Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:46:35 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: ./KH.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 20 5 674 360 56 Max 31 21 6 678 376 61 Sum 1111 745 211 24357 13323 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.6166 a.u. unit-cell volume = 312.4360 (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 = 46.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.616557 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 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= 368 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0027174 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0027174 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0027174 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0027174 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0027174 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0027174 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0027174 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0027174 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0027174 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0027174 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0027174 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0027174 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0027174 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0027174 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0027174 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0027174 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027174 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0027174 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0027174 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0027174 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0027174 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0027174 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0027174 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0027174 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0027174 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0027174 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0027174 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0027174 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0027174 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0027174 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0027174 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0027174 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0027174 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0027174 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0027174 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0027174 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0027174 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0027174 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0027174 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0027174 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0027174 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0027174 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0027174 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0027174 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027174 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027174 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027174 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027174 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027174 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027174 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027174 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027174 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027174 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027174 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027174 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027174 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027174 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027174 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027174 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027174 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027174 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027174 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027174 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027174 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027174 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027174 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027174 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027174 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027174 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027174 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027174 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027174 k( 87) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027174 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027174 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027174 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027174 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027174 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027174 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027174 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027174 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027174 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027174 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027174 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027174 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027174 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027174 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027174 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027174 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027174 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027174 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027174 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027174 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027174 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027174 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027174 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027174 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027174 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027174 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027174 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027174 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027174 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027174 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027174 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027174 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027174 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027174 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027174 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027174 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027174 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027174 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027174 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027174 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027174 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027174 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027174 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027174 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027174 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027174 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027174 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027174 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027174 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027174 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027174 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027174 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027174 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027174 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027174 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027174 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027174 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027174 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027174 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027174 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027174 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027174 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027174 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027174 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027174 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027174 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027174 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027174 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027174 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027174 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027174 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027174 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027174 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027174 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027174 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027174 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027174 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027174 k( 170) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027174 k( 171) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027174 k( 172) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027174 k( 173) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027174 k( 174) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027174 k( 175) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027174 k( 176) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027174 k( 177) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027174 k( 178) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027174 k( 179) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027174 k( 180) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027174 k( 181) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027174 k( 182) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027174 k( 183) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027174 k( 184) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027174 k( 185) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027174 k( 186) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027174 k( 187) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027174 k( 188) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027174 k( 189) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027174 k( 190) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027174 k( 191) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027174 k( 192) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027174 k( 193) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027174 k( 194) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027174 k( 195) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027174 k( 196) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027174 k( 197) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027174 k( 198) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027174 k( 199) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027174 k( 200) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027174 k( 201) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027174 k( 202) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027174 k( 203) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027174 k( 204) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027174 k( 205) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027174 k( 206) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027174 k( 207) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027174 k( 208) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027174 k( 209) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027174 k( 210) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027174 k( 211) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027174 k( 212) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027174 k( 213) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027174 k( 214) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027174 k( 215) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027174 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 218) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027174 k( 219) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027174 k( 220) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027174 k( 221) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027174 k( 222) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027174 k( 223) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027174 k( 224) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027174 k( 225) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027174 k( 226) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027174 k( 227) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027174 k( 228) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027174 k( 229) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027174 k( 230) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027174 k( 231) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027174 k( 232) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027174 k( 233) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027174 k( 234) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027174 k( 235) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027174 k( 236) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027174 k( 237) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027174 k( 238) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027174 k( 239) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027174 k( 240) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027174 k( 241) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027174 k( 242) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027174 k( 243) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027174 k( 244) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027174 k( 245) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027174 k( 246) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027174 k( 247) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027174 k( 248) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027174 k( 249) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027174 k( 250) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027174 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 252) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 253) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027174 k( 254) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027174 k( 255) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027174 k( 256) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027174 k( 257) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027174 k( 258) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027174 k( 259) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027174 k( 260) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027174 k( 261) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027174 k( 262) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027174 k( 263) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027174 k( 264) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027174 k( 265) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027174 k( 266) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027174 k( 267) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027174 k( 268) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027174 k( 269) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027174 k( 270) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027174 k( 271) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027174 k( 272) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027174 k( 273) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027174 k( 274) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027174 k( 275) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027174 k( 276) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027174 k( 277) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027174 k( 278) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027174 k( 279) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027174 k( 280) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027174 k( 281) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027174 k( 282) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027174 k( 283) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027174 k( 284) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027174 k( 285) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027174 k( 286) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027174 k( 287) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027174 k( 288) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027174 k( 289) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027174 k( 290) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027174 k( 291) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027174 k( 292) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027174 k( 293) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027174 k( 294) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027174 k( 295) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027174 k( 296) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027174 k( 297) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027174 k( 298) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027174 k( 299) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027174 k( 300) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027174 k( 301) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027174 k( 302) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027174 k( 303) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027174 k( 304) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027174 k( 305) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027174 k( 306) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027174 k( 307) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027174 k( 308) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027174 k( 309) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027174 k( 310) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027174 k( 311) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027174 k( 312) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 313) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 314) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027174 k( 315) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027174 k( 316) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027174 k( 317) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027174 k( 318) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027174 k( 319) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027174 k( 320) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027174 k( 321) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027174 k( 322) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027174 k( 323) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027174 k( 324) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027174 k( 325) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027174 k( 326) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027174 k( 327) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027174 k( 328) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027174 k( 329) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027174 k( 330) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027174 k( 331) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027174 k( 332) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027174 k( 333) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027174 k( 334) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027174 k( 335) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027174 k( 336) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027174 k( 337) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027174 k( 338) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027174 k( 339) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027174 k( 340) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027174 k( 341) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027174 k( 342) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027174 k( 343) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027174 k( 344) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027174 k( 345) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027174 k( 346) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027174 k( 347) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 348) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 349) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027174 k( 350) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027174 k( 351) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027174 k( 352) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027174 k( 353) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027174 k( 354) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027174 k( 355) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027174 k( 356) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027174 k( 357) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027174 k( 358) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027174 k( 359) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027174 k( 360) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027174 k( 361) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027174 k( 362) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027174 k( 363) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027174 k( 364) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027174 k( 365) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027174 k( 366) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027174 k( 367) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027174 k( 368) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 0.0000000 0.0089286), wk = 0.0027174 k( 3) = ( 0.0178571 0.0000000 0.0178571), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0027174 k( 5) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0027174 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0027174 k( 9) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0000000 0.1160714), wk = 0.0027174 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0027174 k( 16) = ( 0.1339286 0.0000000 0.1339286), wk = 0.0027174 k( 17) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0027174 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0027174 k( 22) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0027174 k( 23) = ( 0.1964286 -0.0000000 0.1964286), wk = 0.0027174 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0027174 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0027174 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0027174 k( 27) = ( 0.2321429 -0.0000000 0.2321429), wk = 0.0027174 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0027174 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027174 k( 30) = ( 0.2589286 0.0000000 0.2589286), wk = 0.0027174 k( 31) = ( 0.2678571 0.0000000 0.2678571), wk = 0.0027174 k( 32) = ( 0.2767857 0.0000000 0.2767857), wk = 0.0027174 k( 33) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0027174 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0027174 k( 35) = ( 0.3035714 0.0000000 0.3035714), wk = 0.0027174 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0027174 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0027174 k( 38) = ( 0.3303571 0.0000000 0.3303571), wk = 0.0027174 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0027174 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0027174 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0027174 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0027174 k( 43) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0027174 k( 44) = ( 0.3839286 -0.0000000 0.3839286), wk = 0.0027174 k( 45) = ( 0.3928571 -0.0000000 0.3928571), wk = 0.0027174 k( 46) = ( 0.4017857 -0.0000000 0.4017857), wk = 0.0027174 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0027174 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0027174 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0027174 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0027174 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0027174 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0027174 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0027174 k( 54) = ( 0.4732143 0.0000000 0.4732143), wk = 0.0027174 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0027174 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0027174 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027174 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027174 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027174 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027174 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027174 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027174 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027174 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027174 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027174 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027174 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027174 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027174 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027174 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027174 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027174 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027174 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027174 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027174 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027174 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027174 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027174 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027174 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027174 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027174 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027174 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027174 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027174 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027174 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027174 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027174 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027174 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027174 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027174 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027174 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027174 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027174 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027174 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027174 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027174 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027174 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027174 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027174 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027174 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027174 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027174 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027174 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027174 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027174 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027174 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027174 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027174 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027174 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027174 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027174 k( 115) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0027174 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027174 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027174 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027174 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027174 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027174 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027174 k( 122) = ( 0.2860169 0.2860170 0.5720339), wk = 0.0027174 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027174 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027174 k( 125) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0027174 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027174 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027174 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027174 k( 129) = ( 0.2415254 0.2415254 0.4830509), wk = 0.0027174 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027174 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027174 k( 132) = ( 0.2224576 0.2224576 0.4449152), wk = 0.0027174 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027174 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027174 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027174 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027174 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027174 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027174 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027174 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027174 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027174 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027174 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027174 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027174 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027174 k( 146) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0027174 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027174 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027174 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027174 k( 150) = ( 0.1080509 0.1080509 0.2161017), wk = 0.0027174 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027174 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027174 k( 153) = ( 0.0889830 0.0889831 0.1779661), wk = 0.0027174 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027174 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027174 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027174 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027174 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027174 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027174 k( 160) = ( 0.0444915 0.0444915 0.0889830), wk = 0.0027174 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027174 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027174 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027174 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027174 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027174 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027174 k( 170) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027174 k( 171) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027174 k( 172) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027174 k( 173) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027174 k( 174) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027174 k( 175) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027174 k( 176) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027174 k( 177) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027174 k( 178) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027174 k( 179) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027174 k( 180) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027174 k( 181) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027174 k( 182) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027174 k( 183) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027174 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027174 k( 185) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027174 k( 186) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027174 k( 187) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027174 k( 188) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027174 k( 189) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027174 k( 190) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027174 k( 191) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027174 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027174 k( 193) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027174 k( 194) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027174 k( 195) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027174 k( 196) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027174 k( 197) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027174 k( 198) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027174 k( 199) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027174 k( 200) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027174 k( 201) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027174 k( 202) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027174 k( 203) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027174 k( 204) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027174 k( 205) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027174 k( 206) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027174 k( 207) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027174 k( 208) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027174 k( 209) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027174 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027174 k( 211) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027174 k( 212) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027174 k( 213) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027174 k( 214) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027174 k( 215) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027174 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 218) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027174 k( 219) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027174 k( 220) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027174 k( 221) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027174 k( 222) = ( 0.5183823 0.4632353 0.5183824), wk = 0.0027174 k( 223) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027174 k( 224) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027174 k( 225) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027174 k( 226) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027174 k( 227) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027174 k( 228) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027174 k( 229) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027174 k( 230) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027174 k( 231) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027174 k( 232) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027174 k( 233) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027174 k( 234) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027174 k( 235) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027174 k( 236) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027174 k( 237) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027174 k( 238) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027174 k( 239) = ( 0.5808823 0.3382353 0.5808824), wk = 0.0027174 k( 240) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027174 k( 241) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027174 k( 242) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027174 k( 243) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027174 k( 244) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027174 k( 245) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027174 k( 246) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027174 k( 247) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027174 k( 248) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027174 k( 249) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027174 k( 250) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027174 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 252) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 253) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027174 k( 254) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027174 k( 255) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027174 k( 256) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027174 k( 257) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027174 k( 258) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027174 k( 259) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027174 k( 260) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027174 k( 261) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027174 k( 262) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027174 k( 263) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027174 k( 264) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027174 k( 265) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027174 k( 266) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027174 k( 267) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027174 k( 268) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027174 k( 269) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027174 k( 270) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027174 k( 271) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027174 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 273) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 274) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027174 k( 275) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027174 k( 276) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027174 k( 277) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027174 k( 278) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027174 k( 279) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027174 k( 280) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027174 k( 281) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027174 k( 282) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027174 k( 283) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027174 k( 284) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027174 k( 285) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027174 k( 286) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027174 k( 287) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027174 k( 288) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027174 k( 289) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027174 k( 290) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027174 k( 291) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027174 k( 292) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027174 k( 293) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027174 k( 294) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027174 k( 295) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027174 k( 296) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027174 k( 297) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027174 k( 298) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027174 k( 299) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027174 k( 300) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027174 k( 301) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027174 k( 302) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027174 k( 303) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027174 k( 304) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027174 k( 305) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027174 k( 306) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027174 k( 307) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027174 k( 308) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027174 k( 309) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027174 k( 310) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027174 k( 311) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027174 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 314) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027174 k( 315) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027174 k( 316) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027174 k( 317) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027174 k( 318) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027174 k( 319) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027174 k( 320) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027174 k( 321) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027174 k( 322) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027174 k( 323) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027174 k( 324) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027174 k( 325) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027174 k( 326) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027174 k( 327) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027174 k( 328) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027174 k( 329) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027174 k( 330) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027174 k( 331) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027174 k( 332) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027174 k( 333) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027174 k( 334) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027174 k( 335) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027174 k( 336) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027174 k( 337) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027174 k( 338) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027174 k( 339) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027174 k( 340) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027174 k( 341) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027174 k( 342) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027174 k( 343) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027174 k( 344) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027174 k( 345) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027174 k( 346) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027174 k( 347) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 348) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 349) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027174 k( 350) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027174 k( 351) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027174 k( 352) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027174 k( 353) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027174 k( 354) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027174 k( 355) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027174 k( 356) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027174 k( 357) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027174 k( 358) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027174 k( 359) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027174 k( 360) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027174 k( 361) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027174 k( 362) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027174 k( 363) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027174 k( 364) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027174 k( 365) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027174 k( 366) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027174 k( 367) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027174 k( 368) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027174 Dense grid: 24357 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 102, 18) NL pseudopotentials 0.03 Mb ( 51, 36) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 677) G-vector shells 0.00 Mb ( 231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 102, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./KH.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.4 secs Computing kpt #: 14 total cpu time spent up to now is 2.5 secs Computing kpt #: 15 total cpu time spent up to now is 2.6 secs Computing kpt #: 16 total cpu time spent up to now is 2.7 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 3.0 secs Computing kpt #: 21 total cpu time spent up to now is 3.1 secs Computing kpt #: 22 total cpu time spent up to now is 3.2 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.3 secs Computing kpt #: 25 total cpu time spent up to now is 3.4 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.7 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.1 secs Computing kpt #: 34 total cpu time spent up to now is 4.2 secs Computing kpt #: 35 total cpu time spent up to now is 4.2 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.4 secs Computing kpt #: 38 total cpu time spent up to now is 4.5 secs Computing kpt #: 39 total cpu time spent up to now is 4.6 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.8 secs Computing kpt #: 42 total cpu time spent up to now is 4.9 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.0 secs Computing kpt #: 45 total cpu time spent up to now is 5.1 secs Computing kpt #: 46 total cpu time spent up to now is 5.2 secs Computing kpt #: 47 total cpu time spent up to now is 5.3 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.5 secs Computing kpt #: 50 total cpu time spent up to now is 5.6 secs Computing kpt #: 51 total cpu time spent up to now is 5.7 secs Computing kpt #: 52 total cpu time spent up to now is 5.7 secs Computing kpt #: 53 total cpu time spent up to now is 5.8 secs Computing kpt #: 54 total cpu time spent up to now is 5.9 secs Computing kpt #: 55 total cpu time spent up to now is 6.0 secs Computing kpt #: 56 total cpu time spent up to now is 6.1 secs Computing kpt #: 57 total cpu time spent up to now is 6.2 secs Computing kpt #: 58 total cpu time spent up to now is 6.3 secs Computing kpt #: 59 total cpu time spent up to now is 6.4 secs Computing kpt #: 60 total cpu time spent up to now is 6.5 secs Computing kpt #: 61 total cpu time spent up to now is 6.6 secs Computing kpt #: 62 total cpu time spent up to now is 6.6 secs Computing kpt #: 63 total cpu time spent up to now is 6.7 secs Computing kpt #: 64 total cpu time spent up to now is 6.8 secs Computing kpt #: 65 total cpu time spent up to now is 6.9 secs Computing kpt #: 66 total cpu time spent up to now is 7.0 secs Computing kpt #: 67 total cpu time spent up to now is 7.1 secs Computing kpt #: 68 total cpu time spent up to now is 7.2 secs Computing kpt #: 69 total cpu time spent up to now is 7.3 secs Computing kpt #: 70 total cpu time spent up to now is 7.4 secs Computing kpt #: 71 total cpu time spent up to now is 7.5 secs Computing kpt #: 72 total cpu time spent up to now is 7.6 secs Computing kpt #: 73 total cpu time spent up to now is 7.7 secs Computing kpt #: 74 total cpu time spent up to now is 7.8 secs Computing kpt #: 75 total cpu time spent up to now is 7.9 secs Computing kpt #: 76 total cpu time spent up to now is 8.1 secs Computing kpt #: 77 total cpu time spent up to now is 8.2 secs Computing kpt #: 78 total cpu time spent up to now is 8.3 secs Computing kpt #: 79 total cpu time spent up to now is 8.4 secs Computing kpt #: 80 total cpu time spent up to now is 8.6 secs Computing kpt #: 81 total cpu time spent up to now is 8.7 secs Computing kpt #: 82 total cpu time spent up to now is 8.8 secs Computing kpt #: 83 total cpu time spent up to now is 9.0 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.3 secs Computing kpt #: 86 total cpu time spent up to now is 9.5 secs Computing kpt #: 87 total cpu time spent up to now is 9.7 secs Computing kpt #: 88 total cpu time spent up to now is 9.8 secs Computing kpt #: 89 total cpu time spent up to now is 9.9 secs Computing kpt #: 90 total cpu time spent up to now is 10.0 secs Computing kpt #: 91 total cpu time spent up to now is 10.2 secs Computing kpt #: 92 total cpu time spent up to now is 10.3 secs Computing kpt #: 93 total cpu time spent up to now is 10.4 secs Computing kpt #: 94 total cpu time spent up to now is 10.5 secs Computing kpt #: 95 total cpu time spent up to now is 10.6 secs Computing kpt #: 96 total cpu time spent up to now is 10.7 secs Computing kpt #: 97 total cpu time spent up to now is 10.7 secs Computing kpt #: 98 total cpu time spent up to now is 10.8 secs Computing kpt #: 99 total cpu time spent up to now is 10.9 secs Computing kpt #: 100 total cpu time spent up to now is 11.0 secs Computing kpt #: 101 total cpu time spent up to now is 11.1 secs Computing kpt #: 102 total cpu time spent up to now is 11.2 secs Computing kpt #: 103 total cpu time spent up to now is 11.3 secs Computing kpt #: 104 total cpu time spent up to now is 11.3 secs Computing kpt #: 105 total cpu time spent up to now is 11.4 secs Computing kpt #: 106 total cpu time spent up to now is 11.5 secs Computing kpt #: 107 total cpu time spent up to now is 11.6 secs Computing kpt #: 108 total cpu time spent up to now is 11.6 secs Computing kpt #: 109 total cpu time spent up to now is 11.7 secs Computing kpt #: 110 total cpu time spent up to now is 11.8 secs Computing kpt #: 111 total cpu time spent up to now is 11.9 secs Computing kpt #: 112 total cpu time spent up to now is 12.0 secs Computing kpt #: 113 total cpu time spent up to now is 12.0 secs Computing kpt #: 114 total cpu time spent up to now is 12.1 secs Computing kpt #: 115 total cpu time spent up to now is 12.2 secs Computing kpt #: 116 total cpu time spent up to now is 12.3 secs Computing kpt #: 117 total cpu time spent up to now is 12.4 secs Computing kpt #: 118 total cpu time spent up to now is 12.4 secs Computing kpt #: 119 total cpu time spent up to now is 12.5 secs Computing kpt #: 120 total cpu time spent up to now is 12.7 secs Computing kpt #: 121 total cpu time spent up to now is 12.8 secs Computing kpt #: 122 total cpu time spent up to now is 12.9 secs Computing kpt #: 123 total cpu time spent up to now is 13.0 secs Computing kpt #: 124 total cpu time spent up to now is 13.1 secs Computing kpt #: 125 total cpu time spent up to now is 13.2 secs Computing kpt #: 126 total cpu time spent up to now is 13.3 secs Computing kpt #: 127 total cpu time spent up to now is 13.4 secs Computing kpt #: 128 total cpu time spent up to now is 13.5 secs Computing kpt #: 129 total cpu time spent up to now is 13.6 secs Computing kpt #: 130 total cpu time spent up to now is 13.7 secs Computing kpt #: 131 total cpu time spent up to now is 13.7 secs Computing kpt #: 132 total cpu time spent up to now is 13.8 secs Computing kpt #: 133 total cpu time spent up to now is 13.9 secs Computing kpt #: 134 total cpu time spent up to now is 14.0 secs Computing kpt #: 135 total cpu time spent up to now is 14.1 secs Computing kpt #: 136 total cpu time spent up to now is 14.2 secs Computing kpt #: 137 total cpu time spent up to now is 14.3 secs Computing kpt #: 138 total cpu time spent up to now is 14.4 secs Computing kpt #: 139 total cpu time spent up to now is 14.5 secs Computing kpt #: 140 total cpu time spent up to now is 14.6 secs Computing kpt #: 141 total cpu time spent up to now is 14.7 secs Computing kpt #: 142 total cpu time spent up to now is 14.8 secs Computing kpt #: 143 total cpu time spent up to now is 14.9 secs Computing kpt #: 144 total cpu time spent up to now is 15.0 secs Computing kpt #: 145 total cpu time spent up to now is 15.0 secs Computing kpt #: 146 total cpu time spent up to now is 15.1 secs Computing kpt #: 147 total cpu time spent up to now is 15.2 secs Computing kpt #: 148 total cpu time spent up to now is 15.4 secs Computing kpt #: 149 total cpu time spent up to now is 15.5 secs Computing kpt #: 150 total cpu time spent up to now is 15.6 secs Computing kpt #: 151 total cpu time spent up to now is 15.7 secs Computing kpt #: 152 total cpu time spent up to now is 15.8 secs Computing kpt #: 153 total cpu time spent up to now is 15.9 secs Computing kpt #: 154 total cpu time spent up to now is 16.0 secs Computing kpt #: 155 total cpu time spent up to now is 16.1 secs Computing kpt #: 156 total cpu time spent up to now is 16.2 secs Computing kpt #: 157 total cpu time spent up to now is 16.3 secs Computing kpt #: 158 total cpu time spent up to now is 16.4 secs Computing kpt #: 159 total cpu time spent up to now is 16.4 secs Computing kpt #: 160 total cpu time spent up to now is 16.5 secs Computing kpt #: 161 total cpu time spent up to now is 16.6 secs Computing kpt #: 162 total cpu time spent up to now is 16.7 secs Computing kpt #: 163 total cpu time spent up to now is 16.8 secs Computing kpt #: 164 total cpu time spent up to now is 16.9 secs Computing kpt #: 165 total cpu time spent up to now is 16.9 secs Computing kpt #: 166 total cpu time spent up to now is 17.0 secs Computing kpt #: 167 total cpu time spent up to now is 17.1 secs Computing kpt #: 168 total cpu time spent up to now is 17.2 secs Computing kpt #: 169 total cpu time spent up to now is 17.3 secs Computing kpt #: 170 total cpu time spent up to now is 17.4 secs Computing kpt #: 171 total cpu time spent up to now is 17.4 secs Computing kpt #: 172 total cpu time spent up to now is 17.5 secs Computing kpt #: 173 total cpu time spent up to now is 17.6 secs Computing kpt #: 174 total cpu time spent up to now is 17.7 secs Computing kpt #: 175 total cpu time spent up to now is 17.8 secs Computing kpt #: 176 total cpu time spent up to now is 17.8 secs Computing kpt #: 177 total cpu time spent up to now is 17.9 secs Computing kpt #: 178 total cpu time spent up to now is 18.0 secs Computing kpt #: 179 total cpu time spent up to now is 18.1 secs Computing kpt #: 180 total cpu time spent up to now is 18.2 secs Computing kpt #: 181 total cpu time spent up to now is 18.3 secs Computing kpt #: 182 total cpu time spent up to now is 18.3 secs Computing kpt #: 183 total cpu time spent up to now is 18.4 secs Computing kpt #: 184 total cpu time spent up to now is 18.5 secs Computing kpt #: 185 total cpu time spent up to now is 18.6 secs Computing kpt #: 186 total cpu time spent up to now is 18.7 secs Computing kpt #: 187 total cpu time spent up to now is 18.7 secs Computing kpt #: 188 total cpu time spent up to now is 18.8 secs Computing kpt #: 189 total cpu time spent up to now is 18.9 secs Computing kpt #: 190 total cpu time spent up to now is 19.0 secs Computing kpt #: 191 total cpu time spent up to now is 19.1 secs Computing kpt #: 192 total cpu time spent up to now is 19.2 secs Computing kpt #: 193 total cpu time spent up to now is 19.2 secs Computing kpt #: 194 total cpu time spent up to now is 19.3 secs Computing kpt #: 195 total cpu time spent up to now is 19.4 secs Computing kpt #: 196 total cpu time spent up to now is 19.5 secs Computing kpt #: 197 total cpu time spent up to now is 19.5 secs Computing kpt #: 198 total cpu time spent up to now is 19.6 secs Computing kpt #: 199 total cpu time spent up to now is 19.7 secs Computing kpt #: 200 total cpu time spent up to now is 19.8 secs Computing kpt #: 201 total cpu time spent up to now is 19.9 secs Computing kpt #: 202 total cpu time spent up to now is 19.9 secs Computing kpt #: 203 total cpu time spent up to now is 20.0 secs Computing kpt #: 204 total cpu time spent up to now is 20.1 secs Computing kpt #: 205 total cpu time spent up to now is 20.2 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.5 secs Computing kpt #: 210 total cpu time spent up to now is 20.5 secs Computing kpt #: 211 total cpu time spent up to now is 20.6 secs Computing kpt #: 212 total cpu time spent up to now is 20.7 secs Computing kpt #: 213 total cpu time spent up to now is 20.8 secs Computing kpt #: 214 total cpu time spent up to now is 20.8 secs Computing kpt #: 215 total cpu time spent up to now is 20.9 secs Computing kpt #: 216 total cpu time spent up to now is 21.0 secs Computing kpt #: 217 total cpu time spent up to now is 21.1 secs Computing kpt #: 218 total cpu time spent up to now is 21.2 secs Computing kpt #: 219 total cpu time spent up to now is 21.2 secs Computing kpt #: 220 total cpu time spent up to now is 21.3 secs Computing kpt #: 221 total cpu time spent up to now is 21.4 secs Computing kpt #: 222 total cpu time spent up to now is 21.5 secs Computing kpt #: 223 total cpu time spent up to now is 21.5 secs Computing kpt #: 224 total cpu time spent up to now is 21.6 secs Computing kpt #: 225 total cpu time spent up to now is 21.7 secs Computing kpt #: 226 total cpu time spent up to now is 21.8 secs Computing kpt #: 227 total cpu time spent up to now is 21.9 secs Computing kpt #: 228 total cpu time spent up to now is 21.9 secs Computing kpt #: 229 total cpu time spent up to now is 22.0 secs Computing kpt #: 230 total cpu time spent up to now is 22.1 secs Computing kpt #: 231 total cpu time spent up to now is 22.2 secs Computing kpt #: 232 total cpu time spent up to now is 22.3 secs Computing kpt #: 233 total cpu time spent up to now is 22.3 secs Computing kpt #: 234 total cpu time spent up to now is 22.4 secs Computing kpt #: 235 total cpu time spent up to now is 22.5 secs Computing kpt #: 236 total cpu time spent up to now is 22.6 secs Computing kpt #: 237 total cpu time spent up to now is 22.7 secs Computing kpt #: 238 total cpu time spent up to now is 22.8 secs Computing kpt #: 239 total cpu time spent up to now is 22.8 secs Computing kpt #: 240 total cpu time spent up to now is 22.9 secs Computing kpt #: 241 total cpu time spent up to now is 23.0 secs Computing kpt #: 242 total cpu time spent up to now is 23.1 secs Computing kpt #: 243 total cpu time spent up to now is 23.1 secs Computing kpt #: 244 total cpu time spent up to now is 23.2 secs Computing kpt #: 245 total cpu time spent up to now is 23.3 secs Computing kpt #: 246 total cpu time spent up to now is 23.4 secs Computing kpt #: 247 total cpu time spent up to now is 23.5 secs Computing kpt #: 248 total cpu time spent up to now is 23.5 secs Computing kpt #: 249 total cpu time spent up to now is 23.6 secs Computing kpt #: 250 total cpu time spent up to now is 23.7 secs Computing kpt #: 251 total cpu time spent up to now is 23.8 secs Computing kpt #: 252 total cpu time spent up to now is 23.8 secs Computing kpt #: 253 total cpu time spent up to now is 23.9 secs Computing kpt #: 254 total cpu time spent up to now is 24.0 secs Computing kpt #: 255 total cpu time spent up to now is 24.1 secs Computing kpt #: 256 total cpu time spent up to now is 24.1 secs Computing kpt #: 257 total cpu time spent up to now is 24.2 secs Computing kpt #: 258 total cpu time spent up to now is 24.3 secs Computing kpt #: 259 total cpu time spent up to now is 24.4 secs Computing kpt #: 260 total cpu time spent up to now is 24.5 secs Computing kpt #: 261 total cpu time spent up to now is 24.6 secs Computing kpt #: 262 total cpu time spent up to now is 24.7 secs Computing kpt #: 263 total cpu time spent up to now is 24.8 secs Computing kpt #: 264 total cpu time spent up to now is 24.9 secs Computing kpt #: 265 total cpu time spent up to now is 25.0 secs Computing kpt #: 266 total cpu time spent up to now is 25.1 secs Computing kpt #: 267 total cpu time spent up to now is 25.2 secs Computing kpt #: 268 total cpu time spent up to now is 25.3 secs Computing kpt #: 269 total cpu time spent up to now is 25.5 secs Computing kpt #: 270 total cpu time spent up to now is 25.6 secs Computing kpt #: 271 total cpu time spent up to now is 25.7 secs Computing kpt #: 272 total cpu time spent up to now is 25.9 secs Computing kpt #: 273 total cpu time spent up to now is 26.1 secs Computing kpt #: 274 total cpu time spent up to now is 26.3 secs Computing kpt #: 275 total cpu time spent up to now is 26.4 secs Computing kpt #: 276 total cpu time spent up to now is 26.6 secs Computing kpt #: 277 total cpu time spent up to now is 26.7 secs Computing kpt #: 278 total cpu time spent up to now is 26.8 secs Computing kpt #: 279 total cpu time spent up to now is 27.0 secs Computing kpt #: 280 total cpu time spent up to now is 27.1 secs Computing kpt #: 281 total cpu time spent up to now is 27.2 secs Computing kpt #: 282 total cpu time spent up to now is 27.3 secs Computing kpt #: 283 total cpu time spent up to now is 27.4 secs Computing kpt #: 284 total cpu time spent up to now is 27.5 secs Computing kpt #: 285 total cpu time spent up to now is 27.6 secs Computing kpt #: 286 total cpu time spent up to now is 27.7 secs Computing kpt #: 287 total cpu time spent up to now is 27.8 secs Computing kpt #: 288 total cpu time spent up to now is 27.9 secs Computing kpt #: 289 total cpu time spent up to now is 28.0 secs Computing kpt #: 290 total cpu time spent up to now is 28.1 secs Computing kpt #: 291 total cpu time spent up to now is 28.2 secs Computing kpt #: 292 total cpu time spent up to now is 28.3 secs Computing kpt #: 293 total cpu time spent up to now is 28.4 secs Computing kpt #: 294 total cpu time spent up to now is 28.4 secs Computing kpt #: 295 total cpu time spent up to now is 28.5 secs Computing kpt #: 296 total cpu time spent up to now is 28.6 secs Computing kpt #: 297 total cpu time spent up to now is 28.7 secs Computing kpt #: 298 total cpu time spent up to now is 28.8 secs Computing kpt #: 299 total cpu time spent up to now is 28.9 secs Computing kpt #: 300 total cpu time spent up to now is 29.0 secs Computing kpt #: 301 total cpu time spent up to now is 29.0 secs Computing kpt #: 302 total cpu time spent up to now is 29.1 secs Computing kpt #: 303 total cpu time spent up to now is 29.2 secs Computing kpt #: 304 total cpu time spent up to now is 29.3 secs Computing kpt #: 305 total cpu time spent up to now is 29.4 secs Computing kpt #: 306 total cpu time spent up to now is 29.4 secs Computing kpt #: 307 total cpu time spent up to now is 29.5 secs Computing kpt #: 308 total cpu time spent up to now is 29.6 secs Computing kpt #: 309 total cpu time spent up to now is 29.7 secs Computing kpt #: 310 total cpu time spent up to now is 29.7 secs Computing kpt #: 311 total cpu time spent up to now is 29.8 secs Computing kpt #: 312 total cpu time spent up to now is 29.9 secs Computing kpt #: 313 total cpu time spent up to now is 30.0 secs Computing kpt #: 314 total cpu time spent up to now is 30.0 secs Computing kpt #: 315 total cpu time spent up to now is 30.1 secs Computing kpt #: 316 total cpu time spent up to now is 30.2 secs Computing kpt #: 317 total cpu time spent up to now is 30.3 secs Computing kpt #: 318 total cpu time spent up to now is 30.4 secs Computing kpt #: 319 total cpu time spent up to now is 30.4 secs Computing kpt #: 320 total cpu time spent up to now is 30.5 secs Computing kpt #: 321 total cpu time spent up to now is 30.6 secs Computing kpt #: 322 total cpu time spent up to now is 30.7 secs Computing kpt #: 323 total cpu time spent up to now is 30.8 secs Computing kpt #: 324 total cpu time spent up to now is 30.8 secs Computing kpt #: 325 total cpu time spent up to now is 30.9 secs Computing kpt #: 326 total cpu time spent up to now is 31.0 secs Computing kpt #: 327 total cpu time spent up to now is 31.1 secs Computing kpt #: 328 total cpu time spent up to now is 31.2 secs Computing kpt #: 329 total cpu time spent up to now is 31.2 secs Computing kpt #: 330 total cpu time spent up to now is 31.3 secs Computing kpt #: 331 total cpu time spent up to now is 31.4 secs Computing kpt #: 332 total cpu time spent up to now is 31.5 secs Computing kpt #: 333 total cpu time spent up to now is 31.6 secs Computing kpt #: 334 total cpu time spent up to now is 31.7 secs Computing kpt #: 335 total cpu time spent up to now is 31.7 secs Computing kpt #: 336 total cpu time spent up to now is 31.8 secs Computing kpt #: 337 total cpu time spent up to now is 31.9 secs Computing kpt #: 338 total cpu time spent up to now is 32.0 secs Computing kpt #: 339 total cpu time spent up to now is 32.1 secs Computing kpt #: 340 total cpu time spent up to now is 32.1 secs Computing kpt #: 341 total cpu time spent up to now is 32.2 secs Computing kpt #: 342 total cpu time spent up to now is 32.3 secs Computing kpt #: 343 total cpu time spent up to now is 32.4 secs Computing kpt #: 344 total cpu time spent up to now is 32.4 secs Computing kpt #: 345 total cpu time spent up to now is 32.5 secs Computing kpt #: 346 total cpu time spent up to now is 32.6 secs Computing kpt #: 347 total cpu time spent up to now is 32.7 secs Computing kpt #: 348 total cpu time spent up to now is 32.7 secs Computing kpt #: 349 total cpu time spent up to now is 32.8 secs Computing kpt #: 350 total cpu time spent up to now is 32.9 secs Computing kpt #: 351 total cpu time spent up to now is 33.0 secs Computing kpt #: 352 total cpu time spent up to now is 33.1 secs Computing kpt #: 353 total cpu time spent up to now is 33.1 secs Computing kpt #: 354 total cpu time spent up to now is 33.2 secs Computing kpt #: 355 total cpu time spent up to now is 33.3 secs Computing kpt #: 356 total cpu time spent up to now is 33.4 secs Computing kpt #: 357 total cpu time spent up to now is 33.5 secs Computing kpt #: 358 total cpu time spent up to now is 33.6 secs Computing kpt #: 359 total cpu time spent up to now is 33.7 secs Computing kpt #: 360 total cpu time spent up to now is 33.7 secs Computing kpt #: 361 total cpu time spent up to now is 33.8 secs Computing kpt #: 362 total cpu time spent up to now is 33.9 secs Computing kpt #: 363 total cpu time spent up to now is 34.0 secs Computing kpt #: 364 total cpu time spent up to now is 34.1 secs Computing kpt #: 365 total cpu time spent up to now is 34.2 secs Computing kpt #: 366 total cpu time spent up to now is 34.3 secs Computing kpt #: 367 total cpu time spent up to now is 34.4 secs Computing kpt #: 368 total cpu time spent up to now is 34.5 secs ethr = 1.00E-07, avg # of iterations = 19.1 total cpu time spent up to now is 34.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1249 -11.1249 -10.8548 -10.8548 -10.8548 -10.8548 -0.4274 -0.4274 9.1427 9.1427 9.1427 9.1427 9.1470 9.1470 9.2975 9.2975 k = 0.0089-0.0052 0.0073 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1250 -11.1250 -10.8550 -10.8550 -10.8549 -10.8549 -0.4259 -0.4259 9.1403 9.1403 9.1431 9.1431 9.1467 9.1467 9.2940 9.2940 k = 0.0179-0.0103 0.0146 ( 1639 PWs) bands (ev): -27.5865 -27.5865 -11.1254 -11.1254 -10.8556 -10.8556 -10.8551 -10.8551 -0.4215 -0.4215 9.1315 9.1315 9.1444 9.1444 9.1476 9.1476 9.2833 9.2833 k = 0.0268-0.0155 0.0219 ( 1647 PWs) bands (ev): -27.5864 -27.5864 -11.1261 -11.1261 -10.8567 -10.8567 -10.8556 -10.8556 -0.4142 -0.4142 9.1164 9.1164 9.1465 9.1465 9.1496 9.1496 9.2650 9.2650 k = 0.0357-0.0206 0.0292 ( 1659 PWs) bands (ev): -27.5862 -27.5862 -11.1272 -11.1272 -10.8582 -10.8582 -10.8562 -10.8562 -0.4039 -0.4039 9.0954 9.0954 9.1495 9.1495 9.1526 9.1526 9.2387 9.2387 k = 0.0446-0.0258 0.0365 ( 1659 PWs) bands (ev): -27.5859 -27.5859 -11.1284 -11.1284 -10.8600 -10.8600 -10.8570 -10.8570 -0.3908 -0.3908 9.0689 9.0689 9.1534 9.1534 9.1566 9.1566 9.2037 9.2037 k = 0.0536-0.0309 0.0437 ( 1659 PWs) bands (ev): -27.5856 -27.5856 -11.1299 -11.1299 -10.8622 -10.8622 -10.8579 -10.8579 -0.3749 -0.3749 9.0371 9.0371 9.1581 9.1581 9.1597 9.1597 9.1616 9.1616 k = 0.0625-0.0361 0.0510 ( 1659 PWs) bands (ev): -27.5852 -27.5852 -11.1317 -11.1317 -10.8648 -10.8648 -10.8589 -10.8589 -0.3562 -0.3562 9.0005 9.0005 9.1058 9.1058 9.1641 9.1641 9.1675 9.1675 k = 0.0714-0.0412 0.0583 ( 1659 PWs) bands (ev): -27.5847 -27.5847 -11.1337 -11.1337 -10.8678 -10.8678 -10.8602 -10.8602 -0.3349 -0.3349 8.9594 8.9594 9.0423 9.0423 9.1709 9.1709 9.1744 9.1744 k = 0.0804-0.0464 0.0656 ( 1655 PWs) bands (ev): -27.5842 -27.5842 -11.1360 -11.1360 -10.8710 -10.8710 -10.8615 -10.8615 -0.3109 -0.3109 8.9144 8.9144 8.9694 8.9694 9.1787 9.1787 9.1824 9.1824 k = 0.0893-0.0515 0.0729 ( 1659 PWs) bands (ev): -27.5836 -27.5836 -11.1386 -11.1386 -10.8746 -10.8746 -10.8630 -10.8630 -0.2844 -0.2844 8.8657 8.8657 8.8877 8.8877 9.1875 9.1875 9.1914 9.1914 k = 0.0982-0.0567 0.0802 ( 1651 PWs) bands (ev): -27.5830 -27.5830 -11.1413 -11.1413 -10.8785 -10.8785 -10.8647 -10.8647 -0.2555 -0.2555 8.7984 8.7984 8.8139 8.8139 9.1975 9.1975 9.2016 9.2016 k = 0.1071-0.0619 0.0875 ( 1651 PWs) bands (ev): -27.5823 -27.5823 -11.1444 -11.1444 -10.8826 -10.8826 -10.8665 -10.8665 -0.2243 -0.2243 8.7026 8.7026 8.7594 8.7594 9.2087 9.2087 9.2130 9.2130 k = 0.1161-0.0670 0.0948 ( 1639 PWs) bands (ev): -27.5815 -27.5815 -11.1476 -11.1476 -10.8870 -10.8870 -10.8684 -10.8684 -0.1908 -0.1908 8.6017 8.6017 8.7025 8.7025 9.2210 9.2210 9.2256 9.2256 k = 0.1250-0.0722 0.1021 ( 1647 PWs) bands (ev): -27.5808 -27.5808 -11.1512 -11.1512 -10.8917 -10.8917 -10.8705 -10.8705 -0.1554 -0.1554 8.4969 8.4969 8.6437 8.6437 9.2346 9.2346 9.2394 9.2394 k = 0.1339-0.0773 0.1094 ( 1647 PWs) bands (ev): -27.5799 -27.5799 -11.1549 -11.1549 -10.8965 -10.8965 -10.8727 -10.8727 -0.1180 -0.1180 8.3896 8.3896 8.5832 8.5832 9.2495 9.2495 9.2545 9.2545 k = 0.1429-0.0825 0.1166 ( 1655 PWs) bands (ev): -27.5791 -27.5791 -11.1588 -11.1588 -10.9015 -10.9015 -10.8750 -10.8750 -0.0789 -0.0789 8.2809 8.2809 8.5216 8.5216 9.2657 9.2657 9.2710 9.2710 k = 0.1518-0.0876 0.1239 ( 1647 PWs) bands (ev): -27.5782 -27.5782 -11.1629 -11.1629 -10.9067 -10.9067 -10.8773 -10.8773 -0.0382 -0.0382 8.1717 8.1717 8.4590 8.4590 9.2834 9.2834 9.2890 9.2890 k = 0.1607-0.0928 0.1312 ( 1647 PWs) bands (ev): -27.5772 -27.5772 -11.1672 -11.1672 -10.9120 -10.9120 -10.8798 -10.8798 0.0040 0.0040 8.0631 8.0631 8.3958 8.3958 9.3025 9.3025 9.3084 9.3084 k = 0.1696-0.0979 0.1385 ( 1647 PWs) bands (ev): -27.5763 -27.5763 -11.1717 -11.1717 -10.9174 -10.9174 -10.8824 -10.8824 0.0474 0.0474 7.9556 7.9556 8.3322 8.3322 9.3231 9.3231 9.3293 9.3293 k = 0.1786-0.1031 0.1458 ( 1647 PWs) bands (ev): -27.5753 -27.5753 -11.1763 -11.1763 -10.9229 -10.9229 -10.8850 -10.8850 0.0918 0.0918 7.8502 7.8502 8.2685 8.2685 9.3452 9.3452 9.3518 9.3518 k = 0.1875-0.1083 0.1531 ( 1648 PWs) bands (ev): -27.5742 -27.5742 -11.1811 -11.1811 -10.9284 -10.9284 -10.8878 -10.8878 0.1372 0.1372 7.7472 7.7472 8.2049 8.2049 9.3689 9.3689 9.3758 9.3758 k = 0.1964-0.1134 0.1604 ( 1640 PWs) bands (ev): -27.5731 -27.5731 -11.1860 -11.1860 -10.9340 -10.9340 -10.8905 -10.8905 0.1832 0.1832 7.6474 7.6474 8.1417 8.1417 9.3943 9.3943 9.4016 9.4016 k = 0.2054-0.1186 0.1677 ( 1632 PWs) bands (ev): -27.5720 -27.5720 -11.1910 -11.1910 -10.9395 -10.9395 -10.8933 -10.8933 0.2296 0.2296 7.5511 7.5511 8.0789 8.0789 9.4214 9.4214 9.4290 9.4290 k = 0.2143-0.1237 0.1750 ( 1640 PWs) bands (ev): -27.5710 -27.5710 -11.1961 -11.1961 -10.9451 -10.9451 -10.8962 -10.8962 0.2763 0.2763 7.4587 7.4587 8.0168 8.0168 9.4501 9.4501 9.4581 9.4581 k = 0.2232-0.1289 0.1823 ( 1636 PWs) bands (ev): -27.5699 -27.5699 -11.2013 -11.2013 -10.9507 -10.9507 -10.8992 -10.8992 0.3230 0.3230 7.3706 7.3706 7.9556 7.9556 9.4806 9.4806 9.4890 9.4890 k = 0.2321-0.1340 0.1895 ( 1636 PWs) bands (ev): -27.5687 -27.5687 -11.2065 -11.2065 -10.9562 -10.9562 -10.9021 -10.9021 0.3695 0.3695 7.2872 7.2872 7.8953 7.8953 9.5129 9.5129 9.5217 9.5217 k = 0.2411-0.1392 0.1968 ( 1636 PWs) bands (ev): -27.5676 -27.5676 -11.2118 -11.2118 -10.9616 -10.9616 -10.9051 -10.9051 0.4156 0.4156 7.2087 7.2087 7.8361 7.8361 9.5470 9.5470 9.5562 9.5562 k = 0.2500-0.1443 0.2041 ( 1636 PWs) bands (ev): -27.5665 -27.5665 -11.2171 -11.2171 -10.9670 -10.9670 -10.9081 -10.9081 0.4610 0.4610 7.1354 7.1354 7.7782 7.7782 9.5829 9.5829 9.5925 9.5925 k = 0.2589-0.1495 0.2114 ( 1636 PWs) bands (ev): -27.5654 -27.5654 -11.2224 -11.2224 -10.9723 -10.9723 -10.9110 -10.9110 0.5056 0.5056 7.0674 7.0674 7.7216 7.7216 9.6207 9.6207 9.6308 9.6308 k = 0.2679-0.1546 0.2187 ( 1636 PWs) bands (ev): -27.5643 -27.5643 -11.2277 -11.2277 -10.9774 -10.9774 -10.9140 -10.9140 0.5492 0.5492 7.0050 7.0050 7.6664 7.6664 9.6603 9.6603 9.6709 9.6709 k = 0.2768-0.1598 0.2260 ( 1644 PWs) bands (ev): -27.5632 -27.5632 -11.2330 -11.2330 -10.9825 -10.9825 -10.9169 -10.9169 0.5914 0.5914 6.9482 6.9482 7.6128 7.6128 9.7019 9.7019 9.7129 9.7129 k = 0.2857-0.1650 0.2333 ( 1652 PWs) bands (ev): -27.5621 -27.5621 -11.2382 -11.2382 -10.9875 -10.9875 -10.9199 -10.9199 0.6323 0.6323 6.8972 6.8972 7.5607 7.5607 9.7453 9.7453 9.7567 9.7567 k = 0.2946-0.1701 0.2406 ( 1652 PWs) bands (ev): -27.5610 -27.5610 -11.2434 -11.2434 -10.9923 -10.9923 -10.9228 -10.9228 0.6716 0.6716 6.8520 6.8520 7.5104 7.5104 9.7906 9.7906 9.8025 9.8025 k = 0.3036-0.1753 0.2479 ( 1652 PWs) bands (ev): -27.5599 -27.5599 -11.2484 -11.2484 -10.9969 -10.9969 -10.9256 -10.9256 0.7091 0.7091 6.8126 6.8126 7.4618 7.4618 9.8378 9.8378 9.8502 9.8502 k = 0.3125-0.1804 0.2552 ( 1652 PWs) bands (ev): -27.5589 -27.5589 -11.2533 -11.2533 -11.0014 -11.0014 -10.9284 -10.9284 0.7447 0.7447 6.7790 6.7790 7.4150 7.4150 9.8868 9.8868 9.8998 9.8998 k = 0.3214-0.1856 0.2624 ( 1644 PWs) bands (ev): -27.5578 -27.5578 -11.2581 -11.2581 -11.0057 -11.0057 -10.9310 -10.9310 0.7784 0.7784 6.7510 6.7510 7.3700 7.3700 9.9378 9.9378 9.9513 9.9513 k = 0.3304-0.1907 0.2697 ( 1644 PWs) bands (ev): -27.5568 -27.5568 -11.2628 -11.2628 -11.0099 -11.0099 -10.9337 -10.9337 0.8100 0.8100 6.7286 6.7286 7.3270 7.3270 9.9905 9.9905 10.0046 10.0046 k = 0.3393-0.1959 0.2770 ( 1644 PWs) bands (ev): -27.5559 -27.5559 -11.2673 -11.2673 -11.0138 -11.0138 -10.9362 -10.9362 0.8395 0.8395 6.7114 6.7114 7.2860 7.2860 10.0451 10.0451 10.0597 10.0597 k = 0.3482-0.2010 0.2843 ( 1640 PWs) bands (ev): -27.5549 -27.5549 -11.2717 -11.2717 -11.0176 -11.0176 -10.9387 -10.9387 0.8668 0.8668 6.6993 6.6993 7.2470 7.2470 10.1013 10.1013 10.1166 10.1166 k = 0.3571-0.2062 0.2916 ( 1640 PWs) bands (ev): -27.5540 -27.5540 -11.2759 -11.2759 -11.0212 -11.0212 -10.9411 -10.9411 0.8919 0.8919 6.6920 6.6920 7.2100 7.2100 10.1593 10.1593 10.1751 10.1751 k = 0.3661-0.2114 0.2989 ( 1660 PWs) bands (ev): -27.5532 -27.5532 -11.2799 -11.2799 -11.0247 -11.0247 -10.9434 -10.9434 0.9149 0.9149 6.6891 6.6891 7.1751 7.1751 10.2188 10.2188 10.2353 10.2353 k = 0.3750-0.2165 0.3062 ( 1652 PWs) bands (ev): -27.5524 -27.5524 -11.2836 -11.2836 -11.0278 -11.0278 -10.9455 -10.9455 0.9358 0.9358 6.6901 6.6901 7.1423 7.1423 10.2798 10.2798 10.2969 10.2969 k = 0.3839-0.2217 0.3135 ( 1652 PWs) bands (ev): -27.5516 -27.5516 -11.2872 -11.2872 -11.0308 -11.0308 -10.9476 -10.9476 0.9547 0.9547 6.6946 6.6946 7.1116 7.1116 10.3421 10.3421 10.3599 10.3599 k = 0.3929-0.2268 0.3208 ( 1652 PWs) bands (ev): -27.5509 -27.5509 -11.2905 -11.2905 -11.0336 -11.0336 -10.9495 -10.9495 0.9716 0.9716 6.7022 6.7022 7.0832 7.0832 10.4055 10.4055 10.4241 10.4241 k = 0.4018-0.2320 0.3281 ( 1652 PWs) bands (ev): -27.5502 -27.5502 -11.2936 -11.2936 -11.0362 -11.0362 -10.9513 -10.9513 0.9866 0.9866 6.7122 6.7122 7.0569 7.0569 10.4699 10.4699 10.4893 10.4893 k = 0.4107-0.2371 0.3353 ( 1652 PWs) bands (ev): -27.5496 -27.5496 -11.2965 -11.2965 -11.0386 -11.0386 -10.9529 -10.9529 0.9998 0.9998 6.7242 6.7242 7.0329 7.0329 10.5349 10.5349 10.5552 10.5552 k = 0.4196-0.2423 0.3426 ( 1644 PWs) bands (ev): -27.5490 -27.5490 -11.2990 -11.2990 -11.0407 -11.0407 -10.9544 -10.9544 1.0113 1.0113 6.7374 6.7374 7.0110 7.0110 10.6002 10.6002 10.6214 10.6214 k = 0.4286-0.2474 0.3499 ( 1644 PWs) bands (ev): -27.5485 -27.5485 -11.3014 -11.3014 -11.0426 -11.0426 -10.9558 -10.9558 1.0213 1.0213 6.7514 6.7514 6.9915 6.9915 10.6652 10.6652 10.6873 10.6873 k = 0.4375-0.2526 0.3572 ( 1644 PWs) bands (ev): -27.5480 -27.5480 -11.3035 -11.3035 -11.0444 -11.0444 -10.9570 -10.9570 1.0298 1.0298 6.7654 6.7654 6.9742 6.9742 10.7292 10.7292 10.7524 10.7524 k = 0.4464-0.2577 0.3645 ( 1652 PWs) bands (ev): -27.5477 -27.5477 -11.3053 -11.3053 -11.0459 -11.0459 -10.9580 -10.9580 1.0369 1.0369 6.7790 6.7790 6.9592 6.9592 10.7912 10.7912 10.8156 10.8156 k = 0.4554-0.2629 0.3718 ( 1656 PWs) bands (ev): -27.5473 -27.5473 -11.3069 -11.3069 -11.0471 -11.0471 -10.9589 -10.9589 1.0427 1.0427 6.7916 6.7916 6.9464 6.9464 10.8500 10.8500 10.8756 10.8756 k = 0.4643-0.2681 0.3791 ( 1652 PWs) bands (ev): -27.5470 -27.5470 -11.3081 -11.3081 -11.0482 -11.0482 -10.9597 -10.9597 1.0474 1.0474 6.8026 6.8026 6.9360 6.9360 10.9038 10.9038 10.9307 10.9307 k = 0.4732-0.2732 0.3864 ( 1660 PWs) bands (ev): -27.5468 -27.5468 -11.3092 -11.3092 -11.0490 -11.0490 -10.9603 -10.9603 1.0508 1.0508 6.8117 6.8117 6.9279 6.9279 10.9503 10.9503 10.9785 10.9785 k = 0.4821-0.2784 0.3937 ( 1660 PWs) bands (ev): -27.5467 -27.5467 -11.3099 -11.3099 -11.0496 -11.0496 -10.9607 -10.9607 1.0533 1.0533 6.8185 6.8185 6.9221 6.9221 10.9868 10.9868 11.0162 11.0162 k = 0.4911-0.2835 0.4010 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3103 -11.3103 -11.0499 -11.0499 -10.9609 -10.9609 1.0548 1.0548 6.8226 6.8226 6.9186 6.9186 11.0103 11.0103 11.0405 11.0405 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3104 -11.3104 -11.0500 -11.0500 -10.9610 -10.9610 1.0553 1.0553 6.8240 6.8240 6.9175 6.9175 11.0185 11.0185 11.0490 11.0490 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3104 -11.3104 -11.0500 -11.0500 -10.9610 -10.9610 1.0553 1.0553 6.8240 6.8240 6.9175 6.9175 11.0185 11.0185 11.0490 11.0490 k = 0.5000-0.2784 0.4155 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3104 -11.3104 -11.0500 -11.0500 -10.9611 -10.9611 1.0561 1.0561 6.8239 6.8239 6.9171 6.9171 10.9865 10.9865 11.0400 11.0400 k = 0.5000-0.2681 0.4228 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3102 -11.3102 -11.0501 -11.0501 -10.9614 -10.9614 1.0584 1.0584 6.8233 6.8233 6.9159 6.9159 10.8857 10.8857 11.0424 11.0424 k = 0.5000-0.2577 0.4301 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3099 -11.3099 -11.0501 -11.0501 -10.9618 -10.9618 1.0623 1.0623 6.8225 6.8225 6.9140 6.9140 10.7545 10.7545 11.0511 11.0511 k = 0.5000-0.2474 0.4374 ( 1652 PWs) bands (ev): -27.5465 -27.5465 -11.3095 -11.3095 -11.0502 -11.0502 -10.9624 -10.9624 1.0678 1.0678 6.8213 6.8213 6.9113 6.9113 10.6117 10.6117 11.0639 11.0639 k = 0.5000-0.2371 0.4447 ( 1644 PWs) bands (ev): -27.5465 -27.5465 -11.3089 -11.3089 -11.0502 -11.0502 -10.9631 -10.9631 1.0746 1.0746 6.8198 6.8198 6.9080 6.9080 10.4649 10.4649 11.0803 11.0803 k = 0.5000-0.2268 0.4520 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3083 -11.3083 -11.0503 -11.0503 -10.9640 -10.9640 1.0828 1.0828 6.8181 6.8181 6.9039 6.9039 10.3177 10.3177 11.1002 11.1002 k = 0.5000-0.2165 0.4593 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3076 -11.3076 -11.0504 -11.0504 -10.9651 -10.9651 1.0924 1.0924 6.8161 6.8161 6.8993 6.8993 10.1720 10.1720 11.1233 11.1233 k = 0.5000-0.2062 0.4666 ( 1652 PWs) bands (ev): -27.5465 -27.5465 -11.3068 -11.3068 -11.0505 -11.0505 -10.9663 -10.9663 1.1031 1.1031 6.8138 6.8138 6.8942 6.8942 10.0289 10.0289 11.1495 11.1495 k = 0.5000-0.1959 0.4739 ( 1656 PWs) bands (ev): -27.5465 -27.5465 -11.3059 -11.3059 -11.0506 -11.0506 -10.9677 -10.9677 1.1149 1.1149 6.8114 6.8114 6.8886 6.8886 9.8894 9.8894 11.1786 11.1786 k = 0.5000-0.1856 0.4811 ( 1656 PWs) bands (ev): -27.5465 -27.5465 -11.3050 -11.3050 -11.0507 -11.0507 -10.9691 -10.9691 1.1276 1.1276 6.8088 6.8088 6.8827 6.8827 9.7540 9.7540 11.2103 11.2103 k = 0.5000-0.1753 0.4884 ( 1644 PWs) bands (ev): -27.5465 -27.5465 -11.3039 -11.3039 -11.0508 -11.0508 -10.9707 -10.9707 1.1412 1.1412 6.8060 6.8060 6.8764 6.8764 9.6233 9.6233 11.2443 11.2443 k = 0.5000-0.1650 0.4957 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3028 -11.3028 -11.0508 -11.0508 -10.9723 -10.9723 1.1554 1.1554 6.8032 6.8032 6.8700 6.8700 9.4977 9.4977 11.2805 11.2805 k = 0.5000-0.1546 0.5030 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3018 -11.3018 -11.0509 -11.0509 -10.9740 -10.9740 1.1701 1.1701 6.8004 6.8004 6.8634 6.8634 9.3777 9.3777 11.3185 11.3185 k = 0.5000-0.1443 0.5103 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3006 -11.3006 -11.0509 -11.0509 -10.9758 -10.9758 1.1851 1.1851 6.7975 6.7975 6.8567 6.8567 9.2635 9.2635 11.3579 11.3579 k = 0.5000-0.1340 0.5176 ( 1644 PWs) bands (ev): -27.5464 -27.5464 -11.2995 -11.2995 -11.0509 -11.0509 -10.9776 -10.9776 1.2002 1.2002 6.7947 6.7947 6.8500 6.8500 9.1555 9.1555 11.3986 11.3986 k = 0.5000-0.1237 0.5249 ( 1642 PWs) bands (ev): -27.5464 -27.5464 -11.2984 -11.2984 -11.0509 -11.0509 -10.9793 -10.9793 1.2153 1.2153 6.7920 6.7920 6.8435 6.8435 9.0540 9.0540 11.4402 11.4402 k = 0.5000-0.1134 0.5322 ( 1650 PWs) bands (ev): -27.5465 -27.5465 -11.2973 -11.2973 -11.0508 -11.0508 -10.9812 -10.9812 1.2301 1.2301 6.7894 6.7894 6.8371 6.8371 8.9594 8.9594 11.4823 11.4823 k = 0.5000-0.1031 0.5395 ( 1646 PWs) bands (ev): -27.5464 -27.5464 -11.2963 -11.2963 -11.0507 -11.0507 -10.9829 -10.9829 1.2445 1.2445 6.7869 6.7869 6.8309 6.8309 8.8719 8.8719 11.5246 11.5246 k = 0.5000-0.0928 0.5468 ( 1646 PWs) bands (ev): -27.5464 -27.5464 -11.2953 -11.2953 -11.0506 -11.0506 -10.9846 -10.9846 1.2582 1.2582 6.7847 6.7847 6.8250 6.8250 8.7918 8.7918 11.5668 11.5668 k = 0.5000-0.0825 0.5541 ( 1646 PWs) bands (ev): -27.5464 -27.5464 -11.2943 -11.2943 -11.0505 -11.0505 -10.9862 -10.9862 1.2711 1.2711 6.7827 6.7827 6.8195 6.8195 8.7194 8.7194 11.6085 11.6085 k = 0.5000-0.0722 0.5613 ( 1644 PWs) bands (ev): -27.5464 -27.5464 -11.2934 -11.2934 -11.0503 -11.0503 -10.9877 -10.9877 1.2830 1.2830 6.7809 6.7809 6.8144 6.8144 8.6548 8.6548 11.6495 11.6495 k = 0.5000-0.0619 0.5686 ( 1640 PWs) bands (ev): -27.5464 -27.5464 -11.2927 -11.2927 -11.0502 -11.0502 -10.9891 -10.9891 1.2937 1.2937 6.7795 6.7795 6.8098 6.8098 8.5984 8.5984 11.6894 11.6895 k = 0.5000-0.0515 0.5759 ( 1636 PWs) bands (ev): -27.5464 -27.5464 -11.2920 -11.2920 -11.0500 -11.0500 -10.9903 -10.9903 1.3030 1.3030 6.7783 6.7783 6.8058 6.8058 8.5503 8.5503 11.7280 11.7280 k = 0.5000-0.0412 0.5832 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2914 -11.2914 -11.0499 -11.0499 -10.9913 -10.9913 1.3108 1.3108 6.7774 6.7774 6.8023 6.8023 8.5107 8.5107 11.7650 11.7650 k = 0.5000-0.0309 0.5905 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2910 -11.2910 -11.0497 -11.0497 -10.9921 -10.9921 1.3171 1.3171 6.7767 6.7767 6.7994 6.7994 8.4797 8.4797 11.8001 11.8001 k = 0.5000-0.0206 0.5978 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2906 -11.2906 -11.0497 -11.0497 -10.9928 -10.9928 1.3216 1.3216 6.7763 6.7763 6.7974 6.7974 8.4575 8.4575 11.8330 11.8330 k = 0.5000-0.0103 0.6051 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2904 -11.2904 -11.0496 -11.0496 -10.9931 -10.9931 1.3243 1.3243 6.7761 6.7761 6.7961 6.7961 8.4442 8.4442 11.8635 11.8635 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -27.5463 -27.5463 -11.2903 -11.2903 -11.0496 -11.0496 -10.9932 -10.9932 1.3253 1.3253 6.7760 6.7760 6.7956 6.7956 8.4397 8.4397 11.8865 11.8865 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -27.5463 -27.5463 -11.2903 -11.2903 -11.0496 -11.0496 -10.9932 -10.9932 1.3253 1.3253 6.7760 6.7760 6.7956 6.7956 8.4397 8.4397 11.8865 11.8865 k = 0.4938 0.0108 0.6124 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2904 -11.2904 -11.0496 -11.0496 -10.9931 -10.9931 1.3249 1.3249 6.7750 6.7750 6.7946 6.7946 8.4447 8.4447 11.8515 11.8515 k = 0.4875 0.0217 0.6124 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2905 -11.2905 -11.0498 -11.0498 -10.9925 -10.9925 1.3240 1.3240 6.7717 6.7717 6.7918 6.7918 8.4596 8.4596 11.7858 11.7858 k = 0.4813 0.0325 0.6124 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2906 -11.2906 -11.0501 -11.0501 -10.9916 -10.9916 1.3225 1.3225 6.7645 6.7645 6.7891 6.7891 8.4842 8.4842 11.7067 11.7067 k = 0.4750 0.0433 0.6124 ( 1638 PWs) bands (ev): -27.5465 -27.5465 -11.2908 -11.2908 -11.0506 -11.0506 -10.9904 -10.9904 1.3206 1.3206 6.7524 6.7524 6.7877 6.7877 8.5182 8.5182 11.6195 11.6195 k = 0.4688 0.0541 0.6124 ( 1638 PWs) bands (ev): -27.5465 -27.5465 -11.2911 -11.2911 -11.0512 -11.0512 -10.9889 -10.9889 1.3184 1.3184 6.7362 6.7362 6.7877 6.7877 8.5610 8.5610 11.5267 11.5267 k = 0.4625 0.0650 0.6124 ( 1641 PWs) bands (ev): -27.5466 -27.5466 -11.2914 -11.2914 -11.0519 -11.0519 -10.9872 -10.9872 1.3159 1.3159 6.7170 6.7170 6.7884 6.7884 8.6119 8.6119 11.4298 11.4298 k = 0.4562 0.0758 0.6124 ( 1641 PWs) bands (ev): -27.5467 -27.5467 -11.2917 -11.2917 -11.0526 -11.0526 -10.9854 -10.9854 1.3132 1.3132 6.6957 6.6957 6.7896 6.7896 8.6701 8.6701 11.3298 11.3298 k = 0.4500 0.0866 0.6124 ( 1647 PWs) bands (ev): -27.5467 -27.5467 -11.2921 -11.2921 -11.0535 -11.0535 -10.9834 -10.9834 1.3104 1.3104 6.6732 6.6732 6.7911 6.7911 8.7349 8.7349 11.2274 11.2274 k = 0.4437 0.0974 0.6124 ( 1647 PWs) bands (ev): -27.5468 -27.5468 -11.2924 -11.2924 -11.0543 -11.0543 -10.9813 -10.9813 1.3075 1.3075 6.6502 6.6502 6.7927 6.7927 8.8056 8.8056 11.1232 11.1232 k = 0.4375 0.1083 0.6124 ( 1650 PWs) bands (ev): -27.5469 -27.5469 -11.2928 -11.2928 -11.0551 -11.0551 -10.9793 -10.9793 1.3047 1.3047 6.6274 6.6274 6.7945 6.7945 8.8813 8.8813 11.0177 11.0177 k = 0.4313 0.1191 0.6124 ( 1647 PWs) bands (ev): -27.5469 -27.5469 -11.2931 -11.2931 -11.0560 -11.0560 -10.9773 -10.9773 1.3019 1.3019 6.6053 6.6053 6.7964 6.7964 8.9614 8.9614 10.9113 10.9113 k = 0.4250 0.1299 0.6124 ( 1643 PWs) bands (ev): -27.5470 -27.5470 -11.2935 -11.2935 -11.0567 -11.0567 -10.9753 -10.9753 1.2993 1.2993 6.5844 6.5844 6.7982 6.7982 9.0452 9.0452 10.8046 10.8046 k = 0.4188 0.1407 0.6124 ( 1643 PWs) bands (ev): -27.5470 -27.5470 -11.2938 -11.2938 -11.0574 -11.0574 -10.9735 -10.9735 1.2968 1.2968 6.5651 6.5651 6.7999 6.7999 9.1320 9.1320 10.6980 10.6980 k = 0.4125 0.1516 0.6124 ( 1647 PWs) bands (ev): -27.5471 -27.5471 -11.2941 -11.2941 -11.0581 -11.0581 -10.9719 -10.9719 1.2946 1.2946 6.5478 6.5478 6.8015 6.8015 9.2208 9.2208 10.5923 10.5923 k = 0.4062 0.1624 0.6124 ( 1649 PWs) bands (ev): -27.5472 -27.5472 -11.2944 -11.2944 -11.0587 -11.0587 -10.9705 -10.9705 1.2926 1.2926 6.5326 6.5326 6.8029 6.8029 9.3106 9.3106 10.4885 10.4885 k = 0.4000 0.1732 0.6124 ( 1649 PWs) bands (ev): -27.5472 -27.5472 -11.2946 -11.2946 -11.0592 -11.0592 -10.9693 -10.9693 1.2910 1.2910 6.5200 6.5200 6.8041 6.8041 9.3997 9.3997 10.3880 10.3880 k = 0.3937 0.1840 0.6124 ( 1652 PWs) bands (ev): -27.5472 -27.5472 -11.2948 -11.2948 -11.0595 -11.0595 -10.9684 -10.9684 1.2897 1.2897 6.5100 6.5100 6.8050 6.8050 9.4855 9.4855 10.2935 10.2935 k = 0.3875 0.1949 0.6124 ( 1652 PWs) bands (ev): -27.5473 -27.5473 -11.2949 -11.2949 -11.0598 -11.0598 -10.9677 -10.9677 1.2887 1.2887 6.5027 6.5027 6.8057 6.8057 9.5626 9.5626 10.2101 10.2101 k = 0.3812 0.2057 0.6124 ( 1652 PWs) bands (ev): -27.5473 -27.5473 -11.2950 -11.2950 -11.0600 -11.0600 -10.9672 -10.9672 1.2882 1.2882 6.4983 6.4983 6.8062 6.8062 9.6207 9.6207 10.1483 10.1483 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.3686 0.2128 0.6020 ( 1658 PWs) bands (ev): -27.5475 -27.5475 -11.2942 -11.2942 -11.0608 -11.0608 -10.9660 -10.9660 1.3031 1.3031 6.4464 6.4464 6.8092 6.8092 9.5871 9.5871 10.1717 10.1717 k = 0.3623 0.2092 0.5916 ( 1650 PWs) bands (ev): -27.5476 -27.5476 -11.2934 -11.2934 -11.0613 -11.0613 -10.9645 -10.9645 1.3172 1.3172 6.3957 6.3957 6.8131 6.8131 9.5336 9.5336 10.2288 10.2288 k = 0.3559 0.2055 0.5812 ( 1650 PWs) bands (ev): -27.5479 -27.5479 -11.2926 -11.2926 -11.0617 -11.0617 -10.9630 -10.9630 1.3299 1.3299 6.3455 6.3455 6.8181 6.8181 9.4830 9.4830 10.2951 10.2951 k = 0.3496 0.2018 0.5709 ( 1650 PWs) bands (ev): -27.5481 -27.5481 -11.2919 -11.2919 -11.0618 -11.0618 -10.9612 -10.9612 1.3409 1.3409 6.2964 6.2964 6.8243 6.8243 9.4354 9.4354 10.3699 10.3699 k = 0.3432 0.1982 0.5605 ( 1652 PWs) bands (ev): -27.5484 -27.5484 -11.2913 -11.2913 -11.0617 -11.0617 -10.9593 -10.9593 1.3499 1.3499 6.2492 6.2492 6.8316 6.8316 9.3908 9.3908 10.4526 10.4526 k = 0.3369 0.1945 0.5501 ( 1652 PWs) bands (ev): -27.5487 -27.5487 -11.2907 -11.2907 -11.0613 -11.0613 -10.9572 -10.9572 1.3568 1.3568 6.2047 6.2047 6.8404 6.8404 9.3492 9.3492 10.5426 10.5426 k = 0.3305 0.1908 0.5397 ( 1652 PWs) bands (ev): -27.5490 -27.5490 -11.2901 -11.2901 -11.0606 -11.0606 -10.9551 -10.9551 1.3611 1.3611 6.1634 6.1634 6.8505 6.8505 9.3107 9.3107 10.6391 10.6391 k = 0.3242 0.1871 0.5293 ( 1658 PWs) bands (ev): -27.5494 -27.5494 -11.2895 -11.2895 -11.0596 -11.0596 -10.9528 -10.9528 1.3627 1.3627 6.1261 6.1261 6.8621 6.8621 9.2753 9.2753 10.7416 10.7416 k = 0.3178 0.1835 0.5190 ( 1650 PWs) bands (ev): -27.5498 -27.5498 -11.2888 -11.2888 -11.0583 -11.0583 -10.9504 -10.9504 1.3614 1.3614 6.0933 6.0933 6.8753 6.8753 9.2430 9.2430 10.8491 10.8491 k = 0.3114 0.1798 0.5086 ( 1638 PWs) bands (ev): -27.5502 -27.5502 -11.2880 -11.2880 -11.0567 -11.0567 -10.9478 -10.9478 1.3569 1.3569 6.0654 6.0654 6.8901 6.8901 9.2139 9.2139 10.9608 10.9608 k = 0.3051 0.1761 0.4982 ( 1638 PWs) bands (ev): -27.5507 -27.5507 -11.2872 -11.2872 -11.0548 -11.0548 -10.9453 -10.9453 1.3490 1.3490 6.0429 6.0429 6.9065 6.9065 9.1879 9.1879 10.9830 10.9830 k = 0.2987 0.1725 0.4878 ( 1642 PWs) bands (ev): -27.5512 -27.5512 -11.2862 -11.2862 -11.0527 -11.0527 -10.9427 -10.9427 1.3376 1.3376 6.0263 6.0263 6.9248 6.9248 9.1651 9.1651 10.9259 10.9259 k = 0.2924 0.1688 0.4774 ( 1642 PWs) bands (ev): -27.5518 -27.5518 -11.2851 -11.2851 -11.0502 -11.0502 -10.9400 -10.9400 1.3226 1.3226 6.0157 6.0157 6.9448 6.9448 9.1455 9.1455 10.8684 10.8684 k = 0.2860 0.1651 0.4671 ( 1646 PWs) bands (ev): -27.5523 -27.5523 -11.2839 -11.2839 -11.0475 -11.0475 -10.9373 -10.9373 1.3040 1.3040 6.0114 6.0114 6.9667 6.9667 9.1290 9.1290 10.8105 10.8105 k = 0.2797 0.1615 0.4567 ( 1642 PWs) bands (ev): -27.5530 -27.5530 -11.2824 -11.2824 -11.0445 -11.0445 -10.9345 -10.9345 1.2817 1.2817 6.0137 6.0137 6.9906 6.9906 9.1158 9.1158 10.7523 10.7523 k = 0.2733 0.1578 0.4463 ( 1638 PWs) bands (ev): -27.5536 -27.5536 -11.2807 -11.2807 -11.0413 -11.0413 -10.9317 -10.9317 1.2557 1.2557 6.0226 6.0226 7.0163 7.0163 9.1059 9.1059 10.6941 10.6941 k = 0.2669 0.1541 0.4359 ( 1634 PWs) bands (ev): -27.5543 -27.5543 -11.2788 -11.2788 -11.0379 -11.0379 -10.9288 -10.9288 1.2262 1.2262 6.0382 6.0382 7.0441 7.0441 9.0991 9.0991 10.6358 10.6358 k = 0.2606 0.1505 0.4255 ( 1638 PWs) bands (ev): -27.5550 -27.5550 -11.2766 -11.2766 -11.0343 -11.0343 -10.9260 -10.9260 1.1933 1.1933 6.0604 6.0604 7.0739 7.0739 9.0956 9.0956 10.5775 10.5775 k = 0.2542 0.1468 0.4152 ( 1634 PWs) bands (ev): -27.5558 -27.5558 -11.2742 -11.2742 -11.0305 -11.0305 -10.9232 -10.9232 1.1571 1.1571 6.0892 6.0892 7.1058 7.1058 9.0953 9.0953 10.5195 10.5195 k = 0.2479 0.1431 0.4048 ( 1634 PWs) bands (ev): -27.5566 -27.5566 -11.2714 -11.2714 -11.0265 -11.0265 -10.9204 -10.9204 1.1178 1.1178 6.1244 6.1244 7.1398 7.1398 9.0981 9.0981 10.4617 10.4617 k = 0.2415 0.1394 0.3944 ( 1642 PWs) bands (ev): -27.5574 -27.5574 -11.2684 -11.2684 -11.0224 -11.0224 -10.9176 -10.9176 1.0756 1.0756 6.1660 6.1660 7.1758 7.1758 9.1042 9.1042 10.4044 10.4044 k = 0.2352 0.1358 0.3840 ( 1640 PWs) bands (ev): -27.5583 -27.5583 -11.2651 -11.2651 -11.0181 -11.0181 -10.9148 -10.9148 1.0308 1.0308 6.2137 6.2137 7.2140 7.2140 9.1134 9.1134 10.3474 10.3474 k = 0.2288 0.1321 0.3737 ( 1648 PWs) bands (ev): -27.5592 -27.5592 -11.2615 -11.2615 -11.0138 -11.0138 -10.9120 -10.9120 0.9836 0.9836 6.2673 6.2673 7.2543 7.2543 9.1259 9.1259 10.2910 10.2910 k = 0.2225 0.1284 0.3633 ( 1648 PWs) bands (ev): -27.5601 -27.5601 -11.2577 -11.2577 -11.0092 -11.0092 -10.9092 -10.9092 0.9344 0.9344 6.3266 6.3266 7.2967 7.2967 9.1414 9.1414 10.2353 10.2353 k = 0.2161 0.1248 0.3529 ( 1646 PWs) bands (ev): -27.5611 -27.5611 -11.2535 -11.2535 -11.0045 -11.0045 -10.9065 -10.9065 0.8833 0.8833 6.3913 6.3913 7.3412 7.3412 9.1600 9.1600 10.1803 10.1803 k = 0.2097 0.1211 0.3425 ( 1652 PWs) bands (ev): -27.5620 -27.5620 -11.2492 -11.2492 -10.9998 -10.9998 -10.9038 -10.9038 0.8307 0.8307 6.4612 6.4612 7.3878 7.3878 9.1818 9.1818 10.1261 10.1261 k = 0.2034 0.1174 0.3321 ( 1652 PWs) bands (ev): -27.5630 -27.5630 -11.2445 -11.2445 -10.9949 -10.9949 -10.9012 -10.9012 0.7768 0.7768 6.5360 6.5360 7.4365 7.4365 9.2065 9.2065 10.0728 10.0728 k = 0.1970 0.1138 0.3218 ( 1652 PWs) bands (ev): -27.5640 -27.5640 -11.2397 -11.2397 -10.9899 -10.9899 -10.8986 -10.8986 0.7219 0.7219 6.6154 6.6154 7.4873 7.4873 9.2342 9.2342 10.0205 10.0205 k = 0.1907 0.1101 0.3114 ( 1652 PWs) bands (ev): -27.5651 -27.5651 -11.2346 -11.2346 -10.9849 -10.9849 -10.8960 -10.8960 0.6663 0.6663 6.6992 6.6992 7.5400 7.5400 9.2649 9.2649 9.9691 9.9691 k = 0.1843 0.1064 0.3010 ( 1642 PWs) bands (ev): -27.5661 -27.5661 -11.2294 -11.2294 -10.9796 -10.9796 -10.8935 -10.8935 0.6102 0.6102 6.7870 6.7870 7.5947 7.5947 9.2984 9.2984 9.9189 9.9189 k = 0.1780 0.1027 0.2906 ( 1642 PWs) bands (ev): -27.5671 -27.5671 -11.2240 -11.2240 -10.9744 -10.9744 -10.8911 -10.8911 0.5539 0.5539 6.8786 6.8786 7.6512 7.6512 9.3348 9.3348 9.8698 9.8698 k = 0.1716 0.0991 0.2802 ( 1642 PWs) bands (ev): -27.5681 -27.5681 -11.2186 -11.2186 -10.9691 -10.9691 -10.8887 -10.8887 0.4975 0.4975 6.9737 6.9737 7.7096 7.7096 9.3738 9.3738 9.8220 9.8220 k = 0.1653 0.0954 0.2699 ( 1640 PWs) bands (ev): -27.5692 -27.5692 -11.2131 -11.2131 -10.9636 -10.9636 -10.8863 -10.8863 0.4415 0.4415 7.0719 7.0719 7.7696 7.7696 9.4155 9.4155 9.7754 9.7754 k = 0.1589 0.0917 0.2595 ( 1640 PWs) bands (ev): -27.5702 -27.5702 -11.2075 -11.2075 -10.9582 -10.9582 -10.8841 -10.8841 0.3858 0.3858 7.1731 7.1731 7.8313 7.8313 9.4597 9.4597 9.7302 9.7302 k = 0.1525 0.0881 0.2491 ( 1632 PWs) bands (ev): -27.5713 -27.5713 -11.2019 -11.2019 -10.9526 -10.9526 -10.8819 -10.8819 0.3308 0.3308 7.2768 7.2768 7.8945 7.8945 9.5064 9.5064 9.6864 9.6864 k = 0.1462 0.0844 0.2387 ( 1632 PWs) bands (ev): -27.5723 -27.5723 -11.1964 -11.1964 -10.9470 -10.9470 -10.8797 -10.8797 0.2766 0.2766 7.3828 7.3828 7.9591 7.9591 9.5553 9.5553 9.6440 9.6440 k = 0.1398 0.0807 0.2283 ( 1630 PWs) bands (ev): -27.5733 -27.5733 -11.1909 -11.1909 -10.9413 -10.9413 -10.8777 -10.8777 0.2234 0.2234 7.4907 7.4907 8.0248 8.0248 9.6025 9.6025 9.6071 9.6071 k = 0.1335 0.0771 0.2180 ( 1630 PWs) bands (ev): -27.5743 -27.5743 -11.1855 -11.1855 -10.9357 -10.9357 -10.8757 -10.8757 0.1714 0.1714 7.6001 7.6001 8.0916 8.0916 9.5637 9.5637 9.6596 9.6596 k = 0.1271 0.0734 0.2076 ( 1638 PWs) bands (ev): -27.5753 -27.5753 -11.1803 -11.1803 -10.9300 -10.9300 -10.8739 -10.8739 0.1208 0.1208 7.7107 7.7107 8.1592 8.1592 9.5258 9.5258 9.7145 9.7145 k = 0.1208 0.0697 0.1972 ( 1646 PWs) bands (ev): -27.5763 -27.5763 -11.1752 -11.1752 -10.9244 -10.9244 -10.8721 -10.8721 0.0717 0.0717 7.8220 7.8220 8.2275 8.2275 9.4896 9.4896 9.7711 9.7711 k = 0.1144 0.0661 0.1868 ( 1646 PWs) bands (ev): -27.5773 -27.5773 -11.1702 -11.1702 -10.9187 -10.9187 -10.8704 -10.8704 0.0242 0.0242 7.9336 7.9336 8.2961 8.2961 9.4551 9.4551 9.8241 9.8246 k = 0.1081 0.0624 0.1764 ( 1643 PWs) bands (ev): -27.5782 -27.5782 -11.1655 -11.1655 -10.9131 -10.9131 -10.8687 -10.8687 -0.0215 -0.0215 8.0450 8.0450 8.3648 8.3648 9.4222 9.4222 9.7599 9.7599 k = 0.1017 0.0587 0.1661 ( 1649 PWs) bands (ev): -27.5791 -27.5791 -11.1610 -11.1610 -10.9076 -10.9076 -10.8672 -10.8672 -0.0652 -0.0652 8.1557 8.1557 8.4333 8.4333 9.3911 9.3911 9.6972 9.6972 k = 0.0953 0.0550 0.1557 ( 1647 PWs) bands (ev): -27.5799 -27.5799 -11.1567 -11.1567 -10.9022 -10.9022 -10.8657 -10.8657 -0.1069 -0.1069 8.2651 8.2651 8.5014 8.5014 9.3617 9.3617 9.6376 9.6376 k = 0.0890 0.0514 0.1453 ( 1647 PWs) bands (ev): -27.5807 -27.5807 -11.1526 -11.1526 -10.8969 -10.8969 -10.8643 -10.8643 -0.1465 -0.1465 8.3725 8.3725 8.5685 8.5685 9.3340 9.3340 9.5812 9.5812 k = 0.0826 0.0477 0.1349 ( 1651 PWs) bands (ev): -27.5815 -27.5815 -11.1488 -11.1488 -10.8918 -10.8918 -10.8630 -10.8630 -0.1838 -0.1838 8.4772 8.4772 8.6343 8.6343 9.3082 9.3082 9.5283 9.5283 k = 0.0763 0.0440 0.1246 ( 1651 PWs) bands (ev): -27.5822 -27.5822 -11.1453 -11.1453 -10.8869 -10.8869 -10.8618 -10.8618 -0.2187 -0.2187 8.5785 8.5785 8.6983 8.6983 9.2841 9.2841 9.4790 9.4790 k = 0.0699 0.0404 0.1142 ( 1655 PWs) bands (ev): -27.5829 -27.5829 -11.1420 -11.1420 -10.8822 -10.8822 -10.8607 -10.8607 -0.2512 -0.2512 8.6754 8.6754 8.7602 8.7602 9.2620 9.2620 9.4336 9.4336 k = 0.0636 0.0367 0.1038 ( 1655 PWs) bands (ev): -27.5836 -27.5836 -11.1391 -11.1391 -10.8778 -10.8778 -10.8597 -10.8597 -0.2811 -0.2811 8.7670 8.7670 8.8193 8.8193 9.2417 9.2417 9.3921 9.3921 k = 0.0572 0.0330 0.0934 ( 1651 PWs) bands (ev): -27.5841 -27.5841 -11.1364 -11.1364 -10.8737 -10.8737 -10.8588 -10.8588 -0.3084 -0.3084 8.8523 8.8523 8.8752 8.8752 9.2232 9.2232 9.3550 9.3550 k = 0.0508 0.0294 0.0830 ( 1653 PWs) bands (ev): -27.5847 -27.5847 -11.1340 -11.1340 -10.8699 -10.8699 -10.8580 -10.8580 -0.3330 -0.3330 8.9271 8.9271 8.9303 8.9303 9.2067 9.2067 9.3226 9.3226 k = 0.0445 0.0257 0.0727 ( 1655 PWs) bands (ev): -27.5851 -27.5851 -11.1318 -11.1318 -10.8666 -10.8666 -10.8572 -10.8572 -0.3549 -0.3549 8.9750 8.9750 8.9991 8.9991 9.1921 9.1921 9.2955 9.2955 k = 0.0381 0.0220 0.0623 ( 1655 PWs) bands (ev): -27.5855 -27.5855 -11.1300 -11.1300 -10.8635 -10.8635 -10.8566 -10.8566 -0.3740 -0.3740 9.0178 9.0178 9.0572 9.0572 9.1794 9.1794 9.2749 9.2749 k = 0.0318 0.0183 0.0519 ( 1651 PWs) bands (ev): -27.5859 -27.5859 -11.1284 -11.1284 -10.8609 -10.8609 -10.8560 -10.8560 -0.3902 -0.3902 9.0551 9.0551 9.1018 9.1018 9.1687 9.1687 9.2630 9.2630 k = 0.0254 0.0147 0.0415 ( 1651 PWs) bands (ev): -27.5862 -27.5862 -11.1272 -11.1272 -10.8588 -10.8588 -10.8556 -10.8556 -0.4036 -0.4036 9.0864 9.0864 9.1297 9.1297 9.1599 9.1599 9.2623 9.2623 k = 0.0191 0.0110 0.0311 ( 1647 PWs) bands (ev): -27.5864 -27.5864 -11.1262 -11.1262 -10.8571 -10.8571 -10.8553 -10.8553 -0.4140 -0.4140 9.1113 9.1113 9.1418 9.1418 9.1532 9.1532 9.2716 9.2716 k = 0.0127 0.0073 0.0208 ( 1641 PWs) bands (ev): -27.5865 -27.5865 -11.1254 -11.1254 -10.8558 -10.8558 -10.8550 -10.8550 -0.4214 -0.4214 9.1292 9.1292 9.1443 9.1443 9.1488 9.1488 9.2843 9.2843 k = 0.0064 0.0037 0.0104 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1250 -11.1250 -10.8550 -10.8550 -10.8548 -10.8548 -0.4259 -0.4259 9.1398 9.1398 9.1433 9.1433 9.1469 9.1469 9.2940 9.2940 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1249 -11.1249 -10.8548 -10.8548 -10.8548 -10.8548 -0.4274 -0.4274 9.1427 9.1427 9.1427 9.1427 9.1470 9.1470 9.2975 9.2975 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1249 -11.1249 -10.8548 -10.8548 -10.8548 -10.8548 -0.4274 -0.4274 9.1427 9.1427 9.1427 9.1427 9.1470 9.1470 9.2975 9.2975 k = 0.0104 0.0060 0.0043 ( 1639 PWs) bands (ev): -27.5866 -27.5866 -11.1250 -11.1250 -10.8551 -10.8551 -10.8548 -10.8548 -0.4259 -0.4259 9.1395 9.1395 9.1435 9.1435 9.1470 9.1470 9.2940 9.2940 k = 0.0208 0.0120 0.0085 ( 1642 PWs) bands (ev): -27.5865 -27.5865 -11.1254 -11.1254 -10.8559 -10.8559 -10.8550 -10.8550 -0.4214 -0.4214 9.1272 9.1272 9.1458 9.1458 9.1490 9.1490 9.2845 9.2845 k = 0.0312 0.0180 0.0128 ( 1648 PWs) bands (ev): -27.5864 -27.5864 -11.1262 -11.1262 -10.8572 -10.8572 -10.8552 -10.8552 -0.4139 -0.4139 9.1035 9.1035 9.1498 9.1498 9.1528 9.1528 9.2718 9.2718 k = 0.0417 0.0241 0.0170 ( 1648 PWs) bands (ev): -27.5862 -27.5862 -11.1272 -11.1272 -10.8589 -10.8589 -10.8554 -10.8554 -0.4034 -0.4034 9.0663 9.0663 9.1551 9.1551 9.1582 9.1582 9.2590 9.2590 k = 0.0521 0.0301 0.0213 ( 1654 PWs) bands (ev): -27.5859 -27.5859 -11.1285 -11.1285 -10.8612 -10.8612 -10.8558 -10.8558 -0.3899 -0.3899 9.0146 9.0146 9.1618 9.1618 9.1649 9.1649 9.2483 9.2483 k = 0.0625 0.0361 0.0255 ( 1654 PWs) bands (ev): -27.5855 -27.5855 -11.1301 -11.1301 -10.8639 -10.8639 -10.8563 -10.8563 -0.3736 -0.3736 8.9491 8.9491 9.1696 9.1696 9.1727 9.1727 9.2400 9.2400 k = 0.0729 0.0421 0.0298 ( 1654 PWs) bands (ev): -27.5851 -27.5851 -11.1319 -11.1319 -10.8671 -10.8671 -10.8568 -10.8568 -0.3543 -0.3543 8.8715 8.8715 9.1783 9.1783 9.1815 9.1815 9.2337 9.2337 k = 0.0833 0.0481 0.0340 ( 1654 PWs) bands (ev): -27.5847 -27.5847 -11.1341 -11.1341 -10.8706 -10.8706 -10.8573 -10.8573 -0.3322 -0.3322 8.7835 8.7835 9.1877 9.1877 9.1910 9.1910 9.2290 9.2290 k = 0.0938 0.0541 0.0383 ( 1648 PWs) bands (ev): -27.5841 -27.5841 -11.1365 -11.1365 -10.8745 -10.8745 -10.8580 -10.8580 -0.3072 -0.3072 8.6869 8.6869 9.1974 9.1974 9.2007 9.2007 9.2256 9.2256 k = 0.1042 0.0601 0.0425 ( 1654 PWs) bands (ev): -27.5836 -27.5836 -11.1393 -11.1393 -10.8788 -10.8788 -10.8587 -10.8587 -0.2796 -0.2796 8.5828 8.5828 9.2070 9.2070 9.2104 9.2104 9.2233 9.2233 k = 0.1146 0.0662 0.0468 ( 1660 PWs) bands (ev): -27.5829 -27.5829 -11.1424 -11.1424 -10.8834 -10.8834 -10.8595 -10.8595 -0.2492 -0.2492 8.4726 8.4726 9.2160 9.2160 9.2190 9.2190 9.2225 9.2225 k = 0.1250 0.0722 0.0510 ( 1654 PWs) bands (ev): -27.5822 -27.5822 -11.1458 -11.1458 -10.8883 -10.8883 -10.8603 -10.8603 -0.2162 -0.2162 8.3573 8.3573 9.2215 9.2215 9.2239 9.2239 9.2280 9.2280 k = 0.1354 0.0782 0.0553 ( 1660 PWs) bands (ev): -27.5815 -27.5815 -11.1495 -11.1495 -10.8934 -10.8934 -10.8612 -10.8612 -0.1807 -0.1807 8.2377 8.2377 9.2228 9.2228 9.2301 9.2301 9.2343 9.2343 k = 0.1458 0.0842 0.0595 ( 1648 PWs) bands (ev): -27.5807 -27.5807 -11.1534 -11.1534 -10.8986 -10.8986 -10.8621 -10.8621 -0.1427 -0.1427 8.1148 8.1148 9.2253 9.2253 9.2341 9.2341 9.2384 9.2384 k = 0.1562 0.0902 0.0638 ( 1648 PWs) bands (ev): -27.5799 -27.5799 -11.1578 -11.1578 -10.9040 -10.9040 -10.8631 -10.8631 -0.1023 -0.1023 7.9894 7.9894 9.2292 9.2292 9.2352 9.2352 9.2397 9.2397 k = 0.1667 0.0962 0.0680 ( 1642 PWs) bands (ev): -27.5791 -27.5791 -11.1623 -11.1623 -10.9095 -10.9095 -10.8641 -10.8641 -0.0596 -0.0596 7.8619 7.8619 9.2330 9.2330 9.2343 9.2343 9.2380 9.2380 k = 0.1771 0.1022 0.0723 ( 1648 PWs) bands (ev): -27.5782 -27.5782 -11.1673 -11.1673 -10.9150 -10.9150 -10.8652 -10.8652 -0.0147 -0.0147 7.7330 7.7330 9.2270 9.2270 9.2314 9.2314 9.2423 9.2423 k = 0.1875 0.1083 0.0765 ( 1654 PWs) bands (ev): -27.5773 -27.5773 -11.1725 -11.1725 -10.9206 -10.9206 -10.8663 -10.8663 0.0322 0.0322 7.6032 7.6032 9.2169 9.2169 9.2216 9.2216 9.2513 9.2513 k = 0.1979 0.1143 0.0808 ( 1654 PWs) bands (ev): -27.5764 -27.5764 -11.1780 -11.1780 -10.9262 -10.9262 -10.8674 -10.8674 0.0812 0.0812 7.4729 7.4729 9.2029 9.2029 9.2076 9.2076 9.2623 9.2623 k = 0.2083 0.1203 0.0851 ( 1654 PWs) bands (ev): -27.5754 -27.5754 -11.1838 -11.1838 -10.9317 -10.9317 -10.8686 -10.8686 0.1321 0.1321 7.3426 7.3426 9.1850 9.1850 9.1897 9.1897 9.2755 9.2755 k = 0.2188 0.1263 0.0893 ( 1654 PWs) bands (ev): -27.5745 -27.5745 -11.1898 -11.1898 -10.9371 -10.9371 -10.8698 -10.8698 0.1847 0.1847 7.2125 7.2125 9.1635 9.1635 9.1682 9.1682 9.2910 9.2910 k = 0.2292 0.1323 0.0936 ( 1642 PWs) bands (ev): -27.5735 -27.5735 -11.1960 -11.1960 -10.9424 -10.9424 -10.8709 -10.8709 0.2389 0.2389 7.0831 7.0831 9.1389 9.1389 9.1436 9.1436 9.3087 9.3087 k = 0.2396 0.1383 0.0978 ( 1642 PWs) bands (ev): -27.5725 -27.5725 -11.2024 -11.2024 -10.9476 -10.9476 -10.8721 -10.8721 0.2946 0.2946 6.9546 6.9546 9.1116 9.1116 9.1163 9.1163 9.3289 9.3289 k = 0.2500 0.1443 0.1021 ( 1642 PWs) bands (ev): -27.5715 -27.5715 -11.2090 -11.2090 -10.9526 -10.9526 -10.8733 -10.8733 0.3516 0.3516 6.8274 6.8274 9.0823 9.0823 9.0870 9.0870 9.3515 9.3515 k = 0.2604 0.1504 0.1063 ( 1642 PWs) bands (ev): -27.5705 -27.5705 -11.2158 -11.2158 -10.9574 -10.9574 -10.8745 -10.8745 0.4098 0.4098 6.7016 6.7016 9.0514 9.0514 9.0560 9.0560 9.3766 9.3766 k = 0.2708 0.1564 0.1106 ( 1642 PWs) bands (ev): -27.5695 -27.5695 -11.2226 -11.2226 -10.9621 -10.9621 -10.8757 -10.8757 0.4690 0.4690 6.5776 6.5776 9.0195 9.0195 9.0240 9.0240 9.4044 9.4044 k = 0.2812 0.1624 0.1148 ( 1642 PWs) bands (ev): -27.5685 -27.5685 -11.2295 -11.2295 -10.9665 -10.9665 -10.8769 -10.8769 0.5290 0.5290 6.4555 6.4555 8.9870 8.9870 8.9914 8.9914 9.4347 9.4347 k = 0.2917 0.1684 0.1191 ( 1637 PWs) bands (ev): -27.5675 -27.5675 -11.2365 -11.2365 -10.9707 -10.9707 -10.8780 -10.8780 0.5896 0.5896 6.3357 6.3357 8.9542 8.9542 8.9586 8.9586 9.4676 9.4676 k = 0.3021 0.1744 0.1233 ( 1637 PWs) bands (ev): -27.5666 -27.5666 -11.2434 -11.2434 -10.9748 -10.9748 -10.8792 -10.8792 0.6507 0.6507 6.2184 6.2184 8.9215 8.9215 8.9259 8.9259 9.5030 9.5030 k = 0.3125 0.1804 0.1276 ( 1637 PWs) bands (ev): -27.5656 -27.5656 -11.2503 -11.2503 -10.9786 -10.9786 -10.8803 -10.8803 0.7119 0.7119 6.1039 6.1039 8.8893 8.8893 8.8936 8.8936 9.5410 9.5410 k = 0.3229 0.1864 0.1318 ( 1634 PWs) bands (ev): -27.5647 -27.5647 -11.2571 -11.2571 -10.9821 -10.9821 -10.8814 -10.8814 0.7731 0.7731 5.9923 5.9923 8.8578 8.8578 8.8621 8.8621 9.5815 9.5815 k = 0.3333 0.1925 0.1361 ( 1634 PWs) bands (ev): -27.5638 -27.5638 -11.2637 -11.2637 -10.9855 -10.9855 -10.8825 -10.8825 0.8340 0.8340 5.8840 5.8840 8.8273 8.8273 8.8314 8.8314 9.6242 9.6242 k = 0.3438 0.1985 0.1403 ( 1634 PWs) bands (ev): -27.5630 -27.5630 -11.2702 -11.2702 -10.9886 -10.9886 -10.8835 -10.8835 0.8943 0.8943 5.7793 5.7793 8.7978 8.7978 8.8020 8.8020 9.6691 9.6691 k = 0.3542 0.2045 0.1446 ( 1634 PWs) bands (ev): -27.5622 -27.5622 -11.2764 -11.2764 -10.9916 -10.9916 -10.8844 -10.8844 0.9536 0.9536 5.6785 5.6785 8.7697 8.7697 8.7738 8.7738 9.7160 9.7160 k = 0.3646 0.2105 0.1488 ( 1640 PWs) bands (ev): -27.5614 -27.5614 -11.2825 -11.2825 -10.9943 -10.9943 -10.8854 -10.8854 1.0117 1.0117 5.5819 5.5819 8.7429 8.7429 8.7470 8.7470 9.7645 9.7645 k = 0.3750 0.2165 0.1531 ( 1640 PWs) bands (ev): -27.5607 -27.5607 -11.2882 -11.2882 -10.9968 -10.9968 -10.8863 -10.8863 1.0682 1.0682 5.4898 5.4898 8.7178 8.7178 8.7218 8.7218 9.8145 9.8145 k = 0.3854 0.2225 0.1573 ( 1640 PWs) bands (ev): -27.5600 -27.5600 -11.2936 -11.2936 -10.9990 -10.9990 -10.8871 -10.8871 1.1226 1.1226 5.4027 5.4027 8.6943 8.6943 8.6983 8.6983 9.8654 9.8654 k = 0.3958 0.2285 0.1616 ( 1646 PWs) bands (ev): -27.5594 -27.5594 -11.2986 -11.2986 -11.0011 -11.0011 -10.8879 -10.8879 1.1747 1.1747 5.3209 5.3209 8.6726 8.6726 8.6766 8.6766 9.9168 9.9168 k = 0.4062 0.2345 0.1659 ( 1646 PWs) bands (ev): -27.5588 -27.5588 -11.3033 -11.3033 -11.0030 -11.0030 -10.8886 -10.8886 1.2238 1.2238 5.2449 5.2449 8.6528 8.6528 8.6567 8.6567 9.9680 9.9680 k = 0.4167 0.2406 0.1701 ( 1652 PWs) bands (ev): -27.5583 -27.5583 -11.3075 -11.3075 -11.0047 -11.0047 -10.8892 -10.8892 1.2696 1.2696 5.1751 5.1751 8.6349 8.6349 8.6388 8.6388 10.0184 10.0184 k = 0.4271 0.2466 0.1744 ( 1652 PWs) bands (ev): -27.5578 -27.5578 -11.3113 -11.3113 -11.0061 -11.0061 -10.8898 -10.8898 1.3116 1.3116 5.1120 5.1120 8.6189 8.6189 8.6228 8.6228 10.0671 10.0671 k = 0.4375 0.2526 0.1786 ( 1658 PWs) bands (ev): -27.5574 -27.5574 -11.3147 -11.3147 -11.0074 -11.0074 -10.8903 -10.8903 1.3492 1.3492 5.0561 5.0561 8.6050 8.6050 8.6089 8.6089 10.1130 10.1130 k = 0.4479 0.2586 0.1829 ( 1664 PWs) bands (ev): -27.5571 -27.5571 -11.3175 -11.3175 -11.0085 -11.0085 -10.8907 -10.8907 1.3820 1.3820 5.0078 5.0078 8.5932 8.5932 8.5971 8.5971 10.1551 10.1551 k = 0.4583 0.2646 0.1871 ( 1664 PWs) bands (ev): -27.5568 -27.5568 -11.3199 -11.3199 -11.0094 -11.0094 -10.8911 -10.8911 1.4097 1.4097 4.9676 4.9676 8.5834 8.5834 8.5873 8.5873 10.1920 10.1920 k = 0.4688 0.2706 0.1914 ( 1664 PWs) bands (ev): -27.5566 -27.5566 -11.3217 -11.3217 -11.0101 -11.0101 -10.8914 -10.8914 1.4316 1.4316 4.9359 4.9359 8.5759 8.5759 8.5797 8.5797 10.2225 10.2225 k = 0.4792 0.2766 0.1956 ( 1664 PWs) bands (ev): -27.5564 -27.5564 -11.3230 -11.3230 -11.0105 -11.0105 -10.8916 -10.8916 1.4475 1.4475 4.9129 4.9129 8.5704 8.5704 8.5743 8.5743 10.2454 10.2454 k = 0.4896 0.2827 0.1999 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3239 -11.3239 -11.0109 -11.0109 -10.8917 -10.8917 1.4572 1.4572 4.8991 4.8991 8.5671 8.5671 8.5710 8.5710 10.2595 10.2595 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3242 -11.3242 -11.0110 -11.0110 -10.8917 -10.8917 1.4604 1.4604 4.8944 4.8944 8.5660 8.5660 8.5699 8.5699 10.2644 10.2644 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3242 -11.3242 -11.0110 -11.0110 -10.8917 -10.8917 1.4604 1.4604 4.8944 4.8944 8.5660 8.5660 8.5699 8.5699 10.2644 10.2644 k = 0.5037 0.2781 0.2101 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3241 -11.3241 -11.0111 -11.0111 -10.8919 -10.8919 1.4602 1.4602 4.8964 4.8964 8.5608 8.5608 8.5698 8.5698 10.2708 10.2708 k = 0.5074 0.2674 0.2161 ( 1665 PWs) bands (ev): -27.5562 -27.5562 -11.3238 -11.3238 -11.0113 -11.0113 -10.8923 -10.8923 1.4596 1.4596 4.9024 4.9024 8.5415 8.5415 8.5735 8.5735 10.2899 10.2899 k = 0.5110 0.2568 0.2221 ( 1661 PWs) bands (ev): -27.5561 -27.5561 -11.3234 -11.3234 -11.0118 -11.0118 -10.8931 -10.8931 1.4586 1.4586 4.9124 4.9124 8.5099 8.5099 8.5801 8.5801 10.3203 10.3203 k = 0.5147 0.2462 0.2281 ( 1659 PWs) bands (ev): -27.5560 -27.5560 -11.3228 -11.3228 -11.0125 -11.0125 -10.8942 -10.8942 1.4571 1.4571 4.9264 4.9264 8.4677 8.4677 8.5894 8.5894 10.3604 10.3604 k = 0.5184 0.2356 0.2341 ( 1655 PWs) bands (ev): -27.5559 -27.5559 -11.3220 -11.3220 -11.0134 -11.0134 -10.8956 -10.8956 1.4553 1.4553 4.9443 4.9443 8.4168 8.4168 8.6013 8.6013 10.4082 10.4082 k = 0.5221 0.2250 0.2401 ( 1655 PWs) bands (ev): -27.5557 -27.5557 -11.3211 -11.3211 -11.0144 -11.0144 -10.8973 -10.8973 1.4531 1.4531 4.9661 4.9661 8.3587 8.3587 8.6158 8.6158 10.4615 10.4615 k = 0.5257 0.2144 0.2461 ( 1651 PWs) bands (ev): -27.5555 -27.5555 -11.3201 -11.3201 -11.0157 -11.0157 -10.8993 -10.8993 1.4505 1.4505 4.9917 4.9917 8.2951 8.2951 8.6329 8.6329 10.5184 10.5184 k = 0.5294 0.2038 0.2522 ( 1649 PWs) bands (ev): -27.5552 -27.5552 -11.3189 -11.3189 -11.0171 -11.0171 -10.9015 -10.9015 1.4475 1.4475 5.0211 5.0211 8.2274 8.2274 8.6525 8.6525 10.5770 10.5770 k = 0.5331 0.1932 0.2582 ( 1651 PWs) bands (ev): -27.5550 -27.5550 -11.3176 -11.3176 -11.0187 -11.0187 -10.9039 -10.9039 1.4441 1.4441 5.0542 5.0542 8.1567 8.1567 8.6745 8.6745 10.6353 10.6353 k = 0.5368 0.1825 0.2642 ( 1649 PWs) bands (ev): -27.5547 -27.5547 -11.3162 -11.3162 -11.0205 -11.0205 -10.9066 -10.9066 1.4405 1.4405 5.0909 5.0909 8.0840 8.0840 8.6989 8.6989 10.6916 10.6916 k = 0.5404 0.1719 0.2702 ( 1652 PWs) bands (ev): -27.5545 -27.5545 -11.3147 -11.3147 -11.0224 -11.0224 -10.9094 -10.9094 1.4365 1.4365 5.1312 5.1312 8.0101 8.0101 8.7256 8.7256 10.7443 10.7443 k = 0.5441 0.1613 0.2762 ( 1648 PWs) bands (ev): -27.5541 -27.5541 -11.3131 -11.3131 -11.0244 -11.0244 -10.9123 -10.9123 1.4322 1.4322 5.1748 5.1748 7.9358 7.9358 8.7546 8.7546 10.7917 10.7917 k = 0.5478 0.1507 0.2822 ( 1650 PWs) bands (ev): -27.5538 -27.5538 -11.3115 -11.3115 -11.0266 -11.0266 -10.9154 -10.9154 1.4277 1.4277 5.2218 5.2218 7.8614 7.8614 8.7857 8.7857 10.8320 10.8320 k = 0.5515 0.1401 0.2882 ( 1647 PWs) bands (ev): -27.5534 -27.5534 -11.3098 -11.3098 -11.0289 -11.0289 -10.9186 -10.9186 1.4229 1.4229 5.2718 5.2718 7.7876 7.7876 8.8188 8.8188 10.8637 10.8637 k = 0.5551 0.1295 0.2942 ( 1649 PWs) bands (ev): -27.5531 -27.5531 -11.3082 -11.3082 -11.0313 -11.0313 -10.9219 -10.9219 1.4178 1.4178 5.3249 5.3249 7.7147 7.7147 8.8538 8.8538 10.8850 10.8850 k = 0.5588 0.1189 0.3002 ( 1655 PWs) bands (ev): -27.5527 -27.5527 -11.3065 -11.3065 -11.0338 -11.0338 -10.9252 -10.9252 1.4125 1.4125 5.3809 5.3809 7.6430 7.6430 8.8907 8.8907 10.8947 10.8947 k = 0.5625 0.1083 0.3062 ( 1651 PWs) bands (ev): -27.5524 -27.5524 -11.3048 -11.3048 -11.0363 -11.0363 -10.9285 -10.9285 1.4071 1.4071 5.4395 5.4395 7.5729 7.5729 8.9291 8.9291 10.8919 10.8919 k = 0.5662 0.0976 0.3122 ( 1649 PWs) bands (ev): -27.5520 -27.5520 -11.3032 -11.3032 -11.0388 -11.0388 -10.9318 -10.9318 1.4014 1.4014 5.5005 5.5005 7.5045 7.5045 8.9691 8.9691 10.8766 10.8766 k = 0.5699 0.0870 0.3182 ( 1649 PWs) bands (ev): -27.5516 -27.5516 -11.3016 -11.3016 -11.0413 -11.0413 -10.9350 -10.9350 1.3956 1.3956 5.5637 5.5637 7.4380 7.4380 9.0105 9.0105 10.8496 10.8496 k = 0.5735 0.0764 0.3242 ( 1647 PWs) bands (ev): -27.5512 -27.5512 -11.3001 -11.3001 -11.0437 -11.0437 -10.9382 -10.9382 1.3896 1.3896 5.6289 5.6289 7.3736 7.3736 9.0530 9.0530 10.8126 10.8126 k = 0.5772 0.0658 0.3302 ( 1643 PWs) bands (ev): -27.5508 -27.5508 -11.2987 -11.2987 -11.0461 -11.0461 -10.9413 -10.9413 1.3835 1.3835 5.6958 5.6958 7.3115 7.3115 9.0965 9.0965 10.7674 10.7674 k = 0.5809 0.0552 0.3362 ( 1645 PWs) bands (ev): -27.5504 -27.5504 -11.2975 -11.2975 -11.0484 -11.0484 -10.9443 -10.9443 1.3772 1.3772 5.7641 5.7641 7.2519 7.2519 9.1408 9.1408 10.7160 10.7160 k = 0.5846 0.0446 0.3422 ( 1645 PWs) bands (ev): -27.5500 -27.5500 -11.2964 -11.2964 -11.0505 -11.0505 -10.9472 -10.9472 1.3708 1.3708 5.8334 5.8334 7.1948 7.1948 9.1856 9.1856 10.6604 10.6604 k = 0.5882 0.0340 0.3482 ( 1648 PWs) bands (ev): -27.5497 -27.5497 -11.2955 -11.2955 -11.0525 -11.0525 -10.9500 -10.9500 1.3642 1.3642 5.9034 5.9034 7.1404 7.1404 9.2307 9.2307 10.6022 10.6022 k = 0.5919 0.0233 0.3542 ( 1648 PWs) bands (ev): -27.5493 -27.5493 -11.2947 -11.2947 -11.0544 -11.0544 -10.9526 -10.9526 1.3575 1.3575 5.9736 5.9736 7.0888 7.0888 9.2759 9.2759 10.5429 10.5429 k = 0.5956 0.0127 0.3602 ( 1652 PWs) bands (ev): -27.5490 -27.5490 -11.2941 -11.2941 -11.0560 -11.0560 -10.9550 -10.9550 1.3506 1.3506 6.0435 6.0435 7.0403 7.0403 9.3209 9.3209 10.4837 10.4837 k = 0.5993 0.0021 0.3662 ( 1652 PWs) bands (ev): -27.5487 -27.5487 -11.2937 -11.2937 -11.0573 -11.0573 -10.9572 -10.9572 1.3436 1.3436 6.1125 6.1125 6.9949 6.9949 9.3654 9.3654 10.4258 10.4258 k = 0.6029-0.0085 0.3722 ( 1650 PWs) bands (ev): -27.5484 -27.5484 -11.2935 -11.2935 -11.0585 -11.0585 -10.9593 -10.9593 1.3364 1.3364 6.1802 6.1802 6.9529 6.9529 9.4093 9.4093 10.3701 10.3701 k = 0.6066-0.0191 0.3782 ( 1652 PWs) bands (ev): -27.5482 -27.5482 -11.2934 -11.2934 -11.0594 -11.0594 -10.9611 -10.9611 1.3290 1.3290 6.2456 6.2456 6.9147 6.9147 9.4521 9.4521 10.3175 10.3175 k = 0.6103-0.0297 0.3842 ( 1652 PWs) bands (ev): -27.5479 -27.5479 -11.2935 -11.2935 -11.0600 -11.0600 -10.9628 -10.9628 1.3213 1.3213 6.3079 6.3079 6.8807 6.8807 9.4938 9.4938 10.2688 10.2688 k = 0.6140-0.0403 0.3902 ( 1654 PWs) bands (ev): -27.5477 -27.5477 -11.2938 -11.2938 -11.0604 -11.0604 -10.9642 -10.9642 1.3135 1.3135 6.3658 6.3658 6.8516 6.8516 9.5339 9.5339 10.2245 10.2245 k = 0.6176-0.0509 0.3962 ( 1654 PWs) bands (ev): -27.5475 -27.5475 -11.2941 -11.2941 -11.0605 -11.0605 -10.9654 -10.9654 1.3053 1.3053 6.4180 6.4180 6.8285 6.8285 9.5724 9.5724 10.1854 10.1854 k = 0.6213-0.0616 0.4022 ( 1656 PWs) bands (ev): -27.5474 -27.5474 -11.2945 -11.2945 -11.0604 -11.0604 -10.9664 -10.9664 1.2968 1.2968 6.4624 6.4624 6.8128 6.8128 9.6090 9.6090 10.1519 10.1519 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.6188-0.0686 0.4185 ( 1652 PWs) bands (ev): -27.5473 -27.5473 -11.2950 -11.2950 -11.0600 -11.0600 -10.9672 -10.9672 1.2882 1.2882 6.4983 6.4983 6.8062 6.8062 9.6207 9.6207 10.1483 10.1483 k = 0.6125-0.0650 0.4287 ( 1652 PWs) bands (ev): -27.5473 -27.5473 -11.2949 -11.2949 -11.0598 -11.0598 -10.9677 -10.9677 1.2887 1.2887 6.5027 6.5027 6.8057 6.8057 9.5626 9.5626 10.2101 10.2101 k = 0.6062-0.0613 0.4389 ( 1652 PWs) bands (ev): -27.5472 -27.5472 -11.2948 -11.2948 -11.0595 -11.0595 -10.9684 -10.9684 1.2897 1.2897 6.5100 6.5100 6.8050 6.8050 9.4855 9.4855 10.2935 10.2935 k = 0.6000-0.0577 0.4491 ( 1649 PWs) bands (ev): -27.5472 -27.5472 -11.2946 -11.2946 -11.0592 -11.0592 -10.9693 -10.9693 1.2910 1.2910 6.5200 6.5200 6.8041 6.8041 9.3997 9.3997 10.3880 10.3880 k = 0.5938-0.0541 0.4593 ( 1649 PWs) bands (ev): -27.5472 -27.5472 -11.2944 -11.2944 -11.0587 -11.0587 -10.9705 -10.9705 1.2926 1.2926 6.5326 6.5326 6.8029 6.8029 9.3106 9.3106 10.4885 10.4885 k = 0.5875-0.0505 0.4695 ( 1647 PWs) bands (ev): -27.5471 -27.5471 -11.2941 -11.2941 -11.0581 -11.0581 -10.9719 -10.9719 1.2946 1.2946 6.5478 6.5478 6.8015 6.8015 9.2208 9.2208 10.5923 10.5923 k = 0.5813-0.0469 0.4797 ( 1643 PWs) bands (ev): -27.5470 -27.5470 -11.2938 -11.2938 -11.0574 -11.0574 -10.9735 -10.9735 1.2968 1.2968 6.5651 6.5651 6.7999 6.7999 9.1320 9.1320 10.6980 10.6980 k = 0.5750-0.0433 0.4899 ( 1643 PWs) bands (ev): -27.5470 -27.5470 -11.2935 -11.2935 -11.0567 -11.0567 -10.9753 -10.9753 1.2993 1.2993 6.5844 6.5844 6.7982 6.7982 9.0452 9.0452 10.8046 10.8046 k = 0.5687-0.0397 0.5001 ( 1647 PWs) bands (ev): -27.5469 -27.5469 -11.2931 -11.2931 -11.0560 -11.0560 -10.9773 -10.9773 1.3019 1.3019 6.6053 6.6053 6.7964 6.7964 8.9614 8.9614 10.9113 10.9113 k = 0.5625-0.0361 0.5103 ( 1650 PWs) bands (ev): -27.5469 -27.5469 -11.2928 -11.2928 -11.0551 -11.0551 -10.9793 -10.9793 1.3047 1.3047 6.6274 6.6274 6.7945 6.7945 8.8813 8.8813 11.0177 11.0177 k = 0.5563-0.0325 0.5205 ( 1647 PWs) bands (ev): -27.5468 -27.5468 -11.2924 -11.2924 -11.0543 -11.0543 -10.9813 -10.9813 1.3075 1.3075 6.6502 6.6502 6.7927 6.7927 8.8056 8.8056 11.1232 11.1232 k = 0.5500-0.0289 0.5307 ( 1647 PWs) bands (ev): -27.5467 -27.5467 -11.2921 -11.2921 -11.0535 -11.0535 -10.9834 -10.9834 1.3104 1.3104 6.6732 6.6732 6.7911 6.7911 8.7349 8.7349 11.2274 11.2274 k = 0.5437-0.0253 0.5409 ( 1641 PWs) bands (ev): -27.5467 -27.5467 -11.2917 -11.2917 -11.0526 -11.0526 -10.9854 -10.9854 1.3132 1.3132 6.6957 6.6957 6.7896 6.7896 8.6701 8.6701 11.3298 11.3298 k = 0.5375-0.0217 0.5511 ( 1641 PWs) bands (ev): -27.5466 -27.5466 -11.2914 -11.2914 -11.0519 -11.0519 -10.9872 -10.9872 1.3159 1.3159 6.7170 6.7170 6.7884 6.7884 8.6119 8.6119 11.4298 11.4298 k = 0.5312-0.0180 0.5613 ( 1638 PWs) bands (ev): -27.5465 -27.5465 -11.2911 -11.2911 -11.0512 -11.0512 -10.9889 -10.9889 1.3184 1.3184 6.7362 6.7362 6.7877 6.7877 8.5610 8.5610 11.5267 11.5267 k = 0.5250-0.0144 0.5715 ( 1638 PWs) bands (ev): -27.5465 -27.5465 -11.2908 -11.2908 -11.0506 -11.0506 -10.9904 -10.9904 1.3206 1.3206 6.7524 6.7524 6.7877 6.7877 8.5182 8.5182 11.6195 11.6195 k = 0.5188-0.0108 0.5818 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2906 -11.2906 -11.0501 -11.0501 -10.9916 -10.9916 1.3225 1.3225 6.7645 6.7645 6.7891 6.7891 8.4842 8.4842 11.7067 11.7067 k = 0.5125-0.0072 0.5920 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2905 -11.2905 -11.0498 -11.0498 -10.9925 -10.9925 1.3240 1.3240 6.7717 6.7717 6.7918 6.7918 8.4596 8.4596 11.7858 11.7858 k = 0.5062-0.0036 0.6022 ( 1638 PWs) bands (ev): -27.5464 -27.5464 -11.2904 -11.2904 -11.0496 -11.0496 -10.9931 -10.9931 1.3249 1.3249 6.7750 6.7750 6.7946 6.7946 8.4447 8.4447 11.8515 11.8515 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -27.5463 -27.5463 -11.2903 -11.2903 -11.0496 -11.0496 -10.9932 -10.9932 1.3253 1.3253 6.7760 6.7760 6.7956 6.7956 8.4397 8.4397 11.8865 11.8865 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -27.5463 -27.5463 -11.2903 -11.2903 -11.0496 -11.0496 -10.9932 -10.9932 1.3253 1.3253 6.7760 6.7760 6.7956 6.7956 8.4397 8.4397 11.8865 11.8865 k = 0.5000 0.0074 0.6019 ( 1636 PWs) bands (ev): -27.5464 -27.5464 -11.2904 -11.2904 -11.0497 -11.0497 -10.9930 -10.9930 1.3255 1.3255 6.7729 6.7729 6.7941 6.7941 8.4455 8.4455 11.8453 11.8453 k = 0.5000 0.0148 0.5914 ( 1636 PWs) bands (ev): -27.5464 -27.5464 -11.2903 -11.2903 -11.0499 -11.0499 -10.9922 -10.9922 1.3261 1.3261 6.7576 6.7576 6.7954 6.7954 8.4623 8.4623 11.7617 11.7617 k = 0.5000 0.0222 0.5810 ( 1638 PWs) bands (ev): -27.5465 -27.5465 -11.2903 -11.2903 -11.0504 -11.0504 -10.9910 -10.9910 1.3273 1.3273 6.7283 6.7283 6.8025 6.8025 8.4893 8.4893 11.6703 11.6703 k = 0.5000 0.0296 0.5705 ( 1638 PWs) bands (ev): -27.5466 -27.5466 -11.2903 -11.2903 -11.0509 -11.0509 -10.9893 -10.9893 1.3288 1.3288 6.6878 6.6878 6.8139 6.8139 8.5247 8.5247 11.5790 11.5790 k = 0.5000 0.0370 0.5600 ( 1638 PWs) bands (ev): -27.5468 -27.5468 -11.2903 -11.2903 -11.0515 -11.0515 -10.9873 -10.9873 1.3308 1.3308 6.6382 6.6382 6.8291 6.8291 8.5668 8.5668 11.4906 11.4906 k = 0.5000 0.0444 0.5496 ( 1642 PWs) bands (ev): -27.5469 -27.5469 -11.2904 -11.2904 -11.0520 -11.0520 -10.9849 -10.9849 1.3332 1.3332 6.5813 6.5813 6.8477 6.8477 8.6135 8.6135 11.4069 11.4069 k = 0.5000 0.0518 0.5391 ( 1640 PWs) bands (ev): -27.5471 -27.5471 -11.2904 -11.2904 -11.0525 -11.0525 -10.9823 -10.9823 1.3360 1.3360 6.5185 6.5185 6.8698 6.8698 8.6630 8.6630 11.3290 11.3290 k = 0.5000 0.0592 0.5286 ( 1642 PWs) bands (ev): -27.5474 -27.5474 -11.2906 -11.2906 -11.0529 -11.0529 -10.9794 -10.9794 1.3392 1.3392 6.4512 6.4512 6.8953 6.8953 8.7132 8.7132 11.2582 11.2582 k = 0.5000 0.0666 0.5182 ( 1642 PWs) bands (ev): -27.5476 -27.5476 -11.2908 -11.2908 -11.0531 -11.0531 -10.9763 -10.9763 1.3427 1.3427 6.3806 6.3806 6.9241 6.9241 8.7624 8.7624 11.1953 11.1953 k = 0.5000 0.0740 0.5077 ( 1648 PWs) bands (ev): -27.5479 -27.5479 -11.2911 -11.2911 -11.0531 -11.0531 -10.9732 -10.9732 1.3465 1.3465 6.3075 6.3075 6.9562 6.9562 8.8090 8.8090 11.1414 11.1414 k = 0.5000 0.0814 0.4972 ( 1648 PWs) bands (ev): -27.5482 -27.5482 -11.2916 -11.2916 -11.0528 -11.0528 -10.9698 -10.9698 1.3507 1.3507 6.2329 6.2329 6.9916 6.9916 8.8513 8.8513 11.0973 11.0973 k = 0.5000 0.0888 0.4868 ( 1648 PWs) bands (ev): -27.5485 -27.5485 -11.2921 -11.2921 -11.0524 -11.0524 -10.9664 -10.9664 1.3551 1.3551 6.1574 6.1574 7.0301 7.0301 8.8881 8.8881 11.0637 11.0637 k = 0.5000 0.0962 0.4763 ( 1652 PWs) bands (ev): -27.5489 -27.5489 -11.2928 -11.2928 -11.0517 -11.0517 -10.9629 -10.9629 1.3598 1.3598 6.0815 6.0815 7.0719 7.0719 8.9183 8.9183 11.0411 11.0411 k = 0.5000 0.1036 0.4658 ( 1650 PWs) bands (ev): -27.5492 -27.5492 -11.2936 -11.2936 -11.0507 -11.0507 -10.9593 -10.9593 1.3647 1.3647 6.0058 6.0058 7.1168 7.1168 8.9412 8.9412 11.0299 11.0299 k = 0.5000 0.1110 0.4554 ( 1650 PWs) bands (ev): -27.5496 -27.5496 -11.2946 -11.2946 -11.0495 -11.0495 -10.9556 -10.9556 1.3698 1.3698 5.9307 5.9307 7.1647 7.1647 8.9563 8.9563 11.0299 11.0299 k = 0.5000 0.1184 0.4449 ( 1648 PWs) bands (ev): -27.5500 -27.5500 -11.2957 -11.2957 -11.0480 -11.0480 -10.9519 -10.9519 1.3750 1.3750 5.8566 5.8566 7.2156 7.2156 8.9637 8.9637 11.0405 11.0405 k = 0.5000 0.1258 0.4344 ( 1644 PWs) bands (ev): -27.5503 -27.5503 -11.2969 -11.2969 -11.0464 -11.0464 -10.9482 -10.9482 1.3803 1.3803 5.7838 5.7838 7.2694 7.2694 8.9638 8.9638 11.0608 11.0609 k = 0.5000 0.1332 0.4240 ( 1642 PWs) bands (ev): -27.5507 -27.5507 -11.2982 -11.2982 -11.0445 -11.0445 -10.9445 -10.9445 1.3857 1.3857 5.7126 5.7126 7.3259 7.3259 8.9571 8.9571 11.0898 11.0898 k = 0.5000 0.1406 0.4135 ( 1644 PWs) bands (ev): -27.5511 -27.5511 -11.2997 -11.2997 -11.0425 -11.0425 -10.9408 -10.9408 1.3912 1.3912 5.6432 5.6432 7.3852 7.3852 8.9447 8.9447 11.1259 11.1259 k = 0.5000 0.1480 0.4030 ( 1644 PWs) bands (ev): -27.5515 -27.5515 -11.3012 -11.3012 -11.0404 -11.0404 -10.9371 -10.9371 1.3966 1.3966 5.5758 5.5758 7.4469 7.4469 8.9274 8.9274 11.1336 11.1336 k = 0.5000 0.1554 0.3925 ( 1640 PWs) bands (ev): -27.5519 -27.5519 -11.3028 -11.3028 -11.0381 -11.0381 -10.9334 -10.9334 1.4021 1.4021 5.5108 5.5108 7.5111 7.5111 8.9063 8.9063 11.0948 11.0948 k = 0.5000 0.1628 0.3821 ( 1644 PWs) bands (ev): -27.5523 -27.5523 -11.3045 -11.3045 -11.0358 -11.0358 -10.9298 -10.9298 1.4074 1.4074 5.4483 5.4483 7.5775 7.5775 8.8823 8.8823 11.0543 11.0543 k = 0.5000 0.1702 0.3716 ( 1648 PWs) bands (ev): -27.5527 -27.5527 -11.3062 -11.3062 -11.0335 -11.0335 -10.9262 -10.9262 1.4126 1.4126 5.3884 5.3884 7.6458 7.6458 8.8563 8.8563 11.0118 11.0118 k = 0.5000 0.1776 0.3611 ( 1652 PWs) bands (ev): -27.5531 -27.5531 -11.3079 -11.3079 -11.0312 -11.0312 -10.9227 -10.9227 1.4177 1.4177 5.3314 5.3314 7.7160 7.7160 8.8291 8.8291 10.9670 10.9670 k = 0.5000 0.1850 0.3507 ( 1652 PWs) bands (ev): -27.5534 -27.5534 -11.3097 -11.3097 -11.0289 -11.0289 -10.9193 -10.9193 1.4227 1.4227 5.2773 5.2773 7.7876 7.7876 8.8014 8.8014 10.9196 10.9196 k = 0.5000 0.1925 0.3402 ( 1648 PWs) bands (ev): -27.5538 -27.5538 -11.3113 -11.3113 -11.0267 -11.0267 -10.9159 -10.9159 1.4275 1.4275 5.2264 5.2264 7.8605 7.8605 8.7738 8.7738 10.8693 10.8693 k = 0.5000 0.1999 0.3297 ( 1650 PWs) bands (ev): -27.5541 -27.5541 -11.3130 -11.3130 -11.0245 -11.0245 -10.9127 -10.9127 1.4320 1.4320 5.1787 5.1787 7.9340 7.9340 8.7468 8.7468 10.8162 10.8162 k = 0.5000 0.2073 0.3193 ( 1646 PWs) bands (ev): -27.5544 -27.5544 -11.3146 -11.3146 -11.0225 -11.0225 -10.9097 -10.9097 1.4363 1.4363 5.1344 5.1344 8.0079 8.0079 8.7207 8.7207 10.7604 10.7604 k = 0.5000 0.2147 0.3088 ( 1644 PWs) bands (ev): -27.5547 -27.5547 -11.3161 -11.3161 -11.0205 -11.0205 -10.9068 -10.9068 1.4403 1.4403 5.0936 5.0936 8.0814 8.0814 8.6960 8.6960 10.7022 10.7022 k = 0.5000 0.2221 0.2983 ( 1646 PWs) bands (ev): -27.5550 -27.5550 -11.3175 -11.3175 -11.0188 -11.0188 -10.9041 -10.9041 1.4440 1.4440 5.0564 5.0564 8.1540 8.1540 8.6730 8.6730 10.6424 10.6424 k = 0.5000 0.2295 0.2879 ( 1650 PWs) bands (ev): -27.5552 -27.5552 -11.3188 -11.3188 -11.0172 -11.0172 -10.9016 -10.9016 1.4473 1.4473 5.0228 5.0228 8.2248 8.2248 8.6518 8.6518 10.5819 10.5819 k = 0.5000 0.2369 0.2774 ( 1654 PWs) bands (ev): -27.5555 -27.5555 -11.3200 -11.3200 -11.0157 -11.0157 -10.8994 -10.8994 1.4503 1.4503 4.9930 4.9930 8.2927 8.2927 8.6327 8.6327 10.5220 10.5220 k = 0.5000 0.2443 0.2669 ( 1654 PWs) bands (ev): -27.5557 -27.5557 -11.3211 -11.3211 -11.0145 -11.0145 -10.8974 -10.8974 1.4530 1.4530 4.9670 4.9670 8.3567 8.3567 8.6159 8.6159 10.4641 10.4641 k = 0.5000 0.2517 0.2565 ( 1656 PWs) bands (ev): -27.5558 -27.5558 -11.3220 -11.3220 -11.0134 -11.0134 -10.8957 -10.8957 1.4552 1.4552 4.9450 4.9450 8.4152 8.4152 8.6015 8.6015 10.4100 10.4100 k = 0.5000 0.2591 0.2460 ( 1658 PWs) bands (ev): -27.5560 -27.5560 -11.3228 -11.3228 -11.0125 -11.0125 -10.8942 -10.8942 1.4571 1.4571 4.9268 4.9268 8.4666 8.4666 8.5896 8.5896 10.3616 10.3616 k = 0.5000 0.2665 0.2355 ( 1658 PWs) bands (ev): -27.5561 -27.5561 -11.3234 -11.3234 -11.0118 -11.0118 -10.8931 -10.8931 1.4586 1.4586 4.9127 4.9127 8.5092 8.5092 8.5802 8.5802 10.3210 10.3210 k = 0.5000 0.2739 0.2251 ( 1664 PWs) bands (ev): -27.5562 -27.5562 -11.3238 -11.3238 -11.0113 -11.0113 -10.8923 -10.8923 1.4596 1.4596 4.9025 4.9025 8.5411 8.5411 8.5735 8.5735 10.2902 10.2902 k = 0.5000 0.2813 0.2146 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3241 -11.3241 -11.0111 -11.0111 -10.8919 -10.8919 1.4602 1.4602 4.8965 4.8965 8.5608 8.5608 8.5698 8.5698 10.2709 10.2709 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3242 -11.3242 -11.0110 -11.0110 -10.8917 -10.8917 1.4604 1.4604 4.8944 4.8944 8.5660 8.5660 8.5699 8.5699 10.2644 10.2644 k = 0.5000 0.2887 0.2041 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3242 -11.3242 -11.0110 -11.0110 -10.8917 -10.8917 1.4604 1.4604 4.8944 4.8944 8.5660 8.5660 8.5699 8.5699 10.2644 10.2644 k = 0.4963 0.2866 0.2161 ( 1676 PWs) bands (ev): -27.5563 -27.5563 -11.3241 -11.3241 -11.0111 -11.0111 -10.8919 -10.8919 1.4602 1.4602 4.8964 4.8964 8.5608 8.5608 8.5698 8.5698 10.2708 10.2708 k = 0.4926 0.2844 0.2281 ( 1665 PWs) bands (ev): -27.5562 -27.5562 -11.3238 -11.3238 -11.0113 -11.0113 -10.8923 -10.8923 1.4596 1.4596 4.9024 4.9024 8.5415 8.5415 8.5735 8.5735 10.2899 10.2899 k = 0.4890 0.2823 0.2401 ( 1661 PWs) bands (ev): -27.5561 -27.5561 -11.3234 -11.3234 -11.0118 -11.0118 -10.8931 -10.8931 1.4586 1.4586 4.9124 4.9124 8.5099 8.5099 8.5801 8.5801 10.3203 10.3203 k = 0.4853 0.2802 0.2522 ( 1659 PWs) bands (ev): -27.5560 -27.5560 -11.3228 -11.3228 -11.0125 -11.0125 -10.8942 -10.8942 1.4571 1.4571 4.9264 4.9264 8.4677 8.4677 8.5894 8.5894 10.3604 10.3604 k = 0.4816 0.2781 0.2642 ( 1655 PWs) bands (ev): -27.5559 -27.5559 -11.3220 -11.3220 -11.0134 -11.0134 -10.8956 -10.8956 1.4553 1.4553 4.9443 4.9443 8.4168 8.4168 8.6013 8.6013 10.4082 10.4082 k = 0.4779 0.2759 0.2762 ( 1655 PWs) bands (ev): -27.5557 -27.5557 -11.3211 -11.3211 -11.0144 -11.0144 -10.8973 -10.8973 1.4531 1.4531 4.9661 4.9661 8.3587 8.3587 8.6158 8.6158 10.4615 10.4615 k = 0.4743 0.2738 0.2882 ( 1651 PWs) bands (ev): -27.5555 -27.5555 -11.3201 -11.3201 -11.0157 -11.0157 -10.8993 -10.8993 1.4505 1.4505 4.9917 4.9917 8.2951 8.2951 8.6329 8.6329 10.5184 10.5184 k = 0.4706 0.2717 0.3002 ( 1649 PWs) bands (ev): -27.5552 -27.5552 -11.3189 -11.3189 -11.0171 -11.0171 -10.9015 -10.9015 1.4475 1.4475 5.0211 5.0211 8.2274 8.2274 8.6525 8.6525 10.5770 10.5770 k = 0.4669 0.2696 0.3122 ( 1651 PWs) bands (ev): -27.5550 -27.5550 -11.3176 -11.3176 -11.0187 -11.0187 -10.9039 -10.9039 1.4441 1.4441 5.0542 5.0542 8.1567 8.1567 8.6745 8.6745 10.6353 10.6353 k = 0.4632 0.2674 0.3242 ( 1649 PWs) bands (ev): -27.5547 -27.5547 -11.3162 -11.3162 -11.0205 -11.0205 -10.9066 -10.9066 1.4405 1.4405 5.0909 5.0909 8.0840 8.0840 8.6989 8.6989 10.6916 10.6916 k = 0.4596 0.2653 0.3362 ( 1652 PWs) bands (ev): -27.5545 -27.5545 -11.3147 -11.3147 -11.0224 -11.0224 -10.9094 -10.9094 1.4365 1.4365 5.1312 5.1312 8.0101 8.0101 8.7256 8.7256 10.7443 10.7443 k = 0.4559 0.2632 0.3482 ( 1648 PWs) bands (ev): -27.5541 -27.5541 -11.3131 -11.3131 -11.0244 -11.0244 -10.9123 -10.9123 1.4322 1.4322 5.1748 5.1748 7.9358 7.9358 8.7546 8.7546 10.7917 10.7917 k = 0.4522 0.2611 0.3602 ( 1650 PWs) bands (ev): -27.5538 -27.5538 -11.3115 -11.3115 -11.0266 -11.0266 -10.9154 -10.9154 1.4277 1.4277 5.2218 5.2218 7.8614 7.8614 8.7857 8.7857 10.8320 10.8320 k = 0.4485 0.2590 0.3722 ( 1647 PWs) bands (ev): -27.5534 -27.5534 -11.3098 -11.3098 -11.0289 -11.0289 -10.9186 -10.9186 1.4229 1.4229 5.2718 5.2718 7.7876 7.7876 8.8188 8.8188 10.8637 10.8637 k = 0.4449 0.2568 0.3842 ( 1649 PWs) bands (ev): -27.5531 -27.5531 -11.3082 -11.3082 -11.0313 -11.0313 -10.9219 -10.9219 1.4178 1.4178 5.3249 5.3249 7.7147 7.7147 8.8538 8.8538 10.8850 10.8850 k = 0.4412 0.2547 0.3962 ( 1655 PWs) bands (ev): -27.5527 -27.5527 -11.3065 -11.3065 -11.0338 -11.0338 -10.9252 -10.9252 1.4125 1.4125 5.3809 5.3809 7.6430 7.6430 8.8907 8.8907 10.8947 10.8947 k = 0.4375 0.2526 0.4082 ( 1651 PWs) bands (ev): -27.5524 -27.5524 -11.3048 -11.3048 -11.0363 -11.0363 -10.9285 -10.9285 1.4071 1.4071 5.4395 5.4395 7.5729 7.5729 8.9291 8.9291 10.8919 10.8919 k = 0.4338 0.2505 0.4203 ( 1649 PWs) bands (ev): -27.5520 -27.5520 -11.3032 -11.3032 -11.0388 -11.0388 -10.9318 -10.9318 1.4014 1.4014 5.5005 5.5005 7.5045 7.5045 8.9691 8.9691 10.8766 10.8766 k = 0.4301 0.2483 0.4323 ( 1649 PWs) bands (ev): -27.5516 -27.5516 -11.3016 -11.3016 -11.0413 -11.0413 -10.9350 -10.9350 1.3956 1.3956 5.5637 5.5637 7.4380 7.4380 9.0105 9.0105 10.8496 10.8496 k = 0.4265 0.2462 0.4443 ( 1647 PWs) bands (ev): -27.5512 -27.5512 -11.3001 -11.3001 -11.0437 -11.0437 -10.9382 -10.9382 1.3896 1.3896 5.6289 5.6289 7.3736 7.3736 9.0530 9.0530 10.8126 10.8126 k = 0.4228 0.2441 0.4563 ( 1643 PWs) bands (ev): -27.5508 -27.5508 -11.2987 -11.2987 -11.0461 -11.0461 -10.9413 -10.9413 1.3835 1.3835 5.6958 5.6958 7.3115 7.3115 9.0965 9.0965 10.7674 10.7674 k = 0.4191 0.2420 0.4683 ( 1645 PWs) bands (ev): -27.5504 -27.5504 -11.2975 -11.2975 -11.0484 -11.0484 -10.9443 -10.9443 1.3772 1.3772 5.7641 5.7641 7.2519 7.2519 9.1408 9.1408 10.7160 10.7160 k = 0.4154 0.2399 0.4803 ( 1645 PWs) bands (ev): -27.5500 -27.5500 -11.2964 -11.2964 -11.0505 -11.0505 -10.9472 -10.9472 1.3708 1.3708 5.8334 5.8334 7.1948 7.1948 9.1856 9.1856 10.6604 10.6604 k = 0.4118 0.2377 0.4923 ( 1648 PWs) bands (ev): -27.5497 -27.5497 -11.2955 -11.2955 -11.0525 -11.0525 -10.9500 -10.9500 1.3642 1.3642 5.9034 5.9034 7.1404 7.1404 9.2307 9.2307 10.6022 10.6022 k = 0.4081 0.2356 0.5043 ( 1648 PWs) bands (ev): -27.5493 -27.5493 -11.2947 -11.2947 -11.0544 -11.0544 -10.9526 -10.9526 1.3575 1.3575 5.9736 5.9736 7.0888 7.0888 9.2759 9.2759 10.5429 10.5429 k = 0.4044 0.2335 0.5163 ( 1652 PWs) bands (ev): -27.5490 -27.5490 -11.2941 -11.2941 -11.0560 -11.0560 -10.9550 -10.9550 1.3506 1.3506 6.0435 6.0435 7.0403 7.0403 9.3209 9.3209 10.4837 10.4837 k = 0.4007 0.2314 0.5283 ( 1652 PWs) bands (ev): -27.5487 -27.5487 -11.2937 -11.2937 -11.0573 -11.0573 -10.9572 -10.9572 1.3436 1.3436 6.1125 6.1125 6.9949 6.9949 9.3654 9.3654 10.4258 10.4258 k = 0.3971 0.2292 0.5403 ( 1650 PWs) bands (ev): -27.5484 -27.5484 -11.2935 -11.2935 -11.0585 -11.0585 -10.9593 -10.9593 1.3364 1.3364 6.1802 6.1802 6.9529 6.9529 9.4093 9.4093 10.3701 10.3701 k = 0.3934 0.2271 0.5523 ( 1652 PWs) bands (ev): -27.5482 -27.5482 -11.2934 -11.2934 -11.0594 -11.0594 -10.9611 -10.9611 1.3290 1.3290 6.2456 6.2456 6.9147 6.9147 9.4521 9.4521 10.3175 10.3175 k = 0.3897 0.2250 0.5643 ( 1652 PWs) bands (ev): -27.5479 -27.5479 -11.2935 -11.2935 -11.0600 -11.0600 -10.9628 -10.9628 1.3213 1.3213 6.3079 6.3079 6.8807 6.8807 9.4938 9.4938 10.2688 10.2688 k = 0.3860 0.2229 0.5764 ( 1654 PWs) bands (ev): -27.5477 -27.5477 -11.2938 -11.2938 -11.0604 -11.0604 -10.9642 -10.9642 1.3135 1.3135 6.3658 6.3658 6.8516 6.8516 9.5339 9.5339 10.2245 10.2245 k = 0.3824 0.2208 0.5884 ( 1654 PWs) bands (ev): -27.5475 -27.5475 -11.2941 -11.2941 -11.0605 -11.0605 -10.9654 -10.9654 1.3053 1.3053 6.4180 6.4180 6.8285 6.8285 9.5724 9.5724 10.1854 10.1854 k = 0.3787 0.2186 0.6004 ( 1656 PWs) bands (ev): -27.5474 -27.5474 -11.2945 -11.2945 -11.0604 -11.0604 -10.9664 -10.9664 1.2968 1.2968 6.4624 6.4624 6.8128 6.8128 9.6090 9.6090 10.1519 10.1519 k = 0.3750 0.2165 0.6124 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.6250-0.0722 0.4082 ( 1666 PWs) bands (ev): -27.5473 -27.5473 -11.2951 -11.2951 -11.0601 -11.0601 -10.9672 -10.9672 1.2879 1.2879 6.4968 6.4968 6.8063 6.8063 9.6435 9.6435 10.1243 10.1243 k = 0.6188-0.0830 0.4082 ( 1654 PWs) bands (ev): -27.5471 -27.5471 -11.2959 -11.2959 -11.0592 -11.0592 -10.9681 -10.9681 1.2722 1.2722 6.5453 6.5453 6.8043 6.8043 9.7017 9.7017 10.0877 10.0877 k = 0.6125-0.0938 0.4082 ( 1654 PWs) bands (ev): -27.5470 -27.5470 -11.2969 -11.2969 -11.0583 -11.0583 -10.9688 -10.9688 1.2558 1.2558 6.5921 6.5921 6.8031 6.8031 9.7626 9.7626 10.0615 10.0615 k = 0.6062-0.1046 0.4082 ( 1654 PWs) bands (ev): -27.5469 -27.5469 -11.2979 -11.2979 -11.0574 -11.0574 -10.9693 -10.9693 1.2391 1.2391 6.6365 6.6365 6.8027 6.8027 9.8261 9.8261 10.0461 10.0461 k = 0.6000-0.1155 0.4082 ( 1650 PWs) bands (ev): -27.5468 -27.5468 -11.2989 -11.2989 -11.0564 -11.0564 -10.9696 -10.9696 1.2222 1.2222 6.6781 6.6781 6.8028 6.8028 9.8922 9.8922 10.0418 10.0418 k = 0.5938-0.1263 0.4082 ( 1652 PWs) bands (ev): -27.5468 -27.5468 -11.2999 -11.2999 -11.0554 -11.0554 -10.9696 -10.9696 1.2053 1.2053 6.7162 6.7162 6.8035 6.8035 9.9606 9.9606 10.0488 10.0488 k = 0.5875-0.1371 0.4082 ( 1654 PWs) bands (ev): -27.5467 -27.5467 -11.3010 -11.3010 -11.0546 -11.0546 -10.9695 -10.9695 1.1887 1.1887 6.7506 6.7506 6.8049 6.8049 10.0312 10.0312 10.0676 10.0676 k = 0.5813-0.1479 0.4082 ( 1654 PWs) bands (ev): -27.5467 -27.5467 -11.3021 -11.3021 -11.0537 -11.0537 -10.9692 -10.9692 1.1725 1.1725 6.7807 6.7807 6.8071 6.8071 10.0938 10.0938 10.1078 10.1078 k = 0.5750-0.1588 0.4082 ( 1656 PWs) bands (ev): -27.5466 -27.5466 -11.3031 -11.3031 -11.0530 -11.0530 -10.9687 -10.9687 1.1569 1.1569 6.8019 6.8019 6.8144 6.8144 10.1361 10.1361 10.1816 10.1816 k = 0.5687-0.1696 0.4082 ( 1652 PWs) bands (ev): -27.5466 -27.5466 -11.3041 -11.3041 -11.0524 -11.0524 -10.9680 -10.9680 1.1420 1.1420 6.8075 6.8075 6.8338 6.8338 10.1873 10.1873 10.2590 10.2590 k = 0.5625-0.1804 0.4082 ( 1652 PWs) bands (ev): -27.5466 -27.5466 -11.3051 -11.3051 -11.0518 -11.0518 -10.9672 -10.9672 1.1279 1.1279 6.8102 6.8102 6.8527 6.8527 10.2483 10.2483 10.3385 10.3385 k = 0.5563-0.1912 0.4082 ( 1644 PWs) bands (ev): -27.5465 -27.5465 -11.3060 -11.3060 -11.0513 -11.0513 -10.9663 -10.9663 1.1149 1.1149 6.8124 6.8124 6.8686 6.8686 10.3184 10.3184 10.4197 10.4197 k = 0.5500-0.2021 0.4082 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3069 -11.3069 -11.0510 -11.0510 -10.9655 -10.9655 1.1029 1.1029 6.8145 6.8145 6.8815 6.8815 10.3967 10.3967 10.5023 10.5023 k = 0.5437-0.2129 0.4082 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3076 -11.3076 -11.0507 -11.0507 -10.9646 -10.9646 1.0921 1.0921 6.8165 6.8165 6.8919 6.8919 10.4821 10.4821 10.5858 10.5858 k = 0.5375-0.2237 0.4082 ( 1648 PWs) bands (ev): -27.5465 -27.5465 -11.3083 -11.3083 -11.0505 -11.0505 -10.9637 -10.9637 1.0825 1.0825 6.8184 6.8184 6.8999 6.8999 10.5732 10.5732 10.6696 10.6696 k = 0.5312-0.2345 0.4082 ( 1656 PWs) bands (ev): -27.5465 -27.5465 -11.3090 -11.3090 -11.0503 -11.0503 -10.9630 -10.9630 1.0743 1.0743 6.8200 6.8200 6.9060 6.9060 10.6681 10.6681 10.7528 10.7528 k = 0.5250-0.2454 0.4082 ( 1650 PWs) bands (ev): -27.5465 -27.5465 -11.3095 -11.3095 -11.0502 -11.0502 -10.9623 -10.9623 1.0676 1.0676 6.8214 6.8214 6.9106 6.9106 10.7643 10.7643 10.8336 10.8336 k = 0.5188-0.2562 0.4082 ( 1656 PWs) bands (ev): -27.5465 -27.5465 -11.3099 -11.3099 -11.0501 -11.0501 -10.9617 -10.9617 1.0622 1.0622 6.8225 6.8225 6.9138 6.9138 10.8575 10.8575 10.9097 10.9097 k = 0.5125-0.2670 0.4082 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3102 -11.3102 -11.0501 -11.0501 -10.9614 -10.9614 1.0584 1.0584 6.8234 6.8234 6.9159 6.9159 10.9398 10.9398 10.9768 10.9768 k = 0.5062-0.2778 0.4082 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3104 -11.3104 -11.0500 -11.0500 -10.9611 -10.9611 1.0561 1.0561 6.8239 6.8239 6.9171 6.9171 10.9978 10.9978 11.0281 11.0281 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -27.5466 -27.5466 -11.3104 -11.3104 -11.0500 -11.0500 -10.9610 -10.9610 1.0553 1.0553 6.8240 6.8240 6.9175 6.9175 11.0185 11.0185 11.0490 11.0490 Writing output data file KH.save init_run : 0.08s CPU 0.22s WALL ( 1 calls) electrons : 32.26s CPU 33.18s 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 : 32.26s CPU 33.18s 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 : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 368 calls) cegterg : 30.33s CPU 30.94s WALL ( 447 calls) Called by sum_band: Called by *egterg: h_psi : 13.77s CPU 14.11s WALL ( 7842 calls) s_psi : 0.37s CPU 0.39s WALL ( 7842 calls) g_psi : 0.02s CPU 0.04s WALL ( 7027 calls) cdiaghg : 15.08s CPU 15.29s WALL ( 7395 calls) cegterg:over : 0.91s CPU 0.91s WALL ( 7027 calls) cegterg:upda : 0.64s CPU 0.77s WALL ( 7027 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 1293 calls) cdiaghg:chol : 0.83s CPU 0.82s WALL ( 7395 calls) cdiaghg:inve : 0.12s CPU 0.18s WALL ( 7395 calls) cdiaghg:para : 1.03s CPU 1.12s WALL ( 14790 calls) Called by h_psi: h_psi:vloc : 12.78s CPU 13.13s WALL ( 7842 calls) h_psi:vnl : 0.96s CPU 0.95s WALL ( 7842 calls) add_vuspsi : 0.42s CPU 0.48s WALL ( 7842 calls) General routines calbec : 0.52s CPU 0.45s WALL ( 7842 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.87s CPU 12.15s WALL ( 298516 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.07s WALL ( 736 calls) Parallel routines fft_scatter : 5.86s CPU 5.98s WALL ( 298539 calls) PWSCF : 37.60s CPU 47.85s WALL This run was terminated on: 19:47:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=