Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:50 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: ./RbF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 6 799 390 65 Max 35 22 7 803 407 68 Sum 1237 769 241 28811 14331 2397 bravais-lattice index = 14 lattice parameter (alat) = 7.5364 a.u. unit-cell volume = 302.6731 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.536383 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 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= 373 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0026810 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0026810 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0026810 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0026810 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0026810 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0026810 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0026810 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0026810 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0026810 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0026810 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0026810 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0026810 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0026810 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0026810 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0026810 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0026810 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0026810 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0026810 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0026810 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0026810 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0026810 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0026810 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0026810 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0026810 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0026810 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0026810 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0026810 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026810 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0026810 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0026810 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0026810 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0026810 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0026810 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0026810 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0026810 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0026810 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0026810 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0026810 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0026810 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0026810 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0026810 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0026810 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0026810 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0026810 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0026810 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0026810 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0026810 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0026810 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0026810 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0026810 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0026810 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0026810 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0026810 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0026810 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0026810 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0026810 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0026810 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0026810 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0026810 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0026810 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0026810 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0026810 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0026810 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0026810 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0026810 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0026810 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0026810 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0026810 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0026810 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0026810 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0026810 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0026810 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0026810 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0026810 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0026810 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0026810 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0026810 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0026810 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0026810 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0026810 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0026810 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0026810 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 87) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026810 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026810 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026810 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026810 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026810 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026810 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026810 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026810 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026810 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026810 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026810 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026810 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026810 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026810 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026810 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026810 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026810 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026810 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026810 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 109) = ( 0.3687500 0.2128979 0.6021662), wk = 0.0026810 k( 110) = ( 0.3625000 0.2092895 0.5919600), wk = 0.0026810 k( 111) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0026810 k( 112) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0026810 k( 113) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0026810 k( 114) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0026810 k( 115) = ( 0.3312500 0.1912473 0.5409290), wk = 0.0026810 k( 116) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0026810 k( 117) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0026810 k( 118) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0026810 k( 119) = ( 0.3062500 0.1768135 0.5001042), wk = 0.0026810 k( 120) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0026810 k( 121) = ( 0.2937500 0.1695966 0.4796917), wk = 0.0026810 k( 122) = ( 0.2875000 0.1659882 0.4694855), wk = 0.0026810 k( 123) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0026810 k( 124) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0026810 k( 125) = ( 0.2687500 0.1551629 0.4388669), wk = 0.0026810 k( 126) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0026810 k( 127) = ( 0.2562500 0.1479460 0.4184545), wk = 0.0026810 k( 128) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0026810 k( 129) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0026810 k( 130) = ( 0.2375000 0.1371207 0.3878359), wk = 0.0026810 k( 131) = ( 0.2312500 0.1335122 0.3776297), wk = 0.0026810 k( 132) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0026810 k( 133) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0026810 k( 134) = ( 0.2125000 0.1226869 0.3470110), wk = 0.0026810 k( 135) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0026810 k( 136) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0026810 k( 137) = ( 0.1937500 0.1118616 0.3163924), wk = 0.0026810 k( 138) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0026810 k( 139) = ( 0.1812500 0.1046447 0.2959800), wk = 0.0026810 k( 140) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0026810 k( 141) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0026810 k( 142) = ( 0.1625000 0.0938194 0.2653614), wk = 0.0026810 k( 143) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0026810 k( 144) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0026810 k( 145) = ( 0.1437500 0.0829941 0.2347428), wk = 0.0026810 k( 146) = ( 0.1375000 0.0793857 0.2245366), wk = 0.0026810 k( 147) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0026810 k( 148) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0026810 k( 149) = ( 0.1187500 0.0685603 0.1939179), wk = 0.0026810 k( 150) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0026810 k( 151) = ( 0.1062500 0.0613435 0.1735055), wk = 0.0026810 k( 152) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0026810 k( 153) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0026810 k( 154) = ( 0.0875000 0.0505181 0.1428869), wk = 0.0026810 k( 155) = ( 0.0812500 0.0469097 0.1326807), wk = 0.0026810 k( 156) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0026810 k( 157) = ( 0.0687500 0.0396928 0.1122683), wk = 0.0026810 k( 158) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0026810 k( 159) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0026810 k( 160) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0026810 k( 161) = ( 0.0437500 0.0252591 0.0714435), wk = 0.0026810 k( 162) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0026810 k( 163) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0026810 k( 164) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0026810 k( 165) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0026810 k( 166) = ( 0.0125000 0.0072169 0.0204124), wk = 0.0026810 k( 167) = ( 0.0062500 0.0036084 0.0102062), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026810 k( 171) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026810 k( 172) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026810 k( 173) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026810 k( 174) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026810 k( 175) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026810 k( 176) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026810 k( 177) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026810 k( 178) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026810 k( 179) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026810 k( 180) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026810 k( 181) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026810 k( 182) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026810 k( 183) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026810 k( 184) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026810 k( 185) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026810 k( 186) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026810 k( 187) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026810 k( 188) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026810 k( 189) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026810 k( 190) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026810 k( 191) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026810 k( 192) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026810 k( 193) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026810 k( 194) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026810 k( 195) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026810 k( 196) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026810 k( 197) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026810 k( 198) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026810 k( 199) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026810 k( 200) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026810 k( 201) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026810 k( 202) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026810 k( 203) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026810 k( 204) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026810 k( 205) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026810 k( 206) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026810 k( 207) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026810 k( 208) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026810 k( 209) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026810 k( 210) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026810 k( 211) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026810 k( 212) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026810 k( 213) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026810 k( 214) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026810 k( 215) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026810 k( 216) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026810 k( 217) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026810 k( 218) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 219) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 220) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026810 k( 221) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026810 k( 222) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026810 k( 223) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026810 k( 224) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026810 k( 225) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026810 k( 226) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026810 k( 227) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026810 k( 228) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026810 k( 229) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026810 k( 230) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026810 k( 231) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026810 k( 232) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026810 k( 233) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026810 k( 234) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026810 k( 235) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026810 k( 236) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026810 k( 237) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026810 k( 238) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026810 k( 239) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026810 k( 240) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026810 k( 241) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026810 k( 242) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026810 k( 243) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026810 k( 244) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026810 k( 245) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026810 k( 246) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026810 k( 247) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0026810 k( 248) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026810 k( 249) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026810 k( 250) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026810 k( 251) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026810 k( 252) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026810 k( 253) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026810 k( 254) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 255) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 256) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026810 k( 257) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026810 k( 258) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026810 k( 259) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026810 k( 260) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026810 k( 261) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026810 k( 262) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026810 k( 263) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026810 k( 264) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026810 k( 265) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026810 k( 266) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026810 k( 267) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026810 k( 268) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026810 k( 269) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026810 k( 270) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026810 k( 271) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026810 k( 272) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026810 k( 273) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026810 k( 274) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026810 k( 275) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 276) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 277) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026810 k( 278) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026810 k( 279) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026810 k( 280) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026810 k( 281) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026810 k( 282) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026810 k( 283) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026810 k( 284) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026810 k( 285) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026810 k( 286) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026810 k( 287) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026810 k( 288) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026810 k( 289) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026810 k( 290) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026810 k( 291) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026810 k( 292) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026810 k( 293) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026810 k( 294) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026810 k( 295) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026810 k( 296) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026810 k( 297) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026810 k( 298) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026810 k( 299) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026810 k( 300) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026810 k( 301) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026810 k( 302) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026810 k( 303) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026810 k( 304) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026810 k( 305) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026810 k( 306) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026810 k( 307) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026810 k( 308) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026810 k( 309) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026810 k( 310) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026810 k( 311) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026810 k( 312) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026810 k( 313) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026810 k( 314) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026810 k( 315) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026810 k( 316) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 317) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 318) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026810 k( 319) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026810 k( 320) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026810 k( 321) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026810 k( 322) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026810 k( 323) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026810 k( 324) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026810 k( 325) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026810 k( 326) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026810 k( 327) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026810 k( 328) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026810 k( 329) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026810 k( 330) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026810 k( 331) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026810 k( 332) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026810 k( 333) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026810 k( 334) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026810 k( 335) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026810 k( 336) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026810 k( 337) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026810 k( 338) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026810 k( 339) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026810 k( 340) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026810 k( 341) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026810 k( 342) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026810 k( 343) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026810 k( 344) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026810 k( 345) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026810 k( 346) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026810 k( 347) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026810 k( 348) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026810 k( 349) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026810 k( 350) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026810 k( 351) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026810 k( 352) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 353) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 354) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026810 k( 355) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026810 k( 356) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026810 k( 357) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026810 k( 358) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026810 k( 359) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026810 k( 360) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026810 k( 361) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026810 k( 362) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026810 k( 363) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026810 k( 364) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026810 k( 365) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026810 k( 366) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026810 k( 367) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026810 k( 368) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026810 k( 369) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026810 k( 370) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026810 k( 371) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026810 k( 372) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026810 k( 373) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0089286 0.0000000 0.0089286), wk = 0.0026810 k( 3) = ( 0.0178571 0.0000000 0.0178571), wk = 0.0026810 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0026810 k( 5) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0026810 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0026810 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0026810 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0026810 k( 9) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0026810 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0026810 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0026810 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0026810 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0026810 k( 14) = ( 0.1160714 -0.0000000 0.1160714), wk = 0.0026810 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0026810 k( 16) = ( 0.1339286 0.0000000 0.1339286), wk = 0.0026810 k( 17) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0026810 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0026810 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0026810 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0026810 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0026810 k( 22) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0026810 k( 23) = ( 0.1964286 -0.0000000 0.1964286), wk = 0.0026810 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0026810 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0026810 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0026810 k( 27) = ( 0.2321429 -0.0000000 0.2321429), wk = 0.0026810 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0026810 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026810 k( 30) = ( 0.2589286 0.0000000 0.2589286), wk = 0.0026810 k( 31) = ( 0.2678571 0.0000000 0.2678571), wk = 0.0026810 k( 32) = ( 0.2767857 0.0000000 0.2767857), wk = 0.0026810 k( 33) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0026810 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0026810 k( 35) = ( 0.3035714 0.0000000 0.3035714), wk = 0.0026810 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0026810 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0026810 k( 38) = ( 0.3303571 0.0000000 0.3303571), wk = 0.0026810 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0026810 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0026810 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0026810 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0026810 k( 43) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0026810 k( 44) = ( 0.3839286 -0.0000000 0.3839286), wk = 0.0026810 k( 45) = ( 0.3928571 -0.0000000 0.3928571), wk = 0.0026810 k( 46) = ( 0.4017857 -0.0000000 0.4017857), wk = 0.0026810 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0026810 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0026810 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0026810 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0026810 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0026810 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0026810 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0026810 k( 54) = ( 0.4732143 0.0000000 0.4732143), wk = 0.0026810 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0026810 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0026810 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0026810 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0026810 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0026810 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0026810 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0026810 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0026810 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0026810 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0026810 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0026810 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0026810 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0026810 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0026810 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0026810 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0026810 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0026810 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0026810 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0026810 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0026810 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0026810 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0026810 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0026810 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0026810 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0026810 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0026810 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0026810 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0026810 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0026810 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026810 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026810 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026810 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026810 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026810 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026810 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026810 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026810 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026810 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026810 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026810 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026810 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026810 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026810 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026810 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026810 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026810 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026810 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026810 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 109) = ( 0.3687500 0.3687500 0.7375000), wk = 0.0026810 k( 110) = ( 0.3625000 0.3625000 0.7250000), wk = 0.0026810 k( 111) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0026810 k( 112) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0026810 k( 113) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0026810 k( 114) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0026810 k( 115) = ( 0.3312500 0.3312500 0.6625000), wk = 0.0026810 k( 116) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0026810 k( 117) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0026810 k( 118) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0026810 k( 119) = ( 0.3062500 0.3062500 0.6125000), wk = 0.0026810 k( 120) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0026810 k( 121) = ( 0.2937500 0.2937500 0.5875000), wk = 0.0026810 k( 122) = ( 0.2875000 0.2875000 0.5750000), wk = 0.0026810 k( 123) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0026810 k( 124) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0026810 k( 125) = ( 0.2687500 0.2687500 0.5375000), wk = 0.0026810 k( 126) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0026810 k( 127) = ( 0.2562500 0.2562500 0.5125000), wk = 0.0026810 k( 128) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026810 k( 129) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0026810 k( 130) = ( 0.2375000 0.2375000 0.4750000), wk = 0.0026810 k( 131) = ( 0.2312500 0.2312500 0.4625000), wk = 0.0026810 k( 132) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0026810 k( 133) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0026810 k( 134) = ( 0.2125000 0.2125000 0.4250000), wk = 0.0026810 k( 135) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0026810 k( 136) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0026810 k( 137) = ( 0.1937500 0.1937500 0.3875000), wk = 0.0026810 k( 138) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0026810 k( 139) = ( 0.1812500 0.1812500 0.3625000), wk = 0.0026810 k( 140) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0026810 k( 141) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0026810 k( 142) = ( 0.1625000 0.1625000 0.3250000), wk = 0.0026810 k( 143) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0026810 k( 144) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0026810 k( 145) = ( 0.1437500 0.1437500 0.2875000), wk = 0.0026810 k( 146) = ( 0.1375000 0.1375000 0.2750000), wk = 0.0026810 k( 147) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0026810 k( 148) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0026810 k( 149) = ( 0.1187500 0.1187500 0.2375000), wk = 0.0026810 k( 150) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0026810 k( 151) = ( 0.1062500 0.1062500 0.2125000), wk = 0.0026810 k( 152) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0026810 k( 153) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0026810 k( 154) = ( 0.0875000 0.0875000 0.1750000), wk = 0.0026810 k( 155) = ( 0.0812500 0.0812500 0.1625000), wk = 0.0026810 k( 156) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0026810 k( 157) = ( 0.0687500 0.0687500 0.1375000), wk = 0.0026810 k( 158) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0026810 k( 159) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0026810 k( 160) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0026810 k( 161) = ( 0.0437500 0.0437500 0.0875000), wk = 0.0026810 k( 162) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0026810 k( 163) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0026810 k( 164) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0026810 k( 165) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0026810 k( 166) = ( 0.0125000 0.0125000 0.0250000), wk = 0.0026810 k( 167) = ( 0.0062500 0.0062500 0.0125000), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026810 k( 171) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026810 k( 172) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026810 k( 173) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026810 k( 174) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026810 k( 175) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026810 k( 176) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026810 k( 177) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026810 k( 178) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026810 k( 179) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026810 k( 180) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026810 k( 181) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026810 k( 182) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026810 k( 183) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026810 k( 184) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026810 k( 185) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026810 k( 186) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026810 k( 187) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026810 k( 188) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026810 k( 189) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026810 k( 190) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026810 k( 191) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026810 k( 192) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026810 k( 193) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026810 k( 194) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026810 k( 195) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026810 k( 196) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026810 k( 197) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026810 k( 198) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026810 k( 199) = ( 0.3061224 0.3061224 0.3061225), wk = 0.0026810 k( 200) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026810 k( 201) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026810 k( 202) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026810 k( 203) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026810 k( 204) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026810 k( 205) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026810 k( 206) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026810 k( 207) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026810 k( 208) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026810 k( 209) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026810 k( 210) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0026810 k( 211) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026810 k( 212) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026810 k( 213) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026810 k( 214) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026810 k( 215) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026810 k( 216) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026810 k( 217) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026810 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 220) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026810 k( 221) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026810 k( 222) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026810 k( 223) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026810 k( 224) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026810 k( 225) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026810 k( 226) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026810 k( 227) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026810 k( 228) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026810 k( 229) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026810 k( 230) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026810 k( 231) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026810 k( 232) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026810 k( 233) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026810 k( 234) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026810 k( 235) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026810 k( 236) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026810 k( 237) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026810 k( 238) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026810 k( 239) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026810 k( 240) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026810 k( 241) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026810 k( 242) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026810 k( 243) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026810 k( 244) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026810 k( 245) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026810 k( 246) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026810 k( 247) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026810 k( 248) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026810 k( 249) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026810 k( 250) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026810 k( 251) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026810 k( 252) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026810 k( 253) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026810 k( 254) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 255) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 256) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026810 k( 257) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026810 k( 258) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026810 k( 259) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026810 k( 260) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026810 k( 261) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026810 k( 262) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026810 k( 263) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026810 k( 264) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026810 k( 265) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026810 k( 266) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026810 k( 267) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026810 k( 268) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026810 k( 269) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026810 k( 270) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026810 k( 271) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026810 k( 272) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026810 k( 273) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026810 k( 274) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026810 k( 275) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 276) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 277) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026810 k( 278) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026810 k( 279) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026810 k( 280) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026810 k( 281) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026810 k( 282) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026810 k( 283) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026810 k( 284) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026810 k( 285) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026810 k( 286) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026810 k( 287) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026810 k( 288) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026810 k( 289) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026810 k( 290) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026810 k( 291) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026810 k( 292) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026810 k( 293) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026810 k( 294) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026810 k( 295) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026810 k( 296) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026810 k( 297) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026810 k( 298) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026810 k( 299) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026810 k( 300) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026810 k( 301) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026810 k( 302) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026810 k( 303) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026810 k( 304) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026810 k( 305) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026810 k( 306) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026810 k( 307) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026810 k( 308) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026810 k( 309) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026810 k( 310) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026810 k( 311) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026810 k( 312) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026810 k( 313) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026810 k( 314) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026810 k( 315) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026810 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 317) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 318) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026810 k( 319) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026810 k( 320) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026810 k( 321) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026810 k( 322) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026810 k( 323) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026810 k( 324) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026810 k( 325) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026810 k( 326) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026810 k( 327) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026810 k( 328) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026810 k( 329) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026810 k( 330) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026810 k( 331) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026810 k( 332) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026810 k( 333) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026810 k( 334) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026810 k( 335) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026810 k( 336) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026810 k( 337) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026810 k( 338) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026810 k( 339) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026810 k( 340) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026810 k( 341) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026810 k( 342) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026810 k( 343) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026810 k( 344) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026810 k( 345) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026810 k( 346) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026810 k( 347) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026810 k( 348) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026810 k( 349) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026810 k( 350) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026810 k( 351) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026810 k( 352) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 353) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 354) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026810 k( 355) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026810 k( 356) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026810 k( 357) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026810 k( 358) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026810 k( 359) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026810 k( 360) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026810 k( 361) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026810 k( 362) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026810 k( 363) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026810 k( 364) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026810 k( 365) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026810 k( 366) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026810 k( 367) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026810 k( 368) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026810 k( 369) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026810 k( 370) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026810 k( 371) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026810 k( 372) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026810 k( 373) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 Dense grid: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 106, 24) NL pseudopotentials 0.04 Mb ( 53, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 799) G-vector shells 0.00 Mb ( 247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 106, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbF.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.5 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.9 secs Computing kpt #: 23 total cpu time spent up to now is 4.0 secs Computing kpt #: 24 total cpu time spent up to now is 4.1 secs Computing kpt #: 25 total cpu time spent up to now is 4.2 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.7 secs Computing kpt #: 31 total cpu time spent up to now is 4.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.0 secs Computing kpt #: 33 total cpu time spent up to now is 5.1 secs Computing kpt #: 34 total cpu time spent up to now is 5.2 secs Computing kpt #: 35 total cpu time spent up to now is 5.3 secs Computing kpt #: 36 total cpu time spent up to now is 5.4 secs Computing kpt #: 37 total cpu time spent up to now is 5.5 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.8 secs Computing kpt #: 41 total cpu time spent up to now is 5.9 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.5 secs Computing kpt #: 46 total cpu time spent up to now is 6.7 secs Computing kpt #: 47 total cpu time spent up to now is 6.8 secs Computing kpt #: 48 total cpu time spent up to now is 7.0 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.3 secs Computing kpt #: 51 total cpu time spent up to now is 7.4 secs Computing kpt #: 52 total cpu time spent up to now is 7.6 secs Computing kpt #: 53 total cpu time spent up to now is 7.7 secs Computing kpt #: 54 total cpu time spent up to now is 7.9 secs Computing kpt #: 55 total cpu time spent up to now is 8.0 secs Computing kpt #: 56 total cpu time spent up to now is 8.1 secs Computing kpt #: 57 total cpu time spent up to now is 8.3 secs Computing kpt #: 58 total cpu time spent up to now is 8.4 secs Computing kpt #: 59 total cpu time spent up to now is 8.5 secs Computing kpt #: 60 total cpu time spent up to now is 8.7 secs Computing kpt #: 61 total cpu time spent up to now is 8.8 secs Computing kpt #: 62 total cpu time spent up to now is 8.9 secs Computing kpt #: 63 total cpu time spent up to now is 9.1 secs Computing kpt #: 64 total cpu time spent up to now is 9.2 secs Computing kpt #: 65 total cpu time spent up to now is 9.3 secs Computing kpt #: 66 total cpu time spent up to now is 9.4 secs Computing kpt #: 67 total cpu time spent up to now is 9.6 secs Computing kpt #: 68 total cpu time spent up to now is 9.7 secs Computing kpt #: 69 total cpu time spent up to now is 9.8 secs Computing kpt #: 70 total cpu time spent up to now is 9.9 secs Computing kpt #: 71 total cpu time spent up to now is 10.0 secs Computing kpt #: 72 total cpu time spent up to now is 10.1 secs Computing kpt #: 73 total cpu time spent up to now is 10.2 secs Computing kpt #: 74 total cpu time spent up to now is 10.3 secs Computing kpt #: 75 total cpu time spent up to now is 10.4 secs Computing kpt #: 76 total cpu time spent up to now is 10.5 secs Computing kpt #: 77 total cpu time spent up to now is 10.6 secs Computing kpt #: 78 total cpu time spent up to now is 10.7 secs Computing kpt #: 79 total cpu time spent up to now is 10.8 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.1 secs Computing kpt #: 83 total cpu time spent up to now is 11.2 secs Computing kpt #: 84 total cpu time spent up to now is 11.4 secs Computing kpt #: 85 total cpu time spent up to now is 11.5 secs Computing kpt #: 86 total cpu time spent up to now is 11.5 secs Computing kpt #: 87 total cpu time spent up to now is 11.6 secs Computing kpt #: 88 total cpu time spent up to now is 11.7 secs Computing kpt #: 89 total cpu time spent up to now is 11.8 secs Computing kpt #: 90 total cpu time spent up to now is 11.9 secs Computing kpt #: 91 total cpu time spent up to now is 12.0 secs Computing kpt #: 92 total cpu time spent up to now is 12.1 secs Computing kpt #: 93 total cpu time spent up to now is 12.2 secs Computing kpt #: 94 total cpu time spent up to now is 12.3 secs Computing kpt #: 95 total cpu time spent up to now is 12.4 secs Computing kpt #: 96 total cpu time spent up to now is 12.5 secs Computing kpt #: 97 total cpu time spent up to now is 12.5 secs Computing kpt #: 98 total cpu time spent up to now is 12.7 secs Computing kpt #: 99 total cpu time spent up to now is 12.7 secs Computing kpt #: 100 total cpu time spent up to now is 12.8 secs Computing kpt #: 101 total cpu time spent up to now is 13.0 secs Computing kpt #: 102 total cpu time spent up to now is 13.1 secs Computing kpt #: 103 total cpu time spent up to now is 13.2 secs Computing kpt #: 104 total cpu time spent up to now is 13.3 secs Computing kpt #: 105 total cpu time spent up to now is 13.4 secs Computing kpt #: 106 total cpu time spent up to now is 13.5 secs Computing kpt #: 107 total cpu time spent up to now is 13.7 secs Computing kpt #: 108 total cpu time spent up to now is 13.8 secs Computing kpt #: 109 total cpu time spent up to now is 13.9 secs Computing kpt #: 110 total cpu time spent up to now is 14.0 secs Computing kpt #: 111 total cpu time spent up to now is 14.2 secs Computing kpt #: 112 total cpu time spent up to now is 14.3 secs Computing kpt #: 113 total cpu time spent up to now is 14.4 secs Computing kpt #: 114 total cpu time spent up to now is 14.6 secs Computing kpt #: 115 total cpu time spent up to now is 14.7 secs Computing kpt #: 116 total cpu time spent up to now is 14.8 secs Computing kpt #: 117 total cpu time spent up to now is 14.9 secs Computing kpt #: 118 total cpu time spent up to now is 15.1 secs Computing kpt #: 119 total cpu time spent up to now is 15.2 secs Computing kpt #: 120 total cpu time spent up to now is 15.3 secs Computing kpt #: 121 total cpu time spent up to now is 15.4 secs Computing kpt #: 122 total cpu time spent up to now is 15.5 secs Computing kpt #: 123 total cpu time spent up to now is 15.7 secs Computing kpt #: 124 total cpu time spent up to now is 15.8 secs Computing kpt #: 125 total cpu time spent up to now is 15.9 secs Computing kpt #: 126 total cpu time spent up to now is 16.0 secs Computing kpt #: 127 total cpu time spent up to now is 16.1 secs Computing kpt #: 128 total cpu time spent up to now is 16.2 secs Computing kpt #: 129 total cpu time spent up to now is 16.3 secs Computing kpt #: 130 total cpu time spent up to now is 16.4 secs Computing kpt #: 131 total cpu time spent up to now is 16.5 secs Computing kpt #: 132 total cpu time spent up to now is 16.6 secs Computing kpt #: 133 total cpu time spent up to now is 16.7 secs Computing kpt #: 134 total cpu time spent up to now is 16.8 secs Computing kpt #: 135 total cpu time spent up to now is 16.9 secs Computing kpt #: 136 total cpu time spent up to now is 17.0 secs Computing kpt #: 137 total cpu time spent up to now is 17.1 secs Computing kpt #: 138 total cpu time spent up to now is 17.2 secs Computing kpt #: 139 total cpu time spent up to now is 17.3 secs Computing kpt #: 140 total cpu time spent up to now is 17.4 secs Computing kpt #: 141 total cpu time spent up to now is 17.5 secs Computing kpt #: 142 total cpu time spent up to now is 17.6 secs Computing kpt #: 143 total cpu time spent up to now is 17.7 secs Computing kpt #: 144 total cpu time spent up to now is 17.8 secs Computing kpt #: 145 total cpu time spent up to now is 17.9 secs Computing kpt #: 146 total cpu time spent up to now is 18.0 secs Computing kpt #: 147 total cpu time spent up to now is 18.1 secs Computing kpt #: 148 total cpu time spent up to now is 18.2 secs Computing kpt #: 149 total cpu time spent up to now is 18.3 secs Computing kpt #: 150 total cpu time spent up to now is 18.4 secs Computing kpt #: 151 total cpu time spent up to now is 18.5 secs Computing kpt #: 152 total cpu time spent up to now is 18.6 secs Computing kpt #: 153 total cpu time spent up to now is 18.7 secs Computing kpt #: 154 total cpu time spent up to now is 18.7 secs Computing kpt #: 155 total cpu time spent up to now is 18.8 secs Computing kpt #: 156 total cpu time spent up to now is 18.9 secs Computing kpt #: 157 total cpu time spent up to now is 19.0 secs Computing kpt #: 158 total cpu time spent up to now is 19.1 secs Computing kpt #: 159 total cpu time spent up to now is 19.2 secs Computing kpt #: 160 total cpu time spent up to now is 19.3 secs Computing kpt #: 161 total cpu time spent up to now is 19.4 secs Computing kpt #: 162 total cpu time spent up to now is 19.5 secs Computing kpt #: 163 total cpu time spent up to now is 19.6 secs Computing kpt #: 164 total cpu time spent up to now is 19.7 secs Computing kpt #: 165 total cpu time spent up to now is 19.8 secs Computing kpt #: 166 total cpu time spent up to now is 19.9 secs Computing kpt #: 167 total cpu time spent up to now is 20.0 secs Computing kpt #: 168 total cpu time spent up to now is 20.0 secs Computing kpt #: 169 total cpu time spent up to now is 20.1 secs Computing kpt #: 170 total cpu time spent up to now is 20.2 secs Computing kpt #: 171 total cpu time spent up to now is 20.3 secs Computing kpt #: 172 total cpu time spent up to now is 20.4 secs Computing kpt #: 173 total cpu time spent up to now is 20.5 secs Computing kpt #: 174 total cpu time spent up to now is 20.6 secs Computing kpt #: 175 total cpu time spent up to now is 20.7 secs Computing kpt #: 176 total cpu time spent up to now is 20.8 secs Computing kpt #: 177 total cpu time spent up to now is 20.9 secs Computing kpt #: 178 total cpu time spent up to now is 21.0 secs Computing kpt #: 179 total cpu time spent up to now is 21.1 secs Computing kpt #: 180 total cpu time spent up to now is 21.2 secs Computing kpt #: 181 total cpu time spent up to now is 21.2 secs Computing kpt #: 182 total cpu time spent up to now is 21.3 secs Computing kpt #: 183 total cpu time spent up to now is 21.4 secs Computing kpt #: 184 total cpu time spent up to now is 21.5 secs Computing kpt #: 185 total cpu time spent up to now is 21.6 secs Computing kpt #: 186 total cpu time spent up to now is 21.7 secs Computing kpt #: 187 total cpu time spent up to now is 21.8 secs Computing kpt #: 188 total cpu time spent up to now is 21.9 secs Computing kpt #: 189 total cpu time spent up to now is 22.0 secs Computing kpt #: 190 total cpu time spent up to now is 22.1 secs Computing kpt #: 191 total cpu time spent up to now is 22.2 secs Computing kpt #: 192 total cpu time spent up to now is 22.3 secs Computing kpt #: 193 total cpu time spent up to now is 22.4 secs Computing kpt #: 194 total cpu time spent up to now is 22.5 secs Computing kpt #: 195 total cpu time spent up to now is 22.6 secs Computing kpt #: 196 total cpu time spent up to now is 22.7 secs Computing kpt #: 197 total cpu time spent up to now is 22.8 secs Computing kpt #: 198 total cpu time spent up to now is 22.9 secs Computing kpt #: 199 total cpu time spent up to now is 22.9 secs Computing kpt #: 200 total cpu time spent up to now is 23.0 secs Computing kpt #: 201 total cpu time spent up to now is 23.1 secs Computing kpt #: 202 total cpu time spent up to now is 23.2 secs Computing kpt #: 203 total cpu time spent up to now is 23.3 secs Computing kpt #: 204 total cpu time spent up to now is 23.4 secs Computing kpt #: 205 total cpu time spent up to now is 23.5 secs Computing kpt #: 206 total cpu time spent up to now is 23.6 secs Computing kpt #: 207 total cpu time spent up to now is 23.7 secs Computing kpt #: 208 total cpu time spent up to now is 23.8 secs Computing kpt #: 209 total cpu time spent up to now is 23.9 secs Computing kpt #: 210 total cpu time spent up to now is 24.0 secs Computing kpt #: 211 total cpu time spent up to now is 24.1 secs Computing kpt #: 212 total cpu time spent up to now is 24.2 secs Computing kpt #: 213 total cpu time spent up to now is 24.2 secs Computing kpt #: 214 total cpu time spent up to now is 24.3 secs Computing kpt #: 215 total cpu time spent up to now is 24.4 secs Computing kpt #: 216 total cpu time spent up to now is 24.5 secs Computing kpt #: 217 total cpu time spent up to now is 24.6 secs Computing kpt #: 218 total cpu time spent up to now is 24.7 secs Computing kpt #: 219 total cpu time spent up to now is 24.8 secs Computing kpt #: 220 total cpu time spent up to now is 24.9 secs Computing kpt #: 221 total cpu time spent up to now is 25.0 secs Computing kpt #: 222 total cpu time spent up to now is 25.0 secs Computing kpt #: 223 total cpu time spent up to now is 25.1 secs Computing kpt #: 224 total cpu time spent up to now is 25.2 secs Computing kpt #: 225 total cpu time spent up to now is 25.3 secs Computing kpt #: 226 total cpu time spent up to now is 25.4 secs Computing kpt #: 227 total cpu time spent up to now is 25.5 secs Computing kpt #: 228 total cpu time spent up to now is 25.6 secs Computing kpt #: 229 total cpu time spent up to now is 25.7 secs Computing kpt #: 230 total cpu time spent up to now is 25.8 secs Computing kpt #: 231 total cpu time spent up to now is 25.9 secs Computing kpt #: 232 total cpu time spent up to now is 26.0 secs Computing kpt #: 233 total cpu time spent up to now is 26.1 secs Computing kpt #: 234 total cpu time spent up to now is 26.2 secs Computing kpt #: 235 total cpu time spent up to now is 26.3 secs Computing kpt #: 236 total cpu time spent up to now is 26.4 secs Computing kpt #: 237 total cpu time spent up to now is 26.5 secs Computing kpt #: 238 total cpu time spent up to now is 26.6 secs Computing kpt #: 239 total cpu time spent up to now is 26.7 secs Computing kpt #: 240 total cpu time spent up to now is 26.7 secs Computing kpt #: 241 total cpu time spent up to now is 26.8 secs Computing kpt #: 242 total cpu time spent up to now is 26.9 secs Computing kpt #: 243 total cpu time spent up to now is 27.0 secs Computing kpt #: 244 total cpu time spent up to now is 27.2 secs Computing kpt #: 245 total cpu time spent up to now is 27.3 secs Computing kpt #: 246 total cpu time spent up 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Computing kpt #: 262 total cpu time spent up to now is 29.3 secs Computing kpt #: 263 total cpu time spent up to now is 29.4 secs Computing kpt #: 264 total cpu time spent up to now is 29.5 secs Computing kpt #: 265 total cpu time spent up to now is 29.5 secs Computing kpt #: 266 total cpu time spent up to now is 29.6 secs Computing kpt #: 267 total cpu time spent up to now is 29.7 secs Computing kpt #: 268 total cpu time spent up to now is 29.8 secs Computing kpt #: 269 total cpu time spent up to now is 29.9 secs Computing kpt #: 270 total cpu time spent up to now is 30.0 secs Computing kpt #: 271 total cpu time spent up to now is 30.1 secs Computing kpt #: 272 total cpu time spent up to now is 30.2 secs Computing kpt #: 273 total cpu time spent up to now is 30.3 secs Computing kpt #: 274 total cpu time spent up to now is 30.4 secs Computing kpt #: 275 total cpu time spent up to now is 30.5 secs Computing kpt #: 276 total cpu time spent up to now is 30.5 secs Computing kpt #: 277 total cpu time spent up to now is 30.6 secs Computing kpt #: 278 total cpu time spent up to now is 30.7 secs Computing kpt #: 279 total cpu time spent up to now is 30.8 secs Computing kpt #: 280 total cpu time spent up to now is 30.9 secs Computing kpt #: 281 total cpu time spent up to now is 31.0 secs Computing kpt #: 282 total cpu time spent up to now is 31.1 secs Computing kpt #: 283 total cpu time spent up to now is 31.2 secs Computing kpt #: 284 total cpu time spent up to now is 31.3 secs Computing kpt #: 285 total cpu time spent up to now is 31.4 secs Computing kpt #: 286 total cpu time spent up to now is 31.5 secs Computing kpt #: 287 total cpu time spent up to now is 31.6 secs Computing kpt #: 288 total cpu time spent up to now is 31.7 secs Computing kpt #: 289 total cpu time spent up to now is 31.8 secs Computing kpt #: 290 total cpu time spent up to now is 31.9 secs Computing kpt #: 291 total cpu time spent up to now is 32.0 secs Computing kpt #: 292 total cpu time spent up to now is 32.1 secs Computing kpt #: 293 total cpu time spent up to now is 32.2 secs Computing kpt #: 294 total cpu time spent up to now is 32.3 secs Computing kpt #: 295 total cpu time spent up to now is 32.4 secs Computing kpt #: 296 total cpu time spent up to now is 32.5 secs Computing kpt #: 297 total cpu time spent up to now is 32.6 secs Computing kpt #: 298 total cpu time spent up to now is 32.7 secs Computing kpt #: 299 total cpu time spent up to now is 32.8 secs Computing kpt #: 300 total cpu time spent up to now is 32.9 secs Computing kpt #: 301 total cpu time spent up to now is 33.0 secs Computing kpt #: 302 total cpu time spent up to now is 33.1 secs Computing kpt #: 303 total cpu time spent up to now is 33.2 secs Computing kpt #: 304 total cpu time spent up to now is 33.3 secs Computing kpt #: 305 total cpu time spent up to now is 33.4 secs Computing kpt #: 306 total cpu time spent up to now is 33.5 secs Computing kpt #: 307 total cpu time spent up to now is 33.6 secs Computing kpt #: 308 total cpu time spent up to now is 33.7 secs Computing kpt #: 309 total cpu time spent up to now is 33.8 secs Computing kpt #: 310 total cpu time spent up to now is 33.9 secs Computing kpt #: 311 total cpu time spent up to now is 34.0 secs Computing kpt #: 312 total cpu time spent up to now is 34.0 secs Computing kpt #: 313 total cpu time spent up to now is 34.1 secs Computing kpt #: 314 total cpu time spent up to now is 34.2 secs Computing kpt #: 315 total cpu time spent up to now is 34.3 secs Computing kpt #: 316 total cpu time spent up to now is 34.4 secs Computing kpt #: 317 total cpu time spent up to now is 34.5 secs Computing kpt #: 318 total cpu time spent up to now is 34.6 secs Computing kpt #: 319 total cpu time spent up to now is 34.7 secs Computing kpt #: 320 total cpu time spent up to now is 34.8 secs Computing kpt #: 321 total cpu time spent up to now is 34.9 secs Computing kpt #: 322 total cpu time spent up to now is 35.0 secs Computing kpt #: 323 total cpu time spent up to now is 35.0 secs Computing kpt #: 324 total cpu time spent up to now is 35.1 secs Computing kpt #: 325 total cpu time spent up to now is 35.2 secs Computing kpt #: 326 total cpu time spent up to now is 35.3 secs Computing kpt #: 327 total cpu time spent up to now is 35.4 secs Computing kpt #: 328 total cpu time spent up to now is 35.5 secs Computing kpt #: 329 total cpu time spent up to now is 35.6 secs Computing kpt #: 330 total cpu time spent up to now is 35.7 secs Computing kpt #: 331 total cpu time spent up to now is 35.8 secs Computing kpt #: 332 total cpu time spent up to now is 35.9 secs Computing kpt #: 333 total cpu time spent up to now is 36.0 secs Computing kpt #: 334 total cpu time spent up to now is 36.1 secs Computing kpt #: 335 total cpu time spent up to now is 36.2 secs Computing kpt #: 336 total cpu time spent up to now is 36.3 secs Computing kpt #: 337 total cpu time spent up to now is 36.4 secs Computing kpt #: 338 total cpu time spent up to now is 36.5 secs Computing kpt #: 339 total cpu time spent up to now is 36.6 secs Computing kpt #: 340 total cpu time spent up to now is 36.7 secs Computing kpt #: 341 total cpu time spent up to now is 36.8 secs Computing kpt #: 342 total cpu time spent up to now is 36.9 secs Computing kpt #: 343 total cpu time spent up to now is 37.0 secs Computing kpt #: 344 total cpu time spent up to now is 37.1 secs Computing kpt #: 345 total cpu time spent up to now is 37.2 secs Computing kpt #: 346 total cpu time spent up to now is 37.3 secs Computing kpt #: 347 total cpu time spent up to now is 37.4 secs Computing kpt #: 348 total cpu time spent up to now is 37.6 secs Computing kpt #: 349 total cpu time spent up to now is 37.7 secs Computing kpt #: 350 total cpu time spent up to now is 37.8 secs Computing kpt #: 351 total cpu time spent up to now is 37.9 secs Computing kpt #: 352 total cpu time spent up to now is 38.1 secs Computing kpt #: 353 total cpu time spent up to now is 38.2 secs Computing kpt #: 354 total cpu time spent up to now is 38.3 secs Computing kpt #: 355 total cpu time spent up to now is 38.4 secs Computing kpt #: 356 total cpu time spent up to now is 38.5 secs Computing kpt #: 357 total cpu time spent up to now is 38.6 secs Computing kpt #: 358 total cpu time spent up to now is 38.7 secs Computing kpt #: 359 total cpu time spent up to now is 38.9 secs Computing kpt #: 360 total cpu time spent up to now is 39.0 secs Computing kpt #: 361 total cpu time spent up to now is 39.1 secs Computing kpt #: 362 total cpu time spent up to now is 39.2 secs Computing kpt #: 363 total cpu time spent up to now is 39.3 secs Computing kpt #: 364 total cpu time spent up to now is 39.5 secs Computing kpt #: 365 total cpu time spent up to now is 39.6 secs Computing kpt #: 366 total cpu time spent up to now is 39.7 secs Computing kpt #: 367 total cpu time spent up to now is 39.8 secs Computing kpt #: 368 total cpu time spent up to now is 40.0 secs Computing kpt #: 369 total cpu time spent up to now is 40.1 secs Computing kpt #: 370 total cpu time spent up to now is 40.2 secs Computing kpt #: 371 total cpu time spent up to now is 40.4 secs Computing kpt #: 372 total cpu time spent up to now is 40.5 secs Computing kpt #: 373 total cpu time spent up to now is 40.7 secs ethr = 6.25E-08, avg # of iterations = 17.1 total cpu time spent up to now is 40.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -21.0852 -21.0852 -16.5241 -16.5241 -5.4366 -5.4366 -4.5375 -4.5375 -4.5375 -4.5375 1.9685 1.9685 2.0501 2.0501 2.0501 2.0501 7.8324 7.8324 12.0556 12.0556 12.0556 12.0556 12.0797 12.0797 k = 0.0089-0.0052 0.0073 ( 1820 PWs) bands (ev): -21.0851 -21.0851 -16.5242 -16.5242 -5.4368 -5.4368 -4.5378 -4.5378 -4.5377 -4.5377 1.9680 1.9680 2.0489 2.0489 2.0500 2.0500 7.8356 7.8356 12.0533 12.0533 12.0579 12.0579 12.0802 12.0802 k = 0.0179-0.0103 0.0146 ( 1820 PWs) bands (ev): -21.0847 -21.0847 -16.5245 -16.5245 -5.4374 -5.4374 -4.5387 -4.5387 -4.5383 -4.5383 1.9663 1.9663 2.0455 2.0455 2.0500 2.0500 7.8451 7.8451 12.0440 12.0440 12.0648 12.0648 12.0844 12.0844 k = 0.0268-0.0155 0.0219 ( 1820 PWs) bands (ev): -21.0840 -21.0840 -16.5251 -16.5251 -5.4385 -5.4385 -4.5400 -4.5400 -4.5392 -4.5392 1.9631 1.9631 2.0404 2.0404 2.0499 2.0499 7.8609 7.8609 12.0256 12.0256 12.0763 12.0763 12.0946 12.0946 k = 0.0357-0.0206 0.0292 ( 1820 PWs) bands (ev): -21.0830 -21.0830 -16.5259 -16.5259 -5.4399 -5.4399 -4.5420 -4.5420 -4.5406 -4.5406 1.9582 1.9582 2.0339 2.0339 2.0498 2.0498 7.8829 7.8829 11.9989 11.9989 12.0924 12.0924 12.1101 12.1101 k = 0.0446-0.0258 0.0365 ( 1820 PWs) bands (ev): -21.0817 -21.0817 -16.5269 -16.5269 -5.4417 -5.4417 -4.5444 -4.5444 -4.5423 -4.5423 1.9509 1.9509 2.0269 2.0269 2.0497 2.0497 7.9108 7.9108 11.9649 11.9649 12.1131 12.1131 12.1307 12.1307 k = 0.0536-0.0309 0.0437 ( 1820 PWs) bands (ev): -21.0802 -21.0802 -16.5281 -16.5281 -5.4440 -5.4440 -4.5474 -4.5474 -4.5445 -4.5445 1.9406 1.9406 2.0202 2.0202 2.0496 2.0496 7.9446 7.9446 11.9242 11.9242 12.1382 12.1382 12.1560 12.1560 k = 0.0625-0.0361 0.0510 ( 1820 PWs) bands (ev): -21.0784 -21.0784 -16.5295 -16.5295 -5.4467 -5.4467 -4.5510 -4.5510 -4.5472 -4.5472 1.9271 1.9271 2.0144 2.0144 2.0495 2.0495 7.9839 7.9839 11.8774 11.8774 12.1679 12.1679 12.1860 12.1860 k = 0.0714-0.0412 0.0583 ( 1820 PWs) bands (ev): -21.0764 -21.0764 -16.5311 -16.5311 -5.4499 -5.4499 -4.5550 -4.5550 -4.5504 -4.5504 1.9105 1.9105 2.0097 2.0097 2.0494 2.0494 8.0285 8.0285 11.8254 11.8254 12.2020 12.2020 12.2205 12.2205 k = 0.0804-0.0464 0.0656 ( 1828 PWs) bands (ev): -21.0741 -21.0741 -16.5329 -16.5329 -5.4535 -5.4535 -4.5595 -4.5595 -4.5542 -4.5542 1.8912 1.8912 2.0060 2.0060 2.0493 2.0493 8.0782 8.0782 11.7686 11.7686 12.2404 12.2404 12.2594 12.2594 k = 0.0893-0.0515 0.0729 ( 1832 PWs) bands (ev): -21.0716 -21.0716 -16.5349 -16.5349 -5.4576 -5.4576 -4.5646 -4.5646 -4.5587 -4.5587 1.8698 1.8698 2.0032 2.0032 2.0492 2.0492 8.1326 8.1326 11.7078 11.7078 12.2832 12.2832 12.3028 12.3028 k = 0.0982-0.0567 0.0802 ( 1824 PWs) bands (ev): -21.0689 -21.0689 -16.5369 -16.5369 -5.4622 -5.4622 -4.5700 -4.5700 -4.5638 -4.5638 1.8469 1.8469 2.0010 2.0010 2.0492 2.0492 8.1915 8.1915 11.6435 11.6435 12.3302 12.3302 12.3504 12.3504 k = 0.1071-0.0619 0.0875 ( 1824 PWs) bands (ev): -21.0659 -21.0659 -16.5391 -16.5391 -5.4673 -5.4673 -4.5760 -4.5760 -4.5696 -4.5696 1.8231 1.8231 1.9993 1.9993 2.0492 2.0492 8.2545 8.2545 11.5763 11.5763 12.3814 12.3814 12.4023 12.4023 k = 0.1161-0.0670 0.0948 ( 1824 PWs) bands (ev): -21.0627 -21.0627 -16.5414 -16.5414 -5.4728 -5.4728 -4.5823 -4.5823 -4.5762 -4.5762 1.7989 1.7989 1.9979 1.9979 2.0493 2.0493 8.3214 8.3214 11.5067 11.5067 12.4367 12.4367 12.4584 12.4584 k = 0.1250-0.0722 0.1021 ( 1824 PWs) bands (ev): -21.0594 -21.0594 -16.5439 -16.5439 -5.4789 -5.4789 -4.5891 -4.5891 -4.5836 -4.5836 1.7747 1.7747 1.9968 1.9968 2.0494 2.0494 8.3919 8.3919 11.4353 11.4353 12.4960 12.4960 12.5185 12.5185 k = 0.1339-0.0773 0.1094 ( 1816 PWs) bands (ev): -21.0558 -21.0558 -16.5463 -16.5463 -5.4855 -5.4855 -4.5963 -4.5963 -4.5919 -4.5919 1.7510 1.7510 1.9959 1.9959 2.0497 2.0497 8.4657 8.4657 11.3625 11.3625 12.5591 12.5591 12.5825 12.5825 k = 0.1429-0.0825 0.1166 ( 1816 PWs) bands (ev): -21.0521 -21.0521 -16.5489 -16.5489 -5.4927 -5.4927 -4.6038 -4.6038 -4.6011 -4.6011 1.7281 1.7281 1.9953 1.9953 2.0500 2.0500 8.5425 8.5425 11.2887 11.2887 12.6261 12.6261 12.6505 12.6505 k = 0.1518-0.0876 0.1239 ( 1816 PWs) bands (ev): -21.0482 -21.0482 -16.5515 -16.5515 -5.5004 -5.5004 -4.6116 -4.6116 -4.6112 -4.6112 1.7065 1.7065 1.9948 1.9948 2.0504 2.0504 8.6221 8.6221 11.2142 11.2142 12.6968 12.6968 12.7222 12.7222 k = 0.1607-0.0928 0.1312 ( 1808 PWs) bands (ev): -21.0442 -21.0442 -16.5541 -16.5541 -5.5086 -5.5086 -4.6224 -4.6224 -4.6198 -4.6198 1.6863 1.6863 1.9945 1.9945 2.0510 2.0510 8.7042 8.7042 11.1394 11.1394 12.7712 12.7712 12.7975 12.7975 k = 0.1696-0.0979 0.1385 ( 1816 PWs) bands (ev): -21.0400 -21.0400 -16.5567 -16.5567 -5.5174 -5.5174 -4.6345 -4.6345 -4.6282 -4.6282 1.6680 1.6680 1.9943 1.9943 2.0516 2.0516 8.7887 8.7887 11.0646 11.0646 12.8490 12.8490 12.8764 12.8764 k = 0.1786-0.1031 0.1458 ( 1812 PWs) bands (ev): -21.0358 -21.0358 -16.5593 -16.5593 -5.5267 -5.5267 -4.6476 -4.6476 -4.6369 -4.6369 1.6518 1.6518 1.9943 1.9943 2.0524 2.0524 8.8752 8.8752 10.9900 10.9900 12.9302 12.9302 12.9587 12.9587 k = 0.1875-0.1083 0.1531 ( 1812 PWs) bands (ev): -21.0314 -21.0314 -16.5618 -16.5618 -5.5366 -5.5366 -4.6618 -4.6618 -4.6459 -4.6459 1.6379 1.6379 1.9944 1.9944 2.0533 2.0533 8.9637 8.9637 10.9160 10.9160 13.0146 13.0146 13.0443 13.0443 k = 0.1964-0.1134 0.1604 ( 1808 PWs) bands (ev): -21.0270 -21.0270 -16.5643 -16.5643 -5.5471 -5.5471 -4.6769 -4.6769 -4.6550 -4.6550 1.6264 1.6264 1.9947 1.9947 2.0544 2.0544 9.0538 9.0538 10.8426 10.8426 13.1022 13.1022 13.1330 13.1330 k = 0.2054-0.1186 0.1677 ( 1808 PWs) bands (ev): -21.0225 -21.0225 -16.5668 -16.5668 -5.5581 -5.5581 -4.6930 -4.6930 -4.6643 -4.6643 1.6175 1.6175 1.9952 1.9952 2.0556 2.0556 9.1454 9.1454 10.7701 10.7701 13.1927 13.1927 13.2248 13.2248 k = 0.2143-0.1237 0.1750 ( 1816 PWs) bands (ev): -21.0179 -21.0179 -16.5692 -16.5692 -5.5696 -5.5696 -4.7099 -4.7099 -4.6738 -4.6738 1.6113 1.6113 1.9958 1.9958 2.0569 2.0569 9.2384 9.2384 10.6988 10.6988 13.2862 13.2862 13.3196 13.3196 k = 0.2232-0.1289 0.1823 ( 1816 PWs) bands (ev): -21.0133 -21.0133 -16.5715 -16.5715 -5.5817 -5.5817 -4.7278 -4.7278 -4.6833 -4.6833 1.6080 1.6080 1.9965 1.9965 2.0584 2.0584 9.3326 9.3326 10.6286 10.6286 13.3823 13.3823 13.4171 13.4171 k = 0.2321-0.1340 0.1895 ( 1816 PWs) bands (ev): -21.0087 -21.0087 -16.5736 -16.5736 -5.5943 -5.5943 -4.7464 -4.7464 -4.6930 -4.6930 1.6074 1.6074 1.9974 1.9974 2.0600 2.0600 9.4277 9.4277 10.5598 10.5598 13.4811 13.4811 13.5172 13.5172 k = 0.2411-0.1392 0.1968 ( 1812 PWs) bands (ev): -21.0041 -21.0041 -16.5757 -16.5757 -5.6074 -5.6074 -4.7656 -4.7656 -4.7027 -4.7027 1.6097 1.6097 1.9984 1.9984 2.0617 2.0617 9.5237 9.5237 10.4925 10.4925 13.5822 13.5822 13.6199 13.6199 k = 0.2500-0.1443 0.2041 ( 1812 PWs) bands (ev): -20.9995 -20.9995 -16.5777 -16.5777 -5.6210 -5.6210 -4.7855 -4.7855 -4.7124 -4.7124 1.6147 1.6147 1.9995 1.9995 2.0636 2.0636 9.6203 9.6203 10.4268 10.4268 13.6854 13.6854 13.7249 13.7249 k = 0.2589-0.1495 0.2114 ( 1812 PWs) bands (ev): -20.9950 -20.9950 -16.5795 -16.5795 -5.6351 -5.6351 -4.8059 -4.8059 -4.7221 -4.7221 1.6224 1.6224 2.0008 2.0008 2.0655 2.0655 9.7174 9.7174 10.3628 10.3628 13.7902 13.7902 13.8321 13.8321 k = 0.2679-0.1546 0.2187 ( 1820 PWs) bands (ev): -20.9904 -20.9904 -16.5812 -16.5812 -5.6496 -5.6496 -4.8266 -4.8266 -4.7317 -4.7317 1.6327 1.6327 2.0022 2.0022 2.0676 2.0676 9.8148 9.8148 10.3006 10.3006 13.8948 13.8948 13.9414 13.9414 k = 0.2768-0.1598 0.2260 ( 1820 PWs) bands (ev): -20.9860 -20.9860 -16.5827 -16.5827 -5.6646 -5.6646 -4.8476 -4.8476 -4.7413 -4.7413 1.6456 1.6456 2.0037 2.0037 2.0698 2.0698 9.9123 9.9123 10.2402 10.2402 13.9813 13.9813 14.0511 14.0511 k = 0.2857-0.1650 0.2333 ( 1812 PWs) bands (ev): -20.9815 -20.9815 -16.5841 -16.5841 -5.6799 -5.6799 -4.8687 -4.8687 -4.7508 -4.7508 1.6608 1.6608 2.0054 2.0054 2.0721 2.0721 10.0096 10.0096 10.1818 10.1818 13.9748 13.9748 14.1323 14.1323 k = 0.2946-0.1701 0.2406 ( 1808 PWs) bands (ev): -20.9772 -20.9772 -16.5854 -16.5854 -5.6956 -5.6956 -4.8898 -4.8898 -4.7602 -4.7602 1.6782 1.6782 2.0071 2.0071 2.0745 2.0745 10.1067 10.1067 10.1254 10.1254 13.9405 13.9405 14.2418 14.2418 k = 0.3036-0.1753 0.2479 ( 1808 PWs) bands (ev): -20.9730 -20.9730 -16.5865 -16.5865 -5.7116 -5.7116 -4.9108 -4.9108 -4.7694 -4.7694 1.6975 1.6975 2.0089 2.0089 2.0769 2.0769 10.0711 10.0711 10.2031 10.2031 13.9026 13.9026 14.3554 14.3554 k = 0.3125-0.1804 0.2552 ( 1796 PWs) bands (ev): -20.9688 -20.9688 -16.5874 -16.5874 -5.7278 -5.7278 -4.9315 -4.9315 -4.7783 -4.7783 1.7186 1.7186 2.0107 2.0107 2.0794 2.0794 10.0189 10.0189 10.2986 10.2986 13.8636 13.8636 14.4710 14.4710 k = 0.3214-0.1856 0.2624 ( 1804 PWs) bands (ev): -20.9649 -20.9649 -16.5883 -16.5883 -5.7442 -5.7442 -4.9519 -4.9519 -4.7871 -4.7871 1.7412 1.7412 2.0127 2.0127 2.0819 2.0819 9.9689 9.9689 10.3930 10.3930 13.8244 13.8244 14.5880 14.5880 k = 0.3304-0.1907 0.2697 ( 1804 PWs) bands (ev): -20.9610 -20.9610 -16.5890 -16.5890 -5.7607 -5.7607 -4.9718 -4.9718 -4.7957 -4.7957 1.7650 1.7650 2.0146 2.0146 2.0845 2.0845 9.9210 9.9210 10.4858 10.4858 13.7856 13.7856 14.7061 14.7061 k = 0.3393-0.1959 0.2770 ( 1804 PWs) bands (ev): -20.9572 -20.9572 -16.5896 -16.5896 -5.7772 -5.7772 -4.9911 -4.9911 -4.8040 -4.8040 1.7899 1.7899 2.0166 2.0166 2.0870 2.0870 9.8755 9.8755 10.5768 10.5768 13.7479 13.7479 14.8250 14.8250 k = 0.3482-0.2010 0.2843 ( 1796 PWs) bands (ev): -20.9537 -20.9537 -16.5901 -16.5901 -5.7937 -5.7937 -5.0097 -5.0097 -4.8119 -4.8119 1.8156 1.8156 2.0186 2.0186 2.0896 2.0896 9.8322 9.8322 10.6654 10.6654 13.7118 13.7118 14.9445 14.9445 k = 0.3571-0.2062 0.2916 ( 1788 PWs) bands (ev): -20.9502 -20.9502 -16.5904 -16.5904 -5.8099 -5.8099 -5.0275 -5.0275 -4.8196 -4.8196 1.8417 1.8417 2.0206 2.0206 2.0921 2.0921 9.7913 9.7913 10.7514 10.7514 13.6777 13.6777 15.0644 15.0644 k = 0.3661-0.2114 0.2989 ( 1780 PWs) bands (ev): -20.9470 -20.9470 -16.5907 -16.5907 -5.8260 -5.8260 -5.0445 -5.0445 -4.8269 -4.8269 1.8680 1.8680 2.0226 2.0226 2.0946 2.0946 9.7527 9.7527 10.8343 10.8343 13.6463 13.6463 15.1843 15.1843 k = 0.3750-0.2165 0.3062 ( 1780 PWs) bands (ev): -20.9439 -20.9439 -16.5908 -16.5908 -5.8416 -5.8416 -5.0606 -5.0606 -4.8338 -4.8338 1.8943 1.8943 2.0246 2.0246 2.0970 2.0970 9.7164 9.7164 10.9135 10.9135 13.6179 13.6179 15.3040 15.3040 k = 0.3839-0.2217 0.3135 ( 1780 PWs) bands (ev): -20.9410 -20.9410 -16.5909 -16.5909 -5.8568 -5.8568 -5.0758 -5.0758 -4.8404 -4.8404 1.9201 1.9201 2.0266 2.0266 2.0993 2.0993 9.6826 9.6826 10.9886 10.9886 13.5930 13.5930 15.4232 15.4232 k = 0.3929-0.2268 0.3208 ( 1780 PWs) bands (ev): -20.9383 -20.9383 -16.5910 -16.5910 -5.8714 -5.8714 -5.0899 -5.0899 -4.8465 -4.8465 1.9453 1.9453 2.0285 2.0285 2.1015 2.1015 9.6512 9.6512 11.0592 11.0592 13.5717 13.5717 15.5265 15.5265 k = 0.4018-0.2320 0.3281 ( 1780 PWs) bands (ev): -20.9358 -20.9358 -16.5910 -16.5910 -5.8854 -5.8854 -5.1029 -5.1029 -4.8523 -4.8523 1.9694 1.9694 2.0305 2.0305 2.1036 2.1036 9.6223 9.6223 11.1248 11.1248 13.5545 13.5545 15.5654 15.5654 k = 0.4107-0.2371 0.3353 ( 1772 PWs) bands (ev): -20.9334 -20.9334 -16.5909 -16.5909 -5.8985 -5.8985 -5.1149 -5.1149 -4.8576 -4.8576 1.9921 1.9921 2.0327 2.0327 2.1056 2.1056 9.5958 9.5958 11.1851 11.1851 13.5412 13.5412 15.6000 15.6000 k = 0.4196-0.2423 0.3426 ( 1772 PWs) bands (ev): -20.9313 -20.9313 -16.5908 -16.5908 -5.9107 -5.9107 -5.1258 -5.1258 -4.8624 -4.8624 2.0125 2.0125 2.0358 2.0358 2.1074 2.1074 9.5718 9.5718 11.2397 11.2397 13.5319 13.5319 15.6316 15.6316 k = 0.4286-0.2474 0.3499 ( 1780 PWs) bands (ev): -20.9294 -20.9294 -16.5907 -16.5907 -5.9220 -5.9220 -5.1356 -5.1356 -4.8668 -4.8668 2.0269 2.0269 2.0430 2.0430 2.1091 2.1091 9.5503 9.5503 11.2885 11.2885 13.5262 13.5262 15.6605 15.6605 k = 0.4375-0.2526 0.3572 ( 1780 PWs) bands (ev): -20.9278 -20.9278 -16.5905 -16.5905 -5.9322 -5.9322 -5.1443 -5.1443 -4.8707 -4.8707 2.0323 2.0323 2.0573 2.0573 2.1106 2.1106 9.5313 9.5313 11.3312 11.3312 13.5237 13.5237 15.6864 15.6864 k = 0.4464-0.2577 0.3645 ( 1780 PWs) bands (ev): -20.9263 -20.9263 -16.5904 -16.5904 -5.9411 -5.9411 -5.1518 -5.1518 -4.8741 -4.8741 2.0345 2.0345 2.0726 2.0726 2.1120 2.1120 9.5148 9.5148 11.3678 11.3678 13.5238 13.5238 15.7092 15.7092 k = 0.4554-0.2629 0.3718 ( 1780 PWs) bands (ev): -20.9251 -20.9251 -16.5903 -16.5903 -5.9489 -5.9489 -5.1581 -5.1581 -4.8769 -4.8769 2.0359 2.0359 2.0863 2.0863 2.1131 2.1131 9.5009 9.5009 11.3985 11.3985 13.5258 13.5258 15.7288 15.7288 k = 0.4643-0.2681 0.3791 ( 1776 PWs) bands (ev): -20.9240 -20.9240 -16.5902 -16.5902 -5.9553 -5.9553 -5.1633 -5.1633 -4.8793 -4.8793 2.0369 2.0369 2.0980 2.0980 2.1141 2.1141 9.4894 9.4894 11.4233 11.4233 13.5289 13.5289 15.7451 15.7451 k = 0.4732-0.2732 0.3864 ( 1772 PWs) bands (ev): -20.9232 -20.9232 -16.5901 -16.5901 -5.9603 -5.9603 -5.1674 -5.1674 -4.8812 -4.8812 2.0377 2.0377 2.1072 2.1072 2.1148 2.1148 9.4805 9.4805 11.4423 11.4423 13.5324 13.5324 15.7578 15.7578 k = 0.4821-0.2784 0.3937 ( 1772 PWs) bands (ev): -20.9227 -20.9227 -16.5900 -16.5900 -5.9640 -5.9640 -5.1703 -5.1703 -4.8825 -4.8825 2.0382 2.0382 2.1138 2.1138 2.1154 2.1154 9.4741 9.4741 11.4557 11.4557 13.5355 13.5355 15.7670 15.7670 k = 0.4911-0.2835 0.4010 ( 1772 PWs) bands (ev): -20.9223 -20.9223 -16.5899 -16.5899 -5.9662 -5.9662 -5.1720 -5.1720 -4.8833 -4.8833 2.0385 2.0385 2.1157 2.1157 2.1179 2.1179 9.4703 9.4703 11.4638 11.4638 13.5376 13.5376 15.7726 15.7726 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -20.9222 -20.9222 -16.5899 -16.5899 -5.9669 -5.9669 -5.1726 -5.1726 -4.8836 -4.8836 2.0386 2.0386 2.1158 2.1158 2.1192 2.1192 9.4691 9.4691 11.4664 11.4664 13.5383 13.5383 15.7744 15.7744 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -20.9222 -20.9222 -16.5899 -16.5899 -5.9669 -5.9669 -5.1726 -5.1726 -4.8836 -4.8836 2.0386 2.0386 2.1158 2.1158 2.1192 2.1192 9.4691 9.4691 11.4664 11.4664 13.5383 13.5383 15.7744 15.7744 k = 0.5000-0.2784 0.4155 ( 1772 PWs) bands (ev): -20.9222 -20.9222 -16.5900 -16.5900 -5.9667 -5.9667 -5.1724 -5.1724 -4.8835 -4.8835 2.0379 2.0379 2.1150 2.1150 2.1191 2.1191 9.4715 9.4715 11.4692 11.4692 13.5328 13.5328 15.7732 15.7733 k = 0.5000-0.2681 0.4228 ( 1772 PWs) bands (ev): -20.9221 -20.9221 -16.5902 -16.5902 -5.9659 -5.9659 -5.1719 -5.1719 -4.8834 -4.8834 2.0357 2.0357 2.1128 2.1128 2.1188 2.1188 9.4790 9.4790 11.4774 11.4774 13.5164 13.5164 15.7697 15.7697 k = 0.5000-0.2577 0.4301 ( 1774 PWs) bands (ev): -20.9220 -20.9220 -16.5905 -16.5905 -5.9647 -5.9647 -5.1710 -5.1710 -4.8831 -4.8831 2.0319 2.0319 2.1093 2.1093 2.1184 2.1184 9.4915 9.4915 11.4911 11.4911 13.4894 13.4894 15.7636 15.7636 k = 0.5000-0.2474 0.4374 ( 1780 PWs) bands (ev): -20.9219 -20.9219 -16.5910 -16.5910 -5.9630 -5.9630 -5.1699 -5.1699 -4.8828 -4.8828 2.0262 2.0262 2.1050 2.1050 2.1177 2.1177 9.5089 9.5089 11.5101 11.5101 13.4524 13.4524 15.7547 15.7547 k = 0.5000-0.2371 0.4447 ( 1780 PWs) bands (ev): -20.9218 -20.9218 -16.5916 -16.5916 -5.9609 -5.9609 -5.1686 -5.1686 -4.8822 -4.8822 2.0182 2.0182 2.1003 2.1003 2.1169 2.1169 9.5312 9.5312 11.5343 11.5343 13.4058 13.4058 15.7426 15.7426 k = 0.5000-0.2268 0.4520 ( 1786 PWs) bands (ev): -20.9216 -20.9216 -16.5923 -16.5923 -5.9583 -5.9583 -5.1671 -5.1671 -4.8815 -4.8815 2.0077 2.0077 2.0955 2.0955 2.1160 2.1160 9.5583 9.5583 11.5635 11.5635 13.3505 13.3505 15.7269 15.7269 k = 0.5000-0.2165 0.4593 ( 1794 PWs) bands (ev): -20.9214 -20.9214 -16.5931 -16.5931 -5.9553 -5.9553 -5.1655 -5.1655 -4.8805 -4.8805 1.9946 1.9946 2.0912 2.0912 2.1148 2.1148 9.5902 9.5902 11.5973 11.5973 13.2872 13.2872 15.7072 15.7072 k = 0.5000-0.2062 0.4666 ( 1790 PWs) bands (ev): -20.9211 -20.9211 -16.5940 -16.5940 -5.9519 -5.9519 -5.1639 -5.1639 -4.8792 -4.8792 1.9789 1.9789 2.0874 2.0874 2.1136 2.1136 9.6269 9.6269 11.6357 11.6357 13.2166 13.2166 15.6829 15.6829 k = 0.5000-0.1959 0.4739 ( 1794 PWs) bands (ev): -20.9209 -20.9209 -16.5950 -16.5950 -5.9482 -5.9482 -5.1623 -5.1623 -4.8776 -4.8776 1.9610 1.9610 2.0841 2.0841 2.1122 2.1122 9.6682 9.6682 11.6782 11.6782 13.1397 13.1397 15.6536 15.6536 k = 0.5000-0.1856 0.4811 ( 1794 PWs) bands (ev): -20.9206 -20.9206 -16.5961 -16.5961 -5.9442 -5.9442 -5.1609 -5.1609 -4.8757 -4.8757 1.9411 1.9411 2.0813 2.0813 2.1107 2.1107 9.7141 9.7141 11.7245 11.7245 13.0570 13.0570 15.6190 15.6190 k = 0.5000-0.1753 0.4884 ( 1790 PWs) bands (ev): -20.9203 -20.9203 -16.5972 -16.5972 -5.9399 -5.9399 -5.1597 -5.1597 -4.8733 -4.8733 1.9196 1.9196 2.0788 2.0788 2.1091 2.1091 9.7644 9.7644 11.7743 11.7743 12.9693 12.9693 15.5789 15.5789 k = 0.5000-0.1650 0.4957 ( 1790 PWs) bands (ev): -20.9200 -20.9200 -16.5983 -16.5983 -5.9354 -5.9354 -5.1587 -5.1587 -4.8705 -4.8705 1.8970 1.8970 2.0767 2.0767 2.1074 2.1074 9.8191 9.8191 11.8271 11.8271 12.8772 12.8772 15.5333 15.5333 k = 0.5000-0.1546 0.5030 ( 1796 PWs) bands (ev): -20.9197 -20.9197 -16.5995 -16.5995 -5.9308 -5.9308 -5.1581 -5.1581 -4.8674 -4.8674 1.8735 1.8735 2.0749 2.0749 2.1056 2.1056 9.8780 9.8780 11.8824 11.8824 12.7813 12.7813 15.4826 15.4826 k = 0.5000-0.1443 0.5103 ( 1796 PWs) bands (ev): -20.9194 -20.9194 -16.6007 -16.6007 -5.9260 -5.9260 -5.1578 -5.1578 -4.8638 -4.8638 1.8496 1.8496 2.0733 2.0733 2.1038 2.1038 9.9410 9.9410 11.9397 11.9397 12.6822 12.6822 15.4274 15.4274 k = 0.5000-0.1340 0.5176 ( 1794 PWs) bands (ev): -20.9190 -20.9190 -16.6019 -16.6019 -5.9212 -5.9212 -5.1578 -5.1578 -4.8600 -4.8600 1.8256 1.8256 2.0719 2.0719 2.1020 2.1020 10.0081 10.0081 11.9985 11.9985 12.5803 12.5803 15.3684 15.3684 k = 0.5000-0.1237 0.5249 ( 1798 PWs) bands (ev): -20.9187 -20.9187 -16.6031 -16.6031 -5.9165 -5.9165 -5.1581 -5.1581 -4.8558 -4.8558 1.8018 1.8018 2.0706 2.0706 2.1001 2.1001 10.0789 10.0789 12.0582 12.0582 12.4763 12.4763 15.3065 15.3065 k = 0.5000-0.1134 0.5322 ( 1798 PWs) bands (ev): -20.9184 -20.9184 -16.6043 -16.6043 -5.9117 -5.9117 -5.1588 -5.1588 -4.8515 -4.8515 1.7786 1.7786 2.0696 2.0696 2.0983 2.0983 10.1535 10.1535 12.1179 12.1179 12.3705 12.3705 15.2429 15.2429 k = 0.5000-0.1031 0.5395 ( 1798 PWs) bands (ev): -20.9181 -20.9181 -16.6054 -16.6054 -5.9072 -5.9072 -5.1597 -5.1597 -4.8470 -4.8470 1.7563 1.7563 2.0686 2.0686 2.0964 2.0964 10.2317 10.2317 12.1756 12.1756 12.2649 12.2649 15.1786 15.1786 k = 0.5000-0.0928 0.5468 ( 1802 PWs) bands (ev): -20.9179 -20.9179 -16.6065 -16.6065 -5.9028 -5.9028 -5.1608 -5.1608 -4.8426 -4.8426 1.7352 1.7352 2.0679 2.0679 2.0947 2.0947 10.3132 10.3132 12.1501 12.1501 12.2402 12.2402 15.1149 15.1149 k = 0.5000-0.0825 0.5541 ( 1794 PWs) bands (ev): -20.9176 -20.9176 -16.6074 -16.6074 -5.8987 -5.8987 -5.1620 -5.1620 -4.8382 -4.8382 1.7155 1.7155 2.0672 2.0672 2.0930 2.0930 10.3980 10.3980 12.0425 12.0425 12.2946 12.2946 15.0530 15.0530 k = 0.5000-0.0722 0.5613 ( 1794 PWs) bands (ev): -20.9173 -20.9173 -16.6083 -16.6083 -5.8949 -5.8949 -5.1633 -5.1633 -4.8341 -4.8341 1.6975 1.6975 2.0667 2.0667 2.0914 2.0914 10.4859 10.4859 11.9329 11.9329 12.3477 12.3477 14.9941 14.9941 k = 0.5000-0.0619 0.5686 ( 1800 PWs) bands (ev): -20.9171 -20.9171 -16.6091 -16.6091 -5.8914 -5.8914 -5.1646 -5.1646 -4.8303 -4.8303 1.6814 1.6814 2.0663 2.0663 2.0899 2.0899 10.5767 10.5767 11.8229 11.8229 12.3969 12.3969 14.9395 14.9395 k = 0.5000-0.0515 0.5759 ( 1796 PWs) bands (ev): -20.9169 -20.9169 -16.6098 -16.6098 -5.8884 -5.8884 -5.1659 -5.1659 -4.8268 -4.8268 1.6674 1.6674 2.0660 2.0660 2.0886 2.0886 10.6701 10.6701 11.7129 11.7129 12.4413 12.4413 14.8904 14.8904 k = 0.5000-0.0412 0.5832 ( 1792 PWs) bands (ev): -20.9168 -20.9168 -16.6104 -16.6104 -5.8859 -5.8859 -5.1670 -5.1670 -4.8239 -4.8239 1.6558 1.6558 2.0658 2.0658 2.0875 2.0875 10.7661 10.7661 11.6033 11.6033 12.4795 12.4795 14.8481 14.8481 k = 0.5000-0.0309 0.5905 ( 1792 PWs) bands (ev): -20.9167 -20.9167 -16.6109 -16.6109 -5.8839 -5.8839 -5.1679 -5.1679 -4.8215 -4.8215 1.6466 1.6466 2.0656 2.0656 2.0866 2.0866 10.8644 10.8644 11.4943 11.4943 12.5106 12.5106 14.8138 14.8138 k = 0.5000-0.0206 0.5978 ( 1796 PWs) bands (ev): -20.9166 -20.9166 -16.6112 -16.6112 -5.8825 -5.8825 -5.1686 -5.1686 -4.8198 -4.8198 1.6399 1.6399 2.0655 2.0655 2.0859 2.0859 10.9648 10.9648 11.3863 11.3863 12.5336 12.5336 14.7884 14.7884 k = 0.5000-0.0103 0.6051 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6114 -16.6114 -5.8816 -5.8816 -5.1690 -5.1690 -4.8188 -4.8188 1.6358 1.6358 2.0655 2.0655 2.0855 2.0855 11.0666 11.0666 11.2798 11.2798 12.5477 12.5477 14.7728 14.7728 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8813 -5.8813 -5.1692 -5.1692 -4.8184 -4.8184 1.6345 1.6345 2.0655 2.0655 2.0853 2.0853 11.1543 11.1543 11.1905 11.1905 12.5525 12.5525 14.7676 14.7676 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8813 -5.8813 -5.1692 -5.1692 -4.8184 -4.8184 1.6345 1.6345 2.0655 2.0655 2.0853 2.0853 11.1543 11.1543 11.1905 11.1905 12.5525 12.5525 14.7676 14.7676 k = 0.4938 0.0108 0.6124 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8812 -5.8812 -5.1688 -5.1688 -4.8185 -4.8185 1.6351 1.6351 2.0651 2.0651 2.0850 2.0850 11.0969 11.0969 11.2488 11.2488 12.5510 12.5510 14.7712 14.7712 k = 0.4875 0.0217 0.6124 ( 1796 PWs) bands (ev): -20.9166 -20.9166 -16.6114 -16.6114 -5.8811 -5.8811 -5.1679 -5.1679 -4.8188 -4.8188 1.6368 1.6368 2.0639 2.0639 2.0844 2.0844 11.0257 11.0257 11.3228 11.3228 12.5467 12.5467 14.7819 14.7819 k = 0.4813 0.0325 0.6124 ( 1794 PWs) bands (ev): -20.9168 -20.9168 -16.6114 -16.6114 -5.8810 -5.8810 -5.1663 -5.1663 -4.8193 -4.8193 1.6397 1.6397 2.0615 2.0615 2.0836 2.0836 10.9552 10.9552 11.3982 11.3982 12.5400 12.5400 14.7992 14.7992 k = 0.4750 0.0433 0.6124 ( 1796 PWs) bands (ev): -20.9169 -20.9169 -16.6113 -16.6113 -5.8808 -5.8808 -5.1641 -5.1641 -4.8200 -4.8200 1.6437 1.6437 2.0577 2.0577 2.0829 2.0829 10.8865 10.8865 11.4742 11.4742 12.5311 12.5311 14.8224 14.8224 k = 0.4688 0.0541 0.6124 ( 1798 PWs) bands (ev): -20.9172 -20.9172 -16.6112 -16.6112 -5.8807 -5.8807 -5.1615 -5.1615 -4.8209 -4.8209 1.6489 1.6489 2.0524 2.0524 2.0825 2.0825 10.8202 10.8202 11.5502 11.5502 12.5206 12.5206 14.8510 14.8510 k = 0.4625 0.0650 0.6124 ( 1798 PWs) bands (ev): -20.9174 -20.9174 -16.6111 -16.6111 -5.8805 -5.8805 -5.1583 -5.1583 -4.8221 -4.8221 1.6551 1.6551 2.0457 2.0457 2.0824 2.0824 10.7566 10.7566 11.6259 11.6259 12.5089 12.5089 14.8843 14.8843 k = 0.4562 0.0758 0.6124 ( 1801 PWs) bands (ev): -20.9176 -20.9176 -16.6111 -16.6111 -5.8804 -5.8804 -5.1548 -5.1548 -4.8235 -4.8235 1.6624 1.6624 2.0378 2.0378 2.0824 2.0824 10.6962 10.6962 11.7008 11.7008 12.4964 12.4964 14.9217 14.9217 k = 0.4500 0.0866 0.6124 ( 1799 PWs) bands (ev): -20.9179 -20.9179 -16.6110 -16.6110 -5.8803 -5.8803 -5.1509 -5.1509 -4.8250 -4.8250 1.6707 1.6707 2.0286 2.0286 2.0826 2.0826 10.6391 10.6391 11.7744 11.7744 12.4834 12.4834 14.9628 14.9628 k = 0.4437 0.0974 0.6124 ( 1805 PWs) bands (ev): -20.9182 -20.9182 -16.6109 -16.6109 -5.8803 -5.8803 -5.1468 -5.1468 -4.8267 -4.8267 1.6799 1.6799 2.0185 2.0185 2.0828 2.0828 10.5857 10.5857 11.8461 11.8461 12.4705 12.4705 15.0068 15.0068 k = 0.4375 0.1083 0.6124 ( 1805 PWs) bands (ev): -20.9185 -20.9185 -16.6108 -16.6108 -5.8803 -5.8803 -5.1425 -5.1425 -4.8286 -4.8286 1.6900 1.6900 2.0074 2.0074 2.0831 2.0831 10.5362 10.5362 11.9154 11.9154 12.4578 12.4578 15.0533 15.0533 k = 0.4313 0.1191 0.6124 ( 1803 PWs) bands (ev): -20.9187 -20.9187 -16.6107 -16.6107 -5.8803 -5.8803 -5.1382 -5.1382 -4.8305 -4.8305 1.7008 1.7008 1.9955 1.9955 2.0834 2.0834 10.4908 10.4908 11.9815 11.9815 12.4457 12.4457 15.1018 15.1018 k = 0.4250 0.1299 0.6124 ( 1797 PWs) bands (ev): -20.9190 -20.9190 -16.6106 -16.6106 -5.8803 -5.8803 -5.1339 -5.1339 -4.8325 -4.8325 1.7123 1.7123 1.9830 1.9830 2.0836 2.0836 10.4498 10.4498 12.0438 12.0438 12.4343 12.4343 15.1516 15.1516 k = 0.4188 0.1407 0.6124 ( 1797 PWs) bands (ev): -20.9192 -20.9192 -16.6105 -16.6105 -5.8803 -5.8803 -5.1297 -5.1297 -4.8345 -4.8345 1.7243 1.7243 1.9700 1.9700 2.0839 2.0839 10.4132 10.4132 12.1013 12.1013 12.4240 12.4240 15.2021 15.2021 k = 0.4125 0.1516 0.6124 ( 1801 PWs) bands (ev): -20.9194 -20.9194 -16.6104 -16.6104 -5.8804 -5.8804 -5.1259 -5.1259 -4.8364 -4.8364 1.7367 1.7367 1.9568 1.9568 2.0842 2.0842 10.3812 10.3812 12.1534 12.1534 12.4149 12.4149 15.2525 15.2525 k = 0.4062 0.1624 0.6124 ( 1797 PWs) bands (ev): -20.9196 -20.9196 -16.6103 -16.6103 -5.8805 -5.8805 -5.1224 -5.1224 -4.8381 -4.8381 1.7491 1.7491 1.9436 1.9436 2.0844 2.0844 10.3539 10.3539 12.1992 12.1992 12.4072 12.4072 15.3018 15.3018 k = 0.4000 0.1732 0.6124 ( 1799 PWs) bands (ev): -20.9198 -20.9198 -16.6103 -16.6103 -5.8805 -5.8805 -5.1193 -5.1193 -4.8396 -4.8396 1.7612 1.7612 1.9308 1.9308 2.0846 2.0846 10.3315 10.3315 12.2377 12.2377 12.4010 12.4010 15.3485 15.3485 k = 0.3937 0.1840 0.6124 ( 1797 PWs) bands (ev): -20.9199 -20.9199 -16.6102 -16.6102 -5.8806 -5.8806 -5.1169 -5.1169 -4.8409 -4.8409 1.7725 1.7725 1.9190 1.9190 2.0847 2.0847 10.3140 10.3140 12.2683 12.2683 12.3965 12.3965 15.3906 15.3906 k = 0.3875 0.1949 0.6124 ( 1799 PWs) bands (ev): -20.9200 -20.9200 -16.6102 -16.6102 -5.8806 -5.8806 -5.1150 -5.1150 -4.8419 -4.8419 1.7821 1.7821 1.9090 1.9090 2.0848 2.0848 10.3014 10.3014 12.2902 12.2902 12.3936 12.3936 15.4251 15.4251 k = 0.3812 0.2057 0.6124 ( 1796 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1139 -5.1139 -4.8425 -4.8425 1.7888 1.7888 1.9021 1.9021 2.0849 2.0849 10.2938 10.2938 12.3033 12.3033 12.3921 12.3921 15.4483 15.4483 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.3688 0.2129 0.6022 ( 1790 PWs) bands (ev): -20.9203 -20.9203 -16.6116 -16.6116 -5.8729 -5.8729 -5.1079 -5.1079 -4.8368 -4.8368 1.7706 1.7706 1.8838 1.8838 2.0820 2.0820 10.3572 10.3572 12.2355 12.2355 12.4599 12.4599 15.4324 15.4324 k = 0.3625 0.2093 0.5920 ( 1802 PWs) bands (ev): -20.9207 -20.9207 -16.6129 -16.6129 -5.8649 -5.8649 -5.1020 -5.1020 -4.8306 -4.8306 1.7500 1.7500 1.8680 1.8680 2.0791 2.0791 10.4223 10.4223 12.1621 12.1621 12.5291 12.5291 15.4059 15.4059 k = 0.3563 0.2057 0.5818 ( 1798 PWs) bands (ev): -20.9212 -20.9212 -16.6142 -16.6142 -5.8568 -5.8568 -5.0958 -5.0958 -4.8240 -4.8240 1.7296 1.7296 1.8525 1.8525 2.0762 2.0762 10.4861 10.4861 12.0901 12.0901 12.5958 12.5958 15.3495 15.3495 k = 0.3500 0.2021 0.5715 ( 1800 PWs) bands (ev): -20.9218 -20.9218 -16.6155 -16.6155 -5.8485 -5.8485 -5.0893 -5.0893 -4.8170 -4.8170 1.7095 1.7095 1.8373 1.8373 2.0732 2.0732 10.5480 10.5480 12.0198 12.0198 12.6589 12.6589 15.2658 15.2658 k = 0.3438 0.1985 0.5613 ( 1796 PWs) bands (ev): -20.9225 -20.9225 -16.6166 -16.6166 -5.8400 -5.8400 -5.0824 -5.0824 -4.8096 -4.8096 1.6897 1.6897 1.8224 1.8224 2.0702 2.0702 10.6071 10.6071 11.9515 11.9515 12.7174 12.7174 15.1792 15.1792 k = 0.3375 0.1949 0.5511 ( 1798 PWs) bands (ev): -20.9234 -20.9234 -16.6176 -16.6176 -5.8314 -5.8314 -5.0752 -5.0752 -4.8020 -4.8020 1.6705 1.6705 1.8079 1.8079 2.0672 2.0672 10.6627 10.6627 11.8854 11.8854 12.7705 12.7705 15.0913 15.0913 k = 0.3312 0.1912 0.5409 ( 1798 PWs) bands (ev): -20.9244 -20.9244 -16.6185 -16.6185 -5.8227 -5.8227 -5.0676 -5.0676 -4.7940 -4.7940 1.6518 1.6518 1.7939 1.7939 2.0643 2.0643 10.7141 10.7141 11.8216 11.8216 12.8178 12.8178 15.0026 15.0026 k = 0.3250 0.1876 0.5307 ( 1792 PWs) bands (ev): -20.9256 -20.9256 -16.6193 -16.6193 -5.8138 -5.8138 -5.0596 -5.0596 -4.7859 -4.7859 1.6339 1.6339 1.7805 1.7805 2.0613 2.0613 10.7603 10.7603 11.7602 11.7602 12.8591 12.8591 14.9134 14.9134 k = 0.3187 0.1840 0.5205 ( 1792 PWs) bands (ev): -20.9269 -20.9269 -16.6200 -16.6200 -5.8049 -5.8049 -5.0512 -5.0512 -4.7775 -4.7775 1.6167 1.6167 1.7677 1.7677 2.0585 2.0585 10.8005 10.8005 11.7014 11.7014 12.8945 12.8945 14.8238 14.8238 k = 0.3125 0.1804 0.5103 ( 1792 PWs) bands (ev): -20.9284 -20.9284 -16.6205 -16.6205 -5.7958 -5.7958 -5.0424 -5.0424 -4.7690 -4.7690 1.6005 1.6005 1.7555 1.7555 2.0556 2.0556 10.8340 10.8340 11.6452 11.6452 12.9246 12.9246 14.7341 14.7341 k = 0.3063 0.1768 0.5001 ( 1792 PWs) bands (ev): -20.9300 -20.9300 -16.6209 -16.6209 -5.7867 -5.7867 -5.0333 -5.0333 -4.7603 -4.7603 1.5852 1.5852 1.7442 1.7442 2.0528 2.0528 10.8598 10.8598 11.5917 11.5917 12.9502 12.9502 14.6444 14.6444 k = 0.3000 0.1732 0.4899 ( 1802 PWs) bands (ev): -20.9318 -20.9318 -16.6211 -16.6211 -5.7775 -5.7775 -5.0237 -5.0237 -4.7516 -4.7516 1.5709 1.5709 1.7336 1.7336 2.0501 2.0501 10.8774 10.8774 11.5410 11.5410 12.9721 12.9721 14.5549 14.5549 k = 0.2938 0.1696 0.4797 ( 1806 PWs) bands (ev): -20.9338 -20.9338 -16.6211 -16.6211 -5.7682 -5.7682 -5.0137 -5.0137 -4.7428 -4.7428 1.5578 1.5578 1.7239 1.7239 2.0475 2.0475 10.8861 10.8861 11.4931 11.4931 12.9916 12.9916 14.4658 14.4658 k = 0.2875 0.1660 0.4695 ( 1804 PWs) bands (ev): -20.9360 -20.9360 -16.6210 -16.6210 -5.7588 -5.7588 -5.0034 -5.0034 -4.7340 -4.7340 1.5458 1.5458 1.7151 1.7151 2.0449 2.0449 10.8855 10.8855 11.4482 11.4482 13.0096 13.0096 14.3771 14.3771 k = 0.2812 0.1624 0.4593 ( 1804 PWs) bands (ev): -20.9383 -20.9383 -16.6206 -16.6206 -5.7493 -5.7493 -4.9926 -4.9926 -4.7252 -4.7252 1.5351 1.5351 1.7074 1.7074 2.0425 2.0425 10.8754 10.8754 11.4063 11.4063 13.0268 13.0268 14.2890 14.2890 k = 0.2750 0.1588 0.4491 ( 1808 PWs) bands (ev): -20.9408 -20.9408 -16.6201 -16.6201 -5.7397 -5.7397 -4.9815 -4.9815 -4.7164 -4.7164 1.5257 1.5257 1.7006 1.7006 2.0401 2.0401 10.8558 10.8558 11.3674 11.3674 13.0441 13.0441 14.2016 14.2016 k = 0.2687 0.1552 0.4389 ( 1806 PWs) bands (ev): -20.9435 -20.9435 -16.6194 -16.6194 -5.7301 -5.7301 -4.9701 -4.9701 -4.7078 -4.7078 1.5176 1.5176 1.6948 1.6948 2.0379 2.0379 10.8270 10.8270 11.3316 11.3316 13.0616 13.0616 14.1151 14.1151 k = 0.2625 0.1516 0.4287 ( 1810 PWs) bands (ev): -20.9464 -20.9464 -16.6186 -16.6186 -5.7205 -5.7205 -4.9583 -4.9583 -4.6992 -4.6992 1.5109 1.5109 1.6902 1.6902 2.0358 2.0358 10.7893 10.7893 11.2989 11.2989 13.0796 13.0796 14.0295 14.0295 k = 0.2562 0.1479 0.4185 ( 1812 PWs) bands (ev): -20.9494 -20.9494 -16.6175 -16.6175 -5.7107 -5.7107 -4.9462 -4.9462 -4.6908 -4.6908 1.5057 1.5057 1.6866 1.6866 2.0338 2.0338 10.7431 10.7431 11.2694 11.2694 13.0980 13.0980 13.9450 13.9450 k = 0.2500 0.1443 0.4082 ( 1812 PWs) bands (ev): -20.9526 -20.9526 -16.6162 -16.6162 -5.7009 -5.7009 -4.9339 -4.9339 -4.6826 -4.6826 1.5018 1.5018 1.6841 1.6841 2.0319 2.0319 10.6892 10.6892 11.2431 11.2431 13.1164 13.1164 13.8616 13.8616 k = 0.2437 0.1407 0.3980 ( 1812 PWs) bands (ev): -20.9559 -20.9559 -16.6148 -16.6148 -5.6911 -5.6911 -4.9213 -4.9213 -4.6745 -4.6745 1.4995 1.4995 1.6828 1.6828 2.0302 2.0302 10.6282 10.6282 11.2201 11.2201 13.1344 13.1344 13.7794 13.7794 k = 0.2375 0.1371 0.3878 ( 1809 PWs) bands (ev): -20.9594 -20.9594 -16.6131 -16.6131 -5.6812 -5.6812 -4.9084 -4.9084 -4.6667 -4.6667 1.4986 1.4986 1.6826 1.6826 2.0286 2.0286 10.5608 10.5608 11.2003 11.2003 13.1516 13.1516 13.6986 13.6986 k = 0.2313 0.1335 0.3776 ( 1809 PWs) bands (ev): -20.9631 -20.9631 -16.6113 -16.6113 -5.6713 -5.6713 -4.8954 -4.8954 -4.6590 -4.6590 1.4992 1.4992 1.6835 1.6835 2.0271 2.0271 10.4878 10.4878 11.1839 11.1839 13.1673 13.1673 13.6192 13.6192 k = 0.2250 0.1299 0.3674 ( 1809 PWs) bands (ev): -20.9669 -20.9669 -16.6093 -16.6093 -5.6614 -5.6614 -4.8822 -4.8822 -4.6516 -4.6516 1.5013 1.5013 1.6856 1.6856 2.0258 2.0258 10.4098 10.4098 11.1708 11.1708 13.1810 13.1810 13.5414 13.5414 k = 0.2188 0.1263 0.3572 ( 1813 PWs) bands (ev): -20.9708 -20.9708 -16.6072 -16.6072 -5.6515 -5.6515 -4.8688 -4.8688 -4.6445 -4.6445 1.5048 1.5048 1.6887 1.6887 2.0246 2.0246 10.3275 10.3275 11.1610 11.1610 13.1920 13.1920 13.4651 13.4651 k = 0.2125 0.1227 0.3470 ( 1821 PWs) bands (ev): -20.9749 -20.9749 -16.6049 -16.6049 -5.6416 -5.6416 -4.8554 -4.8554 -4.6376 -4.6376 1.5099 1.5099 1.6929 1.6929 2.0236 2.0236 10.2414 10.2414 11.1546 11.1546 13.1997 13.1997 13.3906 13.3906 k = 0.2062 0.1191 0.3368 ( 1813 PWs) bands (ev): -20.9790 -20.9790 -16.6024 -16.6024 -5.6318 -5.6318 -4.8418 -4.8418 -4.6309 -4.6309 1.5164 1.5164 1.6983 1.6983 2.0227 2.0227 10.1522 10.1522 11.1515 11.1515 13.2032 13.2032 13.3184 13.3184 k = 0.2000 0.1155 0.3266 ( 1809 PWs) bands (ev): -20.9832 -20.9832 -16.5998 -16.5998 -5.6219 -5.6219 -4.8282 -4.8282 -4.6245 -4.6245 1.5244 1.5244 1.7046 1.7046 2.0219 2.0219 10.0604 10.0604 11.1517 11.1517 13.1997 13.1997 13.2507 13.2507 k = 0.1938 0.1119 0.3164 ( 1813 PWs) bands (ev): -20.9876 -20.9876 -16.5971 -16.5971 -5.6122 -5.6122 -4.8146 -4.8146 -4.6184 -4.6184 1.5337 1.5337 1.7119 1.7119 2.0213 2.0213 9.9665 9.9665 11.1553 11.1553 13.1666 13.1666 13.2097 13.2097 k = 0.1875 0.1083 0.3062 ( 1823 PWs) bands (ev): -20.9920 -20.9920 -16.5943 -16.5943 -5.6025 -5.6025 -4.8009 -4.8009 -4.6126 -4.6126 1.5444 1.5444 1.7201 1.7201 2.0207 2.0207 9.8708 9.8708 11.1621 11.1621 13.1035 13.1035 13.1955 13.1955 k = 0.1812 0.1046 0.2960 ( 1825 PWs) bands (ev): -20.9964 -20.9964 -16.5914 -16.5914 -5.5929 -5.5929 -4.7874 -4.7874 -4.6070 -4.6070 1.5565 1.5565 1.7293 1.7293 2.0204 2.0204 9.7739 9.7739 11.1722 11.1722 13.0386 13.0386 13.1798 13.1798 k = 0.1750 0.1010 0.2858 ( 1817 PWs) bands (ev): -21.0009 -21.0009 -16.5883 -16.5883 -5.5835 -5.5835 -4.7738 -4.7738 -4.6017 -4.6017 1.5698 1.5698 1.7392 1.7392 2.0201 2.0201 9.6761 9.6761 11.1854 11.1854 12.9749 12.9749 13.1593 13.1593 k = 0.1688 0.0974 0.2756 ( 1817 PWs) bands (ev): -21.0054 -21.0054 -16.5852 -16.5852 -5.5742 -5.5742 -4.7604 -4.7604 -4.5967 -4.5967 1.5842 1.5842 1.7499 1.7499 2.0200 2.0200 9.5778 9.5778 11.2018 11.2018 12.9130 12.9130 13.1335 13.1335 k = 0.1625 0.0938 0.2654 ( 1817 PWs) bands (ev): -21.0100 -21.0100 -16.5820 -16.5820 -5.5650 -5.5650 -4.7471 -4.7471 -4.5919 -4.5919 1.5998 1.5998 1.7613 1.7613 2.0200 2.0200 9.4793 9.4793 11.2212 11.2212 12.8529 12.8529 13.1023 13.1023 k = 0.1562 0.0902 0.2552 ( 1819 PWs) bands (ev): -21.0145 -21.0145 -16.5788 -16.5788 -5.5561 -5.5561 -4.7339 -4.7339 -4.5873 -4.5873 1.6165 1.6165 1.7734 1.7734 2.0201 2.0201 9.3809 9.3809 11.2436 11.2436 12.7948 12.7948 13.0658 13.0658 k = 0.1500 0.0866 0.2449 ( 1819 PWs) bands (ev): -21.0190 -21.0190 -16.5756 -16.5756 -5.5473 -5.5473 -4.7209 -4.7209 -4.5830 -4.5830 1.6340 1.6340 1.7860 1.7860 2.0203 2.0203 9.2830 9.2830 11.2689 11.2689 12.7387 12.7387 13.0243 13.0243 k = 0.1437 0.0830 0.2347 ( 1815 PWs) bands (ev): -21.0235 -21.0235 -16.5723 -16.5723 -5.5388 -5.5388 -4.7081 -4.7081 -4.5790 -4.5790 1.6525 1.6525 1.7990 1.7990 2.0206 2.0206 9.1860 9.1860 11.2970 11.2970 12.6847 12.6847 12.9784 12.9784 k = 0.1375 0.0794 0.2245 ( 1819 PWs) bands (ev): -21.0280 -21.0280 -16.5690 -16.5690 -5.5305 -5.5305 -4.6956 -4.6956 -4.5752 -4.5752 1.6716 1.6716 1.8125 1.8125 2.0210 2.0210 9.0900 9.0900 11.3276 11.3276 12.6328 12.6328 12.9287 12.9287 k = 0.1313 0.0758 0.2143 ( 1811 PWs) bands (ev): -21.0323 -21.0323 -16.5657 -16.5657 -5.5225 -5.5225 -4.6833 -4.6833 -4.5716 -4.5716 1.6914 1.6914 1.8263 1.8263 2.0215 2.0215 8.9954 8.9954 11.3607 11.3607 12.5830 12.5830 12.8758 12.8758 k = 0.1250 0.0722 0.2041 ( 1807 PWs) bands (ev): -21.0366 -21.0366 -16.5625 -16.5625 -5.5148 -5.5148 -4.6713 -4.6713 -4.5682 -4.5682 1.7117 1.7117 1.8403 1.8403 2.0221 2.0221 8.9025 8.9025 11.3962 11.3962 12.5353 12.5353 12.8204 12.8204 k = 0.1187 0.0686 0.1939 ( 1813 PWs) bands (ev): -21.0408 -21.0408 -16.5593 -16.5593 -5.5074 -5.5074 -4.6596 -4.6596 -4.5650 -4.5650 1.7323 1.7323 1.8544 1.8544 2.0228 2.0228 8.8117 8.8117 11.4337 11.4337 12.4899 12.4899 12.7634 12.7634 k = 0.1125 0.0650 0.1837 ( 1821 PWs) bands (ev): -21.0449 -21.0449 -16.5562 -16.5562 -5.5003 -5.5003 -4.6483 -4.6483 -4.5621 -4.5621 1.7531 1.7531 1.8686 1.8686 2.0236 2.0236 8.7231 8.7231 11.4730 11.4730 12.4466 12.4466 12.7055 12.7055 k = 0.1062 0.0613 0.1735 ( 1821 PWs) bands (ev): -21.0489 -21.0489 -16.5531 -16.5531 -5.4936 -5.4936 -4.6374 -4.6374 -4.5593 -4.5593 1.7739 1.7739 1.8828 1.8828 2.0245 2.0245 8.6371 8.6371 11.5140 11.5140 12.4056 12.4056 12.6474 12.6474 k = 0.1000 0.0577 0.1633 ( 1819 PWs) bands (ev): -21.0527 -21.0527 -16.5502 -16.5502 -5.4872 -5.4872 -4.6269 -4.6269 -4.5567 -4.5567 1.7945 1.7945 1.8969 1.8969 2.0255 2.0255 8.5540 8.5540 11.5563 11.5563 12.3669 12.3669 12.5897 12.5897 k = 0.0938 0.0541 0.1531 ( 1823 PWs) bands (ev): -21.0563 -21.0563 -16.5473 -16.5473 -5.4811 -5.4811 -4.6168 -4.6168 -4.5543 -4.5543 1.8148 1.8148 1.9108 1.9108 2.0266 2.0266 8.4741 8.4741 11.5996 11.5996 12.3303 12.3303 12.5333 12.5333 k = 0.0875 0.0505 0.1429 ( 1823 PWs) bands (ev): -21.0598 -21.0598 -16.5445 -16.5445 -5.4754 -5.4754 -4.6073 -4.6073 -4.5521 -4.5521 1.8345 1.8345 1.9245 1.9245 2.0279 2.0279 8.3976 8.3976 11.6435 11.6435 12.2961 12.2961 12.4784 12.4784 k = 0.0813 0.0469 0.1327 ( 1823 PWs) bands (ev): -21.0631 -21.0631 -16.5419 -16.5419 -5.4701 -5.4701 -4.5982 -4.5982 -4.5500 -4.5500 1.8534 1.8534 1.9380 1.9380 2.0292 2.0292 8.3249 8.3249 11.6878 11.6878 12.2642 12.2642 12.4257 12.4257 k = 0.0750 0.0433 0.1225 ( 1827 PWs) bands (ev): -21.0663 -21.0663 -16.5394 -16.5394 -5.4652 -5.4652 -4.5896 -4.5896 -4.5481 -4.5481 1.8713 1.8713 1.9512 1.9512 2.0307 2.0307 8.2561 8.2561 11.7318 11.7318 12.2345 12.2345 12.3756 12.3756 k = 0.0688 0.0397 0.1123 ( 1825 PWs) bands (ev): -21.0692 -21.0692 -16.5371 -16.5371 -5.4606 -5.4606 -4.5816 -4.5816 -4.5464 -4.5464 1.8880 1.8880 1.9640 1.9640 2.0324 2.0324 8.1917 8.1917 11.7753 11.7753 12.2072 12.2072 12.3285 12.3285 k = 0.0625 0.0361 0.1021 ( 1821 PWs) bands (ev): -21.0719 -21.0719 -16.5349 -16.5349 -5.4565 -5.4565 -4.5742 -4.5742 -4.5449 -4.5449 1.9032 1.9032 1.9765 1.9765 2.0341 2.0341 8.1319 8.1319 11.8176 11.8176 12.1822 12.1822 12.2846 12.2846 k = 0.0563 0.0325 0.0919 ( 1823 PWs) bands (ev): -21.0743 -21.0743 -16.5329 -16.5329 -5.4527 -5.4527 -4.5675 -4.5675 -4.5435 -4.5435 1.9169 1.9169 1.9884 1.9884 2.0361 2.0361 8.0769 8.0769 11.8583 11.8583 12.1595 12.1595 12.2442 12.2442 k = 0.0500 0.0289 0.0816 ( 1823 PWs) bands (ev): -21.0766 -21.0766 -16.5311 -16.5311 -5.4493 -5.4493 -4.5613 -4.5613 -4.5422 -4.5422 1.9288 1.9288 1.9998 1.9998 2.0381 2.0381 8.0269 8.0269 11.8968 11.8968 12.1391 12.1391 12.2076 12.2076 k = 0.0437 0.0253 0.0714 ( 1819 PWs) bands (ev): -21.0786 -21.0786 -16.5295 -16.5295 -5.4464 -5.4464 -4.5558 -4.5558 -4.5411 -4.5411 1.9390 1.9390 2.0105 2.0105 2.0402 2.0402 7.9823 7.9823 11.9325 11.9325 12.1210 12.1210 12.1751 12.1751 k = 0.0375 0.0217 0.0612 ( 1819 PWs) bands (ev): -21.0803 -21.0803 -16.5281 -16.5281 -5.4438 -5.4438 -4.5510 -4.5510 -4.5402 -4.5402 1.9474 1.9474 2.0202 2.0202 2.0423 2.0423 7.9431 7.9431 11.9648 11.9648 12.1051 12.1051 12.1469 12.1469 k = 0.0312 0.0180 0.0510 ( 1819 PWs) bands (ev): -21.0818 -21.0818 -16.5269 -16.5269 -5.4416 -5.4416 -4.5470 -4.5470 -4.5394 -4.5394 1.9543 1.9543 2.0289 2.0289 2.0444 2.0444 7.9096 7.9096 11.9932 11.9932 12.0914 12.0914 12.1232 12.1232 k = 0.0250 0.0144 0.0408 ( 1819 PWs) bands (ev): -21.0830 -21.0830 -16.5259 -16.5259 -5.4398 -5.4398 -4.5436 -4.5436 -4.5387 -4.5387 1.9596 1.9596 2.0363 2.0363 2.0462 2.0462 7.8820 7.8820 12.0169 12.0169 12.0798 12.0798 12.1044 12.1044 k = 0.0187 0.0108 0.0306 ( 1819 PWs) bands (ev): -21.0840 -21.0840 -16.5251 -16.5251 -5.4384 -5.4384 -4.5410 -4.5410 -4.5382 -4.5382 1.9636 1.9636 2.0422 2.0422 2.0478 2.0478 7.8604 7.8604 12.0354 12.0354 12.0700 12.0700 12.0909 12.0909 k = 0.0125 0.0072 0.0204 ( 1819 PWs) bands (ev): -21.0847 -21.0847 -16.5245 -16.5245 -5.4374 -5.4374 -4.5391 -4.5391 -4.5378 -4.5378 1.9664 1.9664 2.0465 2.0465 2.0490 2.0490 7.8448 7.8448 12.0478 12.0478 12.0623 12.0623 12.0830 12.0830 k = 0.0063 0.0036 0.0102 ( 1815 PWs) bands (ev): -21.0851 -21.0851 -16.5242 -16.5242 -5.4368 -5.4368 -4.5379 -4.5379 -4.5376 -4.5376 1.9680 1.9680 2.0492 2.0492 2.0498 2.0498 7.8355 7.8355 12.0540 12.0540 12.0573 12.0573 12.0800 12.0800 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -21.0852 -21.0852 -16.5241 -16.5241 -5.4366 -5.4366 -4.5375 -4.5375 -4.5375 -4.5375 1.9685 1.9685 2.0501 2.0501 2.0501 2.0501 7.8324 7.8324 12.0556 12.0556 12.0556 12.0556 12.0797 12.0797 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -21.0852 -21.0852 -16.5241 -16.5241 -5.4366 -5.4366 -4.5375 -4.5375 -4.5375 -4.5375 1.9685 1.9685 2.0501 2.0501 2.0501 2.0501 7.8324 7.8324 12.0556 12.0556 12.0556 12.0556 12.0797 12.0797 k = 0.0102 0.0059 0.0042 ( 1816 PWs) bands (ev): -21.0851 -21.0851 -16.5242 -16.5242 -5.4368 -5.4368 -4.5380 -4.5380 -4.5376 -4.5376 1.9680 1.9680 2.0493 2.0493 2.0496 2.0496 7.8355 7.8355 12.0543 12.0543 12.0571 12.0571 12.0800 12.0800 k = 0.0204 0.0118 0.0083 ( 1822 PWs) bands (ev): -21.0847 -21.0847 -16.5245 -16.5245 -5.4374 -5.4374 -4.5392 -4.5392 -4.5378 -4.5378 1.9664 1.9664 2.0471 2.0471 2.0484 2.0484 7.8448 7.8448 12.0490 12.0490 12.0618 12.0618 12.0823 12.0823 k = 0.0306 0.0177 0.0125 ( 1822 PWs) bands (ev): -21.0840 -21.0840 -16.5251 -16.5251 -5.4384 -5.4384 -4.5411 -4.5411 -4.5380 -4.5380 1.9637 1.9637 2.0435 2.0435 2.0464 2.0464 7.8604 7.8604 12.0384 12.0384 12.0695 12.0695 12.0884 12.0884 k = 0.0408 0.0236 0.0167 ( 1822 PWs) bands (ev): -21.0830 -21.0830 -16.5259 -16.5259 -5.4398 -5.4398 -4.5439 -4.5439 -4.5384 -4.5384 1.9600 1.9600 2.0385 2.0385 2.0436 2.0436 7.8820 7.8820 12.0225 12.0225 12.0803 12.0803 12.0982 12.0982 k = 0.0510 0.0295 0.0208 ( 1822 PWs) bands (ev): -21.0818 -21.0818 -16.5269 -16.5269 -5.4416 -5.4416 -4.5474 -4.5474 -4.5388 -4.5388 1.9551 1.9551 2.0322 2.0322 2.0400 2.0400 7.9097 7.9097 12.0020 12.0020 12.0941 12.0941 12.1116 12.1116 k = 0.0612 0.0353 0.0250 ( 1822 PWs) bands (ev): -21.0803 -21.0803 -16.5281 -16.5281 -5.4437 -5.4437 -4.5517 -4.5517 -4.5393 -4.5393 1.9490 1.9490 2.0248 2.0248 2.0356 2.0356 7.9433 7.9433 11.9775 11.9775 12.1109 12.1109 12.1282 12.1282 k = 0.0714 0.0412 0.0292 ( 1822 PWs) bands (ev): -21.0786 -21.0786 -16.5295 -16.5295 -5.4463 -5.4463 -4.5567 -4.5567 -4.5400 -4.5400 1.9418 1.9418 2.0165 2.0165 2.0305 2.0305 7.9827 7.9827 11.9497 11.9497 12.1306 12.1306 12.1478 12.1478 k = 0.0816 0.0471 0.0333 ( 1823 PWs) bands (ev): -21.0766 -21.0766 -16.5312 -16.5312 -5.4492 -5.4492 -4.5624 -4.5624 -4.5407 -4.5407 1.9332 1.9332 2.0072 2.0072 2.0247 2.0247 8.0276 8.0276 11.9191 11.9191 12.1532 12.1532 12.1705 12.1705 k = 0.0918 0.0530 0.0375 ( 1823 PWs) bands (ev): -21.0743 -21.0743 -16.5330 -16.5330 -5.4525 -5.4525 -4.5687 -4.5687 -4.5415 -4.5415 1.9234 1.9234 1.9973 1.9973 2.0182 2.0182 8.0779 8.0779 11.8864 11.8864 12.1786 12.1786 12.1959 12.1959 k = 0.1020 0.0589 0.0417 ( 1829 PWs) bands (ev): -21.0719 -21.0719 -16.5350 -16.5350 -5.4562 -5.4562 -4.5756 -4.5756 -4.5424 -4.5424 1.9122 1.9122 1.9869 1.9869 2.0110 2.0110 8.1334 8.1334 11.8521 11.8521 12.2066 12.2066 12.2242 12.2242 k = 0.1122 0.0648 0.0458 ( 1829 PWs) bands (ev): -21.0692 -21.0692 -16.5372 -16.5372 -5.4603 -5.4603 -4.5831 -4.5831 -4.5434 -4.5434 1.8997 1.8997 1.9761 1.9761 2.0032 2.0032 8.1939 8.1939 11.8168 11.8168 12.2373 12.2373 12.2551 12.2551 k = 0.1224 0.0707 0.0500 ( 1829 PWs) bands (ev): -21.0663 -21.0663 -16.5396 -16.5396 -5.4647 -5.4647 -4.5910 -4.5910 -4.5444 -4.5444 1.8859 1.8859 1.9650 1.9650 1.9948 1.9948 8.2590 8.2590 11.7811 11.7811 12.2705 12.2705 12.2885 12.2885 k = 0.1327 0.0766 0.0542 ( 1823 PWs) bands (ev): -21.0631 -21.0631 -16.5422 -16.5422 -5.4695 -5.4695 -4.5995 -4.5995 -4.5455 -4.5455 1.8709 1.8709 1.9538 1.9538 1.9858 1.9858 8.3285 8.3285 11.7454 11.7454 12.3060 12.3060 12.3243 12.3243 k = 0.1429 0.0825 0.0583 ( 1814 PWs) bands (ev): -21.0598 -21.0598 -16.5449 -16.5449 -5.4746 -5.4746 -4.6084 -4.6084 -4.5467 -4.5467 1.8548 1.8548 1.9424 1.9424 1.9763 1.9763 8.4021 8.4021 11.7103 11.7103 12.3437 12.3437 12.3624 12.3624 k = 0.1531 0.0884 0.0625 ( 1820 PWs) bands (ev): -21.0564 -21.0564 -16.5478 -16.5478 -5.4800 -5.4800 -4.6176 -4.6176 -4.5480 -4.5480 1.8376 1.8376 1.9309 1.9309 1.9664 1.9664 8.4796 8.4796 11.6762 11.6762 12.3835 12.3835 12.4026 12.4026 k = 0.1633 0.0943 0.0667 ( 1820 PWs) bands (ev): -21.0527 -21.0527 -16.5508 -16.5508 -5.4858 -5.4858 -4.6272 -4.6272 -4.5493 -4.5493 1.8195 1.8195 1.9193 1.9193 1.9560 1.9560 8.5604 8.5604 11.6436 11.6436 12.4252 12.4252 12.4447 12.4447 k = 0.1735 0.1002 0.0708 ( 1820 PWs) bands (ev): -21.0489 -21.0489 -16.5539 -16.5539 -5.4918 -5.4918 -4.6370 -4.6370 -4.5506 -4.5506 1.8008 1.8008 1.9076 1.9076 1.9452 1.9452 8.6443 8.6443 11.6130 11.6130 12.4685 12.4685 12.4886 12.4886 k = 0.1837 0.1060 0.0750 ( 1814 PWs) bands (ev): -21.0450 -21.0450 -16.5571 -16.5571 -5.4982 -5.4982 -4.6470 -4.6470 -4.5520 -4.5520 1.7815 1.7815 1.8958 1.8958 1.9342 1.9342 8.7308 8.7308 11.5848 11.5848 12.5134 12.5134 12.5341 12.5341 k = 0.1939 0.1119 0.0792 ( 1814 PWs) bands (ev): -21.0409 -21.0409 -16.5605 -16.5605 -5.5048 -5.5048 -4.6572 -4.6572 -4.5534 -4.5534 1.7617 1.7617 1.8839 1.8839 1.9228 1.9228 8.8195 8.8195 11.5595 11.5595 12.5596 12.5596 12.5808 12.5808 k = 0.2041 0.1178 0.0833 ( 1811 PWs) bands (ev): -21.0367 -21.0367 -16.5639 -16.5639 -5.5116 -5.5116 -4.6675 -4.6675 -4.5549 -4.5549 1.7417 1.7417 1.8719 1.8719 1.9112 1.9112 8.9099 8.9099 11.5374 11.5374 12.6068 12.6068 12.6287 12.6287 k = 0.2143 0.1237 0.0875 ( 1823 PWs) bands (ev): -21.0325 -21.0325 -16.5674 -16.5674 -5.5188 -5.5188 -4.6779 -4.6779 -4.5563 -4.5563 1.7214 1.7214 1.8599 1.8599 1.8993 1.8993 9.0014 9.0014 11.5190 11.5190 12.6549 12.6549 12.6774 12.6774 k = 0.2245 0.1296 0.0916 ( 1817 PWs) bands (ev): -21.0281 -21.0281 -16.5710 -16.5710 -5.5260 -5.5260 -4.6882 -4.6882 -4.5578 -4.5578 1.7011 1.7011 1.8479 1.8479 1.8874 1.8874 9.0936 9.0936 11.5048 11.5048 12.7035 12.7035 12.7267 12.7267 k = 0.2347 0.1355 0.0958 ( 1817 PWs) bands (ev): -21.0238 -21.0238 -16.5746 -16.5746 -5.5335 -5.5335 -4.6985 -4.6985 -4.5593 -4.5593 1.6807 1.6807 1.8359 1.8359 1.8754 1.8754 9.1857 9.1857 11.4952 11.4952 12.7524 12.7524 12.7764 12.7764 k = 0.2449 0.1414 0.1000 ( 1820 PWs) bands (ev): -21.0193 -21.0193 -16.5782 -16.5782 -5.5412 -5.5412 -4.7087 -4.7087 -4.5608 -4.5608 1.6606 1.6606 1.8239 1.8239 1.8633 1.8633 9.2771 9.2771 11.4908 11.4908 12.8013 12.8013 12.8260 12.8260 k = 0.2551 0.1473 0.1041 ( 1820 PWs) bands (ev): -21.0149 -21.0149 -16.5819 -16.5819 -5.5489 -5.5489 -4.7187 -4.7187 -4.5624 -4.5624 1.6406 1.6406 1.8120 1.8120 1.8512 1.8512 9.3671 9.3671 11.4920 11.4920 12.8500 12.8500 12.8755 12.8755 k = 0.2653 0.1532 0.1083 ( 1823 PWs) bands (ev): -21.0105 -21.0105 -16.5856 -16.5856 -5.5568 -5.5568 -4.7286 -4.7286 -4.5639 -4.5639 1.6208 1.6208 1.8002 1.8002 1.8392 1.8392 9.4549 9.4549 11.4993 11.4993 12.8982 12.8982 12.9244 12.9244 k = 0.2755 0.1591 0.1125 ( 1829 PWs) bands (ev): -21.0060 -21.0060 -16.5892 -16.5892 -5.5647 -5.5647 -4.7383 -4.7383 -4.5654 -4.5654 1.6014 1.6014 1.7885 1.7885 1.8273 1.8273 9.5397 9.5397 11.5132 11.5132 12.9456 12.9456 12.9726 12.9726 k = 0.2857 0.1650 0.1166 ( 1829 PWs) bands (ev): -21.0017 -21.0017 -16.5929 -16.5929 -5.5726 -5.5726 -4.7477 -4.7477 -4.5668 -4.5668 1.5825 1.5825 1.7771 1.7771 1.8156 1.8156 9.6207 9.6207 11.5341 11.5341 12.9919 12.9919 13.0197 13.0197 k = 0.2959 0.1708 0.1208 ( 1829 PWs) bands (ev): -20.9973 -20.9973 -16.5964 -16.5964 -5.5805 -5.5805 -4.7568 -4.7568 -4.5683 -4.5683 1.5641 1.5641 1.7659 1.7659 1.8041 1.8041 9.6973 9.6973 11.5625 11.5625 13.0371 13.0371 13.0655 13.0655 k = 0.3061 0.1767 0.1250 ( 1829 PWs) bands (ev): -20.9931 -20.9931 -16.6000 -16.6000 -5.5883 -5.5883 -4.7656 -4.7656 -4.5697 -4.5697 1.5461 1.5461 1.7549 1.7549 1.7928 1.7928 9.7687 9.7687 11.5985 11.5985 13.0807 13.0807 13.1098 13.1098 k = 0.3163 0.1826 0.1291 ( 1829 PWs) bands (ev): -20.9889 -20.9889 -16.6034 -16.6034 -5.5961 -5.5961 -4.7741 -4.7741 -4.5711 -4.5711 1.5289 1.5289 1.7443 1.7443 1.7818 1.7818 9.8346 9.8346 11.6422 11.6422 13.1227 13.1227 13.1523 13.1523 k = 0.3265 0.1885 0.1333 ( 1823 PWs) bands (ev): -20.9848 -20.9848 -16.6068 -16.6068 -5.6037 -5.6037 -4.7822 -4.7822 -4.5724 -4.5724 1.5123 1.5123 1.7340 1.7340 1.7712 1.7712 9.8945 9.8945 11.6934 11.6934 13.1628 13.1628 13.1930 13.1930 k = 0.3367 0.1944 0.1375 ( 1820 PWs) bands (ev): -20.9809 -20.9809 -16.6100 -16.6100 -5.6111 -5.6111 -4.7899 -4.7899 -4.5737 -4.5737 1.4963 1.4963 1.7241 1.7241 1.7609 1.7609 9.9484 9.9484 11.7517 11.7517 13.2010 13.2010 13.2316 13.2316 k = 0.3469 0.2003 0.1416 ( 1820 PWs) bands (ev): -20.9771 -20.9771 -16.6132 -16.6132 -5.6184 -5.6184 -4.7973 -4.7973 -4.5749 -4.5749 1.4812 1.4812 1.7146 1.7146 1.7510 1.7510 9.9962 9.9962 11.8164 11.8164 13.2370 13.2370 13.2680 13.2680 k = 0.3571 0.2062 0.1458 ( 1838 PWs) bands (ev): -20.9735 -20.9735 -16.6162 -16.6162 -5.6254 -5.6254 -4.8042 -4.8042 -4.5761 -4.5761 1.4668 1.4668 1.7055 1.7055 1.7416 1.7416 10.0383 10.0383 11.8866 11.8866 13.2709 13.2709 13.3022 13.3022 k = 0.3673 0.2121 0.1500 ( 1832 PWs) bands (ev): -20.9700 -20.9700 -16.6191 -16.6191 -5.6320 -5.6320 -4.8106 -4.8106 -4.5772 -4.5772 1.4532 1.4532 1.6969 1.6969 1.7327 1.7327 10.0750 10.0750 11.9613 11.9613 13.3024 13.3024 13.3341 13.3341 k = 0.3776 0.2180 0.1541 ( 1832 PWs) bands (ev): -20.9668 -20.9668 -16.6218 -16.6218 -5.6384 -5.6384 -4.8167 -4.8167 -4.5783 -4.5783 1.4406 1.4406 1.6888 1.6888 1.7243 1.7243 10.1068 10.1068 12.0391 12.0391 13.3317 13.3317 13.3636 13.3636 k = 0.3878 0.2239 0.1583 ( 1832 PWs) bands (ev): -20.9637 -20.9637 -16.6243 -16.6243 -5.6444 -5.6444 -4.8222 -4.8222 -4.5793 -4.5793 1.4288 1.4288 1.6813 1.6813 1.7165 1.7165 10.1340 10.1340 12.1188 12.1188 13.3586 13.3586 13.3906 13.3906 k = 0.3980 0.2298 0.1625 ( 1832 PWs) bands (ev): -20.9609 -20.9609 -16.6267 -16.6267 -5.6500 -5.6500 -4.8273 -4.8273 -4.5802 -4.5802 1.4179 1.4179 1.6743 1.6743 1.7092 1.7092 10.1573 10.1573 12.1988 12.1988 13.3832 13.3832 13.4153 13.4153 k = 0.4082 0.2357 0.1666 ( 1829 PWs) bands (ev): -20.9582 -20.9582 -16.6289 -16.6289 -5.6552 -5.6552 -4.8320 -4.8320 -4.5810 -4.5810 1.4080 1.4080 1.6679 1.6679 1.7026 1.7026 10.1771 10.1771 12.2777 12.2777 13.4053 13.4053 13.4376 13.4376 k = 0.4184 0.2415 0.1708 ( 1817 PWs) bands (ev): -20.9559 -20.9559 -16.6308 -16.6308 -5.6599 -5.6599 -4.8361 -4.8361 -4.5818 -4.5818 1.3991 1.3991 1.6621 1.6621 1.6966 1.6966 10.1937 10.1937 12.3540 12.3540 13.4251 13.4251 13.4574 13.4574 k = 0.4286 0.2474 0.1750 ( 1817 PWs) bands (ev): -20.9537 -20.9537 -16.6326 -16.6326 -5.6641 -5.6641 -4.8398 -4.8398 -4.5824 -4.5824 1.3912 1.3912 1.6570 1.6570 1.6912 1.6912 10.2076 10.2076 12.4260 12.4260 13.4425 13.4425 13.4749 13.4749 k = 0.4388 0.2533 0.1791 ( 1808 PWs) bands (ev): -20.9519 -20.9519 -16.6341 -16.6341 -5.6679 -5.6679 -4.8430 -4.8430 -4.5830 -4.5830 1.3843 1.3843 1.6525 1.6525 1.6865 1.6865 10.2190 10.2190 12.4924 12.4924 13.4576 13.4576 13.4899 13.4899 k = 0.4490 0.2592 0.1833 ( 1808 PWs) bands (ev): -20.9503 -20.9503 -16.6354 -16.6354 -5.6710 -5.6710 -4.8457 -4.8457 -4.5835 -4.5835 1.3784 1.3784 1.6487 1.6487 1.6825 1.6825 10.2283 10.2283 12.5516 12.5516 13.4703 13.4703 13.5026 13.5026 k = 0.4592 0.2651 0.1875 ( 1808 PWs) bands (ev): -20.9490 -20.9490 -16.6365 -16.6365 -5.6737 -5.6737 -4.8479 -4.8479 -4.5839 -4.5839 1.3736 1.3736 1.6456 1.6456 1.6793 1.6793 10.2357 10.2357 12.6023 12.6023 13.4807 13.4807 13.5130 13.5130 k = 0.4694 0.2710 0.1916 ( 1808 PWs) bands (ev): -20.9480 -20.9480 -16.6374 -16.6374 -5.6757 -5.6757 -4.8496 -4.8496 -4.5843 -4.5843 1.3698 1.3698 1.6431 1.6431 1.6767 1.6767 10.2412 10.2412 12.6431 12.6431 13.4887 13.4887 13.5211 13.5211 k = 0.4796 0.2769 0.1958 ( 1802 PWs) bands (ev): -20.9472 -20.9472 -16.6380 -16.6380 -5.6772 -5.6772 -4.8508 -4.8508 -4.5845 -4.5845 1.3672 1.3672 1.6413 1.6413 1.6749 1.6749 10.2451 10.2451 12.6731 12.6731 13.4945 13.4945 13.5268 13.5268 k = 0.4898 0.2828 0.2000 ( 1802 PWs) bands (ev): -20.9468 -20.9468 -16.6383 -16.6383 -5.6781 -5.6781 -4.8516 -4.8516 -4.5846 -4.5846 1.3655 1.3655 1.6403 1.6403 1.6738 1.6738 10.2474 10.2474 12.6915 12.6915 13.4979 13.4979 13.5302 13.5302 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6385 -16.6385 -5.6784 -5.6784 -4.8518 -4.8518 -4.5847 -4.5847 1.3650 1.3650 1.6399 1.6399 1.6734 1.6734 10.2481 10.2481 12.6976 12.6976 13.4991 13.4991 13.5314 13.5314 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6385 -16.6385 -5.6784 -5.6784 -4.8518 -4.8518 -4.5847 -4.5847 1.3650 1.3650 1.6399 1.6399 1.6734 1.6734 10.2481 10.2481 12.6976 12.6976 13.4991 13.4991 13.5314 13.5314 k = 0.5036 0.2784 0.2100 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6384 -16.6384 -5.6787 -5.6787 -4.8522 -4.8522 -4.5853 -4.5853 1.3659 1.3659 1.6404 1.6404 1.6738 1.6738 10.2494 10.2494 12.6932 12.6932 13.5001 13.5001 13.5324 13.5324 k = 0.5071 0.2681 0.2158 ( 1802 PWs) bands (ev): -20.9465 -20.9465 -16.6383 -16.6383 -5.6794 -5.6794 -4.8534 -4.8534 -4.5872 -4.5872 1.3685 1.3685 1.6418 1.6418 1.6752 1.6752 10.2534 10.2534 12.6800 12.6800 13.5028 13.5028 13.5356 13.5356 k = 0.5107 0.2577 0.2216 ( 1807 PWs) bands (ev): -20.9462 -20.9462 -16.6381 -16.6381 -5.6805 -5.6805 -4.8553 -4.8553 -4.5903 -4.5903 1.3728 1.3728 1.6441 1.6441 1.6775 1.6775 10.2600 10.2600 12.6586 12.6586 13.5062 13.5062 13.5416 13.5416 k = 0.5143 0.2474 0.2275 ( 1808 PWs) bands (ev): -20.9459 -20.9459 -16.6378 -16.6378 -5.6822 -5.6822 -4.8580 -4.8580 -4.5945 -4.5945 1.3787 1.3787 1.6473 1.6473 1.6807 1.6807 10.2691 10.2691 12.6297 12.6297 13.5088 13.5088 13.5514 13.5514 k = 0.5179 0.2371 0.2333 ( 1810 PWs) bands (ev): -20.9455 -20.9455 -16.6375 -16.6375 -5.6843 -5.6843 -4.8615 -4.8615 -4.5998 -4.5998 1.3861 1.3861 1.6513 1.6513 1.6850 1.6850 10.2808 10.2808 12.5943 12.5943 13.5092 13.5092 13.5655 13.5655 k = 0.5214 0.2268 0.2391 ( 1810 PWs) bands (ev): -20.9451 -20.9451 -16.6370 -16.6370 -5.6869 -5.6869 -4.8657 -4.8657 -4.6062 -4.6062 1.3950 1.3950 1.6559 1.6559 1.6905 1.6905 10.2950 10.2950 12.5533 12.5533 13.5068 13.5068 13.5839 13.5839 k = 0.5250 0.2165 0.2449 ( 1812 PWs) bands (ev): -20.9445 -20.9445 -16.6365 -16.6365 -5.6900 -5.6900 -4.8707 -4.8707 -4.6135 -4.6135 1.4052 1.4052 1.6611 1.6611 1.6972 1.6972 10.3115 10.3115 12.5076 12.5076 13.5012 13.5012 13.6065 13.6065 k = 0.5286 0.2062 0.2508 ( 1811 PWs) bands (ev): -20.9438 -20.9438 -16.6360 -16.6360 -5.6935 -5.6935 -4.8764 -4.8764 -4.6217 -4.6217 1.4165 1.4165 1.6668 1.6668 1.7053 1.7053 10.3303 10.3303 12.4582 12.4582 13.4920 13.4920 13.6331 13.6331 k = 0.5321 0.1959 0.2566 ( 1813 PWs) bands (ev): -20.9431 -20.9431 -16.6353 -16.6353 -5.6975 -5.6975 -4.8829 -4.8829 -4.6305 -4.6305 1.4288 1.4288 1.6729 1.6729 1.7147 1.7147 10.3512 10.3512 12.4060 12.4060 13.4792 13.4792 13.6635 13.6635 k = 0.5357 0.1856 0.2624 ( 1805 PWs) bands (ev): -20.9423 -20.9423 -16.6346 -16.6346 -5.7019 -5.7019 -4.8901 -4.8901 -4.6400 -4.6400 1.4419 1.4419 1.6793 1.6793 1.7256 1.7256 10.3740 10.3740 12.3517 12.3517 13.4626 13.4626 13.6975 13.6975 k = 0.5393 0.1753 0.2683 ( 1804 PWs) bands (ev): -20.9415 -20.9415 -16.6339 -16.6339 -5.7068 -5.7068 -4.8980 -4.8980 -4.6499 -4.6499 1.4558 1.4558 1.6860 1.6860 1.7379 1.7379 10.3985 10.3985 12.2963 12.2963 13.4423 13.4423 13.7353 13.7353 k = 0.5429 0.1650 0.2741 ( 1804 PWs) bands (ev): -20.9406 -20.9406 -16.6330 -16.6330 -5.7121 -5.7121 -4.9065 -4.9065 -4.6602 -4.6602 1.4701 1.4701 1.6930 1.6930 1.7515 1.7515 10.4245 10.4245 12.2403 12.2403 13.4183 13.4183 13.7766 13.7766 k = 0.5464 0.1546 0.2799 ( 1804 PWs) bands (ev): -20.9396 -20.9396 -16.6322 -16.6322 -5.7178 -5.7178 -4.9156 -4.9156 -4.6707 -4.6707 1.4849 1.4849 1.7003 1.7003 1.7664 1.7664 10.4515 10.4515 12.1846 12.1846 13.3908 13.3908 13.8214 13.8214 k = 0.5500 0.1443 0.2858 ( 1802 PWs) bands (ev): -20.9386 -20.9386 -16.6313 -16.6313 -5.7240 -5.7240 -4.9253 -4.9253 -4.6814 -4.6814 1.4998 1.4998 1.7078 1.7078 1.7825 1.7825 10.4792 10.4792 12.1299 12.1299 13.3602 13.3602 13.8698 13.8698 k = 0.5536 0.1340 0.2916 ( 1802 PWs) bands (ev): -20.9376 -20.9376 -16.6303 -16.6303 -5.7305 -5.7305 -4.9355 -4.9355 -4.6921 -4.6921 1.5150 1.5150 1.7156 1.7156 1.7995 1.7995 10.5070 10.5070 12.0771 12.0771 13.3265 13.3265 13.9216 13.9216 k = 0.5571 0.1237 0.2974 ( 1800 PWs) bands (ev): -20.9365 -20.9365 -16.6293 -16.6293 -5.7374 -5.7374 -4.9461 -4.9461 -4.7027 -4.7027 1.5302 1.5302 1.7236 1.7236 1.8175 1.8175 10.5343 10.5343 12.0271 12.0271 13.2903 13.2903 13.9769 13.9769 k = 0.5607 0.1134 0.3033 ( 1804 PWs) bands (ev): -20.9354 -20.9354 -16.6283 -16.6283 -5.7447 -5.7447 -4.9570 -4.9570 -4.7133 -4.7133 1.5453 1.5453 1.7319 1.7319 1.8361 1.8361 10.5605 10.5605 11.9806 11.9806 13.2518 13.2518 14.0356 14.0356 k = 0.5643 0.1031 0.3091 ( 1807 PWs) bands (ev): -20.9343 -20.9343 -16.6273 -16.6273 -5.7522 -5.7522 -4.9682 -4.9682 -4.7236 -4.7236 1.5604 1.5604 1.7404 1.7404 1.8552 1.8552 10.5846 10.5846 11.9388 11.9388 13.2112 13.2112 14.0975 14.0975 k = 0.5679 0.0928 0.3149 ( 1807 PWs) bands (ev): -20.9331 -20.9331 -16.6262 -16.6262 -5.7601 -5.7601 -4.9796 -4.9796 -4.7337 -4.7337 1.5754 1.5754 1.7491 1.7491 1.8746 1.8746 10.6057 10.6057 11.9027 11.9027 13.1690 13.1690 14.1627 14.1627 k = 0.5714 0.0825 0.3208 ( 1807 PWs) bands (ev): -20.9320 -20.9320 -16.6251 -16.6251 -5.7681 -5.7681 -4.9909 -4.9909 -4.7435 -4.7435 1.5903 1.5903 1.7580 1.7580 1.8941 1.8941 10.6229 10.6229 11.8733 11.8733 13.1253 13.1253 14.2312 14.2312 k = 0.5750 0.0722 0.3266 ( 1807 PWs) bands (ev): -20.9308 -20.9308 -16.6241 -16.6241 -5.7764 -5.7764 -5.0023 -5.0023 -4.7530 -4.7530 1.6050 1.6050 1.7671 1.7671 1.9136 1.9136 10.6351 10.6351 11.8518 11.8518 13.0805 13.0805 14.3027 14.3027 k = 0.5786 0.0619 0.3324 ( 1811 PWs) bands (ev): -20.9297 -20.9297 -16.6230 -16.6230 -5.7849 -5.7849 -5.0135 -5.0135 -4.7621 -4.7621 1.6195 1.6195 1.7764 1.7764 1.9328 1.9328 10.6414 10.6414 11.8389 11.8389 13.0347 13.0347 14.3772 14.3772 k = 0.5821 0.0515 0.3383 ( 1814 PWs) bands (ev): -20.9286 -20.9286 -16.6219 -16.6219 -5.7934 -5.7934 -5.0245 -5.0245 -4.7709 -4.7709 1.6339 1.6339 1.7857 1.7857 1.9514 1.9514 10.6414 10.6414 11.8353 11.8353 12.9882 12.9882 14.4547 14.4547 k = 0.5857 0.0412 0.3441 ( 1814 PWs) bands (ev): -20.9275 -20.9275 -16.6208 -16.6208 -5.8020 -5.8020 -5.0351 -5.0351 -4.7793 -4.7793 1.6481 1.6481 1.7952 1.7952 1.9695 1.9695 10.6346 10.6346 11.8410 11.8410 12.9410 12.9410 14.5349 14.5349 k = 0.5893 0.0309 0.3499 ( 1813 PWs) bands (ev): -20.9265 -20.9265 -16.6197 -16.6197 -5.8106 -5.8106 -5.0453 -5.0453 -4.7872 -4.7872 1.6621 1.6621 1.8047 1.8047 1.9867 1.9867 10.6214 10.6214 11.8560 11.8560 12.8932 12.8932 14.6177 14.6177 k = 0.5929 0.0206 0.3558 ( 1809 PWs) bands (ev): -20.9255 -20.9255 -16.6187 -16.6187 -5.8191 -5.8191 -5.0551 -5.0551 -4.7948 -4.7948 1.6760 1.6760 1.8143 1.8143 2.0029 2.0029 10.6022 10.6022 11.8797 11.8797 12.8449 12.8449 14.7030 14.7030 k = 0.5964 0.0103 0.3616 ( 1809 PWs) bands (ev): -20.9246 -20.9246 -16.6176 -16.6176 -5.8274 -5.8274 -5.0643 -5.0643 -4.8019 -4.8019 1.6896 1.6896 1.8240 1.8240 2.0179 2.0179 10.5776 10.5776 11.9110 11.9110 12.7961 12.7961 14.7905 14.7905 k = 0.6000-0.0000 0.3674 ( 1809 PWs) bands (ev): -20.9237 -20.9237 -16.6166 -16.6166 -5.8355 -5.8355 -5.0729 -5.0729 -4.8086 -4.8086 1.7031 1.7031 1.8336 1.8336 2.0317 2.0317 10.5487 10.5487 11.9490 11.9490 12.7468 12.7468 14.8800 14.8800 k = 0.6036-0.0103 0.3733 ( 1805 PWs) bands (ev): -20.9229 -20.9229 -16.6156 -16.6156 -5.8434 -5.8434 -5.0809 -5.0809 -4.8149 -4.8149 1.7163 1.7163 1.8432 1.8432 2.0442 2.0442 10.5162 10.5162 11.9927 11.9927 12.6969 12.6969 14.9711 14.9711 k = 0.6071-0.0206 0.3791 ( 1801 PWs) bands (ev): -20.9222 -20.9222 -16.6146 -16.6146 -5.8509 -5.8509 -5.0882 -5.0882 -4.8207 -4.8207 1.7294 1.7294 1.8528 1.8528 2.0551 2.0551 10.4812 10.4812 12.0408 12.0408 12.6465 12.6465 15.0633 15.0633 k = 0.6107-0.0309 0.3849 ( 1803 PWs) bands (ev): -20.9215 -20.9215 -16.6137 -16.6137 -5.8579 -5.8579 -5.0948 -5.0948 -4.8260 -4.8260 1.7422 1.7422 1.8624 1.8624 2.0644 2.0644 10.4443 10.4443 12.0924 12.0924 12.5953 12.5953 15.1561 15.1561 k = 0.6143-0.0412 0.3908 ( 1801 PWs) bands (ev): -20.9210 -20.9210 -16.6128 -16.6128 -5.8645 -5.8645 -5.1006 -5.1006 -4.8309 -4.8309 1.7548 1.7548 1.8718 1.8718 2.0721 2.0721 10.4064 10.4064 12.1466 12.1466 12.5434 12.5434 15.2482 15.2482 k = 0.6179-0.0515 0.3966 ( 1798 PWs) bands (ev): -20.9206 -20.9206 -16.6119 -16.6119 -5.8705 -5.8705 -5.1057 -5.1057 -4.8353 -4.8353 1.7672 1.7672 1.8812 1.8812 2.0781 2.0781 10.3679 10.3679 12.2023 12.2023 12.4909 12.4909 15.3373 15.3373 k = 0.6214-0.0619 0.4024 ( 1794 PWs) bands (ev): -20.9203 -20.9203 -16.6110 -16.6110 -5.8759 -5.8759 -5.1100 -5.1100 -4.8392 -4.8392 1.7793 1.7793 1.8904 1.8904 2.0824 2.0824 10.3294 10.3294 12.2580 12.2580 12.4385 12.4385 15.4151 15.4151 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.6188-0.0686 0.4185 ( 1796 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1139 -5.1139 -4.8425 -4.8425 1.7888 1.7888 1.9021 1.9021 2.0849 2.0849 10.2938 10.2938 12.3033 12.3033 12.3921 12.3921 15.4483 15.4483 k = 0.6125-0.0650 0.4287 ( 1799 PWs) bands (ev): -20.9200 -20.9200 -16.6102 -16.6102 -5.8806 -5.8806 -5.1150 -5.1150 -4.8419 -4.8419 1.7821 1.7821 1.9090 1.9090 2.0848 2.0848 10.3014 10.3014 12.2902 12.2902 12.3936 12.3936 15.4251 15.4251 k = 0.6062-0.0613 0.4389 ( 1797 PWs) bands (ev): -20.9199 -20.9199 -16.6102 -16.6102 -5.8806 -5.8806 -5.1169 -5.1169 -4.8409 -4.8409 1.7725 1.7725 1.9190 1.9190 2.0847 2.0847 10.3140 10.3140 12.2683 12.2683 12.3965 12.3965 15.3906 15.3906 k = 0.6000-0.0577 0.4491 ( 1799 PWs) bands (ev): -20.9198 -20.9198 -16.6103 -16.6103 -5.8805 -5.8805 -5.1193 -5.1193 -4.8396 -4.8396 1.7612 1.7612 1.9308 1.9308 2.0846 2.0846 10.3315 10.3315 12.2377 12.2377 12.4010 12.4010 15.3485 15.3485 k = 0.5938-0.0541 0.4593 ( 1797 PWs) bands (ev): -20.9196 -20.9196 -16.6103 -16.6103 -5.8805 -5.8805 -5.1224 -5.1224 -4.8381 -4.8381 1.7491 1.7491 1.9436 1.9436 2.0844 2.0844 10.3539 10.3539 12.1992 12.1992 12.4072 12.4072 15.3018 15.3018 k = 0.5875-0.0505 0.4695 ( 1801 PWs) bands (ev): -20.9194 -20.9194 -16.6104 -16.6104 -5.8804 -5.8804 -5.1259 -5.1259 -4.8364 -4.8364 1.7367 1.7367 1.9568 1.9568 2.0842 2.0842 10.3812 10.3812 12.1534 12.1534 12.4149 12.4149 15.2525 15.2525 k = 0.5813-0.0469 0.4797 ( 1797 PWs) bands (ev): -20.9192 -20.9192 -16.6105 -16.6105 -5.8803 -5.8803 -5.1297 -5.1297 -4.8345 -4.8345 1.7243 1.7243 1.9700 1.9700 2.0839 2.0839 10.4132 10.4132 12.1013 12.1013 12.4240 12.4240 15.2021 15.2021 k = 0.5750-0.0433 0.4899 ( 1797 PWs) bands (ev): -20.9190 -20.9190 -16.6106 -16.6106 -5.8803 -5.8803 -5.1339 -5.1339 -4.8325 -4.8325 1.7123 1.7123 1.9830 1.9830 2.0836 2.0836 10.4498 10.4498 12.0438 12.0438 12.4343 12.4343 15.1516 15.1516 k = 0.5687-0.0397 0.5001 ( 1803 PWs) bands (ev): -20.9187 -20.9187 -16.6107 -16.6107 -5.8803 -5.8803 -5.1382 -5.1382 -4.8305 -4.8305 1.7008 1.7008 1.9955 1.9955 2.0834 2.0834 10.4908 10.4908 11.9815 11.9815 12.4457 12.4457 15.1018 15.1018 k = 0.5625-0.0361 0.5103 ( 1805 PWs) bands (ev): -20.9185 -20.9185 -16.6108 -16.6108 -5.8803 -5.8803 -5.1425 -5.1425 -4.8286 -4.8286 1.6900 1.6900 2.0074 2.0074 2.0831 2.0831 10.5362 10.5362 11.9154 11.9154 12.4578 12.4578 15.0533 15.0533 k = 0.5563-0.0325 0.5205 ( 1805 PWs) bands (ev): -20.9182 -20.9182 -16.6109 -16.6109 -5.8803 -5.8803 -5.1468 -5.1468 -4.8267 -4.8267 1.6799 1.6799 2.0185 2.0185 2.0828 2.0828 10.5857 10.5857 11.8461 11.8461 12.4705 12.4705 15.0068 15.0068 k = 0.5500-0.0289 0.5307 ( 1799 PWs) bands (ev): -20.9179 -20.9179 -16.6110 -16.6110 -5.8803 -5.8803 -5.1509 -5.1509 -4.8250 -4.8250 1.6707 1.6707 2.0286 2.0286 2.0826 2.0826 10.6391 10.6391 11.7744 11.7744 12.4834 12.4834 14.9628 14.9628 k = 0.5437-0.0253 0.5409 ( 1801 PWs) bands (ev): -20.9176 -20.9176 -16.6111 -16.6111 -5.8804 -5.8804 -5.1548 -5.1548 -4.8235 -4.8235 1.6624 1.6624 2.0378 2.0378 2.0824 2.0824 10.6962 10.6962 11.7008 11.7008 12.4964 12.4964 14.9217 14.9217 k = 0.5375-0.0217 0.5511 ( 1798 PWs) bands (ev): -20.9174 -20.9174 -16.6111 -16.6111 -5.8805 -5.8805 -5.1583 -5.1583 -4.8221 -4.8221 1.6551 1.6551 2.0457 2.0457 2.0824 2.0824 10.7566 10.7566 11.6259 11.6259 12.5089 12.5089 14.8843 14.8843 k = 0.5312-0.0180 0.5613 ( 1798 PWs) bands (ev): -20.9172 -20.9172 -16.6112 -16.6112 -5.8807 -5.8807 -5.1615 -5.1615 -4.8209 -4.8209 1.6489 1.6489 2.0524 2.0524 2.0825 2.0825 10.8202 10.8202 11.5502 11.5502 12.5206 12.5206 14.8510 14.8510 k = 0.5250-0.0144 0.5715 ( 1796 PWs) bands (ev): -20.9169 -20.9169 -16.6113 -16.6113 -5.8808 -5.8808 -5.1641 -5.1641 -4.8200 -4.8200 1.6437 1.6437 2.0577 2.0577 2.0829 2.0829 10.8865 10.8865 11.4742 11.4742 12.5311 12.5311 14.8224 14.8224 k = 0.5188-0.0108 0.5818 ( 1794 PWs) bands (ev): -20.9168 -20.9168 -16.6114 -16.6114 -5.8810 -5.8810 -5.1663 -5.1663 -4.8193 -4.8193 1.6397 1.6397 2.0615 2.0615 2.0836 2.0836 10.9552 10.9552 11.3982 11.3982 12.5400 12.5400 14.7992 14.7992 k = 0.5125-0.0072 0.5920 ( 1796 PWs) bands (ev): -20.9166 -20.9166 -16.6114 -16.6114 -5.8811 -5.8811 -5.1679 -5.1679 -4.8188 -4.8188 1.6368 1.6368 2.0639 2.0639 2.0844 2.0844 11.0257 11.0257 11.3228 11.3228 12.5467 12.5467 14.7819 14.7819 k = 0.5062-0.0036 0.6022 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8812 -5.8812 -5.1688 -5.1688 -4.8185 -4.8185 1.6351 1.6351 2.0651 2.0651 2.0850 2.0850 11.0969 11.0969 11.2488 11.2488 12.5510 12.5510 14.7712 14.7712 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8813 -5.8813 -5.1692 -5.1692 -4.8184 -4.8184 1.6345 1.6345 2.0655 2.0655 2.0853 2.0853 11.1543 11.1543 11.1905 11.1905 12.5525 12.5525 14.7676 14.7676 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -20.9165 -20.9165 -16.6115 -16.6115 -5.8813 -5.8813 -5.1692 -5.1692 -4.8184 -4.8184 1.6345 1.6345 2.0655 2.0655 2.0853 2.0853 11.1543 11.1543 11.1905 11.1905 12.5525 12.5525 14.7676 14.7676 k = 0.5000 0.0072 0.6022 ( 1800 PWs) bands (ev): -20.9166 -20.9166 -16.6115 -16.6115 -5.8809 -5.8809 -5.1686 -5.1686 -4.8182 -4.8182 1.6343 1.6343 2.0648 2.0648 2.0846 2.0846 11.1543 11.1543 11.1906 11.1906 12.5542 12.5542 14.7698 14.7698 k = 0.5000 0.0144 0.5920 ( 1796 PWs) bands (ev): -20.9167 -20.9167 -16.6116 -16.6116 -5.8798 -5.8798 -5.1671 -5.1671 -4.8177 -4.8177 1.6338 1.6338 2.0627 2.0627 2.0823 2.0823 11.1534 11.1534 11.1917 11.1917 12.5592 12.5592 14.7767 14.7767 k = 0.5000 0.0217 0.5818 ( 1790 PWs) bands (ev): -20.9169 -20.9169 -16.6118 -16.6118 -5.8779 -5.8779 -5.1645 -5.1645 -4.8168 -4.8168 1.6330 1.6330 2.0593 2.0593 2.0786 2.0786 11.1498 11.1498 11.1955 11.1955 12.5676 12.5676 14.7879 14.7879 k = 0.5000 0.0289 0.5715 ( 1792 PWs) bands (ev): -20.9172 -20.9172 -16.6121 -16.6121 -5.8753 -5.8753 -5.1610 -5.1610 -4.8156 -4.8156 1.6319 1.6319 2.0545 2.0545 2.0734 2.0734 11.1422 11.1422 11.2035 11.2035 12.5793 12.5793 14.8032 14.8032 k = 0.5000 0.0361 0.5613 ( 1796 PWs) bands (ev): -20.9177 -20.9177 -16.6125 -16.6125 -5.8719 -5.8719 -5.1564 -5.1564 -4.8141 -4.8141 1.6304 1.6304 2.0484 2.0484 2.0669 2.0669 11.1307 11.1307 11.2157 11.2157 12.5941 12.5941 14.8223 14.8223 k = 0.5000 0.0433 0.5511 ( 1800 PWs) bands (ev): -20.9182 -20.9182 -16.6130 -16.6130 -5.8679 -5.8679 -5.1509 -5.1509 -4.8121 -4.8121 1.6286 1.6286 2.0408 2.0408 2.0590 2.0590 11.1157 11.1157 11.2317 11.2317 12.6122 12.6122 14.8445 14.8445 k = 0.5000 0.0505 0.5409 ( 1802 PWs) bands (ev): -20.9187 -20.9187 -16.6135 -16.6135 -5.8633 -5.8633 -5.1445 -5.1445 -4.8098 -4.8098 1.6265 1.6265 2.0319 2.0319 2.0500 2.0500 11.0977 11.0977 11.2512 11.2512 12.6333 12.6333 14.8689 14.8689 k = 0.5000 0.0577 0.5307 ( 1800 PWs) bands (ev): -20.9194 -20.9194 -16.6141 -16.6141 -5.8581 -5.8581 -5.1371 -5.1371 -4.8071 -4.8071 1.6240 1.6240 2.0217 2.0217 2.0398 2.0398 11.0769 11.0769 11.2739 11.2739 12.6573 12.6573 14.8939 14.8939 k = 0.5000 0.0650 0.5205 ( 1802 PWs) bands (ev): -20.9201 -20.9201 -16.6147 -16.6147 -5.8523 -5.8523 -5.1289 -5.1289 -4.8040 -4.8040 1.6211 1.6211 2.0101 2.0101 2.0287 2.0287 11.0537 11.0537 11.2998 11.2998 12.6842 12.6842 14.9170 14.9170 k = 0.5000 0.0722 0.5103 ( 1800 PWs) bands (ev): -20.9209 -20.9209 -16.6155 -16.6155 -5.8460 -5.8460 -5.1199 -5.1199 -4.8005 -4.8005 1.6180 1.6180 1.9972 1.9972 2.0167 2.0167 11.0282 11.0282 11.3286 11.3286 12.7138 12.7138 14.9342 14.9342 k = 0.5000 0.0794 0.5001 ( 1802 PWs) bands (ev): -20.9218 -20.9218 -16.6162 -16.6162 -5.8392 -5.8392 -5.1101 -5.1101 -4.7966 -4.7966 1.6144 1.6144 1.9830 1.9830 2.0039 2.0039 11.0007 11.0007 11.3604 11.3604 12.7458 12.7458 14.9388 14.9388 k = 0.5000 0.0866 0.4899 ( 1808 PWs) bands (ev): -20.9228 -20.9228 -16.6171 -16.6171 -5.8321 -5.8321 -5.0996 -5.0996 -4.7922 -4.7922 1.6105 1.6105 1.9676 1.9676 1.9904 1.9904 10.9713 10.9713 11.3949 11.3949 12.7802 12.7802 14.9225 14.9225 k = 0.5000 0.0938 0.4797 ( 1810 PWs) bands (ev): -20.9237 -20.9237 -16.6180 -16.6180 -5.8247 -5.8247 -5.0885 -5.0885 -4.7874 -4.7874 1.6062 1.6062 1.9512 1.9512 1.9763 1.9763 10.9404 10.9404 11.4322 11.4322 12.8167 12.8167 14.8803 14.8803 k = 0.5000 0.1010 0.4695 ( 1810 PWs) bands (ev): -20.9248 -20.9248 -16.6189 -16.6189 -5.8169 -5.8169 -5.0768 -5.0768 -4.7821 -4.7821 1.6014 1.6014 1.9339 1.9339 1.9617 1.9617 10.9081 10.9081 11.4721 11.4721 12.8550 12.8550 14.8155 14.8155 k = 0.5000 0.1083 0.4593 ( 1806 PWs) bands (ev): -20.9259 -20.9259 -16.6199 -16.6199 -5.8090 -5.8090 -5.0646 -5.0646 -4.7763 -4.7763 1.5962 1.5962 1.9159 1.9159 1.9466 1.9466 10.8745 10.8745 11.5146 11.5146 12.8950 12.8950 14.7363 14.7363 k = 0.5000 0.1155 0.4491 ( 1806 PWs) bands (ev): -20.9270 -20.9270 -16.6208 -16.6208 -5.8009 -5.8009 -5.0521 -5.0521 -4.7701 -4.7701 1.5905 1.5905 1.8974 1.8974 1.9311 1.9311 10.8401 10.8401 11.5595 11.5595 12.9364 12.9364 14.6500 14.6500 k = 0.5000 0.1227 0.4389 ( 1806 PWs) bands (ev): -20.9281 -20.9281 -16.6219 -16.6219 -5.7928 -5.7928 -5.0393 -5.0393 -4.7633 -4.7633 1.5843 1.5843 1.8784 1.8784 1.9152 1.9152 10.8049 10.8049 11.6066 11.6066 12.9788 12.9788 14.5615 14.5615 k = 0.5000 0.1299 0.4287 ( 1804 PWs) bands (ev): -20.9293 -20.9293 -16.6229 -16.6229 -5.7846 -5.7846 -5.0263 -5.0263 -4.7561 -4.7561 1.5775 1.5775 1.8594 1.8594 1.8992 1.8992 10.7691 10.7691 11.6560 11.6560 13.0220 13.0220 14.4735 14.4735 k = 0.5000 0.1371 0.4185 ( 1804 PWs) bands (ev): -20.9304 -20.9304 -16.6240 -16.6240 -5.7765 -5.7765 -5.0132 -5.0132 -4.7483 -4.7483 1.5700 1.5700 1.8403 1.8403 1.8830 1.8830 10.7331 10.7331 11.7073 11.7073 13.0656 13.0656 14.3876 14.3876 k = 0.5000 0.1443 0.4082 ( 1800 PWs) bands (ev): -20.9316 -20.9316 -16.6250 -16.6250 -5.7684 -5.7684 -5.0001 -5.0001 -4.7401 -4.7401 1.5618 1.5618 1.8216 1.8216 1.8668 1.8668 10.6970 10.6970 11.7606 11.7606 13.1093 13.1093 14.3049 14.3049 k = 0.5000 0.1516 0.3980 ( 1804 PWs) bands (ev): -20.9328 -20.9328 -16.6261 -16.6261 -5.7605 -5.7605 -4.9872 -4.9872 -4.7313 -4.7313 1.5528 1.5528 1.8033 1.8033 1.8506 1.8506 10.6610 10.6610 11.8155 11.8155 13.1525 13.1525 14.2258 14.2258 k = 0.5000 0.1588 0.3878 ( 1804 PWs) bands (ev): -20.9340 -20.9340 -16.6271 -16.6271 -5.7528 -5.7528 -4.9745 -4.9745 -4.7221 -4.7221 1.5431 1.5431 1.7857 1.7857 1.8346 1.8346 10.6254 10.6254 11.8718 11.8718 13.1951 13.1951 14.1507 14.1507 k = 0.5000 0.1660 0.3776 ( 1804 PWs) bands (ev): -20.9351 -20.9351 -16.6282 -16.6282 -5.7453 -5.7453 -4.9622 -4.9622 -4.7125 -4.7125 1.5325 1.5325 1.7689 1.7689 1.8188 1.8188 10.5903 10.5903 11.9295 11.9295 13.2365 13.2365 14.0798 14.0798 k = 0.5000 0.1732 0.3674 ( 1806 PWs) bands (ev): -20.9363 -20.9363 -16.6292 -16.6292 -5.7381 -5.7381 -4.9502 -4.9502 -4.7026 -4.7026 1.5212 1.5212 1.7532 1.7532 1.8034 1.8034 10.5560 10.5560 11.9881 11.9881 13.2762 13.2762 14.0133 14.0133 k = 0.5000 0.1804 0.3572 ( 1806 PWs) bands (ev): -20.9374 -20.9374 -16.6302 -16.6302 -5.7312 -5.7312 -4.9388 -4.9388 -4.6924 -4.6924 1.5090 1.5090 1.7387 1.7387 1.7884 1.7884 10.5227 10.5227 12.0475 12.0475 13.3139 13.3139 13.9511 13.9511 k = 0.5000 0.1876 0.3470 ( 1800 PWs) bands (ev): -20.9385 -20.9385 -16.6311 -16.6311 -5.7247 -5.7247 -4.9279 -4.9279 -4.6820 -4.6820 1.4963 1.4963 1.7254 1.7254 1.7740 1.7740 10.4906 10.4906 12.1074 12.1074 13.3492 13.3492 13.8934 13.8934 k = 0.5000 0.1949 0.3368 ( 1800 PWs) bands (ev): -20.9395 -20.9395 -16.6321 -16.6321 -5.7185 -5.7185 -4.9177 -4.9177 -4.6715 -4.6715 1.4830 1.4830 1.7132 1.7132 1.7603 1.7603 10.4598 10.4598 12.1673 12.1673 13.3816 13.3816 13.8400 13.8400 k = 0.5000 0.2021 0.3266 ( 1806 PWs) bands (ev): -20.9405 -20.9405 -16.6329 -16.6329 -5.7127 -5.7127 -4.9081 -4.9081 -4.6611 -4.6611 1.4695 1.4695 1.7022 1.7022 1.7473 1.7473 10.4306 10.4306 12.2270 12.2270 13.4107 13.4107 13.7909 13.7909 k = 0.5000 0.2093 0.3164 ( 1800 PWs) bands (ev): -20.9414 -20.9414 -16.6338 -16.6338 -5.7073 -5.7073 -4.8992 -4.8992 -4.6508 -4.6508 1.4559 1.4559 1.6924 1.6924 1.7353 1.7353 10.4031 10.4031 12.2860 12.2860 13.4363 13.4363 13.7462 13.7462 k = 0.5000 0.2165 0.3062 ( 1804 PWs) bands (ev): -20.9423 -20.9423 -16.6345 -16.6345 -5.7024 -5.7024 -4.8911 -4.8911 -4.6408 -4.6408 1.4425 1.4425 1.6835 1.6835 1.7242 1.7242 10.3774 10.3774 12.3437 12.3437 13.4581 13.4581 13.7057 13.7057 k = 0.5000 0.2237 0.2960 ( 1802 PWs) bands (ev): -20.9431 -20.9431 -16.6353 -16.6353 -5.6979 -5.6979 -4.8836 -4.8836 -4.6313 -4.6313 1.4295 1.4295 1.6755 1.6755 1.7141 1.7141 10.3537 10.3537 12.3997 12.3997 13.4760 13.4760 13.6694 13.6694 k = 0.5000 0.2309 0.2858 ( 1808 PWs) bands (ev): -20.9438 -20.9438 -16.6359 -16.6359 -5.6938 -5.6938 -4.8770 -4.8770 -4.6223 -4.6223 1.4172 1.4172 1.6684 1.6684 1.7051 1.7051 10.3322 10.3322 12.4533 12.4533 13.4898 13.4898 13.6373 13.6373 k = 0.5000 0.2382 0.2756 ( 1812 PWs) bands (ev): -20.9444 -20.9444 -16.6365 -16.6365 -5.6902 -5.6902 -4.8711 -4.8711 -4.6141 -4.6141 1.4058 1.4058 1.6621 1.6621 1.6973 1.6973 10.3129 10.3129 12.5038 12.5038 13.4998 13.4998 13.6094 13.6094 k = 0.5000 0.2454 0.2654 ( 1812 PWs) bands (ev): -20.9450 -20.9450 -16.6370 -16.6370 -5.6871 -5.6871 -4.8660 -4.8660 -4.6066 -4.6066 1.3956 1.3956 1.6564 1.6564 1.6907 1.6907 10.2960 10.2960 12.5504 12.5504 13.5061 13.5061 13.5858 13.5858 k = 0.5000 0.2526 0.2552 ( 1812 PWs) bands (ev): -20.9455 -20.9455 -16.6375 -16.6375 -5.6845 -5.6845 -4.8617 -4.8617 -4.6002 -4.6002 1.3865 1.3865 1.6516 1.6516 1.6852 1.6852 10.2815 10.2815 12.5923 12.5923 13.5090 13.5090 13.5665 13.5665 k = 0.5000 0.2598 0.2449 ( 1808 PWs) bands (ev): -20.9459 -20.9459 -16.6378 -16.6378 -5.6823 -5.6823 -4.8581 -4.8581 -4.5947 -4.5947 1.3790 1.3790 1.6475 1.6475 1.6809 1.6809 10.2696 10.2696 12.6284 12.6284 13.5088 13.5088 13.5519 13.5519 k = 0.5000 0.2670 0.2347 ( 1810 PWs) bands (ev): -20.9462 -20.9462 -16.6381 -16.6381 -5.6806 -5.6806 -4.8554 -4.8554 -4.5904 -4.5904 1.3729 1.3729 1.6442 1.6442 1.6775 1.6775 10.2602 10.2602 12.6578 12.6578 13.5063 13.5063 13.5419 13.5419 k = 0.5000 0.2742 0.2245 ( 1802 PWs) bands (ev): -20.9465 -20.9465 -16.6383 -16.6383 -5.6794 -5.6794 -4.8534 -4.8534 -4.5872 -4.5872 1.3686 1.3686 1.6418 1.6418 1.6752 1.6752 10.2535 10.2535 12.6796 12.6796 13.5029 13.5029 13.5357 13.5357 k = 0.5000 0.2815 0.2143 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6384 -16.6384 -5.6787 -5.6787 -4.8522 -4.8522 -4.5853 -4.5853 1.3659 1.3659 1.6404 1.6404 1.6738 1.6738 10.2495 10.2495 12.6931 12.6931 13.5001 13.5001 13.5324 13.5324 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6385 -16.6385 -5.6784 -5.6784 -4.8518 -4.8518 -4.5847 -4.5847 1.3650 1.3650 1.6399 1.6399 1.6734 1.6734 10.2481 10.2481 12.6976 12.6976 13.4991 13.4991 13.5314 13.5314 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6385 -16.6385 -5.6784 -5.6784 -4.8518 -4.8518 -4.5847 -4.5847 1.3650 1.3650 1.6399 1.6399 1.6734 1.6734 10.2481 10.2481 12.6976 12.6976 13.4991 13.4991 13.5314 13.5314 k = 0.4964 0.2866 0.2158 ( 1802 PWs) bands (ev): -20.9466 -20.9466 -16.6384 -16.6384 -5.6787 -5.6787 -4.8522 -4.8522 -4.5853 -4.5853 1.3659 1.3659 1.6404 1.6404 1.6738 1.6738 10.2494 10.2494 12.6932 12.6932 13.5001 13.5001 13.5324 13.5324 k = 0.4929 0.2846 0.2275 ( 1802 PWs) bands (ev): -20.9465 -20.9465 -16.6383 -16.6383 -5.6794 -5.6794 -4.8534 -4.8534 -4.5872 -4.5872 1.3685 1.3685 1.6418 1.6418 1.6752 1.6752 10.2534 10.2534 12.6800 12.6800 13.5028 13.5028 13.5356 13.5356 k = 0.4893 0.2825 0.2391 ( 1807 PWs) bands (ev): -20.9462 -20.9462 -16.6381 -16.6381 -5.6805 -5.6805 -4.8553 -4.8553 -4.5903 -4.5903 1.3728 1.3728 1.6441 1.6441 1.6775 1.6775 10.2600 10.2600 12.6586 12.6586 13.5062 13.5062 13.5416 13.5416 k = 0.4857 0.2804 0.2508 ( 1808 PWs) bands (ev): -20.9459 -20.9459 -16.6378 -16.6378 -5.6822 -5.6822 -4.8580 -4.8580 -4.5945 -4.5945 1.3787 1.3787 1.6473 1.6473 1.6807 1.6807 10.2691 10.2691 12.6297 12.6297 13.5088 13.5088 13.5514 13.5514 k = 0.4821 0.2784 0.2624 ( 1810 PWs) bands (ev): -20.9455 -20.9455 -16.6375 -16.6375 -5.6843 -5.6843 -4.8615 -4.8615 -4.5998 -4.5998 1.3861 1.3861 1.6513 1.6513 1.6850 1.6850 10.2808 10.2808 12.5943 12.5943 13.5092 13.5092 13.5655 13.5655 k = 0.4786 0.2763 0.2741 ( 1810 PWs) bands (ev): -20.9451 -20.9451 -16.6370 -16.6370 -5.6869 -5.6869 -4.8657 -4.8657 -4.6062 -4.6062 1.3950 1.3950 1.6559 1.6559 1.6905 1.6905 10.2950 10.2950 12.5533 12.5533 13.5068 13.5068 13.5839 13.5839 k = 0.4750 0.2742 0.2858 ( 1812 PWs) bands (ev): -20.9445 -20.9445 -16.6365 -16.6365 -5.6900 -5.6900 -4.8707 -4.8707 -4.6135 -4.6135 1.4052 1.4052 1.6611 1.6611 1.6972 1.6972 10.3115 10.3115 12.5076 12.5076 13.5012 13.5012 13.6065 13.6065 k = 0.4714 0.2722 0.2974 ( 1811 PWs) bands (ev): -20.9438 -20.9438 -16.6360 -16.6360 -5.6935 -5.6935 -4.8764 -4.8764 -4.6217 -4.6217 1.4165 1.4165 1.6668 1.6668 1.7053 1.7053 10.3303 10.3303 12.4582 12.4582 13.4920 13.4920 13.6331 13.6331 k = 0.4679 0.2701 0.3091 ( 1813 PWs) bands (ev): -20.9431 -20.9431 -16.6353 -16.6353 -5.6975 -5.6975 -4.8829 -4.8829 -4.6305 -4.6305 1.4288 1.4288 1.6729 1.6729 1.7147 1.7147 10.3512 10.3512 12.4060 12.4060 13.4792 13.4792 13.6635 13.6635 k = 0.4643 0.2681 0.3208 ( 1805 PWs) bands (ev): -20.9423 -20.9423 -16.6346 -16.6346 -5.7019 -5.7019 -4.8901 -4.8901 -4.6400 -4.6400 1.4419 1.4419 1.6793 1.6793 1.7256 1.7256 10.3740 10.3740 12.3517 12.3517 13.4626 13.4626 13.6975 13.6975 k = 0.4607 0.2660 0.3324 ( 1804 PWs) bands (ev): -20.9415 -20.9415 -16.6339 -16.6339 -5.7068 -5.7068 -4.8980 -4.8980 -4.6499 -4.6499 1.4558 1.4558 1.6860 1.6860 1.7379 1.7379 10.3985 10.3985 12.2963 12.2963 13.4423 13.4423 13.7353 13.7353 k = 0.4571 0.2639 0.3441 ( 1804 PWs) bands (ev): -20.9406 -20.9406 -16.6330 -16.6330 -5.7121 -5.7121 -4.9065 -4.9065 -4.6602 -4.6602 1.4701 1.4701 1.6930 1.6930 1.7515 1.7515 10.4245 10.4245 12.2403 12.2403 13.4183 13.4183 13.7766 13.7766 k = 0.4536 0.2619 0.3558 ( 1804 PWs) bands (ev): -20.9396 -20.9396 -16.6322 -16.6322 -5.7178 -5.7178 -4.9156 -4.9156 -4.6707 -4.6707 1.4849 1.4849 1.7003 1.7003 1.7664 1.7664 10.4515 10.4515 12.1846 12.1846 13.3908 13.3908 13.8214 13.8214 k = 0.4500 0.2598 0.3674 ( 1802 PWs) bands (ev): -20.9386 -20.9386 -16.6313 -16.6313 -5.7240 -5.7240 -4.9253 -4.9253 -4.6814 -4.6814 1.4998 1.4998 1.7078 1.7078 1.7825 1.7825 10.4792 10.4792 12.1299 12.1299 13.3602 13.3602 13.8698 13.8698 k = 0.4464 0.2577 0.3791 ( 1802 PWs) bands (ev): -20.9376 -20.9376 -16.6303 -16.6303 -5.7305 -5.7305 -4.9355 -4.9355 -4.6921 -4.6921 1.5150 1.5150 1.7156 1.7156 1.7995 1.7995 10.5070 10.5070 12.0771 12.0771 13.3265 13.3265 13.9216 13.9216 k = 0.4429 0.2557 0.3908 ( 1800 PWs) bands (ev): -20.9365 -20.9365 -16.6293 -16.6293 -5.7374 -5.7374 -4.9461 -4.9461 -4.7027 -4.7027 1.5302 1.5302 1.7236 1.7236 1.8175 1.8175 10.5343 10.5343 12.0271 12.0271 13.2903 13.2903 13.9769 13.9769 k = 0.4393 0.2536 0.4024 ( 1804 PWs) bands (ev): -20.9354 -20.9354 -16.6283 -16.6283 -5.7447 -5.7447 -4.9570 -4.9570 -4.7133 -4.7133 1.5453 1.5453 1.7319 1.7319 1.8361 1.8361 10.5605 10.5605 11.9806 11.9806 13.2518 13.2518 14.0356 14.0356 k = 0.4357 0.2516 0.4141 ( 1807 PWs) bands (ev): -20.9343 -20.9343 -16.6273 -16.6273 -5.7522 -5.7522 -4.9682 -4.9682 -4.7236 -4.7236 1.5604 1.5604 1.7404 1.7404 1.8552 1.8552 10.5846 10.5846 11.9388 11.9388 13.2112 13.2112 14.0975 14.0975 k = 0.4321 0.2495 0.4257 ( 1807 PWs) bands (ev): -20.9331 -20.9331 -16.6262 -16.6262 -5.7601 -5.7601 -4.9796 -4.9796 -4.7337 -4.7337 1.5754 1.5754 1.7491 1.7491 1.8746 1.8746 10.6057 10.6057 11.9027 11.9027 13.1690 13.1690 14.1627 14.1627 k = 0.4286 0.2474 0.4374 ( 1807 PWs) bands (ev): -20.9320 -20.9320 -16.6251 -16.6251 -5.7681 -5.7681 -4.9909 -4.9909 -4.7435 -4.7435 1.5903 1.5903 1.7580 1.7580 1.8941 1.8941 10.6229 10.6229 11.8733 11.8733 13.1253 13.1253 14.2312 14.2312 k = 0.4250 0.2454 0.4491 ( 1807 PWs) bands (ev): -20.9308 -20.9308 -16.6241 -16.6241 -5.7764 -5.7764 -5.0023 -5.0023 -4.7530 -4.7530 1.6050 1.6050 1.7671 1.7671 1.9136 1.9136 10.6351 10.6351 11.8518 11.8518 13.0805 13.0805 14.3027 14.3027 k = 0.4214 0.2433 0.4607 ( 1811 PWs) bands (ev): -20.9297 -20.9297 -16.6230 -16.6230 -5.7849 -5.7849 -5.0135 -5.0135 -4.7621 -4.7621 1.6195 1.6195 1.7764 1.7764 1.9328 1.9328 10.6414 10.6414 11.8389 11.8389 13.0347 13.0347 14.3772 14.3772 k = 0.4179 0.2412 0.4724 ( 1814 PWs) bands (ev): -20.9286 -20.9286 -16.6219 -16.6219 -5.7934 -5.7934 -5.0245 -5.0245 -4.7709 -4.7709 1.6339 1.6339 1.7857 1.7857 1.9514 1.9514 10.6414 10.6414 11.8353 11.8353 12.9882 12.9882 14.4547 14.4547 k = 0.4143 0.2392 0.4841 ( 1814 PWs) bands (ev): -20.9275 -20.9275 -16.6208 -16.6208 -5.8020 -5.8020 -5.0351 -5.0351 -4.7793 -4.7793 1.6481 1.6481 1.7952 1.7952 1.9695 1.9695 10.6346 10.6346 11.8410 11.8410 12.9410 12.9410 14.5349 14.5349 k = 0.4107 0.2371 0.4957 ( 1813 PWs) bands (ev): -20.9265 -20.9265 -16.6197 -16.6197 -5.8106 -5.8106 -5.0453 -5.0453 -4.7872 -4.7872 1.6621 1.6621 1.8047 1.8047 1.9867 1.9867 10.6214 10.6214 11.8560 11.8560 12.8932 12.8932 14.6177 14.6177 k = 0.4071 0.2351 0.5074 ( 1809 PWs) bands (ev): -20.9255 -20.9255 -16.6187 -16.6187 -5.8191 -5.8191 -5.0551 -5.0551 -4.7948 -4.7948 1.6760 1.6760 1.8143 1.8143 2.0029 2.0029 10.6022 10.6022 11.8797 11.8797 12.8449 12.8449 14.7030 14.7030 k = 0.4036 0.2330 0.5191 ( 1809 PWs) bands (ev): -20.9246 -20.9246 -16.6176 -16.6176 -5.8274 -5.8274 -5.0643 -5.0643 -4.8019 -4.8019 1.6896 1.6896 1.8240 1.8240 2.0179 2.0179 10.5776 10.5776 11.9110 11.9110 12.7961 12.7961 14.7905 14.7905 k = 0.4000 0.2309 0.5307 ( 1809 PWs) bands (ev): -20.9237 -20.9237 -16.6166 -16.6166 -5.8355 -5.8355 -5.0729 -5.0729 -4.8086 -4.8086 1.7031 1.7031 1.8336 1.8336 2.0317 2.0317 10.5487 10.5487 11.9490 11.9490 12.7468 12.7468 14.8800 14.8800 k = 0.3964 0.2289 0.5424 ( 1805 PWs) bands (ev): -20.9229 -20.9229 -16.6156 -16.6156 -5.8434 -5.8434 -5.0809 -5.0809 -4.8149 -4.8149 1.7163 1.7163 1.8432 1.8432 2.0442 2.0442 10.5162 10.5162 11.9927 11.9927 12.6969 12.6969 14.9711 14.9711 k = 0.3929 0.2268 0.5541 ( 1801 PWs) bands (ev): -20.9222 -20.9222 -16.6146 -16.6146 -5.8509 -5.8509 -5.0882 -5.0882 -4.8207 -4.8207 1.7294 1.7294 1.8528 1.8528 2.0551 2.0551 10.4812 10.4812 12.0408 12.0408 12.6465 12.6465 15.0633 15.0633 k = 0.3893 0.2248 0.5657 ( 1803 PWs) bands (ev): -20.9215 -20.9215 -16.6137 -16.6137 -5.8579 -5.8579 -5.0948 -5.0948 -4.8260 -4.8260 1.7422 1.7422 1.8624 1.8624 2.0644 2.0644 10.4443 10.4443 12.0924 12.0924 12.5953 12.5953 15.1561 15.1561 k = 0.3857 0.2227 0.5774 ( 1801 PWs) bands (ev): -20.9210 -20.9210 -16.6128 -16.6128 -5.8645 -5.8645 -5.1006 -5.1006 -4.8309 -4.8309 1.7548 1.7548 1.8718 1.8718 2.0721 2.0721 10.4064 10.4064 12.1466 12.1466 12.5434 12.5434 15.2482 15.2482 k = 0.3821 0.2206 0.5890 ( 1798 PWs) bands (ev): -20.9206 -20.9206 -16.6119 -16.6119 -5.8705 -5.8705 -5.1057 -5.1057 -4.8353 -4.8353 1.7672 1.7672 1.8812 1.8812 2.0781 2.0781 10.3679 10.3679 12.2023 12.2023 12.4909 12.4909 15.3373 15.3373 k = 0.3786 0.2186 0.6007 ( 1794 PWs) bands (ev): -20.9203 -20.9203 -16.6110 -16.6110 -5.8759 -5.8759 -5.1100 -5.1100 -4.8392 -4.8392 1.7793 1.7793 1.8904 1.8904 2.0824 2.0824 10.3294 10.3294 12.2580 12.2580 12.4385 12.4385 15.4151 15.4151 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -20.9201 -20.9201 -16.6102 -16.6102 -5.8806 -5.8806 -5.1135 -5.1135 -4.8426 -4.8426 1.7912 1.7912 1.8996 1.8996 2.0849 2.0849 10.2913 10.2913 12.3076 12.3076 12.3917 12.3917 15.4565 15.4565 k = 0.6188-0.0830 0.4082 ( 1798 PWs) bands (ev): -20.9199 -20.9199 -16.6087 -16.6087 -5.8882 -5.8882 -5.1189 -5.1189 -4.8480 -4.8480 1.8117 1.8117 1.9154 1.9154 2.0877 2.0877 10.2254 10.2254 12.3079 12.3079 12.3957 12.3957 15.4800 15.4800 k = 0.6125-0.0938 0.4082 ( 1806 PWs) bands (ev): -20.9198 -20.9198 -16.6073 -16.6073 -5.8955 -5.8955 -5.1240 -5.1240 -4.8530 -4.8530 1.8320 1.8320 1.9312 1.9312 2.0905 2.0905 10.1599 10.1599 12.2384 12.2384 12.4705 12.4705 15.5032 15.5032 k = 0.6062-0.1046 0.4082 ( 1810 PWs) bands (ev): -20.9198 -20.9198 -16.6058 -16.6058 -5.9026 -5.9026 -5.1288 -5.1288 -4.8575 -4.8575 1.8519 1.8519 1.9470 1.9470 2.0932 2.0932 10.0953 10.0953 12.1669 12.1669 12.5489 12.5489 15.5261 15.5261 k = 0.6000-0.1155 0.4082 ( 1816 PWs) bands (ev): -20.9198 -20.9198 -16.6043 -16.6043 -5.9094 -5.9094 -5.1335 -5.1335 -4.8615 -4.8615 1.8713 1.8713 1.9625 1.9625 2.0958 2.0958 10.0321 10.0321 12.0962 12.0962 12.6283 12.6283 15.5487 15.5487 k = 0.5938-0.1263 0.4082 ( 1812 PWs) bands (ev): -20.9199 -20.9199 -16.6029 -16.6029 -5.9159 -5.9159 -5.1379 -5.1379 -4.8652 -4.8652 1.8901 1.8901 1.9778 1.9778 2.0983 2.0983 9.9708 9.9708 12.0273 12.0273 12.7082 12.7082 15.5709 15.5709 k = 0.5875-0.1371 0.4082 ( 1802 PWs) bands (ev): -20.9200 -20.9200 -16.6014 -16.6014 -5.9221 -5.9221 -5.1420 -5.1420 -4.8684 -4.8684 1.9082 1.9082 1.9928 1.9928 2.1007 2.1007 9.9117 9.9117 11.9609 11.9609 12.7881 12.7881 15.5926 15.5926 k = 0.5813-0.1479 0.4082 ( 1802 PWs) bands (ev): -20.9202 -20.9202 -16.6000 -16.6000 -5.9280 -5.9280 -5.1460 -5.1460 -4.8712 -4.8712 1.9253 1.9253 2.0073 2.0073 2.1030 2.1030 9.8551 9.8551 11.8973 11.8973 12.8674 12.8674 15.6138 15.6138 k = 0.5750-0.1588 0.4082 ( 1802 PWs) bands (ev): -20.9204 -20.9204 -16.5987 -16.5987 -5.9335 -5.9335 -5.1497 -5.1497 -4.8736 -4.8736 1.9415 1.9415 2.0214 2.0214 2.1052 2.1052 9.8015 9.8015 11.8371 11.8371 12.9459 12.9459 15.6343 15.6343 k = 0.5687-0.1696 0.4082 ( 1798 PWs) bands (ev): -20.9206 -20.9206 -16.5974 -16.5974 -5.9386 -5.9386 -5.1531 -5.1531 -4.8756 -4.8756 1.9567 1.9567 2.0348 2.0348 2.1073 2.1073 9.7511 9.7511 11.7806 11.7806 13.0227 13.0227 15.6540 15.6540 k = 0.5625-0.1804 0.4082 ( 1790 PWs) bands (ev): -20.9208 -20.9208 -16.5962 -16.5962 -5.9434 -5.9434 -5.1563 -5.1563 -4.8774 -4.8774 1.9707 1.9707 2.0476 2.0476 2.1092 2.1092 9.7041 9.7041 11.7280 11.7280 13.0975 13.0975 15.6727 15.6727 k = 0.5563-0.1912 0.4082 ( 1790 PWs) bands (ev): -20.9210 -20.9210 -16.5951 -16.5951 -5.9477 -5.9477 -5.1593 -5.1593 -4.8788 -4.8788 1.9834 1.9834 2.0596 2.0596 2.1110 2.1110 9.6610 9.6610 11.6797 11.6797 13.1694 13.1694 15.6904 15.6904 k = 0.5500-0.2021 0.4082 ( 1790 PWs) bands (ev): -20.9212 -20.9212 -16.5940 -16.5940 -5.9517 -5.9517 -5.1620 -5.1620 -4.8800 -4.8800 1.9949 1.9949 2.0707 2.0707 2.1126 2.1126 9.6217 9.6217 11.6360 11.6360 13.2376 13.2376 15.7068 15.7068 k = 0.5437-0.2129 0.4082 ( 1790 PWs) bands (ev): -20.9214 -20.9214 -16.5931 -16.5931 -5.9552 -5.9552 -5.1644 -5.1644 -4.8810 -4.8810 2.0051 2.0051 2.0807 2.0807 2.1141 2.1141 9.5866 9.5866 11.5969 11.5969 13.3013 13.3013 15.7217 15.7217 k = 0.5375-0.2237 0.4082 ( 1786 PWs) bands (ev): -20.9216 -20.9216 -16.5923 -16.5923 -5.9583 -5.9583 -5.1665 -5.1665 -4.8818 -4.8818 2.0140 2.0140 2.0897 2.0897 2.1154 2.1154 9.5559 9.5559 11.5627 11.5627 13.3594 13.3594 15.7351 15.7351 k = 0.5312-0.2345 0.4082 ( 1780 PWs) bands (ev): -20.9218 -20.9218 -16.5916 -16.5916 -5.9609 -5.9609 -5.1684 -5.1684 -4.8824 -4.8824 2.0215 2.0215 2.0975 2.0975 2.1166 2.1166 9.5296 9.5296 11.5335 11.5335 13.4111 13.4111 15.7468 15.7468 k = 0.5250-0.2454 0.4082 ( 1780 PWs) bands (ev): -20.9219 -20.9219 -16.5910 -16.5910 -5.9631 -5.9631 -5.1699 -5.1699 -4.8828 -4.8828 2.0277 2.0277 2.1040 2.1040 2.1175 2.1175 9.5079 9.5079 11.5095 11.5095 13.4552 13.4552 15.7565 15.7565 k = 0.5188-0.2562 0.4082 ( 1776 PWs) bands (ev): -20.9221 -20.9221 -16.5905 -16.5905 -5.9647 -5.9647 -5.1710 -5.1710 -4.8832 -4.8832 2.0325 2.0325 2.1091 2.1091 2.1183 2.1183 9.4910 9.4910 11.4907 11.4907 13.4908 13.4908 15.7643 15.7643 k = 0.5125-0.2670 0.4082 ( 1772 PWs) bands (ev): -20.9221 -20.9221 -16.5902 -16.5902 -5.9659 -5.9659 -5.1719 -5.1719 -4.8834 -4.8834 2.0359 2.0359 2.1128 2.1128 2.1188 2.1188 9.4788 9.4788 11.4772 11.4772 13.5169 13.5169 15.7699 15.7699 k = 0.5062-0.2778 0.4082 ( 1772 PWs) bands (ev): -20.9222 -20.9222 -16.5900 -16.5900 -5.9667 -5.9667 -5.1724 -5.1724 -4.8835 -4.8835 2.0379 2.0379 2.1151 2.1151 2.1191 2.1191 9.4715 9.4715 11.4691 11.4691 13.5329 13.5329 15.7733 15.7733 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -20.9222 -20.9222 -16.5899 -16.5899 -5.9669 -5.9669 -5.1726 -5.1726 -4.8836 -4.8836 2.0386 2.0386 2.1158 2.1158 2.1192 2.1192 9.4691 9.4691 11.4664 11.4664 13.5383 13.5383 15.7744 15.7744 Writing output data file RbF.save init_run : 0.11s CPU 0.27s WALL ( 1 calls) electrons : 37.89s CPU 38.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 37.88s CPU 38.85s 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 : 0.03s CPU 0.02s WALL ( 373 calls) cegterg : 35.23s CPU 35.92s WALL ( 447 calls) Called by sum_band: Called by *egterg: h_psi : 17.00s CPU 17.62s WALL ( 7214 calls) s_psi : 0.55s CPU 0.56s WALL ( 7214 calls) g_psi : 0.05s CPU 0.05s WALL ( 6394 calls) cdiaghg : 16.80s CPU 16.85s WALL ( 6767 calls) cegterg:over : 1.01s CPU 1.06s WALL ( 6394 calls) cegterg:upda : 0.73s CPU 0.85s WALL ( 6394 calls) cegterg:last : 0.46s CPU 0.44s WALL ( 1193 calls) cdiaghg:chol : 0.89s CPU 0.87s WALL ( 6767 calls) cdiaghg:inve : 0.32s CPU 0.26s WALL ( 6767 calls) cdiaghg:para : 1.15s CPU 1.13s WALL ( 13534 calls) Called by h_psi: h_psi:vloc : 15.78s CPU 16.26s WALL ( 7214 calls) h_psi:vnl : 1.20s CPU 1.33s WALL ( 7214 calls) add_vuspsi : 0.63s CPU 0.69s WALL ( 7214 calls) General routines calbec : 0.55s CPU 0.63s WALL ( 7214 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.67s CPU 15.08s WALL ( 359396 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.08s WALL ( 746 calls) Parallel routines fft_scatter : 7.20s CPU 7.33s WALL ( 359419 calls) PWSCF : 44.63s CPU 56.01s WALL This run was terminated on: 18:27:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=