11.2535 11.2535 k = 0.2000-0.1155 0.1633 ( 1936 PWs) bands (ev): -13.7785 -13.7785 -2.4297 -2.4297 -1.0712 -1.0712 -0.7086 -0.7086 0.4422 0.4422 8.8017 8.8017 9.2377 9.2377 11.3020 11.3020 k = 0.2091-0.1207 0.1707 ( 1936 PWs) bands (ev): -13.7672 -13.7672 -2.4708 -2.4708 -1.0897 -1.0897 -0.7290 -0.7290 0.4400 0.4400 8.8020 8.8020 9.1563 9.1563 11.3527 11.3527 k = 0.2182-0.1260 0.1781 ( 1940 PWs) bands (ev): -13.7558 -13.7558 -2.5092 -2.5092 -1.1085 -1.1085 -0.7497 -0.7497 0.4309 0.4309 8.8113 8.8113 9.0768 9.0768 11.4058 11.4058 k = 0.2273-0.1312 0.1856 ( 1940 PWs) bands (ev): -13.7442 -13.7442 -2.5447 -2.5447 -1.1274 -1.1274 -0.7704 -0.7704 0.4150 0.4150 8.8299 8.8299 8.9991 8.9991 11.4612 11.4612 k = 0.2364-0.1365 0.1930 ( 1936 PWs) bands (ev): -13.7325 -13.7325 -2.5773 -2.5773 -1.1463 -1.1463 -0.7912 -0.7912 0.3923 0.3923 8.8578 8.8578 8.9234 8.9234 11.5188 11.5188 k = 0.2455-0.1417 0.2004 ( 1928 PWs) bands (ev): -13.7207 -13.7207 -2.6070 -2.6070 -1.1653 -1.1653 -0.8119 -0.8119 0.3633 0.3633 8.8498 8.8498 8.8950 8.8950 11.5787 11.5787 k = 0.2545-0.1470 0.2078 ( 1924 PWs) bands (ev): -13.7089 -13.7089 -2.6336 -2.6336 -1.1842 -1.1842 -0.8326 -0.8326 0.3280 0.3280 8.7783 8.7783 8.9413 8.9413 11.6407 11.6407 k = 0.2636-0.1522 0.2153 ( 1940 PWs) bands (ev): -13.6971 -13.6971 -2.6574 -2.6574 -1.2030 -1.2030 -0.8531 -0.8531 0.2868 0.2868 8.7089 8.7089 8.9965 8.9965 11.7046 11.7046 k = 0.2727-0.1575 0.2227 ( 1940 PWs) bands (ev): -13.6853 -13.6853 -2.6781 -2.6781 -1.2215 -1.2215 -0.8734 -0.8734 0.2402 0.2402 8.6419 8.6419 9.0603 9.0603 11.7706 11.7706 k = 0.2818-0.1627 0.2301 ( 1940 PWs) bands (ev): -13.6736 -13.6736 -2.6958 -2.6958 -1.2398 -1.2398 -0.8934 -0.8934 0.1887 0.1887 8.5773 8.5773 9.1322 9.1322 11.8386 11.8386 k = 0.2909-0.1680 0.2375 ( 1948 PWs) bands (ev): -13.6620 -13.6620 -2.7105 -2.7105 -1.2578 -1.2578 -0.9130 -0.9130 0.1326 0.1326 8.5150 8.5150 9.2117 9.2117 11.9084 11.9084 k = 0.3000-0.1732 0.2449 ( 1948 PWs) bands (ev): -13.6506 -13.6506 -2.7222 -2.7222 -1.2753 -1.2753 -0.9322 -0.9322 0.0725 0.0725 8.4552 8.4552 9.2983 9.2983 11.9798 11.9798 k = 0.3091-0.1785 0.2524 ( 1948 PWs) bands (ev): -13.6394 -13.6394 -2.7310 -2.7310 -1.2924 -1.2924 -0.9510 -0.9510 0.0089 0.0089 8.3979 8.3979 9.3913 9.3913 12.0527 12.0527 k = 0.3182-0.1837 0.2598 ( 1948 PWs) bands (ev): -13.6284 -13.6284 -2.7369 -2.7369 -1.3090 -1.3090 -0.9693 -0.9693 -0.0577 -0.0577 8.3430 8.3430 9.4902 9.4902 12.1258 12.1259 k = 0.3273-0.1890 0.2672 ( 1948 PWs) bands (ev): -13.6177 -13.6177 -2.7400 -2.7400 -1.3250 -1.3250 -0.9870 -0.9870 -0.1268 -0.1268 8.2907 8.2907 9.5942 9.5942 12.1833 12.1833 k = 0.3364-0.1942 0.2746 ( 1948 PWs) bands (ev): -13.6073 -13.6073 -2.7402 -2.7402 -1.3404 -1.3404 -1.0040 -1.0040 -0.1979 -0.1979 8.2409 8.2409 9.7025 9.7025 12.2329 12.2329 k = 0.3455-0.1994 0.2821 ( 1944 PWs) bands (ev): -13.5972 -13.5972 -2.7378 -2.7378 -1.3551 -1.3551 -1.0204 -1.0204 -0.2703 -0.2703 8.1937 8.1937 9.8143 9.8143 12.2820 12.2820 k = 0.3545-0.2047 0.2895 ( 1940 PWs) bands (ev): -13.5875 -13.5875 -2.7328 -2.7328 -1.3690 -1.3690 -1.0362 -1.0362 -0.3437 -0.3437 8.1491 8.1491 9.9289 9.9289 12.3308 12.3308 k = 0.3636-0.2099 0.2969 ( 1944 PWs) bands (ev): -13.5783 -13.5783 -2.7254 -2.7254 -1.3822 -1.3822 -1.0511 -1.0511 -0.4175 -0.4175 8.1072 8.1072 10.0452 10.0452 12.3789 12.3789 k = 0.3727-0.2152 0.3043 ( 1944 PWs) bands (ev): -13.5694 -13.5694 -2.7157 -2.7157 -1.3945 -1.3945 -1.0653 -1.0653 -0.4911 -0.4911 8.0678 8.0678 10.1625 10.1625 12.4261 12.4261 k = 0.3818-0.2204 0.3118 ( 1944 PWs) bands (ev): -13.5611 -13.5611 -2.7038 -2.7038 -1.4058 -1.4058 -1.0787 -1.0787 -0.5642 -0.5642 8.0312 8.0312 10.2796 10.2796 12.4720 12.4720 k = 0.3909-0.2257 0.3192 ( 1944 PWs) bands (ev): -13.5532 -13.5532 -2.6902 -2.6902 -1.4162 -1.4162 -1.0912 -1.0912 -0.6360 -0.6360 7.9971 7.9971 10.3955 10.3955 12.5163 12.5163 k = 0.4000-0.2309 0.3266 ( 1936 PWs) bands (ev): -13.5459 -13.5459 -2.6750 -2.6750 -1.4255 -1.4255 -1.1028 -1.1028 -0.7061 -0.7061 7.9658 7.9658 10.5091 10.5091 12.5586 12.5586 k = 0.4091-0.2362 0.3340 ( 1936 PWs) bands (ev): -13.5391 -13.5391 -2.6585 -2.6585 -1.4337 -1.4337 -1.1135 -1.1135 -0.7740 -0.7740 7.9372 7.9372 10.6193 10.6193 12.5987 12.5987 k = 0.4182-0.2414 0.3414 ( 1928 PWs) bands (ev): -13.5329 -13.5329 -2.6411 -2.6411 -1.4408 -1.4408 -1.1232 -1.1232 -0.8390 -0.8390 7.9112 7.9112 10.7248 10.7248 12.6363 12.6363 k = 0.4273-0.2467 0.3489 ( 1928 PWs) bands (ev): -13.5272 -13.5272 -2.6233 -2.6233 -1.4466 -1.4466 -1.1320 -1.1320 -0.9006 -0.9006 7.8880 7.8880 10.8242 10.8242 12.6708 12.6708 k = 0.4364-0.2519 0.3563 ( 1924 PWs) bands (ev): -13.5222 -13.5222 -2.6055 -2.6055 -1.4511 -1.4511 -1.1399 -1.1399 -0.9580 -0.9580 7.8675 7.8675 10.9163 10.9163 12.7021 12.7021 k = 0.4455-0.2572 0.3637 ( 1924 PWs) bands (ev): -13.5179 -13.5179 -2.5884 -2.5884 -1.4544 -1.4544 -1.1467 -1.1467 -1.0106 -1.0106 7.8497 7.8497 10.9997 10.9997 12.7298 12.7298 k = 0.4545-0.2624 0.3711 ( 1924 PWs) bands (ev): -13.5141 -13.5141 -2.5723 -2.5723 -1.4564 -1.4564 -1.1525 -1.1525 -1.0576 -1.0576 7.8346 7.8346 11.0732 11.0732 12.7538 12.7538 k = 0.4636-0.2677 0.3786 ( 1936 PWs) bands (ev): -13.5111 -13.5111 -2.5581 -2.5581 -1.4573 -1.4573 -1.1572 -1.1572 -1.0982 -1.0982 7.8222 7.8222 11.1353 11.1353 12.7736 12.7736 k = 0.4727-0.2729 0.3860 ( 1944 PWs) bands (ev): -13.5087 -13.5087 -2.5463 -2.5463 -1.4573 -1.4573 -1.1609 -1.1609 -1.1313 -1.1313 7.8126 7.8126 11.1849 11.1849 12.7893 12.7893 k = 0.4818-0.2782 0.3934 ( 1944 PWs) bands (ev): -13.5070 -13.5070 -2.5373 -2.5373 -1.4568 -1.4568 -1.1636 -1.1636 -1.1560 -1.1560 7.8057 7.8057 11.2212 11.2212 12.8006 12.8006 k = 0.4909-0.2834 0.4008 ( 1944 PWs) bands (ev): -13.5059 -13.5059 -2.5318 -2.5318 -1.4562 -1.4562 -1.1713 -1.1713 -1.1652 -1.1652 7.8016 7.8016 11.2432 11.2432 12.8075 12.8075 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -13.5056 -13.5056 -2.5299 -2.5299 -1.4560 -1.4560 -1.1766 -1.1766 -1.1657 -1.1657 7.8002 7.8002 11.2506 11.2506 12.8095 12.8095 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -13.5056 -13.5056 -2.5299 -2.5299 -1.4560 -1.4560 -1.1766 -1.1766 -1.1657 -1.1657 7.8002 7.8002 11.2506 11.2506 12.8095 12.8095 k = 0.5000-0.2784 0.4155 ( 1948 PWs) bands (ev): -13.5056 -13.5056 -2.5293 -2.5293 -1.4661 -1.4661 -1.2203 -1.2203 -1.1114 -1.1114 7.8029 7.8029 11.2476 11.2476 12.7831 12.7831 k = 0.5000-0.2681 0.4228 ( 1944 PWs) bands (ev): -13.5055 -13.5055 -2.5274 -2.5274 -1.4952 -1.4952 -1.2569 -1.2569 -1.0447 -1.0447 7.8109 7.8109 11.2384 11.2384 12.7101 12.7101 k = 0.5000-0.2577 0.4301 ( 1938 PWs) bands (ev): -13.5054 -13.5054 -2.5242 -2.5242 -1.5389 -1.5389 -1.2831 -1.2831 -0.9731 -0.9731 7.8241 7.8241 11.2232 11.2232 12.6040 12.6040 k = 0.5000-0.2474 0.4374 ( 1930 PWs) bands (ev): -13.5053 -13.5053 -2.5199 -2.5199 -1.5915 -1.5915 -1.3030 -1.3030 -0.8983 -0.8983 7.8426 7.8426 11.2020 11.2020 12.4758 12.4758 k = 0.5000-0.2371 0.4447 ( 1926 PWs) bands (ev): -13.5051 -13.5051 -2.5143 -2.5143 -1.6483 -1.6483 -1.3200 -1.3200 -0.8214 -0.8214 7.8662 7.8662 11.1749 11.1749 12.3331 12.3331 k = 0.5000-0.2268 0.4520 ( 1926 PWs) bands (ev): -13.5049 -13.5049 -2.5077 -2.5077 -1.7065 -1.7065 -1.3364 -1.3364 -0.7431 -0.7431 7.8949 7.8949 11.1421 11.1421 12.1810 12.1810 k = 0.5000-0.2165 0.4593 ( 1928 PWs) bands (ev): -13.5047 -13.5047 -2.5000 -2.5000 -1.7644 -1.7644 -1.3532 -1.3532 -0.6641 -0.6641 7.9285 7.9285 11.1038 11.1038 12.0232 12.0232 k = 0.5000-0.2062 0.4666 ( 1928 PWs) bands (ev): -13.5044 -13.5044 -2.4913 -2.4913 -1.8211 -1.8211 -1.3709 -1.3709 -0.5848 -0.5848 7.9670 7.9670 11.0601 11.0601 11.8627 11.8627 k = 0.5000-0.1959 0.4739 ( 1932 PWs) bands (ev): -13.5042 -13.5042 -2.4818 -2.4818 -1.8758 -1.8758 -1.3898 -1.3898 -0.5055 -0.5055 8.0102 8.0102 11.0113 11.0113 11.7014 11.7014 k = 0.5000-0.1856 0.4811 ( 1932 PWs) bands (ev): -13.5039 -13.5039 -2.4717 -2.4717 -1.9280 -1.9280 -1.4100 -1.4100 -0.4268 -0.4268 8.0580 8.0580 10.9576 10.9576 11.5411 11.5411 k = 0.5000-0.1753 0.4884 ( 1930 PWs) bands (ev): -13.5035 -13.5035 -2.4612 -2.4612 -1.9772 -1.9772 -1.4315 -1.4315 -0.3490 -0.3490 8.1102 8.1102 10.8992 10.8992 11.3834 11.3834 k = 0.5000-0.1650 0.4957 ( 1928 PWs) bands (ev): -13.5032 -13.5032 -2.4506 -2.4506 -2.0228 -2.0228 -1.4543 -1.4543 -0.2724 -0.2724 8.1666 8.1666 10.8364 10.8364 11.2293 11.2293 k = 0.5000-0.1546 0.5030 ( 1924 PWs) bands (ev): -13.5029 -13.5029 -2.4406 -2.4406 -2.0643 -2.0643 -1.4783 -1.4783 -0.1976 -0.1976 8.2271 8.2271 10.7694 10.7694 11.0799 11.0799 k = 0.5000-0.1443 0.5103 ( 1912 PWs) bands (ev): -13.5025 -13.5025 -2.4317 -2.4317 -2.1008 -2.1008 -1.5033 -1.5033 -0.1248 -0.1248 8.2915 8.2915 10.6985 10.6985 10.9362 10.9363 k = 0.5000-0.1340 0.5176 ( 1916 PWs) bands (ev): -13.5022 -13.5022 -2.4249 -2.4249 -2.1315 -2.1315 -1.5292 -1.5292 -0.0545 -0.0545 8.3594 8.3594 10.6237 10.6237 10.7991 10.7991 k = 0.5000-0.1237 0.5249 ( 1912 PWs) bands (ev): -13.5019 -13.5019 -2.4213 -2.4213 -2.1550 -2.1550 -1.5560 -1.5560 0.0129 0.0129 8.4308 8.4308 10.5451 10.5451 10.6695 10.6695 k = 0.5000-0.1134 0.5322 ( 1916 PWs) bands (ev): -13.5015 -13.5015 -2.4220 -2.4220 -2.1706 -2.1706 -1.5834 -1.5834 0.0770 0.0770 8.5054 8.5054 10.4628 10.4628 10.5484 10.5484 k = 0.5000-0.1031 0.5395 ( 1914 PWs) bands (ev): -13.5012 -13.5012 -2.4274 -2.4274 -2.1777 -2.1777 -1.6112 -1.6112 0.1373 0.1373 8.5830 8.5830 10.3769 10.3769 10.4368 10.4368 k = 0.5000-0.0928 0.5468 ( 1914 PWs) bands (ev): -13.5009 -13.5009 -2.4368 -2.4368 -2.1771 -2.1771 -1.6393 -1.6393 0.1935 0.1935 8.6633 8.6633 10.2881 10.2881 10.3344 10.3344 k = 0.5000-0.0825 0.5541 ( 1914 PWs) bands (ev): -13.5006 -13.5006 -2.4489 -2.4489 -2.1702 -2.1702 -1.6673 -1.6673 0.2451 0.2451 8.7460 8.7460 10.1997 10.1997 10.2391 10.2391 k = 0.5000-0.0722 0.5613 ( 1918 PWs) bands (ev): -13.5004 -13.5004 -2.4623 -2.4623 -2.1587 -2.1587 -1.6950 -1.6950 0.2917 0.2917 8.8310 8.8310 10.1147 10.1147 10.1488 10.1488 k = 0.5000-0.0619 0.5686 ( 1920 PWs) bands (ev): -13.5001 -13.5001 -2.4756 -2.4756 -2.1442 -2.1442 -1.7221 -1.7221 0.3330 0.3330 8.9180 8.9180 10.0315 10.0315 10.0654 10.0654 k = 0.5000-0.0515 0.5759 ( 1916 PWs) bands (ev): -13.4999 -13.4999 -2.4880 -2.4880 -2.1281 -2.1281 -1.7479 -1.7479 0.3685 0.3685 9.0067 9.0067 9.9449 9.9449 9.9954 9.9954 k = 0.5000-0.0412 0.5832 ( 1916 PWs) bands (ev): -13.4998 -13.4998 -2.4988 -2.4988 -2.1115 -2.1115 -1.7719 -1.7719 0.3981 0.3981 9.0966 9.0966 9.8544 9.8544 9.9398 9.9398 k = 0.5000-0.0309 0.5905 ( 1908 PWs) bands (ev): -13.4996 -13.4996 -2.5075 -2.5075 -2.0958 -2.0958 -1.7930 -1.7930 0.4214 0.4214 9.1874 9.1874 9.7625 9.7625 9.8970 9.8970 k = 0.5000-0.0206 0.5978 ( 1908 PWs) bands (ev): -13.4996 -13.4996 -2.5139 -2.5139 -2.0826 -2.0826 -1.8099 -1.8099 0.4382 0.4382 9.2779 9.2779 9.6709 9.6709 9.8664 9.8664 k = 0.5000-0.0103 0.6051 ( 1912 PWs) bands (ev): -13.4995 -13.4995 -2.5178 -2.5178 -2.0737 -2.0737 -1.8210 -1.8210 0.4483 0.4483 9.3647 9.3647 9.5833 9.5833 9.8480 9.8480 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -13.4995 -13.4995 -2.5191 -2.5191 -2.0705 -2.0705 -1.8250 -1.8250 0.4517 0.4517 9.4190 9.4190 9.5287 9.5287 9.8418 9.8418 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -13.4995 -13.4995 -2.5191 -2.5191 -2.0705 -2.0705 -1.8250 -1.8250 0.4517 0.4517 9.4190 9.4190 9.5287 9.5287 9.8418 9.8418 k = 0.4938 0.0108 0.6124 ( 1912 PWs) bands (ev): -13.4996 -13.4996 -2.5217 -2.5217 -2.0706 -2.0706 -1.8205 -1.8205 0.4504 0.4504 9.3794 9.3794 9.5582 9.5582 9.8549 9.8549 k = 0.4875 0.0217 0.6124 ( 1912 PWs) bands (ev): -13.4998 -13.4998 -2.5286 -2.5286 -2.0722 -2.0722 -1.8064 -1.8064 0.4464 0.4464 9.2999 9.2999 9.6147 9.6147 9.8871 9.8871 k = 0.4813 0.0325 0.6124 ( 1913 PWs) bands (ev): -13.5001 -13.5001 -2.5390 -2.5390 -2.0767 -2.0767 -1.7827 -1.7827 0.4396 0.4396 9.2097 9.2097 9.6765 9.6765 9.9312 9.9312 k = 0.4750 0.0433 0.6124 ( 1917 PWs) bands (ev): -13.5006 -13.5006 -2.5517 -2.5517 -2.0838 -2.0838 -1.7506 -1.7506 0.4302 0.4302 9.1170 9.1170 9.7393 9.7393 9.9838 9.9839 k = 0.4688 0.0541 0.6124 ( 1911 PWs) bands (ev): -13.5012 -13.5012 -2.5659 -2.5659 -2.0931 -2.0931 -1.7118 -1.7118 0.4182 0.4182 9.0251 9.0251 9.8017 9.8017 10.0434 10.0434 k = 0.4625 0.0650 0.6124 ( 1915 PWs) bands (ev): -13.5018 -13.5018 -2.5809 -2.5809 -2.1037 -2.1037 -1.6680 -1.6680 0.4037 0.4037 8.9358 8.9358 9.8631 9.8631 10.1090 10.1090 k = 0.4562 0.0758 0.6124 ( 1915 PWs) bands (ev): -13.5025 -13.5025 -2.5962 -2.5962 -2.1149 -2.1149 -1.6207 -1.6207 0.3868 0.3868 8.8501 8.8501 9.9229 9.9229 10.1800 10.1800 k = 0.4500 0.0866 0.6124 ( 1921 PWs) bands (ev): -13.5032 -13.5032 -2.6113 -2.6113 -2.1263 -2.1263 -1.5712 -1.5712 0.3678 0.3678 8.7687 8.7687 9.9806 9.9806 10.2562 10.2562 k = 0.4437 0.0974 0.6124 ( 1919 PWs) bands (ev): -13.5039 -13.5039 -2.6259 -2.6259 -2.1375 -2.1375 -1.5205 -1.5205 0.3469 0.3469 8.6924 8.6924 10.0358 10.0358 10.3374 10.3374 k = 0.4375 0.1083 0.6124 ( 1915 PWs) bands (ev): -13.5046 -13.5046 -2.6397 -2.6397 -2.1481 -2.1481 -1.4695 -1.4695 0.3245 0.3245 8.6216 8.6216 10.0881 10.0881 10.4234 10.4234 k = 0.4313 0.1191 0.6124 ( 1919 PWs) bands (ev): -13.5053 -13.5053 -2.6527 -2.6527 -2.1582 -2.1582 -1.4193 -1.4193 0.3011 0.3011 8.5565 8.5565 10.1370 10.1370 10.5139 10.5139 k = 0.4250 0.1299 0.6124 ( 1915 PWs) bands (ev): -13.5060 -13.5060 -2.6646 -2.6646 -2.1674 -2.1674 -1.3706 -1.3706 0.2771 0.2771 8.4976 8.4976 10.1820 10.1820 10.6089 10.6089 k = 0.4188 0.1407 0.6124 ( 1917 PWs) bands (ev): -13.5066 -13.5066 -2.6753 -2.6753 -2.1757 -2.1757 -1.3244 -1.3244 0.2531 0.2531 8.4451 8.4451 10.2229 10.2229 10.7080 10.7080 k = 0.4125 0.1516 0.6124 ( 1917 PWs) bands (ev): -13.5072 -13.5072 -2.6847 -2.6847 -2.1830 -2.1830 -1.2814 -1.2814 0.2299 0.2299 8.3993 8.3993 10.2591 10.2591 10.8110 10.8110 k = 0.4062 0.1624 0.6124 ( 1915 PWs) bands (ev): -13.5077 -13.5077 -2.6928 -2.6928 -2.1893 -2.1893 -1.2428 -1.2428 0.2082 0.2082 8.3602 8.3602 10.2904 10.2904 10.9172 10.9172 k = 0.4000 0.1732 0.6124 ( 1917 PWs) bands (ev): -13.5081 -13.5081 -2.6995 -2.6995 -2.1945 -2.1945 -1.2094 -1.2094 0.1888 0.1888 8.3280 8.3280 10.3165 10.3165 11.0258 11.0258 k = 0.3937 0.1840 0.6124 ( 1915 PWs) bands (ev): -13.5084 -13.5084 -2.7048 -2.7048 -2.1985 -2.1985 -1.1822 -1.1822 0.1727 0.1727 8.3029 8.3029 10.3371 10.3371 11.1351 11.1351 k = 0.3875 0.1949 0.6124 ( 1916 PWs) bands (ev): -13.5086 -13.5086 -2.7085 -2.7085 -2.2014 -2.2014 -1.1621 -1.1621 0.1604 0.1604 8.2849 8.2849 10.3519 10.3519 11.2409 11.2409 k = 0.3812 0.2057 0.6124 ( 1916 PWs) bands (ev): -13.5088 -13.5088 -2.7108 -2.7108 -2.2032 -2.2032 -1.1497 -1.1497 0.1528 0.1528 8.2740 8.2740 10.3609 10.3609 11.3315 11.3315 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.3685 0.2128 0.6018 ( 1910 PWs) bands (ev): -13.5103 -13.5103 -2.7626 -2.7626 -2.1804 -2.1804 -1.1295 -1.1295 0.2088 0.2088 8.2638 8.2638 10.2954 10.2954 11.2699 11.2699 k = 0.3621 0.2090 0.5913 ( 1910 PWs) bands (ev): -13.5121 -13.5121 -2.8122 -2.8122 -2.1549 -2.1549 -1.1130 -1.1130 0.2658 0.2658 8.2501 8.2501 10.2273 10.2273 11.1707 11.1707 k = 0.3556 0.2053 0.5807 ( 1906 PWs) bands (ev): -13.5141 -13.5141 -2.8598 -2.8598 -2.1275 -2.1275 -1.0960 -1.0960 0.3212 0.3212 8.2301 8.2301 10.1599 10.1599 11.0755 11.0755 k = 0.3491 0.2016 0.5701 ( 1906 PWs) bands (ev): -13.5165 -13.5165 -2.9051 -2.9051 -2.0987 -2.0987 -1.0787 -1.0787 0.3749 0.3749 8.2046 8.2046 10.0934 10.0934 10.9843 10.9843 k = 0.3427 0.1978 0.5596 ( 1902 PWs) bands (ev): -13.5192 -13.5192 -2.9478 -2.9478 -2.0685 -2.0685 -1.0610 -1.0610 0.4268 0.4268 8.1745 8.1745 10.0280 10.0280 10.8974 10.8974 k = 0.3362 0.1941 0.5490 ( 1896 PWs) bands (ev): -13.5223 -13.5223 -2.9877 -2.9877 -2.0372 -2.0372 -1.0431 -1.0431 0.4768 0.4768 8.1409 8.1409 9.9641 9.9641 10.8148 10.8148 k = 0.3297 0.1904 0.5385 ( 1897 PWs) bands (ev): -13.5258 -13.5258 -3.0247 -3.0247 -2.0049 -2.0049 -1.0249 -1.0249 0.5249 0.5249 8.1046 8.1046 9.9018 9.9018 10.7366 10.7366 k = 0.3233 0.1866 0.5279 ( 1913 PWs) bands (ev): -13.5296 -13.5296 -3.0587 -3.0587 -1.9717 -1.9717 -1.0066 -1.0066 0.5709 0.5709 8.0666 8.0666 9.8413 9.8413 10.6628 10.6628 k = 0.3168 0.1829 0.5173 ( 1917 PWs) bands (ev): -13.5339 -13.5339 -3.0895 -3.0895 -1.9376 -1.9376 -0.9882 -0.9882 0.6147 0.6147 8.0279 8.0279 9.7829 9.7829 10.5937 10.5937 k = 0.3103 0.1792 0.5068 ( 1917 PWs) bands (ev): -13.5386 -13.5386 -3.1170 -3.1170 -1.9029 -1.9029 -0.9697 -0.9697 0.6563 0.6563 7.9893 7.9893 9.7268 9.7268 10.5295 10.5295 k = 0.3039 0.1754 0.4962 ( 1921 PWs) bands (ev): -13.5436 -13.5436 -3.1412 -3.1412 -1.8675 -1.8675 -0.9511 -0.9511 0.6955 0.6955 7.9515 7.9515 9.6731 9.6731 10.4700 10.4700 k = 0.2974 0.1717 0.4857 ( 1915 PWs) bands (ev): -13.5492 -13.5492 -3.1619 -3.1619 -1.8316 -1.8316 -0.9326 -0.9326 0.7323 0.7323 7.9153 7.9153 9.6221 9.6221 10.4155 10.4155 k = 0.2909 0.1680 0.4751 ( 1923 PWs) bands (ev): -13.5551 -13.5551 -3.1792 -3.1792 -1.7952 -1.7952 -0.9142 -0.9142 0.7664 0.7664 7.8812 7.8812 9.5738 9.5738 10.3660 10.3660 k = 0.2845 0.1642 0.4646 ( 1927 PWs) bands (ev): -13.5615 -13.5615 -3.1930 -3.1930 -1.7585 -1.7585 -0.8959 -0.8959 0.7978 0.7978 7.8497 7.8497 9.5285 9.5285 10.3216 10.3216 k = 0.2780 0.1605 0.4540 ( 1929 PWs) bands (ev): -13.5683 -13.5683 -3.2032 -3.2032 -1.7215 -1.7215 -0.8778 -0.8778 0.8264 0.8264 7.8215 7.8215 9.4863 9.4863 10.2823 10.2823 k = 0.2716 0.1568 0.4434 ( 1931 PWs) bands (ev): -13.5756 -13.5756 -3.2099 -3.2099 -1.6844 -1.6844 -0.8599 -0.8599 0.8521 0.8521 7.7968 7.7968 9.4473 9.4473 10.2482 10.2482 k = 0.2651 0.1530 0.4329 ( 1931 PWs) bands (ev): -13.5832 -13.5832 -3.2129 -3.2129 -1.6471 -1.6471 -0.8422 -0.8422 0.8747 0.8747 7.7760 7.7760 9.4117 9.4117 10.2195 10.2195 k = 0.2586 0.1493 0.4223 ( 1935 PWs) bands (ev): -13.5913 -13.5913 -3.2124 -3.2124 -1.6098 -1.6098 -0.8248 -0.8248 0.8941 0.8941 7.7596 7.7596 9.3796 9.3796 10.1960 10.1960 k = 0.2522 0.1456 0.4118 ( 1923 PWs) bands (ev): -13.5997 -13.5997 -3.2082 -3.2082 -1.5726 -1.5726 -0.8077 -0.8077 0.9103 0.9103 7.7477 7.7477 9.3513 9.3513 10.1780 10.1780 k = 0.2457 0.1418 0.4012 ( 1923 PWs) bands (ev): -13.6086 -13.6086 -3.2005 -3.2005 -1.5355 -1.5355 -0.7910 -0.7910 0.9232 0.9232 7.7407 7.7407 9.3266 9.3266 10.1653 10.1653 k = 0.2392 0.1381 0.3907 ( 1927 PWs) bands (ev): -13.6178 -13.6178 -3.1892 -3.1892 -1.4987 -1.4987 -0.7747 -0.7747 0.9327 0.9327 7.7386 7.7386 9.3057 9.3057 10.1581 10.1581 k = 0.2328 0.1344 0.3801 ( 1927 PWs) bands (ev): -13.6273 -13.6273 -3.1743 -3.1743 -1.4622 -1.4622 -0.7587 -0.7587 0.9387 0.9387 7.7416 7.7416 9.2888 9.2888 10.1564 10.1564 k = 0.2263 0.1307 0.3695 ( 1927 PWs) bands (ev): -13.6371 -13.6371 -3.1560 -3.1560 -1.4262 -1.4262 -0.7432 -0.7432 0.9412 0.9412 7.7499 7.7499 9.2760 9.2760 10.1603 10.1603 k = 0.2198 0.1269 0.3590 ( 1921 PWs) bands (ev): -13.6473 -13.6473 -3.1341 -3.1341 -1.3907 -1.3907 -0.7280 -0.7280 0.9401 0.9401 7.7635 7.7635 9.2672 9.2672 10.1697 10.1697 k = 0.2134 0.1232 0.3484 ( 1919 PWs) bands (ev): -13.6577 -13.6577 -3.1088 -3.1088 -1.3558 -1.3558 -0.7133 -0.7133 0.9355 0.9355 7.7824 7.7824 9.2627 9.2627 10.1847 10.1847 k = 0.2069 0.1195 0.3379 ( 1923 PWs) bands (ev): -13.6683 -13.6683 -3.0801 -3.0801 -1.3216 -1.3216 -0.6990 -0.6990 0.9273 0.9273 7.8067 7.8067 9.2625 9.2625 10.2052 10.2052 k = 0.2004 0.1157 0.3273 ( 1927 PWs) bands (ev): -13.6791 -13.6791 -3.0481 -3.0481 -1.2882 -1.2882 -0.6852 -0.6852 0.9155 0.9155 7.8362 7.8362 9.2665 9.2665 10.2313 10.2313 k = 0.1940 0.1120 0.3167 ( 1925 PWs) bands (ev): -13.6901 -13.6901 -3.0128 -3.0128 -1.2556 -1.2556 -0.6717 -0.6717 0.9003 0.9003 7.8709 7.8709 9.2750 9.2750 10.2629 10.2629 k = 0.1875 0.1083 0.3062 ( 1929 PWs) bands (ev): -13.7012 -13.7012 -2.9744 -2.9744 -1.2240 -1.2240 -0.6587 -0.6587 0.8815 0.8815 7.9107 7.9107 9.2878 9.2878 10.3001 10.3001 k = 0.1810 0.1045 0.2956 ( 1927 PWs) bands (ev): -13.7124 -13.7124 -2.9328 -2.9328 -1.1934 -1.1934 -0.6461 -0.6461 0.8594 0.8594 7.9554 7.9554 9.3052 9.3052 10.3428 10.3428 k = 0.1746 0.1008 0.2851 ( 1931 PWs) bands (ev): -13.7236 -13.7236 -2.8882 -2.8882 -1.1640 -1.1640 -0.6338 -0.6338 0.8339 0.8339 8.0048 8.0048 9.3269 9.3269 10.3911 10.3911 k = 0.1681 0.0971 0.2745 ( 1935 PWs) bands (ev): -13.7349 -13.7349 -2.8407 -2.8407 -1.1356 -1.1356 -0.6219 -0.6219 0.8051 0.8051 8.0587 8.0587 9.3531 9.3531 10.4449 10.4449 k = 0.1616 0.0933 0.2640 ( 1935 PWs) bands (ev): -13.7461 -13.7461 -2.7904 -2.7904 -1.1086 -1.1086 -0.6104 -0.6104 0.7732 0.7732 8.1169 8.1169 9.3837 9.3837 10.5042 10.5042 k = 0.1552 0.0896 0.2534 ( 1925 PWs) bands (ev): -13.7573 -13.7573 -2.7373 -2.7373 -1.0828 -1.0828 -0.5991 -0.5991 0.7382 0.7382 8.1790 8.1790 9.4188 9.4188 10.5690 10.5690 k = 0.1487 0.0859 0.2428 ( 1929 PWs) bands (ev): -13.7684 -13.7684 -2.6817 -2.6817 -1.0584 -1.0584 -0.5882 -0.5882 0.7001 0.7001 8.2446 8.2446 9.4581 9.4581 10.6391 10.6391 k = 0.1422 0.0821 0.2323 ( 1929 PWs) bands (ev): -13.7794 -13.7794 -2.6235 -2.6235 -1.0354 -1.0354 -0.5776 -0.5776 0.6593 0.6593 8.3135 8.3135 9.5018 9.5018 10.7146 10.7146 k = 0.1358 0.0784 0.2217 ( 1929 PWs) bands (ev): -13.7901 -13.7901 -2.5629 -2.5629 -1.0138 -1.0138 -0.5672 -0.5672 0.6156 0.6156 8.3852 8.3852 9.5495 9.5495 10.7953 10.7953 k = 0.1293 0.0747 0.2112 ( 1923 PWs) bands (ev): -13.8007 -13.8007 -2.5001 -2.5001 -0.9937 -0.9937 -0.5571 -0.5571 0.5694 0.5694 8.4593 8.4593 9.6013 9.6013 10.8813 10.8813 k = 0.1228 0.0709 0.2006 ( 1929 PWs) bands (ev): -13.8110 -13.8110 -2.4352 -2.4352 -0.9751 -0.9751 -0.5472 -0.5472 0.5207 0.5207 8.5351 8.5351 9.6569 9.6569 10.9724 10.9724 k = 0.1164 0.0672 0.1900 ( 1937 PWs) bands (ev): -13.8210 -13.8210 -2.3683 -2.3683 -0.9580 -0.9580 -0.5377 -0.5377 0.4696 0.4696 8.6122 8.6122 9.7162 9.7162 11.0686 11.0686 k = 0.1099 0.0635 0.1795 ( 1937 PWs) bands (ev): -13.8307 -13.8307 -2.2996 -2.2996 -0.9424 -0.9424 -0.5283 -0.5283 0.4163 0.4163 8.6899 8.6899 9.7790 9.7790 11.1684 11.1697 k = 0.1034 0.0597 0.1689 ( 1933 PWs) bands (ev): -13.8400 -13.8400 -2.2292 -2.2292 -0.9284 -0.9284 -0.5193 -0.5193 0.3611 0.3611 8.7676 8.7676 9.8450 9.8450 11.1233 11.1233 k = 0.0970 0.0560 0.1584 ( 1933 PWs) bands (ev): -13.8490 -13.8490 -2.1573 -2.1573 -0.9159 -0.9159 -0.5106 -0.5106 0.3039 0.3039 8.8446 8.8446 9.9138 9.9138 11.0809 11.0809 k = 0.0905 0.0523 0.1478 ( 1935 PWs) bands (ev): -13.8575 -13.8575 -2.0840 -2.0840 -0.9050 -0.9050 -0.5022 -0.5022 0.2451 0.2451 8.9199 8.9199 9.9850 9.9850 11.0412 11.0412 k = 0.0841 0.0485 0.1373 ( 1927 PWs) bands (ev): -13.8656 -13.8656 -2.0097 -2.0097 -0.8957 -0.8957 -0.4942 -0.4942 0.1850 0.1850 8.9930 8.9930 10.0583 10.0583 11.0042 11.0042 k = 0.0776 0.0448 0.1267 ( 1915 PWs) bands (ev): -13.8731 -13.8731 -1.9344 -1.9344 -0.8880 -0.8880 -0.4866 -0.4866 0.1237 0.1237 9.0627 9.0627 10.1330 10.1330 10.9700 10.9700 k = 0.0711 0.0411 0.1161 ( 1919 PWs) bands (ev): -13.8802 -13.8802 -1.8584 -1.8584 -0.8820 -0.8820 -0.4794 -0.4794 0.0615 0.0615 9.1284 9.1284 10.2083 10.2083 10.9384 10.9384 k = 0.0647 0.0373 0.1056 ( 1919 PWs) bands (ev): -13.8868 -13.8868 -1.7819 -1.7819 -0.8779 -0.8779 -0.4727 -0.4727 -0.0011 -0.0011 9.1892 9.1892 10.2836 10.2836 10.9095 10.9095 k = 0.0582 0.0336 0.0950 ( 1923 PWs) bands (ev): -13.8928 -13.8928 -1.7052 -1.7052 -0.8758 -0.8758 -0.4665 -0.4665 -0.0636 -0.0636 9.2443 9.2443 10.3580 10.3580 10.8834 10.8834 k = 0.0517 0.0299 0.0845 ( 1925 PWs) bands (ev): -13.8982 -13.8982 -1.6287 -1.6287 -0.8761 -0.8761 -0.4608 -0.4608 -0.1253 -0.1253 9.2933 9.2933 10.4303 10.4303 10.8600 10.8600 k = 0.0453 0.0261 0.0739 ( 1923 PWs) bands (ev): -13.9030 -13.9030 -1.5527 -1.5527 -0.8792 -0.8792 -0.4558 -0.4558 -0.1855 -0.1855 9.3358 9.3358 10.4995 10.4995 10.8394 10.8394 k = 0.0388 0.0224 0.0633 ( 1927 PWs) bands (ev): -13.9073 -13.9073 -1.4778 -1.4778 -0.8857 -0.8857 -0.4513 -0.4513 -0.2430 -0.2430 9.3717 9.3717 10.5641 10.5641 10.8215 10.8215 k = 0.0323 0.0187 0.0528 ( 1921 PWs) bands (ev): -13.9109 -13.9109 -1.4044 -1.4044 -0.8964 -0.8964 -0.4475 -0.4475 -0.2964 -0.2964 9.4011 9.4011 10.6227 10.6227 10.8063 10.8064 k = 0.0259 0.0149 0.0422 ( 1917 PWs) bands (ev): -13.9138 -13.9138 -1.3336 -1.3336 -0.9121 -0.9121 -0.4444 -0.4444 -0.3440 -0.3440 9.4242 9.4242 10.6737 10.6737 10.7925 10.7925 k = 0.0194 0.0112 0.0317 ( 1917 PWs) bands (ev): -13.9161 -13.9161 -1.2667 -1.2667 -0.9334 -0.9334 -0.4419 -0.4419 -0.3837 -0.3837 9.4415 9.4415 10.7153 10.7153 10.7828 10.7828 k = 0.0129 0.0075 0.0211 ( 1917 PWs) bands (ev): -13.9178 -13.9178 -1.2059 -1.2059 -0.9600 -0.9600 -0.4401 -0.4401 -0.4137 -0.4137 9.4534 9.4534 10.7463 10.7463 10.7765 10.7765 k = 0.0065 0.0037 0.0106 ( 1917 PWs) bands (ev): -13.9188 -13.9188 -1.1569 -1.1569 -0.9878 -0.9878 -0.4390 -0.4390 -0.4323 -0.4323 9.4604 9.4604 10.7654 10.7655 10.7730 10.7731 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -13.9191 -13.9191 -1.1352 -1.1352 -1.0023 -1.0023 -0.4387 -0.4387 -0.4387 -0.4387 9.4627 9.4627 10.7719 10.7719 10.7719 10.7719 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -13.9191 -13.9191 -1.1352 -1.1352 -1.0023 -1.0023 -0.4387 -0.4387 -0.4387 -0.4387 9.4627 9.4627 10.7719 10.7719 10.7719 10.7719 k = 0.0104 0.0060 0.0043 ( 1917 PWs) bands (ev): -13.9188 -13.9188 -1.1564 -1.1564 -0.9881 -0.9881 -0.4389 -0.4389 -0.4326 -0.4326 9.4604 9.4604 10.7655 10.7656 10.7731 10.7731 k = 0.0208 0.0120 0.0085 ( 1917 PWs) bands (ev): -13.9178 -13.9178 -1.2045 -1.2045 -0.9607 -0.9607 -0.4396 -0.4396 -0.4148 -0.4148 9.4536 9.4536 10.7470 10.7470 10.7768 10.7768 k = 0.0312 0.0180 0.0128 ( 1917 PWs) bands (ev): -13.9162 -13.9162 -1.2645 -1.2645 -0.9340 -0.9340 -0.4408 -0.4408 -0.3861 -0.3861 9.4418 9.4418 10.7179 10.7179 10.7827 10.7827 k = 0.0417 0.0241 0.0170 ( 1917 PWs) bands (ev): -13.9140 -13.9140 -1.3309 -1.3309 -0.9120 -0.9120 -0.4425 -0.4425 -0.3480 -0.3480 9.4245 9.4245 10.6806 10.6806 10.7907 10.7907 k = 0.0521 0.0301 0.0213 ( 1923 PWs) bands (ev): -13.9111 -13.9111 -1.4014 -1.4014 -0.8954 -0.8954 -0.4446 -0.4446 -0.3024 -0.3024 9.4009 9.4009 10.6378 10.6378 10.8005 10.8005 k = 0.0625 0.0361 0.0255 ( 1926 PWs) bands (ev): -13.9076 -13.9076 -1.4748 -1.4748 -0.8833 -0.8833 -0.4472 -0.4472 -0.2510 -0.2510 9.3701 9.3701 10.5931 10.5931 10.8115 10.8115 k = 0.0729 0.0421 0.0298 ( 1919 PWs) bands (ev): -13.9035 -13.9035 -1.5503 -1.5503 -0.8750 -0.8750 -0.4502 -0.4502 -0.1955 -0.1955 9.3312 9.3312 10.5496 10.5496 10.8231 10.8236 k = 0.0833 0.0481 0.0340 ( 1931 PWs) bands (ev): -13.8988 -13.8988 -1.6272 -1.6272 -0.8696 -0.8696 -0.4536 -0.4536 -0.1373 -0.1373 9.2834 9.2834 10.5098 10.5098 10.8346 10.8346 k = 0.0938 0.0541 0.0383 ( 1925 PWs) bands (ev): -13.8935 -13.8935 -1.7051 -1.7051 -0.8666 -0.8666 -0.4574 -0.4574 -0.0773 -0.0773 9.2263 9.2263 10.4762 10.4762 10.8450 10.8450 k = 0.1042 0.0601 0.0425 ( 1913 PWs) bands (ev): -13.8877 -13.8877 -1.7838 -1.7838 -0.8653 -0.8653 -0.4616 -0.4616 -0.0165 -0.0165 9.1600 9.1600 10.4504 10.4504 10.8532 10.8532 k = 0.1146 0.0662 0.0468 ( 1913 PWs) bands (ev): -13.8813 -13.8813 -1.8628 -1.8628 -0.8655 -0.8655 -0.4662 -0.4662 0.0447 0.0447 9.0849 9.0849 10.4332 10.4332 10.8577 10.8577 k = 0.1250 0.0722 0.0510 ( 1928 PWs) bands (ev): -13.8744 -13.8744 -1.9420 -1.9420 -0.8668 -0.8668 -0.4711 -0.4711 0.1058 0.1058 9.0018 9.0018 10.4247 10.4247 10.8569 10.8569 k = 0.1354 0.0782 0.0553 ( 1934 PWs) bands (ev): -13.8670 -13.8670 -2.0211 -2.0211 -0.8691 -0.8691 -0.4763 -0.4763 0.1663 0.1663 8.9121 8.9121 10.4252 10.4252 10.8495 10.8495 k = 0.1458 0.0842 0.0595 ( 1934 PWs) bands (ev): -13.8592 -13.8592 -2.0999 -2.0999 -0.8721 -0.8721 -0.4818 -0.4818 0.2262 0.2262 8.8169 8.8169 10.4341 10.4341 10.8344 10.8344 k = 0.1562 0.0902 0.0638 ( 1931 PWs) bands (ev): -13.8509 -13.8509 -2.1783 -2.1783 -0.8757 -0.8757 -0.4875 -0.4875 0.2850 0.2850 8.7176 8.7176 10.4511 10.4511 10.8107 10.8107 k = 0.1667 0.0962 0.0680 ( 1931 PWs) bands (ev): -13.8423 -13.8423 -2.2561 -2.2561 -0.8798 -0.8798 -0.4935 -0.4935 0.3428 0.3428 8.6153 8.6153 10.4753 10.4753 10.7784 10.7784 k = 0.1771 0.1022 0.0723 ( 1931 PWs) bands (ev): -13.8332 -13.8332 -2.3331 -2.3331 -0.8844 -0.8844 -0.4997 -0.4997 0.3992 0.3992 8.5110 8.5110 10.5063 10.5063 10.7381 10.7381 k = 0.1875 0.1083 0.0765 ( 1931 PWs) bands (ev): -13.8239 -13.8239 -2.4093 -2.4093 -0.8893 -0.8893 -0.5061 -0.5061 0.4543 0.4543 8.4055 8.4055 10.5435 10.5435 10.6910 10.6910 k = 0.1979 0.1143 0.0808 ( 1937 PWs) bands (ev): -13.8142 -13.8142 -2.4844 -2.4844 -0.8946 -0.8946 -0.5127 -0.5127 0.5079 0.5079 8.2998 8.2998 10.5856 10.5856 10.6393 10.6393 k = 0.2083 0.1203 0.0851 ( 1937 PWs) bands (ev): -13.8043 -13.8043 -2.5583 -2.5583 -0.9000 -0.9000 -0.5193 -0.5193 0.5600 0.5600 8.1944 8.1944 10.5775 10.5775 10.5856 10.5856 k = 0.2188 0.1263 0.0893 ( 1928 PWs) bands (ev): -13.7941 -13.7941 -2.6309 -2.6309 -0.9057 -0.9057 -0.5260 -0.5260 0.6106 0.6106 8.0898 8.0898 10.5184 10.5184 10.5248 10.5248 k = 0.2292 0.1323 0.0936 ( 1928 PWs) bands (ev): -13.7838 -13.7838 -2.7021 -2.7021 -0.9115 -0.9115 -0.5328 -0.5328 0.6594 0.6594 7.9866 7.9866 10.4562 10.4562 10.4620 10.4620 k = 0.2396 0.1383 0.0978 ( 1934 PWs) bands (ev): -13.7734 -13.7734 -2.7718 -2.7718 -0.9174 -0.9174 -0.5396 -0.5396 0.7066 0.7066 7.8851 7.8851 10.3929 10.3929 10.3982 10.3982 k = 0.2500 0.1443 0.1021 ( 1928 PWs) bands (ev): -13.7628 -13.7628 -2.8398 -2.8398 -0.9234 -0.9234 -0.5464 -0.5464 0.7521 0.7521 7.7857 7.7857 10.3293 10.3293 10.3342 10.3342 k = 0.2604 0.1504 0.1063 ( 1928 PWs) bands (ev): -13.7522 -13.7522 -2.9060 -2.9060 -0.9294 -0.9294 -0.5532 -0.5532 0.7959 0.7959 7.6887 7.6887 10.2662 10.2662 10.2707 10.2707 k = 0.2708 0.1564 0.1106 ( 1928 PWs) bands (ev): -13.7416 -13.7416 -2.9703 -2.9703 -0.9354 -0.9354 -0.5599 -0.5599 0.8380 0.8380 7.5943 7.5943 10.2040 10.2040 10.2081 10.2081 k = 0.2812 0.1624 0.1148 ( 1922 PWs) bands (ev): -13.7310 -13.7310 -3.0327 -3.0327 -0.9414 -0.9414 -0.5666 -0.5666 0.8783 0.8783 7.5028 7.5028 10.1431 10.1431 10.1468 10.1468 k = 0.2917 0.1684 0.1191 ( 1916 PWs) bands (ev): -13.7206 -13.7206 -3.0929 -3.0929 -0.9473 -0.9473 -0.5731 -0.5731 0.9168 0.9168 7.4144 7.4144 10.0839 10.0839 10.0873 10.0873 k = 0.3021 0.1744 0.1233 ( 1916 PWs) bands (ev): -13.7102 -13.7102 -3.1509 -3.1509 -0.9531 -0.9531 -0.5795 -0.5795 0.9535 0.9535 7.3292 7.3292 10.0266 10.0266 10.0297 10.0297 k = 0.3125 0.1804 0.1276 ( 1916 PWs) bands (ev): -13.7001 -13.7001 -3.2066 -3.2066 -0.9587 -0.9587 -0.5857 -0.5857 0.9885 0.9885 7.2475 7.2475 9.9716 9.9716 9.9743 9.9743 k = 0.3229 0.1864 0.1318 ( 1919 PWs) bands (ev): -13.6901 -13.6901 -3.2599 -3.2599 -0.9642 -0.9642 -0.5917 -0.5917 1.0216 1.0216 7.1693 7.1693 9.9188 9.9188 9.9212 9.9212 k = 0.3333 0.1925 0.1361 ( 1922 PWs) bands (ev): -13.6805 -13.6805 -3.3107 -3.3107 -0.9696 -0.9696 -0.5975 -0.5975 1.0530 1.0530 7.0948 7.0948 9.8685 9.8685 9.8707 9.8707 k = 0.3438 0.1985 0.1403 ( 1919 PWs) bands (ev): -13.6711 -13.6711 -3.3589 -3.3589 -0.9747 -0.9747 -0.6031 -0.6031 1.0825 1.0825 7.0242 7.0242 9.8209 9.8209 9.8228 9.8228 k = 0.3542 0.2045 0.1446 ( 1916 PWs) bands (ev): -13.6622 -13.6622 -3.4044 -3.4044 -0.9796 -0.9796 -0.6084 -0.6084 1.1102 1.1102 6.9575 6.9575 9.7760 9.7760 9.7777 9.7777 k = 0.3646 0.2105 0.1488 ( 1916 PWs) bands (ev): -13.6536 -13.6536 -3.4472 -3.4472 -0.9842 -0.9842 -0.6134 -0.6134 1.1361 1.1361 6.8949 6.8949 9.7340 9.7340 9.7354 9.7354 k = 0.3750 0.2165 0.1531 ( 1916 PWs) bands (ev): -13.6455 -13.6455 -3.4871 -3.4871 -0.9886 -0.9886 -0.6181 -0.6181 1.1601 1.1601 6.8365 6.8365 9.6948 9.6948 9.6960 9.6960 k = 0.3854 0.2225 0.1573 ( 1922 PWs) bands (ev): -13.6379 -13.6379 -3.5241 -3.5241 -0.9927 -0.9927 -0.6226 -0.6226 1.1823 1.1823 6.7824 6.7824 9.6585 9.6585 9.6595 9.6595 k = 0.3958 0.2285 0.1616 ( 1925 PWs) bands (ev): -13.6307 -13.6307 -3.5581 -3.5581 -0.9965 -0.9965 -0.6266 -0.6266 1.2026 1.2026 6.7327 6.7327 9.6253 9.6253 9.6261 9.6261 k = 0.4062 0.2345 0.1659 ( 1931 PWs) bands (ev): -13.6242 -13.6242 -3.5892 -3.5892 -1.0000 -1.0000 -0.6304 -0.6304 1.2210 1.2210 6.6874 6.6874 9.5951 9.5951 9.5958 9.5958 k = 0.4167 0.2406 0.1701 ( 1931 PWs) bands (ev): -13.6183 -13.6183 -3.6170 -3.6170 -1.0031 -1.0031 -0.6338 -0.6338 1.2376 1.2376 6.6467 6.6467 9.5680 9.5680 9.5685 9.5685 k = 0.4271 0.2466 0.1744 ( 1925 PWs) bands (ev): -13.6129 -13.6129 -3.6418 -3.6418 -1.0059 -1.0059 -0.6368 -0.6368 1.2522 1.2522 6.6106 6.6106 9.5440 9.5440 9.5444 9.5444 k = 0.4375 0.2526 0.1786 ( 1925 PWs) bands (ev): -13.6083 -13.6083 -3.6633 -3.6633 -1.0084 -1.0084 -0.6394 -0.6394 1.2649 1.2649 6.5792 6.5792 9.5232 9.5232 9.5235 9.5235 k = 0.4479 0.2586 0.1829 ( 1925 PWs) bands (ev): -13.6043 -13.6043 -3.6816 -3.6816 -1.0105 -1.0105 -0.6417 -0.6417 1.2757 1.2757 6.5525 6.5525 9.5055 9.5055 9.5057 9.5057 k = 0.4583 0.2646 0.1871 ( 1925 PWs) bands (ev): -13.6010 -13.6010 -3.6966 -3.6966 -1.0122 -1.0122 -0.6435 -0.6435 1.2846 1.2846 6.5306 6.5306 9.4911 9.4911 9.4912 9.4912 k = 0.4688 0.2706 0.1914 ( 1931 PWs) bands (ev): -13.5984 -13.5984 -3.7084 -3.7084 -1.0136 -1.0136 -0.6450 -0.6450 1.2914 1.2914 6.5135 6.5135 9.4798 9.4798 9.4799 9.4799 k = 0.4792 0.2766 0.1956 ( 1925 PWs) bands (ev): -13.5965 -13.5965 -3.7167 -3.7167 -1.0145 -1.0145 -0.6460 -0.6460 1.2964 1.2964 6.5013 6.5013 9.4718 9.4718 9.4718 9.4718 k = 0.4896 0.2827 0.1999 ( 1916 PWs) bands (ev): -13.5954 -13.5954 -3.7218 -3.7218 -1.0151 -1.0151 -0.6466 -0.6466 1.2994 1.2994 6.4940 6.4940 9.4670 9.4670 9.4670 9.4670 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -13.5950 -13.5950 -3.7235 -3.7235 -1.0153 -1.0153 -0.6468 -0.6468 1.3003 1.3003 6.4916 6.4916 9.4653 9.4653 9.4653 9.4653 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -13.5950 -13.5950 -3.7235 -3.7235 -1.0153 -1.0153 -0.6468 -0.6468 1.3003 1.3003 6.4916 6.4916 9.4653 9.4653 9.4653 9.4653 k = 0.5037 0.2781 0.2101 ( 1916 PWs) bands (ev): -13.5949 -13.5949 -3.7224 -3.7224 -1.0166 -1.0166 -0.6483 -0.6483 1.2984 1.2984 6.4955 6.4955 9.4666 9.4666 9.4678 9.4678 k = 0.5074 0.2674 0.2161 ( 1916 PWs) bands (ev): -13.5944 -13.5944 -3.7193 -3.7193 -1.0206 -1.0206 -0.6526 -0.6526 1.2924 1.2924 6.5073 6.5073 9.4704 9.4704 9.4751 9.4751 k = 0.5110 0.2568 0.2221 ( 1920 PWs) bands (ev): -13.5937 -13.5937 -3.7140 -3.7140 -1.0272 -1.0272 -0.6596 -0.6596 1.2826 1.2826 6.5269 6.5269 9.4765 9.4765 9.4872 9.4872 k = 0.5147 0.2462 0.2281 ( 1920 PWs) bands (ev): -13.5927 -13.5927 -3.7067 -3.7067 -1.0367 -1.0367 -0.6692 -0.6692 1.2690 1.2690 6.5541 6.5541 9.4850 9.4850 9.5042 9.5042 k = 0.5184 0.2356 0.2341 ( 1918 PWs) bands (ev): -13.5914 -13.5914 -3.6974 -3.6974 -1.0489 -1.0489 -0.6812 -0.6812 1.2518 1.2518 6.5887 6.5887 9.4955 9.4955 9.5259 9.5259 k = 0.5221 0.2250 0.2401 ( 1919 PWs) bands (ev): -13.5898 -13.5898 -3.6859 -3.6859 -1.0642 -1.0642 -0.6953 -0.6953 1.2312 1.2312 6.6303 6.6303 9.5079 9.5079 9.5523 9.5523 k = 0.5257 0.2144 0.2461 ( 1923 PWs) bands (ev): -13.5879 -13.5879 -3.6724 -3.6724 -1.0825 -1.0825 -0.7110 -0.7110 1.2074 1.2074 6.6786 6.6786 9.5217 9.5217 9.5833 9.5833 k = 0.5294 0.2038 0.2522 ( 1923 PWs) bands (ev): -13.5858 -13.5858 -3.6568 -3.6568 -1.1040 -1.1040 -0.7282 -0.7282 1.1805 1.1805 6.7332 6.7332 9.5370 9.5370 9.6188 9.6188 k = 0.5331 0.1932 0.2582 ( 1927 PWs) bands (ev): -13.5834 -13.5834 -3.6392 -3.6392 -1.1288 -1.1288 -0.7465 -0.7465 1.1510 1.1510 6.7937 6.7937 9.5533 9.5533 9.6587 9.6587 k = 0.5368 0.1825 0.2642 ( 1925 PWs) bands (ev): -13.5808 -13.5808 -3.6196 -3.6196 -1.1570 -1.1570 -0.7655 -0.7655 1.1189 1.1189 6.8595 6.8595 9.5703 9.5703 9.7028 9.7028 k = 0.5404 0.1719 0.2702 ( 1927 PWs) bands (ev): -13.5780 -13.5780 -3.5980 -3.5980 -1.1885 -1.1885 -0.7849 -0.7849 1.0847 1.0847 6.9302 6.9302 9.5878 9.5878 9.7509 9.7509 k = 0.5441 0.1613 0.2762 ( 1929 PWs) bands (ev): -13.5751 -13.5751 -3.5744 -3.5744 -1.2232 -1.2232 -0.8045 -0.8045 1.0485 1.0485 7.0052 7.0052 9.6055 9.6055 9.8031 9.8031 k = 0.5478 0.1507 0.2822 ( 1928 PWs) bands (ev): -13.5719 -13.5719 -3.5488 -3.5488 -1.2611 -1.2611 -0.8241 -0.8241 1.0105 1.0105 7.0839 7.0839 9.6232 9.6232 9.8590 9.8590 k = 0.5515 0.1401 0.2882 ( 1928 PWs) bands (ev): -13.5686 -13.5686 -3.5213 -3.5213 -1.3018 -1.3018 -0.8435 -0.8435 0.9711 0.9711 7.1656 7.1656 9.6410 9.6410 9.9184 9.9184 k = 0.5551 0.1295 0.2942 ( 1930 PWs) bands (ev): -13.5651 -13.5651 -3.4920 -3.4920 -1.3453 -1.3453 -0.8627 -0.8627 0.9305 0.9305 7.2496 7.2496 9.6588 9.6588 9.9811 9.9811 k = 0.5588 0.1189 0.3002 ( 1934 PWs) bands (ev): -13.5615 -13.5615 -3.4607 -3.4607 -1.3911 -1.3911 -0.8816 -0.8816 0.8889 0.8889 7.3353 7.3353 9.6767 9.6767 10.0469 10.0469 k = 0.5625 0.1083 0.3062 ( 1934 PWs) bands (ev): -13.5579 -13.5579 -3.4277 -3.4277 -1.4389 -1.4389 -0.9002 -0.9002 0.8464 0.8464 7.4218 7.4218 9.6949 9.6949 10.1155 10.1155 k = 0.5662 0.0976 0.3122 ( 1930 PWs) bands (ev): -13.5542 -13.5542 -3.3929 -3.3929 -1.4885 -1.4885 -0.9184 -0.9184 0.8034 0.8034 7.5083 7.5083 9.7138 9.7138 10.1867 10.1867 k = 0.5699 0.0870 0.3182 ( 1926 PWs) bands (ev): -13.5504 -13.5504 -3.3563 -3.3563 -1.5394 -1.5394 -0.9363 -0.9363 0.7599 0.7599 7.5940 7.5940 9.7338 9.7338 10.2601 10.2601 k = 0.5735 0.0764 0.3242 ( 1926 PWs) bands (ev): -13.5467 -13.5467 -3.3181 -3.3181 -1.5914 -1.5914 -0.9537 -0.9537 0.7162 0.7162 7.6777 7.6777 9.7555 9.7555 10.3354 10.3354 k = 0.5772 0.0658 0.3302 ( 1932 PWs) bands (ev): -13.5429 -13.5429 -3.2783 -3.2783 -1.6440 -1.6440 -0.9708 -0.9708 0.6723 0.6723 7.7587 7.7587 9.7793 9.7793 10.4123 10.4123 k = 0.5809 0.0552 0.3362 ( 1925 PWs) bands (ev): -13.5392 -13.5392 -3.2370 -3.2370 -1.6970 -1.6970 -0.9875 -0.9875 0.6286 0.6286 7.8358 7.8358 9.8062 9.8062 10.4903 10.4903 k = 0.5846 0.0446 0.3422 ( 1920 PWs) bands (ev): -13.5356 -13.5356 -3.1943 -3.1943 -1.7500 -1.7500 -1.0037 -1.0037 0.5850 0.5850 7.9082 7.9082 9.8367 9.8367 10.5692 10.5692 k = 0.5882 0.0340 0.3482 ( 1922 PWs) bands (ev): -13.5321 -13.5321 -3.1503 -3.1503 -1.8026 -1.8026 -1.0195 -1.0195 0.5418 0.5418 7.9749 7.9749 9.8712 9.8712 10.6485 10.6485 k = 0.5919 0.0233 0.3542 ( 1920 PWs) bands (ev): -13.5287 -13.5287 -3.1052 -3.1052 -1.8546 -1.8546 -1.0349 -1.0349 0.4990 0.4990 8.0352 8.0352 9.9101 9.9101 10.7278 10.7278 k = 0.5956 0.0127 0.3602 ( 1916 PWs) bands (ev): -13.5255 -13.5255 -3.0591 -3.0591 -1.9054 -1.9054 -1.0497 -1.0497 0.4568 0.4568 8.0884 8.0884 9.9536 9.9536 10.8066 10.8066 k = 0.5993 0.0021 0.3662 ( 1915 PWs) bands (ev): -13.5225 -13.5225 -3.0123 -3.0123 -1.9548 -1.9548 -1.0640 -1.0640 0.4152 0.4152 8.1344 8.1344 10.0014 10.0014 10.8846 10.8846 k = 0.6029-0.0085 0.3722 ( 1913 PWs) bands (ev): -13.5197 -13.5197 -2.9651 -2.9651 -2.0024 -2.0024 -1.0777 -1.0777 0.3743 0.3743 8.1729 8.1729 10.0529 10.0529 10.9613 10.9613 k = 0.6066-0.0191 0.3782 ( 1913 PWs) bands (ev): -13.5171 -13.5171 -2.9180 -2.9180 -2.0474 -2.0474 -1.0907 -1.0907 0.3343 0.3343 8.2042 8.2042 10.1072 10.1072 11.0362 11.0362 k = 0.6103-0.0297 0.3842 ( 1914 PWs) bands (ev): -13.5148 -13.5148 -2.8714 -2.8714 -2.0893 -2.0893 -1.1032 -1.1032 0.2953 0.2953 8.2286 8.2286 10.1629 10.1629 11.1090 11.1090 k = 0.6140-0.0403 0.3902 ( 1912 PWs) bands (ev): -13.5128 -13.5128 -2.8261 -2.8261 -2.1273 -2.1273 -1.1149 -1.1149 0.2573 0.2573 8.2467 8.2467 10.2185 10.2185 11.1794 11.1794 k = 0.6176-0.0509 0.3962 ( 1916 PWs) bands (ev): -13.5111 -13.5111 -2.7833 -2.7833 -2.1601 -2.1601 -1.1259 -1.1259 0.2203 0.2203 8.2592 8.2592 10.2719 10.2719 11.2470 11.2470 k = 0.6213-0.0616 0.4022 ( 1916 PWs) bands (ev): -13.5098 -13.5098 -2.7445 -2.7445 -2.1862 -2.1862 -1.1361 -1.1361 0.1846 0.1846 8.2669 8.2669 10.3211 10.3211 11.3116 11.3116 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.6188-0.0686 0.4185 ( 1916 PWs) bands (ev): -13.5088 -13.5088 -2.7108 -2.7108 -2.2032 -2.2032 -1.1497 -1.1497 0.1528 0.1528 8.2740 8.2740 10.3609 10.3609 11.3315 11.3315 k = 0.6125-0.0650 0.4287 ( 1916 PWs) bands (ev): -13.5086 -13.5086 -2.7085 -2.7085 -2.2014 -2.2014 -1.1621 -1.1621 0.1604 0.1604 8.2849 8.2849 10.3519 10.3519 11.2409 11.2409 k = 0.6062-0.0613 0.4389 ( 1915 PWs) bands (ev): -13.5084 -13.5084 -2.7048 -2.7048 -2.1985 -2.1985 -1.1822 -1.1822 0.1727 0.1727 8.3029 8.3029 10.3371 10.3371 11.1351 11.1351 k = 0.6000-0.0577 0.4491 ( 1917 PWs) bands (ev): -13.5081 -13.5081 -2.6995 -2.6995 -2.1945 -2.1945 -1.2094 -1.2094 0.1888 0.1888 8.3280 8.3280 10.3165 10.3165 11.0258 11.0258 k = 0.5938-0.0541 0.4593 ( 1915 PWs) bands (ev): -13.5077 -13.5077 -2.6928 -2.6928 -2.1893 -2.1893 -1.2428 -1.2428 0.2082 0.2082 8.3602 8.3602 10.2904 10.2904 10.9172 10.9172 k = 0.5875-0.0505 0.4695 ( 1917 PWs) bands (ev): -13.5072 -13.5072 -2.6847 -2.6847 -2.1830 -2.1830 -1.2814 -1.2814 0.2299 0.2299 8.3993 8.3993 10.2591 10.2591 10.8110 10.8110 k = 0.5813-0.0469 0.4797 ( 1917 PWs) bands (ev): -13.5066 -13.5066 -2.6753 -2.6753 -2.1757 -2.1757 -1.3244 -1.3244 0.2531 0.2531 8.4451 8.4451 10.2229 10.2229 10.7080 10.7080 k = 0.5750-0.0433 0.4899 ( 1915 PWs) bands (ev): -13.5060 -13.5060 -2.6646 -2.6646 -2.1674 -2.1674 -1.3706 -1.3706 0.2771 0.2771 8.4976 8.4976 10.1820 10.1820 10.6089 10.6089 k = 0.5687-0.0397 0.5001 ( 1919 PWs) bands (ev): -13.5053 -13.5053 -2.6527 -2.6527 -2.1582 -2.1582 -1.4193 -1.4193 0.3011 0.3011 8.5565 8.5565 10.1370 10.1370 10.5139 10.5139 k = 0.5625-0.0361 0.5103 ( 1915 PWs) bands (ev): -13.5046 -13.5046 -2.6397 -2.6397 -2.1481 -2.1481 -1.4695 -1.4695 0.3245 0.3245 8.6216 8.6216 10.0881 10.0881 10.4234 10.4234 k = 0.5563-0.0325 0.5205 ( 1919 PWs) bands (ev): -13.5039 -13.5039 -2.6259 -2.6259 -2.1375 -2.1375 -1.5205 -1.5205 0.3469 0.3469 8.6924 8.6924 10.0358 10.0358 10.3374 10.3374 k = 0.5500-0.0289 0.5307 ( 1921 PWs) bands (ev): -13.5032 -13.5032 -2.6113 -2.6113 -2.1263 -2.1263 -1.5712 -1.5712 0.3678 0.3678 8.7687 8.7687 9.9806 9.9806 10.2562 10.2562 k = 0.5437-0.0253 0.5409 ( 1915 PWs) bands (ev): -13.5025 -13.5025 -2.5962 -2.5962 -2.1149 -2.1149 -1.6207 -1.6207 0.3868 0.3868 8.8501 8.8501 9.9229 9.9229 10.1800 10.1800 k = 0.5375-0.0217 0.5511 ( 1915 PWs) bands (ev): -13.5018 -13.5018 -2.5809 -2.5809 -2.1037 -2.1037 -1.6680 -1.6680 0.4037 0.4037 8.9358 8.9358 9.8631 9.8631 10.1090 10.1090 k = 0.5312-0.0180 0.5613 ( 1911 PWs) bands (ev): -13.5012 -13.5012 -2.5659 -2.5659 -2.0931 -2.0931 -1.7118 -1.7118 0.4182 0.4182 9.0251 9.0251 9.8017 9.8017 10.0434 10.0434 k = 0.5250-0.0144 0.5715 ( 1917 PWs) bands (ev): -13.5006 -13.5006 -2.5517 -2.5517 -2.0838 -2.0838 -1.7506 -1.7506 0.4302 0.4302 9.1170 9.1170 9.7393 9.7393 9.9838 9.9839 k = 0.5188-0.0108 0.5818 ( 1913 PWs) bands (ev): -13.5001 -13.5001 -2.5390 -2.5390 -2.0767 -2.0767 -1.7827 -1.7827 0.4396 0.4396 9.2097 9.2097 9.6765 9.6765 9.9312 9.9312 k = 0.5125-0.0072 0.5920 ( 1912 PWs) bands (ev): -13.4998 -13.4998 -2.5286 -2.5286 -2.0722 -2.0722 -1.8064 -1.8064 0.4464 0.4464 9.2999 9.2999 9.6147 9.6147 9.8871 9.8871 k = 0.5062-0.0036 0.6022 ( 1912 PWs) bands (ev): -13.4996 -13.4996 -2.5217 -2.5217 -2.0706 -2.0706 -1.8205 -1.8205 0.4504 0.4504 9.3794 9.3794 9.5582 9.5582 9.8549 9.8549 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -13.4995 -13.4995 -2.5191 -2.5191 -2.0705 -2.0705 -1.8250 -1.8250 0.4517 0.4517 9.4190 9.4190 9.5287 9.5287 9.8418 9.8418 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -13.4995 -13.4995 -2.5191 -2.5191 -2.0705 -2.0705 -1.8250 -1.8250 0.4517 0.4517 9.4190 9.4190 9.5287 9.5287 9.8418 9.8418 k = 0.5000 0.0074 0.6019 ( 1912 PWs) bands (ev): -13.4996 -13.4996 -2.5260 -2.5260 -2.0666 -2.0666 -1.8202 -1.8202 0.4524 0.4524 9.4070 9.4070 9.5162 9.5162 9.8657 9.8657 k = 0.5000 0.0148 0.5914 ( 1910 PWs) bands (ev): -13.5001 -13.5001 -2.5457 -2.5457 -2.0557 -2.0557 -1.8059 -1.8059 0.4546 0.4546 9.3647 9.3647 9.4987 9.4987 9.9234 9.9234 k = 0.5000 0.0222 0.5810 ( 1912 PWs) bands (ev): -13.5009 -13.5009 -2.5757 -2.5757 -2.0399 -2.0399 -1.7827 -1.7827 0.4582 0.4582 9.2948 9.2948 9.4924 9.4924 9.9958 9.9958 k = 0.5000 0.0296 0.5705 ( 1916 PWs) bands (ev): -13.5020 -13.5020 -2.6133 -2.6133 -2.0210 -2.0210 -1.7515 -1.7515 0.4633 0.4633 9.2103 9.2103 9.4936 9.4936 10.0728 10.0728 k = 0.5000 0.0370 0.5600 ( 1920 PWs) bands (ev): -13.5034 -13.5034 -2.6560 -2.6560 -2.0001 -2.0001 -1.7138 -1.7138 0.4699 0.4699 9.1189 9.1189 9.4987 9.4987 10.1499 10.1499 k = 0.5000 0.0444 0.5496 ( 1922 PWs) bands (ev): -13.5051 -13.5051 -2.7023 -2.7023 -1.9776 -1.9776 -1.6710 -1.6710 0.4782 0.4782 9.0239 9.0239 9.5063 9.5063 10.2242 10.2242 k = 0.5000 0.0518 0.5391 ( 1920 PWs) bands (ev): -13.5070 -13.5070 -2.7506 -2.7506 -1.9536 -1.9536 -1.6244 -1.6244 0.4880 0.4880 8.9267 8.9267 9.5157 9.5157 10.2937 10.2937 k = 0.5000 0.0592 0.5286 ( 1918 PWs) bands (ev): -13.5093 -13.5093 -2.8002 -2.8002 -1.9280 -1.9280 -1.5754 -1.5754 0.4997 0.4997 8.8283 8.8283 9.5264 9.5264 10.3567 10.3567 k = 0.5000 0.0666 0.5182 ( 1918 PWs) bands (ev): -13.5118 -13.5118 -2.8503 -2.8503 -1.9006 -1.9006 -1.5248 -1.5248 0.5131 0.5131 8.7291 8.7291 9.5381 9.5381 10.4115 10.4115 k = 0.5000 0.0740 0.5077 ( 1918 PWs) bands (ev): -13.5145 -13.5145 -2.9005 -2.9005 -1.8715 -1.8715 -1.4736 -1.4736 0.5284 0.5284 8.6294 8.6294 9.5505 9.5505 10.4565 10.4565 k = 0.5000 0.0814 0.4972 ( 1912 PWs) bands (ev): -13.5174 -13.5174 -2.9503 -2.9503 -1.8405 -1.8405 -1.4224 -1.4224 0.5456 0.5456 8.5294 8.5294 9.5632 9.5632 10.4902 10.4902 k = 0.5000 0.0888 0.4868 ( 1912 PWs) bands (ev): -13.5205 -13.5205 -2.9996 -2.9996 -1.8077 -1.8077 -1.3717 -1.3717 0.5649 0.5649 8.4292 8.4292 9.5761 9.5761 10.5115 10.5115 k = 0.5000 0.0962 0.4763 ( 1912 PWs) bands (ev): -13.5238 -13.5238 -3.0480 -3.0480 -1.7731 -1.7731 -1.3219 -1.3219 0.5862 0.5862 8.3290 8.3290 9.5887 9.5887 10.5195 10.5195 k = 0.5000 0.1036 0.4658 ( 1918 PWs) bands (ev): -13.5273 -13.5273 -3.0954 -3.0954 -1.7369 -1.7369 -1.2734 -1.2734 0.6095 0.6095 8.2288 8.2288 9.6008 9.6008 10.5140 10.5140 k = 0.5000 0.1110 0.4554 ( 1916 PWs) bands (ev): -13.5308 -13.5308 -3.1416 -3.1416 -1.6992 -1.6992 -1.2265 -1.2265 0.6349 0.6349 8.1288 8.1288 9.6120 9.6120 10.4955 10.4955 k = 0.5000 0.1184 0.4449 ( 1916 PWs) bands (ev): -13.5345 -13.5345 -3.1865 -3.1865 -1.6602 -1.6602 -1.1814 -1.1814 0.6624 0.6624 8.0290 8.0290 9.6219 9.6219 10.4650 10.4650 k = 0.5000 0.1258 0.4344 ( 1918 PWs) bands (ev): -13.5383 -13.5383 -3.2300 -3.2300 -1.6201 -1.6201 -1.1382 -1.1382 0.6918 0.6918 7.9297 7.9297 9.6303 9.6303 10.4240 10.4240 k = 0.5000 0.1332 0.4240 ( 1914 PWs) bands (ev): -13.5421 -13.5421 -3.2721 -3.2721 -1.5791 -1.5791 -1.0971 -1.0971 0.7230 0.7230 7.8310 7.8310 9.6370 9.6370 10.3743 10.3743 k = 0.5000 0.1406 0.4135 ( 1916 PWs) bands (ev): -13.5459 -13.5459 -3.3125 -3.3125 -1.5375 -1.5375 -1.0581 -1.0581 0.7559 0.7559 7.7331 7.7331 9.6415 9.6415 10.3178 10.3178 k = 0.5000 0.1480 0.4030 ( 1918 PWs) bands (ev): -13.5498 -13.5498 -3.3513 -3.3513 -1.4955 -1.4955 -1.0212 -1.0212 0.7903 0.7903 7.6362 7.6362 9.6437 9.6437 10.2564 10.2564 k = 0.5000 0.1554 0.3925 ( 1914 PWs) bands (ev): -13.5536 -13.5536 -3.3884 -3.3884 -1.4535 -1.4535 -0.9864 -0.9864 0.8260 0.8260 7.5405 7.5405 9.6437 9.6437 10.1920 10.1920 k = 0.5000 0.1628 0.3821 ( 1916 PWs) bands (ev): -13.5574 -13.5574 -3.4237 -3.4237 -1.4118 -1.4118 -0.9537 -0.9537 0.8627 0.8627 7.4465 7.4465 9.6411 9.6411 10.1261 10.1261 k = 0.5000 0.1702 0.3716 ( 1920 PWs) bands (ev): -13.5611 -13.5611 -3.4572 -3.4572 -1.3706 -1.3706 -0.9228 -0.9228 0.9000 0.9000 7.3543 7.3543 9.6361 9.6361 10.0599 10.0599 k = 0.5000 0.1776 0.3611 ( 1926 PWs) bands (ev): -13.5647 -13.5647 -3.4889 -3.4889 -1.3305 -1.3305 -0.8937 -0.8937 0.9376 0.9376 7.2644 7.2644 9.6287 9.6287 9.9947 9.9947 k = 0.5000 0.1850 0.3507 ( 1930 PWs) bands (ev): -13.5682 -13.5682 -3.5187 -3.5187 -1.2916 -1.2916 -0.8663 -0.8663 0.9753 0.9753 7.1772 7.1772 9.6192 9.6192 9.9313 9.9313 k = 0.5000 0.1925 0.3402 ( 1928 PWs) bands (ev): -13.5716 -13.5716 -3.5465 -3.5465 -1.2545 -1.2545 -0.8404 -0.8404 1.0125 1.0125 7.0932 7.0932 9.6078 9.6078 9.8706 9.8706 k = 0.5000 0.1999 0.3297 ( 1938 PWs) bands (ev): -13.5748 -13.5748 -3.5724 -3.5724 -1.2194 -1.2194 -0.8158 -0.8158 1.0489 1.0489 7.0127 7.0127 9.5949 9.5949 9.8130 9.8130 k = 0.5000 0.2073 0.3193 ( 1936 PWs) bands (ev): -13.5778 -13.5778 -3.5963 -3.5963 -1.1865 -1.1865 -0.7925 -0.7925 1.0842 1.0842 6.9363 6.9363 9.5808 9.5808 9.7591 9.7591 k = 0.5000 0.2147 0.3088 ( 1932 PWs) bands (ev): -13.5807 -13.5807 -3.6182 -3.6182 -1.1563 -1.1563 -0.7705 -0.7705 1.1180 1.1180 6.8645 6.8645 9.5660 9.5660 9.7092 9.7092 k = 0.5000 0.2221 0.2983 ( 1932 PWs) bands (ev): -13.5833 -13.5833 -3.6381 -3.6381 -1.1289 -1.1289 -0.7497 -0.7497 1.1498 1.1498 6.7977 6.7977 9.5507 9.5507 9.6635 9.6635 k = 0.5000 0.2295 0.2879 ( 1932 PWs) bands (ev): -13.5857 -13.5857 -3.6559 -3.6559 -1.1045 -1.1045 -0.7303 -0.7303 1.1794 1.1794 6.7363 6.7363 9.5357 9.5357 9.6223 9.6223 k = 0.5000 0.2369 0.2774 ( 1928 PWs) bands (ev): -13.5878 -13.5878 -3.6717 -3.6717 -1.0831 -1.0831 -0.7123 -0.7123 1.2063 1.2063 6.6810 6.6810 9.5213 9.5213 9.5858 9.5858 k = 0.5000 0.2443 0.2669 ( 1922 PWs) bands (ev): -13.5897 -13.5897 -3.6854 -3.6854 -1.0647 -1.0647 -0.6961 -0.6961 1.2304 1.2304 6.6321 6.6321 9.5078 9.5078 9.5540 9.5540 k = 0.5000 0.2517 0.2565 ( 1922 PWs) bands (ev): -13.5913 -13.5913 -3.6970 -3.6970 -1.0493 -1.0493 -0.6817 -0.6817 1.2512 1.2512 6.5899 6.5899 9.4956 9.4956 9.5270 9.5270 k = 0.5000 0.2591 0.2460 ( 1918 PWs) bands (ev): -13.5926 -13.5926 -3.7065 -3.7065 -1.0369 -1.0369 -0.6695 -0.6695 1.2686 1.2686 6.5550 6.5550 9.4851 9.4851 9.5049 9.5049 k = 0.5000 0.2665 0.2355 ( 1918 PWs) bands (ev): -13.5937 -13.5937 -3.7139 -3.7139 -1.0274 -1.0274 -0.6598 -0.6598 1.2824 1.2824 6.5274 6.5274 9.4766 9.4766 9.4876 9.4876 k = 0.5000 0.2739 0.2251 ( 1918 PWs) bands (ev): -13.5944 -13.5944 -3.7192 -3.7192 -1.0207 -1.0207 -0.6527 -0.6527 1.2923 1.2923 6.5076 6.5076 9.4704 9.4704 9.4752 9.4752 k = 0.5000 0.2813 0.2146 ( 1916 PWs) bands (ev): -13.5949 -13.5949 -3.7224 -3.7224 -1.0166 -1.0166 -0.6483 -0.6483 1.2983 1.2983 6.4956 6.4956 9.4666 9.4666 9.4678 9.4678 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -13.5950 -13.5950 -3.7235 -3.7235 -1.0153 -1.0153 -0.6468 -0.6468 1.3003 1.3003 6.4916 6.4916 9.4653 9.4653 9.4653 9.4653 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -13.5950 -13.5950 -3.7235 -3.7235 -1.0153 -1.0153 -0.6468 -0.6468 1.3003 1.3003 6.4916 6.4916 9.4653 9.4653 9.4653 9.4653 k = 0.4963 0.2866 0.2161 ( 1916 PWs) bands (ev): -13.5949 -13.5949 -3.7224 -3.7224 -1.0166 -1.0166 -0.6483 -0.6483 1.2984 1.2984 6.4955 6.4955 9.4666 9.4666 9.4678 9.4678 k = 0.4926 0.2844 0.2281 ( 1916 PWs) bands (ev): -13.5944 -13.5944 -3.7193 -3.7193 -1.0206 -1.0206 -0.6526 -0.6526 1.2924 1.2924 6.5073 6.5073 9.4704 9.4704 9.4751 9.4751 k = 0.4890 0.2823 0.2401 ( 1920 PWs) bands (ev): -13.5937 -13.5937 -3.7140 -3.7140 -1.0272 -1.0272 -0.6596 -0.6596 1.2826 1.2826 6.5269 6.5269 9.4765 9.4765 9.4872 9.4872 k = 0.4853 0.2802 0.2522 ( 1920 PWs) bands (ev): -13.5927 -13.5927 -3.7067 -3.7067 -1.0367 -1.0367 -0.6692 -0.6692 1.2690 1.2690 6.5541 6.5541 9.4850 9.4850 9.5042 9.5042 k = 0.4816 0.2781 0.2642 ( 1918 PWs) bands (ev): -13.5914 -13.5914 -3.6974 -3.6974 -1.0489 -1.0489 -0.6812 -0.6812 1.2518 1.2518 6.5887 6.5887 9.4955 9.4955 9.5259 9.5259 k = 0.4779 0.2759 0.2762 ( 1919 PWs) bands (ev): -13.5898 -13.5898 -3.6859 -3.6859 -1.0642 -1.0642 -0.6953 -0.6953 1.2312 1.2312 6.6303 6.6303 9.5079 9.5079 9.5523 9.5523 k = 0.4743 0.2738 0.2882 ( 1923 PWs) bands (ev): -13.5879 -13.5879 -3.6724 -3.6724 -1.0825 -1.0825 -0.7110 -0.7110 1.2074 1.2074 6.6786 6.6786 9.5217 9.5217 9.5833 9.5833 k = 0.4706 0.2717 0.3002 ( 1923 PWs) bands (ev): -13.5858 -13.5858 -3.6568 -3.6568 -1.1040 -1.1040 -0.7282 -0.7282 1.1805 1.1805 6.7332 6.7332 9.5370 9.5370 9.6188 9.6188 k = 0.4669 0.2696 0.3122 ( 1927 PWs) bands (ev): -13.5834 -13.5834 -3.6392 -3.6392 -1.1288 -1.1288 -0.7465 -0.7465 1.1510 1.1510 6.7937 6.7937 9.5533 9.5533 9.6587 9.6587 k = 0.4632 0.2674 0.3242 ( 1925 PWs) bands (ev): -13.5808 -13.5808 -3.6196 -3.6196 -1.1570 -1.1570 -0.7655 -0.7655 1.1189 1.1189 6.8595 6.8595 9.5703 9.5703 9.7028 9.7028 k = 0.4596 0.2653 0.3362 ( 1927 PWs) bands (ev): -13.5780 -13.5780 -3.5980 -3.5980 -1.1885 -1.1885 -0.7849 -0.7849 1.0847 1.0847 6.9302 6.9302 9.5878 9.5878 9.7509 9.7509 k = 0.4559 0.2632 0.3482 ( 1929 PWs) bands (ev): -13.5751 -13.5751 -3.5744 -3.5744 -1.2232 -1.2232 -0.8045 -0.8045 1.0485 1.0485 7.0052 7.0052 9.6055 9.6055 9.8031 9.8031 k = 0.4522 0.2611 0.3602 ( 1928 PWs) bands (ev): -13.5719 -13.5719 -3.5488 -3.5488 -1.2611 -1.2611 -0.8241 -0.8241 1.0105 1.0105 7.0839 7.0839 9.6232 9.6232 9.8590 9.8590 k = 0.4485 0.2590 0.3722 ( 1928 PWs) bands (ev): -13.5686 -13.5686 -3.5213 -3.5213 -1.3018 -1.3018 -0.8435 -0.8435 0.9711 0.9711 7.1656 7.1656 9.6410 9.6410 9.9184 9.9184 k = 0.4449 0.2568 0.3842 ( 1930 PWs) bands (ev): -13.5651 -13.5651 -3.4920 -3.4920 -1.3453 -1.3453 -0.8627 -0.8627 0.9305 0.9305 7.2496 7.2496 9.6588 9.6588 9.9811 9.9811 k = 0.4412 0.2547 0.3962 ( 1934 PWs) bands (ev): -13.5615 -13.5615 -3.4607 -3.4607 -1.3911 -1.3911 -0.8816 -0.8816 0.8889 0.8889 7.3353 7.3353 9.6767 9.6767 10.0469 10.0469 k = 0.4375 0.2526 0.4082 ( 1934 PWs) bands (ev): -13.5579 -13.5579 -3.4277 -3.4277 -1.4389 -1.4389 -0.9002 -0.9002 0.8464 0.8464 7.4218 7.4218 9.6949 9.6949 10.1155 10.1155 k = 0.4338 0.2505 0.4203 ( 1930 PWs) bands (ev): -13.5542 -13.5542 -3.3929 -3.3929 -1.4885 -1.4885 -0.9184 -0.9184 0.8034 0.8034 7.5083 7.5083 9.7138 9.7138 10.1867 10.1867 k = 0.4301 0.2483 0.4323 ( 1926 PWs) bands (ev): -13.5504 -13.5504 -3.3563 -3.3563 -1.5394 -1.5394 -0.9363 -0.9363 0.7599 0.7599 7.5940 7.5940 9.7338 9.7338 10.2601 10.2601 k = 0.4265 0.2462 0.4443 ( 1926 PWs) bands (ev): -13.5467 -13.5467 -3.3181 -3.3181 -1.5914 -1.5914 -0.9537 -0.9537 0.7162 0.7162 7.6777 7.6777 9.7555 9.7555 10.3354 10.3354 k = 0.4228 0.2441 0.4563 ( 1932 PWs) bands (ev): -13.5429 -13.5429 -3.2783 -3.2783 -1.6440 -1.6440 -0.9708 -0.9708 0.6723 0.6723 7.7587 7.7587 9.7793 9.7793 10.4123 10.4123 k = 0.4191 0.2420 0.4683 ( 1925 PWs) bands (ev): -13.5392 -13.5392 -3.2370 -3.2370 -1.6970 -1.6970 -0.9875 -0.9875 0.6286 0.6286 7.8358 7.8358 9.8062 9.8062 10.4903 10.4903 k = 0.4154 0.2399 0.4803 ( 1920 PWs) bands (ev): -13.5356 -13.5356 -3.1943 -3.1943 -1.7500 -1.7500 -1.0037 -1.0037 0.5850 0.5850 7.9082 7.9082 9.8367 9.8367 10.5692 10.5692 k = 0.4118 0.2377 0.4923 ( 1922 PWs) bands (ev): -13.5321 -13.5321 -3.1503 -3.1503 -1.8026 -1.8026 -1.0195 -1.0195 0.5418 0.5418 7.9749 7.9749 9.8712 9.8712 10.6485 10.6485 k = 0.4081 0.2356 0.5043 ( 1920 PWs) bands (ev): -13.5287 -13.5287 -3.1052 -3.1052 -1.8546 -1.8546 -1.0349 -1.0349 0.4990 0.4990 8.0352 8.0352 9.9101 9.9101 10.7278 10.7278 k = 0.4044 0.2335 0.5163 ( 1916 PWs) bands (ev): -13.5255 -13.5255 -3.0591 -3.0591 -1.9054 -1.9054 -1.0497 -1.0497 0.4568 0.4568 8.0884 8.0884 9.9536 9.9536 10.8066 10.8066 k = 0.4007 0.2314 0.5283 ( 1915 PWs) bands (ev): -13.5225 -13.5225 -3.0123 -3.0123 -1.9548 -1.9548 -1.0640 -1.0640 0.4152 0.4152 8.1344 8.1344 10.0014 10.0014 10.8846 10.8846 k = 0.3971 0.2292 0.5403 ( 1913 PWs) bands (ev): -13.5197 -13.5197 -2.9651 -2.9651 -2.0024 -2.0024 -1.0777 -1.0777 0.3743 0.3743 8.1729 8.1729 10.0529 10.0529 10.9613 10.9613 k = 0.3934 0.2271 0.5523 ( 1913 PWs) bands (ev): -13.5171 -13.5171 -2.9180 -2.9180 -2.0474 -2.0474 -1.0907 -1.0907 0.3343 0.3343 8.2042 8.2042 10.1072 10.1072 11.0362 11.0362 k = 0.3897 0.2250 0.5643 ( 1914 PWs) bands (ev): -13.5148 -13.5148 -2.8714 -2.8714 -2.0893 -2.0893 -1.1032 -1.1032 0.2953 0.2953 8.2286 8.2286 10.1629 10.1629 11.1090 11.1090 k = 0.3860 0.2229 0.5764 ( 1912 PWs) bands (ev): -13.5128 -13.5128 -2.8261 -2.8261 -2.1273 -2.1273 -1.1149 -1.1149 0.2573 0.2573 8.2467 8.2467 10.2185 10.2185 11.1794 11.1794 k = 0.3824 0.2208 0.5884 ( 1916 PWs) bands (ev): -13.5111 -13.5111 -2.7833 -2.7833 -2.1601 -2.1601 -1.1259 -1.1259 0.2203 0.2203 8.2592 8.2592 10.2719 10.2719 11.2470 11.2470 k = 0.3787 0.2186 0.6004 ( 1916 PWs) bands (ev): -13.5098 -13.5098 -2.7445 -2.7445 -2.1862 -2.1862 -1.1361 -1.1361 0.1846 0.1846 8.2669 8.2669 10.3211 10.3211 11.3116 11.3116 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -13.5088 -13.5088 -2.7115 -2.7115 -2.2038 -2.2038 -1.1455 -1.1455 0.1502 0.1502 8.2705 8.2705 10.3639 10.3639 11.3730 11.3730 k = 0.6188-0.0830 0.4082 ( 1914 PWs) bands (ev): -13.5077 -13.5077 -2.6615 -2.6615 -2.2236 -2.2236 -1.1605 -1.1605 0.0921 0.0921 8.2699 8.2699 10.4301 10.4301 11.4758 11.4758 k = 0.6125-0.0938 0.4082 ( 1918 PWs) bands (ev): -13.5067 -13.5067 -2.6117 -2.6117 -2.2398 -2.2398 -1.1750 -1.1750 0.0326 0.0326 8.2624 8.2624 10.4960 10.4960 11.5816 11.5816 k = 0.6062-0.1046 0.4082 ( 1918 PWs) bands (ev): -13.5059 -13.5059 -2.5643 -2.5643 -2.2505 -2.2505 -1.1889 -1.1889 -0.0282 -0.0282 8.2482 8.2482 10.5615 10.5615 11.6431 11.6431 k = 0.6000-0.1155 0.4082 ( 1922 PWs) bands (ev): -13.5053 -13.5053 -2.5221 -2.5221 -2.2528 -2.2528 -1.2021 -1.2021 -0.0902 -0.0902 8.2278 8.2278 10.6260 10.6260 11.6480 11.6480 k = 0.5938-0.1263 0.4082 ( 1920 PWs) bands (ev): -13.5049 -13.5049 -2.4895 -2.4895 -2.2426 -2.2426 -1.2147 -1.2147 -0.1535 -0.1535 8.2019 8.2019 10.6893 10.6893 11.6674 11.6674 k = 0.5875-0.1371 0.4082 ( 1920 PWs) bands (ev): -13.5046 -13.5046 -2.4698 -2.4698 -2.2165 -2.2165 -1.2265 -1.2265 -0.2180 -0.2180 8.1714 8.1714 10.7511 10.7511 11.7007 11.7007 k = 0.5813-0.1479 0.4082 ( 1920 PWs) bands (ev): -13.5044 -13.5044 -2.4623 -2.4623 -2.1756 -2.1756 -1.2376 -1.2376 -0.2835 -0.2835 8.1374 8.1374 10.8110 10.8110 11.7469 11.7469 k = 0.5750-0.1588 0.4082 ( 1924 PWs) bands (ev): -13.5044 -13.5044 -2.4631 -2.4631 -2.1238 -2.1238 -1.2479 -1.2479 -0.3502 -0.3502 8.1010 8.1010 10.8687 10.8687 11.8047 11.8047 k = 0.5687-0.1696 0.4082 ( 1928 PWs) bands (ev): -13.5044 -13.5044 -2.4685 -2.4685 -2.0649 -2.0649 -1.2572 -1.2572 -0.4178 -0.4178 8.0633 8.0633 10.9237 10.9237 11.8729 11.8729 k = 0.5625-0.1804 0.4082 ( 1934 PWs) bands (ev): -13.5044 -13.5044 -2.4761 -2.4761 -2.0017 -2.0017 -1.2656 -1.2656 -0.4864 -0.4864 8.0253 8.0253 10.9757 10.9757 11.9503 11.9503 k = 0.5563-0.1912 0.4082 ( 1924 PWs) bands (ev): -13.5045 -13.5045 -2.4845 -2.4845 -1.9356 -1.9356 -1.2730 -1.2730 -0.5557 -0.5557 7.9882 7.9882 11.0244 11.0244 12.0356 12.0356 k = 0.5500-0.2021 0.4082 ( 1924 PWs) bands (ev): -13.5047 -13.5047 -2.4930 -2.4930 -1.8679 -1.8679 -1.2791 -1.2791 -0.6258 -0.6258 7.9526 7.9526 11.0692 11.0692 12.1274 12.1274 k = 0.5437-0.2129 0.4082 ( 1922 PWs) bands (ev): -13.5048 -13.5048 -2.5011 -2.5011 -1.7993 -1.7993 -1.2837 -1.2837 -0.6964 -0.6964 7.9196 7.9196 11.1099 11.1099 12.2246 12.2246 k = 0.5375-0.2237 0.4082 ( 1926 PWs) bands (ev): -13.5050 -13.5050 -2.5084 -2.5084 -1.7309 -1.7309 -1.2866 -1.2866 -0.7674 -0.7674 7.8896 7.8896 11.1460 11.1460 12.3255 12.3255 k = 0.5312-0.2345 0.4082 ( 1926 PWs) bands (ev): -13.5052 -13.5052 -2.5148 -2.5148 -1.6639 -1.6639 -1.2868 -1.2868 -0.8386 -0.8386 7.8632 7.8632 11.1773 11.1773 12.4284 12.4284 k = 0.5250-0.2454 0.4082 ( 1938 PWs) bands (ev): -13.5053 -13.5053 -2.5201 -2.5201 -1.5999 -1.5999 -1.2832 -1.2832 -0.9094 -0.9094 7.8411 7.8411 11.2033 11.2033 12.5311 12.5311 k = 0.5188-0.2562 0.4082 ( 1946 PWs) bands (ev): -13.5054 -13.5054 -2.5244 -2.5244 -1.5423 -1.5423 -1.2734 -1.2734 -0.9794 -0.9794 7.8234 7.8234 11.2238 11.2238 12.6298 12.6298 k = 0.5125-0.2670 0.4082 ( 1946 PWs) bands (ev): -13.5055 -13.5055 -2.5274 -2.5274 -1.4958 -1.4958 -1.2534 -1.2534 -1.0476 -1.0476 7.8106 7.8106 11.2387 11.2387 12.7182 12.7182 k = 0.5062-0.2778 0.4082 ( 1946 PWs) bands (ev): -13.5056 -13.5056 -2.5293 -2.5293 -1.4660 -1.4660 -1.2196 -1.2196 -1.1123 -1.1123 7.8028 7.8028 11.2476 11.2476 12.7841 12.7841 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -13.5056 -13.5056 -2.5299 -2.5299 -1.4560 -1.4560 -1.1766 -1.1766 -1.1657 -1.1657 7.8002 7.8002 11.2506 11.2506 12.8095 12.8095 Writing output data file HBr.save init_run : 0.48s CPU 0.81s WALL ( 1 calls) electrons : 24.08s CPU 27.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.07s CPU 27.09s 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 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 366 calls) cegterg : 22.45s CPU 23.02s WALL ( 470 calls) Called by sum_band: Called by *egterg: h_psi : 10.62s CPU 11.23s WALL ( 6886 calls) s_psi : 0.10s CPU 0.09s WALL ( 6886 calls) g_psi : 0.02s CPU 0.04s WALL ( 6050 calls) cdiaghg : 10.83s CPU 10.94s WALL ( 6416 calls) cegterg:over : 0.68s CPU 0.68s WALL ( 6050 calls) cegterg:upda : 0.58s CPU 0.57s WALL ( 6050 calls) cegterg:last : 0.25s CPU 0.29s WALL ( 1215 calls) cdiaghg:chol : 0.66s CPU 0.63s WALL ( 6416 calls) cdiaghg:inve : 0.11s CPU 0.14s WALL ( 6416 calls) cdiaghg:para : 0.68s CPU 0.81s WALL ( 12832 calls) Called by h_psi: h_psi:vloc : 10.24s CPU 10.83s WALL ( 6886 calls) h_psi:vnl : 0.34s CPU 0.38s WALL ( 6886 calls) add_vuspsi : 0.10s CPU 0.11s WALL ( 6886 calls) General routines calbec : 0.22s CPU 0.26s WALL ( 6886 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.60s CPU 10.14s WALL ( 235468 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.07s WALL ( 732 calls) Parallel routines fft_scatter : 4.81s CPU 5.10s WALL ( 235491 calls) PWSCF : 0m29.62s CPU 1m 3.41s WALL This run was terminated on: 16: 4:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=