Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:55 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: ./GeSe.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 3 189 125 23 Max 14 11 4 192 134 26 Sum 475 367 121 6855 4693 893 bravais-lattice index = 14 lattice parameter (alat) = 7.6566 a.u. unit-cell volume = 317.3952 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.656644 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Se 6.00 78.96000 Se( 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= 367 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027248 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027248 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027248 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027248 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027248 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027248 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027248 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027248 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027248 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027248 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027248 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027248 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027248 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027248 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027248 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027248 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027248 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027248 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027248 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027248 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027248 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027248 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027248 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027248 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027248 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027248 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027248 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027248 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027248 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027248 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027248 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027248 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027248 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027248 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027248 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027248 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027248 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027248 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027248 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027248 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027248 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027248 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027248 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027248 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027248 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027248 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027248 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027248 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027248 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027248 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027248 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027248 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027248 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027248 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027248 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027248 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027248 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027248 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027248 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027248 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027248 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027248 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027248 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027248 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027248 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027248 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027248 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027248 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027248 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027248 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027248 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027248 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027248 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027248 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027248 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027248 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027248 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027248 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027248 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027248 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027248 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027248 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027248 k( 85) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027248 k( 86) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027248 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027248 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027248 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027248 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027248 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027248 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027248 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027248 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027248 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027248 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027248 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027248 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027248 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027248 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027248 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027248 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027248 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027248 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027248 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027248 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027248 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027248 k( 108) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027248 k( 109) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027248 k( 110) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027248 k( 111) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027248 k( 112) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027248 k( 113) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027248 k( 114) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027248 k( 115) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027248 k( 116) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027248 k( 117) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027248 k( 118) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027248 k( 119) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027248 k( 120) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027248 k( 121) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027248 k( 122) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027248 k( 123) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027248 k( 124) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027248 k( 125) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027248 k( 126) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027248 k( 127) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027248 k( 128) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027248 k( 129) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027248 k( 130) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027248 k( 131) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027248 k( 132) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027248 k( 133) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027248 k( 134) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027248 k( 135) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027248 k( 136) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027248 k( 137) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027248 k( 138) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027248 k( 139) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027248 k( 140) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027248 k( 141) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027248 k( 142) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027248 k( 143) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027248 k( 144) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027248 k( 145) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027248 k( 146) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027248 k( 147) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027248 k( 148) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027248 k( 149) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027248 k( 150) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027248 k( 151) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027248 k( 152) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027248 k( 153) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027248 k( 154) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027248 k( 155) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027248 k( 156) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027248 k( 157) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027248 k( 158) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027248 k( 159) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027248 k( 160) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027248 k( 161) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027248 k( 162) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027248 k( 163) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027248 k( 164) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027248 k( 165) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027248 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 168) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027248 k( 169) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027248 k( 170) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027248 k( 171) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027248 k( 172) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027248 k( 173) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027248 k( 174) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027248 k( 175) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027248 k( 176) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027248 k( 177) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027248 k( 178) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027248 k( 179) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027248 k( 180) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027248 k( 181) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027248 k( 182) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027248 k( 183) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027248 k( 184) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027248 k( 185) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027248 k( 186) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027248 k( 187) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027248 k( 188) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027248 k( 189) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027248 k( 190) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027248 k( 191) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027248 k( 192) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027248 k( 193) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027248 k( 194) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027248 k( 195) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027248 k( 196) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027248 k( 197) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027248 k( 198) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027248 k( 199) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027248 k( 200) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027248 k( 201) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027248 k( 202) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027248 k( 203) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027248 k( 204) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027248 k( 205) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027248 k( 206) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027248 k( 207) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027248 k( 208) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027248 k( 209) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027248 k( 210) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027248 k( 211) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027248 k( 212) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027248 k( 213) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027248 k( 214) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027248 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027248 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027248 k( 217) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027248 k( 218) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027248 k( 219) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027248 k( 220) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027248 k( 221) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027248 k( 222) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027248 k( 223) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027248 k( 224) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027248 k( 225) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027248 k( 226) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027248 k( 227) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027248 k( 228) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027248 k( 229) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027248 k( 230) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027248 k( 231) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027248 k( 232) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027248 k( 233) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027248 k( 234) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027248 k( 235) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027248 k( 236) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027248 k( 237) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027248 k( 238) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027248 k( 239) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027248 k( 240) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027248 k( 241) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027248 k( 242) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027248 k( 243) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027248 k( 244) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027248 k( 245) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027248 k( 246) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027248 k( 247) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027248 k( 248) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027248 k( 249) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027248 k( 250) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027248 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027248 k( 252) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027248 k( 253) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027248 k( 254) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027248 k( 255) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027248 k( 256) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027248 k( 257) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027248 k( 258) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027248 k( 259) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027248 k( 260) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027248 k( 261) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027248 k( 262) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027248 k( 263) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027248 k( 264) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027248 k( 265) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027248 k( 266) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027248 k( 267) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027248 k( 268) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027248 k( 269) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027248 k( 270) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027248 k( 271) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027248 k( 272) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027248 k( 273) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027248 k( 274) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027248 k( 275) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027248 k( 276) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027248 k( 277) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027248 k( 278) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027248 k( 279) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027248 k( 280) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027248 k( 281) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027248 k( 282) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027248 k( 283) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027248 k( 284) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027248 k( 285) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027248 k( 286) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027248 k( 287) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027248 k( 288) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027248 k( 289) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027248 k( 290) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027248 k( 291) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027248 k( 292) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027248 k( 293) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027248 k( 294) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027248 k( 295) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027248 k( 296) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027248 k( 297) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027248 k( 298) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027248 k( 299) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027248 k( 300) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027248 k( 301) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027248 k( 302) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027248 k( 303) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027248 k( 304) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027248 k( 305) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027248 k( 306) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027248 k( 307) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027248 k( 308) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027248 k( 309) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027248 k( 310) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027248 k( 311) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027248 k( 312) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027248 k( 313) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027248 k( 314) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027248 k( 315) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027248 k( 316) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027248 k( 317) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027248 k( 318) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027248 k( 319) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027248 k( 320) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027248 k( 321) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027248 k( 322) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027248 k( 323) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027248 k( 324) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027248 k( 325) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027248 k( 326) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027248 k( 327) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027248 k( 328) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027248 k( 329) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027248 k( 330) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027248 k( 331) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027248 k( 332) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027248 k( 333) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027248 k( 334) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027248 k( 335) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027248 k( 336) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027248 k( 337) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027248 k( 338) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027248 k( 339) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027248 k( 340) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027248 k( 341) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027248 k( 342) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027248 k( 343) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027248 k( 344) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027248 k( 345) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027248 k( 346) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027248 k( 347) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027248 k( 348) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027248 k( 349) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027248 k( 350) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027248 k( 351) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027248 k( 352) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027248 k( 353) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027248 k( 354) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027248 k( 355) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027248 k( 356) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027248 k( 357) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027248 k( 358) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027248 k( 359) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027248 k( 360) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027248 k( 361) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027248 k( 362) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027248 k( 363) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027248 k( 364) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027248 k( 365) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027248 k( 366) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027248 k( 367) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027248 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 2) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0027248 k( 3) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0027248 k( 4) = ( 0.0272727 0.0000000 0.0272727), wk = 0.0027248 k( 5) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0027248 k( 6) = ( 0.0454546 0.0000000 0.0454546), wk = 0.0027248 k( 7) = ( 0.0545455 0.0000000 0.0545454), wk = 0.0027248 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027248 k( 9) = ( 0.0727273 0.0000000 0.0727273), wk = 0.0027248 k( 10) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0027248 k( 11) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0027248 k( 12) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0027248 k( 13) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0027248 k( 14) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0027248 k( 15) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0027248 k( 16) = ( 0.1363636 0.0000000 0.1363636), wk = 0.0027248 k( 17) = ( 0.1454545 0.0000000 0.1454545), wk = 0.0027248 k( 18) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0027248 k( 19) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0027248 k( 20) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0027248 k( 21) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0027248 k( 22) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0027248 k( 23) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0027248 k( 24) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0027248 k( 25) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0027248 k( 26) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0027248 k( 27) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0027248 k( 28) = ( 0.2454545 0.0000000 0.2454545), wk = 0.0027248 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027248 k( 30) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0027248 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027248 k( 32) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0027248 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027248 k( 34) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0027248 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027248 k( 36) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0027248 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027248 k( 38) = ( 0.3363636 0.0000000 0.3363636), wk = 0.0027248 k( 39) = ( 0.3454546 0.0000000 0.3454546), wk = 0.0027248 k( 40) = ( 0.3545454 0.0000000 0.3545454), wk = 0.0027248 k( 41) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0027248 k( 42) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0027248 k( 43) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0027248 k( 44) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0027248 k( 45) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0027248 k( 46) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0027248 k( 47) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0027248 k( 48) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0027248 k( 49) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0027248 k( 50) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0027248 k( 51) = ( 0.4545455 0.0000000 0.4545454), wk = 0.0027248 k( 52) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0027248 k( 53) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0027248 k( 54) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0027248 k( 55) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0027248 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027248 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027248 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027248 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027248 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027248 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027248 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027248 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027248 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027248 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027248 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027248 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027248 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027248 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027248 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027248 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027248 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027248 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027248 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027248 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027248 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027248 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027248 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027248 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027248 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027248 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027248 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027248 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027248 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027248 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027248 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027248 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027248 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027248 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027248 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027248 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027248 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027248 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027248 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027248 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027248 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027248 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027248 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027248 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027248 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027248 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027248 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027248 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027248 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027248 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027248 k( 108) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027248 k( 109) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027248 k( 110) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027248 k( 111) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027248 k( 112) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027248 k( 113) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027248 k( 114) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0027248 k( 115) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027248 k( 116) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027248 k( 117) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027248 k( 118) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027248 k( 119) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027248 k( 120) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027248 k( 121) = ( 0.2860169 0.2860169 0.5720339), wk = 0.0027248 k( 122) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027248 k( 123) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027248 k( 124) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0027248 k( 125) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027248 k( 126) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027248 k( 127) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027248 k( 128) = ( 0.2415254 0.2415254 0.4830508), wk = 0.0027248 k( 129) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027248 k( 130) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027248 k( 131) = ( 0.2224576 0.2224576 0.4449152), wk = 0.0027248 k( 132) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027248 k( 133) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027248 k( 134) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027248 k( 135) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027248 k( 136) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027248 k( 137) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027248 k( 138) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027248 k( 139) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027248 k( 140) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027248 k( 141) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027248 k( 142) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027248 k( 143) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027248 k( 144) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027248 k( 145) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0027248 k( 146) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027248 k( 147) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027248 k( 148) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027248 k( 149) = ( 0.1080509 0.1080509 0.2161017), wk = 0.0027248 k( 150) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027248 k( 151) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027248 k( 152) = ( 0.0889830 0.0889830 0.1779661), wk = 0.0027248 k( 153) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027248 k( 154) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027248 k( 155) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027248 k( 156) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027248 k( 157) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027248 k( 158) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027248 k( 159) = ( 0.0444915 0.0444915 0.0889830), wk = 0.0027248 k( 160) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027248 k( 161) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027248 k( 162) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027248 k( 163) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027248 k( 164) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027248 k( 165) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027248 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 168) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027248 k( 169) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027248 k( 170) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027248 k( 171) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027248 k( 172) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027248 k( 173) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027248 k( 174) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027248 k( 175) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027248 k( 176) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027248 k( 177) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027248 k( 178) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027248 k( 179) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027248 k( 180) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027248 k( 181) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027248 k( 182) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027248 k( 183) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027248 k( 184) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027248 k( 185) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027248 k( 186) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027248 k( 187) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027248 k( 188) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027248 k( 189) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027248 k( 190) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027248 k( 191) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027248 k( 192) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027248 k( 193) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027248 k( 194) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027248 k( 195) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027248 k( 196) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027248 k( 197) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027248 k( 198) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027248 k( 199) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027248 k( 200) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027248 k( 201) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027248 k( 202) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027248 k( 203) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027248 k( 204) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027248 k( 205) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027248 k( 206) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027248 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027248 k( 208) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027248 k( 209) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027248 k( 210) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027248 k( 211) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027248 k( 212) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027248 k( 213) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027248 k( 214) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027248 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027248 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027248 k( 217) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027248 k( 218) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027248 k( 219) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027248 k( 220) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027248 k( 221) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027248 k( 222) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027248 k( 223) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027248 k( 224) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027248 k( 225) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027248 k( 226) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027248 k( 227) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027248 k( 228) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027248 k( 229) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027248 k( 230) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027248 k( 231) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027248 k( 232) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027248 k( 233) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027248 k( 234) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027248 k( 235) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027248 k( 236) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027248 k( 237) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027248 k( 238) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027248 k( 239) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027248 k( 240) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027248 k( 241) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027248 k( 242) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027248 k( 243) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027248 k( 244) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027248 k( 245) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027248 k( 246) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027248 k( 247) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027248 k( 248) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027248 k( 249) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027248 k( 250) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027248 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027248 k( 252) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027248 k( 253) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027248 k( 254) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027248 k( 255) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027248 k( 256) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027248 k( 257) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027248 k( 258) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027248 k( 259) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027248 k( 260) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027248 k( 261) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027248 k( 262) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027248 k( 263) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027248 k( 264) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027248 k( 265) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027248 k( 266) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027248 k( 267) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027248 k( 268) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027248 k( 269) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027248 k( 270) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027248 k( 271) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027248 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027248 k( 273) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027248 k( 274) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027248 k( 275) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027248 k( 276) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027248 k( 277) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027248 k( 278) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027248 k( 279) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027248 k( 280) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027248 k( 281) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027248 k( 282) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027248 k( 283) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027248 k( 284) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027248 k( 285) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027248 k( 286) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027248 k( 287) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027248 k( 288) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027248 k( 289) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027248 k( 290) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027248 k( 291) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027248 k( 292) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027248 k( 293) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027248 k( 294) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027248 k( 295) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027248 k( 296) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027248 k( 297) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027248 k( 298) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027248 k( 299) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027248 k( 300) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027248 k( 301) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027248 k( 302) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027248 k( 303) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027248 k( 304) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027248 k( 305) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027248 k( 306) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027248 k( 307) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027248 k( 308) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027248 k( 309) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027248 k( 310) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027248 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027248 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027248 k( 313) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027248 k( 314) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027248 k( 315) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027248 k( 316) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027248 k( 317) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027248 k( 318) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027248 k( 319) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027248 k( 320) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027248 k( 321) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027248 k( 322) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027248 k( 323) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027248 k( 324) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027248 k( 325) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027248 k( 326) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027248 k( 327) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027248 k( 328) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027248 k( 329) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027248 k( 330) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027248 k( 331) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027248 k( 332) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027248 k( 333) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027248 k( 334) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027248 k( 335) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027248 k( 336) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027248 k( 337) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027248 k( 338) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027248 k( 339) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027248 k( 340) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027248 k( 341) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027248 k( 342) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027248 k( 343) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027248 k( 344) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027248 k( 345) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027248 k( 346) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027248 k( 347) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027248 k( 348) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027248 k( 349) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027248 k( 350) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027248 k( 351) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027248 k( 352) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027248 k( 353) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027248 k( 354) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027248 k( 355) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027248 k( 356) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027248 k( 357) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027248 k( 358) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027248 k( 359) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027248 k( 360) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027248 k( 361) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027248 k( 362) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027248 k( 363) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027248 k( 364) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027248 k( 365) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027248 k( 366) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027248 k( 367) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 4693 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 18) NL pseudopotentials 0.01 Mb ( 17, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 191) G-vector shells 0.00 Mb ( 94) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 34, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) The potential is recalculated from file : ./GeSe.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.2 secs Computing kpt #: 4 total cpu time spent up to now is 1.3 secs Computing kpt #: 5 total cpu time spent up to now is 1.4 secs Computing kpt #: 6 total cpu time spent up to now is 1.5 secs Computing kpt #: 7 total cpu time spent up to now is 1.5 secs Computing kpt #: 8 total cpu time spent up to now is 1.6 secs Computing kpt #: 9 total cpu time spent up to now is 1.7 secs Computing kpt #: 10 total cpu time spent up to now is 1.7 secs Computing kpt #: 11 total cpu time spent up to now is 1.8 secs Computing kpt #: 12 total cpu time spent up to now is 1.8 secs Computing kpt #: 13 total cpu time spent up to now is 1.9 secs Computing kpt #: 14 total cpu time spent up to now is 2.0 secs Computing kpt #: 15 total cpu time spent up to now is 2.0 secs Computing kpt #: 16 total cpu time spent up to now is 2.1 secs Computing kpt #: 17 total cpu time spent up to now is 2.1 secs Computing kpt #: 18 total cpu time spent up to now is 2.2 secs Computing kpt #: 19 total cpu time spent up to now is 2.2 secs Computing kpt #: 20 total cpu time spent up to now is 2.3 secs Computing kpt #: 21 total cpu time spent up to now is 2.3 secs Computing kpt #: 22 total cpu time spent up to now is 2.4 secs Computing kpt #: 23 total cpu time spent up to now is 2.4 secs Computing kpt #: 24 total cpu time spent up to now is 2.6 secs Computing kpt #: 25 total cpu time spent up to now is 2.9 secs Computing kpt #: 26 total cpu time spent up to now is 2.9 secs Computing kpt #: 27 total cpu time spent up to now is 3.0 secs Computing kpt #: 28 total cpu time spent up to now is 3.0 secs Computing kpt #: 29 total cpu time spent up to now is 3.1 secs Computing kpt #: 30 total cpu time spent up to now is 3.1 secs Computing kpt #: 31 total cpu time spent up to now is 3.2 secs Computing kpt #: 32 total cpu time spent up to now is 3.2 secs Computing kpt #: 33 total cpu time spent up to now is 3.3 secs Computing kpt #: 34 total cpu time spent up to now is 3.4 secs Computing kpt #: 35 total cpu time spent up to now is 3.4 secs Computing kpt #: 36 total cpu time spent up to now is 3.5 secs Computing kpt #: 37 total cpu time spent up to now is 3.5 secs Computing kpt #: 38 total cpu time spent up to now is 3.6 secs Computing kpt #: 39 total cpu time spent up to now is 3.6 secs Computing kpt #: 40 total cpu time spent up to now is 3.7 secs Computing kpt #: 41 total cpu time spent up to now is 3.7 secs Computing kpt #: 42 total cpu time spent up to now is 3.7 secs Computing kpt #: 43 total cpu time spent up to now is 3.8 secs Computing kpt #: 44 total cpu time spent up to now is 3.8 secs Computing kpt #: 45 total cpu time spent up to now is 3.9 secs Computing kpt #: 46 total cpu time spent up to now is 3.9 secs Computing kpt #: 47 total cpu time spent up to now is 4.0 secs Computing kpt #: 48 total cpu time spent up to now is 4.0 secs Computing kpt #: 49 total cpu time spent up to now is 4.1 secs Computing kpt #: 50 total cpu time spent up to now is 4.1 secs Computing kpt #: 51 total cpu time spent up to now is 4.2 secs Computing kpt #: 52 total cpu time spent up to now is 4.2 secs Computing kpt #: 53 total cpu time spent up to now is 4.3 secs Computing kpt #: 54 total cpu time spent up to now is 4.3 secs Computing kpt #: 55 total cpu time spent up to now is 4.4 secs Computing kpt #: 56 total cpu time spent up to now is 4.4 secs Computing kpt #: 57 total cpu time spent up to now is 4.5 secs Computing kpt #: 58 total cpu time spent up to now is 4.5 secs Computing kpt #: 59 total cpu time spent up to now is 4.5 secs Computing kpt #: 60 total cpu time spent up to now is 4.6 secs Computing kpt #: 61 total cpu time spent up to now is 4.6 secs Computing kpt #: 62 total cpu time spent up to now is 4.7 secs Computing kpt #: 63 total cpu time spent up to now is 4.7 secs Computing kpt #: 64 total cpu time spent up to now is 4.7 secs Computing kpt #: 65 total cpu time spent up to now is 4.8 secs Computing kpt #: 66 total cpu time spent up to now is 4.8 secs Computing kpt #: 67 total cpu time spent up to now is 4.9 secs Computing kpt #: 68 total cpu time spent up to now is 4.9 secs Computing kpt #: 69 total cpu time spent up to now is 5.0 secs Computing kpt #: 70 total cpu time spent up to now is 5.0 secs Computing kpt #: 71 total cpu time spent up to now is 5.0 secs Computing kpt #: 72 total cpu time spent up to now is 5.1 secs Computing kpt #: 73 total cpu time spent up to now is 5.1 secs Computing kpt #: 74 total cpu time spent up to now is 5.2 secs Computing kpt #: 75 total cpu time spent up to now is 5.2 secs Computing kpt #: 76 total cpu time spent up to now is 5.3 secs Computing kpt #: 77 total cpu time spent up to now is 5.3 secs Computing kpt #: 78 total cpu time spent up to now is 5.3 secs Computing kpt #: 79 total cpu time spent up to now is 5.4 secs Computing kpt #: 80 total cpu time spent up to now is 5.4 secs Computing kpt #: 81 total cpu time spent up to now is 5.5 secs Computing kpt #: 82 total cpu time spent up to now is 5.5 secs Computing kpt #: 83 total cpu time spent up to now is 5.6 secs Computing kpt #: 84 total cpu time spent up to now is 5.6 secs Computing kpt #: 85 total cpu time spent up to now is 5.7 secs Computing kpt #: 86 total cpu time spent up to now is 5.7 secs Computing kpt #: 87 total cpu time spent up to now is 5.8 secs Computing kpt #: 88 total cpu time spent up to now is 5.8 secs Computing kpt #: 89 total cpu time spent up to now is 5.9 secs Computing kpt #: 90 total cpu time spent up to now is 5.9 secs Computing kpt #: 91 total cpu time spent up to now is 6.0 secs Computing kpt #: 92 total cpu time spent up to now is 6.0 secs Computing kpt #: 93 total cpu time spent up to now is 6.1 secs Computing kpt #: 94 total cpu time spent up to now is 6.1 secs Computing kpt #: 95 total cpu time spent up to now is 6.1 secs Computing kpt #: 96 total cpu time spent up to now is 6.2 secs Computing kpt #: 97 total cpu time spent up to now is 6.2 secs Computing kpt #: 98 total cpu time spent up to now is 6.3 secs Computing kpt #: 99 total cpu time spent up to now is 6.3 secs Computing kpt #: 100 total cpu time spent up to now is 6.4 secs Computing kpt #: 101 total cpu time spent up to now is 6.4 secs Computing kpt #: 102 total cpu time spent up to now is 6.5 secs Computing kpt #: 103 total cpu time spent up to now is 6.5 secs Computing kpt #: 104 total cpu time spent up to now is 6.5 secs Computing kpt #: 105 total cpu time spent up to now is 6.6 secs Computing kpt #: 106 total cpu time spent up to now is 6.6 secs Computing kpt #: 107 total cpu time spent up to now is 6.7 secs Computing kpt #: 108 total cpu time spent up to now is 6.7 secs Computing kpt #: 109 total cpu time spent up to now is 6.8 secs Computing kpt #: 110 total cpu time spent up to now is 6.8 secs Computing kpt #: 111 total cpu time spent up to now is 6.8 secs Computing kpt #: 112 total cpu time spent up to now is 6.9 secs Computing kpt #: 113 total cpu time spent up to now is 6.9 secs Computing kpt #: 114 total cpu time spent up to now is 7.0 secs Computing kpt #: 115 total cpu time spent up to now is 7.0 secs Computing kpt #: 116 total cpu time spent up to now is 7.1 secs Computing kpt #: 117 total cpu time spent up to now is 7.1 secs Computing kpt #: 118 total cpu time spent up to now is 7.2 secs Computing kpt #: 119 total cpu time spent up to now is 7.3 secs Computing kpt #: 120 total cpu time spent up to now is 7.3 secs Computing kpt #: 121 total cpu time spent up to now is 7.4 secs Computing kpt #: 122 total cpu time spent up to now is 7.4 secs Computing kpt #: 123 total cpu time spent up to now is 7.5 secs Computing kpt #: 124 total cpu time spent up to now is 7.6 secs Computing kpt #: 125 total cpu time spent up to now is 7.7 secs Computing kpt #: 126 total cpu time spent up to now is 7.7 secs Computing kpt #: 127 total cpu time spent up to now is 7.8 secs Computing kpt #: 128 total cpu time spent up to now is 7.8 secs Computing kpt #: 129 total cpu time spent up to now is 7.9 secs Computing kpt #: 130 total cpu time spent up to now is 7.9 secs Computing kpt #: 131 total cpu time spent up to now is 8.0 secs Computing kpt #: 132 total cpu time spent up to now is 8.0 secs Computing kpt #: 133 total cpu time spent up to now is 8.1 secs Computing kpt #: 134 total cpu time spent up to now is 8.1 secs Computing kpt #: 135 total cpu time spent up to now is 8.2 secs Computing kpt #: 136 total cpu time spent up to now is 8.2 secs Computing kpt #: 137 total cpu time spent up to now is 8.3 secs Computing kpt #: 138 total cpu time spent up to now is 8.3 secs Computing kpt #: 139 total cpu time spent up to now is 8.4 secs Computing kpt #: 140 total cpu time spent up to now is 8.4 secs Computing kpt #: 141 total cpu time spent up to now is 8.5 secs Computing kpt #: 142 total cpu time spent up to now is 8.5 secs Computing kpt #: 143 total cpu time spent up to now is 8.6 secs Computing kpt #: 144 total cpu time spent up to now is 8.6 secs Computing kpt #: 145 total cpu time spent up to now is 8.7 secs Computing kpt #: 146 total cpu time spent up to now is 8.7 secs Computing kpt #: 147 total cpu time spent up to now is 8.8 secs Computing kpt #: 148 total cpu time spent up to now is 8.9 secs Computing kpt #: 149 total cpu time spent up to now is 8.9 secs Computing kpt #: 150 total cpu time spent up to now is 9.0 secs Computing kpt #: 151 total cpu time spent up to now is 9.0 secs Computing kpt #: 152 total cpu time spent up to now is 9.1 secs Computing kpt #: 153 total cpu time spent up to now is 9.1 secs Computing kpt #: 154 total cpu time spent up to now is 9.2 secs Computing kpt #: 155 total cpu time spent up to now is 9.2 secs Computing kpt #: 156 total cpu time spent up to now is 9.3 secs Computing kpt #: 157 total cpu time spent up to now is 9.4 secs Computing kpt #: 158 total cpu time spent up to now is 9.5 secs Computing kpt #: 159 total cpu time spent up to now is 9.5 secs Computing kpt #: 160 total cpu time spent up to now is 9.6 secs Computing kpt #: 161 total cpu time spent up to now is 9.7 secs Computing kpt #: 162 total cpu time spent up to now is 9.8 secs Computing kpt #: 163 total cpu time spent up to now is 9.9 secs Computing kpt #: 164 total cpu time spent up to now is 10.0 secs Computing kpt #: 165 total cpu time spent up to now is 10.0 secs Computing kpt #: 166 total cpu time spent up to now is 10.1 secs Computing kpt #: 167 total cpu time spent up to now is 10.1 secs Computing kpt #: 168 total cpu time spent up to now is 10.2 secs Computing kpt #: 169 total cpu time spent up to now is 10.2 secs Computing kpt #: 170 total cpu time spent up to now is 10.3 secs Computing kpt #: 171 total cpu time spent up to now is 10.4 secs Computing kpt #: 172 total cpu time spent up to now is 10.4 secs Computing kpt #: 173 total cpu time spent up to now is 10.5 secs Computing kpt #: 174 total cpu time spent up to now is 10.6 secs Computing kpt #: 175 total cpu time spent up to now is 10.6 secs Computing kpt #: 176 total cpu time spent up to now is 10.7 secs Computing kpt #: 177 total cpu time spent up to now is 10.8 secs Computing kpt #: 178 total cpu time spent up to now is 10.8 secs Computing kpt #: 179 total cpu time spent up to now is 10.9 secs Computing kpt #: 180 total cpu time spent up to now is 10.9 secs Computing kpt #: 181 total cpu time spent up to now is 11.0 secs Computing kpt #: 182 total cpu time spent up to now is 11.0 secs Computing kpt #: 183 total cpu time spent up to now is 11.1 secs Computing kpt #: 184 total cpu time spent up to now is 11.1 secs Computing kpt #: 185 total cpu time spent up to now is 11.2 secs Computing kpt #: 186 total cpu time spent up to now is 11.2 secs Computing kpt #: 187 total cpu time spent up to now is 11.3 secs Computing kpt #: 188 total cpu time spent up to now is 11.3 secs Computing kpt #: 189 total cpu time spent up to now is 11.4 secs Computing kpt #: 190 total cpu time spent up to now is 11.4 secs Computing kpt #: 191 total cpu time spent up to now is 11.5 secs Computing kpt #: 192 total cpu time spent up to now is 11.5 secs Computing kpt #: 193 total cpu time spent up to now is 11.6 secs Computing kpt #: 194 total cpu time spent up to now is 11.6 secs Computing kpt #: 195 total cpu time spent up to now is 11.7 secs Computing kpt #: 196 total cpu time spent up to now is 11.7 secs Computing kpt #: 197 total cpu time spent up to now is 11.8 secs Computing kpt #: 198 total cpu time spent up to now is 11.8 secs Computing kpt #: 199 total cpu time spent up to now is 11.9 secs Computing kpt #: 200 total cpu time spent up to now is 11.9 secs Computing kpt #: 201 total cpu time spent up to now is 12.0 secs Computing kpt #: 202 total cpu time spent up to now is 12.0 secs Computing kpt #: 203 total cpu time spent up to now is 12.0 secs Computing kpt #: 204 total cpu time spent up to now is 12.1 secs Computing kpt #: 205 total cpu time spent up to now is 12.1 secs Computing kpt #: 206 total cpu time spent up to now is 12.2 secs Computing kpt #: 207 total cpu time spent up to now is 12.2 secs Computing kpt #: 208 total cpu time spent up to now is 12.3 secs Computing kpt #: 209 total cpu time spent up to now is 12.3 secs Computing kpt #: 210 total cpu time spent up to now is 12.4 secs Computing kpt #: 211 total cpu time spent up to now is 12.4 secs Computing kpt #: 212 total cpu time spent up to now is 12.5 secs Computing kpt #: 213 total cpu time spent up to now is 12.5 secs Computing kpt #: 214 total cpu time spent up to now is 12.6 secs Computing kpt #: 215 total cpu time spent up to now is 12.6 secs Computing kpt #: 216 total cpu time spent up to now is 12.7 secs Computing kpt #: 217 total cpu time spent up to now is 12.7 secs Computing kpt #: 218 total cpu time spent up to now is 12.8 secs Computing kpt #: 219 total cpu time spent up to now is 12.8 secs Computing kpt #: 220 total cpu time spent up to now is 12.9 secs Computing kpt #: 221 total cpu time spent up to now is 12.9 secs Computing kpt #: 222 total cpu time spent up to now is 13.0 secs Computing kpt #: 223 total cpu time spent up to now is 13.1 secs Computing kpt #: 224 total cpu time spent up to now is 13.1 secs Computing kpt #: 225 total cpu time spent up to now is 13.2 secs Computing kpt #: 226 total cpu time spent up to now is 13.2 secs Computing kpt #: 227 total cpu time spent up to now is 13.3 secs Computing kpt #: 228 total cpu time spent up to now is 13.3 secs Computing kpt #: 229 total cpu time spent up to now is 13.4 secs Computing kpt #: 230 total cpu time spent up to now is 13.5 secs Computing kpt #: 231 total cpu time spent up to now is 13.5 secs Computing kpt #: 232 total cpu time spent up to now is 13.6 secs Computing kpt #: 233 total cpu time spent up to now is 13.6 secs Computing kpt #: 234 total cpu time spent up to now is 13.7 secs Computing kpt #: 235 total cpu time spent up to now is 13.7 secs Computing kpt #: 236 total cpu time spent up to now is 13.8 secs Computing kpt #: 237 total cpu time spent up to now is 13.8 secs Computing kpt #: 238 total cpu time spent up to now is 13.9 secs Computing kpt #: 239 total cpu time spent up to now is 13.9 secs Computing kpt #: 240 total cpu time spent up to now is 14.0 secs Computing kpt #: 241 total cpu time spent up to now is 14.0 secs Computing kpt #: 242 total cpu time spent up to now is 14.1 secs Computing kpt #: 243 total cpu time spent up to now is 14.1 secs Computing kpt #: 244 total cpu time spent up to now is 14.2 secs Computing kpt #: 245 total cpu time spent up to now is 14.2 secs Computing kpt #: 246 total cpu time spent up to now is 14.2 secs Computing kpt #: 247 total cpu time spent up to now is 14.3 secs Computing kpt #: 248 total cpu time spent up to now is 14.3 secs Computing kpt #: 249 total cpu time spent up to now is 14.4 secs Computing kpt #: 250 total cpu time spent up to now is 14.4 secs Computing kpt #: 251 total cpu time spent up to now is 14.5 secs Computing kpt #: 252 total cpu time spent up to now is 14.5 secs Computing kpt #: 253 total cpu time spent up to now is 14.5 secs Computing kpt #: 254 total cpu time spent up to now is 14.6 secs Computing kpt #: 255 total cpu time spent up to now is 14.6 secs Computing kpt #: 256 total cpu time spent up to now is 14.7 secs Computing kpt #: 257 total cpu time spent up to now is 14.7 secs Computing kpt #: 258 total cpu time spent up to now is 14.8 secs Computing kpt #: 259 total cpu time spent up to now is 14.8 secs Computing kpt #: 260 total cpu time spent up to now is 14.9 secs Computing kpt #: 261 total cpu time spent up to now is 14.9 secs Computing kpt #: 262 total cpu time spent up to now is 14.9 secs Computing kpt #: 263 total cpu time spent up to now is 15.0 secs Computing kpt #: 264 total cpu time spent up to now is 15.0 secs Computing kpt #: 265 total cpu time spent up to now is 15.1 secs Computing kpt #: 266 total cpu time spent up to now is 15.1 secs Computing kpt #: 267 total cpu time spent up to now is 15.2 secs Computing kpt #: 268 total cpu time spent up to now is 15.2 secs Computing kpt #: 269 total cpu time spent up to now is 15.3 secs Computing kpt #: 270 total cpu time spent up to now is 15.3 secs Computing kpt #: 271 total cpu time spent up to now is 15.4 secs Computing kpt #: 272 total cpu time spent up to now is 15.4 secs Computing kpt #: 273 total cpu time spent up to now is 15.5 secs Computing kpt #: 274 total cpu time spent up to now is 15.5 secs Computing kpt #: 275 total cpu time spent up to now is 15.6 secs Computing kpt #: 276 total cpu time spent up to now is 15.7 secs Computing kpt #: 277 total cpu time spent up to now is 15.7 secs Computing kpt #: 278 total cpu time spent up to now is 15.8 secs Computing kpt #: 279 total cpu time spent up to now is 15.8 secs Computing kpt #: 280 total cpu time spent up to now is 15.9 secs Computing kpt #: 281 total cpu time spent up to now is 16.0 secs Computing kpt #: 282 total cpu time spent up to now is 16.0 secs Computing kpt #: 283 total cpu time spent up to now is 16.1 secs Computing kpt #: 284 total cpu time spent up to now is 16.2 secs Computing kpt #: 285 total cpu time spent up to now is 16.2 secs Computing kpt #: 286 total cpu time spent up to now is 16.3 secs Computing kpt #: 287 total cpu time spent up to now is 16.3 secs Computing kpt #: 288 total cpu time spent up to now is 16.4 secs Computing kpt #: 289 total cpu time spent up to now is 16.4 secs Computing kpt #: 290 total cpu time spent up to now is 16.5 secs Computing kpt #: 291 total cpu time spent up to now is 16.5 secs Computing kpt #: 292 total cpu time spent up to now is 16.6 secs Computing kpt #: 293 total cpu time spent up to now is 16.7 secs Computing kpt #: 294 total cpu time spent up to now is 16.7 secs Computing kpt #: 295 total cpu time spent up to now is 16.8 secs Computing kpt #: 296 total cpu time spent up to now is 16.8 secs Computing kpt #: 297 total cpu time spent up to now is 16.9 secs Computing kpt #: 298 total cpu time spent up to now is 16.9 secs Computing kpt #: 299 total cpu time spent up to now is 17.0 secs Computing kpt #: 300 total cpu time spent up to now is 17.0 secs Computing kpt #: 301 total cpu time spent up to now is 17.1 secs Computing kpt #: 302 total cpu time spent up to now is 17.2 secs Computing kpt #: 303 total cpu time spent up to now is 17.2 secs Computing kpt #: 304 total cpu time spent up to now is 17.3 secs Computing kpt #: 305 total cpu time spent up to now is 17.3 secs Computing kpt #: 306 total cpu time spent up to now is 17.4 secs Computing kpt #: 307 total cpu time spent up to now is 17.4 secs Computing kpt #: 308 total cpu time spent up to now is 17.5 secs Computing kpt #: 309 total cpu time spent up to now is 17.6 secs Computing kpt #: 310 total cpu time spent up to now is 17.7 secs Computing kpt #: 311 total cpu time spent up to now is 17.7 secs Computing kpt #: 312 total cpu time spent up to now is 17.8 secs Computing kpt #: 313 total cpu time spent up to now is 17.8 secs Computing kpt #: 314 total cpu time spent up to now is 17.9 secs Computing kpt #: 315 total cpu time spent up to now is 17.9 secs Computing kpt #: 316 total cpu time spent up to now is 18.0 secs Computing kpt #: 317 total cpu time spent up to now is 18.0 secs Computing kpt #: 318 total cpu time spent up to now is 18.1 secs Computing kpt #: 319 total cpu time spent up to now is 18.2 secs Computing kpt #: 320 total cpu time spent up to now is 18.2 secs Computing kpt #: 321 total cpu time spent up to now is 18.3 secs Computing kpt #: 322 total cpu time spent up to now is 18.3 secs Computing kpt #: 323 total cpu time spent up to now is 18.4 secs Computing kpt #: 324 total cpu time spent up to now is 18.4 secs Computing kpt #: 325 total cpu time spent up to now is 18.5 secs Computing kpt #: 326 total cpu time spent up to now is 18.6 secs Computing kpt #: 327 total cpu time spent up to now is 18.6 secs Computing kpt #: 328 total cpu time spent up to now is 18.7 secs Computing kpt #: 329 total cpu time spent up to now is 18.7 secs Computing kpt #: 330 total cpu time spent up to now is 18.8 secs Computing kpt #: 331 total cpu time spent up to now is 18.8 secs Computing kpt #: 332 total cpu time spent up to now is 18.9 secs Computing kpt #: 333 total cpu time spent up to now is 18.9 secs Computing kpt #: 334 total cpu time spent up to now is 19.0 secs Computing kpt #: 335 total cpu time spent up to now is 19.0 secs Computing kpt #: 336 total cpu time spent up to now is 19.1 secs Computing kpt #: 337 total cpu time spent up to now is 19.1 secs Computing kpt #: 338 total cpu time spent up to now is 19.2 secs Computing kpt #: 339 total cpu time spent up to now is 19.2 secs Computing kpt #: 340 total cpu time spent up to now is 19.3 secs Computing kpt #: 341 total cpu time spent up to now is 19.3 secs Computing kpt #: 342 total cpu time spent up to now is 19.3 secs Computing kpt #: 343 total cpu time spent up to now is 19.4 secs Computing kpt #: 344 total cpu time spent up to now is 19.4 secs Computing kpt #: 345 total cpu time spent up to now is 19.5 secs Computing kpt #: 346 total cpu time spent up to now is 19.5 secs Computing kpt #: 347 total cpu time spent up to now is 19.6 secs Computing kpt #: 348 total cpu time spent up to now is 19.6 secs Computing kpt #: 349 total cpu time spent up to now is 19.7 secs Computing kpt #: 350 total cpu time spent up to now is 19.7 secs Computing kpt #: 351 total cpu time spent up to now is 19.7 secs Computing kpt #: 352 total cpu time spent up to now is 19.8 secs Computing kpt #: 353 total cpu time spent up to now is 19.8 secs Computing kpt #: 354 total cpu time spent up to now is 19.9 secs Computing kpt #: 355 total cpu time spent up to now is 19.9 secs Computing kpt #: 356 total cpu time spent up to now is 20.0 secs Computing kpt #: 357 total cpu time spent up to now is 20.0 secs Computing kpt #: 358 total cpu time spent up to now is 20.0 secs Computing kpt #: 359 total cpu time spent up to now is 20.1 secs Computing kpt #: 360 total cpu time spent up to now is 20.1 secs Computing kpt #: 361 total cpu time spent up to now is 20.2 secs Computing kpt #: 362 total cpu time spent up to now is 20.2 secs Computing kpt #: 363 total cpu time spent up to now is 20.3 secs Computing kpt #: 364 total cpu time spent up to now is 20.3 secs Computing kpt #: 365 total cpu time spent up to now is 20.3 secs Computing kpt #: 366 total cpu time spent up to now is 20.4 secs Computing kpt #: 367 total cpu time spent up to now is 20.4 secs ethr = 1.00E-07, avg # of iterations = 13.0 total cpu time spent up to now is 20.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1994 -8.1994 0.4952 0.4952 3.8523 3.8523 4.2376 4.2376 4.2376 4.2376 9.8922 9.8922 10.2862 10.2862 10.2862 10.2862 12.3688 12.3688 k = 0.0091-0.0052 0.0074 ( 609 PWs) bands (ev): -8.1984 -8.1984 0.4903 0.4903 3.8535 3.8535 4.2356 4.2356 4.2417 4.2417 9.8860 9.8860 10.2731 10.2731 10.2862 10.2862 12.3625 12.3625 k = 0.0182-0.0105 0.0148 ( 601 PWs) bands (ev): -8.1954 -8.1954 0.4760 0.4760 3.8563 3.8563 4.2296 4.2296 4.2544 4.2544 9.8654 9.8654 10.2371 10.2371 10.2861 10.2861 12.3436 12.3436 k = 0.0273-0.0157 0.0223 ( 593 PWs) bands (ev): -8.1903 -8.1903 0.4526 0.4526 3.8592 3.8592 4.2197 4.2197 4.2769 4.2769 9.8236 9.8236 10.1881 10.1881 10.2862 10.2862 12.3128 12.3128 k = 0.0364-0.0210 0.0297 ( 593 PWs) bands (ev): -8.1833 -8.1833 0.4205 0.4205 3.8602 3.8602 4.2059 4.2059 4.3105 4.3105 9.7508 9.7508 10.1406 10.1406 10.2865 10.2865 12.2708 12.2708 k = 0.0455-0.0262 0.0371 ( 589 PWs) bands (ev): -8.1742 -8.1742 0.3807 0.3807 3.8575 3.8575 4.1884 4.1884 4.3564 4.3564 9.6420 9.6420 10.1050 10.1050 10.2873 10.2873 12.2190 12.2190 k = 0.0545-0.0315 0.0445 ( 585 PWs) bands (ev): -8.1632 -8.1632 0.3339 0.3339 3.8499 3.8499 4.1672 4.1672 4.4147 4.4147 9.5010 9.5010 10.0824 10.0824 10.2888 10.2888 12.1587 12.1587 k = 0.0636-0.0367 0.0520 ( 585 PWs) bands (ev): -8.1502 -8.1502 0.2811 0.2811 3.8369 3.8369 4.1425 4.1425 4.4845 4.4845 9.3361 9.3361 10.0695 10.0695 10.2912 10.2912 12.0908 12.0908 k = 0.0727-0.0420 0.0594 ( 585 PWs) bands (ev): -8.1353 -8.1353 0.2232 0.2232 3.8189 3.8189 4.1146 4.1146 4.5646 4.5646 9.1548 9.1548 10.0630 10.0630 10.2949 10.2949 12.0168 12.0168 k = 0.0818-0.0472 0.0668 ( 585 PWs) bands (ev): -8.1185 -8.1185 0.1611 0.1611 3.7962 3.7962 4.0836 4.0836 4.6533 4.6533 8.9629 8.9629 10.0612 10.0612 10.3000 10.3000 11.9377 11.9377 k = 0.0909-0.0525 0.0742 ( 585 PWs) bands (ev): -8.0997 -8.0997 0.0956 0.0956 3.7693 3.7693 4.0497 4.0497 4.7486 4.7486 8.7649 8.7649 10.0628 10.0628 10.3067 10.3067 11.8547 11.8547 k = 0.1000-0.0577 0.0816 ( 585 PWs) bands (ev): -8.0791 -8.0791 0.0275 0.0275 3.7387 3.7387 4.0131 4.0131 4.8483 4.8483 8.5646 8.5646 10.0675 10.0675 10.3153 10.3153 11.7686 11.7686 k = 0.1091-0.0630 0.0891 ( 577 PWs) bands (ev): -8.0567 -8.0567 -0.0425 -0.0425 3.7050 3.7050 3.9742 3.9742 4.9501 4.9501 8.3656 8.3656 10.0749 10.0749 10.3259 10.3259 11.6828 11.6828 k = 0.1182-0.0682 0.0965 ( 581 PWs) bands (ev): -8.0325 -8.0325 -0.1138 -0.1138 3.6685 3.6685 3.9330 3.9330 5.0506 5.0506 8.1706 8.1706 10.0848 10.0848 10.3386 10.3386 11.5928 11.5928 k = 0.1273-0.0735 0.1039 ( 581 PWs) bands (ev): -8.0065 -8.0065 -0.1857 -0.1857 3.6295 3.6295 3.8899 3.8899 5.1467 5.1467 7.9858 7.9858 10.0971 10.0971 10.3534 10.3534 11.5019 11.5019 k = 0.1364-0.0787 0.1113 ( 580 PWs) bands (ev): -7.9787 -7.9787 -0.2579 -0.2579 3.5884 3.5884 3.8451 3.8451 5.2334 5.2334 7.8154 7.8154 10.1119 10.1119 10.3704 10.3704 11.4105 11.4105 k = 0.1455-0.0840 0.1188 ( 580 PWs) bands (ev): -7.9494 -7.9494 -0.3299 -0.3299 3.5455 3.5455 3.7988 3.7988 5.3046 5.3046 7.6655 7.6655 10.1290 10.1290 10.3897 10.3897 11.3191 11.3191 k = 0.1545-0.0892 0.1262 ( 580 PWs) bands (ev): -7.9184 -7.9184 -0.4012 -0.4012 3.5011 3.5011 3.7513 3.7513 5.3528 5.3528 7.5440 7.5440 10.1485 10.1485 10.4113 10.4113 11.2280 11.2280 k = 0.1636-0.0945 0.1336 ( 584 PWs) bands (ev): -7.8858 -7.8858 -0.4715 -0.4715 3.4554 3.4554 3.7027 3.7027 5.3700 5.3700 7.4588 7.4588 10.1702 10.1702 10.4351 10.4351 11.1377 11.1377 k = 0.1727-0.0997 0.1410 ( 584 PWs) bands (ev): -7.8518 -7.8518 -0.5406 -0.5406 3.4088 3.4088 3.6533 3.6533 5.3502 5.3502 7.4163 7.4163 10.1941 10.1941 10.4611 10.4611 11.0482 11.0482 k = 0.1818-0.1050 0.1485 ( 584 PWs) bands (ev): -7.8164 -7.8164 -0.6080 -0.6080 3.3613 3.3613 3.6034 3.6034 5.2909 5.2909 7.4188 7.4188 10.2202 10.2202 10.4892 10.4892 10.9600 10.9600 k = 0.1909-0.1102 0.1559 ( 584 PWs) bands (ev): -7.7796 -7.7796 -0.6736 -0.6736 3.3133 3.3133 3.5530 3.5530 5.1951 5.1951 7.4635 7.4635 10.2483 10.2483 10.5195 10.5195 10.8731 10.8731 k = 0.2000-0.1155 0.1633 ( 584 PWs) bands (ev): -7.7415 -7.7415 -0.7372 -0.7372 3.2649 3.2649 3.5024 3.5024 5.0688 5.0688 7.5442 7.5442 10.2785 10.2785 10.5517 10.5517 10.7879 10.7879 k = 0.2091-0.1207 0.1707 ( 584 PWs) bands (ev): -7.7022 -7.7022 -0.7984 -0.7984 3.2164 3.2164 3.4518 3.4518 4.9195 4.9195 7.6535 7.6535 10.3105 10.3105 10.5859 10.5859 10.7043 10.7043 k = 0.2182-0.1260 0.1781 ( 584 PWs) bands (ev): -7.6619 -7.6619 -0.8572 -0.8572 3.1678 3.1678 3.4014 3.4014 4.7537 4.7537 7.7849 7.7849 10.3443 10.3443 10.6219 10.6219 10.6225 10.6225 k = 0.2273-0.1312 0.1856 ( 584 PWs) bands (ev): -7.6205 -7.6205 -0.9133 -0.9133 3.1194 3.1194 3.3512 3.3512 4.5765 4.5765 7.9332 7.9332 10.3798 10.3798 10.5428 10.5428 10.6596 10.6596 k = 0.2364-0.1365 0.1930 ( 584 PWs) bands (ev): -7.5783 -7.5783 -0.9666 -0.9666 3.0713 3.0713 3.3015 3.3015 4.3918 4.3918 8.0944 8.0944 10.4169 10.4169 10.4651 10.4651 10.6988 10.6988 k = 0.2455-0.1417 0.2004 ( 584 PWs) bands (ev): -7.5353 -7.5353 -1.0169 -1.0169 3.0236 3.0236 3.2524 3.2524 4.2024 4.2024 8.2657 8.2657 10.3895 10.3895 10.4554 10.4554 10.7396 10.7396 k = 0.2545-0.1470 0.2078 ( 592 PWs) bands (ev): -7.4917 -7.4917 -1.0641 -1.0641 2.9762 2.9762 3.2039 3.2039 4.0105 4.0105 8.4450 8.4450 10.3160 10.3160 10.4952 10.4952 10.7817 10.7817 k = 0.2636-0.1522 0.2153 ( 592 PWs) bands (ev): -7.4475 -7.4475 -1.1080 -1.1080 2.9297 2.9297 3.1564 3.1564 3.8174 3.8174 8.6306 8.6306 10.2450 10.2450 10.5362 10.5362 10.8250 10.8250 k = 0.2727-0.1575 0.2227 ( 592 PWs) bands (ev): -7.4029 -7.4029 -1.1485 -1.1485 2.8837 2.8837 3.1099 3.1099 3.6247 3.6247 8.8213 8.8213 10.1763 10.1763 10.5782 10.5782 10.8693 10.8693 k = 0.2818-0.1627 0.2301 ( 584 PWs) bands (ev): -7.3580 -7.3580 -1.1854 -1.1854 2.8383 2.8383 3.0645 3.0645 3.4333 3.4333 9.0160 9.0160 10.1100 10.1100 10.6213 10.6213 10.9147 10.9147 k = 0.2909-0.1680 0.2375 ( 584 PWs) bands (ev): -7.3131 -7.3131 -1.2187 -1.2187 2.7930 2.7930 3.0203 3.0203 3.2443 3.2443 9.2139 9.2139 10.0462 10.0462 10.6648 10.6648 10.9606 10.9606 k = 0.3000-0.1732 0.2449 ( 584 PWs) bands (ev): -7.2682 -7.2682 -1.2482 -1.2482 2.7467 2.7467 2.9773 2.9773 3.0596 3.0596 9.4143 9.4143 9.9849 9.9849 10.7089 10.7089 11.0070 11.0070 k = 0.3091-0.1785 0.2524 ( 584 PWs) bands (ev): -7.2235 -7.2235 -1.2739 -1.2739 2.6945 2.6945 2.8846 2.8846 2.9358 2.9358 9.6163 9.6163 9.9261 9.9261 10.7533 10.7533 11.0538 11.0538 k = 0.3182-0.1837 0.2598 ( 576 PWs) bands (ev): -7.1792 -7.1792 -1.2956 -1.2956 2.6124 2.6124 2.7439 2.7439 2.8957 2.8957 9.8212 9.8212 9.8699 9.8699 10.7979 10.7979 11.1007 11.1007 k = 0.3273-0.1890 0.2672 ( 576 PWs) bands (ev): -7.1354 -7.1354 -1.3132 -1.3132 2.4694 2.4694 2.6689 2.6689 2.8571 2.8571 9.8163 9.8163 10.0248 10.0248 10.8424 10.8424 11.1475 11.1475 k = 0.3364-0.1942 0.2746 ( 576 PWs) bands (ev): -7.0924 -7.0924 -1.3267 -1.3267 2.3031 2.3031 2.6224 2.6224 2.8201 2.8201 9.7652 9.7652 10.2281 10.2281 10.8868 10.8868 11.1940 11.1940 k = 0.3455-0.1994 0.2821 ( 584 PWs) bands (ev): -7.0503 -7.0503 -1.3361 -1.3361 2.1344 2.1344 2.5837 2.5837 2.7848 2.7848 9.7169 9.7169 10.4303 10.4303 10.9308 10.9308 11.2400 11.2400 k = 0.3545-0.2047 0.2895 ( 584 PWs) bands (ev): -7.0092 -7.0092 -1.3413 -1.3413 1.9681 1.9681 2.5488 2.5488 2.7512 2.7512 9.6712 9.6712 10.6305 10.6305 10.9745 10.9745 11.2853 11.2853 k = 0.3636-0.2099 0.2969 ( 596 PWs) bands (ev): -6.9695 -6.9695 -1.3425 -1.3425 1.8057 1.8057 2.5162 2.5162 2.7192 2.7192 9.6263 9.6263 10.8268 10.8268 11.0187 11.0187 11.3296 11.3296 k = 0.3727-0.2152 0.3043 ( 596 PWs) bands (ev): -6.9313 -6.9313 -1.3393 -1.3393 1.6477 1.6477 2.4860 2.4860 2.6893 2.6893 9.5860 9.5860 11.0072 11.0072 11.0746 11.0746 11.3727 11.3727 k = 0.3818-0.2204 0.3118 ( 596 PWs) bands (ev): -6.8947 -6.8947 -1.3320 -1.3320 1.4948 1.4948 2.4580 2.4580 2.6612 2.6612 9.5484 9.5484 11.0864 11.0864 11.2260 11.2260 11.4143 11.4143 k = 0.3909-0.2257 0.3192 ( 600 PWs) bands (ev): -6.8600 -6.8600 -1.3208 -1.3208 1.3472 1.3472 2.4320 2.4320 2.6351 2.6351 9.5136 9.5136 11.1277 11.1277 11.4084 11.4084 11.4541 11.4541 k = 0.4000-0.2309 0.3266 ( 600 PWs) bands (ev): -6.8272 -6.8272 -1.3059 -1.3059 1.2060 1.2060 2.4080 2.4080 2.6109 2.6109 9.4815 9.4815 11.1646 11.1646 11.4920 11.4920 11.5871 11.5871 k = 0.4091-0.2362 0.3340 ( 600 PWs) bands (ev): -6.7967 -6.7967 -1.2875 -1.2875 1.0715 1.0715 2.3860 2.3860 2.5887 2.5887 9.4521 9.4521 11.1987 11.1987 11.5276 11.5276 11.7588 11.7588 k = 0.4182-0.2414 0.3414 ( 600 PWs) bands (ev): -6.7685 -6.7685 -1.2660 -1.2660 0.9442 0.9442 2.3661 2.3661 2.5685 2.5685 9.4256 9.4256 11.2303 11.2303 11.5608 11.5608 11.9217 11.9217 k = 0.4273-0.2467 0.3489 ( 600 PWs) bands (ev): -6.7429 -6.7429 -1.2420 -1.2420 0.8249 0.8249 2.3482 2.3482 2.5504 2.5504 9.4018 9.4018 11.2591 11.2591 11.5912 11.5912 12.0743 12.0743 k = 0.4364-0.2519 0.3563 ( 596 PWs) bands (ev): -6.7199 -6.7199 -1.2161 -1.2161 0.7145 0.7145 2.3324 2.3324 2.5343 2.5343 9.3818 9.3818 11.2850 11.2850 11.6186 11.6186 12.2151 12.2151 k = 0.4455-0.2572 0.3637 ( 596 PWs) bands (ev): -6.6997 -6.6997 -1.1893 -1.1893 0.6142 0.6142 2.3186 2.3186 2.5204 2.5204 9.3635 9.3635 11.3079 11.3079 11.6429 11.6429 12.3418 12.3418 k = 0.4545-0.2624 0.3711 ( 596 PWs) bands (ev): -6.6824 -6.6824 -1.1628 -1.1628 0.5250 0.5250 2.3070 2.3070 2.5086 2.5086 9.3481 9.3481 11.3276 11.3276 11.6638 11.6638 12.4529 12.4529 k = 0.4636-0.2677 0.3786 ( 596 PWs) bands (ev): -6.6681 -6.6681 -1.1377 -1.1377 0.4487 0.4487 2.2974 2.2974 2.4989 2.4989 9.3355 9.3355 11.3440 11.3440 11.6811 11.6811 12.5467 12.5467 k = 0.4727-0.2729 0.3860 ( 596 PWs) bands (ev): -6.6569 -6.6569 -1.1158 -1.1158 0.3867 0.3867 2.2900 2.2900 2.4913 2.4913 9.3256 9.3256 11.3568 11.3568 11.6948 11.6948 12.6216 12.6216 k = 0.4818-0.2782 0.3934 ( 588 PWs) bands (ev): -6.6487 -6.6487 -1.0984 -1.0984 0.3408 0.3408 2.2847 2.2847 2.4859 2.4859 9.3186 9.3186 11.3661 11.3661 11.7047 11.7047 12.6763 12.6763 k = 0.4909-0.2834 0.4008 ( 588 PWs) bands (ev): -6.6439 -6.6439 -1.0874 -1.0874 0.3126 0.3126 2.2815 2.2815 2.4827 2.4827 9.3144 9.3144 11.3717 11.3717 11.7106 11.7106 12.7095 12.7095 k = 0.5000-0.2887 0.4082 ( 588 PWs) bands (ev): -6.6423 -6.6423 -1.0835 -1.0835 0.3030 0.3030 2.2804 2.2804 2.4816 2.4816 9.3130 9.3130 11.3736 11.3736 11.7126 11.7126 12.7207 12.7207 k = 0.5000-0.2887 0.4082 ( 588 PWs) bands (ev): -6.6423 -6.6423 -1.0835 -1.0835 0.3030 0.3030 2.2804 2.2804 2.4816 2.4816 9.3130 9.3130 11.3736 11.3736 11.7126 11.7126 12.7207 12.7207 k = 0.5000-0.2784 0.4155 ( 588 PWs) bands (ev): -6.6420 -6.6420 -1.0872 -1.0872 0.3042 0.3042 2.2826 2.2826 2.4840 2.4840 9.3179 9.3179 11.3673 11.3673 11.7061 11.7061 12.7189 12.7189 k = 0.5000-0.2681 0.4228 ( 588 PWs) bands (ev): -6.6411 -6.6411 -1.0982 -1.0982 0.3076 0.3076 2.2879 2.2879 2.4924 2.4924 9.3327 9.3327 11.3465 11.3465 11.6889 11.6889 12.7137 12.7137 k = 0.5000-0.2577 0.4301 ( 592 PWs) bands (ev): -6.6397 -6.6397 -1.1161 -1.1161 0.3134 0.3134 2.2923 2.2923 2.5106 2.5106 9.3572 9.3572 11.3057 11.3057 11.6674 11.6674 12.7049 12.7049 k = 0.5000-0.2474 0.4374 ( 592 PWs) bands (ev): -6.6377 -6.6377 -1.1404 -1.1404 0.3214 0.3214 2.2912 2.2912 2.5428 2.5428 9.3913 9.3913 11.2399 11.2399 11.6497 11.6497 12.6928 12.6928 k = 0.5000-0.2371 0.4447 ( 596 PWs) bands (ev): -6.6353 -6.6353 -1.1706 -1.1706 0.3317 0.3317 2.2818 2.2818 2.5912 2.5912 9.4347 9.4347 11.1465 11.1465 11.6404 11.6404 12.6773 12.6773 k = 0.5000-0.2268 0.4520 ( 596 PWs) bands (ev): -6.6323 -6.6323 -1.2057 -1.2057 0.3442 0.3442 2.2642 2.2642 2.6553 2.6553 9.4871 9.4871 11.0277 11.0277 11.6404 11.6404 12.6586 12.6586 k = 0.5000-0.2165 0.4593 ( 596 PWs) bands (ev): -6.6289 -6.6289 -1.2449 -1.2449 0.3591 0.3591 2.2395 2.2395 2.7333 2.7333 9.5481 9.5481 10.8875 10.8875 11.6484 11.6484 12.6367 12.6367 k = 0.5000-0.2062 0.4666 ( 596 PWs) bands (ev): -6.6250 -6.6250 -1.2875 -1.2875 0.3761 0.3761 2.2088 2.2088 2.8236 2.8236 9.6172 9.6172 10.7301 10.7301 11.6631 11.6631 12.6117 12.6117 k = 0.5000-0.1959 0.4739 ( 596 PWs) bands (ev): -6.6208 -6.6208 -1.3326 -1.3326 0.3954 0.3954 2.1732 2.1732 2.9244 2.9244 9.6940 9.6940 10.5592 10.5592 11.6833 11.6833 12.5839 12.5839 k = 0.5000-0.1856 0.4811 ( 596 PWs) bands (ev): -6.6162 -6.6162 -1.3793 -1.3793 0.4169 0.4169 2.1333 2.1333 3.0349 3.0349 9.7773 9.7773 10.3778 10.3778 11.7086 11.7086 12.5531 12.5531 k = 0.5000-0.1753 0.4884 ( 604 PWs) bands (ev): -6.6114 -6.6114 -1.4272 -1.4272 0.4405 0.4405 2.0899 2.0899 3.1534 3.1534 9.8661 9.8661 10.1894 10.1894 11.7386 11.7386 12.5197 12.5197 k = 0.5000-0.1650 0.4957 ( 602 PWs) bands (ev): -6.6063 -6.6063 -1.4753 -1.4753 0.4663 0.4663 2.0433 2.0433 3.2793 3.2793 9.9371 9.9371 10.0185 10.0185 11.7736 11.7736 12.4838 12.4838 k = 0.5000-0.1546 0.5030 ( 598 PWs) bands (ev): -6.6011 -6.6011 -1.5232 -1.5232 0.4942 0.4942 1.9940 1.9940 3.4119 3.4119 9.7806 9.7806 10.0775 10.0775 11.8136 11.8136 12.4455 12.4455 k = 0.5000-0.1443 0.5103 ( 598 PWs) bands (ev): -6.5957 -6.5957 -1.5702 -1.5702 0.5242 0.5242 1.9425 1.9425 3.5500 3.5500 9.5786 9.5786 10.1816 10.1816 11.8588 11.8588 12.4049 12.4049 k = 0.5000-0.1340 0.5176 ( 598 PWs) bands (ev): -6.5903 -6.5903 -1.6158 -1.6158 0.5563 0.5563 1.8891 1.8891 3.6930 3.6930 9.3728 9.3728 10.2912 10.2912 11.9096 11.9096 12.3621 12.3621 k = 0.5000-0.1237 0.5249 ( 594 PWs) bands (ev): -6.5850 -6.5850 -1.6596 -1.6596 0.5905 0.5905 1.8340 1.8340 3.8402 3.8402 9.1660 9.1660 10.4039 10.4039 11.9666 11.9666 12.3174 12.3174 k = 0.5000-0.1134 0.5322 ( 600 PWs) bands (ev): -6.5797 -6.5797 -1.7014 -1.7014 0.6265 0.6265 1.7777 1.7777 3.9905 3.9905 8.9590 8.9590 10.5180 10.5180 12.0301 12.0301 12.2706 12.2706 k = 0.5000-0.1031 0.5395 ( 600 PWs) bands (ev): -6.5747 -6.5747 -1.7405 -1.7405 0.6645 0.6645 1.7205 1.7205 4.1433 4.1433 8.7543 8.7543 10.6330 10.6330 12.1008 12.1008 12.2226 12.2226 k = 0.5000-0.0928 0.5468 ( 600 PWs) bands (ev): -6.5698 -6.5698 -1.7769 -1.7769 0.7044 0.7044 1.6626 1.6626 4.2974 4.2974 8.5527 8.5527 10.7474 10.7474 12.1610 12.1610 12.1918 12.1918 k = 0.5000-0.0825 0.5541 ( 600 PWs) bands (ev): -6.5653 -6.5653 -1.8101 -1.8101 0.7460 0.7460 1.6042 1.6042 4.4514 4.4514 8.3556 8.3556 10.8598 10.8598 12.1166 12.1166 12.2730 12.2730 k = 0.5000-0.0722 0.5613 ( 600 PWs) bands (ev): -6.5611 -6.5611 -1.8399 -1.8399 0.7894 0.7894 1.5457 1.5457 4.6037 4.6037 8.1651 8.1651 10.9692 10.9692 12.0630 12.0630 12.3717 12.3717 k = 0.5000-0.0619 0.5686 ( 600 PWs) bands (ev): -6.5574 -6.5574 -1.8662 -1.8662 0.8344 0.8344 1.4873 1.4873 4.7520 4.7520 7.9833 7.9833 11.0744 11.0744 12.0073 12.0073 12.4815 12.4815 k = 0.5000-0.0515 0.5759 ( 602 PWs) bands (ev): -6.5541 -6.5541 -1.8886 -1.8886 0.8810 0.8810 1.4292 1.4292 4.8933 4.8933 7.8135 7.8135 11.1747 11.1747 11.9497 11.9497 12.6026 12.6026 k = 0.5000-0.0412 0.5832 ( 608 PWs) bands (ev): -6.5514 -6.5514 -1.9073 -1.9073 0.9289 0.9289 1.3716 1.3716 5.0235 5.0235 7.6599 7.6599 11.2689 11.2689 11.8902 11.8902 12.7338 12.7338 k = 0.5000-0.0309 0.5905 ( 604 PWs) bands (ev): -6.5492 -6.5492 -1.9219 -1.9219 0.9777 0.9777 1.3152 1.3152 5.1377 5.1377 7.5282 7.5282 11.3583 11.3583 11.8292 11.8292 12.8782 12.8782 k = 0.5000-0.0206 0.5978 ( 604 PWs) bands (ev): -6.5477 -6.5477 -1.9324 -1.9324 1.0268 1.0268 1.2607 1.2607 5.2275 5.2275 7.4254 7.4254 11.4396 11.4396 11.7676 11.7676 13.0321 13.0321 k = 0.5000-0.0103 0.6051 ( 604 PWs) bands (ev): -6.5467 -6.5467 -1.9388 -1.9388 1.0732 1.0732 1.2110 1.2110 5.2858 5.2858 7.3592 7.3592 11.5093 11.5093 11.7098 11.7098 13.1947 13.1947 k = 0.5000 0.0000 0.6124 ( 604 PWs) bands (ev): -6.5464 -6.5464 -1.9409 -1.9409 1.0995 1.0995 1.1836 1.1836 5.3061 5.3061 7.3362 7.3362 11.5446 11.5446 11.6784 11.6784 13.3332 13.3332 k = 0.5000 0.0000 0.6124 ( 604 PWs) bands (ev): -6.5464 -6.5464 -1.9409 -1.9409 1.0995 1.0995 1.1836 1.1836 5.3061 5.3061 7.3362 7.3362 11.5446 11.5446 11.6784 11.6784 13.3332 13.3332 k = 0.4938 0.0108 0.6124 ( 604 PWs) bands (ev): -6.5468 -6.5468 -1.9411 -1.9411 1.0860 1.0860 1.2016 1.2016 5.2957 5.2957 7.3471 7.3471 11.5231 11.5231 11.6944 11.6944 13.2436 13.2436 k = 0.4875 0.0217 0.6124 ( 604 PWs) bands (ev): -6.5480 -6.5480 -1.9420 -1.9420 1.0582 1.0582 1.2428 1.2428 5.2647 5.2647 7.3794 7.3794 11.4730 11.4730 11.7288 11.7288 13.1252 13.1252 k = 0.4813 0.0325 0.6124 ( 604 PWs) bands (ev): -6.5499 -6.5499 -1.9434 -1.9434 1.0275 1.0275 1.2958 1.2958 5.2142 5.2142 7.4320 7.4320 11.4096 11.4096 11.7677 11.7677 13.0062 13.0062 k = 0.4750 0.0433 0.6124 ( 603 PWs) bands (ev): -6.5523 -6.5523 -1.9453 -1.9453 0.9970 0.9970 1.3573 1.3573 5.1459 5.1459 7.5030 7.5030 11.3386 11.3386 11.8063 11.8063 12.8871 12.8871 k = 0.4688 0.0541 0.6124 ( 599 PWs) bands (ev): -6.5551 -6.5551 -1.9478 -1.9478 0.9676 0.9676 1.4262 1.4262 5.0630 5.0630 7.5897 7.5897 11.2627 11.2627 11.8432 11.8432 12.7684 12.7685 k = 0.4625 0.0650 0.6124 ( 597 PWs) bands (ev): -6.5583 -6.5583 -1.9507 -1.9507 0.9397 0.9397 1.5018 1.5018 4.9676 4.9676 7.6897 7.6897 11.1831 11.1831 11.8778 11.8778 12.6498 12.6498 k = 0.4562 0.0758 0.6124 ( 597 PWs) bands (ev): -6.5617 -6.5617 -1.9541 -1.9541 0.9134 0.9134 1.5837 1.5837 4.8621 4.8621 7.8007 7.8007 11.1006 11.1006 11.9099 11.9099 12.5315 12.5315 k = 0.4500 0.0866 0.6124 ( 593 PWs) bands (ev): -6.5653 -6.5653 -1.9576 -1.9576 0.8888 0.8888 1.6716 1.6716 4.7486 4.7486 7.9208 7.9208 11.0155 11.0155 11.9393 11.9393 12.4146 12.4146 k = 0.4437 0.0974 0.6124 ( 597 PWs) bands (ev): -6.5689 -6.5689 -1.9615 -1.9615 0.8660 0.8660 1.7648 1.7648 4.6284 4.6284 8.0481 8.0481 10.9274 10.9274 11.9659 11.9659 12.2993 12.2993 k = 0.4375 0.1083 0.6124 ( 597 PWs) bands (ev): -6.5725 -6.5725 -1.9655 -1.9655 0.8451 0.8451 1.8632 1.8632 4.5035 4.5035 8.1814 8.1814 10.8369 10.8369 11.9892 11.9892 12.1889 12.1889 k = 0.4313 0.1191 0.6124 ( 597 PWs) bands (ev): -6.5759 -6.5759 -1.9694 -1.9694 0.8262 0.8262 1.9662 1.9662 4.3749 4.3749 8.3193 8.3193 10.7430 10.7430 12.0062 12.0062 12.0872 12.0872 k = 0.4250 0.1299 0.6124 ( 597 PWs) bands (ev): -6.5792 -6.5792 -1.9732 -1.9732 0.8092 0.8092 2.0733 2.0733 4.2436 4.2436 8.4610 8.4610 10.6446 10.6446 11.9691 11.9691 12.0431 12.0431 k = 0.4188 0.1407 0.6124 ( 597 PWs) bands (ev): -6.5823 -6.5823 -1.9768 -1.9768 0.7941 0.7941 2.1840 2.1840 4.1109 4.1109 8.6055 8.6055 10.5421 10.5421 11.8826 11.8826 12.0547 12.0547 k = 0.4125 0.1516 0.6124 ( 597 PWs) bands (ev): -6.5850 -6.5850 -1.9801 -1.9801 0.7810 0.7810 2.2976 2.2976 3.9777 3.9777 8.7517 8.7517 10.4345 10.4345 11.8015 11.8015 12.0682 12.0682 k = 0.4062 0.1624 0.6124 ( 599 PWs) bands (ev): -6.5874 -6.5874 -1.9830 -1.9830 0.7698 0.7698 2.4130 2.4130 3.8453 3.8453 8.8989 8.8989 10.3214 10.3214 11.7307 11.7307 12.0801 12.0801 k = 0.4000 0.1732 0.6124 ( 591 PWs) bands (ev): -6.5894 -6.5894 -1.9855 -1.9855 0.7607 0.7607 2.5290 2.5290 3.7154 3.7154 9.0465 9.0465 10.2032 10.2032 11.6719 11.6719 12.0900 12.0900 k = 0.3937 0.1840 0.6124 ( 592 PWs) bands (ev): -6.5911 -6.5911 -1.9876 -1.9876 0.7536 0.7536 2.6424 2.6424 3.5907 3.5907 9.1917 9.1917 10.0806 10.0806 11.6250 11.6250 12.0977 12.0977 k = 0.3875 0.1949 0.6124 ( 592 PWs) bands (ev): -6.5922 -6.5922 -1.9890 -1.9890 0.7485 0.7485 2.7478 2.7478 3.4773 3.4773 9.3320 9.3320 9.9567 9.9567 11.5915 11.5915 12.1032 12.1032 k = 0.3812 0.2057 0.6124 ( 594 PWs) bands (ev): -6.5929 -6.5929 -1.9899 -1.9899 0.7454 0.7454 2.8316 2.8316 3.3887 3.3887 9.4578 9.4578 9.8406 9.8406 11.5714 11.5714 12.1065 12.1065 k = 0.3750 0.2165 0.6124 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.3750 0.2165 0.6124 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.3686 0.2128 0.6020 ( 594 PWs) bands (ev): -6.5952 -6.5952 -2.0438 -2.0438 0.7894 0.7894 2.9184 2.9184 3.4301 3.4301 9.3997 9.3997 9.6638 9.6638 11.7347 11.7347 12.0539 12.0539 k = 0.3623 0.2092 0.5916 ( 594 PWs) bands (ev): -6.5987 -6.5987 -2.0943 -2.0943 0.8364 0.8364 2.9725 2.9725 3.5099 3.5099 9.2740 9.2740 9.5468 9.5468 11.9015 11.9015 12.0136 12.0136 k = 0.3559 0.2055 0.5812 ( 594 PWs) bands (ev): -6.6039 -6.6039 -2.1412 -2.1412 0.8854 0.8854 3.0286 3.0286 3.5914 3.5914 9.1480 9.1480 9.4277 9.4277 11.9191 11.9191 12.1313 12.1313 k = 0.3496 0.2018 0.5709 ( 598 PWs) bands (ev): -6.6109 -6.6109 -2.1845 -2.1845 0.9363 0.9363 3.0865 3.0865 3.6746 3.6746 9.0224 9.0224 9.3073 9.3073 11.8648 11.8648 12.3278 12.3278 k = 0.3432 0.1982 0.5605 ( 598 PWs) bands (ev): -6.6197 -6.6197 -2.2234 -2.2234 0.9892 0.9892 3.1464 3.1464 3.7597 3.7597 8.8969 8.8969 9.1857 9.1857 11.8053 11.8053 12.5392 12.5392 k = 0.3369 0.1945 0.5501 ( 598 PWs) bands (ev): -6.6307 -6.6307 -2.2579 -2.2579 1.0438 1.0438 3.2080 3.2080 3.8464 3.8464 8.7737 8.7737 9.0640 9.0640 11.7443 11.7443 12.7565 12.7565 k = 0.3305 0.1908 0.5397 ( 598 PWs) bands (ev): -6.6438 -6.6438 -2.2877 -2.2877 1.1003 1.1003 3.2712 3.2712 3.9348 3.9348 8.6524 8.6524 8.9424 8.9424 11.6824 11.6824 12.9804 12.9804 k = 0.3242 0.1871 0.5293 ( 598 PWs) bands (ev): -6.6592 -6.6592 -2.3125 -2.3125 1.1586 1.1586 3.3360 3.3360 4.0248 4.0248 8.5333 8.5333 8.8210 8.8210 11.6199 11.6199 13.2103 13.2103 k = 0.3178 0.1835 0.5190 ( 594 PWs) bands (ev): -6.6769 -6.6769 -2.3321 -2.3321 1.2187 1.2187 3.4022 3.4022 4.1165 4.1165 8.4167 8.4167 8.7004 8.7004 11.5572 11.5572 13.4457 13.4457 k = 0.3114 0.1798 0.5086 ( 594 PWs) bands (ev): -6.6970 -6.6970 -2.3464 -2.3464 1.2803 1.2803 3.4696 3.4696 4.2097 4.2097 8.3028 8.3028 8.5807 8.5807 11.4943 11.4943 13.6857 13.6857 k = 0.3051 0.1761 0.4982 ( 586 PWs) bands (ev): -6.7195 -6.7195 -2.3552 -2.3552 1.3439 1.3439 3.5381 3.5381 4.3045 4.3045 8.1921 8.1921 8.4622 8.4622 11.4316 11.4316 13.9297 13.9297 k = 0.2987 0.1725 0.4878 ( 586 PWs) bands (ev): -6.7443 -6.7443 -2.3586 -2.3586 1.4087 1.4087 3.6074 3.6074 4.4007 4.4007 8.0845 8.0845 8.3452 8.3452 11.3691 11.3691 14.1767 14.1767 k = 0.2924 0.1688 0.4774 ( 586 PWs) bands (ev): -6.7714 -6.7714 -2.3565 -2.3565 1.4749 1.4749 3.6773 3.6773 4.4983 4.4983 7.9804 7.9804 8.2300 8.2300 11.3070 11.3070 14.4077 14.4077 k = 0.2860 0.1651 0.4671 ( 590 PWs) bands (ev): -6.8009 -6.8009 -2.3490 -2.3490 1.5426 1.5426 3.7475 3.7475 4.5972 4.5972 7.8799 7.8799 8.1171 8.1171 11.2454 11.2454 14.3152 14.3152 k = 0.2797 0.1615 0.4567 ( 590 PWs) bands (ev): -6.8324 -6.8324 -2.3358 -2.3358 1.6116 1.6116 3.8178 3.8178 4.6974 4.6974 7.7832 7.7832 8.0068 8.0068 11.1846 11.1846 14.1978 14.1978 k = 0.2733 0.1578 0.4463 ( 590 PWs) bands (ev): -6.8660 -6.8660 -2.3173 -2.3173 1.6819 1.6819 3.8877 3.8877 4.7986 4.7986 7.6903 7.6903 7.8999 7.8999 11.1247 11.1247 14.0827 14.0827 k = 0.2669 0.1541 0.4359 ( 598 PWs) bands (ev): -6.9014 -6.9014 -2.2935 -2.2935 1.7533 1.7533 3.9567 3.9567 4.9006 4.9006 7.6007 7.6007 7.7969 7.7969 11.0653 11.0653 13.9672 13.9672 k = 0.2606 0.1505 0.4255 ( 596 PWs) bands (ev): -6.9386 -6.9386 -2.2644 -2.2644 1.8258 1.8258 4.0246 4.0246 5.0033 5.0033 7.5147 7.5147 7.6997 7.6997 11.0075 11.0075 13.8581 13.8581 k = 0.2542 0.1468 0.4152 ( 590 PWs) bands (ev): -6.9774 -6.9774 -2.2303 -2.2303 1.8993 1.8993 4.0910 4.0910 5.1062 5.1062 7.4313 7.4313 7.6096 7.6096 10.9509 10.9509 13.7521 13.7521 k = 0.2479 0.1431 0.4048 ( 590 PWs) bands (ev): -7.0176 -7.0176 -2.1913 -2.1913 1.9737 1.9737 4.1549 4.1549 5.2086 5.2086 7.3497 7.3497 7.5285 7.5285 10.8958 10.8958 13.6491 13.6491 k = 0.2415 0.1394 0.3944 ( 590 PWs) bands (ev): -7.0591 -7.0591 -2.1475 -2.1475 2.0489 2.0489 4.2159 4.2159 5.3100 5.3100 7.2694 7.2694 7.4581 7.4581 10.8421 10.8421 13.5493 13.5493 k = 0.2352 0.1358 0.3840 ( 590 PWs) bands (ev): -7.1016 -7.1016 -2.0993 -2.0993 2.1247 2.1247 4.2734 4.2734 5.4093 5.4093 7.1911 7.1911 7.3997 7.3997 10.7902 10.7902 13.4527 13.4527 k = 0.2288 0.1321 0.3737 ( 590 PWs) bands (ev): -7.1449 -7.1449 -2.0467 -2.0467 2.2011 2.2011 4.3267 4.3267 5.5050 5.5050 7.1164 7.1164 7.3536 7.3536 10.7399 10.7399 13.3593 13.3593 k = 0.2225 0.1284 0.3633 ( 596 PWs) bands (ev): -7.1889 -7.1889 -1.9900 -1.9900 2.2779 2.2779 4.3752 4.3752 5.5951 5.5951 7.0478 7.0478 7.3197 7.3197 10.6914 10.6914 13.2685 13.2685 k = 0.2161 0.1248 0.3529 ( 592 PWs) bands (ev): -7.2334 -7.2334 -1.9292 -1.9292 2.3552 2.3552 4.4184 4.4184 5.6768 5.6768 6.9891 6.9891 7.2984 7.2984 10.6450 10.6450 13.1828 13.1828 k = 0.2097 0.1211 0.3425 ( 592 PWs) bands (ev): -7.2782 -7.2782 -1.8649 -1.8649 2.4324 2.4324 4.4556 4.4556 5.7462 5.7462 6.9443 6.9443 7.2893 7.2893 10.6006 10.6006 13.0995 13.0995 k = 0.2034 0.1174 0.3321 ( 592 PWs) bands (ev): -7.3232 -7.3232 -1.7970 -1.7970 2.5097 2.5097 4.4866 4.4866 5.7988 5.7988 6.9184 6.9184 7.2926 7.2926 10.5584 10.5584 13.0195 13.0195 k = 0.1970 0.1138 0.3218 ( 592 PWs) bands (ev): -7.3682 -7.3682 -1.7258 -1.7258 2.5869 2.5869 4.5112 4.5112 5.8303 5.8303 6.9158 6.9158 7.3082 7.3082 10.5183 10.5183 12.9431 12.9431 k = 0.1907 0.1101 0.3114 ( 596 PWs) bands (ev): -7.4130 -7.4130 -1.6516 -1.6516 2.6637 2.6637 4.5291 4.5291 5.8385 5.8385 6.9389 6.9389 7.3359 7.3359 10.4804 10.4804 12.8702 12.8702 k = 0.1843 0.1064 0.3010 ( 596 PWs) bands (ev): -7.4575 -7.4575 -1.5746 -1.5746 2.7402 2.7402 4.5407 4.5407 5.8240 5.8240 6.9870 6.9870 7.3755 7.3755 10.4449 10.4449 12.8010 12.8010 k = 0.1780 0.1027 0.2906 ( 596 PWs) bands (ev): -7.5015 -7.5015 -1.4949 -1.4949 2.8160 2.8160 4.5461 4.5461 5.7903 5.7903 7.0566 7.0566 7.4266 7.4266 10.4117 10.4117 12.7356 12.7356 k = 0.1716 0.0991 0.2802 ( 594 PWs) bands (ev): -7.5449 -7.5449 -1.4128 -1.4128 2.8911 2.8911 4.5459 4.5459 5.7418 5.7418 7.1433 7.1433 7.4888 7.4888 10.3810 10.3810 12.6751 12.6751 k = 0.1653 0.0954 0.2699 ( 594 PWs) bands (ev): -7.5877 -7.5877 -1.3286 -1.3286 2.9652 2.9652 4.5406 4.5406 5.6827 5.6827 7.2427 7.2427 7.5613 7.5613 10.3527 10.3527 12.6173 12.6173 k = 0.1589 0.0917 0.2595 ( 584 PWs) bands (ev): -7.6296 -7.6296 -1.2424 -1.2424 3.0381 3.0381 4.5312 4.5312 5.6163 5.6163 7.3519 7.3519 7.6444 7.6444 10.3267 10.3267 12.5635 12.5635 k = 0.1525 0.0881 0.2491 ( 584 PWs) bands (ev): -7.6706 -7.6706 -1.1546 -1.1546 3.1096 3.1096 4.5176 4.5176 5.5448 5.5448 7.4675 7.4675 7.7358 7.7358 10.3031 10.3031 12.5138 12.5138 k = 0.1462 0.0844 0.2387 ( 584 PWs) bands (ev): -7.7105 -7.7105 -1.0654 -1.0654 3.1795 3.1795 4.5007 4.5007 5.4699 5.4699 7.5881 7.5881 7.8355 7.8355 10.2819 10.2819 12.4681 12.4681 k = 0.1398 0.0807 0.2283 ( 580 PWs) bands (ev): -7.7493 -7.7493 -0.9750 -0.9750 3.2478 3.2478 4.4814 4.4814 5.3931 5.3931 7.7123 7.7123 7.9428 7.9428 10.2630 10.2630 12.4269 12.4269 k = 0.1335 0.0771 0.2180 ( 580 PWs) bands (ev): -7.7869 -7.7869 -0.8837 -0.8837 3.3140 3.3140 4.4601 4.4601 5.3150 5.3150 7.8391 7.8391 8.0569 8.0569 10.2464 10.2464 12.3898 12.3898 k = 0.1271 0.0734 0.2076 ( 582 PWs) bands (ev): -7.8233 -7.8233 -0.7920 -0.7920 3.3780 3.3780 4.4374 4.4374 5.2364 5.2364 7.9678 7.9678 8.1767 8.1767 10.2320 10.2320 12.3571 12.3571 k = 0.1208 0.0697 0.1972 ( 582 PWs) bands (ev): -7.8582 -7.8582 -0.6999 -0.6999 3.4396 3.4396 4.4139 4.4139 5.1578 5.1578 8.0980 8.0980 8.3017 8.3017 10.2197 10.2197 12.3288 12.3288 k = 0.1144 0.0661 0.1868 ( 582 PWs) bands (ev): -7.8918 -7.8918 -0.6079 -0.6079 3.4984 3.4984 4.3900 4.3900 5.0798 5.0798 8.2291 8.2291 8.4309 8.4309 10.2094 10.2094 12.3049 12.3049 k = 0.1081 0.0624 0.1764 ( 582 PWs) bands (ev): -7.9238 -7.9238 -0.5162 -0.5162 3.5544 3.5544 4.3661 4.3661 5.0027 5.0027 8.3608 8.3608 8.5634 8.5634 10.2010 10.2010 12.2856 12.2856 k = 0.1017 0.0587 0.1661 ( 582 PWs) bands (ev): -7.9543 -7.9543 -0.4254 -0.4254 3.6070 3.6070 4.3428 4.3428 4.9269 4.9269 8.4928 8.4928 8.6981 8.6981 10.1944 10.1944 12.2707 12.2707 k = 0.0953 0.0550 0.1557 ( 582 PWs) bands (ev): -7.9832 -7.9832 -0.3358 -0.3358 3.6561 3.6561 4.3203 4.3203 4.8528 4.8528 8.6245 8.6245 8.8343 8.8343 10.1896 10.1896 12.2602 12.2602 k = 0.0890 0.0514 0.1453 ( 578 PWs) bands (ev): -8.0104 -8.0104 -0.2478 -0.2478 3.7012 3.7012 4.2993 4.2993 4.7809 4.7809 8.7560 8.7560 8.9717 8.9717 10.1864 10.1864 12.2539 12.2539 k = 0.0826 0.0477 0.1349 ( 578 PWs) bands (ev): -8.0359 -8.0359 -0.1619 -0.1619 3.7420 3.7420 4.2798 4.2798 4.7115 4.7115 8.8855 8.8855 9.1081 9.1081 10.1847 10.1847 12.2517 12.2517 k = 0.0763 0.0440 0.1246 ( 581 PWs) bands (ev): -8.0597 -8.0597 -0.0787 -0.0787 3.7778 3.7778 4.2623 4.2623 4.6450 4.6450 9.0127 9.0127 9.2433 9.2433 10.1844 10.1844 12.2530 12.2530 k = 0.0699 0.0404 0.1142 ( 581 PWs) bands (ev): -8.0817 -8.0817 0.0015 0.0015 3.8084 3.8084 4.2476 4.2476 4.5821 4.5821 9.1367 9.1367 9.3763 9.3763 10.1857 10.1857 12.2582 12.2582 k = 0.0636 0.0367 0.1038 ( 581 PWs) bands (ev): -8.1019 -8.1019 0.0778 0.0778 3.8332 3.8332 4.2360 4.2360 4.5233 4.5233 9.2562 9.2562 9.5060 9.5060 10.1886 10.1886 12.2664 12.2664 k = 0.0572 0.0330 0.0934 ( 581 PWs) bands (ev): -8.1202 -8.1202 0.1499 0.1499 3.8519 3.8519 4.2277 4.2277 4.4691 4.4691 9.3699 9.3699 9.6312 9.6312 10.1931 10.1931 12.2773 12.2773 k = 0.0508 0.0294 0.0830 ( 583 PWs) bands (ev): -8.1367 -8.1367 0.2169 0.2169 3.8644 3.8644 4.2228 4.2228 4.4200 4.4200 9.4762 9.4762 9.7505 9.7505 10.1994 10.1994 12.2885 12.2885 k = 0.0445 0.0257 0.0727 ( 583 PWs) bands (ev): -8.1513 -8.1513 0.2782 0.2782 3.8711 3.8711 4.2212 4.2212 4.3765 4.3765 9.5734 9.5734 9.8624 9.8624 10.2079 10.2079 12.3024 12.3024 k = 0.0381 0.0220 0.0623 ( 583 PWs) bands (ev): -8.1640 -8.1640 0.3331 0.3331 3.8728 3.8728 4.2221 4.2221 4.3389 4.3389 9.6596 9.6596 9.9652 9.9652 10.2186 10.2186 12.3169 12.3169 k = 0.0318 0.0183 0.0519 ( 595 PWs) bands (ev): -8.1748 -8.1748 0.3810 0.3810 3.8707 3.8707 4.2247 4.2247 4.3072 4.3072 9.7329 9.7329 10.0570 10.0570 10.2313 10.2313 12.3294 12.3294 k = 0.0254 0.0147 0.0415 ( 595 PWs) bands (ev): -8.1836 -8.1836 0.4212 0.4212 3.8665 3.8665 4.2283 4.2283 4.2818 4.2818 9.7924 9.7924 10.1360 10.1360 10.2459 10.2459 12.3424 12.3424 k = 0.0191 0.0110 0.0311 ( 595 PWs) bands (ev): -8.1905 -8.1905 0.4532 0.4532 3.8614 3.8614 4.2319 4.2319 4.2623 4.2623 9.8374 9.8374 10.2000 10.2000 10.2608 10.2608 12.3534 12.3535 k = 0.0127 0.0073 0.0208 ( 597 PWs) bands (ev): -8.1954 -8.1954 0.4764 0.4764 3.8567 3.8567 4.2350 4.2350 4.2485 4.2485 9.8684 9.8684 10.2474 10.2474 10.2739 10.2739 12.3619 12.3619 k = 0.0064 0.0037 0.0104 ( 609 PWs) bands (ev): -8.1984 -8.1984 0.4904 0.4904 3.8535 3.8535 4.2369 4.2369 4.2403 4.2403 9.8863 9.8863 10.2764 10.2764 10.2829 10.2829 12.3670 12.3671 k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1994 -8.1994 0.4952 0.4952 3.8523 3.8523 4.2376 4.2376 4.2376 4.2376 9.8922 9.8922 10.2862 10.2862 10.2862 10.2862 12.3688 12.3688 k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1994 -8.1994 0.4952 0.4952 3.8523 3.8523 4.2376 4.2376 4.2376 4.2376 9.8922 9.8922 10.2862 10.2862 10.2862 10.2862 12.3688 12.3688 k = 0.0104 0.0060 0.0043 ( 609 PWs) bands (ev): -8.1984 -8.1984 0.4904 0.4904 3.8535 3.8535 4.2377 4.2377 4.2396 4.2396 9.8863 9.8863 10.2795 10.2795 10.2796 10.2796 12.3685 12.3685 k = 0.0208 0.0120 0.0085 ( 600 PWs) bands (ev): -8.1954 -8.1954 0.4762 0.4762 3.8569 3.8569 4.2378 4.2378 4.2456 4.2456 9.8689 9.8689 10.2598 10.2598 10.2603 10.2603 12.3676 12.3676 k = 0.0312 0.0180 0.0128 ( 588 PWs) bands (ev): -8.1904 -8.1904 0.4528 0.4528 3.8623 3.8623 4.2379 4.2379 4.2557 4.2557 9.8402 9.8402 10.2274 10.2274 10.2284 10.2284 12.3661 12.3661 k = 0.0417 0.0241 0.0170 ( 588 PWs) bands (ev): -8.1835 -8.1835 0.4204 0.4204 3.8693 3.8693 4.2381 4.2381 4.2698 4.2698 9.8009 9.8009 10.1832 10.1832 10.1848 10.1848 12.3642 12.3642 k = 0.0521 0.0301 0.0213 ( 585 PWs) bands (ev): -8.1746 -8.1746 0.3795 0.3795 3.8773 3.8773 4.2384 4.2384 4.2883 4.2883 9.7518 9.7518 10.1283 10.1283 10.1306 10.1306 12.3647 12.3647 k = 0.0625 0.0361 0.0255 ( 585 PWs) bands (ev): -8.1637 -8.1637 0.3305 0.3305 3.8861 3.8861 4.2387 4.2387 4.3110 4.3110 9.6937 9.6937 10.0639 10.0639 10.0668 10.0668 12.3629 12.3629 k = 0.0729 0.0421 0.0298 ( 585 PWs) bands (ev): -8.1510 -8.1510 0.2741 0.2741 3.8950 3.8950 4.2392 4.2392 4.3378 4.3378 9.6278 9.6278 9.9911 9.9911 9.9945 9.9945 12.3617 12.3617 k = 0.0833 0.0481 0.0340 ( 582 PWs) bands (ev): -8.1362 -8.1362 0.2107 0.2107 3.9039 3.9039 4.2398 4.2398 4.3686 4.3686 9.5549 9.5549 9.9113 9.9113 9.9149 9.9149 12.3617 12.3617 k = 0.0938 0.0541 0.0383 ( 576 PWs) bands (ev): -8.1196 -8.1196 0.1411 0.1411 3.9126 3.9126 4.2407 4.2407 4.4033 4.4033 9.4760 9.4760 9.8253 9.8253 9.8292 9.8292 12.3633 12.3633 k = 0.1042 0.0601 0.0425 ( 576 PWs) bands (ev): -8.1011 -8.1011 0.0656 0.0656 3.9207 3.9207 4.2416 4.2416 4.4412 4.4412 9.3920 9.3920 9.7345 9.7345 9.7383 9.7383 12.3670 12.3670 k = 0.1146 0.0662 0.0468 ( 576 PWs) bands (ev): -8.0808 -8.0808 -0.0149 -0.0149 3.9284 3.9284 4.2427 4.2427 4.4820 4.4820 9.3038 9.3038 9.6396 9.6396 9.6431 9.6431 12.3734 12.3734 k = 0.1250 0.0722 0.0510 ( 576 PWs) bands (ev): -8.0586 -8.0586 -0.1001 -0.1001 3.9356 3.9356 4.2441 4.2441 4.5252 4.5252 9.2122 9.2122 9.5415 9.5415 9.5446 9.5446 12.3829 12.3829 k = 0.1354 0.0782 0.0553 ( 576 PWs) bands (ev): -8.0347 -8.0347 -0.1893 -0.1893 3.9424 3.9424 4.2457 4.2457 4.5704 4.5704 9.1178 9.1178 9.4411 9.4411 9.4433 9.4433 12.3961 12.3961 k = 0.1458 0.0842 0.0595 ( 576 PWs) bands (ev): -8.0090 -8.0090 -0.2820 -0.2820 3.9489 3.9489 4.2476 4.2476 4.6172 4.6172 9.0214 9.0214 9.3390 9.3390 9.3402 9.3402 12.4133 12.4133 k = 0.1562 0.0902 0.0638 ( 576 PWs) bands (ev): -7.9816 -7.9816 -0.3778 -0.3778 3.9552 3.9552 4.2498 4.2498 4.6651 4.6651 8.9236 8.9236 9.2355 9.2355 9.2358 9.2358 12.4350 12.4350 k = 0.1667 0.0962 0.0680 ( 582 PWs) bands (ev): -7.9525 -7.9525 -0.4763 -0.4763 3.9613 3.9613 4.2523 4.2523 4.7138 4.7138 8.8244 8.8244 9.1298 9.1298 9.1314 9.1314 12.4614 12.4614 k = 0.1771 0.1022 0.0723 ( 582 PWs) bands (ev): -7.9218 -7.9218 -0.5769 -0.5769 3.9673 3.9673 4.2552 4.2552 4.7630 4.7630 8.7250 8.7250 9.0238 9.0238 9.0275 9.0275 12.4929 12.4929 k = 0.1875 0.1083 0.0765 ( 582 PWs) bands (ev): -7.8896 -7.8896 -0.6793 -0.6793 3.9734 3.9734 4.2585 4.2585 4.8123 4.8123 8.6254 8.6254 8.9177 8.9177 8.9237 8.9237 12.5298 12.5298 k = 0.1979 0.1143 0.0808 ( 582 PWs) bands (ev): -7.8559 -7.8559 -0.7832 -0.7832 3.9796 3.9796 4.2622 4.2622 4.8617 4.8617 8.5261 8.5261 8.8119 8.8119 8.8206 8.8206 12.5722 12.5722 k = 0.2083 0.1203 0.0851 ( 582 PWs) bands (ev): -7.8207 -7.8207 -0.8881 -0.8881 3.9859 3.9859 4.2663 4.2663 4.9109 4.9109 8.4273 8.4273 8.7067 8.7067 8.7184 8.7184 12.6203 12.6203 k = 0.2188 0.1263 0.0893 ( 582 PWs) bands (ev): -7.7842 -7.7842 -0.9937 -0.9937 3.9924 3.9924 4.2709 4.2709 4.9598 4.9598 8.3293 8.3293 8.6022 8.6022 8.6175 8.6175 12.6741 12.6741 k = 0.2292 0.1323 0.0936 ( 583 PWs) bands (ev): -7.7465 -7.7465 -1.0998 -1.0998 3.9991 3.9991 4.2759 4.2759 5.0082 5.0082 8.2323 8.2323 8.4988 8.4988 8.5180 8.5180 12.7330 12.7330 k = 0.2396 0.1383 0.0978 ( 583 PWs) bands (ev): -7.7076 -7.7076 -1.2059 -1.2059 4.0061 4.0061 4.2813 4.2813 5.0563 5.0563 8.1366 8.1366 8.3967 8.3967 8.4202 8.4202 12.7986 12.7986 k = 0.2500 0.1443 0.1021 ( 589 PWs) bands (ev): -7.6676 -7.6676 -1.3117 -1.3117 4.0132 4.0132 4.2871 4.2871 5.1038 5.1038 8.0419 8.0419 8.2957 8.2957 8.3235 8.3235 12.8700 12.8700 k = 0.2604 0.1504 0.1063 ( 586 PWs) bands (ev): -7.6267 -7.6267 -1.4170 -1.4170 4.0207 4.0207 4.2934 4.2934 5.1508 5.1508 7.9493 7.9493 8.1967 8.1967 8.2299 8.2299 12.9473 12.9473 k = 0.2708 0.1564 0.1106 ( 592 PWs) bands (ev): -7.5849 -7.5849 -1.5217 -1.5217 4.0285 4.0285 4.3002 4.3002 5.1971 5.1971 7.8584 7.8584 8.0996 8.0996 8.1384 8.1384 13.0289 13.0289 k = 0.2812 0.1624 0.1148 ( 592 PWs) bands (ev): -7.5425 -7.5425 -1.6251 -1.6251 4.0366 4.0366 4.3074 4.3074 5.2433 5.2433 7.7693 7.7693 8.0045 8.0045 8.0494 8.0494 13.1177 13.1177 k = 0.2917 0.1684 0.1191 ( 595 PWs) bands (ev): -7.4995 -7.4995 -1.7271 -1.7271 4.0449 4.0449 4.3149 4.3149 5.2890 5.2890 7.6820 7.6820 7.9115 7.9115 7.9630 7.9630 13.2119 13.2119 k = 0.3021 0.1744 0.1233 ( 595 PWs) bands (ev): -7.4561 -7.4561 -1.8273 -1.8273 4.0535 4.0535 4.3229 4.3229 5.3344 5.3344 7.5968 7.5968 7.8210 7.8210 7.8795 7.8795 13.3116 13.3116 k = 0.3125 0.1804 0.1276 ( 595 PWs) bands (ev): -7.4125 -7.4125 -1.9255 -1.9255 4.0623 4.0623 4.3311 4.3311 5.3796 5.3796 7.5135 7.5135 7.7331 7.7331 7.7989 7.7989 13.4165 13.4165 k = 0.3229 0.1864 0.1318 ( 601 PWs) bands (ev): -7.3689 -7.3689 -2.0215 -2.0215 4.0713 4.0713 4.3396 4.3396 5.4246 5.4246 7.4321 7.4321 7.6481 7.6481 7.7214 7.7214 13.5263 13.5263 k = 0.3333 0.1925 0.1361 ( 601 PWs) bands (ev): -7.3255 -7.3255 -2.1147 -2.1147 4.0804 4.0804 4.3484 4.3484 5.4697 5.4697 7.3527 7.3527 7.5662 7.5662 7.6471 7.6471 13.6411 13.6411 k = 0.3438 0.1985 0.1403 ( 601 PWs) bands (ev): -7.2825 -7.2825 -2.2049 -2.2049 4.0896 4.0896 4.3573 4.3573 5.5147 5.5147 7.2750 7.2750 7.4876 7.4876 7.5763 7.5763 13.7604 13.7604 k = 0.3542 0.2045 0.1446 ( 598 PWs) bands (ev): -7.2402 -7.2402 -2.2918 -2.2918 4.0988 4.0988 4.3663 4.3663 5.5600 5.5600 7.1989 7.1989 7.4129 7.4129 7.5091 7.5091 13.8865 13.8865 k = 0.3646 0.2105 0.1488 ( 598 PWs) bands (ev): -7.1988 -7.1988 -2.3751 -2.3751 4.1079 4.1079 4.3753 4.3753 5.6055 5.6055 7.1244 7.1244 7.3421 7.3421 7.4456 7.4456 14.0139 14.0139 k = 0.3750 0.2165 0.1531 ( 598 PWs) bands (ev): -7.1587 -7.1587 -2.4543 -2.4543 4.1169 4.1169 4.3842 4.3842 5.6514 5.6514 7.0512 7.0512 7.2757 7.2757 7.3859 7.3859 14.1447 14.1447 k = 0.3854 0.2225 0.1573 ( 598 PWs) bands (ev): -7.1200 -7.1200 -2.5291 -2.5291 4.1256 4.1256 4.3929 4.3929 5.6977 5.6977 6.9793 6.9793 7.2139 7.2139 7.3303 7.3303 14.2787 14.2787 k = 0.3958 0.2285 0.1616 ( 598 PWs) bands (ev): -7.0832 -7.0832 -2.5992 -2.5992 4.1340 4.1340 4.4014 4.4014 5.7446 5.7446 6.9085 6.9085 7.1570 7.1570 7.2789 7.2789 14.4151 14.4151 k = 0.4062 0.2345 0.1659 ( 592 PWs) bands (ev): -7.0485 -7.0485 -2.6641 -2.6641 4.1422 4.1422 4.4096 4.4096 5.7922 5.7922 6.8388 6.8388 7.1051 7.1051 7.2318 7.2318 14.5553 14.5553 k = 0.4167 0.2406 0.1701 ( 592 PWs) bands (ev): -7.0163 -7.0163 -2.7235 -2.7235 4.1500 4.1500 4.4175 4.4175 5.8408 5.8408 6.7702 6.7702 7.0585 7.0585 7.1892 7.1892 14.6949 14.6949 k = 0.4271 0.2466 0.1744 ( 592 PWs) bands (ev): -6.9869 -6.9869 -2.7770 -2.7770 4.1568 4.1568 4.4245 4.4245 5.8900 5.8900 6.7028 6.7028 7.0172 7.0172 7.1513 7.1513 14.8333 14.8333 k = 0.4375 0.2526 0.1786 ( 592 PWs) bands (ev): -6.9606 -6.9606 -2.8242 -2.8242 4.1630 4.1630 4.4308 4.4308 5.9401 5.9401 6.6366 6.6366 6.9812 6.9812 7.1180 7.1180 14.9696 14.9696 k = 0.4479 0.2586 0.1829 ( 592 PWs) bands (ev): -6.9378 -6.9378 -2.8649 -2.8649 4.1685 4.1685 4.4363 4.4363 5.9913 5.9913 6.5716 6.5716 6.9507 6.9507 7.0897 7.0897 15.1013 15.1013 k = 0.4583 0.2646 0.1871 ( 592 PWs) bands (ev): -6.9186 -6.9186 -2.8986 -2.8986 4.1730 4.1730 4.4410 4.4410 6.0434 6.0434 6.5079 6.5079 6.9257 6.9257 7.0663 7.0663 15.2248 15.2248 k = 0.4688 0.2706 0.1914 ( 592 PWs) bands (ev): -6.9035 -6.9035 -2.9251 -2.9251 4.1766 4.1766 4.4447 4.4447 6.0967 6.0967 6.4456 6.4456 6.9062 6.9062 7.0480 7.0480 15.3348 15.3348 k = 0.4792 0.2766 0.1956 ( 586 PWs) bands (ev): -6.8925 -6.8925 -2.9442 -2.9442 4.1795 4.1795 4.4476 4.4476 6.1509 6.1509 6.3849 6.3849 6.8923 6.8923 7.0350 7.0350 15.4246 15.4246 k = 0.4896 0.2827 0.1999 ( 580 PWs) bands (ev): -6.8858 -6.8858 -2.9556 -2.9556 4.1811 4.1811 4.4492 4.4492 6.2055 6.2055 6.3268 6.3268 6.8840 6.8840 7.0271 7.0271 15.4849 15.4849 k = 0.5000 0.2887 0.2041 ( 580 PWs) bands (ev): -6.8836 -6.8836 -2.9594 -2.9594 4.1816 4.1816 4.4498 4.4498 6.2474 6.2474 6.2836 6.2836 6.8812 6.8812 7.0245 7.0245 15.5060 15.5060 k = 0.5000 0.2887 0.2041 ( 580 PWs) bands (ev): -6.8836 -6.8836 -2.9594 -2.9594 4.1816 4.1816 4.4498 4.4498 6.2474 6.2474 6.2836 6.2836 6.8812 6.8812 7.0245 7.0245 15.5060 15.5060 k = 0.5037 0.2781 0.2101 ( 580 PWs) bands (ev): -6.8831 -6.8831 -2.9583 -2.9583 4.1732 4.1732 4.4400 4.4400 6.2070 6.2070 6.3027 6.3027 6.9029 6.9029 7.0472 7.0472 15.4982 15.4982 k = 0.5074 0.2674 0.2161 ( 581 PWs) bands (ev): -6.8816 -6.8816 -2.9550 -2.9550 4.1474 4.1474 4.4126 4.4126 6.1188 6.1188 6.3422 6.3422 6.9437 6.9437 7.1230 7.1230 15.4749 15.4749 k = 0.5110 0.2568 0.2221 ( 585 PWs) bands (ev): -6.8792 -6.8792 -2.9494 -2.9494 4.1022 4.1022 4.3726 4.3726 6.0072 6.0072 6.4003 6.4003 6.9829 6.9829 7.2467 7.2467 15.4363 15.4363 k = 0.5147 0.2462 0.2281 ( 587 PWs) bands (ev): -6.8758 -6.8758 -2.9415 -2.9415 4.0362 4.0362 4.3261 4.3261 5.8859 5.8859 6.4750 6.4750 7.0241 7.0241 7.3985 7.3985 15.3839 15.3839 k = 0.5184 0.2356 0.2341 ( 587 PWs) bands (ev): -6.8715 -6.8715 -2.9315 -2.9315 3.9499 3.9499 4.2776 4.2776 5.7619 5.7619 6.5630 6.5630 7.0715 7.0715 7.5661 7.5661 15.3186 15.3186 k = 0.5221 0.2250 0.2401 ( 590 PWs) bands (ev): -6.8663 -6.8663 -2.9194 -2.9194 3.8459 3.8459 4.2285 4.2285 5.6381 5.6381 6.6610 6.6610 7.1259 7.1259 7.7438 7.7438 15.2403 15.2403 k = 0.5257 0.2144 0.2461 ( 589 PWs) bands (ev): -6.8601 -6.8601 -2.9049 -2.9049 3.7282 3.7282 4.1786 4.1786 5.5165 5.5165 6.7667 6.7667 7.1875 7.1875 7.9287 7.9287 15.1504 15.1504 k = 0.5294 0.2038 0.2522 ( 589 PWs) bands (ev): -6.8531 -6.8531 -2.8884 -2.8884 3.6004 3.6004 4.1276 4.1276 5.3976 5.3976 6.8778 6.8778 7.2558 7.2558 8.1187 8.1187 15.0491 15.0491 k = 0.5331 0.1932 0.2582 ( 590 PWs) bands (ev): -6.8453 -6.8453 -2.8697 -2.8697 3.4653 3.4653 4.0753 4.0753 5.2819 5.2819 6.9926 6.9926 7.3305 7.3305 8.3127 8.3127 14.9369 14.9369 k = 0.5368 0.1825 0.2642 ( 590 PWs) bands (ev): -6.8367 -6.8367 -2.8489 -2.8489 3.3253 3.3253 4.0217 4.0217 5.1695 5.1695 7.1099 7.1099 7.4109 7.4109 8.5096 8.5096 14.8150 14.8150 k = 0.5404 0.1719 0.2702 ( 588 PWs) bands (ev): -6.8273 -6.8273 -2.8261 -2.8261 3.1822 3.1822 3.9668 3.9668 5.0605 5.0605 7.2286 7.2286 7.4968 7.4968 8.7085 8.7085 14.6848 14.6848 k = 0.5441 0.1613 0.2762 ( 588 PWs) bands (ev): -6.8173 -6.8173 -2.8013 -2.8013 3.0373 3.0373 3.9110 3.9110 4.9548 4.9548 7.3477 7.3477 7.5878 7.5878 8.9087 8.9087 14.5470 14.5470 k = 0.5478 0.1507 0.2822 ( 586 PWs) bands (ev): -6.8066 -6.8066 -2.7746 -2.7746 2.8918 2.8918 3.8546 3.8546 4.8523 4.8523 7.4664 7.4664 7.6836 7.6836 9.1095 9.1095 14.4037 14.4037 k = 0.5515 0.1401 0.2882 ( 586 PWs) bands (ev): -6.7953 -6.7953 -2.7460 -2.7460 2.7466 2.7466 3.7977 3.7977 4.7530 4.7530 7.5839 7.5839 7.7838 7.7838 9.3100 9.3100 14.2561 14.2561 k = 0.5551 0.1295 0.2942 ( 584 PWs) bands (ev): -6.7835 -6.7835 -2.7156 -2.7156 2.6024 2.6024 3.7408 3.7408 4.6569 4.6569 7.6996 7.6996 7.8883 7.8883 9.5102 9.5102 14.1057 14.1057 k = 0.5588 0.1189 0.3002 ( 584 PWs) bands (ev): -6.7713 -6.7713 -2.6835 -2.6835 2.4600 2.4600 3.6840 3.6840 4.5638 4.5638 7.8133 7.8133 7.9965 7.9965 9.7082 9.7082 13.9537 13.9537 k = 0.5625 0.1083 0.3062 ( 580 PWs) bands (ev): -6.7588 -6.7588 -2.6497 -2.6497 2.3198 2.3198 3.6277 3.6277 4.4736 4.4736 7.9250 7.9250 8.1079 8.1079 9.9038 9.9038 13.8018 13.8018 k = 0.5662 0.0976 0.3122 ( 588 PWs) bands (ev): -6.7460 -6.7460 -2.6145 -2.6145 2.1823 2.1823 3.5716 3.5716 4.3863 4.3863 8.0343 8.0343 8.2211 8.2211 10.0962 10.0962 13.6483 13.6483 k = 0.5699 0.0870 0.3182 ( 588 PWs) bands (ev): -6.7329 -6.7329 -2.5779 -2.5779 2.0484 2.0484 3.5166 3.5166 4.3019 4.3019 8.1418 8.1418 8.3356 8.3356 10.2848 10.2848 13.4966 13.4966 k = 0.5735 0.0764 0.3242 ( 589 PWs) bands (ev): -6.7199 -6.7199 -2.5400 -2.5400 1.9182 1.9182 3.4625 3.4625 4.2202 4.2202 8.2477 8.2477 8.4504 8.4504 10.4685 10.4685 13.3463 13.3463 k = 0.5772 0.0658 0.3302 ( 585 PWs) bands (ev): -6.7068 -6.7068 -2.5009 -2.5009 1.7923 1.7923 3.4096 3.4096 4.1414 4.1414 8.3520 8.3520 8.5648 8.5648 10.6473 10.6473 13.1979 13.1979 k = 0.5809 0.0552 0.3362 ( 585 PWs) bands (ev): -6.6938 -6.6938 -2.4609 -2.4609 1.6711 1.6711 3.3579 3.3579 4.0653 4.0653 8.4548 8.4548 8.6780 8.6780 10.8190 10.8190 13.0517 13.0517 k = 0.5846 0.0446 0.3422 ( 589 PWs) bands (ev): -6.6811 -6.6811 -2.4202 -2.4202 1.5551 1.5551 3.3074 3.3074 3.9918 3.9918 8.5560 8.5560 8.7893 8.7893 10.9833 10.9833 12.9070 12.9070 k = 0.5882 0.0340 0.3482 ( 587 PWs) bands (ev): -6.6687 -6.6687 -2.3788 -2.3788 1.4446 1.4446 3.2585 3.2585 3.9210 3.9210 8.6556 8.6556 8.8983 8.8983 11.1394 11.1394 12.7665 12.7665 k = 0.5919 0.0233 0.3542 ( 587 PWs) bands (ev): -6.6569 -6.6569 -2.3372 -2.3372 1.3401 1.3401 3.2112 3.2112 3.8527 3.8527 8.7535 8.7535 9.0045 9.0045 11.2866 11.2866 12.6292 12.6292 k = 0.5956 0.0127 0.3602 ( 591 PWs) bands (ev): -6.6456 -6.6456 -2.2954 -2.2954 1.2421 1.2421 3.1655 3.1655 3.7870 3.7870 8.8494 8.8494 9.1074 9.1074 11.4239 11.4239 12.4953 12.4953 k = 0.5993 0.0021 0.3662 ( 591 PWs) bands (ev): -6.6351 -6.6351 -2.2538 -2.2538 1.1510 1.1510 3.1216 3.1216 3.7239 3.7239 8.9432 8.9432 9.2066 9.2066 11.5505 11.5505 12.3654 12.3654 k = 0.6029-0.0085 0.3722 ( 591 PWs) bands (ev): -6.6254 -6.6254 -2.2126 -2.2126 1.0673 1.0673 3.0794 3.0794 3.6634 3.6634 9.0347 9.0347 9.3019 9.3019 11.6655 11.6655 12.2399 12.2399 k = 0.6066-0.0191 0.3782 ( 595 PWs) bands (ev): -6.6167 -6.6167 -2.1721 -2.1721 0.9914 0.9914 3.0390 3.0390 3.6053 3.6053 9.1237 9.1237 9.3929 9.3929 11.7674 11.7674 12.1187 12.1187 k = 0.6103-0.0297 0.3842 ( 594 PWs) bands (ev): -6.6092 -6.6092 -2.1327 -2.1327 0.9237 0.9237 3.0006 3.0006 3.5498 3.5498 9.2105 9.2105 9.4796 9.4796 11.8508 11.8508 12.0095 12.0095 k = 0.6140-0.0403 0.3902 ( 592 PWs) bands (ev): -6.6030 -6.6030 -2.0945 -2.0945 0.8648 0.8648 2.9640 2.9640 3.4967 3.4967 9.2938 9.2938 9.5614 9.5614 11.8565 11.8565 11.9697 11.9697 k = 0.6176-0.0509 0.3962 ( 592 PWs) bands (ev): -6.5981 -6.5981 -2.0579 -2.0579 0.8151 0.8151 2.9295 2.9295 3.4461 3.4461 9.3740 9.3740 9.6384 9.6384 11.7631 11.7631 12.0203 12.0203 k = 0.6213-0.0616 0.4022 ( 592 PWs) bands (ev): -6.5948 -6.5948 -2.0230 -2.0230 0.7749 0.7749 2.8969 2.8969 3.3980 3.3980 9.4508 9.4508 9.7106 9.7106 11.6623 11.6623 12.0698 12.0698 k = 0.6250-0.0722 0.4082 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.6250-0.0722 0.4082 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.6188-0.0686 0.4185 ( 594 PWs) bands (ev): -6.5929 -6.5929 -1.9899 -1.9899 0.7454 0.7454 2.8316 2.8316 3.3887 3.3887 9.4578 9.4578 9.8406 9.8406 11.5714 11.5714 12.1065 12.1065 k = 0.6125-0.0650 0.4287 ( 592 PWs) bands (ev): -6.5922 -6.5922 -1.9890 -1.9890 0.7485 0.7485 2.7478 2.7478 3.4773 3.4773 9.3320 9.3320 9.9567 9.9567 11.5915 11.5915 12.1032 12.1032 k = 0.6062-0.0613 0.4389 ( 592 PWs) bands (ev): -6.5911 -6.5911 -1.9876 -1.9876 0.7536 0.7536 2.6424 2.6424 3.5907 3.5907 9.1917 9.1917 10.0806 10.0806 11.6250 11.6250 12.0977 12.0977 k = 0.6000-0.0577 0.4491 ( 591 PWs) bands (ev): -6.5894 -6.5894 -1.9855 -1.9855 0.7607 0.7607 2.5290 2.5290 3.7154 3.7154 9.0465 9.0465 10.2032 10.2032 11.6719 11.6719 12.0900 12.0900 k = 0.5938-0.0541 0.4593 ( 599 PWs) bands (ev): -6.5874 -6.5874 -1.9830 -1.9830 0.7698 0.7698 2.4130 2.4130 3.8453 3.8453 8.8989 8.8989 10.3214 10.3214 11.7307 11.7307 12.0801 12.0801 k = 0.5875-0.0505 0.4695 ( 597 PWs) bands (ev): -6.5850 -6.5850 -1.9801 -1.9801 0.7810 0.7810 2.2976 2.2976 3.9777 3.9777 8.7517 8.7517 10.4345 10.4345 11.8015 11.8015 12.0682 12.0682 k = 0.5813-0.0469 0.4797 ( 597 PWs) bands (ev): -6.5823 -6.5823 -1.9768 -1.9768 0.7941 0.7941 2.1840 2.1840 4.1109 4.1109 8.6055 8.6055 10.5421 10.5421 11.8826 11.8826 12.0547 12.0547 k = 0.5750-0.0433 0.4899 ( 597 PWs) bands (ev): -6.5792 -6.5792 -1.9732 -1.9732 0.8092 0.8092 2.0733 2.0733 4.2436 4.2436 8.4610 8.4610 10.6446 10.6446 11.9691 11.9691 12.0431 12.0431 k = 0.5687-0.0397 0.5001 ( 597 PWs) bands (ev): -6.5759 -6.5759 -1.9694 -1.9694 0.8262 0.8262 1.9662 1.9662 4.3749 4.3749 8.3193 8.3193 10.7430 10.7430 12.0062 12.0062 12.0872 12.0872 k = 0.5625-0.0361 0.5103 ( 597 PWs) bands (ev): -6.5725 -6.5725 -1.9655 -1.9655 0.8451 0.8451 1.8632 1.8632 4.5035 4.5035 8.1814 8.1814 10.8369 10.8369 11.9892 11.9892 12.1889 12.1889 k = 0.5563-0.0325 0.5205 ( 597 PWs) bands (ev): -6.5689 -6.5689 -1.9615 -1.9615 0.8660 0.8660 1.7648 1.7648 4.6284 4.6284 8.0481 8.0481 10.9274 10.9274 11.9659 11.9659 12.2993 12.2993 k = 0.5500-0.0289 0.5307 ( 593 PWs) bands (ev): -6.5653 -6.5653 -1.9576 -1.9576 0.8888 0.8888 1.6716 1.6716 4.7486 4.7486 7.9208 7.9208 11.0155 11.0155 11.9393 11.9393 12.4146 12.4146 k = 0.5437-0.0253 0.5409 ( 597 PWs) bands (ev): -6.5617 -6.5617 -1.9541 -1.9541 0.9134 0.9134 1.5837 1.5837 4.8621 4.8621 7.8007 7.8007 11.1006 11.1006 11.9099 11.9099 12.5315 12.5315 k = 0.5375-0.0217 0.5511 ( 597 PWs) bands (ev): -6.5583 -6.5583 -1.9507 -1.9507 0.9397 0.9397 1.5018 1.5018 4.9676 4.9676 7.6897 7.6897 11.1831 11.1831 11.8778 11.8778 12.6498 12.6498 k = 0.5312-0.0180 0.5613 ( 599 PWs) bands (ev): -6.5551 -6.5551 -1.9478 -1.9478 0.9676 0.9676 1.4262 1.4262 5.0630 5.0630 7.5897 7.5897 11.2627 11.2627 11.8432 11.8432 12.7684 12.7684 k = 0.5250-0.0144 0.5715 ( 603 PWs) bands (ev): -6.5523 -6.5523 -1.9453 -1.9453 0.9970 0.9970 1.3573 1.3573 5.1459 5.1459 7.5030 7.5030 11.3386 11.3386 11.8063 11.8063 12.8871 12.8871 k = 0.5188-0.0108 0.5818 ( 604 PWs) bands (ev): -6.5499 -6.5499 -1.9434 -1.9434 1.0275 1.0275 1.2958 1.2958 5.2142 5.2142 7.4320 7.4320 11.4096 11.4096 11.7677 11.7677 13.0062 13.0062 k = 0.5125-0.0072 0.5920 ( 604 PWs) bands (ev): -6.5480 -6.5480 -1.9420 -1.9420 1.0582 1.0582 1.2428 1.2428 5.2647 5.2647 7.3794 7.3794 11.4730 11.4730 11.7288 11.7288 13.1252 13.1252 k = 0.5062-0.0036 0.6022 ( 604 PWs) bands (ev): -6.5468 -6.5468 -1.9411 -1.9411 1.0860 1.0860 1.2016 1.2016 5.2957 5.2957 7.3471 7.3471 11.5231 11.5231 11.6944 11.6944 13.2436 13.2436 k = 0.5000 0.0000 0.6124 ( 604 PWs) bands (ev): -6.5464 -6.5464 -1.9409 -1.9409 1.0995 1.0995 1.1836 1.1836 5.3061 5.3061 7.3362 7.3362 11.5446 11.5446 11.6784 11.6784 13.3332 13.3332 k = 0.5000 0.0000 0.6124 ( 604 PWs) bands (ev): -6.5464 -6.5464 -1.9409 -1.9409 1.0995 1.0995 1.1836 1.1836 5.3061 5.3061 7.3362 7.3362 11.5446 11.5446 11.6784 11.6784 13.3332 13.3332 k = 0.5000 0.0074 0.6019 ( 604 PWs) bands (ev): -6.5470 -6.5470 -1.9436 -1.9436 1.1037 1.1037 1.1878 1.1878 5.3056 5.3056 7.3350 7.3350 11.5407 11.5407 11.6743 11.6743 13.3330 13.3330 k = 0.5000 0.0148 0.5914 ( 604 PWs) bands (ev): -6.5488 -6.5488 -1.9516 -1.9516 1.1159 1.1159 1.2005 1.2005 5.3041 5.3041 7.3312 7.3312 11.5288 11.5288 11.6623 11.6623 13.3325 13.3325 k = 0.5000 0.0222 0.5810 ( 604 PWs) bands (ev): -6.5518 -6.5518 -1.9648 -1.9648 1.1357 1.1357 1.2221 1.2221 5.3015 5.3015 7.3251 7.3251 11.5078 11.5078 11.6425 11.6425 13.3323 13.3323 k = 0.5000 0.0296 0.5705 ( 600 PWs) bands (ev): -6.5560 -6.5560 -1.9828 -1.9828 1.1623 1.1623 1.2531 1.2531 5.2980 5.2980 7.3165 7.3165 11.4762 11.4762 11.6155 11.6155 13.3332 13.3332 k = 0.5000 0.0370 0.5600 ( 598 PWs) bands (ev): -6.5613 -6.5613 -2.0053 -2.0053 1.1949 1.1949 1.2937 1.2937 5.2935 5.2935 7.3057 7.3057 11.4320 11.4320 11.5817 11.5817 13.3354 13.3354 k = 0.5000 0.0444 0.5496 ( 594 PWs) bands (ev): -6.5677 -6.5677 -2.0319 -2.0319 1.2328 1.2328 1.3440 1.3440 5.2882 5.2882 7.2928 7.2928 11.3736 11.3736 11.5414 11.5414 13.3393 13.3393 k = 0.5000 0.0518 0.5391 ( 594 PWs) bands (ev): -6.5751 -6.5751 -2.0620 -2.0620 1.2760 1.2760 1.4036 1.4036 5.2821 5.2821 7.2778 7.2778 11.3005 11.3005 11.4942 11.4942 13.3462 13.3462 k = 0.5000 0.0592 0.5286 ( 596 PWs) bands (ev): -6.5835 -6.5835 -2.0951 -2.0951 1.3243 1.3243 1.4720 1.4720 5.2750 5.2750 7.2607 7.2607 11.2126 11.2126 11.4392 11.4392 13.3561 13.3561 k = 0.5000 0.0666 0.5182 ( 592 PWs) bands (ev): -6.5928 -6.5928 -2.1308 -2.1308 1.3778 1.3778 1.5486 1.5486 5.2677 5.2677 7.2422 7.2422 11.1106 11.1106 11.3757 11.3757 13.3713 13.3713 k = 0.5000 0.0740 0.5077 ( 592 PWs) bands (ev): -6.6030 -6.6030 -2.1685 -2.1685 1.4364 1.4364 1.6325 1.6325 5.2598 5.2598 7.2221 7.2221 10.9954 10.9954 11.3026 11.3026 13.3914 13.3914 k = 0.5000 0.0814 0.4972 ( 592 PWs) bands (ev): -6.6138 -6.6138 -2.2078 -2.2078 1.5003 1.5003 1.7231 1.7231 5.2516 5.2516 7.2006 7.2006 10.8682 10.8682 11.2193 11.2193 13.4177 13.4177 k = 0.5000 0.0888 0.4868 ( 592 PWs) bands (ev): -6.6254 -6.6254 -2.2483 -2.2483 1.5693 1.5693 1.8199 1.8199 5.2432 5.2432 7.1780 7.1780 10.7302 10.7302 11.1258 11.1258 13.4511 13.4511 k = 0.5000 0.0962 0.4763 ( 596 PWs) bands (ev): -6.6375 -6.6375 -2.2895 -2.2895 1.6434 1.6434 1.9222 1.9222 5.2347 5.2347 7.1543 7.1543 10.5823 10.5823 11.0218 11.0218 13.4912 13.4912 k = 0.5000 0.1036 0.4658 ( 588 PWs) bands (ev): -6.6500 -6.6500 -2.3311 -2.3311 1.7227 1.7227 2.0297 2.0297 5.2265 5.2265 7.1300 7.1300 10.4266 10.4266 10.9082 10.9082 13.5398 13.5398 k = 0.5000 0.1110 0.4554 ( 588 PWs) bands (ev): -6.6630 -6.6630 -2.3727 -2.3727 1.8067 1.8067 2.1417 2.1417 5.2186 5.2186 7.1050 7.1050 10.2636 10.2636 10.7851 10.7851 13.5949 13.5949 k = 0.5000 0.1184 0.4449 ( 588 PWs) bands (ev): -6.6762 -6.6762 -2.4142 -2.4142 1.8955 1.8955 2.2578 2.2578 5.2112 5.2112 7.0795 7.0795 10.0945 10.0945 10.6533 10.6533 13.6568 13.6568 k = 0.5000 0.1258 0.4344 ( 590 PWs) bands (ev): -6.6897 -6.6897 -2.4553 -2.4553 1.9888 1.9888 2.3775 2.3775 5.2046 5.2046 7.0538 7.0538 9.9200 9.9200 10.5130 10.5130 13.7250 13.7250 k = 0.5000 0.1332 0.4240 ( 592 PWs) bands (ev): -6.7033 -6.7033 -2.4955 -2.4955 2.0866 2.0866 2.5004 2.5004 5.1991 5.1991 7.0278 7.0278 9.7412 9.7412 10.3654 10.3654 13.7994 13.7994 k = 0.5000 0.1406 0.4135 ( 592 PWs) bands (ev): -6.7169 -6.7169 -2.5349 -2.5349 2.1886 2.1886 2.6259 2.6259 5.1950 5.1950 7.0018 7.0018 9.5597 9.5597 10.2114 10.2114 13.8797 13.8797 k = 0.5000 0.1480 0.4030 ( 592 PWs) bands (ev): -6.7304 -6.7304 -2.5732 -2.5732 2.2946 2.2946 2.7536 2.7536 5.1927 5.1927 6.9759 6.9759 9.3758 9.3758 10.0516 10.0516 13.9653 13.9653 k = 0.5000 0.1554 0.3925 ( 592 PWs) bands (ev): -6.7438 -6.7438 -2.6103 -2.6103 2.4045 2.4045 2.8828 2.8828 5.1927 5.1927 6.9500 6.9500 9.1902 9.1902 9.8865 9.8865 14.0554 14.0554 k = 0.5000 0.1628 0.3821 ( 592 PWs) bands (ev): -6.7569 -6.7569 -2.6459 -2.6459 2.5178 2.5178 3.0129 3.0129 5.1953 5.1953 6.9244 6.9244 9.0038 9.0038 9.7169 9.7169 14.1496 14.1496 k = 0.5000 0.1702 0.3716 ( 592 PWs) bands (ev): -6.7697 -6.7697 -2.6801 -2.6801 2.6345 2.6345 3.1433 3.1433 5.2013 5.2013 6.8989 6.8989 8.8173 8.8173 9.5435 9.5435 14.2479 14.2479 k = 0.5000 0.1776 0.3611 ( 592 PWs) bands (ev): -6.7821 -6.7821 -2.7125 -2.7125 2.7540 2.7540 3.2728 3.2728 5.2115 5.2115 6.8736 6.8736 8.6315 8.6315 9.3668 9.3668 14.3485 14.3485 k = 0.5000 0.1850 0.3507 ( 590 PWs) bands (ev): -6.7941 -6.7941 -2.7433 -2.7433 2.8760 2.8760 3.4007 3.4007 5.2267 5.2267 6.8483 6.8483 8.4473 8.4473 9.1875 9.1875 14.4515 14.4515 k = 0.5000 0.1925 0.3402 ( 592 PWs) bands (ev): -6.8055 -6.8055 -2.7723 -2.7723 3.0001 3.0001 3.5256 3.5256 5.2480 5.2480 6.8229 6.8229 8.2651 8.2651 9.0060 9.0060 14.5558 14.5558 k = 0.5000 0.1999 0.3297 ( 592 PWs) bands (ev): -6.8164 -6.8164 -2.7993 -2.7993 3.1257 3.1257 3.6462 3.6462 5.2767 5.2767 6.7971 6.7971 8.0869 8.0869 8.8232 8.8232 14.6609 14.6609 k = 0.5000 0.2073 0.3193 ( 592 PWs) bands (ev): -6.8266 -6.8266 -2.8244 -2.8244 3.2520 3.2520 3.7609 3.7609 5.3142 5.3142 6.7703 6.7703 7.9136 7.9136 8.6396 8.6396 14.7656 14.7656 k = 0.5000 0.2147 0.3088 ( 592 PWs) bands (ev): -6.8361 -6.8361 -2.8475 -2.8475 3.3783 3.3783 3.8683 3.8683 5.3619 5.3619 6.7418 6.7418 7.7470 7.7470 8.4557 8.4557 14.8690 14.8690 k = 0.5000 0.2221 0.2983 ( 586 PWs) bands (ev): -6.8448 -6.8448 -2.8684 -2.8684 3.5035 3.5035 3.9670 3.9670 5.4212 5.4212 6.7105 6.7105 7.5892 7.5892 8.2723 8.2723 14.9707 14.9707 k = 0.5000 0.2295 0.2879 ( 586 PWs) bands (ev): -6.8527 -6.8527 -2.8874 -2.8874 3.6258 3.6258 4.0560 4.0560 5.4927 5.4927 6.6747 6.6747 7.4431 7.4431 8.0900 8.0900 15.0676 15.0676 k = 0.5000 0.2369 0.2774 ( 588 PWs) bands (ev): -6.8598 -6.8598 -2.9042 -2.9042 3.7434 3.7434 4.1350 4.1350 5.5768 5.5768 6.6324 6.6324 7.3123 7.3123 7.9097 7.9097 15.1589 15.1589 k = 0.5000 0.2443 0.2669 ( 590 PWs) bands (ev): -6.8660 -6.8660 -2.9188 -2.9188 3.8533 3.8533 4.2047 4.2047 5.6727 5.6727 6.5819 6.5819 7.2005 7.2005 7.7328 7.7328 15.2428 15.2428 k = 0.5000 0.2517 0.2565 ( 590 PWs) bands (ev): -6.8713 -6.8713 -2.9312 -2.9312 3.9523 3.9523 4.2664 4.2664 5.7788 5.7788 6.5231 6.5231 7.1100 7.1100 7.5609 7.5609 15.3181 15.3181 k = 0.5000 0.2591 0.2460 ( 584 PWs) bands (ev): -6.8757 -6.8757 -2.9413 -2.9413 4.0362 4.0362 4.3218 4.3218 5.8924 5.8924 6.4591 6.4591 7.0407 7.0407 7.3972 7.3972 15.3834 15.3834 k = 0.5000 0.2665 0.2355 ( 584 PWs) bands (ev): -6.8791 -6.8791 -2.9492 -2.9492 4.1015 4.1015 4.3710 4.3710 6.0082 6.0082 6.3960 6.3960 6.9883 6.9883 7.2474 7.2474 15.4357 15.4357 k = 0.5000 0.2739 0.2251 ( 582 PWs) bands (ev): -6.8816 -6.8816 -2.9549 -2.9549 4.1469 4.1469 4.4120 4.4120 6.1180 6.1180 6.3418 6.3418 6.9449 6.9449 7.1239 7.1239 15.4743 15.4743 k = 0.5000 0.2813 0.2146 ( 580 PWs) bands (ev): -6.8831 -6.8831 -2.9583 -2.9583 4.1731 4.1731 4.4399 4.4399 6.2066 6.2066 6.3029 6.3029 6.9031 6.9031 7.0475 7.0475 15.4981 15.4981 k = 0.5000 0.2887 0.2041 ( 580 PWs) bands (ev): -6.8836 -6.8836 -2.9594 -2.9594 4.1816 4.1816 4.4498 4.4498 6.2474 6.2474 6.2836 6.2836 6.8812 6.8812 7.0245 7.0245 15.5060 15.5060 k = 0.5000 0.2887 0.2041 ( 580 PWs) bands (ev): -6.8836 -6.8836 -2.9594 -2.9594 4.1816 4.1816 4.4498 4.4498 6.2474 6.2474 6.2836 6.2836 6.8812 6.8812 7.0245 7.0245 15.5060 15.5060 k = 0.4963 0.2866 0.2161 ( 580 PWs) bands (ev): -6.8831 -6.8831 -2.9583 -2.9583 4.1732 4.1732 4.4400 4.4400 6.2070 6.2070 6.3027 6.3027 6.9029 6.9029 7.0472 7.0472 15.4982 15.4982 k = 0.4926 0.2844 0.2281 ( 581 PWs) bands (ev): -6.8816 -6.8816 -2.9550 -2.9550 4.1474 4.1474 4.4126 4.4126 6.1188 6.1188 6.3422 6.3422 6.9437 6.9437 7.1230 7.1230 15.4749 15.4749 k = 0.4890 0.2823 0.2401 ( 585 PWs) bands (ev): -6.8792 -6.8792 -2.9494 -2.9494 4.1022 4.1022 4.3726 4.3726 6.0072 6.0072 6.4003 6.4003 6.9829 6.9829 7.2467 7.2467 15.4363 15.4363 k = 0.4853 0.2802 0.2522 ( 587 PWs) bands (ev): -6.8758 -6.8758 -2.9415 -2.9415 4.0362 4.0362 4.3261 4.3261 5.8859 5.8859 6.4750 6.4750 7.0241 7.0241 7.3985 7.3985 15.3839 15.3839 k = 0.4816 0.2781 0.2642 ( 587 PWs) bands (ev): -6.8715 -6.8715 -2.9315 -2.9315 3.9499 3.9499 4.2776 4.2776 5.7619 5.7619 6.5630 6.5630 7.0715 7.0715 7.5661 7.5661 15.3186 15.3186 k = 0.4779 0.2759 0.2762 ( 590 PWs) bands (ev): -6.8663 -6.8663 -2.9194 -2.9194 3.8459 3.8459 4.2285 4.2285 5.6381 5.6381 6.6610 6.6610 7.1259 7.1259 7.7438 7.7438 15.2403 15.2403 k = 0.4743 0.2738 0.2882 ( 589 PWs) bands (ev): -6.8601 -6.8601 -2.9049 -2.9049 3.7282 3.7282 4.1786 4.1786 5.5165 5.5165 6.7667 6.7667 7.1875 7.1875 7.9287 7.9287 15.1504 15.1504 k = 0.4706 0.2717 0.3002 ( 589 PWs) bands (ev): -6.8531 -6.8531 -2.8884 -2.8884 3.6004 3.6004 4.1276 4.1276 5.3976 5.3976 6.8778 6.8778 7.2558 7.2558 8.1187 8.1187 15.0491 15.0491 k = 0.4669 0.2696 0.3122 ( 590 PWs) bands (ev): -6.8453 -6.8453 -2.8697 -2.8697 3.4653 3.4653 4.0753 4.0753 5.2819 5.2819 6.9926 6.9926 7.3305 7.3305 8.3127 8.3127 14.9369 14.9369 k = 0.4632 0.2674 0.3242 ( 590 PWs) bands (ev): -6.8367 -6.8367 -2.8489 -2.8489 3.3253 3.3253 4.0217 4.0217 5.1695 5.1695 7.1099 7.1099 7.4109 7.4109 8.5096 8.5096 14.8150 14.8150 k = 0.4596 0.2653 0.3362 ( 588 PWs) bands (ev): -6.8273 -6.8273 -2.8261 -2.8261 3.1822 3.1822 3.9668 3.9668 5.0605 5.0605 7.2286 7.2286 7.4968 7.4968 8.7085 8.7085 14.6848 14.6848 k = 0.4559 0.2632 0.3482 ( 588 PWs) bands (ev): -6.8173 -6.8173 -2.8013 -2.8013 3.0373 3.0373 3.9110 3.9110 4.9548 4.9548 7.3477 7.3477 7.5878 7.5878 8.9087 8.9087 14.5470 14.5470 k = 0.4522 0.2611 0.3602 ( 586 PWs) bands (ev): -6.8066 -6.8066 -2.7746 -2.7746 2.8918 2.8918 3.8546 3.8546 4.8523 4.8523 7.4664 7.4664 7.6836 7.6836 9.1095 9.1095 14.4037 14.4037 k = 0.4485 0.2590 0.3722 ( 586 PWs) bands (ev): -6.7953 -6.7953 -2.7460 -2.7460 2.7466 2.7466 3.7977 3.7977 4.7530 4.7530 7.5839 7.5839 7.7838 7.7838 9.3100 9.3100 14.2561 14.2561 k = 0.4449 0.2568 0.3842 ( 584 PWs) bands (ev): -6.7835 -6.7835 -2.7156 -2.7156 2.6024 2.6024 3.7408 3.7408 4.6569 4.6569 7.6996 7.6996 7.8883 7.8883 9.5102 9.5102 14.1057 14.1057 k = 0.4412 0.2547 0.3962 ( 584 PWs) bands (ev): -6.7713 -6.7713 -2.6835 -2.6835 2.4600 2.4600 3.6840 3.6840 4.5638 4.5638 7.8133 7.8133 7.9965 7.9965 9.7082 9.7082 13.9537 13.9537 k = 0.4375 0.2526 0.4082 ( 580 PWs) bands (ev): -6.7588 -6.7588 -2.6497 -2.6497 2.3198 2.3198 3.6277 3.6277 4.4736 4.4736 7.9250 7.9250 8.1079 8.1079 9.9038 9.9038 13.8018 13.8018 k = 0.4338 0.2505 0.4203 ( 588 PWs) bands (ev): -6.7460 -6.7460 -2.6145 -2.6145 2.1823 2.1823 3.5716 3.5716 4.3863 4.3863 8.0343 8.0343 8.2211 8.2211 10.0962 10.0962 13.6483 13.6483 k = 0.4301 0.2483 0.4323 ( 588 PWs) bands (ev): -6.7329 -6.7329 -2.5779 -2.5779 2.0484 2.0484 3.5166 3.5166 4.3019 4.3019 8.1418 8.1418 8.3356 8.3356 10.2848 10.2848 13.4966 13.4966 k = 0.4265 0.2462 0.4443 ( 589 PWs) bands (ev): -6.7199 -6.7199 -2.5400 -2.5400 1.9182 1.9182 3.4625 3.4625 4.2202 4.2202 8.2477 8.2477 8.4504 8.4504 10.4685 10.4685 13.3463 13.3463 k = 0.4228 0.2441 0.4563 ( 585 PWs) bands (ev): -6.7068 -6.7068 -2.5009 -2.5009 1.7923 1.7923 3.4096 3.4096 4.1414 4.1414 8.3520 8.3520 8.5648 8.5648 10.6473 10.6473 13.1979 13.1979 k = 0.4191 0.2420 0.4683 ( 585 PWs) bands (ev): -6.6938 -6.6938 -2.4609 -2.4609 1.6711 1.6711 3.3579 3.3579 4.0653 4.0653 8.4548 8.4548 8.6780 8.6780 10.8190 10.8190 13.0517 13.0517 k = 0.4154 0.2399 0.4803 ( 589 PWs) bands (ev): -6.6811 -6.6811 -2.4202 -2.4202 1.5551 1.5551 3.3074 3.3074 3.9918 3.9918 8.5560 8.5560 8.7893 8.7893 10.9833 10.9833 12.9070 12.9070 k = 0.4118 0.2377 0.4923 ( 587 PWs) bands (ev): -6.6687 -6.6687 -2.3788 -2.3788 1.4446 1.4446 3.2585 3.2585 3.9210 3.9210 8.6556 8.6556 8.8983 8.8983 11.1394 11.1394 12.7665 12.7665 k = 0.4081 0.2356 0.5043 ( 587 PWs) bands (ev): -6.6569 -6.6569 -2.3372 -2.3372 1.3401 1.3401 3.2112 3.2112 3.8527 3.8527 8.7535 8.7535 9.0045 9.0045 11.2866 11.2866 12.6292 12.6292 k = 0.4044 0.2335 0.5163 ( 591 PWs) bands (ev): -6.6456 -6.6456 -2.2954 -2.2954 1.2421 1.2421 3.1655 3.1655 3.7870 3.7870 8.8494 8.8494 9.1074 9.1074 11.4239 11.4239 12.4953 12.4953 k = 0.4007 0.2314 0.5283 ( 591 PWs) bands (ev): -6.6351 -6.6351 -2.2538 -2.2538 1.1510 1.1510 3.1216 3.1216 3.7239 3.7239 8.9432 8.9432 9.2066 9.2066 11.5505 11.5505 12.3654 12.3654 k = 0.3971 0.2292 0.5403 ( 591 PWs) bands (ev): -6.6254 -6.6254 -2.2126 -2.2126 1.0673 1.0673 3.0794 3.0794 3.6634 3.6634 9.0347 9.0347 9.3019 9.3019 11.6655 11.6655 12.2399 12.2399 k = 0.3934 0.2271 0.5523 ( 595 PWs) bands (ev): -6.6167 -6.6167 -2.1721 -2.1721 0.9914 0.9914 3.0390 3.0390 3.6053 3.6053 9.1237 9.1237 9.3929 9.3929 11.7674 11.7674 12.1187 12.1187 k = 0.3897 0.2250 0.5643 ( 594 PWs) bands (ev): -6.6092 -6.6092 -2.1327 -2.1327 0.9237 0.9237 3.0006 3.0006 3.5498 3.5498 9.2105 9.2105 9.4796 9.4796 11.8508 11.8508 12.0095 12.0095 k = 0.3860 0.2229 0.5764 ( 592 PWs) bands (ev): -6.6030 -6.6030 -2.0945 -2.0945 0.8648 0.8648 2.9640 2.9640 3.4967 3.4967 9.2938 9.2938 9.5614 9.5614 11.8565 11.8565 11.9697 11.9697 k = 0.3824 0.2208 0.5884 ( 592 PWs) bands (ev): -6.5981 -6.5981 -2.0579 -2.0579 0.8151 0.8151 2.9295 2.9295 3.4461 3.4461 9.3740 9.3740 9.6384 9.6384 11.7631 11.7631 12.0203 12.0203 k = 0.3787 0.2186 0.6004 ( 592 PWs) bands (ev): -6.5948 -6.5948 -2.0230 -2.0230 0.7749 0.7749 2.8969 2.8969 3.3980 3.3980 9.4508 9.4508 9.7106 9.7106 11.6623 11.6623 12.0698 12.0698 k = 0.3750 0.2165 0.6124 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.6250-0.0722 0.4082 ( 594 PWs) bands (ev): -6.5932 -6.5932 -1.9902 -1.9902 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5237 9.5237 9.7779 9.7779 11.5647 11.5647 12.1076 12.1076 k = 0.6188-0.0830 0.4082 ( 592 PWs) bands (ev): -6.5925 -6.5925 -1.9349 -1.9349 0.7022 0.7022 2.8172 2.8172 3.2777 3.2777 9.6423 9.6423 9.8867 9.8867 11.4103 11.4103 12.1606 12.1606 k = 0.6125-0.0938 0.4082 ( 592 PWs) bands (ev): -6.5929 -6.5929 -1.8775 -1.8775 0.6620 0.6620 2.7701 2.7701 3.2051 3.2051 9.7541 9.7541 9.9912 9.9912 11.2716 11.2716 12.2124 12.2124 k = 0.6062-0.1046 0.4082 ( 592 PWs) bands (ev): -6.5942 -6.5942 -1.8184 -1.8184 0.6237 0.6237 2.7250 2.7250 3.1345 3.1345 9.8534 9.8534 10.0919 10.0919 11.1546 11.1546 12.2627 12.2627 k = 0.6000-0.1155 0.4082 ( 600 PWs) bands (ev): -6.5964 -6.5964 -1.7581 -1.7581 0.5875 0.5875 2.6819 2.6819 3.0662 3.0662 9.9304 9.9304 10.1908 10.1908 11.0661 11.0661 12.3111 12.3111 k = 0.5938-0.1263 0.4082 ( 594 PWs) bands (ev): -6.5991 -6.5991 -1.6970 -1.6970 0.5535 0.5535 2.6408 2.6408 3.0004 3.0004 9.9742 9.9742 10.2923 10.2923 11.0134 11.0134 12.3575 12.3575 k = 0.5875-0.1371 0.4082 ( 598 PWs) bands (ev): -6.6025 -6.6025 -1.6357 -1.6357 0.5215 0.5215 2.6016 2.6016 2.9371 2.9371 9.9785 9.9785 10.3977 10.3977 10.9995 10.9995 12.4016 12.4016 k = 0.5813-0.1479 0.4082 ( 598 PWs) bands (ev): -6.6061 -6.6061 -1.5748 -1.5748 0.4917 0.4917 2.5644 2.5644 2.8769 2.8769 9.9480 9.9480 10.5058 10.5058 11.0207 11.0207 12.4434 12.4434 k = 0.5750-0.1588 0.4082 ( 598 PWs) bands (ev): -6.6101 -6.6101 -1.5147 -1.5147 0.4640 0.4640 2.5292 2.5292 2.8198 2.8198 9.8933 9.8933 10.6140 10.6140 11.0678 11.0678 12.4827 12.4827 k = 0.5687-0.1696 0.4082 ( 602 PWs) bands (ev): -6.6141 -6.6141 -1.4562 -1.4562 0.4384 0.4384 2.4957 2.4957 2.7663 2.7663 9.8250 9.8250 10.7200 10.7200 11.1311 11.1311 12.5194 12.5194 k = 0.5625-0.1804 0.4082 ( 602 PWs) bands (ev): -6.6182 -6.6182 -1.3998 -1.3998 0.4150 0.4150 2.4640 2.4640 2.7167 2.7167 9.7514 9.7514 10.8220 10.8220 11.2032 11.2032 12.5533 12.5533 k = 0.5563-0.1912 0.4082 ( 604 PWs) bands (ev): -6.6222 -6.6222 -1.3461 -1.3461 0.3938 0.3938 2.4341 2.4341 2.6714 2.6714 9.6766 9.6766 10.9185 10.9185 11.2789 11.2789 12.5843 12.5843 k = 0.5500-0.2021 0.4082 ( 600 PWs) bands (ev): -6.6260 -6.6260 -1.2957 -1.2957 0.3748 0.3748 2.4060 2.4060 2.6307 2.6307 9.6063 9.6063 11.0082 11.0082 11.3548 11.3548 12.6125 12.6125 k = 0.5437-0.2129 0.4082 ( 600 PWs) bands (ev): -6.6295 -6.6295 -1.2493 -1.2493 0.3580 0.3580 2.3797 2.3797 2.5949 2.5949 9.5410 9.5410 11.0899 11.0899 11.4280 11.4280 12.6375 12.6375 k = 0.5375-0.2237 0.4082 ( 600 PWs) bands (ev): -6.6327 -6.6327 -1.2076 -1.2076 0.3435 0.3435 2.3557 2.3557 2.5641 2.5641 9.4825 9.4825 11.1627 11.1627 11.4964 11.4964 12.6593 12.6593 k = 0.5312-0.2345 0.4082 ( 600 PWs) bands (ev): -6.6356 -6.6356 -1.1711 -1.1711 0.3311 0.3311 2.3342 2.3342 2.5383 2.5383 9.4318 9.4318 11.2256 11.2256 11.5580 11.5580 12.6779 12.6779 k = 0.5250-0.2454 0.4082 ( 592 PWs) bands (ev): -6.6379 -6.6379 -1.1403 -1.1403 0.3210 0.3210 2.3157 2.3157 2.5176 2.5176 9.3896 9.3896 11.2783 11.2783 11.6114 11.6114 12.6933 12.6933 k = 0.5188-0.2562 0.4082 ( 592 PWs) bands (ev): -6.6398 -6.6398 -1.1158 -1.1158 0.3132 0.3132 2.3006 2.3006 2.5017 2.5017 9.3563 9.3563 11.3196 11.3196 11.6546 11.6546 12.7052 12.7052 k = 0.5125-0.2670 0.4082 ( 588 PWs) bands (ev): -6.6411 -6.6411 -1.0980 -1.0980 0.3075 0.3075 2.2895 2.2895 2.4905 2.4905 9.3323 9.3323 11.3496 11.3496 11.6865 11.6865 12.7138 12.7138 k = 0.5062-0.2778 0.4082 ( 588 PWs) bands (ev): -6.6420 -6.6420 -1.0872 -1.0872 0.3042 0.3042 2.2827 2.2827 2.4838 2.4838 9.3178 9.3178 11.3676 11.3676 11.7060 11.7060 12.7190 12.7190 k = 0.5000-0.2887 0.4082 ( 588 PWs) bands (ev): -6.6423 -6.6423 -1.0835 -1.0835 0.3030 0.3030 2.2804 2.2804 2.4816 2.4816 9.3130 9.3130 11.3736 11.3736 11.7126 11.7126 12.7207 12.7207 Writing output data file GeSe.save init_run : 0.03s CPU 0.14s WALL ( 1 calls) electrons : 18.46s CPU 19.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.45s CPU 19.38s 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 : 0.00s CPU 0.01s WALL ( 367 calls) cegterg : 17.04s CPU 17.43s WALL ( 383 calls) Called by sum_band: Called by *egterg: h_psi : 6.27s CPU 6.65s WALL ( 5517 calls) s_psi : 0.10s CPU 0.10s WALL ( 5517 calls) g_psi : 0.01s CPU 0.01s WALL ( 4767 calls) cdiaghg : 10.14s CPU 10.25s WALL ( 5134 calls) cegterg:over : 0.51s CPU 0.53s WALL ( 4767 calls) cegterg:upda : 0.40s CPU 0.39s WALL ( 4767 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 1020 calls) cdiaghg:chol : 0.53s CPU 0.56s WALL ( 5134 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 5134 calls) cdiaghg:para : 0.79s CPU 0.76s WALL ( 10268 calls) Called by h_psi: h_psi:vloc : 5.91s CPU 6.25s WALL ( 5517 calls) h_psi:vnl : 0.34s CPU 0.39s WALL ( 5517 calls) add_vuspsi : 0.13s CPU 0.13s WALL ( 5517 calls) General routines calbec : 0.21s CPU 0.24s WALL ( 5517 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 5.64s CPU 5.94s WALL ( 220336 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.03s CPU 0.33s WALL ( 734 calls) Parallel routines fft_scatter : 3.42s CPU 3.69s WALL ( 220359 calls) PWSCF : 22.83s CPU 31.85s WALL This run was terminated on: 18:53:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=