Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaS.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 20 5 652 358 56 Max 30 21 6 657 371 61 Sum 1075 745 211 23589 13107 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.6036 a.u. unit-cell volume = 310.8437 (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 = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.603595 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 S 6.00 32.06500 S( 1.00) Ca 10.00 40.07800 Ca( 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= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0027100 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0027100 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0027100 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0027100 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0027100 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0027100 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0027100 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0027100 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0027100 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0027100 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0027100 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0027100 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0027100 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0027100 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0027100 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0027100 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0027100 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0027100 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0027100 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0027100 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0027100 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0027100 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0027100 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0027100 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0027100 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0027100 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0027100 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027100 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0027100 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0027100 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0027100 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0027100 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0027100 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0027100 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0027100 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0027100 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0027100 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0027100 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0027100 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0027100 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0027100 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0027100 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0027100 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0027100 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0027100 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0027100 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0027100 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0027100 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0027100 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0027100 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0027100 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0027100 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0027100 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0027100 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0027100 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027100 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027100 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027100 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027100 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027100 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027100 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027100 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027100 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027100 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027100 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027100 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027100 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027100 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027100 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027100 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027100 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027100 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027100 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027100 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027100 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027100 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027100 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027100 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027100 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027100 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027100 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027100 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 87) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027100 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027100 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027100 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027100 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027100 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027100 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027100 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027100 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027100 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027100 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027100 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027100 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027100 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027100 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027100 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027100 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027100 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027100 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027100 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027100 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027100 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027100 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027100 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027100 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027100 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027100 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027100 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027100 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027100 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027100 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027100 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027100 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027100 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027100 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027100 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027100 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027100 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027100 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027100 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027100 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027100 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027100 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027100 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027100 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027100 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027100 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027100 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027100 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027100 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027100 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027100 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027100 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027100 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027100 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027100 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027100 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027100 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027100 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027100 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027100 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027100 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027100 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027100 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027100 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027100 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027100 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027100 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027100 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027100 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027100 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027100 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027100 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027100 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027100 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027100 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027100 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027100 k( 170) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027100 k( 171) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027100 k( 172) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027100 k( 173) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027100 k( 174) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027100 k( 175) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027100 k( 176) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027100 k( 177) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027100 k( 178) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027100 k( 179) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027100 k( 180) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027100 k( 181) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027100 k( 182) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027100 k( 183) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027100 k( 184) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027100 k( 185) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027100 k( 186) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027100 k( 187) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027100 k( 188) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027100 k( 189) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027100 k( 190) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027100 k( 191) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027100 k( 192) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027100 k( 193) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027100 k( 194) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027100 k( 195) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027100 k( 196) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027100 k( 197) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027100 k( 198) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027100 k( 199) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027100 k( 200) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027100 k( 201) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027100 k( 202) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027100 k( 203) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027100 k( 204) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027100 k( 205) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027100 k( 206) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027100 k( 207) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027100 k( 208) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027100 k( 209) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027100 k( 210) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027100 k( 211) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027100 k( 212) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027100 k( 213) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027100 k( 214) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027100 k( 215) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027100 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 218) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027100 k( 219) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027100 k( 220) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027100 k( 221) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027100 k( 222) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027100 k( 223) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027100 k( 224) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027100 k( 225) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027100 k( 226) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027100 k( 227) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027100 k( 228) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027100 k( 229) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027100 k( 230) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027100 k( 231) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027100 k( 232) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027100 k( 233) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027100 k( 234) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027100 k( 235) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027100 k( 236) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027100 k( 237) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027100 k( 238) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027100 k( 239) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027100 k( 240) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027100 k( 241) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027100 k( 242) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027100 k( 243) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027100 k( 244) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027100 k( 245) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027100 k( 246) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027100 k( 247) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027100 k( 248) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027100 k( 249) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027100 k( 250) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027100 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 252) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 253) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027100 k( 254) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027100 k( 255) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027100 k( 256) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027100 k( 257) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027100 k( 258) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027100 k( 259) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027100 k( 260) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027100 k( 261) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027100 k( 262) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027100 k( 263) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027100 k( 264) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027100 k( 265) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027100 k( 266) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027100 k( 267) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027100 k( 268) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027100 k( 269) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027100 k( 270) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027100 k( 271) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027100 k( 272) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 273) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027100 k( 274) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0027100 k( 275) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0027100 k( 276) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0027100 k( 277) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0027100 k( 278) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0027100 k( 279) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0027100 k( 280) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0027100 k( 281) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0027100 k( 282) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0027100 k( 283) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0027100 k( 284) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0027100 k( 285) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0027100 k( 286) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0027100 k( 287) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0027100 k( 288) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0027100 k( 289) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0027100 k( 290) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0027100 k( 291) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0027100 k( 292) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0027100 k( 293) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0027100 k( 294) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0027100 k( 295) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0027100 k( 296) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0027100 k( 297) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0027100 k( 298) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0027100 k( 299) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0027100 k( 300) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0027100 k( 301) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0027100 k( 302) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0027100 k( 303) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0027100 k( 304) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0027100 k( 305) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0027100 k( 306) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0027100 k( 307) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0027100 k( 308) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0027100 k( 309) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0027100 k( 310) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0027100 k( 311) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0027100 k( 312) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0027100 k( 313) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 314) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027100 k( 315) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027100 k( 316) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027100 k( 317) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027100 k( 318) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027100 k( 319) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027100 k( 320) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027100 k( 321) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027100 k( 322) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027100 k( 323) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027100 k( 324) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027100 k( 325) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027100 k( 326) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027100 k( 327) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027100 k( 328) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027100 k( 329) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027100 k( 330) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027100 k( 331) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027100 k( 332) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027100 k( 333) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027100 k( 334) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027100 k( 335) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027100 k( 336) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027100 k( 337) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027100 k( 338) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027100 k( 339) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027100 k( 340) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027100 k( 341) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027100 k( 342) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027100 k( 343) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027100 k( 344) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027100 k( 345) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027100 k( 346) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027100 k( 347) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027100 k( 348) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027100 k( 349) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027100 k( 350) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027100 k( 351) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027100 k( 352) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027100 k( 353) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027100 k( 354) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027100 k( 355) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027100 k( 356) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027100 k( 357) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027100 k( 358) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027100 k( 359) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027100 k( 360) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027100 k( 361) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027100 k( 362) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027100 k( 363) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027100 k( 364) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027100 k( 365) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027100 k( 366) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027100 k( 367) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027100 k( 368) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027100 k( 369) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0089286 0.0000000 0.0089286), wk = 0.0027100 k( 3) = ( 0.0178571 0.0000000 0.0178571), wk = 0.0027100 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0027100 k( 5) = ( 0.0357143 -0.0000000 0.0357143), wk = 0.0027100 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0027100 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0027100 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0027100 k( 9) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0027100 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0027100 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0027100 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0027100 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0027100 k( 14) = ( 0.1160714 -0.0000000 0.1160714), wk = 0.0027100 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0027100 k( 16) = ( 0.1339286 -0.0000000 0.1339286), wk = 0.0027100 k( 17) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0027100 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0027100 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0027100 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0027100 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0027100 k( 22) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0027100 k( 23) = ( 0.1964286 -0.0000000 0.1964286), wk = 0.0027100 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0027100 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0027100 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0027100 k( 27) = ( 0.2321429 -0.0000000 0.2321429), wk = 0.0027100 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0027100 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027100 k( 30) = ( 0.2589286 0.0000000 0.2589286), wk = 0.0027100 k( 31) = ( 0.2678571 -0.0000000 0.2678571), wk = 0.0027100 k( 32) = ( 0.2767857 -0.0000000 0.2767857), wk = 0.0027100 k( 33) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0027100 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0027100 k( 35) = ( 0.3035714 -0.0000000 0.3035714), wk = 0.0027100 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0027100 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0027100 k( 38) = ( 0.3303571 -0.0000000 0.3303571), wk = 0.0027100 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0027100 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0027100 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0027100 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0027100 k( 43) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0027100 k( 44) = ( 0.3839286 -0.0000000 0.3839286), wk = 0.0027100 k( 45) = ( 0.3928571 -0.0000000 0.3928571), wk = 0.0027100 k( 46) = ( 0.4017857 -0.0000000 0.4017857), wk = 0.0027100 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0027100 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0027100 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0027100 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0027100 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0027100 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0027100 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0027100 k( 54) = ( 0.4732143 -0.0000000 0.4732143), wk = 0.0027100 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0027100 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0027100 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027100 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027100 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027100 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027100 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027100 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027100 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027100 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027100 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027100 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027100 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027100 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027100 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027100 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027100 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027100 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027100 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027100 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027100 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027100 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027100 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027100 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027100 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027100 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027100 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027100 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027100 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027100 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027100 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027100 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027100 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027100 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027100 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027100 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027100 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027100 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027100 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027100 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027100 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027100 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027100 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027100 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027100 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027100 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027100 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027100 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027100 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027100 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027100 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027100 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027100 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027100 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027100 k( 115) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0027100 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027100 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027100 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027100 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027100 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027100 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027100 k( 122) = ( 0.2860169 0.2860169 0.5720339), wk = 0.0027100 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027100 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027100 k( 125) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0027100 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027100 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027100 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027100 k( 129) = ( 0.2415254 0.2415254 0.4830508), wk = 0.0027100 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027100 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027100 k( 132) = ( 0.2224576 0.2224576 0.4449152), wk = 0.0027100 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027100 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027100 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027100 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027100 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027100 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027100 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027100 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027100 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027100 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027100 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027100 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027100 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027100 k( 146) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0027100 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027100 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027100 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027100 k( 150) = ( 0.1080509 0.1080508 0.2161017), wk = 0.0027100 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027100 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027100 k( 153) = ( 0.0889830 0.0889830 0.1779661), wk = 0.0027100 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027100 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027100 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027100 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027100 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027100 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027100 k( 160) = ( 0.0444915 0.0444915 0.0889831), wk = 0.0027100 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027100 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027100 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027100 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027100 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027100 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027100 k( 170) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027100 k( 171) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027100 k( 172) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027100 k( 173) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027100 k( 174) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027100 k( 175) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027100 k( 176) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027100 k( 177) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027100 k( 178) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027100 k( 179) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027100 k( 180) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027100 k( 181) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027100 k( 182) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027100 k( 183) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027100 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027100 k( 185) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027100 k( 186) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027100 k( 187) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027100 k( 188) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027100 k( 189) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027100 k( 190) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027100 k( 191) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027100 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027100 k( 193) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027100 k( 194) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027100 k( 195) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027100 k( 196) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027100 k( 197) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027100 k( 198) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027100 k( 199) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027100 k( 200) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027100 k( 201) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027100 k( 202) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027100 k( 203) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027100 k( 204) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027100 k( 205) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027100 k( 206) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027100 k( 207) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027100 k( 208) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027100 k( 209) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027100 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027100 k( 211) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027100 k( 212) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027100 k( 213) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027100 k( 214) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027100 k( 215) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027100 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 218) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027100 k( 219) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027100 k( 220) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027100 k( 221) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027100 k( 222) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027100 k( 223) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027100 k( 224) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027100 k( 225) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027100 k( 226) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027100 k( 227) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027100 k( 228) = ( 0.5404412 0.4191176 0.5404412), wk = 0.0027100 k( 229) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027100 k( 230) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027100 k( 231) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027100 k( 232) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027100 k( 233) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027100 k( 234) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027100 k( 235) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027100 k( 236) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027100 k( 237) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027100 k( 238) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027100 k( 239) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027100 k( 240) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027100 k( 241) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027100 k( 242) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027100 k( 243) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027100 k( 244) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027100 k( 245) = ( 0.6029412 0.2941176 0.6029412), wk = 0.0027100 k( 246) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027100 k( 247) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027100 k( 248) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027100 k( 249) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027100 k( 250) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027100 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 252) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 253) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027100 k( 254) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027100 k( 255) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027100 k( 256) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027100 k( 257) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027100 k( 258) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027100 k( 259) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027100 k( 260) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027100 k( 261) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027100 k( 262) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027100 k( 263) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027100 k( 264) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027100 k( 265) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027100 k( 266) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027100 k( 267) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027100 k( 268) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027100 k( 269) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027100 k( 270) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027100 k( 271) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027100 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 273) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027100 k( 274) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0027100 k( 275) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0027100 k( 276) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0027100 k( 277) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0027100 k( 278) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0027100 k( 279) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0027100 k( 280) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0027100 k( 281) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0027100 k( 282) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0027100 k( 283) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0027100 k( 284) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0027100 k( 285) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0027100 k( 286) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0027100 k( 287) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0027100 k( 288) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0027100 k( 289) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0027100 k( 290) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0027100 k( 291) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0027100 k( 292) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0027100 k( 293) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0027100 k( 294) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0027100 k( 295) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0027100 k( 296) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0027100 k( 297) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0027100 k( 298) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0027100 k( 299) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0027100 k( 300) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0027100 k( 301) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0027100 k( 302) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0027100 k( 303) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0027100 k( 304) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0027100 k( 305) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0027100 k( 306) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0027100 k( 307) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0027100 k( 308) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0027100 k( 309) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0027100 k( 310) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0027100 k( 311) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0027100 k( 312) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0027100 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 314) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 315) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027100 k( 316) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027100 k( 317) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027100 k( 318) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027100 k( 319) = ( 0.4816177 0.4816176 0.5367647), wk = 0.0027100 k( 320) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027100 k( 321) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027100 k( 322) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027100 k( 323) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027100 k( 324) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027100 k( 325) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027100 k( 326) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027100 k( 327) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027100 k( 328) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027100 k( 329) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027100 k( 330) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027100 k( 331) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027100 k( 332) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027100 k( 333) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027100 k( 334) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027100 k( 335) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027100 k( 336) = ( 0.4191177 0.4191176 0.6617647), wk = 0.0027100 k( 337) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027100 k( 338) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027100 k( 339) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027100 k( 340) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027100 k( 341) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027100 k( 342) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027100 k( 343) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027100 k( 344) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027100 k( 345) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027100 k( 346) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027100 k( 347) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027100 k( 348) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027100 k( 349) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027100 k( 350) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027100 k( 351) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027100 k( 352) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027100 k( 353) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027100 k( 354) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027100 k( 355) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027100 k( 356) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027100 k( 357) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027100 k( 358) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027100 k( 359) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027100 k( 360) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027100 k( 361) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027100 k( 362) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027100 k( 363) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027100 k( 364) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027100 k( 365) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027100 k( 366) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027100 k( 367) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027100 k( 368) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027100 k( 369) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027100 Dense grid: 23589 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13107 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 657) G-vector shells 0.00 Mb ( 223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CaS.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 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 4.9 secs Computing kpt #: 12 total cpu time spent up to now is 5.0 secs Computing kpt #: 13 total cpu time spent up to now is 5.2 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.0 secs Computing kpt #: 19 total cpu time spent up to now is 6.2 secs Computing kpt #: 20 total cpu time spent up to now is 6.5 secs Computing kpt #: 21 total cpu time spent up to now is 6.7 secs Computing kpt #: 22 total cpu time spent up to now is 6.9 secs Computing kpt #: 23 total cpu time spent up to now is 7.1 secs Computing kpt #: 24 total cpu time spent up to now is 7.3 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.8 secs Computing kpt #: 27 total cpu time spent up to now is 8.1 secs Computing kpt #: 28 total cpu time spent up to now is 8.3 secs Computing kpt #: 29 total cpu time spent up to now is 8.5 secs Computing kpt #: 30 total cpu time spent up to now is 8.8 secs Computing kpt #: 31 total cpu time spent up to now is 9.0 secs Computing kpt #: 32 total cpu time spent up to now is 9.2 secs Computing kpt #: 33 total cpu time spent up to now is 9.5 secs Computing kpt #: 34 total cpu time spent up to now is 9.7 secs Computing kpt #: 35 total cpu time spent up to now is 10.1 secs Computing kpt #: 36 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.6 secs Computing kpt #: 37 total cpu time spent up to now is 10.7 secs Computing kpt #: 38 total cpu time spent up to now is 10.9 secs Computing kpt #: 39 total cpu time spent up to now is 11.1 secs Computing kpt #: 40 total cpu time spent up to now is 11.4 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.8 secs Computing kpt #: 43 total cpu time spent up to now is 12.1 secs Computing kpt #: 44 total cpu time spent up to now is 12.3 secs Computing kpt #: 45 total cpu time spent up to now is 12.5 secs Computing kpt #: 46 total cpu time spent up to now is 12.7 secs Computing kpt #: 47 total cpu time spent up to now is 13.0 secs Computing kpt #: 48 total cpu time spent up to now is 13.2 secs Computing kpt #: 49 total cpu time spent up to now is 13.6 secs Computing kpt #: 50 total cpu time spent up to now is 13.9 secs Computing kpt #: 51 total cpu time spent up to now is 14.2 secs Computing kpt #: 52 total cpu time spent up to now is 14.6 secs Computing kpt #: 53 total cpu time spent up to now is 14.9 secs Computing kpt #: 54 total cpu time spent up to now is 15.1 secs Computing kpt #: 55 total cpu time spent up to now is 15.3 secs Computing kpt #: 56 total cpu time spent up to now is 15.5 secs Computing kpt #: 57 total cpu time spent up to now is 15.7 secs Computing kpt #: 58 total cpu time spent up to now is 15.9 secs Computing kpt #: 59 total cpu time spent up to now is 16.2 secs Computing kpt #: 60 total cpu time spent up to now is 16.4 secs Computing kpt #: 61 total cpu time spent up to now is 16.7 secs Computing kpt #: 62 total cpu time spent up to now is 16.9 secs Computing kpt #: 63 total cpu time spent up to now is 17.2 secs Computing kpt #: 64 total cpu time spent up to now is 17.6 secs Computing kpt #: 65 total cpu time spent up to now is 17.8 secs Computing kpt #: 66 total cpu time spent up to now is 18.0 secs Computing kpt #: 67 total cpu time spent up to now is 18.2 secs Computing kpt #: 68 total cpu time spent up to now is 18.4 secs Computing kpt #: 69 total cpu time spent up to now is 18.6 secs Computing kpt #: 70 total cpu time spent up to now is 18.8 secs Computing kpt #: 71 total cpu time spent up to now is 19.0 secs Computing kpt #: 72 total cpu time spent up to now is 19.3 secs Computing kpt #: 73 total cpu time spent up to now is 19.5 secs Computing kpt #: 74 total cpu time spent up to now is 19.6 secs Computing kpt #: 75 total cpu time spent up to now is 19.8 secs Computing kpt #: 76 total cpu time spent up to now is 19.9 secs Computing kpt #: 77 total cpu time spent up to now is 20.1 secs Computing kpt #: 78 total cpu time spent up to now is 20.2 secs Computing kpt #: 79 total cpu time spent up to now is 20.4 secs Computing kpt #: 80 total cpu time spent up to now is 20.5 secs Computing kpt #: 81 total cpu time spent up to now is 20.7 secs Computing kpt #: 82 total cpu time spent up to now is 20.9 secs Computing kpt #: 83 total cpu time spent up to now is 21.0 secs Computing kpt #: 84 total cpu time spent up to now is 21.2 secs Computing kpt #: 85 total cpu time spent up to now is 21.3 secs Computing kpt #: 86 total cpu time spent up to now is 21.5 secs Computing kpt #: 87 total cpu time spent up to now is 21.6 secs Computing kpt #: 88 total cpu time spent up to now is 21.8 secs Computing kpt #: 89 total cpu time spent up to now is 22.0 secs Computing kpt #: 90 total cpu time spent up to now is 22.1 secs Computing kpt #: 91 total cpu time spent up to now is 22.3 secs Computing kpt #: 92 total cpu time spent up to now is 22.4 secs Computing kpt #: 93 total cpu time spent up to now is 22.6 secs Computing kpt #: 94 total cpu time spent up to now is 22.7 secs Computing kpt #: 95 total cpu time spent up to now is 22.9 secs Computing kpt #: 96 total cpu time spent up to now is 23.0 secs Computing kpt #: 97 total cpu time spent up to now is 23.2 secs Computing kpt #: 98 total cpu time spent up to now is 23.4 secs Computing kpt #: 99 total cpu time spent up to now is 23.5 secs Computing kpt #: 100 total cpu time spent up to now is 23.7 secs Computing kpt #: 101 total cpu time spent up to now is 23.9 secs Computing kpt #: 102 total cpu time spent up to now is 24.1 secs Computing kpt #: 103 total cpu time spent up to now is 24.3 secs Computing kpt #: 104 total cpu time spent up to now is 24.5 secs Computing kpt #: 105 total cpu time spent up to now is 24.8 secs Computing kpt #: 106 total cpu time spent up to now is 25.0 secs Computing kpt #: 107 total cpu time spent up to now is 25.2 secs Computing kpt #: 108 total cpu time spent up to now is 25.5 secs Computing kpt #: 109 total cpu time spent up to now is 25.7 secs Computing kpt #: 110 total cpu time spent up to now is 25.9 secs Computing kpt #: 111 total cpu time spent up to now is 26.1 secs Computing kpt #: 112 total cpu time spent up to now is 26.3 secs Computing kpt #: 113 total cpu time spent up to now is 26.5 secs Computing kpt #: 114 total cpu time spent up to now is 26.7 secs Computing kpt #: 115 total cpu time spent up to now is 26.8 secs Computing kpt #: 116 total cpu time spent up to now is 27.1 secs Computing kpt #: 117 total cpu time spent up to now is 27.2 secs Computing kpt #: 118 total cpu time spent up to now is 27.4 secs Computing kpt #: 119 total cpu time spent up to now is 27.6 secs Computing kpt #: 120 total cpu time spent up to now is 27.7 secs Computing kpt #: 121 total cpu time spent up to now is 27.9 secs Computing kpt #: 122 total cpu time spent up to now is 28.0 secs Computing kpt #: 123 total cpu time spent up to now is 28.2 secs Computing kpt #: 124 total cpu time spent up to now is 28.3 secs Computing kpt #: 125 total cpu time spent up to now is 28.5 secs Computing kpt #: 126 total cpu time spent up to now is 28.6 secs Computing kpt #: 127 total cpu time spent up to now is 28.8 secs Computing kpt #: 128 total cpu time spent up to now is 28.9 secs Computing kpt #: 129 total cpu time spent up to now is 29.1 secs Computing kpt #: 130 total cpu time spent up to now is 29.3 secs Computing kpt #: 131 total cpu time spent up to now is 29.4 secs Computing kpt #: 132 total cpu time spent up to now is 29.6 secs Computing kpt #: 133 total cpu time spent up to now is 29.8 secs Computing kpt #: 134 total cpu time spent up to now is 29.9 secs Computing kpt #: 135 total cpu time spent up to now is 30.1 secs Computing kpt #: 136 total cpu time spent up to now is 30.2 secs Computing kpt #: 137 total cpu time spent up to now is 30.4 secs Computing kpt #: 138 total cpu time spent up to now is 30.6 secs Computing kpt #: 139 total cpu time spent up to now is 30.7 secs Computing kpt #: 140 total cpu time spent up to now is 30.9 secs Computing kpt #: 141 total cpu time spent up to now is 31.0 secs Computing kpt #: 142 total cpu time spent up to now is 31.2 secs Computing kpt #: 143 total cpu time spent up to now is 31.3 secs Computing kpt #: 144 total cpu time spent up to now is 31.5 secs Computing kpt #: 145 total cpu time spent up to now is 31.6 secs Computing kpt #: 146 total cpu time spent up to now is 31.8 secs Computing kpt #: 147 total cpu time spent up to now is 32.0 secs Computing kpt #: 148 total cpu time spent up to now is 32.1 secs Computing kpt #: 149 total cpu time spent up to now is 32.3 secs Computing kpt #: 150 total cpu time spent up to now is 32.5 secs Computing kpt #: 151 total cpu time spent up to now is 32.7 secs Computing kpt #: 152 total cpu time spent up to now is 32.8 secs Computing kpt #: 153 total cpu time spent up to now is 33.0 secs Computing kpt #: 154 total cpu time spent up to now is 33.2 secs Computing kpt #: 155 total cpu time spent up to now is 33.4 secs Computing kpt #: 156 total cpu time spent up to now is 33.5 secs Computing kpt #: 157 total cpu time spent up to now is 33.7 secs Computing kpt #: 158 total cpu time spent up to now is 33.9 secs Computing kpt #: 159 total cpu time spent up to now is 34.1 secs Computing kpt #: 160 total cpu time spent up to now is 34.2 secs Computing kpt #: 161 total cpu time spent up to now is 34.4 secs Computing kpt #: 162 total cpu time spent up to now is 34.6 secs Computing kpt #: 163 total cpu time spent up to now is 34.7 secs Computing kpt #: 164 total cpu time spent up to now is 34.9 secs Computing kpt #: 165 total cpu time spent up to now is 35.1 secs Computing kpt #: 166 total cpu time spent up to now is 35.2 secs Computing kpt #: 167 total cpu time spent up to now is 35.4 secs Computing kpt #: 168 total cpu time spent up to now is 35.5 secs Computing kpt #: 169 total cpu time spent up to now is 35.7 secs Computing kpt #: 170 total cpu time spent up to now is 35.9 secs Computing kpt #: 171 total cpu time spent up to now is 36.0 secs Computing kpt #: 172 total cpu time spent up to now is 36.2 secs Computing kpt #: 173 total cpu time spent up to now is 36.3 secs Computing kpt #: 174 total cpu time spent up to now is 36.5 secs Computing kpt #: 175 total cpu time spent up to now is 36.7 secs Computing kpt #: 176 total cpu time spent up to now is 36.8 secs Computing kpt #: 177 total cpu time spent up to now is 37.0 secs Computing kpt #: 178 total cpu time spent up to now is 37.2 secs Computing kpt #: 179 total cpu time spent up to now is 37.3 secs Computing kpt #: 180 total cpu time spent up to now is 37.5 secs Computing kpt #: 181 total cpu time spent up to now is 37.7 secs Computing kpt #: 182 total cpu time spent up to now is 37.8 secs Computing kpt #: 183 total cpu time spent up to now is 38.0 secs Computing kpt #: 184 total cpu time spent up to now is 38.2 secs Computing kpt #: 185 total cpu time spent up to now is 38.4 secs Computing kpt #: 186 total cpu time spent up to now is 38.6 secs Computing kpt #: 187 total cpu time spent up to now is 38.8 secs Computing kpt #: 188 total cpu time spent up to now is 39.1 secs Computing kpt #: 189 total cpu time spent up to now is 39.4 secs Computing kpt #: 190 total cpu time spent up to now is 39.7 secs Computing kpt #: 191 total cpu time spent up to now is 39.9 secs Computing kpt #: 192 total cpu time spent up to now is 40.3 secs Computing kpt #: 193 total cpu time spent up to now is 40.4 secs Computing kpt #: 194 total cpu time spent up to now is 40.7 secs Computing kpt #: 195 total cpu time spent up to now is 40.9 secs Computing kpt #: 196 total cpu time spent up to now is 41.1 secs Computing kpt #: 197 total cpu time spent up to now is 41.3 secs Computing kpt #: 198 total cpu time spent up to now is 41.5 secs Computing kpt #: 199 total cpu time spent up to now is 41.7 secs Computing kpt #: 200 total cpu time spent up to now is 41.9 secs Computing kpt #: 201 total cpu time spent up to now is 42.1 secs Computing kpt #: 202 total cpu time spent up to now is 42.3 secs Computing kpt #: 203 total cpu time spent up to now is 42.5 secs Computing kpt #: 204 total cpu time spent up to now is 42.6 secs Computing kpt #: 205 total cpu time spent up to now is 42.8 secs Computing kpt #: 206 total cpu time spent up to now is 43.0 secs Computing kpt #: 207 total cpu time spent up to now is 43.2 secs Computing kpt #: 208 total cpu time spent up to now is 43.4 secs Computing kpt #: 209 total cpu time spent up to now is 43.5 secs Computing kpt #: 210 total cpu time spent up to now is 43.7 secs Computing kpt #: 211 total cpu time spent up to now is 43.9 secs Computing kpt #: 212 total cpu time spent up to now is 44.1 secs Computing kpt #: 213 total cpu time spent up to now is 44.3 secs Computing kpt #: 214 total cpu time spent up to now is 44.4 secs Computing kpt #: 215 total cpu time spent up to now is 44.6 secs Computing kpt #: 216 total cpu time spent up to now is 44.8 secs Computing kpt #: 217 total cpu time spent up to now is 44.9 secs Computing kpt #: 218 total cpu time spent up to now is 45.1 secs Computing kpt #: 219 total cpu time spent up to now is 45.3 secs Computing kpt #: 220 total cpu time spent up to now is 45.4 secs Computing kpt #: 221 total cpu time spent up to now is 45.6 secs Computing kpt #: 222 total cpu time spent up to now is 45.7 secs Computing kpt #: 223 total cpu time spent up to now is 45.9 secs Computing kpt #: 224 total cpu time spent up to now is 46.1 secs Computing kpt #: 225 total cpu time spent up to now is 46.2 secs Computing kpt #: 226 total cpu time spent up to now is 46.4 secs Computing kpt #: 227 total cpu time spent up to now is 46.6 secs Computing kpt #: 228 total cpu time spent up to now is 46.7 secs Computing kpt #: 229 total cpu time spent up to now is 46.9 secs Computing kpt #: 230 total cpu time spent up to now is 47.1 secs Computing kpt #: 231 total cpu time spent up to now is 47.2 secs Computing kpt #: 232 total cpu time spent up to now is 47.4 secs Computing kpt #: 233 total cpu time spent up to now is 47.6 secs Computing kpt #: 234 total cpu time spent up to now is 47.8 secs Computing kpt #: 235 total cpu time spent up to now is 48.0 secs Computing kpt #: 236 total cpu time spent up to now is 48.1 secs Computing kpt #: 237 total cpu time spent up to now is 48.3 secs Computing kpt #: 238 total cpu time spent up to now is 48.5 secs Computing kpt #: 239 total cpu time spent up to now is 48.7 secs Computing kpt #: 240 total cpu time spent up to now is 48.9 secs Computing kpt #: 241 total cpu time spent up to now is 49.1 secs Computing kpt #: 242 total cpu time spent up to now is 49.3 secs Computing kpt #: 243 total cpu time spent up to now is 49.5 secs Computing kpt #: 244 total cpu time spent up to now is 49.7 secs Computing kpt #: 245 total cpu time spent up to now is 49.9 secs Computing kpt #: 246 total cpu time spent up to now is 50.1 secs Computing kpt #: 247 total cpu time spent up to now is 50.4 secs Computing kpt #: 248 total cpu time spent up to now is 50.6 secs Computing kpt #: 249 total cpu time spent up to now is 50.8 secs Computing kpt #: 250 total cpu time spent up to now is 51.0 secs Computing kpt #: 251 total cpu time spent up to now is 51.2 secs Computing kpt #: 252 total cpu time spent up to now is 51.4 secs Computing kpt #: 253 total cpu time spent up to now is 51.6 secs Computing kpt #: 254 total cpu time spent up to now is 51.8 secs Computing kpt #: 255 total cpu time spent up to now is 52.2 secs Computing kpt #: 256 total cpu time spent up to now is 52.4 secs Computing kpt #: 257 total cpu time spent up to now is 52.6 secs Computing kpt #: 258 total cpu time spent up to now is 52.8 secs Computing kpt #: 259 total cpu time spent up to now is 53.0 secs Computing kpt #: 260 total cpu time spent up to now is 53.2 secs Computing kpt #: 261 total cpu time spent up to now is 53.3 secs Computing kpt #: 262 total cpu time spent up to now is 53.5 secs Computing kpt #: 263 total cpu time spent up to now is 53.6 secs Computing kpt #: 264 total cpu time spent up to now is 53.8 secs Computing kpt #: 265 total cpu time spent up to now is 53.9 secs Computing kpt #: 266 total cpu time spent up to now is 54.1 secs Computing kpt #: 267 total cpu time spent up to now is 54.2 secs Computing kpt #: 268 total cpu time spent up to now is 54.4 secs Computing kpt #: 269 total cpu time spent up to now is 54.5 secs Computing kpt #: 270 total cpu time spent up to now is 54.7 secs Computing kpt #: 271 total cpu time spent up to now is 54.9 secs Computing kpt #: 272 total cpu time spent up to now is 55.0 secs Computing kpt #: 273 total cpu time spent up to now is 55.2 secs Computing kpt #: 274 total cpu time spent up to now is 55.3 secs Computing kpt #: 275 total cpu time spent up to now is 55.5 secs Computing kpt #: 276 total cpu time spent up to now is 55.6 secs Computing kpt #: 277 total cpu time spent up to now is 55.8 secs Computing kpt #: 278 total cpu time spent up to now is 56.0 secs Computing kpt #: 279 total cpu time spent up to now is 56.1 secs Computing kpt #: 280 total cpu time spent up to now is 56.3 secs Computing kpt #: 281 total cpu time spent up to now is 56.4 secs Computing kpt #: 282 total cpu time spent up to now is 56.6 secs Computing kpt #: 283 total cpu time spent up to now is 56.8 secs Computing kpt #: 284 total cpu time spent up to now is 57.0 secs Computing kpt #: 285 total cpu time spent up to now is 57.2 secs Computing kpt #: 286 total cpu time spent up to now is 57.4 secs Computing kpt #: 287 total cpu time spent up to now is 57.6 secs Computing kpt #: 288 total cpu time spent up to now is 57.9 secs Computing kpt #: 289 total cpu time spent up to now is 58.1 secs Computing kpt #: 290 total cpu time spent up to now is 58.3 secs Computing kpt #: 291 total cpu time spent up to now is 58.5 secs Computing kpt #: 292 total cpu time spent up to now is 58.8 secs Computing kpt #: 293 total cpu time spent up to now is 59.0 secs Computing kpt #: 294 total cpu time spent up to now is 59.2 secs Computing kpt #: 295 total cpu time spent up to now is 59.4 secs Computing kpt #: 296 total cpu time spent up to now is 59.5 secs Computing kpt #: 297 total cpu time spent up to now is 59.7 secs Computing kpt #: 298 total cpu time spent up to now is 59.9 secs Computing kpt #: 299 total cpu time spent up to now is 60.1 secs Computing kpt #: 300 total cpu time spent up to now is 60.2 secs Computing kpt #: 301 total cpu time spent up to now is 60.4 secs Computing kpt #: 302 total cpu time spent up to now is 60.6 secs Computing kpt #: 303 total cpu time spent up to now is 60.7 secs Computing kpt #: 304 total cpu time spent up to now is 60.9 secs Computing kpt #: 305 total cpu time spent up to now is 61.1 secs Computing kpt #: 306 total cpu time spent up to now is 61.2 secs Computing kpt #: 307 total cpu time spent up to now is 61.4 secs Computing kpt #: 308 total cpu time spent up to now is 61.5 secs Computing kpt #: 309 total cpu time spent up to now is 61.7 secs Computing kpt #: 310 total cpu time spent up to now is 61.9 secs Computing kpt #: 311 total cpu time spent up to now is 62.0 secs Computing kpt #: 312 total cpu time spent up to now is 62.2 secs Computing kpt #: 313 total cpu time spent up to now is 62.4 secs Computing kpt #: 314 total cpu time spent up to now is 62.5 secs Computing kpt #: 315 total cpu time spent up to now is 62.7 secs Computing kpt #: 316 total cpu time spent up to now is 62.9 secs Computing kpt #: 317 total cpu time spent up to now is 63.0 secs Computing kpt #: 318 total cpu time spent up to now is 63.2 secs Computing kpt #: 319 total cpu time spent up to now is 63.4 secs Computing kpt #: 320 total cpu time spent up to now is 63.5 secs Computing kpt #: 321 total cpu time spent up to now is 63.7 secs Computing kpt #: 322 total cpu time spent up to now is 63.9 secs Computing kpt #: 323 total cpu time spent up to now is 64.0 secs Computing kpt #: 324 total cpu time spent up to now is 64.2 secs Computing kpt #: 325 total cpu time spent up to now is 64.4 secs Computing kpt #: 326 total cpu time spent up to now is 64.5 secs Computing kpt #: 327 total cpu time spent up to now is 64.7 secs Computing kpt #: 328 total cpu time spent up to now is 64.9 secs Computing kpt #: 329 total cpu time spent up to now is 65.1 secs Computing kpt #: 330 total cpu time spent up to now is 65.3 secs Computing kpt #: 331 total cpu time spent up to now is 65.5 secs Computing kpt #: 332 total cpu time spent up to now is 65.6 secs Computing kpt #: 333 total cpu time spent up to now is 65.8 secs Computing kpt #: 334 total cpu time spent up to now is 66.0 secs Computing kpt #: 335 total cpu time spent up to now is 66.2 secs Computing kpt #: 336 total cpu time spent up to now is 66.4 secs Computing kpt #: 337 total cpu time spent up to now is 66.6 secs Computing kpt #: 338 total cpu time spent up to now is 66.8 secs Computing kpt #: 339 total cpu time spent up to now is 67.0 secs Computing kpt #: 340 total cpu time spent up to now is 67.2 secs Computing kpt #: 341 total cpu time spent up to now is 67.4 secs Computing kpt #: 342 total cpu time spent up to now is 67.6 secs Computing kpt #: 343 total cpu time spent up to now is 67.9 secs Computing kpt #: 344 total cpu time spent up to now is 68.1 secs Computing kpt #: 345 total cpu time spent up to now is 68.3 secs Computing kpt #: 346 total cpu time spent up to now is 68.5 secs Computing kpt #: 347 total cpu time spent up to now is 68.8 secs Computing kpt #: 348 total cpu time spent up to now is 69.0 secs Computing kpt #: 349 total cpu time spent up to now is 69.2 secs Computing kpt #: 350 total cpu time spent up to now is 69.4 secs Computing kpt #: 351 total cpu time spent up to now is 69.6 secs Computing kpt #: 352 total cpu time spent up to now is 69.8 secs Computing kpt #: 353 total cpu time spent up to now is 70.0 secs Computing kpt #: 354 total cpu time spent up to now is 70.2 secs Computing kpt #: 355 total cpu time spent up to now is 70.5 secs Computing kpt #: 356 total cpu time spent up to now is 70.7 secs Computing kpt #: 357 total cpu time spent up to now is 70.9 secs Computing kpt #: 358 total cpu time spent up to now is 71.1 secs Computing kpt #: 359 total cpu time spent up to now is 71.3 secs Computing kpt #: 360 total cpu time spent up to now is 71.6 secs Computing kpt #: 361 total cpu time spent up to now is 72.0 secs Computing kpt #: 362 total cpu time spent up to now is 72.2 secs Computing kpt #: 363 total cpu time spent up to now is 72.4 secs Computing kpt #: 364 total cpu time spent up to now is 72.7 secs Computing kpt #: 365 total cpu time spent up to now is 72.9 secs Computing kpt #: 366 total cpu time spent up to now is 73.1 secs Computing kpt #: 367 total cpu time spent up to now is 73.4 secs Computing kpt #: 368 total cpu time spent up to now is 73.6 secs Computing kpt #: 369 total cpu time spent up to now is 73.8 secs ethr = 6.25E-08, avg # of iterations = 31.9 total cpu time spent up to now is 73.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3715 -14.3715 -13.9928 -13.9928 -13.9928 -13.9928 -5.2642 -5.2642 5.9989 5.9989 6.0921 6.0921 6.0921 6.0921 10.2237 10.2237 10.2237 10.2237 10.2280 10.2280 10.2308 10.2308 k = 0.0089-0.0052 0.0073 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3716 -14.3716 -13.9929 -13.9929 -13.9929 -13.9929 -5.2635 -5.2635 5.9959 5.9959 6.0874 6.0874 6.0909 6.0909 10.2227 10.2227 10.2269 10.2269 10.2329 10.2329 10.2332 10.2332 k = 0.0179-0.0103 0.0146 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3718 -14.3718 -13.9933 -13.9933 -13.9930 -13.9930 -5.2612 -5.2612 5.9862 5.9862 6.0741 6.0741 6.0872 6.0872 10.2172 10.2172 10.2363 10.2363 10.2416 10.2416 10.2487 10.2487 k = 0.0268-0.0155 0.0219 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3721 -14.3721 -13.9938 -13.9938 -13.9932 -13.9932 -5.2574 -5.2574 5.9673 5.9673 6.0554 6.0554 6.0811 6.0811 10.2071 10.2071 10.2519 10.2519 10.2571 10.2571 10.2730 10.2730 k = 0.0357-0.0206 0.0292 ( 1643 PWs) bands (ev): -33.1424 -33.1424 -14.3726 -14.3726 -13.9945 -13.9945 -13.9935 -13.9935 -5.2521 -5.2521 5.9360 5.9360 6.0354 6.0354 6.0726 6.0726 10.1927 10.1927 10.2736 10.2736 10.2789 10.2789 10.3041 10.3041 k = 0.0446-0.0258 0.0365 ( 1647 PWs) bands (ev): -33.1423 -33.1423 -14.3732 -14.3732 -13.9955 -13.9955 -13.9938 -13.9938 -5.2454 -5.2454 5.8908 5.8908 6.0167 6.0167 6.0620 6.0620 10.1744 10.1744 10.3013 10.3013 10.3068 10.3068 10.3397 10.3397 k = 0.0536-0.0309 0.0437 ( 1659 PWs) bands (ev): -33.1422 -33.1422 -14.3740 -14.3740 -13.9967 -13.9967 -13.9943 -13.9943 -5.2373 -5.2373 5.8335 5.8335 5.9990 5.9990 6.0492 6.0492 10.1522 10.1522 10.3348 10.3348 10.3405 10.3405 10.3775 10.3775 k = 0.0625-0.0361 0.0510 ( 1659 PWs) bands (ev): -33.1420 -33.1420 -14.3748 -14.3748 -13.9980 -13.9980 -13.9948 -13.9948 -5.2277 -5.2277 5.7665 5.7665 5.9813 5.9813 6.0345 6.0345 10.1265 10.1265 10.3739 10.3739 10.3799 10.3799 10.4158 10.4158 k = 0.0714-0.0412 0.0583 ( 1655 PWs) bands (ev): -33.1419 -33.1419 -14.3758 -14.3758 -13.9994 -13.9994 -13.9954 -13.9954 -5.2169 -5.2169 5.6919 5.6919 5.9629 5.9629 6.0179 6.0179 10.0975 10.0975 10.4183 10.4183 10.4248 10.4248 10.4535 10.4535 k = 0.0804-0.0464 0.0656 ( 1655 PWs) bands (ev): -33.1417 -33.1417 -14.3768 -14.3768 -14.0011 -14.0011 -13.9960 -13.9960 -5.2048 -5.2048 5.6114 5.6114 5.9436 5.9436 5.9998 5.9998 10.0653 10.0653 10.4677 10.4677 10.4748 10.4748 10.4902 10.4902 k = 0.0893-0.0515 0.0729 ( 1639 PWs) bands (ev): -33.1414 -33.1414 -14.3779 -14.3779 -14.0027 -14.0027 -13.9967 -13.9967 -5.1915 -5.1915 5.5264 5.5264 5.9233 5.9233 5.9802 5.9802 10.0302 10.0302 10.5198 10.5198 10.5283 10.5283 10.5298 10.5298 k = 0.0982-0.0567 0.0802 ( 1643 PWs) bands (ev): -33.1412 -33.1412 -14.3793 -14.3793 -14.0047 -14.0047 -13.9975 -13.9975 -5.1770 -5.1770 5.4382 5.4382 5.9019 5.9019 5.9593 5.9593 9.9923 9.9923 10.5590 10.5590 10.5830 10.5830 10.5893 10.5893 k = 0.1071-0.0619 0.0875 ( 1631 PWs) bands (ev): -33.1409 -33.1409 -14.3806 -14.3806 -14.0067 -14.0067 -13.9983 -13.9983 -5.1616 -5.1616 5.3478 5.3478 5.8796 5.8796 5.9373 5.9373 9.9521 9.9521 10.5939 10.5939 10.6462 10.6462 10.6532 10.6532 k = 0.1161-0.0670 0.0948 ( 1631 PWs) bands (ev): -33.1406 -33.1406 -14.3821 -14.3821 -14.0090 -14.0090 -13.9992 -13.9992 -5.1451 -5.1451 5.2561 5.2561 5.8565 5.8565 5.9143 5.9143 9.9097 9.9097 10.6286 10.6286 10.7135 10.7135 10.7210 10.7210 k = 0.1250-0.0722 0.1021 ( 1639 PWs) bands (ev): -33.1404 -33.1404 -14.3837 -14.3837 -14.0114 -14.0114 -14.0002 -14.0002 -5.1279 -5.1279 5.1639 5.1639 5.8327 5.8327 5.8907 5.8907 9.8654 9.8654 10.6636 10.6636 10.7844 10.7844 10.7924 10.7924 k = 0.1339-0.0773 0.1094 ( 1639 PWs) bands (ev): -33.1401 -33.1401 -14.3854 -14.3854 -14.0138 -14.0138 -14.0012 -14.0012 -5.1098 -5.1098 5.0720 5.0720 5.8084 5.8084 5.8664 5.8664 9.8195 9.8195 10.6993 10.6993 10.8588 10.8588 10.8671 10.8671 k = 0.1429-0.0825 0.1166 ( 1639 PWs) bands (ev): -33.1397 -33.1397 -14.3872 -14.3872 -14.0164 -14.0164 -14.0022 -14.0022 -5.0911 -5.0911 4.9809 4.9809 5.7837 5.7837 5.8418 5.8418 9.7721 9.7721 10.7358 10.7358 10.9361 10.9361 10.9442 10.9443 k = 0.1518-0.0876 0.1239 ( 1639 PWs) bands (ev): -33.1394 -33.1394 -14.3890 -14.3890 -14.0190 -14.0190 -14.0033 -14.0033 -5.0718 -5.0718 4.8912 4.8912 5.7588 5.7588 5.8169 5.8169 9.7235 9.7235 10.7734 10.7734 10.9783 10.9783 11.0161 11.0161 k = 0.1607-0.0928 0.1312 ( 1647 PWs) bands (ev): -33.1391 -33.1391 -14.3909 -14.3909 -14.0217 -14.0217 -14.0045 -14.0045 -5.0521 -5.0521 4.8034 4.8034 5.7337 5.7337 5.7918 5.7918 9.6740 9.6740 10.8121 10.8121 10.9968 10.9968 11.0983 11.0984 k = 0.1696-0.0979 0.1385 ( 1639 PWs) bands (ev): -33.1387 -33.1387 -14.3928 -14.3928 -14.0244 -14.0244 -14.0057 -14.0057 -5.0320 -5.0320 4.7178 4.7178 5.7087 5.7087 5.7667 5.7667 9.6237 9.6237 10.8520 10.8520 11.0160 11.0160 11.1825 11.1825 k = 0.1786-0.1031 0.1458 ( 1639 PWs) bands (ev): -33.1383 -33.1383 -14.3948 -14.3948 -14.0272 -14.0272 -14.0069 -14.0069 -5.0117 -5.0117 4.6349 4.6349 5.6838 5.6838 5.7418 5.7418 9.5729 9.5729 10.8930 10.8930 11.0358 11.0358 11.2681 11.2681 k = 0.1875-0.1083 0.1531 ( 1631 PWs) bands (ev): -33.1379 -33.1379 -14.3968 -14.3968 -14.0300 -14.0300 -14.0082 -14.0082 -4.9912 -4.9912 4.5550 4.5550 5.6591 5.6591 5.7171 5.7171 9.5219 9.5219 10.9353 10.9353 11.0563 11.0563 11.3549 11.3549 k = 0.1964-0.1134 0.1604 ( 1632 PWs) bands (ev): -33.1375 -33.1375 -14.3989 -14.3989 -14.0328 -14.0328 -14.0095 -14.0095 -4.9707 -4.9707 4.4782 4.4782 5.6347 5.6347 5.6927 5.6927 9.4706 9.4706 10.9788 10.9788 11.0773 11.0773 11.4424 11.4424 k = 0.2054-0.1186 0.1677 ( 1628 PWs) bands (ev): -33.1371 -33.1371 -14.4010 -14.4010 -14.0356 -14.0356 -14.0108 -14.0108 -4.9503 -4.9503 4.4050 4.4050 5.6107 5.6107 5.6687 5.6687 9.4194 9.4194 11.0235 11.0235 11.0990 11.0990 11.5301 11.5301 k = 0.2143-0.1237 0.1750 ( 1628 PWs) bands (ev): -33.1367 -33.1367 -14.4031 -14.4031 -14.0385 -14.0385 -14.0121 -14.0121 -4.9301 -4.9301 4.3353 4.3353 5.5872 5.5872 5.6451 5.6451 9.3683 9.3683 11.0694 11.0694 11.1211 11.1211 11.6177 11.6177 k = 0.2232-0.1289 0.1823 ( 1628 PWs) bands (ev): -33.1363 -33.1363 -14.4052 -14.4052 -14.0413 -14.0413 -14.0135 -14.0135 -4.9102 -4.9102 4.2695 4.2695 5.5642 5.5642 5.6222 5.6222 9.3176 9.3176 11.1163 11.1163 11.1436 11.1436 11.7048 11.7048 k = 0.2321-0.1340 0.1895 ( 1636 PWs) bands (ev): -33.1359 -33.1359 -14.4074 -14.4074 -14.0441 -14.0441 -14.0149 -14.0149 -4.8906 -4.8906 4.2077 4.2077 5.5418 5.5418 5.5998 5.5998 9.2674 9.2674 11.1643 11.1643 11.1665 11.1665 11.7907 11.7907 k = 0.2411-0.1392 0.1968 ( 1636 PWs) bands (ev): -33.1355 -33.1355 -14.4095 -14.4095 -14.0469 -14.0469 -14.0163 -14.0163 -4.8715 -4.8715 4.1499 4.1499 5.5200 5.5200 5.5781 5.5781 9.2179 9.2179 11.1897 11.1897 11.2131 11.2131 11.8752 11.8752 k = 0.2500-0.1443 0.2041 ( 1636 PWs) bands (ev): -33.1350 -33.1350 -14.4116 -14.4116 -14.0496 -14.0496 -14.0177 -14.0177 -4.8530 -4.8530 4.0962 4.0962 5.4990 5.4990 5.5571 5.5571 9.1691 9.1691 11.2131 11.2131 11.2628 11.2628 11.9577 11.9577 k = 0.2589-0.1495 0.2114 ( 1636 PWs) bands (ev): -33.1346 -33.1346 -14.4137 -14.4137 -14.0522 -14.0522 -14.0191 -14.0191 -4.8351 -4.8351 4.0466 4.0466 5.4787 5.4787 5.5368 5.5368 9.1211 9.1211 11.2368 11.2368 11.3132 11.3132 12.0379 12.0379 k = 0.2679-0.1546 0.2187 ( 1632 PWs) bands (ev): -33.1342 -33.1342 -14.4157 -14.4157 -14.0548 -14.0548 -14.0205 -14.0205 -4.8178 -4.8178 4.0013 4.0013 5.4591 5.4591 5.5173 5.5173 9.0742 9.0742 11.2605 11.2605 11.3642 11.3642 12.1153 12.1153 k = 0.2768-0.1598 0.2260 ( 1632 PWs) bands (ev): -33.1338 -33.1338 -14.4177 -14.4177 -14.0573 -14.0573 -14.0219 -14.0219 -4.8013 -4.8013 3.9600 3.9600 5.4403 5.4403 5.4985 5.4985 9.0284 9.0284 11.2843 11.2843 11.4156 11.4156 12.1895 12.1895 k = 0.2857-0.1650 0.2333 ( 1628 PWs) bands (ev): -33.1333 -33.1333 -14.4197 -14.4197 -14.0598 -14.0598 -14.0232 -14.0232 -4.7856 -4.7856 3.9229 3.9229 5.4223 5.4223 5.4806 5.4806 8.9837 8.9837 11.3081 11.3081 11.4673 11.4673 12.2602 12.2602 k = 0.2946-0.1701 0.2406 ( 1636 PWs) bands (ev): -33.1330 -33.1330 -14.4217 -14.4217 -14.0623 -14.0623 -14.0246 -14.0246 -4.7708 -4.7708 3.8898 3.8898 5.4051 5.4051 5.4635 5.4635 8.9403 8.9403 11.3316 11.3316 11.5190 11.5190 12.3268 12.3268 k = 0.3036-0.1753 0.2479 ( 1640 PWs) bands (ev): -33.1326 -33.1326 -14.4236 -14.4236 -14.0646 -14.0646 -14.0259 -14.0259 -4.7568 -4.7568 3.8606 3.8606 5.3887 5.3887 5.4472 5.4472 8.8983 8.8983 11.3550 11.3550 11.5707 11.5707 12.3893 12.3894 k = 0.3125-0.1804 0.2552 ( 1640 PWs) bands (ev): -33.1322 -33.1322 -14.4255 -14.4255 -14.0668 -14.0668 -14.0273 -14.0273 -4.7437 -4.7437 3.8353 3.8353 5.3732 5.3732 5.4318 5.4318 8.8576 8.8576 11.3780 11.3780 11.6221 11.6221 12.4474 12.4484 k = 0.3214-0.1856 0.2624 ( 1640 PWs) bands (ev): -33.1318 -33.1318 -14.4272 -14.4272 -14.0690 -14.0690 -14.0285 -14.0285 -4.7315 -4.7315 3.8136 3.8136 5.3584 5.3584 5.4172 5.4172 8.8185 8.8185 11.4007 11.4007 11.6729 11.6729 12.5010 12.5014 k = 0.3304-0.1907 0.2697 ( 1640 PWs) bands (ev): -33.1314 -33.1314 -14.4289 -14.4289 -14.0710 -14.0710 -14.0298 -14.0298 -4.7202 -4.7202 3.7954 3.7954 5.3445 5.3445 5.4034 5.4034 8.7809 8.7809 11.4230 11.4230 11.7228 11.7228 12.5499 12.5507 k = 0.3393-0.1959 0.2770 ( 1640 PWs) bands (ev): -33.1311 -33.1311 -14.4306 -14.4306 -14.0729 -14.0729 -14.0310 -14.0310 -4.7098 -4.7098 3.7805 3.7805 5.3315 5.3315 5.3904 5.3904 8.7450 8.7450 11.4447 11.4447 11.7715 11.7715 12.5943 12.5954 k = 0.3482-0.2010 0.2843 ( 1640 PWs) bands (ev): -33.1307 -33.1307 -14.4321 -14.4321 -14.0748 -14.0748 -14.0322 -14.0322 -4.7003 -4.7003 3.7687 3.7687 5.3192 5.3192 5.3783 5.3783 8.7107 8.7107 11.4658 11.4658 11.8188 11.8188 12.6340 12.6349 k = 0.3571-0.2062 0.2916 ( 1632 PWs) bands (ev): -33.1304 -33.1304 -14.4336 -14.4336 -14.0764 -14.0764 -14.0333 -14.0333 -4.6916 -4.6916 3.7598 3.7598 5.3077 5.3077 5.3669 5.3669 8.6781 8.6781 11.4862 11.4862 11.8642 11.8642 12.6694 12.6695 k = 0.3661-0.2114 0.2989 ( 1632 PWs) bands (ev): -33.1300 -33.1300 -14.4350 -14.4350 -14.0781 -14.0781 -14.0343 -14.0343 -4.6838 -4.6838 3.7534 3.7534 5.2970 5.2970 5.3563 5.3563 8.6473 8.6473 11.5059 11.5059 11.9073 11.9073 12.7005 12.7006 k = 0.3750-0.2165 0.3062 ( 1636 PWs) bands (ev): -33.1297 -33.1297 -14.4363 -14.4363 -14.0797 -14.0797 -14.0354 -14.0354 -4.6767 -4.6767 3.7493 3.7493 5.2871 5.2871 5.3465 5.3465 8.6183 8.6183 11.5247 11.5247 11.9474 11.9474 12.7276 12.7277 k = 0.3839-0.2217 0.3135 ( 1636 PWs) bands (ev): -33.1295 -33.1295 -14.4376 -14.4376 -14.0811 -14.0811 -14.0363 -14.0363 -4.6704 -4.6704 3.7472 3.7472 5.2780 5.2780 5.3375 5.3375 8.5912 8.5912 11.5425 11.5425 11.9843 11.9843 12.7509 12.7510 k = 0.3929-0.2268 0.3208 ( 1636 PWs) bands (ev): -33.1292 -33.1292 -14.4387 -14.4387 -14.0824 -14.0824 -14.0372 -14.0372 -4.6649 -4.6649 3.7469 3.7469 5.2696 5.2696 5.3292 5.3292 8.5659 8.5659 11.5594 11.5594 12.0173 12.0173 12.7710 12.7713 k = 0.4018-0.2320 0.3281 ( 1628 PWs) bands (ev): -33.1289 -33.1289 -14.4397 -14.4397 -14.0836 -14.0836 -14.0380 -14.0380 -4.6599 -4.6599 3.7480 3.7480 5.2620 5.2620 5.3217 5.3217 8.5426 8.5426 11.5752 11.5752 12.0458 12.0458 12.7879 12.7879 k = 0.4107-0.2371 0.3353 ( 1628 PWs) bands (ev): -33.1287 -33.1287 -14.4407 -14.4407 -14.0847 -14.0847 -14.0388 -14.0388 -4.6557 -4.6557 3.7503 3.7503 5.2550 5.2550 5.3149 5.3149 8.5212 8.5212 11.5899 11.5899 12.0694 12.0694 12.8019 12.8019 k = 0.4196-0.2423 0.3426 ( 1644 PWs) bands (ev): -33.1285 -33.1285 -14.4417 -14.4417 -14.0858 -14.0858 -14.0397 -14.0397 -4.6520 -4.6520 3.7535 3.7535 5.2488 5.2488 5.3087 5.3087 8.5016 8.5016 11.6033 11.6033 12.0875 12.0875 12.8135 12.8136 k = 0.4286-0.2474 0.3499 ( 1644 PWs) bands (ev): -33.1283 -33.1283 -14.4425 -14.4425 -14.0867 -14.0867 -14.0403 -14.0403 -4.6488 -4.6488 3.7572 3.7572 5.2433 5.2433 5.3033 5.3033 8.4841 8.4841 11.6155 11.6155 12.1001 12.1001 12.8229 12.8229 k = 0.4375-0.2526 0.3572 ( 1644 PWs) bands (ev): -33.1282 -33.1282 -14.4432 -14.4432 -14.0875 -14.0875 -14.0409 -14.0409 -4.6461 -4.6461 3.7612 3.7612 5.2385 5.2385 5.2985 5.2985 8.4687 8.4687 11.6264 11.6264 12.1074 12.1074 12.8304 12.8311 k = 0.4464-0.2577 0.3645 ( 1644 PWs) bands (ev): -33.1280 -33.1280 -14.4438 -14.4438 -14.0882 -14.0882 -14.0414 -14.0414 -4.6439 -4.6439 3.7652 3.7652 5.2343 5.2343 5.2944 5.2944 8.4553 8.4553 11.6360 11.6360 12.1099 12.1099 12.8361 12.8367 k = 0.4554-0.2629 0.3718 ( 1648 PWs) bands (ev): -33.1279 -33.1279 -14.4443 -14.4443 -14.0888 -14.0888 -14.0419 -14.0419 -4.6421 -4.6421 3.7690 3.7690 5.2308 5.2308 5.2910 5.2910 8.4439 8.4439 11.6442 11.6442 12.1088 12.1088 12.8400 12.8401 k = 0.4643-0.2681 0.3791 ( 1648 PWs) bands (ev): -33.1278 -33.1278 -14.4448 -14.4448 -14.0892 -14.0892 -14.0422 -14.0422 -4.6406 -4.6406 3.7725 3.7725 5.2279 5.2279 5.2882 5.2882 8.4345 8.4345 11.6509 11.6509 12.1052 12.1052 12.8423 12.8423 k = 0.4732-0.2732 0.3864 ( 1652 PWs) bands (ev): -33.1277 -33.1277 -14.4451 -14.4451 -14.0896 -14.0896 -14.0425 -14.0425 -4.6395 -4.6395 3.7754 3.7754 5.2257 5.2257 5.2860 5.2860 8.4273 8.4273 11.6562 11.6562 12.1006 12.1006 12.8422 12.8423 k = 0.4821-0.2784 0.3937 ( 1660 PWs) bands (ev): -33.1277 -33.1277 -14.4454 -14.4454 -14.0900 -14.0900 -14.0427 -14.0427 -4.6388 -4.6388 3.7775 3.7775 5.2241 5.2241 5.2844 5.2844 8.4220 8.4220 11.6600 11.6600 12.0963 12.0963 12.8400 12.8400 k = 0.4911-0.2835 0.4010 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0901 -14.0901 -14.0428 -14.0428 -4.6383 -4.6383 3.7788 3.7788 5.2232 5.2232 5.2835 5.2835 8.4189 8.4189 11.6622 11.6622 12.0933 12.0933 12.8376 12.8376 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6382 -4.6382 3.7793 3.7793 5.2229 5.2229 5.2832 5.2832 8.4179 8.4179 11.6630 11.6630 12.0922 12.0922 12.8366 12.8367 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6382 -4.6382 3.7793 3.7793 5.2229 5.2229 5.2832 5.2832 8.4179 8.4179 11.6630 11.6630 12.0922 12.0922 12.8366 12.8366 k = 0.5000-0.2784 0.4155 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6378 -4.6378 3.7799 3.7799 5.2203 5.2203 5.2805 5.2805 8.4226 8.4226 11.6658 11.6658 12.0964 12.0964 12.8359 12.8359 k = 0.5000-0.2681 0.4228 ( 1656 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0901 -14.0901 -14.0430 -14.0430 -4.6367 -4.6367 3.7817 3.7817 5.2125 5.2125 5.2725 5.2725 8.4369 8.4369 11.6739 11.6739 12.1093 12.1093 12.8333 12.8333 k = 0.5000-0.2577 0.4301 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0900 -14.0900 -14.0432 -14.0432 -4.6350 -4.6350 3.7848 3.7848 5.1996 5.1996 5.2594 5.2594 8.4606 8.4606 11.6865 11.6865 12.1313 12.1313 12.8278 12.8279 k = 0.5000-0.2474 0.4374 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0899 -14.0899 -14.0435 -14.0435 -4.6325 -4.6325 3.7891 3.7891 5.1820 5.1820 5.2413 5.2413 8.4932 8.4932 11.7027 11.7027 12.1632 12.1632 12.8169 12.8170 k = 0.5000-0.2371 0.4447 ( 1640 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0897 -14.0897 -14.0439 -14.0439 -4.6295 -4.6295 3.7947 3.7947 5.1599 5.1599 5.2187 5.2187 8.5344 8.5344 11.7212 11.7212 12.2056 12.2056 12.7994 12.7994 k = 0.5000-0.2268 0.4520 ( 1640 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0895 -14.0895 -14.0444 -14.0444 -4.6258 -4.6258 3.8015 3.8015 5.1337 5.1337 5.1919 5.1919 8.5840 8.5840 11.7408 11.7408 12.2588 12.2588 12.7758 12.7759 k = 0.5000-0.2165 0.4593 ( 1636 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0893 -14.0893 -14.0449 -14.0449 -4.6215 -4.6215 3.8095 3.8095 5.1038 5.1038 5.1615 5.1615 8.6414 8.6414 11.7607 11.7607 12.3226 12.3226 12.7467 12.7467 k = 0.5000-0.2062 0.4666 ( 1632 PWs) bands (ev): -33.1276 -33.1276 -14.4454 -14.4454 -14.0890 -14.0890 -14.0456 -14.0456 -4.6167 -4.6167 3.8188 3.8188 5.0708 5.0708 5.1278 5.1278 8.7062 8.7062 11.7803 11.7803 12.3957 12.3957 12.7122 12.7122 k = 0.5000-0.1959 0.4739 ( 1640 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0888 -14.0888 -14.0464 -14.0464 -4.6115 -4.6115 3.8294 3.8294 5.0350 5.0350 5.0913 5.0913 8.7778 8.7778 11.7993 11.7993 12.4749 12.4749 12.6719 12.6719 k = 0.5000-0.1856 0.4811 ( 1640 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0885 -14.0885 -14.0472 -14.0472 -4.6059 -4.6059 3.8412 3.8412 4.9971 4.9971 5.0527 5.0527 8.8559 8.8559 11.8177 11.8177 12.5527 12.5527 12.6259 12.6259 k = 0.5000-0.1753 0.4884 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0882 -14.0882 -14.0480 -14.0480 -4.5999 -4.5999 3.8543 3.8543 4.9575 4.9575 5.0122 5.0122 8.9398 8.9398 11.8357 11.8357 12.5735 12.5735 12.6153 12.6153 k = 0.5000-0.1650 0.4957 ( 1638 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0878 -14.0878 -14.0489 -14.0489 -4.5937 -4.5937 3.8687 3.8687 4.9167 4.9167 4.9705 4.9705 9.0292 9.0292 11.8533 11.8533 12.5155 12.5155 12.6486 12.6486 k = 0.5000-0.1546 0.5030 ( 1638 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0874 -14.0874 -14.0499 -14.0499 -4.5873 -4.5873 3.8843 3.8843 4.8751 4.8751 4.9279 4.9279 9.1236 9.1236 11.8706 11.8706 12.4512 12.4512 12.6584 12.6584 k = 0.5000-0.1443 0.5103 ( 1642 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0870 -14.0870 -14.0509 -14.0509 -4.5808 -4.5808 3.9013 3.9013 4.8332 4.8332 4.8848 4.8848 9.2226 9.2226 11.8877 11.8877 12.3806 12.3806 12.6555 12.6555 k = 0.5000-0.1340 0.5176 ( 1640 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0865 -14.0865 -14.0519 -14.0519 -4.5743 -4.5743 3.9195 3.9195 4.7913 4.7913 4.8418 4.8418 9.3258 9.3258 11.9047 11.9047 12.3039 12.3039 12.6464 12.6464 k = 0.5000-0.1237 0.5249 ( 1636 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0860 -14.0860 -14.0529 -14.0529 -4.5679 -4.5679 3.9390 3.9390 4.7497 4.7497 4.7993 4.7993 9.4328 9.4328 11.9217 11.9217 12.2214 12.2214 12.6340 12.6340 k = 0.5000-0.1134 0.5322 ( 1638 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0855 -14.0855 -14.0540 -14.0540 -4.5616 -4.5616 3.9599 3.9599 4.7084 4.7084 4.7579 4.7579 9.5433 9.5433 11.9385 11.9385 12.1329 12.1329 12.6196 12.6196 k = 0.5000-0.1031 0.5395 ( 1642 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0850 -14.0850 -14.0551 -14.0551 -4.5555 -4.5555 3.9820 3.9820 4.6675 4.6675 4.7182 4.7182 9.6568 9.6568 11.9549 11.9549 12.0391 12.0391 12.6043 12.6043 k = 0.5000-0.0928 0.5468 ( 1644 PWs) bands (ev): -33.1275 -33.1275 -14.4456 -14.4456 -14.0844 -14.0844 -14.0561 -14.0561 -4.5498 -4.5498 4.0055 4.0055 4.6267 4.6267 4.6810 4.6810 9.7732 9.7732 11.9396 11.9396 11.9716 11.9716 12.5885 12.5885 k = 0.5000-0.0825 0.5541 ( 1636 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0838 -14.0838 -14.0571 -14.0571 -4.5444 -4.5444 4.0302 4.0302 4.5861 4.5861 4.6468 4.6468 9.8920 9.8920 11.8361 11.8361 11.9871 11.9871 12.5727 12.5727 k = 0.5000-0.0722 0.5613 ( 1636 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0832 -14.0832 -14.0581 -14.0581 -4.5394 -4.5394 4.0563 4.0563 4.5454 4.5454 4.6162 4.6162 10.0128 10.0128 11.7281 11.7281 12.0021 12.0021 12.5572 12.5572 k = 0.5000-0.0619 0.5686 ( 1632 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0827 -14.0827 -14.0589 -14.0589 -4.5350 -4.5350 4.0836 4.0836 4.5050 4.5050 4.5894 4.5894 10.1354 10.1354 11.6162 11.6162 12.0162 12.0162 12.5426 12.5426 k = 0.5000-0.0515 0.5759 ( 1632 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0822 -14.0822 -14.0598 -14.0598 -4.5312 -4.5312 4.1123 4.1123 4.4649 4.4649 4.5665 4.5665 10.2595 10.2595 11.5009 11.5009 12.0291 12.0291 12.5291 12.5291 k = 0.5000-0.0412 0.5832 ( 1636 PWs) bands (ev): -33.1275 -33.1275 -14.4456 -14.4456 -14.0817 -14.0817 -14.0605 -14.0605 -4.5280 -4.5280 4.1421 4.1421 4.4254 4.4254 4.5476 4.5476 10.3846 10.3846 11.3826 11.3826 12.0403 12.0403 12.5172 12.5172 k = 0.5000-0.0309 0.5905 ( 1638 PWs) bands (ev): -33.1275 -33.1275 -14.4456 -14.4456 -14.0813 -14.0813 -14.0612 -14.0612 -4.5254 -4.5254 4.1732 4.1732 4.3867 4.3867 4.5328 4.5328 10.5106 10.5106 11.2619 11.2619 12.0495 12.0495 12.5074 12.5074 k = 0.5000-0.0206 0.5978 ( 1638 PWs) bands (ev): -33.1275 -33.1275 -14.4456 -14.4456 -14.0810 -14.0810 -14.0616 -14.0616 -4.5236 -4.5236 4.2053 4.2053 4.3491 4.3491 4.5222 4.5222 10.6369 10.6369 11.1392 11.1392 12.0564 12.0564 12.5000 12.5001 k = 0.5000-0.0103 0.6051 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0618 -14.0618 -4.5224 -4.5224 4.2380 4.2380 4.3131 4.3131 4.5159 4.5159 10.7633 10.7633 11.0152 11.0152 12.0608 12.0608 12.4955 12.4955 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0619 -14.0619 -4.5221 -4.5221 4.2625 4.2625 4.2875 4.2875 4.5137 4.5137 10.8825 10.8825 10.8966 10.8966 12.0623 12.0623 12.4939 12.4939 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0619 -14.0619 -4.5221 -4.5221 4.2625 4.2625 4.2875 4.2875 4.5137 4.5137 10.8825 10.8825 10.8966 10.8966 12.0623 12.0623 12.4939 12.4939 k = 0.4938 0.0108 0.6124 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0618 -14.0618 -4.5222 -4.5222 4.2474 4.2474 4.2988 4.2988 4.5187 4.5187 10.8014 10.8014 10.9780 10.9780 12.0634 12.0634 12.4952 12.4952 k = 0.4875 0.0217 0.6124 ( 1634 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0811 -14.0811 -14.0614 -14.0614 -4.5225 -4.5225 4.2256 4.2256 4.3087 4.3087 4.5343 4.5343 10.7143 10.7143 11.0661 11.0661 12.0672 12.0672 12.4984 12.4984 k = 0.4813 0.0325 0.6124 ( 1634 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0816 -14.0816 -14.0608 -14.0608 -4.5231 -4.5231 4.2040 4.2040 4.3107 4.3107 4.5597 4.5597 10.6282 10.6282 11.1543 11.1543 12.0742 12.0742 12.5031 12.5031 k = 0.4750 0.0433 0.6124 ( 1638 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0821 -14.0821 -14.0601 -14.0601 -4.5238 -4.5238 4.1834 4.1834 4.3066 4.3066 4.5923 4.5923 10.5434 10.5434 11.2421 11.2421 12.0848 12.0848 12.5088 12.5088 k = 0.4688 0.0541 0.6124 ( 1636 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0828 -14.0828 -14.0591 -14.0591 -4.5247 -4.5247 4.1638 4.1638 4.2988 4.2988 4.6293 4.6293 10.4605 10.4605 11.3294 11.3294 12.0992 12.0992 12.5151 12.5151 k = 0.4625 0.0650 0.6124 ( 1632 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0835 -14.0835 -14.0580 -14.0580 -4.5256 -4.5256 4.1454 4.1454 4.2888 4.2888 4.6687 4.6687 10.3800 10.3800 11.4161 11.4161 12.1175 12.1175 12.5218 12.5218 k = 0.4562 0.0758 0.6124 ( 1637 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0843 -14.0843 -14.0570 -14.0570 -4.5266 -4.5266 4.1282 4.1282 4.2780 4.2780 4.7091 4.7091 10.3021 10.3021 11.5018 11.5018 12.1396 12.1396 12.5287 12.5287 k = 0.4500 0.0866 0.6124 ( 1636 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0850 -14.0850 -14.0559 -14.0559 -4.5277 -4.5277 4.1122 4.1122 4.2668 4.2668 4.7496 4.7496 10.2276 10.2276 11.5863 11.5863 12.1654 12.1654 12.5358 12.5358 k = 0.4437 0.0974 0.6124 ( 1638 PWs) bands (ev): -33.1277 -33.1277 -14.4455 -14.4455 -14.0857 -14.0857 -14.0548 -14.0548 -4.5288 -4.5288 4.0975 4.0975 4.2559 4.2559 4.7892 4.7892 10.1567 10.1567 11.6694 11.6694 12.1947 12.1947 12.5429 12.5429 k = 0.4375 0.1083 0.6124 ( 1644 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0865 -14.0865 -14.0537 -14.0537 -4.5299 -4.5299 4.0840 4.0840 4.2453 4.2453 4.8275 4.8275 10.0899 10.0899 11.7508 11.7508 12.2271 12.2271 12.5500 12.5500 k = 0.4313 0.1191 0.6124 ( 1640 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0871 -14.0871 -14.0527 -14.0527 -4.5310 -4.5310 4.0717 4.0717 4.2354 4.2354 4.8639 4.8639 10.0277 10.0277 11.8303 11.8303 12.2621 12.2621 12.5574 12.5574 k = 0.4250 0.1299 0.6124 ( 1639 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0878 -14.0878 -14.0517 -14.0517 -4.5320 -4.5320 4.0607 4.0607 4.2263 4.2263 4.8979 4.8979 9.9706 9.9706 11.9077 11.9077 12.2989 12.2989 12.5651 12.5651 k = 0.4188 0.1407 0.6124 ( 1641 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0883 -14.0883 -14.0508 -14.0508 -4.5329 -4.5329 4.0510 4.0510 4.2181 4.2181 4.9291 4.9291 9.9190 9.9190 11.9825 11.9825 12.3365 12.3365 12.5735 12.5735 k = 0.4125 0.1516 0.6124 ( 1639 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0888 -14.0888 -14.0500 -14.0500 -4.5338 -4.5338 4.0426 4.0426 4.2109 4.2109 4.9571 4.9571 9.8733 9.8733 12.0546 12.0546 12.3733 12.3733 12.5830 12.5830 k = 0.4062 0.1624 0.6124 ( 1643 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0893 -14.0893 -14.0493 -14.0493 -4.5345 -4.5345 4.0355 4.0355 4.2046 4.2046 4.9815 4.9815 9.8339 9.8339 12.1236 12.1236 12.4075 12.4075 12.5940 12.5940 k = 0.4000 0.1732 0.6124 ( 1647 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0896 -14.0896 -14.0488 -14.0488 -4.5352 -4.5352 4.0296 4.0296 4.1995 4.1995 5.0019 5.0019 9.8011 9.8011 12.1891 12.1891 12.4369 12.4369 12.6059 12.6059 k = 0.3937 0.1840 0.6124 ( 1641 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0899 -14.0899 -14.0483 -14.0483 -4.5357 -4.5357 4.0251 4.0251 4.1955 4.1955 5.0181 5.0181 9.7753 9.7753 12.2504 12.2504 12.4599 12.4599 12.5873 12.5874 k = 0.3875 0.1949 0.6124 ( 1643 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0901 -14.0901 -14.0480 -14.0480 -4.5360 -4.5360 4.0218 4.0218 4.1925 4.1925 5.0298 5.0298 9.7567 9.7567 12.3058 12.3058 12.4755 12.4755 12.5504 12.5504 k = 0.3812 0.2057 0.6124 ( 1642 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0478 -14.0478 -4.5363 -4.5363 4.0199 4.0199 4.1908 4.1908 5.0369 5.0369 9.7454 9.7454 12.3510 12.3510 12.4839 12.4839 12.5167 12.5168 k = 0.3750 0.2165 0.6124 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5015 k = 0.3750 0.2165 0.6124 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5016 k = 0.3686 0.2128 0.6020 ( 1638 PWs) bands (ev): -33.1279 -33.1279 -14.4456 -14.4456 -14.0906 -14.0906 -14.0471 -14.0471 -4.5298 -4.5298 4.0430 4.0430 4.1267 4.1267 5.0249 5.0249 9.8500 9.8500 12.3214 12.3214 12.4546 12.4546 12.4670 12.4670 k = 0.3623 0.2092 0.5916 ( 1642 PWs) bands (ev): -33.1280 -33.1280 -14.4455 -14.4455 -14.0910 -14.0910 -14.0465 -14.0465 -4.5238 -4.5238 4.0522 4.0522 4.0813 4.0813 5.0111 5.0111 9.9606 9.9606 12.2692 12.2692 12.4192 12.4192 12.4338 12.4338 k = 0.3559 0.2055 0.5812 ( 1640 PWs) bands (ev): -33.1281 -33.1281 -14.4455 -14.4455 -14.0913 -14.0913 -14.0457 -14.0457 -4.5183 -4.5183 4.0006 4.0006 4.1008 4.1008 4.9981 4.9981 10.0734 10.0734 12.2152 12.2152 12.3799 12.3799 12.4013 12.4013 k = 0.3496 0.2018 0.5709 ( 1640 PWs) bands (ev): -33.1281 -33.1281 -14.4454 -14.4454 -14.0917 -14.0917 -14.0448 -14.0448 -4.5134 -4.5134 3.9449 3.9449 4.1285 4.1285 4.9859 4.9859 10.1882 10.1882 12.1595 12.1595 12.3383 12.3383 12.3682 12.3682 k = 0.3432 0.1982 0.5605 ( 1648 PWs) bands (ev): -33.1283 -33.1283 -14.4453 -14.4453 -14.0920 -14.0920 -14.0439 -14.0439 -4.5092 -4.5092 3.8919 3.8919 4.1579 4.1579 4.9745 4.9745 10.3048 10.3048 12.1022 12.1022 12.2949 12.2949 12.3342 12.3342 k = 0.3369 0.1945 0.5501 ( 1648 PWs) bands (ev): -33.1284 -33.1284 -14.4451 -14.4451 -14.0922 -14.0922 -14.0428 -14.0428 -4.5059 -4.5059 3.8423 3.8423 4.1887 4.1887 4.9643 4.9643 10.4233 10.4233 12.0435 12.0435 12.2499 12.2499 12.2992 12.2992 k = 0.3305 0.1908 0.5397 ( 1652 PWs) bands (ev): -33.1285 -33.1285 -14.4449 -14.4449 -14.0924 -14.0924 -14.0417 -14.0417 -4.5034 -4.5034 3.7963 3.7963 4.2206 4.2206 4.9552 4.9552 10.5433 10.5433 11.9836 11.9836 12.2034 12.2034 12.2634 12.2634 k = 0.3242 0.1871 0.5293 ( 1640 PWs) bands (ev): -33.1286 -33.1286 -14.4445 -14.4445 -14.0924 -14.0924 -14.0404 -14.0404 -4.5019 -4.5019 3.7542 3.7542 4.2537 4.2537 4.9472 4.9472 10.6647 10.6647 11.9228 11.9228 12.1557 12.1557 12.2268 12.2268 k = 0.3178 0.1835 0.5190 ( 1638 PWs) bands (ev): -33.1288 -33.1288 -14.4442 -14.4442 -14.0924 -14.0924 -14.0391 -14.0391 -4.5015 -4.5015 3.7161 3.7161 4.2879 4.2879 4.9407 4.9407 10.7870 10.7870 11.8612 11.8612 12.1067 12.1067 12.1895 12.1895 k = 0.3114 0.1798 0.5086 ( 1634 PWs) bands (ev): -33.1289 -33.1289 -14.4438 -14.4438 -14.0922 -14.0922 -14.0377 -14.0377 -4.5021 -4.5021 3.6822 3.6822 4.3232 4.3232 4.9354 4.9354 10.9102 10.9102 11.7989 11.7989 12.0568 12.0568 12.1517 12.1517 k = 0.3051 0.1761 0.4982 ( 1634 PWs) bands (ev): -33.1291 -33.1291 -14.4433 -14.4433 -14.0919 -14.0919 -14.0363 -14.0363 -4.5040 -4.5040 3.6527 3.6527 4.3596 4.3596 4.9316 4.9316 11.0336 11.0336 11.7361 11.7361 12.0057 12.0057 12.1136 12.1136 k = 0.2987 0.1725 0.4878 ( 1634 PWs) bands (ev): -33.1293 -33.1293 -14.4428 -14.4428 -14.0916 -14.0916 -14.0349 -14.0349 -4.5070 -4.5070 3.6277 3.6277 4.3970 4.3970 4.9294 4.9294 11.1568 11.1568 11.6731 11.6731 11.9538 11.9538 12.0755 12.0755 k = 0.2924 0.1688 0.4774 ( 1638 PWs) bands (ev): -33.1295 -33.1295 -14.4421 -14.4421 -14.0911 -14.0911 -14.0335 -14.0335 -4.5113 -4.5113 3.6073 3.6073 4.4353 4.4353 4.9287 4.9287 11.2787 11.2787 11.6101 11.6101 11.9010 11.9010 12.0378 12.0378 k = 0.2860 0.1651 0.4671 ( 1634 PWs) bands (ev): -33.1297 -33.1297 -14.4414 -14.4414 -14.0904 -14.0904 -14.0320 -14.0320 -4.5170 -4.5170 3.5915 3.5915 4.4747 4.4747 4.9296 4.9296 11.3979 11.3979 11.5473 11.5473 11.8477 11.8477 12.0016 12.0016 k = 0.2797 0.1615 0.4567 ( 1634 PWs) bands (ev): -33.1299 -33.1299 -14.4406 -14.4406 -14.0896 -14.0896 -14.0305 -14.0305 -4.5239 -4.5239 3.5805 3.5805 4.5150 4.5150 4.9323 4.9323 11.4818 11.4818 11.5151 11.5151 11.7937 11.7937 11.9688 11.9688 k = 0.2733 0.1578 0.4463 ( 1634 PWs) bands (ev): -33.1302 -33.1302 -14.4397 -14.4397 -14.0887 -14.0887 -14.0291 -14.0291 -4.5323 -4.5323 3.5744 3.5744 4.5562 4.5562 4.9366 4.9366 11.4214 11.4214 11.6168 11.6168 11.7394 11.7394 11.9443 11.9443 k = 0.2669 0.1541 0.4359 ( 1630 PWs) bands (ev): -33.1304 -33.1304 -14.4386 -14.4386 -14.0875 -14.0875 -14.0276 -14.0276 -4.5419 -4.5419 3.5730 3.5730 4.5982 4.5982 4.9427 4.9427 11.3598 11.3598 11.6847 11.6847 11.6947 11.6947 11.9419 11.9419 k = 0.2606 0.1505 0.4255 ( 1630 PWs) bands (ev): -33.1307 -33.1307 -14.4375 -14.4375 -14.0863 -14.0863 -14.0261 -14.0261 -4.5529 -4.5529 3.5766 3.5766 4.6410 4.6410 4.9505 4.9505 11.2989 11.2989 11.6299 11.6299 11.7254 11.7254 11.9818 11.9818 k = 0.2542 0.1468 0.4152 ( 1630 PWs) bands (ev): -33.1310 -33.1310 -14.4363 -14.4363 -14.0849 -14.0849 -14.0246 -14.0246 -4.5653 -4.5653 3.5851 3.5851 4.6845 4.6845 4.9602 4.9602 11.2387 11.2387 11.5750 11.5750 11.7153 11.7153 12.0557 12.0557 k = 0.2479 0.1431 0.4048 ( 1634 PWs) bands (ev): -33.1313 -33.1313 -14.4349 -14.4349 -14.0835 -14.0835 -14.0232 -14.0232 -4.5789 -4.5789 3.5984 3.5984 4.7286 4.7286 4.9718 4.9718 11.1796 11.1796 11.5201 11.5201 11.6871 11.6871 12.1381 12.1381 k = 0.2415 0.1394 0.3944 ( 1632 PWs) bands (ev): -33.1316 -33.1316 -14.4335 -14.4335 -14.0818 -14.0818 -14.0217 -14.0217 -4.5938 -4.5938 3.6167 3.6167 4.7734 4.7734 4.9852 4.9852 11.1216 11.1216 11.4653 11.4653 11.6519 11.6519 12.2136 12.2136 k = 0.2352 0.1358 0.3840 ( 1632 PWs) bands (ev): -33.1319 -33.1319 -14.4320 -14.4320 -14.0800 -14.0800 -14.0203 -14.0203 -4.6099 -4.6099 3.6397 3.6397 4.8187 4.8187 5.0006 5.0006 11.0648 11.0648 11.4107 11.4107 11.6137 11.6137 12.2720 12.2720 k = 0.2288 0.1321 0.3737 ( 1640 PWs) bands (ev): -33.1323 -33.1323 -14.4304 -14.4304 -14.0781 -14.0781 -14.0189 -14.0189 -4.6272 -4.6272 3.6676 3.6676 4.8643 4.8643 5.0178 5.0178 11.0094 11.0094 11.3565 11.3565 11.5739 11.5739 12.3036 12.3036 k = 0.2225 0.1284 0.3633 ( 1638 PWs) bands (ev): -33.1326 -33.1326 -14.4286 -14.4286 -14.0760 -14.0760 -14.0175 -14.0175 -4.6456 -4.6456 3.7001 3.7001 4.9102 4.9102 5.0371 5.0371 10.9555 10.9555 11.3028 11.3028 11.5334 11.5334 12.3012 12.3012 k = 0.2161 0.1248 0.3529 ( 1638 PWs) bands (ev): -33.1330 -33.1330 -14.4268 -14.4268 -14.0738 -14.0738 -14.0161 -14.0161 -4.6650 -4.6650 3.7373 3.7373 4.9561 4.9561 5.0585 5.0585 10.9031 10.9031 11.2496 11.2496 11.4926 11.4926 12.2650 12.2651 k = 0.2097 0.1211 0.3425 ( 1646 PWs) bands (ev): -33.1333 -33.1333 -14.4249 -14.4249 -14.0715 -14.0715 -14.0149 -14.0149 -4.6854 -4.6854 3.7790 3.7790 5.0018 5.0018 5.0823 5.0823 10.8524 10.8524 11.1969 11.1969 11.4516 11.4516 12.2032 12.2032 k = 0.2034 0.1174 0.3321 ( 1648 PWs) bands (ev): -33.1337 -33.1337 -14.4229 -14.4229 -14.0691 -14.0691 -14.0136 -14.0136 -4.7066 -4.7066 3.8252 3.8252 5.0466 5.0466 5.1089 5.1089 10.8035 10.8035 11.1450 11.1450 11.4107 11.4107 12.1253 12.1253 k = 0.1970 0.1138 0.3218 ( 1642 PWs) bands (ev): -33.1341 -33.1341 -14.4208 -14.4208 -14.0665 -14.0665 -14.0122 -14.0122 -4.7286 -4.7286 3.8756 3.8756 5.0895 5.0895 5.1391 5.1391 10.7565 10.7565 11.0940 11.0940 11.3700 11.3700 12.0385 12.0385 k = 0.1907 0.1101 0.3114 ( 1638 PWs) bands (ev): -33.1345 -33.1345 -14.4187 -14.4187 -14.0638 -14.0638 -14.0110 -14.0110 -4.7513 -4.7513 3.9303 3.9303 5.1292 5.1292 5.1743 5.1743 10.7113 10.7113 11.0438 11.0438 11.3295 11.3295 11.9471 11.9471 k = 0.1843 0.1064 0.3010 ( 1632 PWs) bands (ev): -33.1348 -33.1348 -14.4164 -14.4164 -14.0610 -14.0610 -14.0098 -14.0098 -4.7746 -4.7746 3.9891 3.9891 5.1655 5.1655 5.2143 5.2143 10.6682 10.6682 10.9947 10.9947 11.2893 11.2893 11.8538 11.8538 k = 0.1780 0.1027 0.2906 ( 1632 PWs) bands (ev): -33.1352 -33.1352 -14.4142 -14.4142 -14.0582 -14.0582 -14.0086 -14.0086 -4.7983 -4.7983 4.0517 4.0517 5.2000 5.2000 5.2575 5.2575 10.6271 10.6271 10.9466 10.9466 11.2493 11.2493 11.7603 11.7603 k = 0.1716 0.0991 0.2802 ( 1624 PWs) bands (ev): -33.1356 -33.1356 -14.4119 -14.4119 -14.0552 -14.0552 -14.0074 -14.0074 -4.8224 -4.8224 4.1180 4.1180 5.2342 5.2342 5.3023 5.3023 10.5881 10.5881 10.8996 10.8996 11.2097 11.2097 11.6678 11.6678 k = 0.1653 0.0954 0.2699 ( 1624 PWs) bands (ev): -33.1360 -33.1360 -14.4096 -14.4096 -14.0522 -14.0522 -14.0063 -14.0063 -4.8468 -4.8468 4.1879 4.1879 5.2687 5.2687 5.3477 5.3477 10.5512 10.5512 10.8537 10.8537 11.1702 11.1702 11.5771 11.5771 k = 0.1589 0.0917 0.2595 ( 1624 PWs) bands (ev): -33.1364 -33.1364 -14.4073 -14.4073 -14.0491 -14.0491 -14.0053 -14.0053 -4.8713 -4.8713 4.2612 4.2612 5.3040 5.3040 5.3930 5.3930 10.5165 10.5165 10.8091 10.8091 11.1307 11.1307 11.4889 11.4889 k = 0.1525 0.0881 0.2491 ( 1624 PWs) bands (ev): -33.1368 -33.1368 -14.4050 -14.4050 -14.0460 -14.0460 -14.0043 -14.0043 -4.8959 -4.8959 4.3376 4.3376 5.3402 5.3402 5.4381 5.4381 10.4840 10.4840 10.7658 10.7658 11.0910 11.0910 11.4038 11.4038 k = 0.1462 0.0844 0.2387 ( 1626 PWs) bands (ev): -33.1372 -33.1372 -14.4027 -14.4027 -14.0428 -14.0428 -14.0034 -14.0034 -4.9205 -4.9205 4.4169 4.4169 5.3773 5.3773 5.4826 5.4826 10.4536 10.4536 10.7238 10.7238 11.0508 11.0508 11.3225 11.3225 k = 0.1398 0.0807 0.2283 ( 1626 PWs) bands (ev): -33.1376 -33.1376 -14.4004 -14.4004 -14.0397 -14.0397 -14.0024 -14.0024 -4.9448 -4.9448 4.4989 4.4989 5.4151 5.4151 5.5264 5.5264 10.4255 10.4255 10.6833 10.6833 11.0094 11.0094 11.2458 11.2458 k = 0.1335 0.0771 0.2180 ( 1622 PWs) bands (ev): -33.1379 -33.1379 -14.3982 -14.3982 -14.0364 -14.0364 -14.0015 -14.0015 -4.9689 -4.9689 4.5834 4.5834 5.4537 5.4537 5.5693 5.5693 10.3996 10.3996 10.6443 10.6443 10.9663 10.9663 11.1747 11.1747 k = 0.1271 0.0734 0.2076 ( 1622 PWs) bands (ev): -33.1383 -33.1383 -14.3960 -14.3960 -14.0332 -14.0332 -14.0007 -14.0007 -4.9927 -4.9927 4.6700 4.6700 5.4928 5.4928 5.6113 5.6113 10.3758 10.3758 10.6068 10.6068 10.9205 10.9205 11.1099 11.1099 k = 0.1208 0.0697 0.1972 ( 1622 PWs) bands (ev): -33.1387 -33.1387 -14.3938 -14.3938 -14.0300 -14.0300 -13.9999 -13.9999 -5.0159 -5.0159 4.7584 4.7584 5.5323 5.5323 5.6521 5.6521 10.3542 10.3542 10.5708 10.5708 10.8715 10.8715 11.0521 11.0521 k = 0.1144 0.0661 0.1868 ( 1622 PWs) bands (ev): -33.1390 -33.1390 -14.3917 -14.3917 -14.0269 -14.0269 -13.9992 -13.9992 -5.0386 -5.0386 4.8483 4.8483 5.5720 5.5720 5.6917 5.6917 10.3347 10.3347 10.5365 10.5365 10.8197 10.8197 11.0011 11.0011 k = 0.1081 0.0624 0.1764 ( 1634 PWs) bands (ev): -33.1394 -33.1394 -14.3897 -14.3897 -14.0238 -14.0238 -13.9986 -13.9986 -5.0607 -5.0607 4.9393 4.9393 5.6118 5.6118 5.7299 5.7299 10.3172 10.3172 10.5036 10.5036 10.7659 10.7659 10.9559 10.9559 k = 0.1017 0.0587 0.1661 ( 1635 PWs) bands (ev): -33.1397 -33.1397 -14.3878 -14.3878 -14.0208 -14.0208 -13.9979 -13.9979 -5.0819 -5.0819 5.0311 5.0311 5.6514 5.6514 5.7667 5.7667 10.3017 10.3017 10.4726 10.4726 10.7115 10.7115 10.9150 10.9150 k = 0.0953 0.0550 0.1557 ( 1635 PWs) bands (ev): -33.1400 -33.1400 -14.3859 -14.3859 -14.0178 -14.0178 -13.9973 -13.9973 -5.1024 -5.1024 5.1230 5.1230 5.6906 5.6906 5.8019 5.8019 10.2881 10.2881 10.4433 10.4433 10.6578 10.6578 10.8769 10.8769 k = 0.0890 0.0514 0.1453 ( 1641 PWs) bands (ev): -33.1404 -33.1404 -14.3842 -14.3842 -14.0150 -14.0150 -13.9967 -13.9967 -5.1219 -5.1219 5.2147 5.2147 5.7291 5.7291 5.8354 5.8354 10.2762 10.2762 10.4157 10.4157 10.6056 10.6056 10.8401 10.8401 k = 0.0826 0.0477 0.1349 ( 1637 PWs) bands (ev): -33.1406 -33.1406 -14.3825 -14.3825 -14.0122 -14.0122 -13.9962 -13.9962 -5.1404 -5.1404 5.3056 5.3056 5.7667 5.7667 5.8672 5.8672 10.2660 10.2660 10.3900 10.3900 10.5559 10.5559 10.8033 10.8033 k = 0.0763 0.0440 0.1246 ( 1637 PWs) bands (ev): -33.1409 -33.1409 -14.3809 -14.3809 -14.0095 -14.0095 -13.9957 -13.9957 -5.1579 -5.1579 5.3950 5.3950 5.8032 5.8032 5.8973 5.8973 10.2574 10.2574 10.3660 10.3660 10.5089 10.5089 10.7648 10.7648 k = 0.0699 0.0404 0.1142 ( 1637 PWs) bands (ev): -33.1412 -33.1412 -14.3794 -14.3794 -14.0070 -14.0070 -13.9952 -13.9952 -5.1742 -5.1742 5.4821 5.4821 5.8382 5.8382 5.9255 5.9255 10.2502 10.2502 10.3439 10.3439 10.4650 10.4650 10.7229 10.7229 k = 0.0636 0.0367 0.1038 ( 1645 PWs) bands (ev): -33.1414 -33.1414 -14.3781 -14.3781 -14.0048 -14.0048 -13.9949 -13.9949 -5.1894 -5.1894 5.5662 5.5662 5.8714 5.8714 5.9518 5.9518 10.2442 10.2442 10.3236 10.3236 10.4245 10.4245 10.6758 10.6758 k = 0.0572 0.0330 0.0934 ( 1649 PWs) bands (ev): -33.1417 -33.1417 -14.3769 -14.3769 -14.0027 -14.0027 -13.9945 -13.9945 -5.2032 -5.2032 5.6463 5.6463 5.9028 5.9028 5.9762 5.9762 10.2394 10.2394 10.3052 10.3052 10.3874 10.3874 10.6224 10.6224 k = 0.0508 0.0294 0.0830 ( 1645 PWs) bands (ev): -33.1418 -33.1418 -14.3758 -14.3758 -14.0007 -14.0007 -13.9941 -13.9941 -5.2158 -5.2158 5.7213 5.7213 5.9321 5.9321 5.9987 5.9987 10.2356 10.2356 10.2887 10.2887 10.3541 10.3541 10.5633 10.5633 k = 0.0445 0.0257 0.0727 ( 1649 PWs) bands (ev): -33.1420 -33.1420 -14.3748 -14.3748 -13.9989 -13.9989 -13.9938 -13.9938 -5.2270 -5.2270 5.7899 5.7899 5.9593 5.9593 6.0191 6.0191 10.2326 10.2326 10.2741 10.2741 10.3245 10.3245 10.5008 10.5008 k = 0.0381 0.0220 0.0623 ( 1651 PWs) bands (ev): -33.1422 -33.1422 -14.3740 -14.3740 -13.9974 -13.9974 -13.9936 -13.9936 -5.2367 -5.2367 5.8507 5.8507 5.9848 5.9848 6.0373 6.0373 10.2303 10.2303 10.2614 10.2614 10.2987 10.2987 10.4384 10.4384 k = 0.0318 0.0183 0.0519 ( 1647 PWs) bands (ev): -33.1423 -33.1423 -14.3732 -14.3732 -13.9960 -13.9960 -13.9933 -13.9933 -5.2451 -5.2451 5.9017 5.9017 6.0092 6.0092 6.0533 6.0533 10.2286 10.2286 10.2507 10.2507 10.2769 10.2769 10.3798 10.3798 k = 0.0254 0.0147 0.0415 ( 1645 PWs) bands (ev): -33.1424 -33.1424 -14.3726 -14.3726 -13.9949 -13.9949 -13.9932 -13.9932 -5.2519 -5.2519 5.9412 5.9412 6.0330 6.0330 6.0669 6.0669 10.2273 10.2273 10.2418 10.2418 10.2590 10.2590 10.3279 10.3279 k = 0.0191 0.0110 0.0311 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3721 -14.3721 -13.9940 -13.9940 -13.9930 -13.9930 -5.2573 -5.2573 5.9690 5.9690 6.0557 6.0557 6.0777 6.0777 10.2262 10.2262 10.2349 10.2349 10.2454 10.2454 10.2853 10.2853 k = 0.0127 0.0073 0.0208 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3718 -14.3718 -13.9933 -13.9933 -13.9929 -13.9929 -5.2612 -5.2612 5.9864 5.9864 6.0749 6.0749 6.0856 6.0856 10.2252 10.2252 10.2296 10.2296 10.2362 10.2362 10.2537 10.2537 k = 0.0064 0.0037 0.0104 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3716 -14.3716 -13.9930 -13.9930 -13.9929 -13.9929 -5.2635 -5.2635 5.9959 5.9959 6.0876 6.0876 6.0905 6.0905 10.2242 10.2242 10.2256 10.2256 10.2315 10.2315 10.2346 10.2346 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3715 -14.3715 -13.9928 -13.9928 -13.9928 -13.9928 -5.2642 -5.2642 5.9989 5.9989 6.0921 6.0921 6.0921 6.0921 10.2237 10.2237 10.2237 10.2237 10.2280 10.2280 10.2308 10.2308 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3715 -14.3715 -13.9928 -13.9928 -13.9928 -13.9928 -5.2642 -5.2642 5.9989 5.9989 6.0921 6.0921 6.0921 6.0921 10.2237 10.2237 10.2237 10.2237 10.2280 10.2280 10.2308 10.2308 k = 0.0104 0.0060 0.0043 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3716 -14.3716 -13.9930 -13.9930 -13.9929 -13.9929 -5.2635 -5.2635 5.9959 5.9959 6.0878 6.0878 6.0903 6.0903 10.2244 10.2244 10.2255 10.2255 10.2316 10.2316 10.2345 10.2345 k = 0.0208 0.0120 0.0085 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3718 -14.3718 -13.9934 -13.9934 -13.9929 -13.9929 -5.2611 -5.2611 5.9865 5.9865 6.0753 6.0753 6.0849 6.0849 10.2248 10.2248 10.2307 10.2307 10.2362 10.2362 10.2533 10.2533 k = 0.0312 0.0180 0.0128 ( 1639 PWs) bands (ev): -33.1425 -33.1425 -14.3721 -14.3721 -13.9940 -13.9940 -13.9930 -13.9930 -5.2573 -5.2573 5.9694 5.9694 6.0562 6.0562 6.0761 6.0761 10.2246 10.2246 10.2393 10.2393 10.2443 10.2443 10.2848 10.2848 k = 0.0417 0.0241 0.0170 ( 1648 PWs) bands (ev): -33.1424 -33.1424 -14.3726 -14.3726 -13.9950 -13.9950 -13.9931 -13.9931 -5.2518 -5.2518 5.9426 5.9426 6.0333 6.0333 6.0638 6.0638 10.2239 10.2239 10.2513 10.2513 10.2560 10.2560 10.3280 10.3280 k = 0.0521 0.0301 0.0213 ( 1648 PWs) bands (ev): -33.1423 -33.1423 -14.3732 -14.3732 -13.9962 -13.9962 -13.9932 -13.9932 -5.2449 -5.2449 5.9045 5.9045 6.0091 6.0091 6.0483 6.0483 10.2230 10.2230 10.2665 10.2665 10.2709 10.2709 10.3824 10.3824 k = 0.0625 0.0361 0.0255 ( 1648 PWs) bands (ev): -33.1422 -33.1422 -14.3740 -14.3740 -13.9976 -13.9976 -13.9934 -13.9934 -5.2365 -5.2365 5.8550 5.8550 5.9844 5.9844 6.0297 6.0297 10.2221 10.2221 10.2849 10.2849 10.2890 10.2890 10.4471 10.4471 k = 0.0729 0.0421 0.0298 ( 1648 PWs) bands (ev): -33.1420 -33.1420 -14.3749 -14.3749 -13.9992 -13.9992 -13.9935 -13.9935 -5.2266 -5.2266 5.7954 5.7954 5.9591 5.9591 6.0081 6.0081 10.2211 10.2211 10.3062 10.3062 10.3100 10.3100 10.5210 10.5210 k = 0.0833 0.0481 0.0340 ( 1648 PWs) bands (ev): -33.1418 -33.1418 -14.3759 -14.3759 -14.0011 -14.0011 -13.9938 -13.9938 -5.2153 -5.2153 5.7276 5.7276 5.9326 5.9326 5.9839 5.9839 10.2205 10.2205 10.3303 10.3303 10.3339 10.3339 10.6034 10.6034 k = 0.0938 0.0541 0.0383 ( 1648 PWs) bands (ev): -33.1416 -33.1416 -14.3770 -14.3770 -14.0032 -14.0032 -13.9940 -13.9940 -5.2025 -5.2025 5.6527 5.6527 5.9045 5.9045 5.9572 5.9572 10.2201 10.2201 10.3573 10.3573 10.3605 10.3605 10.6932 10.6932 k = 0.1042 0.0601 0.0425 ( 1642 PWs) bands (ev): -33.1414 -33.1414 -14.3782 -14.3782 -14.0054 -14.0054 -13.9943 -13.9943 -5.1884 -5.1884 5.5721 5.5721 5.8748 5.8748 5.9282 5.9282 10.2201 10.2201 10.3868 10.3868 10.3898 10.3898 10.7895 10.7895 k = 0.1146 0.0662 0.0468 ( 1642 PWs) bands (ev): -33.1412 -33.1412 -14.3796 -14.3796 -14.0079 -14.0079 -13.9945 -13.9945 -5.1730 -5.1730 5.4867 5.4867 5.8436 5.8436 5.8973 5.8973 10.2208 10.2208 10.4189 10.4189 10.4216 10.4216 10.8913 10.8913 k = 0.1250 0.0722 0.0510 ( 1630 PWs) bands (ev): -33.1409 -33.1409 -14.3810 -14.3810 -14.0104 -14.0104 -13.9948 -13.9948 -5.1564 -5.1564 5.3974 5.3974 5.8108 5.8108 5.8646 5.8646 10.2222 10.2222 10.4535 10.4535 10.4560 10.4560 10.9979 10.9979 k = 0.1354 0.0782 0.0553 ( 1627 PWs) bands (ev): -33.1406 -33.1406 -14.3826 -14.3826 -14.0132 -14.0132 -13.9951 -13.9951 -5.1385 -5.1385 5.3050 5.3050 5.7767 5.7767 5.8305 5.8305 10.2245 10.2245 10.4904 10.4904 10.4926 10.4926 11.1083 11.1083 k = 0.1458 0.0842 0.0595 ( 1621 PWs) bands (ev): -33.1403 -33.1403 -14.3843 -14.3843 -14.0161 -14.0161 -13.9954 -13.9954 -5.1195 -5.1195 5.2101 5.2101 5.7415 5.7415 5.7951 5.7951 10.2278 10.2278 10.5296 10.5296 10.5316 10.5316 11.2217 11.2217 k = 0.1562 0.0902 0.0638 ( 1627 PWs) bands (ev): -33.1400 -33.1400 -14.3862 -14.3862 -14.0193 -14.0193 -13.9958 -13.9958 -5.0994 -5.0994 5.1134 5.1134 5.7054 5.7054 5.7586 5.7586 10.2323 10.2323 10.5710 10.5710 10.5727 10.5727 11.3372 11.3372 k = 0.1667 0.0962 0.0680 ( 1627 PWs) bands (ev): -33.1397 -33.1397 -14.3881 -14.3881 -14.0224 -14.0224 -13.9961 -13.9961 -5.0783 -5.0783 5.0154 5.0154 5.6685 5.6685 5.7214 5.7214 10.2382 10.2382 10.6146 10.6146 10.6161 10.6161 11.4540 11.4540 k = 0.1771 0.1022 0.0723 ( 1642 PWs) bands (ev): -33.1394 -33.1394 -14.3902 -14.3902 -14.0258 -14.0258 -13.9966 -13.9966 -5.0562 -5.0562 4.9167 4.9167 5.6311 5.6311 5.6835 5.6835 10.2455 10.2455 10.6601 10.6601 10.6615 10.6615 11.5704 11.5705 k = 0.1875 0.1083 0.0765 ( 1642 PWs) bands (ev): -33.1391 -33.1391 -14.3924 -14.3924 -14.0291 -14.0291 -13.9970 -13.9970 -5.0333 -5.0333 4.8175 4.8175 5.5933 5.5933 5.6453 5.6453 10.2545 10.2545 10.7079 10.7079 10.7091 10.7091 11.6767 11.6771 k = 0.1979 0.1143 0.0808 ( 1648 PWs) bands (ev): -33.1387 -33.1387 -14.3946 -14.3946 -14.0326 -14.0326 -13.9975 -13.9975 -5.0096 -5.0096 4.7184 4.7184 5.5553 5.5553 5.6069 5.6069 10.2652 10.2652 10.7576 10.7576 10.7586 10.7586 11.7672 11.7681 k = 0.2083 0.1203 0.0851 ( 1639 PWs) bands (ev): -33.1384 -33.1384 -14.3968 -14.3968 -14.0359 -14.0359 -13.9978 -13.9978 -4.9852 -4.9852 4.6197 4.6197 5.5174 5.5174 5.5684 5.5684 10.2777 10.2777 10.8094 10.8094 10.8103 10.8103 11.8576 11.8577 k = 0.2188 0.1263 0.0893 ( 1639 PWs) bands (ev): -33.1380 -33.1380 -14.3992 -14.3992 -14.0394 -14.0394 -13.9983 -13.9983 -4.9602 -4.9602 4.5218 4.5218 5.4796 5.4796 5.5302 5.5302 10.2922 10.2922 10.8630 10.8630 10.8637 10.8637 11.9498 11.9498 k = 0.2292 0.1323 0.0936 ( 1639 PWs) bands (ev): -33.1376 -33.1376 -14.4016 -14.4016 -14.0428 -14.0428 -13.9987 -13.9987 -4.9347 -4.9347 4.4249 4.4249 5.4421 5.4421 5.4922 5.4922 10.3087 10.3087 10.9185 10.9185 10.9190 10.9190 12.0436 12.0436 k = 0.2396 0.1383 0.0978 ( 1642 PWs) bands (ev): -33.1373 -33.1373 -14.4041 -14.4041 -14.0463 -14.0463 -13.9991 -13.9991 -4.9088 -4.9088 4.3293 4.3293 5.4050 5.4050 5.4547 5.4547 10.3274 10.3274 10.9756 10.9756 10.9760 10.9760 12.1389 12.1389 k = 0.2500 0.1443 0.1021 ( 1642 PWs) bands (ev): -33.1369 -33.1369 -14.4066 -14.4066 -14.0497 -14.0497 -13.9996 -13.9996 -4.8825 -4.8825 4.2354 4.2354 5.3686 5.3686 5.4178 5.4178 10.3483 10.3483 11.0343 11.0343 11.0347 11.0347 12.2354 12.2354 k = 0.2604 0.1504 0.1063 ( 1636 PWs) bands (ev): -33.1365 -33.1365 -14.4091 -14.4091 -14.0531 -14.0531 -14.0000 -14.0000 -4.8561 -4.8561 4.1433 4.1433 5.3328 5.3328 5.3816 5.3816 10.3715 10.3715 11.0946 11.0946 11.0949 11.0949 12.3328 12.3332 k = 0.2708 0.1564 0.1106 ( 1636 PWs) bands (ev): -33.1361 -33.1361 -14.4116 -14.4116 -14.0564 -14.0564 -14.0004 -14.0004 -4.8296 -4.8296 4.0533 4.0533 5.2979 5.2979 5.3462 5.3462 10.3970 10.3970 11.1562 11.1562 11.1564 11.1564 12.4307 12.4308 k = 0.2812 0.1624 0.1148 ( 1636 PWs) bands (ev): -33.1358 -33.1358 -14.4142 -14.4142 -14.0596 -14.0596 -14.0008 -14.0008 -4.8031 -4.8031 3.9656 3.9656 5.2639 5.2639 5.3118 5.3118 10.4248 10.4248 11.2191 11.2191 11.2193 11.2193 12.5283 12.5289 k = 0.2917 0.1684 0.1191 ( 1636 PWs) bands (ev): -33.1354 -33.1354 -14.4167 -14.4167 -14.0628 -14.0628 -14.0013 -14.0013 -4.7767 -4.7767 3.8804 3.8804 5.2309 5.2309 5.2784 5.2784 10.4551 10.4551 11.2831 11.2831 11.2832 11.2832 12.6193 12.6193 k = 0.3021 0.1744 0.1233 ( 1634 PWs) bands (ev): -33.1350 -33.1350 -14.4193 -14.4193 -14.0659 -14.0659 -14.0017 -14.0017 -4.7506 -4.7506 3.7980 3.7980 5.1990 5.1990 5.2462 5.2462 10.4878 10.4878 11.3480 11.3480 11.3480 11.3481 12.6772 12.6772 k = 0.3125 0.1804 0.1276 ( 1634 PWs) bands (ev): -33.1347 -33.1347 -14.4218 -14.4218 -14.0688 -14.0688 -14.0021 -14.0021 -4.7248 -4.7248 3.7185 3.7185 5.1683 5.1683 5.2151 5.2151 10.5228 10.5228 11.4135 11.4135 11.4136 11.4136 12.7126 12.7126 k = 0.3229 0.1864 0.1318 ( 1634 PWs) bands (ev): -33.1343 -33.1343 -14.4242 -14.4242 -14.0717 -14.0717 -14.0025 -14.0025 -4.6995 -4.6995 3.6422 3.6422 5.1389 5.1389 5.1854 5.1854 10.5602 10.5602 11.4795 11.4795 11.4796 11.4796 12.7339 12.7339 k = 0.3333 0.1925 0.1361 ( 1634 PWs) bands (ev): -33.1340 -33.1340 -14.4266 -14.4266 -14.0744 -14.0744 -14.0029 -14.0029 -4.6748 -4.6748 3.5691 3.5691 5.1108 5.1108 5.1570 5.1570 10.5999 10.5999 11.5457 11.5457 11.5459 11.5459 12.7420 12.7420 k = 0.3438 0.1985 0.1403 ( 1634 PWs) bands (ev): -33.1337 -33.1337 -14.4290 -14.4290 -14.0770 -14.0770 -14.0032 -14.0032 -4.6509 -4.6509 3.4995 3.4995 5.0842 5.0842 5.1300 5.1300 10.6419 10.6419 11.6118 11.6118 11.6121 11.6121 12.7378 12.7378 k = 0.3542 0.2045 0.1446 ( 1634 PWs) bands (ev): -33.1334 -33.1334 -14.4312 -14.4312 -14.0794 -14.0794 -14.0036 -14.0036 -4.6278 -4.6278 3.4335 3.4335 5.0590 5.0590 5.1046 5.1046 10.6861 10.6861 11.6775 11.6775 11.6778 11.6778 12.7222 12.7222 k = 0.3646 0.2105 0.1488 ( 1634 PWs) bands (ev): -33.1331 -33.1331 -14.4334 -14.4334 -14.0818 -14.0818 -14.0039 -14.0039 -4.6056 -4.6056 3.3713 3.3713 5.0353 5.0353 5.0806 5.0806 10.7323 10.7323 11.7423 11.7423 11.7428 11.7428 12.6962 12.6962 k = 0.3750 0.2165 0.1531 ( 1640 PWs) bands (ev): -33.1328 -33.1328 -14.4355 -14.4355 -14.0840 -14.0840 -14.0043 -14.0043 -4.5846 -4.5846 3.3130 3.3130 5.0132 5.0132 5.0583 5.0583 10.7803 10.7803 11.8058 11.8058 11.8064 11.8064 12.6612 12.6612 k = 0.3854 0.2225 0.1573 ( 1640 PWs) bands (ev): -33.1326 -33.1326 -14.4375 -14.4375 -14.0860 -14.0860 -14.0046 -14.0046 -4.5647 -4.5647 3.2589 3.2589 4.9927 4.9927 5.0376 5.0376 10.8300 10.8300 11.8677 11.8677 11.8685 11.8685 12.6188 12.6188 k = 0.3958 0.2285 0.1616 ( 1640 PWs) bands (ev): -33.1323 -33.1323 -14.4393 -14.4393 -14.0878 -14.0878 -14.0048 -14.0048 -4.5462 -4.5462 3.2089 3.2089 4.9739 4.9739 5.0186 5.0186 10.8810 10.8810 11.9273 11.9273 11.9283 11.9283 12.5703 12.5703 k = 0.4062 0.2345 0.1659 ( 1640 PWs) bands (ev): -33.1321 -33.1321 -14.4410 -14.4410 -14.0895 -14.0895 -14.0051 -14.0051 -4.5291 -4.5291 3.1633 3.1633 4.9568 4.9568 5.0013 5.0013 10.9329 10.9329 11.9841 11.9841 11.9853 11.9853 12.5172 12.5172 k = 0.4167 0.2406 0.1701 ( 1646 PWs) bands (ev): -33.1319 -33.1319 -14.4425 -14.4425 -14.0910 -14.0910 -14.0054 -14.0054 -4.5135 -4.5135 3.1221 3.1221 4.9414 4.9414 4.9857 4.9857 10.9853 10.9853 12.0374 12.0374 12.0388 12.0388 12.4613 12.4613 k = 0.4271 0.2466 0.1744 ( 1646 PWs) bands (ev): -33.1317 -33.1317 -14.4439 -14.4439 -14.0923 -14.0923 -14.0056 -14.0056 -4.4994 -4.4994 3.0856 3.0856 4.9277 4.9277 4.9719 4.9719 11.0375 11.0375 12.0867 12.0867 12.0883 12.0883 12.4039 12.4039 k = 0.4375 0.2526 0.1786 ( 1649 PWs) bands (ev): -33.1316 -33.1316 -14.4451 -14.4451 -14.0935 -14.0935 -14.0058 -14.0058 -4.4871 -4.4871 3.0537 3.0537 4.9158 4.9158 4.9599 4.9599 11.0886 11.0886 12.1313 12.1313 12.1329 12.1329 12.3470 12.3470 k = 0.4479 0.2586 0.1829 ( 1649 PWs) bands (ev): -33.1315 -33.1315 -14.4462 -14.4462 -14.0945 -14.0945 -14.0059 -14.0059 -4.4765 -4.4765 3.0265 3.0265 4.9057 4.9057 4.9497 4.9497 11.1373 11.1373 12.1704 12.1704 12.1720 12.1720 12.2923 12.2923 k = 0.4583 0.2646 0.1871 ( 1649 PWs) bands (ev): -33.1314 -33.1314 -14.4470 -14.4470 -14.0953 -14.0953 -14.0060 -14.0060 -4.4678 -4.4678 3.0042 3.0042 4.8974 4.8974 4.9413 4.9413 11.1821 11.1821 12.2035 12.2035 12.2039 12.2039 12.2431 12.2431 k = 0.4688 0.2706 0.1914 ( 1649 PWs) bands (ev): -33.1313 -33.1313 -14.4477 -14.4477 -14.0959 -14.0959 -14.0061 -14.0061 -4.4610 -4.4610 2.9868 2.9868 4.8910 4.8910 4.9348 4.9348 11.2209 11.2209 12.1952 12.1952 12.2300 12.2300 12.2346 12.2346 k = 0.4792 0.2766 0.1956 ( 1649 PWs) bands (ev): -33.1312 -33.1312 -14.4482 -14.4482 -14.0964 -14.0964 -14.0062 -14.0062 -4.4560 -4.4560 2.9743 2.9743 4.8864 4.8864 4.9301 4.9301 11.2515 11.2515 12.1621 12.1621 12.2493 12.2493 12.2528 12.2528 k = 0.4896 0.2827 0.1999 ( 1649 PWs) bands (ev): -33.1312 -33.1312 -14.4485 -14.4485 -14.0967 -14.0967 -14.0063 -14.0063 -4.4531 -4.4531 2.9668 2.9668 4.8836 4.8836 4.9273 4.9273 11.2711 11.2711 12.1404 12.1404 12.2610 12.2610 12.2644 12.2644 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4521 -4.4521 2.9644 2.9644 4.8827 4.8827 4.9264 4.9264 11.2780 11.2780 12.1330 12.1330 12.2651 12.2651 12.2685 12.2685 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4521 -4.4521 2.9644 2.9644 4.8827 4.8827 4.9264 4.9264 11.2780 11.2780 12.1330 12.1330 12.2650 12.2650 12.2685 12.2685 k = 0.5037 0.2781 0.2101 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4485 -14.4485 -14.0967 -14.0967 -14.0063 -14.0063 -4.4522 -4.4522 2.9656 2.9656 4.8821 4.8821 4.9258 4.9258 11.2769 11.2769 12.1308 12.1308 12.2658 12.2658 12.2709 12.2709 k = 0.5074 0.2674 0.2161 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4485 -14.4485 -14.0967 -14.0967 -14.0066 -14.0066 -4.4525 -4.4525 2.9695 2.9695 4.8804 4.8804 4.9243 4.9243 11.2738 11.2738 12.1244 12.1244 12.2656 12.2656 12.2813 12.2813 k = 0.5110 0.2568 0.2221 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0967 -14.0967 -14.0069 -14.0069 -4.4531 -4.4531 2.9761 2.9761 4.8771 4.8771 4.9222 4.9222 11.2687 11.2687 12.1133 12.1133 12.2646 12.2646 12.2995 12.2995 k = 0.5147 0.2462 0.2281 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4483 -14.4483 -14.0967 -14.0967 -14.0075 -14.0075 -4.4538 -4.4538 2.9852 2.9852 4.8718 4.8718 4.9200 4.9200 11.2617 11.2617 12.0976 12.0976 12.2632 12.2632 12.3253 12.3253 k = 0.5184 0.2356 0.2341 ( 1644 PWs) bands (ev): -33.1310 -33.1310 -14.4482 -14.4482 -14.0967 -14.0967 -14.0081 -14.0081 -4.4548 -4.4548 2.9968 2.9968 4.8640 4.8640 4.9183 4.9183 11.2528 11.2528 12.0774 12.0774 12.2616 12.2616 12.3581 12.3581 k = 0.5221 0.2250 0.2401 ( 1640 PWs) bands (ev): -33.1309 -33.1309 -14.4480 -14.4480 -14.0966 -14.0966 -14.0089 -14.0089 -4.4560 -4.4560 3.0110 3.0110 4.8536 4.8536 4.9172 4.9172 11.2422 11.2422 12.0536 12.0536 12.2598 12.2598 12.3971 12.3971 k = 0.5257 0.2144 0.2461 ( 1639 PWs) bands (ev): -33.1309 -33.1309 -14.4479 -14.4479 -14.0966 -14.0966 -14.0099 -14.0099 -4.4573 -4.4573 3.0277 3.0277 4.8405 4.8405 4.9169 4.9169 11.2296 11.2296 12.0268 12.0268 12.2579 12.2579 12.4416 12.4416 k = 0.5294 0.2038 0.2522 ( 1635 PWs) bands (ev): -33.1308 -33.1308 -14.4477 -14.4477 -14.0965 -14.0965 -14.0109 -14.0109 -4.4589 -4.4589 3.0468 3.0468 4.8249 4.8249 4.9172 4.9172 11.2148 11.2148 11.9981 11.9981 12.2560 12.2560 12.4904 12.4904 k = 0.5331 0.1932 0.2582 ( 1635 PWs) bands (ev): -33.1307 -33.1307 -14.4475 -14.4475 -14.0964 -14.0964 -14.0121 -14.0121 -4.4606 -4.4606 3.0684 3.0684 4.8071 4.8071 4.9182 4.9182 11.1973 11.1973 11.9686 11.9686 12.2543 12.2543 12.5425 12.5425 k = 0.5368 0.1825 0.2642 ( 1636 PWs) bands (ev): -33.1306 -33.1306 -14.4473 -14.4473 -14.0964 -14.0964 -14.0134 -14.0134 -4.4626 -4.4626 3.0922 3.0922 4.7872 4.7872 4.9196 4.9196 11.1768 11.1768 11.9394 11.9394 12.2528 12.2528 12.5965 12.5965 k = 0.5404 0.1719 0.2702 ( 1636 PWs) bands (ev): -33.1305 -33.1305 -14.4471 -14.4471 -14.0963 -14.0963 -14.0149 -14.0149 -4.4646 -4.4646 3.1184 3.1184 4.7653 4.7653 4.9214 4.9214 11.1524 11.1524 11.9120 11.9120 12.2518 12.2518 12.6510 12.6510 k = 0.5441 0.1613 0.2762 ( 1632 PWs) bands (ev): -33.1304 -33.1304 -14.4468 -14.4468 -14.0961 -14.0961 -14.0163 -14.0163 -4.4668 -4.4668 3.1469 3.1469 4.7418 4.7418 4.9236 4.9236 11.1235 11.1235 11.8876 11.8876 12.2513 12.2513 12.7040 12.7040 k = 0.5478 0.1507 0.2822 ( 1630 PWs) bands (ev): -33.1302 -33.1302 -14.4466 -14.4466 -14.0960 -14.0960 -14.0179 -14.0179 -4.4692 -4.4692 3.1774 3.1774 4.7167 4.7167 4.9261 4.9261 11.0896 11.0896 11.8672 11.8672 12.2514 12.2514 12.7531 12.7531 k = 0.5515 0.1401 0.2882 ( 1630 PWs) bands (ev): -33.1301 -33.1301 -14.4464 -14.4464 -14.0958 -14.0958 -14.0196 -14.0196 -4.4717 -4.4717 3.2101 3.2101 4.6903 4.6903 4.9288 4.9288 11.0502 11.0502 11.8518 11.8518 12.2523 12.2523 12.7958 12.7958 k = 0.5551 0.1295 0.2942 ( 1637 PWs) bands (ev): -33.1300 -33.1300 -14.4463 -14.4463 -14.0957 -14.0957 -14.0214 -14.0214 -4.4743 -4.4743 3.2447 3.2447 4.6626 4.6626 4.9319 4.9319 11.0053 11.0053 11.8419 11.8419 12.2540 12.2540 12.8291 12.8291 k = 0.5588 0.1189 0.3002 ( 1637 PWs) bands (ev): -33.1298 -33.1298 -14.4461 -14.4461 -14.0955 -14.0955 -14.0231 -14.0231 -4.4770 -4.4770 3.2813 3.2813 4.6338 4.6338 4.9352 4.9352 10.9551 10.9551 11.8379 11.8379 12.2567 12.2567 12.8507 12.8507 k = 0.5625 0.1083 0.3062 ( 1629 PWs) bands (ev): -33.1297 -33.1297 -14.4458 -14.4458 -14.0953 -14.0953 -14.0249 -14.0249 -4.4798 -4.4798 3.3197 3.3197 4.6040 4.6040 4.9388 4.9388 10.9000 10.9000 11.8396 11.8396 12.2605 12.2605 12.8594 12.8594 k = 0.5662 0.0976 0.3122 ( 1635 PWs) bands (ev): -33.1296 -33.1296 -14.4457 -14.4457 -14.0951 -14.0951 -14.0268 -14.0268 -4.4827 -4.4827 3.3597 3.3597 4.5734 4.5734 4.9426 4.9426 10.8404 10.8404 11.8468 11.8468 12.2653 12.2653 12.8553 12.8553 k = 0.5699 0.0870 0.3182 ( 1631 PWs) bands (ev): -33.1294 -33.1294 -14.4456 -14.4456 -14.0948 -14.0948 -14.0286 -14.0286 -4.4857 -4.4857 3.4015 3.4015 4.5421 4.5421 4.9466 4.9466 10.7773 10.7773 11.8591 11.8591 12.2713 12.2713 12.8404 12.8404 k = 0.5735 0.0764 0.3242 ( 1631 PWs) bands (ev): -33.1293 -33.1293 -14.4454 -14.4454 -14.0945 -14.0945 -14.0304 -14.0304 -4.4887 -4.4887 3.4447 3.4447 4.5103 4.5103 4.9509 4.9509 10.7111 10.7111 11.8761 11.8761 12.2786 12.2786 12.8169 12.8169 k = 0.5772 0.0658 0.3302 ( 1633 PWs) bands (ev): -33.1291 -33.1291 -14.4454 -14.4454 -14.0942 -14.0942 -14.0323 -14.0323 -4.4918 -4.4918 3.4892 3.4892 4.4780 4.4780 4.9555 4.9555 10.6426 10.6426 11.8973 11.8973 12.2870 12.2870 12.7876 12.7876 k = 0.5809 0.0552 0.3362 ( 1633 PWs) bands (ev): -33.1290 -33.1290 -14.4453 -14.4453 -14.0939 -14.0939 -14.0340 -14.0340 -4.4950 -4.4950 3.5351 3.5351 4.4454 4.4454 4.9603 4.9603 10.5725 10.5725 11.9223 11.9223 12.2967 12.2967 12.7546 12.7546 k = 0.5846 0.0446 0.3422 ( 1633 PWs) bands (ev): -33.1289 -33.1289 -14.4452 -14.4452 -14.0935 -14.0935 -14.0358 -14.0358 -4.4981 -4.4981 3.5821 3.5821 4.4126 4.4126 4.9653 4.9653 10.5011 10.5011 11.9508 11.9508 12.3077 12.3078 12.7196 12.7196 k = 0.5882 0.0340 0.3482 ( 1637 PWs) bands (ev): -33.1287 -33.1287 -14.4452 -14.4452 -14.0932 -14.0932 -14.0375 -14.0375 -4.5014 -4.5014 3.6301 3.6301 4.3798 4.3798 4.9706 4.9706 10.4291 10.4291 11.9822 11.9822 12.3200 12.3200 12.6840 12.6840 k = 0.5919 0.0233 0.3542 ( 1634 PWs) bands (ev): -33.1286 -33.1286 -14.4452 -14.4452 -14.0929 -14.0929 -14.0390 -14.0390 -4.5046 -4.5046 3.6789 3.6789 4.3470 4.3470 4.9762 4.9762 10.3569 10.3569 12.0164 12.0164 12.3335 12.3335 12.6490 12.6490 k = 0.5956 0.0127 0.3602 ( 1634 PWs) bands (ev): -33.1285 -33.1285 -14.4452 -14.4452 -14.0925 -14.0925 -14.0405 -14.0405 -4.5079 -4.5079 3.7283 3.7283 4.3146 4.3146 4.9820 4.9820 10.2847 10.2847 12.0529 12.0529 12.3482 12.3482 12.6154 12.6154 k = 0.5993 0.0021 0.3662 ( 1636 PWs) bands (ev): -33.1284 -33.1284 -14.4453 -14.4453 -14.0922 -14.0922 -14.0419 -14.0419 -4.5113 -4.5113 3.7782 3.7782 4.2826 4.2826 4.9881 4.9881 10.2130 10.2130 12.0914 12.0914 12.3640 12.3640 12.5840 12.5840 k = 0.6029-0.0085 0.3722 ( 1636 PWs) bands (ev): -33.1283 -33.1283 -14.4453 -14.4453 -14.0918 -14.0918 -14.0432 -14.0432 -4.5147 -4.5147 3.8283 3.8283 4.2513 4.2513 4.9945 4.9945 10.1420 10.1420 12.1316 12.1316 12.3808 12.3808 12.5553 12.5553 k = 0.6066-0.0191 0.3782 ( 1640 PWs) bands (ev): -33.1282 -33.1282 -14.4454 -14.4454 -14.0915 -14.0915 -14.0443 -14.0443 -4.5181 -4.5181 3.8779 3.8779 4.2212 4.2212 5.0012 5.0012 10.0719 10.0719 12.1730 12.1730 12.3986 12.3986 12.5301 12.5301 k = 0.6103-0.0297 0.3842 ( 1640 PWs) bands (ev): -33.1281 -33.1281 -14.4454 -14.4454 -14.0912 -14.0912 -14.0453 -14.0453 -4.5216 -4.5216 3.9264 3.9264 4.1933 4.1933 5.0081 5.0081 10.0029 10.0029 12.2154 12.2154 12.4172 12.4172 12.5090 12.5090 k = 0.6140-0.0403 0.3902 ( 1642 PWs) bands (ev): -33.1280 -33.1280 -14.4455 -14.4455 -14.0910 -14.0910 -14.0461 -14.0461 -4.5252 -4.5252 3.9714 3.9714 4.1695 4.1695 5.0154 5.0154 9.9353 9.9353 12.2580 12.2580 12.4365 12.4365 12.4929 12.4929 k = 0.6176-0.0509 0.3962 ( 1644 PWs) bands (ev): -33.1279 -33.1279 -14.4456 -14.4456 -14.0907 -14.0907 -14.0468 -14.0468 -4.5288 -4.5288 4.0078 4.0078 4.1551 4.1551 5.0231 5.0231 9.8691 9.8691 12.2997 12.2997 12.4558 12.4559 12.4831 12.4831 k = 0.6213-0.0616 0.4022 ( 1638 PWs) bands (ev): -33.1279 -33.1279 -14.4456 -14.4456 -14.0904 -14.0904 -14.0473 -14.0473 -4.5325 -4.5325 4.0249 4.0249 4.1609 4.1609 5.0310 5.0310 9.8045 9.8045 12.3387 12.3387 12.4725 12.4725 12.4846 12.4846 k = 0.6250-0.0722 0.4082 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5015 k = 0.6250-0.0722 0.4082 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5015 k = 0.6188-0.0686 0.4185 ( 1642 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0478 -14.0478 -4.5363 -4.5363 4.0199 4.0199 4.1908 4.1908 5.0369 5.0369 9.7454 9.7454 12.3510 12.3510 12.4839 12.4839 12.5167 12.5168 k = 0.6125-0.0650 0.4287 ( 1643 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0901 -14.0901 -14.0480 -14.0480 -4.5360 -4.5360 4.0218 4.0218 4.1925 4.1925 5.0298 5.0298 9.7567 9.7567 12.3058 12.3058 12.4755 12.4755 12.5504 12.5504 k = 0.6062-0.0613 0.4389 ( 1641 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0899 -14.0899 -14.0483 -14.0483 -4.5357 -4.5357 4.0251 4.0251 4.1955 4.1955 5.0181 5.0181 9.7753 9.7753 12.2504 12.2504 12.4599 12.4599 12.5873 12.5873 k = 0.6000-0.0577 0.4491 ( 1647 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0896 -14.0896 -14.0488 -14.0488 -4.5352 -4.5352 4.0296 4.0296 4.1995 4.1995 5.0019 5.0019 9.8011 9.8011 12.1891 12.1891 12.4369 12.4369 12.6059 12.6059 k = 0.5938-0.0541 0.4593 ( 1643 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0893 -14.0893 -14.0493 -14.0493 -4.5345 -4.5345 4.0355 4.0355 4.2046 4.2046 4.9815 4.9815 9.8339 9.8339 12.1236 12.1236 12.4075 12.4075 12.5940 12.5940 k = 0.5875-0.0505 0.4695 ( 1639 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0888 -14.0888 -14.0500 -14.0500 -4.5338 -4.5338 4.0426 4.0426 4.2109 4.2109 4.9571 4.9571 9.8733 9.8733 12.0546 12.0546 12.3733 12.3733 12.5830 12.5830 k = 0.5813-0.0469 0.4797 ( 1641 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0883 -14.0883 -14.0508 -14.0508 -4.5329 -4.5329 4.0510 4.0510 4.2181 4.2181 4.9291 4.9291 9.9190 9.9190 11.9825 11.9825 12.3365 12.3365 12.5735 12.5735 k = 0.5750-0.0433 0.4899 ( 1639 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0878 -14.0878 -14.0517 -14.0517 -4.5320 -4.5320 4.0607 4.0607 4.2263 4.2263 4.8979 4.8979 9.9706 9.9706 11.9077 11.9077 12.2989 12.2989 12.5651 12.5651 k = 0.5687-0.0397 0.5001 ( 1640 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0871 -14.0871 -14.0527 -14.0527 -4.5310 -4.5310 4.0717 4.0717 4.2354 4.2354 4.8639 4.8639 10.0277 10.0277 11.8303 11.8303 12.2621 12.2621 12.5574 12.5574 k = 0.5625-0.0361 0.5103 ( 1644 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0865 -14.0865 -14.0537 -14.0537 -4.5299 -4.5299 4.0840 4.0840 4.2453 4.2453 4.8275 4.8275 10.0899 10.0899 11.7508 11.7508 12.2271 12.2271 12.5500 12.5500 k = 0.5563-0.0325 0.5205 ( 1638 PWs) bands (ev): -33.1277 -33.1277 -14.4455 -14.4455 -14.0857 -14.0857 -14.0548 -14.0548 -4.5288 -4.5288 4.0975 4.0975 4.2559 4.2559 4.7892 4.7892 10.1567 10.1567 11.6694 11.6694 12.1947 12.1947 12.5429 12.5429 k = 0.5500-0.0289 0.5307 ( 1636 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0850 -14.0850 -14.0559 -14.0559 -4.5277 -4.5277 4.1122 4.1122 4.2668 4.2668 4.7496 4.7496 10.2276 10.2276 11.5863 11.5863 12.1654 12.1654 12.5358 12.5358 k = 0.5437-0.0253 0.5409 ( 1637 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0843 -14.0843 -14.0570 -14.0570 -4.5266 -4.5266 4.1282 4.1282 4.2780 4.2780 4.7091 4.7091 10.3021 10.3021 11.5018 11.5018 12.1396 12.1396 12.5287 12.5287 k = 0.5375-0.0217 0.5511 ( 1632 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0835 -14.0835 -14.0580 -14.0580 -4.5256 -4.5256 4.1454 4.1454 4.2888 4.2888 4.6687 4.6687 10.3800 10.3800 11.4161 11.4161 12.1175 12.1175 12.5218 12.5218 k = 0.5312-0.0180 0.5613 ( 1636 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0828 -14.0828 -14.0591 -14.0591 -4.5247 -4.5247 4.1638 4.1638 4.2988 4.2988 4.6293 4.6293 10.4605 10.4605 11.3294 11.3294 12.0992 12.0992 12.5151 12.5151 k = 0.5250-0.0144 0.5715 ( 1638 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0821 -14.0821 -14.0601 -14.0601 -4.5238 -4.5238 4.1834 4.1834 4.3066 4.3066 4.5923 4.5923 10.5434 10.5434 11.2421 11.2421 12.0848 12.0848 12.5088 12.5088 k = 0.5188-0.0108 0.5818 ( 1634 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0816 -14.0816 -14.0608 -14.0608 -4.5231 -4.5231 4.2040 4.2040 4.3107 4.3107 4.5597 4.5597 10.6282 10.6282 11.1543 11.1543 12.0742 12.0742 12.5031 12.5031 k = 0.5125-0.0072 0.5920 ( 1634 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0811 -14.0811 -14.0614 -14.0614 -4.5225 -4.5225 4.2256 4.2256 4.3087 4.3087 4.5343 4.5343 10.7143 10.7143 11.0661 11.0661 12.0672 12.0672 12.4984 12.4984 k = 0.5062-0.0036 0.6022 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0618 -14.0618 -4.5222 -4.5222 4.2474 4.2474 4.2988 4.2988 4.5187 4.5187 10.8014 10.8014 10.9780 10.9780 12.0634 12.0634 12.4952 12.4952 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0619 -14.0619 -4.5221 -4.5221 4.2625 4.2625 4.2875 4.2875 4.5137 4.5137 10.8825 10.8825 10.8966 10.8966 12.0623 12.0623 12.4939 12.4939 k = 0.5000-0.0000 0.6124 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0808 -14.0808 -14.0619 -14.0619 -4.5221 -4.5221 4.2625 4.2625 4.2875 4.2875 4.5137 4.5137 10.8825 10.8825 10.8966 10.8966 12.0623 12.0623 12.4939 12.4939 k = 0.5000 0.0072 0.6022 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0809 -14.0809 -14.0617 -14.0617 -4.5220 -4.5220 4.2577 4.2577 4.2848 4.2848 4.5206 4.5206 10.8832 10.8832 10.8973 10.8973 12.0657 12.0657 12.4951 12.4951 k = 0.5000 0.0144 0.5920 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0812 -14.0812 -14.0612 -14.0612 -4.5216 -4.5216 4.2397 4.2397 4.2829 4.2829 4.5386 4.5386 10.8850 10.8850 10.8992 10.8992 12.0760 12.0760 12.4987 12.4987 k = 0.5000 0.0217 0.5818 ( 1632 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0818 -14.0818 -14.0605 -14.0605 -4.5211 -4.5211 4.2095 4.2095 4.2852 4.2852 4.5635 4.5635 10.8880 10.8880 10.9025 10.9025 12.0929 12.0929 12.5047 12.5047 k = 0.5000 0.0289 0.5715 ( 1630 PWs) bands (ev): -33.1276 -33.1276 -14.4454 -14.4454 -14.0825 -14.0825 -14.0594 -14.0594 -4.5203 -4.5203 4.1722 4.1722 4.2902 4.2902 4.5916 4.5916 10.8920 10.8920 10.9077 10.9077 12.1163 12.1163 12.5130 12.5130 k = 0.5000 0.0361 0.5613 ( 1632 PWs) bands (ev): -33.1276 -33.1276 -14.4454 -14.4454 -14.0833 -14.0833 -14.0582 -14.0582 -4.5194 -4.5194 4.1308 4.1308 4.2971 4.2971 4.6208 4.6208 10.8968 10.8968 10.9151 10.9151 12.1459 12.1459 12.5235 12.5235 k = 0.5000 0.0433 0.5511 ( 1628 PWs) bands (ev): -33.1277 -33.1277 -14.4453 -14.4453 -14.0841 -14.0841 -14.0567 -14.0567 -4.5182 -4.5182 4.0866 4.0866 4.3058 4.3058 4.6498 4.6498 10.9022 10.9022 10.9249 10.9249 12.1812 12.1812 12.5363 12.5363 k = 0.5000 0.0505 0.5409 ( 1634 PWs) bands (ev): -33.1278 -33.1278 -14.4453 -14.4453 -14.0851 -14.0851 -14.0552 -14.0552 -4.5168 -4.5168 4.0407 4.0407 4.3160 4.3160 4.6780 4.6780 10.9081 10.9081 10.9375 10.9375 12.2219 12.2219 12.5511 12.5511 k = 0.5000 0.0577 0.5307 ( 1638 PWs) bands (ev): -33.1279 -33.1279 -14.4453 -14.4453 -14.0860 -14.0860 -14.0536 -14.0536 -4.5153 -4.5153 3.9935 3.9935 4.3278 4.3278 4.7050 4.7050 10.9146 10.9146 10.9528 10.9528 12.2674 12.2674 12.5678 12.5678 k = 0.5000 0.0650 0.5205 ( 1638 PWs) bands (ev): -33.1279 -33.1279 -14.4453 -14.4453 -14.0869 -14.0869 -14.0518 -14.0518 -4.5136 -4.5136 3.9454 3.9454 4.3411 4.3411 4.7305 4.7305 10.9218 10.9218 10.9711 10.9711 12.3171 12.3171 12.5864 12.5864 k = 0.5000 0.0722 0.5103 ( 1638 PWs) bands (ev): -33.1280 -33.1280 -14.4452 -14.4452 -14.0878 -14.0878 -14.0500 -14.0500 -4.5117 -4.5117 3.8969 3.8969 4.3558 4.3558 4.7542 4.7542 10.9297 10.9297 10.9924 10.9924 12.3703 12.3703 12.6067 12.6067 k = 0.5000 0.0794 0.5001 ( 1634 PWs) bands (ev): -33.1281 -33.1281 -14.4451 -14.4451 -14.0886 -14.0886 -14.0481 -14.0481 -4.5096 -4.5096 3.8481 3.8481 4.3718 4.3718 4.7762 4.7762 10.9383 10.9383 11.0168 11.0168 12.4260 12.4260 12.6284 12.6284 k = 0.5000 0.0866 0.4899 ( 1640 PWs) bands (ev): -33.1283 -33.1283 -14.4451 -14.4451 -14.0895 -14.0895 -14.0463 -14.0463 -4.5075 -4.5075 3.7992 3.7992 4.3891 4.3891 4.7964 4.7964 10.9476 10.9476 11.0443 11.0443 12.4821 12.4821 12.6512 12.6512 k = 0.5000 0.0938 0.4797 ( 1640 PWs) bands (ev): -33.1284 -33.1284 -14.4451 -14.4451 -14.0903 -14.0903 -14.0444 -14.0444 -4.5052 -4.5052 3.7505 3.7505 4.4076 4.4076 4.8147 4.8147 10.9576 10.9576 11.0749 11.0749 12.5347 12.5347 12.6749 12.6749 k = 0.5000 0.1010 0.4695 ( 1640 PWs) bands (ev): -33.1285 -33.1285 -14.4451 -14.4451 -14.0910 -14.0910 -14.0424 -14.0424 -4.5027 -4.5027 3.7022 3.7022 4.4272 4.4272 4.8312 4.8312 10.9683 10.9683 11.1087 11.1087 12.5744 12.5744 12.6993 12.6993 k = 0.5000 0.1083 0.4593 ( 1646 PWs) bands (ev): -33.1286 -33.1286 -14.4452 -14.4452 -14.0917 -14.0917 -14.0404 -14.0404 -4.5002 -4.5002 3.6543 3.6543 4.4478 4.4478 4.8460 4.8460 10.9796 10.9796 11.1454 11.1454 12.5899 12.5899 12.7243 12.7243 k = 0.5000 0.1155 0.4491 ( 1640 PWs) bands (ev): -33.1288 -33.1288 -14.4452 -14.4452 -14.0923 -14.0923 -14.0384 -14.0384 -4.4976 -4.4976 3.6071 3.6071 4.4694 4.4694 4.8590 4.8590 10.9917 10.9917 11.1851 11.1851 12.5849 12.5849 12.7487 12.7487 k = 0.5000 0.1227 0.4389 ( 1638 PWs) bands (ev): -33.1289 -33.1289 -14.4452 -14.4452 -14.0928 -14.0928 -14.0364 -14.0364 -4.4950 -4.4950 3.5608 3.5608 4.4917 4.4917 4.8703 4.8703 11.0043 11.0043 11.2275 11.2275 12.5700 12.5700 12.7717 12.7717 k = 0.5000 0.1299 0.4287 ( 1638 PWs) bands (ev): -33.1290 -33.1290 -14.4453 -14.4453 -14.0933 -14.0933 -14.0344 -14.0344 -4.4923 -4.4923 3.5154 3.5154 4.5148 4.5148 4.8801 4.8801 11.0174 11.0174 11.2724 11.2724 12.5510 12.5510 12.7924 12.7924 k = 0.5000 0.1371 0.4185 ( 1638 PWs) bands (ev): -33.1292 -33.1292 -14.4454 -14.4454 -14.0938 -14.0938 -14.0324 -14.0324 -4.4895 -4.4895 3.4711 3.4711 4.5385 4.5385 4.8884 4.8884 11.0311 11.0311 11.3196 11.3196 12.5300 12.5300 12.8101 12.8101 k = 0.5000 0.1443 0.4082 ( 1634 PWs) bands (ev): -33.1293 -33.1293 -14.4455 -14.4455 -14.0942 -14.0942 -14.0304 -14.0304 -4.4868 -4.4868 3.4280 3.4280 4.5626 4.5626 4.8954 4.8954 11.0452 11.0452 11.3689 11.3689 12.5082 12.5082 12.8235 12.8235 k = 0.5000 0.1516 0.3980 ( 1636 PWs) bands (ev): -33.1295 -33.1295 -14.4456 -14.4456 -14.0946 -14.0946 -14.0284 -14.0284 -4.4840 -4.4840 3.3862 3.3862 4.5870 4.5870 4.9011 4.9011 11.0596 11.0596 11.4200 11.4200 12.4862 12.4862 12.8310 12.8310 k = 0.5000 0.1588 0.3878 ( 1638 PWs) bands (ev): -33.1296 -33.1296 -14.4458 -14.4458 -14.0949 -14.0949 -14.0265 -14.0265 -4.4813 -4.4813 3.3459 3.3459 4.6116 4.6116 4.9057 4.9057 11.0744 11.0744 11.4724 11.4724 12.4642 12.4642 12.8312 12.8312 k = 0.5000 0.1660 0.3776 ( 1632 PWs) bands (ev): -33.1297 -33.1297 -14.4459 -14.4459 -14.0952 -14.0952 -14.0246 -14.0246 -4.4786 -4.4786 3.3072 3.3072 4.6362 4.6362 4.9092 4.9092 11.0895 11.0895 11.5259 11.5259 12.4427 12.4427 12.8231 12.8231 k = 0.5000 0.1732 0.3674 ( 1636 PWs) bands (ev): -33.1299 -33.1299 -14.4461 -14.4461 -14.0955 -14.0955 -14.0228 -14.0228 -4.4760 -4.4760 3.2701 3.2701 4.6606 4.6606 4.9119 4.9119 11.1047 11.1047 11.5801 11.5801 12.4217 12.4217 12.8057 12.8057 k = 0.5000 0.1804 0.3572 ( 1636 PWs) bands (ev): -33.1300 -33.1300 -14.4463 -14.4463 -14.0957 -14.0957 -14.0210 -14.0210 -4.4734 -4.4734 3.2348 3.2348 4.6848 4.6848 4.9138 4.9138 11.1200 11.1200 11.6344 11.6344 12.4015 12.4015 12.7793 12.7793 k = 0.5000 0.1876 0.3470 ( 1638 PWs) bands (ev): -33.1301 -33.1301 -14.4465 -14.4465 -14.0959 -14.0959 -14.0193 -14.0193 -4.4709 -4.4709 3.2014 3.2014 4.7084 4.7084 4.9150 4.9150 11.1354 11.1354 11.6885 11.6885 12.3821 12.3821 12.7448 12.7448 k = 0.5000 0.1949 0.3368 ( 1632 PWs) bands (ev): -33.1303 -33.1303 -14.4467 -14.4467 -14.0960 -14.0960 -14.0176 -14.0176 -4.4686 -4.4686 3.1698 3.1698 4.7313 4.7313 4.9158 4.9158 11.1506 11.1506 11.7419 11.7419 12.3639 12.3639 12.7038 12.7038 k = 0.5000 0.2021 0.3266 ( 1640 PWs) bands (ev): -33.1304 -33.1304 -14.4469 -14.4469 -14.0962 -14.0962 -14.0161 -14.0161 -4.4663 -4.4663 3.1403 3.1403 4.7533 4.7533 4.9161 4.9161 11.1656 11.1656 11.7939 11.7939 12.3467 12.3467 12.6581 12.6582 k = 0.5000 0.2093 0.3164 ( 1640 PWs) bands (ev): -33.1305 -33.1305 -14.4471 -14.4471 -14.0963 -14.0963 -14.0146 -14.0146 -4.4642 -4.4642 3.1129 3.1129 4.7743 4.7743 4.9161 4.9161 11.1803 11.1803 11.8442 11.8442 12.3309 12.3309 12.6099 12.6099 k = 0.5000 0.2165 0.3062 ( 1636 PWs) bands (ev): -33.1306 -33.1306 -14.4473 -14.4473 -14.0964 -14.0964 -14.0132 -14.0132 -4.4622 -4.4622 3.0876 3.0876 4.7940 4.7940 4.9160 4.9160 11.1946 11.1946 11.8921 11.8921 12.3165 12.3165 12.5608 12.5608 k = 0.5000 0.2237 0.2960 ( 1638 PWs) bands (ev): -33.1307 -33.1307 -14.4475 -14.4475 -14.0965 -14.0965 -14.0119 -14.0119 -4.4603 -4.4603 3.0646 3.0646 4.8122 4.8122 4.9159 4.9159 11.2083 11.2083 11.9371 11.9371 12.3036 12.3036 12.5124 12.5124 k = 0.5000 0.2309 0.2858 ( 1636 PWs) bands (ev): -33.1308 -33.1308 -14.4477 -14.4477 -14.0965 -14.0965 -14.0107 -14.0107 -4.4586 -4.4586 3.0438 3.0438 4.8286 4.8286 4.9159 4.9159 11.2212 11.2212 11.9786 11.9786 12.2925 12.2925 12.4661 12.4661 k = 0.5000 0.2382 0.2756 ( 1638 PWs) bands (ev): -33.1309 -33.1309 -14.4479 -14.4479 -14.0966 -14.0966 -14.0097 -14.0097 -4.4571 -4.4571 3.0254 3.0254 4.8430 4.8430 4.9162 4.9162 11.2333 11.2333 12.0158 12.0158 12.2832 12.2832 12.4229 12.4229 k = 0.5000 0.2454 0.2654 ( 1644 PWs) bands (ev): -33.1310 -33.1310 -14.4481 -14.4481 -14.0966 -14.0966 -14.0088 -14.0088 -4.4558 -4.4558 3.0093 3.0093 4.8552 4.8552 4.9169 4.9169 11.2443 11.2443 12.0484 12.0484 12.2759 12.2759 12.3837 12.3837 k = 0.5000 0.2526 0.2552 ( 1646 PWs) bands (ev): -33.1310 -33.1310 -14.4482 -14.4482 -14.0967 -14.0967 -14.0081 -14.0081 -4.4547 -4.4547 2.9956 2.9956 4.8650 4.8650 4.9183 4.9183 11.2540 11.2540 12.0757 12.0757 12.2707 12.2707 12.3492 12.3492 k = 0.5000 0.2598 0.2449 ( 1648 PWs) bands (ev): -33.1311 -33.1311 -14.4483 -14.4483 -14.0967 -14.0967 -14.0074 -14.0074 -4.4538 -4.4538 2.9844 2.9844 4.8723 4.8723 4.9202 4.9202 11.2623 11.2623 12.0975 12.0975 12.2675 12.2675 12.3202 12.3202 k = 0.5000 0.2670 0.2347 ( 1648 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0967 -14.0967 -14.0069 -14.0069 -4.4530 -4.4530 2.9756 2.9756 4.8773 4.8773 4.9223 4.9223 11.2690 11.2690 12.1137 12.1137 12.2661 12.2661 12.2971 12.2971 k = 0.5000 0.2742 0.2245 ( 1648 PWs) bands (ev): -33.1311 -33.1311 -14.4485 -14.4485 -14.0967 -14.0967 -14.0066 -14.0066 -4.4525 -4.4525 2.9693 2.9693 4.8804 4.8804 4.9244 4.9244 11.2739 11.2739 12.1246 12.1246 12.2659 12.2659 12.2804 12.2805 k = 0.5000 0.2815 0.2143 ( 1648 PWs) bands (ev): -33.1312 -33.1312 -14.4485 -14.4485 -14.0967 -14.0967 -14.0063 -14.0063 -4.4522 -4.4522 2.9656 2.9656 4.8821 4.8821 4.9258 4.9258 11.2769 11.2769 12.1308 12.1308 12.2658 12.2658 12.2707 12.2707 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4521 -4.4521 2.9644 2.9644 4.8827 4.8827 4.9264 4.9264 11.2780 11.2780 12.1330 12.1330 12.2650 12.2651 12.2685 12.2685 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4521 -4.4521 2.9644 2.9644 4.8827 4.8827 4.9264 4.9264 11.2780 11.2780 12.1330 12.1330 12.2650 12.2650 12.2685 12.2685 k = 0.4963 0.2866 0.2161 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4485 -14.4485 -14.0967 -14.0967 -14.0063 -14.0063 -4.4522 -4.4522 2.9656 2.9656 4.8821 4.8821 4.9258 4.9258 11.2769 11.2769 12.1308 12.1308 12.2658 12.2658 12.2709 12.2709 k = 0.4926 0.2844 0.2281 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4485 -14.4485 -14.0967 -14.0967 -14.0066 -14.0066 -4.4525 -4.4525 2.9695 2.9695 4.8804 4.8804 4.9243 4.9243 11.2738 11.2738 12.1244 12.1244 12.2656 12.2656 12.2813 12.2813 k = 0.4890 0.2823 0.2401 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0967 -14.0967 -14.0069 -14.0069 -4.4531 -4.4531 2.9761 2.9761 4.8771 4.8771 4.9222 4.9222 11.2687 11.2687 12.1133 12.1133 12.2646 12.2646 12.2995 12.2995 k = 0.4853 0.2802 0.2522 ( 1645 PWs) bands (ev): -33.1311 -33.1311 -14.4483 -14.4483 -14.0967 -14.0967 -14.0075 -14.0075 -4.4538 -4.4538 2.9852 2.9852 4.8718 4.8718 4.9200 4.9200 11.2617 11.2617 12.0976 12.0976 12.2632 12.2632 12.3253 12.3253 k = 0.4816 0.2781 0.2642 ( 1644 PWs) bands (ev): -33.1310 -33.1310 -14.4482 -14.4482 -14.0967 -14.0967 -14.0081 -14.0081 -4.4548 -4.4548 2.9968 2.9968 4.8640 4.8640 4.9183 4.9183 11.2528 11.2528 12.0774 12.0774 12.2616 12.2616 12.3581 12.3581 k = 0.4779 0.2759 0.2762 ( 1640 PWs) bands (ev): -33.1309 -33.1309 -14.4480 -14.4480 -14.0966 -14.0966 -14.0089 -14.0089 -4.4560 -4.4560 3.0110 3.0110 4.8536 4.8536 4.9172 4.9172 11.2422 11.2422 12.0536 12.0536 12.2598 12.2598 12.3971 12.3971 k = 0.4743 0.2738 0.2882 ( 1639 PWs) bands (ev): -33.1309 -33.1309 -14.4479 -14.4479 -14.0966 -14.0966 -14.0099 -14.0099 -4.4573 -4.4573 3.0277 3.0277 4.8405 4.8405 4.9169 4.9169 11.2296 11.2296 12.0268 12.0268 12.2579 12.2579 12.4416 12.4416 k = 0.4706 0.2717 0.3002 ( 1635 PWs) bands (ev): -33.1308 -33.1308 -14.4477 -14.4477 -14.0965 -14.0965 -14.0109 -14.0109 -4.4589 -4.4589 3.0468 3.0468 4.8249 4.8249 4.9172 4.9172 11.2148 11.2148 11.9981 11.9981 12.2560 12.2560 12.4904 12.4904 k = 0.4669 0.2696 0.3122 ( 1635 PWs) bands (ev): -33.1307 -33.1307 -14.4475 -14.4475 -14.0964 -14.0964 -14.0121 -14.0121 -4.4606 -4.4606 3.0684 3.0684 4.8071 4.8071 4.9182 4.9182 11.1973 11.1973 11.9686 11.9686 12.2543 12.2543 12.5425 12.5425 k = 0.4632 0.2674 0.3242 ( 1636 PWs) bands (ev): -33.1306 -33.1306 -14.4473 -14.4473 -14.0964 -14.0964 -14.0134 -14.0134 -4.4626 -4.4626 3.0922 3.0922 4.7872 4.7872 4.9196 4.9196 11.1768 11.1768 11.9394 11.9394 12.2528 12.2528 12.5965 12.5965 k = 0.4596 0.2653 0.3362 ( 1636 PWs) bands (ev): -33.1305 -33.1305 -14.4471 -14.4471 -14.0963 -14.0963 -14.0149 -14.0149 -4.4646 -4.4646 3.1184 3.1184 4.7653 4.7653 4.9214 4.9214 11.1524 11.1524 11.9120 11.9120 12.2518 12.2518 12.6510 12.6510 k = 0.4559 0.2632 0.3482 ( 1632 PWs) bands (ev): -33.1304 -33.1304 -14.4468 -14.4468 -14.0961 -14.0961 -14.0163 -14.0163 -4.4668 -4.4668 3.1469 3.1469 4.7418 4.7418 4.9236 4.9236 11.1235 11.1235 11.8876 11.8876 12.2513 12.2513 12.7040 12.7040 k = 0.4522 0.2611 0.3602 ( 1630 PWs) bands (ev): -33.1302 -33.1302 -14.4466 -14.4466 -14.0960 -14.0960 -14.0179 -14.0179 -4.4692 -4.4692 3.1774 3.1774 4.7167 4.7167 4.9261 4.9261 11.0896 11.0896 11.8672 11.8672 12.2514 12.2514 12.7531 12.7531 k = 0.4485 0.2590 0.3722 ( 1630 PWs) bands (ev): -33.1301 -33.1301 -14.4464 -14.4464 -14.0958 -14.0958 -14.0196 -14.0196 -4.4717 -4.4717 3.2101 3.2101 4.6903 4.6903 4.9288 4.9288 11.0502 11.0502 11.8518 11.8518 12.2523 12.2523 12.7958 12.7958 k = 0.4449 0.2568 0.3842 ( 1637 PWs) bands (ev): -33.1300 -33.1300 -14.4463 -14.4463 -14.0957 -14.0957 -14.0214 -14.0214 -4.4743 -4.4743 3.2447 3.2447 4.6626 4.6626 4.9319 4.9319 11.0053 11.0053 11.8419 11.8419 12.2540 12.2540 12.8291 12.8291 k = 0.4412 0.2547 0.3962 ( 1637 PWs) bands (ev): -33.1298 -33.1298 -14.4461 -14.4461 -14.0955 -14.0955 -14.0231 -14.0231 -4.4770 -4.4770 3.2813 3.2813 4.6338 4.6338 4.9352 4.9352 10.9551 10.9551 11.8379 11.8379 12.2567 12.2567 12.8507 12.8507 k = 0.4375 0.2526 0.4082 ( 1629 PWs) bands (ev): -33.1297 -33.1297 -14.4458 -14.4458 -14.0953 -14.0953 -14.0249 -14.0249 -4.4798 -4.4798 3.3197 3.3197 4.6040 4.6040 4.9388 4.9388 10.9000 10.9000 11.8396 11.8396 12.2605 12.2605 12.8594 12.8594 k = 0.4338 0.2505 0.4203 ( 1635 PWs) bands (ev): -33.1296 -33.1296 -14.4457 -14.4457 -14.0951 -14.0951 -14.0268 -14.0268 -4.4827 -4.4827 3.3597 3.3597 4.5734 4.5734 4.9426 4.9426 10.8404 10.8404 11.8468 11.8468 12.2653 12.2653 12.8553 12.8553 k = 0.4301 0.2483 0.4323 ( 1631 PWs) bands (ev): -33.1294 -33.1294 -14.4456 -14.4456 -14.0948 -14.0948 -14.0286 -14.0286 -4.4857 -4.4857 3.4015 3.4015 4.5421 4.5421 4.9466 4.9466 10.7773 10.7773 11.8591 11.8591 12.2713 12.2713 12.8404 12.8404 k = 0.4265 0.2462 0.4443 ( 1631 PWs) bands (ev): -33.1293 -33.1293 -14.4454 -14.4454 -14.0945 -14.0945 -14.0304 -14.0304 -4.4887 -4.4887 3.4447 3.4447 4.5103 4.5103 4.9509 4.9509 10.7111 10.7111 11.8761 11.8761 12.2786 12.2786 12.8169 12.8169 k = 0.4228 0.2441 0.4563 ( 1633 PWs) bands (ev): -33.1291 -33.1291 -14.4454 -14.4454 -14.0942 -14.0942 -14.0323 -14.0323 -4.4918 -4.4918 3.4892 3.4892 4.4780 4.4780 4.9555 4.9555 10.6426 10.6426 11.8973 11.8973 12.2870 12.2870 12.7876 12.7876 k = 0.4191 0.2420 0.4683 ( 1633 PWs) bands (ev): -33.1290 -33.1290 -14.4453 -14.4453 -14.0939 -14.0939 -14.0340 -14.0340 -4.4950 -4.4950 3.5351 3.5351 4.4454 4.4454 4.9603 4.9603 10.5725 10.5725 11.9223 11.9223 12.2967 12.2967 12.7546 12.7546 k = 0.4154 0.2399 0.4803 ( 1633 PWs) bands (ev): -33.1289 -33.1289 -14.4452 -14.4452 -14.0935 -14.0935 -14.0358 -14.0358 -4.4981 -4.4981 3.5821 3.5821 4.4126 4.4126 4.9653 4.9653 10.5011 10.5011 11.9508 11.9508 12.3077 12.3077 12.7196 12.7196 k = 0.4118 0.2377 0.4923 ( 1637 PWs) bands (ev): -33.1287 -33.1287 -14.4452 -14.4452 -14.0932 -14.0932 -14.0375 -14.0375 -4.5014 -4.5014 3.6301 3.6301 4.3798 4.3798 4.9706 4.9706 10.4291 10.4291 11.9822 11.9822 12.3200 12.3200 12.6840 12.6840 k = 0.4081 0.2356 0.5043 ( 1634 PWs) bands (ev): -33.1286 -33.1286 -14.4452 -14.4452 -14.0929 -14.0929 -14.0390 -14.0390 -4.5046 -4.5046 3.6789 3.6789 4.3470 4.3470 4.9762 4.9762 10.3569 10.3569 12.0164 12.0164 12.3335 12.3335 12.6490 12.6490 k = 0.4044 0.2335 0.5163 ( 1634 PWs) bands (ev): -33.1285 -33.1285 -14.4452 -14.4452 -14.0925 -14.0925 -14.0405 -14.0405 -4.5079 -4.5079 3.7283 3.7283 4.3146 4.3146 4.9820 4.9820 10.2847 10.2847 12.0529 12.0529 12.3482 12.3482 12.6154 12.6154 k = 0.4007 0.2314 0.5283 ( 1636 PWs) bands (ev): -33.1284 -33.1284 -14.4453 -14.4453 -14.0922 -14.0922 -14.0419 -14.0419 -4.5113 -4.5113 3.7782 3.7782 4.2826 4.2826 4.9881 4.9881 10.2130 10.2130 12.0914 12.0914 12.3640 12.3640 12.5840 12.5840 k = 0.3971 0.2292 0.5403 ( 1636 PWs) bands (ev): -33.1283 -33.1283 -14.4453 -14.4453 -14.0918 -14.0918 -14.0432 -14.0432 -4.5147 -4.5147 3.8283 3.8283 4.2513 4.2513 4.9945 4.9945 10.1420 10.1420 12.1316 12.1316 12.3808 12.3808 12.5553 12.5553 k = 0.3934 0.2271 0.5523 ( 1640 PWs) bands (ev): -33.1282 -33.1282 -14.4454 -14.4454 -14.0915 -14.0915 -14.0443 -14.0443 -4.5181 -4.5181 3.8779 3.8779 4.2212 4.2212 5.0012 5.0012 10.0719 10.0719 12.1730 12.1730 12.3986 12.3986 12.5301 12.5301 k = 0.3897 0.2250 0.5643 ( 1640 PWs) bands (ev): -33.1281 -33.1281 -14.4454 -14.4454 -14.0912 -14.0912 -14.0453 -14.0453 -4.5216 -4.5216 3.9264 3.9264 4.1933 4.1933 5.0081 5.0081 10.0029 10.0029 12.2154 12.2154 12.4172 12.4172 12.5090 12.5090 k = 0.3860 0.2229 0.5764 ( 1642 PWs) bands (ev): -33.1280 -33.1280 -14.4455 -14.4455 -14.0910 -14.0910 -14.0461 -14.0461 -4.5252 -4.5252 3.9714 3.9714 4.1695 4.1695 5.0154 5.0154 9.9353 9.9353 12.2580 12.2580 12.4365 12.4365 12.4929 12.4929 k = 0.3824 0.2208 0.5884 ( 1644 PWs) bands (ev): -33.1279 -33.1279 -14.4456 -14.4456 -14.0907 -14.0907 -14.0468 -14.0468 -4.5288 -4.5288 4.0078 4.0078 4.1551 4.1551 5.0231 5.0231 9.8691 9.8691 12.2997 12.2997 12.4558 12.4558 12.4831 12.4831 k = 0.3787 0.2186 0.6004 ( 1638 PWs) bands (ev): -33.1279 -33.1279 -14.4456 -14.4456 -14.0904 -14.0904 -14.0473 -14.0473 -4.5325 -4.5325 4.0249 4.0249 4.1609 4.1609 5.0310 5.0310 9.8045 9.8045 12.3387 12.3387 12.4725 12.4725 12.4846 12.4846 k = 0.3750 0.2165 0.6124 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5015 k = 0.6250-0.0722 0.4082 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5363 -4.5363 4.0192 4.0192 4.1902 4.1902 5.0393 5.0393 9.7417 9.7417 12.3714 12.3714 12.4852 12.4852 12.5015 12.5015 k = 0.6188-0.0830 0.4082 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0899 -14.0899 -14.0480 -14.0480 -4.5431 -4.5431 3.9962 3.9962 4.2556 4.2556 5.0539 5.0539 9.6375 9.6375 12.4185 12.4185 12.5118 12.5118 12.5351 12.5351 k = 0.6125-0.0938 0.4082 ( 1642 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0896 -14.0896 -14.0483 -14.0483 -4.5501 -4.5501 3.9742 3.9742 4.3228 4.3228 5.0689 5.0689 9.5357 9.5357 12.4633 12.4633 12.4790 12.4790 12.5360 12.5360 k = 0.6062-0.1046 0.4082 ( 1642 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0894 -14.0894 -14.0484 -14.0484 -4.5573 -4.5573 3.9532 3.9532 4.3916 4.3916 5.0841 5.0841 9.4365 9.4365 12.3971 12.3971 12.5057 12.5057 12.5570 12.5570 k = 0.6000-0.1155 0.4082 ( 1642 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0892 -14.0892 -14.0484 -14.0484 -4.5645 -4.5645 3.9334 3.9334 4.4613 4.4613 5.0994 5.0994 9.3400 9.3400 12.3186 12.3186 12.5452 12.5453 12.5749 12.5749 k = 0.5938-0.1263 0.4082 ( 1642 PWs) bands (ev): -33.1277 -33.1277 -14.4456 -14.4456 -14.0890 -14.0890 -14.0483 -14.0483 -4.5718 -4.5718 3.9148 3.9148 4.5316 4.5316 5.1147 5.1147 9.2463 9.2463 12.2437 12.2437 12.5779 12.5779 12.5919 12.5919 k = 0.5875-0.1371 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0890 -14.0890 -14.0481 -14.0481 -4.5790 -4.5790 3.8974 3.8974 4.6020 4.6020 5.1298 5.1298 9.1557 9.1557 12.1725 12.1725 12.5875 12.5875 12.6217 12.6217 k = 0.5813-0.1479 0.4082 ( 1650 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0890 -14.0890 -14.0478 -14.0478 -4.5861 -4.5861 3.8811 3.8811 4.6720 4.6720 5.1447 5.1447 9.0683 9.0683 12.1054 12.1054 12.5800 12.5800 12.6537 12.6537 k = 0.5750-0.1588 0.4082 ( 1650 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0890 -14.0890 -14.0474 -14.0474 -4.5929 -4.5929 3.8661 3.8661 4.7411 4.7411 5.1592 5.1592 8.9845 8.9845 12.0424 12.0424 12.5551 12.5551 12.6836 12.6837 k = 0.5687-0.1696 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0890 -14.0890 -14.0469 -14.0469 -4.5995 -4.5995 3.8523 3.8523 4.8086 4.8086 5.1732 5.1732 8.9045 8.9045 11.9837 11.9837 12.5124 12.5124 12.7111 12.7111 k = 0.5625-0.1804 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0891 -14.0891 -14.0464 -14.0464 -4.6057 -4.6057 3.8396 3.8396 4.8738 4.8738 5.1866 5.1866 8.8287 8.8287 11.9295 11.9295 12.4580 12.4580 12.7360 12.7360 k = 0.5563-0.1912 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0892 -14.0892 -14.0458 -14.0458 -4.6115 -4.6115 3.8281 3.8281 4.9360 4.9360 5.1993 5.1993 8.7576 8.7576 11.8800 11.8800 12.3990 12.3990 12.7581 12.7582 k = 0.5500-0.2021 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0893 -14.0893 -14.0453 -14.0453 -4.6168 -4.6168 3.8179 3.8179 4.9945 4.9945 5.2113 5.2113 8.6917 8.6917 11.8353 11.8353 12.3407 12.3407 12.7774 12.7775 k = 0.5437-0.2129 0.4082 ( 1644 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0895 -14.0895 -14.0448 -14.0448 -4.6216 -4.6216 3.8088 3.8088 5.0483 5.0483 5.2226 5.2226 8.6315 8.6315 11.7954 11.7954 12.2859 12.2859 12.7937 12.7938 k = 0.5375-0.2237 0.4082 ( 1648 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0896 -14.0896 -14.0443 -14.0443 -4.6259 -4.6259 3.8010 3.8010 5.0964 5.0964 5.2333 5.2333 8.5775 8.5775 11.7607 11.7607 12.2365 12.2365 12.8068 12.8068 k = 0.5312-0.2345 0.4082 ( 1642 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0897 -14.0897 -14.0438 -14.0438 -4.6296 -4.6296 3.7944 3.7944 5.1378 5.1378 5.2436 5.2436 8.5305 8.5305 11.7311 11.7311 12.1935 12.1935 12.8170 12.8171 k = 0.5250-0.2454 0.4082 ( 1642 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0899 -14.0899 -14.0435 -14.0435 -4.6326 -4.6326 3.7889 3.7889 5.1713 5.1713 5.2538 5.2538 8.4909 8.4909 11.7067 11.7067 12.1575 12.1575 12.8245 12.8245 k = 0.5188-0.2562 0.4082 ( 1650 PWs) bands (ev): -33.1276 -33.1276 -14.4455 -14.4455 -14.0900 -14.0900 -14.0432 -14.0432 -4.6350 -4.6350 3.7847 3.7847 5.1959 5.1959 5.2640 5.2640 8.4594 8.4594 11.6876 11.6876 12.1292 12.1292 12.8299 12.8299 k = 0.5125-0.2670 0.4082 ( 1656 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0901 -14.0901 -14.0430 -14.0430 -4.6368 -4.6368 3.7817 3.7817 5.2118 5.2118 5.2736 5.2736 8.4365 8.4365 11.6739 11.6739 12.1087 12.1087 12.8337 12.8337 k = 0.5062-0.2778 0.4082 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6378 -4.6378 3.7799 3.7799 5.2203 5.2203 5.2806 5.2806 8.4226 8.4226 11.6657 11.6657 12.0963 12.0963 12.8359 12.8359 k = 0.5000-0.2887 0.4082 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6382 -4.6382 3.7793 3.7793 5.2229 5.2229 5.2832 5.2832 8.4179 8.4179 11.6630 11.6630 12.0922 12.0922 12.8366 12.8366 Writing output data file CaS.save init_run : 0.16s CPU 0.56s WALL ( 1 calls) electrons : 68.16s CPU 70.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 68.16s CPU 70.83s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 369 calls) cegterg : 65.14s CPU 66.40s WALL ( 812 calls) Called by sum_band: Called by *egterg: h_psi : 28.36s CPU 28.98s WALL ( 12942 calls) s_psi : 1.47s CPU 1.43s WALL ( 12942 calls) g_psi : 0.11s CPU 0.09s WALL ( 11761 calls) cdiaghg : 32.10s CPU 32.81s WALL ( 12130 calls) cegterg:over : 1.74s CPU 1.85s WALL ( 11761 calls) cegterg:upda : 1.56s CPU 1.47s WALL ( 11761 calls) cegterg:last : 0.67s CPU 0.67s WALL ( 1963 calls) cdiaghg:chol : 1.60s CPU 1.65s WALL ( 12130 calls) cdiaghg:inve : 0.45s CPU 0.49s WALL ( 12130 calls) cdiaghg:para : 2.26s CPU 2.17s WALL ( 24260 calls) Called by h_psi: h_psi:vloc : 25.11s CPU 25.79s WALL ( 12942 calls) h_psi:vnl : 3.20s CPU 3.14s WALL ( 12942 calls) add_vuspsi : 1.75s CPU 1.80s WALL ( 12942 calls) General routines calbec : 1.42s CPU 1.31s WALL ( 12942 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 23.28s CPU 23.86s WALL ( 590824 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.15s WALL ( 738 calls) Parallel routines fft_scatter : 11.40s CPU 11.79s WALL ( 590847 calls) PWSCF : 1m15.51s CPU 1m42.80s WALL This run was terminated on: 16:32:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=