Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:53:26 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: ./KH2N.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 25 7 2018 861 138 Max 47 26 8 2021 887 145 Sum 1635 931 281 72671 31525 5087 bravais-lattice index = 14 lattice parameter (alat) = 7.3775 a.u. unit-cell volume = 748.0165 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.377490 celldm(2)= 1.174693 celldm(3)= 1.594006 celldm(4)= 0.101056 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.174693 0.000000 ) a(3) = ( 0.000000 0.161084 1.585846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.851287 -0.086471 ) b(3) = ( 0.000000 0.000000 0.630578 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0000000 0.0000000 0.0121265), wk = 0.0032468 k( 3) = ( 0.0000000 0.0000000 0.0242530), wk = 0.0032468 k( 4) = ( 0.0000000 0.0000000 0.0363795), wk = 0.0032468 k( 5) = ( 0.0000000 0.0000000 0.0485060), wk = 0.0032468 k( 6) = ( 0.0000000 0.0000000 0.0606325), wk = 0.0032468 k( 7) = ( 0.0000000 0.0000000 0.0727590), wk = 0.0032468 k( 8) = ( 0.0000000 0.0000000 0.0848855), wk = 0.0032468 k( 9) = ( 0.0000000 0.0000000 0.0970120), wk = 0.0032468 k( 10) = ( 0.0000000 0.0000000 0.1091385), wk = 0.0032468 k( 11) = ( 0.0000000 0.0000000 0.1212650), wk = 0.0032468 k( 12) = ( 0.0000000 0.0000000 0.1333916), wk = 0.0032468 k( 13) = ( 0.0000000 0.0000000 0.1455181), wk = 0.0032468 k( 14) = ( 0.0000000 0.0000000 0.1576446), wk = 0.0032468 k( 15) = ( 0.0000000 0.0000000 0.1697711), wk = 0.0032468 k( 16) = ( 0.0000000 0.0000000 0.1818976), wk = 0.0032468 k( 17) = ( 0.0000000 0.0000000 0.1940241), wk = 0.0032468 k( 18) = ( 0.0000000 0.0000000 0.2061506), wk = 0.0032468 k( 19) = ( 0.0000000 0.0000000 0.2182771), wk = 0.0032468 k( 20) = ( 0.0000000 0.0000000 0.2304036), wk = 0.0032468 k( 21) = ( 0.0000000 0.0000000 0.2425301), wk = 0.0032468 k( 22) = ( 0.0000000 0.0000000 0.2546566), wk = 0.0032468 k( 23) = ( 0.0000000 0.0000000 0.2667831), wk = 0.0032468 k( 24) = ( 0.0000000 0.0000000 0.2789096), wk = 0.0032468 k( 25) = ( 0.0000000 0.0000000 0.2910361), wk = 0.0032468 k( 26) = ( 0.0000000 0.0000000 0.3031626), wk = 0.0032468 k( 27) = ( 0.0000000 0.0000000 0.3152891), wk = 0.0032468 k( 28) = ( 0.0000000 0.0000000 0.3152891), wk = 0.0032468 k( 29) = ( 0.0000000 0.0120609 0.3152891), wk = 0.0032468 k( 30) = ( 0.0000000 0.0241218 0.3152891), wk = 0.0032468 k( 31) = ( 0.0000000 0.0361826 0.3152891), wk = 0.0032468 k( 32) = ( 0.0000000 0.0482435 0.3152891), wk = 0.0032468 k( 33) = ( 0.0000000 0.0603044 0.3152891), wk = 0.0032468 k( 34) = ( 0.0000000 0.0723653 0.3152891), wk = 0.0032468 k( 35) = ( 0.0000000 0.0844262 0.3152891), wk = 0.0032468 k( 36) = ( 0.0000000 0.0964870 0.3152891), wk = 0.0032468 k( 37) = ( 0.0000000 0.1085479 0.3152891), wk = 0.0032468 k( 38) = ( 0.0000000 0.1206088 0.3152891), wk = 0.0032468 k( 39) = ( 0.0000000 0.1326697 0.3152891), wk = 0.0032468 k( 40) = ( 0.0000000 0.1447306 0.3152891), wk = 0.0032468 k( 41) = ( 0.0000000 0.1567914 0.3152891), wk = 0.0032468 k( 42) = ( 0.0000000 0.1688523 0.3152891), wk = 0.0032468 k( 43) = ( 0.0000000 0.1809132 0.3152891), wk = 0.0032468 k( 44) = ( 0.0000000 0.1929741 0.3152891), wk = 0.0032468 k( 45) = ( 0.0000000 0.2050350 0.3152891), wk = 0.0032468 k( 46) = ( 0.0000000 0.2170958 0.3152891), wk = 0.0032468 k( 47) = ( 0.0000000 0.2291567 0.3152891), wk = 0.0032468 k( 48) = ( 0.0000000 0.2412176 0.3152891), wk = 0.0032468 k( 49) = ( 0.0000000 0.2532785 0.3152891), wk = 0.0032468 k( 50) = ( 0.0000000 0.2653394 0.3152891), wk = 0.0032468 k( 51) = ( 0.0000000 0.2774002 0.3152891), wk = 0.0032468 k( 52) = ( 0.0000000 0.2894611 0.3152891), wk = 0.0032468 k( 53) = ( 0.0000000 0.3015220 0.3152891), wk = 0.0032468 k( 54) = ( 0.0000000 0.3135829 0.3152891), wk = 0.0032468 k( 55) = ( 0.0000000 0.3256438 0.3152891), wk = 0.0032468 k( 56) = ( 0.0000000 0.3377046 0.3152891), wk = 0.0032468 k( 57) = ( 0.0000000 0.3497655 0.3152891), wk = 0.0032468 k( 58) = ( 0.0000000 0.3618264 0.3152891), wk = 0.0032468 k( 59) = ( 0.0000000 0.3738873 0.3152891), wk = 0.0032468 k( 60) = ( 0.0000000 0.3859482 0.3152891), wk = 0.0032468 k( 61) = ( 0.0000000 0.3980090 0.3152891), wk = 0.0032468 k( 62) = ( 0.0000000 0.3980090 0.3152891), wk = 0.0032468 k( 63) = ( 0.0000000 0.4035359 0.3066421), wk = 0.0032468 k( 64) = ( 0.0000000 0.4090627 0.2979950), wk = 0.0032468 k( 65) = ( 0.0000000 0.4145896 0.2893480), wk = 0.0032468 k( 66) = ( 0.0000000 0.4201164 0.2807009), wk = 0.0032468 k( 67) = ( 0.0000000 0.4256433 0.2720539), wk = 0.0032468 k( 68) = ( 0.0000000 0.4256433 0.2720539), wk = 0.0032468 k( 69) = ( 0.0121951 0.4256433 0.2720539), wk = 0.0032468 k( 70) = ( 0.0243902 0.4256433 0.2720539), wk = 0.0032468 k( 71) = ( 0.0365854 0.4256433 0.2720539), wk = 0.0032468 k( 72) = ( 0.0487805 0.4256433 0.2720539), wk = 0.0032468 k( 73) = ( 0.0609756 0.4256433 0.2720539), wk = 0.0032468 k( 74) = ( 0.0731707 0.4256433 0.2720539), wk = 0.0032468 k( 75) = ( 0.0853658 0.4256433 0.2720539), wk = 0.0032468 k( 76) = ( 0.0975610 0.4256433 0.2720539), wk = 0.0032468 k( 77) = ( 0.1097561 0.4256433 0.2720539), wk = 0.0032468 k( 78) = ( 0.1219512 0.4256433 0.2720539), wk = 0.0032468 k( 79) = ( 0.1341463 0.4256433 0.2720539), wk = 0.0032468 k( 80) = ( 0.1463415 0.4256433 0.2720539), wk = 0.0032468 k( 81) = ( 0.1585366 0.4256433 0.2720539), wk = 0.0032468 k( 82) = ( 0.1707317 0.4256433 0.2720539), wk = 0.0032468 k( 83) = ( 0.1829268 0.4256433 0.2720539), wk = 0.0032468 k( 84) = ( 0.1951219 0.4256433 0.2720539), wk = 0.0032468 k( 85) = ( 0.2073171 0.4256433 0.2720539), wk = 0.0032468 k( 86) = ( 0.2195122 0.4256433 0.2720539), wk = 0.0032468 k( 87) = ( 0.2317073 0.4256433 0.2720539), wk = 0.0032468 k( 88) = ( 0.2439024 0.4256433 0.2720539), wk = 0.0032468 k( 89) = ( 0.2560976 0.4256433 0.2720539), wk = 0.0032468 k( 90) = ( 0.2682927 0.4256433 0.2720539), wk = 0.0032468 k( 91) = ( 0.2804878 0.4256433 0.2720539), wk = 0.0032468 k( 92) = ( 0.2926829 0.4256433 0.2720539), wk = 0.0032468 k( 93) = ( 0.3048781 0.4256433 0.2720539), wk = 0.0032468 k( 94) = ( 0.3170732 0.4256433 0.2720539), wk = 0.0032468 k( 95) = ( 0.3292683 0.4256433 0.2720539), wk = 0.0032468 k( 96) = ( 0.3414634 0.4256433 0.2720539), wk = 0.0032468 k( 97) = ( 0.3536585 0.4256433 0.2720539), wk = 0.0032468 k( 98) = ( 0.3658537 0.4256433 0.2720539), wk = 0.0032468 k( 99) = ( 0.3780488 0.4256433 0.2720539), wk = 0.0032468 k( 100) = ( 0.3902439 0.4256433 0.2720539), wk = 0.0032468 k( 101) = ( 0.4024390 0.4256433 0.2720539), wk = 0.0032468 k( 102) = ( 0.4146341 0.4256433 0.2720539), wk = 0.0032468 k( 103) = ( 0.4268293 0.4256433 0.2720539), wk = 0.0032468 k( 104) = ( 0.4390244 0.4256433 0.2720539), wk = 0.0032468 k( 105) = ( 0.4512195 0.4256433 0.2720539), wk = 0.0032468 k( 106) = ( 0.4634146 0.4256433 0.2720539), wk = 0.0032468 k( 107) = ( 0.4756098 0.4256433 0.2720539), wk = 0.0032468 k( 108) = ( 0.4878049 0.4256433 0.2720539), wk = 0.0032468 k( 109) = ( 0.5000000 0.4256433 0.2720539), wk = 0.0032468 k( 110) = ( 0.5000000 0.4256433 0.2720539), wk = 0.0032468 k( 111) = ( 0.5000000 0.4311701 0.2634068), wk = 0.0032468 k( 112) = ( 0.5000000 0.4366970 0.2547598), wk = 0.0032468 k( 113) = ( 0.5000000 0.4422238 0.2461127), wk = 0.0032468 k( 114) = ( 0.5000000 0.4477506 0.2374657), wk = 0.0032468 k( 115) = ( 0.5000000 0.4532775 0.2288186), wk = 0.0032468 k( 116) = ( 0.5000000 0.4532775 0.2288186), wk = 0.0032468 k( 117) = ( 0.5000000 0.4520760 0.2169902), wk = 0.0032468 k( 118) = ( 0.5000000 0.4508745 0.2051617), wk = 0.0032468 k( 119) = ( 0.5000000 0.4496730 0.1933333), wk = 0.0032468 k( 120) = ( 0.5000000 0.4484715 0.1815049), wk = 0.0032468 k( 121) = ( 0.5000000 0.4472700 0.1696765), wk = 0.0032468 k( 122) = ( 0.5000000 0.4460686 0.1578480), wk = 0.0032468 k( 123) = ( 0.5000000 0.4448671 0.1460196), wk = 0.0032468 k( 124) = ( 0.5000000 0.4436656 0.1341912), wk = 0.0032468 k( 125) = ( 0.5000000 0.4424641 0.1223627), wk = 0.0032468 k( 126) = ( 0.5000000 0.4412626 0.1105343), wk = 0.0032468 k( 127) = ( 0.5000000 0.4400611 0.0987059), wk = 0.0032468 k( 128) = ( 0.5000000 0.4388596 0.0868775), wk = 0.0032468 k( 129) = ( 0.5000000 0.4376581 0.0750490), wk = 0.0032468 k( 130) = ( 0.5000000 0.4364567 0.0632206), wk = 0.0032468 k( 131) = ( 0.5000000 0.4352552 0.0513922), wk = 0.0032468 k( 132) = ( 0.5000000 0.4340537 0.0395637), wk = 0.0032468 k( 133) = ( 0.5000000 0.4328522 0.0277353), wk = 0.0032468 k( 134) = ( 0.5000000 0.4316507 0.0159069), wk = 0.0032468 k( 135) = ( 0.5000000 0.4304492 0.0040785), wk = 0.0032468 k( 136) = ( 0.5000000 0.4292477 -0.0077500), wk = 0.0032468 k( 137) = ( 0.5000000 0.4280462 -0.0195784), wk = 0.0032468 k( 138) = ( 0.5000000 0.4268448 -0.0314068), wk = 0.0032468 k( 139) = ( 0.5000000 0.4256433 -0.0432353), wk = 0.0032468 k( 140) = ( 0.5000000 0.4256433 -0.0432353), wk = 0.0032468 k( 141) = ( 0.4878049 0.4256433 -0.0432353), wk = 0.0032468 k( 142) = ( 0.4756098 0.4256433 -0.0432353), wk = 0.0032468 k( 143) = ( 0.4634146 0.4256433 -0.0432353), wk = 0.0032468 k( 144) = ( 0.4512195 0.4256433 -0.0432353), wk = 0.0032468 k( 145) = ( 0.4390244 0.4256433 -0.0432353), wk = 0.0032468 k( 146) = ( 0.4268293 0.4256433 -0.0432353), wk = 0.0032468 k( 147) = ( 0.4146341 0.4256433 -0.0432353), wk = 0.0032468 k( 148) = ( 0.4024390 0.4256433 -0.0432353), wk = 0.0032468 k( 149) = ( 0.3902439 0.4256433 -0.0432353), wk = 0.0032468 k( 150) = ( 0.3780488 0.4256433 -0.0432353), wk = 0.0032468 k( 151) = ( 0.3658537 0.4256433 -0.0432353), wk = 0.0032468 k( 152) = ( 0.3536585 0.4256433 -0.0432353), wk = 0.0032468 k( 153) = ( 0.3414634 0.4256433 -0.0432353), wk = 0.0032468 k( 154) = ( 0.3292683 0.4256433 -0.0432353), wk = 0.0032468 k( 155) = ( 0.3170732 0.4256433 -0.0432353), wk = 0.0032468 k( 156) = ( 0.3048781 0.4256433 -0.0432353), wk = 0.0032468 k( 157) = ( 0.2926829 0.4256433 -0.0432353), wk = 0.0032468 k( 158) = ( 0.2804878 0.4256433 -0.0432353), wk = 0.0032468 k( 159) = ( 0.2682927 0.4256433 -0.0432353), wk = 0.0032468 k( 160) = ( 0.2560976 0.4256433 -0.0432353), wk = 0.0032468 k( 161) = ( 0.2439024 0.4256433 -0.0432353), wk = 0.0032468 k( 162) = ( 0.2317073 0.4256433 -0.0432353), wk = 0.0032468 k( 163) = ( 0.2195122 0.4256433 -0.0432353), wk = 0.0032468 k( 164) = ( 0.2073171 0.4256433 -0.0432353), wk = 0.0032468 k( 165) = ( 0.1951219 0.4256433 -0.0432353), wk = 0.0032468 k( 166) = ( 0.1829268 0.4256433 -0.0432353), wk = 0.0032468 k( 167) = ( 0.1707317 0.4256433 -0.0432353), wk = 0.0032468 k( 168) = ( 0.1585366 0.4256433 -0.0432353), wk = 0.0032468 k( 169) = ( 0.1463415 0.4256433 -0.0432353), wk = 0.0032468 k( 170) = ( 0.1341463 0.4256433 -0.0432353), wk = 0.0032468 k( 171) = ( 0.1219512 0.4256433 -0.0432353), wk = 0.0032468 k( 172) = ( 0.1097561 0.4256433 -0.0432353), wk = 0.0032468 k( 173) = ( 0.0975610 0.4256433 -0.0432353), wk = 0.0032468 k( 174) = ( 0.0853658 0.4256433 -0.0432353), wk = 0.0032468 k( 175) = ( 0.0731707 0.4256433 -0.0432353), wk = 0.0032468 k( 176) = ( 0.0609756 0.4256433 -0.0432353), wk = 0.0032468 k( 177) = ( 0.0487805 0.4256433 -0.0432353), wk = 0.0032468 k( 178) = ( 0.0365854 0.4256433 -0.0432353), wk = 0.0032468 k( 179) = ( 0.0243902 0.4256433 -0.0432353), wk = 0.0032468 k( 180) = ( 0.0121951 0.4256433 -0.0432353), wk = 0.0032468 k( 181) = ( 0.0000000 0.4256433 -0.0432353), wk = 0.0032468 k( 182) = ( 0.0000000 0.4256433 -0.0432353), wk = 0.0032468 k( 183) = ( 0.0000000 0.4268448 -0.0314068), wk = 0.0032468 k( 184) = ( 0.0000000 0.4280462 -0.0195784), wk = 0.0032468 k( 185) = ( 0.0000000 0.4292477 -0.0077500), wk = 0.0032468 k( 186) = ( 0.0000000 0.4304492 0.0040785), wk = 0.0032468 k( 187) = ( 0.0000000 0.4316507 0.0159069), wk = 0.0032468 k( 188) = ( 0.0000000 0.4328522 0.0277353), wk = 0.0032468 k( 189) = ( 0.0000000 0.4340537 0.0395637), wk = 0.0032468 k( 190) = ( 0.0000000 0.4352552 0.0513922), wk = 0.0032468 k( 191) = ( 0.0000000 0.4364567 0.0632206), wk = 0.0032468 k( 192) = ( 0.0000000 0.4376581 0.0750490), wk = 0.0032468 k( 193) = ( 0.0000000 0.4388596 0.0868775), wk = 0.0032468 k( 194) = ( 0.0000000 0.4400611 0.0987059), wk = 0.0032468 k( 195) = ( 0.0000000 0.4412626 0.1105343), wk = 0.0032468 k( 196) = ( 0.0000000 0.4424641 0.1223627), wk = 0.0032468 k( 197) = ( 0.0000000 0.4436656 0.1341912), wk = 0.0032468 k( 198) = ( 0.0000000 0.4448671 0.1460196), wk = 0.0032468 k( 199) = ( 0.0000000 0.4460686 0.1578480), wk = 0.0032468 k( 200) = ( 0.0000000 0.4472700 0.1696765), wk = 0.0032468 k( 201) = ( 0.0000000 0.4484715 0.1815049), wk = 0.0032468 k( 202) = ( 0.0000000 0.4496730 0.1933333), wk = 0.0032468 k( 203) = ( 0.0000000 0.4508745 0.2051617), wk = 0.0032468 k( 204) = ( 0.0000000 0.4520760 0.2169902), wk = 0.0032468 k( 205) = ( 0.0000000 0.4532775 0.2288186), wk = 0.0032468 k( 206) = ( 0.5000000 0.3980090 0.3152891), wk = 0.0032468 k( 207) = ( 0.5000000 0.3859482 0.3152891), wk = 0.0032468 k( 208) = ( 0.5000000 0.3738873 0.3152891), wk = 0.0032468 k( 209) = ( 0.5000000 0.3618264 0.3152891), wk = 0.0032468 k( 210) = ( 0.5000000 0.3497655 0.3152891), wk = 0.0032468 k( 211) = ( 0.5000000 0.3377046 0.3152891), wk = 0.0032468 k( 212) = ( 0.5000000 0.3256438 0.3152891), wk = 0.0032468 k( 213) = ( 0.5000000 0.3135829 0.3152891), wk = 0.0032468 k( 214) = ( 0.5000000 0.3015220 0.3152891), wk = 0.0032468 k( 215) = ( 0.5000000 0.2894611 0.3152891), wk = 0.0032468 k( 216) = ( 0.5000000 0.2774002 0.3152891), wk = 0.0032468 k( 217) = ( 0.5000000 0.2653394 0.3152891), wk = 0.0032468 k( 218) = ( 0.5000000 0.2532785 0.3152891), wk = 0.0032468 k( 219) = ( 0.5000000 0.2412176 0.3152891), wk = 0.0032468 k( 220) = ( 0.5000000 0.2291567 0.3152891), wk = 0.0032468 k( 221) = ( 0.5000000 0.2170958 0.3152891), wk = 0.0032468 k( 222) = ( 0.5000000 0.2050350 0.3152891), wk = 0.0032468 k( 223) = ( 0.5000000 0.1929741 0.3152891), wk = 0.0032468 k( 224) = ( 0.5000000 0.1809132 0.3152891), wk = 0.0032468 k( 225) = ( 0.5000000 0.1688523 0.3152891), wk = 0.0032468 k( 226) = ( 0.5000000 0.1567914 0.3152891), wk = 0.0032468 k( 227) = ( 0.5000000 0.1447306 0.3152891), wk = 0.0032468 k( 228) = ( 0.5000000 0.1326697 0.3152891), wk = 0.0032468 k( 229) = ( 0.5000000 0.1206088 0.3152891), wk = 0.0032468 k( 230) = ( 0.5000000 0.1085479 0.3152891), wk = 0.0032468 k( 231) = ( 0.5000000 0.0964870 0.3152891), wk = 0.0032468 k( 232) = ( 0.5000000 0.0844262 0.3152891), wk = 0.0032468 k( 233) = ( 0.5000000 0.0723653 0.3152891), wk = 0.0032468 k( 234) = ( 0.5000000 0.0603044 0.3152891), wk = 0.0032468 k( 235) = ( 0.5000000 0.0482435 0.3152891), wk = 0.0032468 k( 236) = ( 0.5000000 0.0361826 0.3152891), wk = 0.0032468 k( 237) = ( 0.5000000 0.0241218 0.3152891), wk = 0.0032468 k( 238) = ( 0.5000000 0.0120609 0.3152891), wk = 0.0032468 k( 239) = ( 0.5000000 -0.0000000 0.3152891), wk = 0.0032468 k( 240) = ( 0.5000000 -0.0000000 0.3152891), wk = 0.0032468 k( 241) = ( 0.5000000 -0.0000000 0.3031626), wk = 0.0032468 k( 242) = ( 0.5000000 -0.0000000 0.2910361), wk = 0.0032468 k( 243) = ( 0.5000000 -0.0000000 0.2789096), wk = 0.0032468 k( 244) = ( 0.5000000 -0.0000000 0.2667831), wk = 0.0032468 k( 245) = ( 0.5000000 -0.0000000 0.2546566), wk = 0.0032468 k( 246) = ( 0.5000000 -0.0000000 0.2425301), wk = 0.0032468 k( 247) = ( 0.5000000 -0.0000000 0.2304036), wk = 0.0032468 k( 248) = ( 0.5000000 -0.0000000 0.2182771), wk = 0.0032468 k( 249) = ( 0.5000000 -0.0000000 0.2061506), wk = 0.0032468 k( 250) = ( 0.5000000 -0.0000000 0.1940241), wk = 0.0032468 k( 251) = ( 0.5000000 -0.0000000 0.1818976), wk = 0.0032468 k( 252) = ( 0.5000000 -0.0000000 0.1697711), wk = 0.0032468 k( 253) = ( 0.5000000 -0.0000000 0.1576446), wk = 0.0032468 k( 254) = ( 0.5000000 -0.0000000 0.1455181), wk = 0.0032468 k( 255) = ( 0.5000000 -0.0000000 0.1333916), wk = 0.0032468 k( 256) = ( 0.5000000 -0.0000000 0.1212650), wk = 0.0032468 k( 257) = ( 0.5000000 -0.0000000 0.1091385), wk = 0.0032468 k( 258) = ( 0.5000000 -0.0000000 0.0970120), wk = 0.0032468 k( 259) = ( 0.5000000 -0.0000000 0.0848855), wk = 0.0032468 k( 260) = ( 0.5000000 -0.0000000 0.0727590), wk = 0.0032468 k( 261) = ( 0.5000000 -0.0000000 0.0606325), wk = 0.0032468 k( 262) = ( 0.5000000 -0.0000000 0.0485060), wk = 0.0032468 k( 263) = ( 0.5000000 -0.0000000 0.0363795), wk = 0.0032468 k( 264) = ( 0.5000000 -0.0000000 0.0242530), wk = 0.0032468 k( 265) = ( 0.5000000 -0.0000000 0.0121265), wk = 0.0032468 k( 266) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0032468 k( 267) = ( 0.0000000 0.0000000 0.3152891), wk = 0.0032468 k( 268) = ( 0.0121951 -0.0000000 0.3152891), wk = 0.0032468 k( 269) = ( 0.0243902 -0.0000000 0.3152891), wk = 0.0032468 k( 270) = ( 0.0365854 -0.0000000 0.3152891), wk = 0.0032468 k( 271) = ( 0.0487805 -0.0000000 0.3152891), wk = 0.0032468 k( 272) = ( 0.0609756 -0.0000000 0.3152891), wk = 0.0032468 k( 273) = ( 0.0731707 -0.0000000 0.3152891), wk = 0.0032468 k( 274) = ( 0.0853658 -0.0000000 0.3152891), wk = 0.0032468 k( 275) = ( 0.0975610 -0.0000000 0.3152891), wk = 0.0032468 k( 276) = ( 0.1097561 -0.0000000 0.3152891), wk = 0.0032468 k( 277) = ( 0.1219512 -0.0000000 0.3152891), wk = 0.0032468 k( 278) = ( 0.1341463 -0.0000000 0.3152891), wk = 0.0032468 k( 279) = ( 0.1463415 -0.0000000 0.3152891), wk = 0.0032468 k( 280) = ( 0.1585366 -0.0000000 0.3152891), wk = 0.0032468 k( 281) = ( 0.1707317 -0.0000000 0.3152891), wk = 0.0032468 k( 282) = ( 0.1829268 -0.0000000 0.3152891), wk = 0.0032468 k( 283) = ( 0.1951219 -0.0000000 0.3152891), wk = 0.0032468 k( 284) = ( 0.2073171 -0.0000000 0.3152891), wk = 0.0032468 k( 285) = ( 0.2195122 -0.0000000 0.3152891), wk = 0.0032468 k( 286) = ( 0.2317073 -0.0000000 0.3152891), wk = 0.0032468 k( 287) = ( 0.2439024 -0.0000000 0.3152891), wk = 0.0032468 k( 288) = ( 0.2560976 -0.0000000 0.3152891), wk = 0.0032468 k( 289) = ( 0.2682927 -0.0000000 0.3152891), wk = 0.0032468 k( 290) = ( 0.2804878 -0.0000000 0.3152891), wk = 0.0032468 k( 291) = ( 0.2926829 -0.0000000 0.3152891), wk = 0.0032468 k( 292) = ( 0.3048781 -0.0000000 0.3152891), wk = 0.0032468 k( 293) = ( 0.3170732 -0.0000000 0.3152891), wk = 0.0032468 k( 294) = ( 0.3292683 -0.0000000 0.3152891), wk = 0.0032468 k( 295) = ( 0.3414634 -0.0000000 0.3152891), wk = 0.0032468 k( 296) = ( 0.3536585 -0.0000000 0.3152891), wk = 0.0032468 k( 297) = ( 0.3658537 -0.0000000 0.3152891), wk = 0.0032468 k( 298) = ( 0.3780488 -0.0000000 0.3152891), wk = 0.0032468 k( 299) = ( 0.3902439 -0.0000000 0.3152891), wk = 0.0032468 k( 300) = ( 0.4024390 -0.0000000 0.3152891), wk = 0.0032468 k( 301) = ( 0.4146341 -0.0000000 0.3152891), wk = 0.0032468 k( 302) = ( 0.4268293 -0.0000000 0.3152891), wk = 0.0032468 k( 303) = ( 0.4390244 -0.0000000 0.3152891), wk = 0.0032468 k( 304) = ( 0.4512195 -0.0000000 0.3152891), wk = 0.0032468 k( 305) = ( 0.4634146 -0.0000000 0.3152891), wk = 0.0032468 k( 306) = ( 0.4756098 -0.0000000 0.3152891), wk = 0.0032468 k( 307) = ( 0.4878049 -0.0000000 0.3152891), wk = 0.0032468 k( 308) = ( 0.5000000 -0.0000000 0.3152891), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0032468 k( 3) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0032468 k( 4) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0032468 k( 5) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0032468 k( 6) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0032468 k( 7) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0032468 k( 8) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0032468 k( 9) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0032468 k( 10) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0032468 k( 11) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0032468 k( 12) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0032468 k( 13) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0032468 k( 14) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032468 k( 15) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0032468 k( 16) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0032468 k( 17) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0032468 k( 18) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0032468 k( 19) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0032468 k( 20) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0032468 k( 21) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0032468 k( 22) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0032468 k( 23) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0032468 k( 24) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0032468 k( 25) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0032468 k( 26) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0032468 k( 27) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 28) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 29) = ( 0.0000000 0.0141678 0.5019428), wk = 0.0032468 k( 30) = ( 0.0000000 0.0283357 0.5038856), wk = 0.0032468 k( 31) = ( 0.0000000 0.0425035 0.5058285), wk = 0.0032468 k( 32) = ( 0.0000000 0.0566713 0.5077713), wk = 0.0032468 k( 33) = ( 0.0000000 0.0708391 0.5097141), wk = 0.0032468 k( 34) = ( 0.0000000 0.0850070 0.5116569), wk = 0.0032468 k( 35) = ( 0.0000000 0.0991748 0.5135997), wk = 0.0032468 k( 36) = ( 0.0000000 0.1133426 0.5155426), wk = 0.0032468 k( 37) = ( 0.0000000 0.1275104 0.5174854), wk = 0.0032468 k( 38) = ( 0.0000000 0.1416783 0.5194282), wk = 0.0032468 k( 39) = ( 0.0000000 0.1558461 0.5213710), wk = 0.0032468 k( 40) = ( 0.0000000 0.1700139 0.5233138), wk = 0.0032468 k( 41) = ( 0.0000000 0.1841818 0.5252566), wk = 0.0032468 k( 42) = ( 0.0000000 0.1983496 0.5271995), wk = 0.0032468 k( 43) = ( 0.0000000 0.2125174 0.5291423), wk = 0.0032468 k( 44) = ( 0.0000000 0.2266852 0.5310851), wk = 0.0032468 k( 45) = ( 0.0000000 0.2408531 0.5330279), wk = 0.0032468 k( 46) = ( 0.0000000 0.2550209 0.5349707), wk = 0.0032468 k( 47) = ( 0.0000000 0.2691887 0.5369136), wk = 0.0032468 k( 48) = ( 0.0000000 0.2833565 0.5388564), wk = 0.0032468 k( 49) = ( 0.0000000 0.2975244 0.5407992), wk = 0.0032468 k( 50) = ( 0.0000000 0.3116922 0.5427420), wk = 0.0032468 k( 51) = ( 0.0000000 0.3258600 0.5446848), wk = 0.0032468 k( 52) = ( 0.0000000 0.3400278 0.5466277), wk = 0.0032468 k( 53) = ( 0.0000000 0.3541957 0.5485705), wk = 0.0032468 k( 54) = ( 0.0000000 0.3683635 0.5505133), wk = 0.0032468 k( 55) = ( 0.0000000 0.3825313 0.5524561), wk = 0.0032468 k( 56) = ( 0.0000000 0.3966992 0.5543989), wk = 0.0032468 k( 57) = ( 0.0000000 0.4108670 0.5563417), wk = 0.0032468 k( 58) = ( 0.0000000 0.4250348 0.5582846), wk = 0.0032468 k( 59) = ( 0.0000000 0.4392026 0.5602274), wk = 0.0032468 k( 60) = ( 0.0000000 0.4533704 0.5621702), wk = 0.0032468 k( 61) = ( 0.0000000 0.4675383 0.5641130), wk = 0.0032468 k( 62) = ( 0.0000000 0.4675383 0.5641130), wk = 0.0032468 k( 63) = ( 0.0000000 0.4740306 0.5512904), wk = 0.0032468 k( 64) = ( 0.0000000 0.4805230 0.5384678), wk = 0.0032468 k( 65) = ( 0.0000000 0.4870153 0.5256452), wk = 0.0032468 k( 66) = ( 0.0000000 0.4935077 0.5128226), wk = 0.0032468 k( 67) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032468 k( 68) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032468 k( 69) = ( 0.0121951 0.5000000 0.5000000), wk = 0.0032468 k( 70) = ( 0.0243902 0.5000000 0.5000000), wk = 0.0032468 k( 71) = ( 0.0365854 0.5000000 0.5000000), wk = 0.0032468 k( 72) = ( 0.0487805 0.5000000 0.5000000), wk = 0.0032468 k( 73) = ( 0.0609756 0.5000000 0.5000000), wk = 0.0032468 k( 74) = ( 0.0731707 0.5000000 0.5000000), wk = 0.0032468 k( 75) = ( 0.0853658 0.5000000 0.5000000), wk = 0.0032468 k( 76) = ( 0.0975610 0.5000000 0.5000000), wk = 0.0032468 k( 77) = ( 0.1097561 0.5000000 0.5000000), wk = 0.0032468 k( 78) = ( 0.1219512 0.5000000 0.5000000), wk = 0.0032468 k( 79) = ( 0.1341463 0.5000000 0.5000000), wk = 0.0032468 k( 80) = ( 0.1463415 0.5000000 0.5000000), wk = 0.0032468 k( 81) = ( 0.1585366 0.5000000 0.5000000), wk = 0.0032468 k( 82) = ( 0.1707317 0.5000000 0.5000000), wk = 0.0032468 k( 83) = ( 0.1829268 0.5000000 0.5000000), wk = 0.0032468 k( 84) = ( 0.1951219 0.5000000 0.5000000), wk = 0.0032468 k( 85) = ( 0.2073171 0.5000000 0.5000000), wk = 0.0032468 k( 86) = ( 0.2195122 0.5000000 0.5000000), wk = 0.0032468 k( 87) = ( 0.2317073 0.5000000 0.5000000), wk = 0.0032468 k( 88) = ( 0.2439024 0.5000000 0.5000000), wk = 0.0032468 k( 89) = ( 0.2560976 0.5000000 0.5000000), wk = 0.0032468 k( 90) = ( 0.2682927 0.5000000 0.5000000), wk = 0.0032468 k( 91) = ( 0.2804878 0.5000000 0.5000000), wk = 0.0032468 k( 92) = ( 0.2926829 0.5000000 0.5000000), wk = 0.0032468 k( 93) = ( 0.3048781 0.5000000 0.5000000), wk = 0.0032468 k( 94) = ( 0.3170732 0.5000000 0.5000000), wk = 0.0032468 k( 95) = ( 0.3292683 0.5000000 0.5000000), wk = 0.0032468 k( 96) = ( 0.3414634 0.5000000 0.5000000), wk = 0.0032468 k( 97) = ( 0.3536585 0.5000000 0.5000000), wk = 0.0032468 k( 98) = ( 0.3658537 0.5000000 0.5000000), wk = 0.0032468 k( 99) = ( 0.3780488 0.5000000 0.5000000), wk = 0.0032468 k( 100) = ( 0.3902439 0.5000000 0.5000000), wk = 0.0032468 k( 101) = ( 0.4024390 0.5000000 0.5000000), wk = 0.0032468 k( 102) = ( 0.4146341 0.5000000 0.5000000), wk = 0.0032468 k( 103) = ( 0.4268293 0.5000000 0.5000000), wk = 0.0032468 k( 104) = ( 0.4390244 0.5000000 0.5000000), wk = 0.0032468 k( 105) = ( 0.4512195 0.5000000 0.5000000), wk = 0.0032468 k( 106) = ( 0.4634146 0.5000000 0.5000000), wk = 0.0032468 k( 107) = ( 0.4756098 0.5000000 0.5000000), wk = 0.0032468 k( 108) = ( 0.4878049 0.5000000 0.5000000), wk = 0.0032468 k( 109) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 110) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 111) = ( 0.5000000 0.5064923 0.4871774), wk = 0.0032468 k( 112) = ( 0.5000000 0.5129847 0.4743548), wk = 0.0032468 k( 113) = ( 0.5000000 0.5194770 0.4615322), wk = 0.0032468 k( 114) = ( 0.5000000 0.5259694 0.4487096), wk = 0.0032468 k( 115) = ( 0.5000000 0.5324617 0.4358870), wk = 0.0032468 k( 116) = ( 0.5000000 0.5324617 0.4358870), wk = 0.0032468 k( 117) = ( 0.5000000 0.5310503 0.4169354), wk = 0.0032468 k( 118) = ( 0.5000000 0.5296390 0.3979838), wk = 0.0032468 k( 119) = ( 0.5000000 0.5282276 0.3790322), wk = 0.0032468 k( 120) = ( 0.5000000 0.5268162 0.3600805), wk = 0.0032468 k( 121) = ( 0.5000000 0.5254048 0.3411289), wk = 0.0032468 k( 122) = ( 0.5000000 0.5239934 0.3221773), wk = 0.0032468 k( 123) = ( 0.5000000 0.5225821 0.3032257), wk = 0.0032468 k( 124) = ( 0.5000000 0.5211707 0.2842741), wk = 0.0032468 k( 125) = ( 0.5000000 0.5197593 0.2653225), wk = 0.0032468 k( 126) = ( 0.5000000 0.5183479 0.2463709), wk = 0.0032468 k( 127) = ( 0.5000000 0.5169366 0.2274193), wk = 0.0032468 k( 128) = ( 0.5000000 0.5155252 0.2084677), wk = 0.0032468 k( 129) = ( 0.5000000 0.5141138 0.1895161), wk = 0.0032468 k( 130) = ( 0.5000000 0.5127024 0.1705645), wk = 0.0032468 k( 131) = ( 0.5000000 0.5112910 0.1516129), wk = 0.0032468 k( 132) = ( 0.5000000 0.5098797 0.1326613), wk = 0.0032468 k( 133) = ( 0.5000000 0.5084683 0.1137096), wk = 0.0032468 k( 134) = ( 0.5000000 0.5070569 0.0947580), wk = 0.0032468 k( 135) = ( 0.5000000 0.5056455 0.0758064), wk = 0.0032468 k( 136) = ( 0.5000000 0.5042341 0.0568548), wk = 0.0032468 k( 137) = ( 0.5000000 0.5028228 0.0379032), wk = 0.0032468 k( 138) = ( 0.5000000 0.5014114 0.0189516), wk = 0.0032468 k( 139) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032468 k( 140) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032468 k( 141) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0032468 k( 142) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0032468 k( 143) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0032468 k( 144) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0032468 k( 145) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0032468 k( 146) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0032468 k( 147) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0032468 k( 148) = ( 0.4024390 0.5000000 0.0000000), wk = 0.0032468 k( 149) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0032468 k( 150) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0032468 k( 151) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0032468 k( 152) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0032468 k( 153) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0032468 k( 154) = ( 0.3292683 0.5000000 0.0000000), wk = 0.0032468 k( 155) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0032468 k( 156) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0032468 k( 157) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0032468 k( 158) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0032468 k( 159) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0032468 k( 160) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0032468 k( 161) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0032468 k( 162) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0032468 k( 163) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0032468 k( 164) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0032468 k( 165) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0032468 k( 166) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0032468 k( 167) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0032468 k( 168) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0032468 k( 169) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0032468 k( 170) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0032468 k( 171) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0032468 k( 172) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0032468 k( 173) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0032468 k( 174) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0032468 k( 175) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0032468 k( 176) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0032468 k( 177) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0032468 k( 178) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0032468 k( 179) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0032468 k( 180) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0032468 k( 181) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032468 k( 182) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032468 k( 183) = ( 0.0000000 0.5014114 0.0189516), wk = 0.0032468 k( 184) = ( 0.0000000 0.5028228 0.0379032), wk = 0.0032468 k( 185) = ( 0.0000000 0.5042341 0.0568548), wk = 0.0032468 k( 186) = ( 0.0000000 0.5056455 0.0758064), wk = 0.0032468 k( 187) = ( 0.0000000 0.5070569 0.0947580), wk = 0.0032468 k( 188) = ( 0.0000000 0.5084683 0.1137096), wk = 0.0032468 k( 189) = ( 0.0000000 0.5098797 0.1326613), wk = 0.0032468 k( 190) = ( 0.0000000 0.5112910 0.1516129), wk = 0.0032468 k( 191) = ( 0.0000000 0.5127024 0.1705645), wk = 0.0032468 k( 192) = ( 0.0000000 0.5141138 0.1895161), wk = 0.0032468 k( 193) = ( 0.0000000 0.5155252 0.2084677), wk = 0.0032468 k( 194) = ( 0.0000000 0.5169366 0.2274193), wk = 0.0032468 k( 195) = ( 0.0000000 0.5183479 0.2463709), wk = 0.0032468 k( 196) = ( 0.0000000 0.5197593 0.2653225), wk = 0.0032468 k( 197) = ( 0.0000000 0.5211707 0.2842741), wk = 0.0032468 k( 198) = ( 0.0000000 0.5225821 0.3032257), wk = 0.0032468 k( 199) = ( 0.0000000 0.5239934 0.3221773), wk = 0.0032468 k( 200) = ( 0.0000000 0.5254048 0.3411289), wk = 0.0032468 k( 201) = ( 0.0000000 0.5268162 0.3600805), wk = 0.0032468 k( 202) = ( 0.0000000 0.5282276 0.3790322), wk = 0.0032468 k( 203) = ( 0.0000000 0.5296390 0.3979838), wk = 0.0032468 k( 204) = ( 0.0000000 0.5310503 0.4169354), wk = 0.0032468 k( 205) = ( 0.0000000 0.5324617 0.4358870), wk = 0.0032468 k( 206) = ( 0.5000000 0.4675383 0.5641130), wk = 0.0032468 k( 207) = ( 0.5000000 0.4533704 0.5621702), wk = 0.0032468 k( 208) = ( 0.5000000 0.4392026 0.5602274), wk = 0.0032468 k( 209) = ( 0.5000000 0.4250348 0.5582846), wk = 0.0032468 k( 210) = ( 0.5000000 0.4108670 0.5563417), wk = 0.0032468 k( 211) = ( 0.5000000 0.3966992 0.5543989), wk = 0.0032468 k( 212) = ( 0.5000000 0.3825313 0.5524561), wk = 0.0032468 k( 213) = ( 0.5000000 0.3683635 0.5505133), wk = 0.0032468 k( 214) = ( 0.5000000 0.3541957 0.5485705), wk = 0.0032468 k( 215) = ( 0.5000000 0.3400278 0.5466277), wk = 0.0032468 k( 216) = ( 0.5000000 0.3258600 0.5446848), wk = 0.0032468 k( 217) = ( 0.5000000 0.3116922 0.5427420), wk = 0.0032468 k( 218) = ( 0.5000000 0.2975244 0.5407992), wk = 0.0032468 k( 219) = ( 0.5000000 0.2833565 0.5388564), wk = 0.0032468 k( 220) = ( 0.5000000 0.2691887 0.5369136), wk = 0.0032468 k( 221) = ( 0.5000000 0.2550209 0.5349707), wk = 0.0032468 k( 222) = ( 0.5000000 0.2408531 0.5330279), wk = 0.0032468 k( 223) = ( 0.5000000 0.2266852 0.5310851), wk = 0.0032468 k( 224) = ( 0.5000000 0.2125174 0.5291423), wk = 0.0032468 k( 225) = ( 0.5000000 0.1983496 0.5271995), wk = 0.0032468 k( 226) = ( 0.5000000 0.1841818 0.5252566), wk = 0.0032468 k( 227) = ( 0.5000000 0.1700139 0.5233138), wk = 0.0032468 k( 228) = ( 0.5000000 0.1558461 0.5213710), wk = 0.0032468 k( 229) = ( 0.5000000 0.1416783 0.5194282), wk = 0.0032468 k( 230) = ( 0.5000000 0.1275104 0.5174854), wk = 0.0032468 k( 231) = ( 0.5000000 0.1133426 0.5155426), wk = 0.0032468 k( 232) = ( 0.5000000 0.0991748 0.5135997), wk = 0.0032468 k( 233) = ( 0.5000000 0.0850070 0.5116569), wk = 0.0032468 k( 234) = ( 0.5000000 0.0708391 0.5097141), wk = 0.0032468 k( 235) = ( 0.5000000 0.0566713 0.5077713), wk = 0.0032468 k( 236) = ( 0.5000000 0.0425035 0.5058285), wk = 0.0032468 k( 237) = ( 0.5000000 0.0283357 0.5038856), wk = 0.0032468 k( 238) = ( 0.5000000 0.0141678 0.5019428), wk = 0.0032468 k( 239) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 240) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 241) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0032468 k( 242) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0032468 k( 243) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0032468 k( 244) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0032468 k( 245) = ( 0.5000000 0.0000000 0.4038461), wk = 0.0032468 k( 246) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0032468 k( 247) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0032468 k( 248) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0032468 k( 249) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0032468 k( 250) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0032468 k( 251) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0032468 k( 252) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0032468 k( 253) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0032468 k( 254) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0032468 k( 255) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0032468 k( 256) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0032468 k( 257) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0032468 k( 258) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0032468 k( 259) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0032468 k( 260) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0032468 k( 261) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0032468 k( 262) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0032468 k( 263) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0032468 k( 264) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0032468 k( 265) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0032468 k( 266) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032468 k( 267) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 268) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0032468 k( 269) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0032468 k( 270) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0032468 k( 271) = ( 0.0487805 -0.0000000 0.5000000), wk = 0.0032468 k( 272) = ( 0.0609756 -0.0000000 0.5000000), wk = 0.0032468 k( 273) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0032468 k( 274) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0032468 k( 275) = ( 0.0975610 -0.0000000 0.5000000), wk = 0.0032468 k( 276) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0032468 k( 277) = ( 0.1219512 -0.0000000 0.5000000), wk = 0.0032468 k( 278) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0032468 k( 279) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0032468 k( 280) = ( 0.1585366 -0.0000000 0.5000000), wk = 0.0032468 k( 281) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0032468 k( 282) = ( 0.1829268 -0.0000000 0.5000000), wk = 0.0032468 k( 283) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0032468 k( 284) = ( 0.2073171 0.0000000 0.5000000), wk = 0.0032468 k( 285) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0032468 k( 286) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0032468 k( 287) = ( 0.2439024 -0.0000000 0.5000000), wk = 0.0032468 k( 288) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0032468 k( 289) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0032468 k( 290) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0032468 k( 291) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0032468 k( 292) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0032468 k( 293) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0032468 k( 294) = ( 0.3292683 -0.0000000 0.5000000), wk = 0.0032468 k( 295) = ( 0.3414634 -0.0000000 0.5000000), wk = 0.0032468 k( 296) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0032468 k( 297) = ( 0.3658537 -0.0000000 0.5000000), wk = 0.0032468 k( 298) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0032468 k( 299) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0032468 k( 300) = ( 0.4024390 -0.0000000 0.5000000), wk = 0.0032468 k( 301) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0032468 k( 302) = ( 0.4268293 0.0000000 0.5000000), wk = 0.0032468 k( 303) = ( 0.4390244 -0.0000000 0.5000000), wk = 0.0032468 k( 304) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0032468 k( 305) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0032468 k( 306) = ( 0.4756098 -0.0000000 0.5000000), wk = 0.0032468 k( 307) = ( 0.4878049 -0.0000000 0.5000000), wk = 0.0032468 k( 308) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 Dense grid: 72671 G-vectors FFT dimensions: ( 45, 50, 72) Smooth grid: 31525 G-vectors FFT dimensions: ( 32, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 248, 40) NL pseudopotentials 0.20 Mb ( 124, 104) Each V/rho on FFT grid 0.07 Mb ( 4500) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 1956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 248, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./KH2N.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.1 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.5 secs Computing kpt #: 19 total cpu time spent up to now is 7.8 secs Computing kpt #: 20 total cpu time spent up to now is 8.0 secs Computing kpt #: 21 total cpu time spent up to now is 8.3 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.0 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.5 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.0 secs Computing kpt #: 29 total cpu time spent up to now is 10.3 secs Computing kpt #: 30 total cpu time spent up to now is 10.5 secs Computing kpt #: 31 total cpu time spent up to now is 10.8 secs Computing kpt #: 32 total cpu time spent up to now is 11.0 secs Computing kpt #: 33 total cpu time spent up to now is 11.3 secs Computing kpt #: 34 total cpu time spent up to now is 11.5 secs Computing kpt #: 35 total cpu time spent up to now is 11.8 secs Computing kpt #: 36 total cpu time spent up to now is 12.0 secs Computing kpt #: 37 total cpu time spent up to now is 12.3 secs Computing kpt #: 38 total cpu time spent up to now is 12.5 secs Computing kpt #: 39 total cpu time spent up to now is 12.8 secs Computing kpt #: 40 total cpu time spent up to now is 13.0 secs Computing kpt #: 41 total cpu time spent up to now is 13.3 secs Computing kpt #: 42 total cpu time spent up to now is 13.5 secs Computing kpt #: 43 total cpu time spent up to now is 13.8 secs Computing kpt #: 44 total cpu time spent up to now is 14.0 secs Computing kpt #: 45 total cpu time spent up to now is 14.2 secs Computing kpt #: 46 total cpu time spent up to now is 14.5 secs Computing kpt #: 47 total cpu time spent up to now is 14.7 secs Computing kpt #: 48 total cpu time spent up to now is 14.9 secs Computing kpt #: 49 total cpu time spent up to now is 15.2 secs Computing kpt #: 50 total cpu time spent up to now is 15.4 secs Computing kpt #: 51 total cpu time spent up to now is 15.7 secs Computing kpt #: 52 total cpu time spent up to now is 15.9 secs Computing kpt #: 53 total cpu time spent up to now is 16.1 secs Computing kpt #: 54 total cpu time spent up to now is 16.4 secs Computing kpt #: 55 total cpu time spent up to now is 16.6 secs Computing kpt #: 56 total cpu time spent up to now is 16.8 secs Computing kpt #: 57 total cpu time spent up to now is 17.1 secs Computing kpt #: 58 total cpu time spent up to now is 17.3 secs Computing kpt #: 59 total cpu time spent up to now is 17.5 secs Computing kpt #: 60 total cpu time spent up to now is 17.8 secs Computing kpt #: 61 total cpu time spent up to now is 18.0 secs Computing kpt #: 62 total cpu time spent up to now is 18.2 secs Computing kpt #: 63 total cpu time spent up to now is 18.5 secs Computing kpt #: 64 total cpu time spent up to now is 18.7 secs Computing kpt #: 65 total cpu time spent up to now is 18.9 secs Computing kpt #: 66 total cpu time spent up to now is 19.1 secs Computing kpt #: 67 total cpu time spent up to now is 19.4 secs Computing kpt #: 68 total cpu time spent up to now is 19.6 secs Computing kpt #: 69 total cpu time spent up to now is 19.8 secs Computing kpt #: 70 total cpu time spent up to now is 20.1 secs Computing kpt #: 71 total cpu time spent up to now is 20.3 secs Computing kpt #: 72 total cpu time spent up to now is 20.5 secs Computing kpt #: 73 total cpu time spent up to now is 20.7 secs Computing kpt #: 74 total cpu time spent up to now is 21.0 secs Computing kpt #: 75 total cpu time spent up to now is 21.2 secs Computing kpt #: 76 total cpu time spent up to now is 21.4 secs Computing kpt #: 77 total cpu time spent up to now is 21.7 secs Computing kpt #: 78 total cpu time spent up to now is 21.9 secs Computing kpt #: 79 total cpu time spent up to now is 22.1 secs Computing kpt #: 80 total cpu time spent up to now is 22.4 secs Computing kpt #: 81 total cpu time spent up to now is 22.6 secs Computing kpt #: 82 total cpu time spent up to now is 22.8 secs Computing kpt #: 83 total cpu time spent up to now is 23.1 secs Computing kpt #: 84 total cpu time spent up to now is 23.3 secs Computing kpt #: 85 total cpu time spent up to now is 23.6 secs Computing kpt #: 86 total cpu time spent up to now is 23.8 secs Computing kpt #: 87 total cpu time spent up to now is 24.0 secs Computing kpt #: 88 total cpu time spent up to now is 24.3 secs Computing kpt #: 89 total cpu time spent up to now is 24.5 secs Computing kpt #: 90 total cpu time spent up to now is 24.8 secs Computing kpt #: 91 total cpu time spent up to now is 25.0 secs Computing kpt #: 92 total cpu time spent up to now is 25.3 secs Computing kpt #: 93 total cpu time spent up to now is 25.5 secs Computing kpt #: 94 total cpu time spent up to now is 25.8 secs Computing kpt #: 95 total cpu time spent up to now is 26.0 secs Computing kpt #: 96 total cpu time spent up to now is 26.3 secs Computing kpt #: 97 total cpu time spent up to now is 26.6 secs Computing kpt #: 98 total cpu time spent up to now is 26.8 secs Computing kpt #: 99 total cpu time spent up to now is 27.1 secs Computing kpt #: 100 total cpu time spent up to now is 27.3 secs Computing kpt #: 101 total cpu time spent up to now is 27.6 secs Computing kpt #: 102 total cpu time spent up to now is 27.9 secs Computing kpt #: 103 total cpu time spent up to now is 28.1 secs Computing kpt #: 104 total cpu time spent up to now is 28.4 secs Computing kpt #: 105 total cpu time spent up to now is 28.7 secs Computing kpt #: 106 total cpu time spent up to now is 28.9 secs Computing kpt #: 107 total cpu time spent up to now is 29.2 secs Computing kpt #: 108 total cpu time spent up to now is 29.5 secs Computing kpt #: 109 total cpu time spent up to now is 29.8 secs Computing kpt #: 110 total cpu time spent up to now is 30.1 secs Computing kpt #: 111 total cpu time spent up to now is 30.4 secs Computing kpt #: 112 total cpu time spent up to now is 30.7 secs Computing kpt #: 113 total cpu time spent up to now is 31.0 secs Computing kpt #: 114 total cpu time spent up to now is 31.4 secs Computing kpt #: 115 total cpu time spent up to now is 31.7 secs Computing kpt #: 116 total cpu time spent up to now is 32.0 secs Computing kpt #: 117 total cpu time spent up to now is 32.3 secs Computing kpt #: 118 total cpu time spent up to now is 32.7 secs Computing kpt #: 119 total cpu time spent up to now is 33.0 secs Computing kpt #: 120 total cpu time spent up to now is 33.3 secs Computing kpt #: 121 total cpu time spent up to now is 33.6 secs Computing kpt #: 122 total cpu time spent up to now is 34.0 secs Computing kpt #: 123 total cpu time spent up to now is 34.3 secs Computing kpt #: 124 total cpu time spent up to now is 34.6 secs Computing kpt #: 125 total cpu time spent up to now is 34.9 secs Computing kpt #: 126 total cpu time spent up to now is 35.2 secs Computing kpt #: 127 total cpu time spent up to now is 35.5 secs Computing kpt #: 128 total cpu time spent up to now is 35.8 secs Computing kpt #: 129 total cpu time spent up to now is 36.0 secs Computing kpt #: 130 total cpu time spent up to now is 36.3 secs Computing kpt #: 131 total cpu time spent up to now is 36.6 secs Computing kpt #: 132 total cpu time spent up to now is 36.8 secs Computing kpt #: 133 total cpu time spent up to now is 37.1 secs Computing kpt #: 134 total cpu time spent up to now is 37.3 secs Computing kpt #: 135 total cpu time spent up to now is 37.6 secs Computing kpt #: 136 total cpu time spent up to now is 37.8 secs Computing kpt #: 137 total cpu time spent up to now is 38.1 secs Computing kpt #: 138 total cpu time spent up to now is 38.3 secs Computing kpt #: 139 total cpu time spent up to now is 38.6 secs Computing kpt #: 140 total cpu time spent up to now is 38.8 secs Computing kpt #: 141 total cpu time spent up to now is 39.1 secs Computing kpt #: 142 total cpu time spent up to now is 39.3 secs Computing kpt #: 143 total cpu time spent up to now is 39.6 secs Computing kpt #: 144 total cpu time spent up to now is 39.9 secs Computing kpt #: 145 total cpu time spent up to now is 40.1 secs Computing kpt #: 146 total cpu time spent up to now is 40.4 secs Computing kpt #: 147 total cpu time spent up to now is 40.7 secs Computing kpt #: 148 total cpu time spent up to now is 40.9 secs Computing kpt #: 149 total cpu time spent up to now is 41.2 secs Computing kpt #: 150 total cpu time spent up to now is 41.4 secs Computing kpt #: 151 total cpu time spent up to now is 41.7 secs Computing kpt #: 152 total cpu time spent up to now is 41.9 secs Computing kpt #: 153 total cpu time spent up to now is 42.1 secs Computing kpt #: 154 total cpu time spent up to now is 42.4 secs Computing kpt #: 155 total cpu time spent up to now is 42.6 secs Computing kpt #: 156 total cpu time spent up to now is 42.8 secs Computing kpt #: 157 total cpu time spent up to now is 43.1 secs Computing kpt #: 158 total cpu time spent up to now is 43.3 secs Computing kpt #: 159 total cpu time spent up to now is 43.5 secs Computing kpt #: 160 total cpu time spent up to now is 43.7 secs Computing kpt #: 161 total cpu time spent up to now is 44.0 secs Computing kpt #: 162 total cpu time spent up to now is 44.2 secs Computing kpt #: 163 total cpu time spent up to now is 44.4 secs Computing kpt #: 164 total cpu time spent up to now is 44.7 secs Computing kpt #: 165 total cpu time spent up to now is 44.9 secs Computing kpt #: 166 total cpu time spent up to now is 45.2 secs Computing kpt #: 167 total cpu time spent up to now is 45.4 secs Computing kpt #: 168 total cpu time spent up to now is 45.6 secs Computing kpt #: 169 total cpu time spent up to now is 45.9 secs Computing kpt #: 170 total cpu time spent up to now is 46.1 secs Computing kpt #: 171 total cpu time spent up to now is 46.3 secs Computing kpt #: 172 total cpu time spent up to now is 46.6 secs Computing kpt #: 173 total cpu time spent up to now is 46.8 secs Computing kpt #: 174 total cpu time spent up to now is 47.0 secs Computing kpt #: 175 total cpu time spent up to now is 47.3 secs Computing kpt #: 176 total cpu time spent up to now is 47.5 secs Computing kpt #: 177 total cpu time spent up to now is 47.7 secs Computing kpt #: 178 total cpu time spent up to now is 48.0 secs Computing kpt #: 179 total cpu time spent up to now is 48.2 secs Computing kpt #: 180 total cpu time spent up to now is 48.4 secs Computing kpt #: 181 total cpu time spent up to now is 48.7 secs Computing kpt #: 182 total cpu time spent up to now is 48.9 secs Computing kpt #: 183 total cpu time spent up to now is 49.1 secs Computing kpt #: 184 total cpu time spent up to now is 49.4 secs Computing kpt #: 185 total cpu time spent up to now is 49.6 secs Computing kpt #: 186 total cpu time spent up to now is 49.9 secs Computing kpt #: 187 total cpu time spent up to now is 50.1 secs Computing kpt #: 188 total cpu time spent up to now is 50.3 secs Computing kpt #: 189 total cpu time spent up to now is 50.6 secs Computing kpt #: 190 total cpu time spent up to now is 50.8 secs Computing kpt #: 191 total cpu time spent up to now is 51.0 secs Computing kpt #: 192 total cpu time spent up to now is 51.3 secs Computing kpt #: 193 total cpu time spent up to now is 51.5 secs Computing kpt #: 194 total cpu time spent up to now is 51.8 secs Computing kpt #: 195 total cpu time spent up to now is 52.0 secs Computing kpt #: 196 total cpu time spent up to now is 52.2 secs Computing kpt #: 197 total cpu time spent up to now is 52.5 secs Computing kpt #: 198 total cpu time spent up to now is 52.7 secs Computing kpt #: 199 total cpu time spent up to now is 52.9 secs Computing kpt #: 200 total cpu time spent up to now is 53.2 secs Computing kpt #: 201 total cpu time spent up to now is 53.4 secs Computing kpt #: 202 total cpu time spent up to now is 53.6 secs Computing kpt #: 203 total cpu time spent up to now is 53.8 secs Computing kpt #: 204 total cpu time spent up to now is 54.1 secs Computing kpt #: 205 total cpu time spent up to now is 54.3 secs Computing kpt #: 206 total cpu time spent up to now is 54.6 secs Computing kpt #: 207 total cpu time spent up to now is 55.0 secs Computing kpt #: 208 total cpu time spent up to now is 55.2 secs Computing kpt #: 209 total cpu time spent up to now is 55.5 secs Computing kpt #: 210 total cpu time spent up to now is 55.8 secs Computing kpt #: 211 total cpu time spent up to now is 56.1 secs Computing kpt #: 212 total cpu time spent up to now is 56.3 secs Computing kpt #: 213 total cpu time spent up to now is 56.6 secs Computing kpt #: 214 total cpu time spent up to now is 56.8 secs Computing kpt #: 215 total cpu time spent up to now is 57.1 secs Computing kpt #: 216 total cpu time spent up to now is 57.3 secs Computing kpt #: 217 total cpu time spent up to now is 57.6 secs Computing kpt #: 218 total cpu time spent up to now is 57.9 secs Computing kpt #: 219 total cpu time spent up to now is 58.1 secs Computing kpt #: 220 total cpu time spent up to now is 58.4 secs Computing kpt #: 221 total cpu time spent up to now is 58.6 secs Computing kpt #: 222 total cpu time spent up to now is 58.9 secs Computing kpt #: 223 total cpu time spent up to now is 59.1 secs Computing kpt #: 224 total cpu time spent up to now is 59.4 secs Computing kpt #: 225 total cpu time spent up to now is 59.6 secs Computing kpt #: 226 total cpu time spent up to now is 59.9 secs Computing kpt #: 227 total cpu time spent up to now is 60.1 secs Computing kpt #: 228 total cpu time spent up to now is 60.3 secs Computing kpt #: 229 total cpu time spent up to now is 60.6 secs Computing kpt #: 230 total cpu time spent up to now is 60.8 secs Computing kpt #: 231 total cpu time spent up to now is 61.1 secs Computing kpt #: 232 total cpu time spent up to now is 61.3 secs Computing kpt #: 233 total cpu time spent up to now is 61.6 secs Computing kpt #: 234 total cpu time spent up to now is 61.8 secs Computing kpt #: 235 total cpu time spent up to now is 62.0 secs Computing kpt #: 236 total cpu time spent up to now is 62.3 secs Computing kpt #: 237 total cpu time spent up to now is 62.5 secs Computing kpt #: 238 total cpu time spent up to now is 62.7 secs Computing kpt #: 239 total cpu time spent up to now is 63.0 secs Computing kpt #: 240 total cpu time spent up to now is 63.2 secs Computing kpt #: 241 total cpu time spent up to now is 63.5 secs Computing kpt #: 242 total cpu time spent up to now is 63.7 secs Computing kpt #: 243 total cpu time spent up to now is 63.9 secs Computing kpt #: 244 total cpu time spent up to now is 64.2 secs Computing kpt #: 245 total cpu time spent up to now is 64.4 secs Computing kpt #: 246 total cpu time spent up to now is 64.7 secs Computing kpt #: 247 total cpu time spent up to now is 64.9 secs Computing kpt #: 248 total cpu time spent up to now is 65.1 secs Computing kpt #: 249 total cpu time spent up to now is 65.4 secs Computing kpt #: 250 total cpu time spent up to now is 65.6 secs Computing kpt #: 251 total cpu time spent up to now is 65.8 secs Computing kpt #: 252 total cpu time spent up to now is 66.1 secs Computing kpt #: 253 total cpu time spent up to now is 66.3 secs Computing kpt #: 254 total cpu time spent up to now is 66.6 secs Computing kpt #: 255 total cpu time spent up to now is 66.8 secs Computing kpt #: 256 total cpu time spent up to now is 67.0 secs Computing kpt #: 257 total cpu time spent up to now is 67.3 secs Computing kpt #: 258 total cpu time spent up to now is 67.5 secs Computing kpt #: 259 total cpu time spent up to now is 67.8 secs Computing kpt #: 260 total cpu time spent up to now is 68.0 secs Computing kpt #: 261 total cpu time spent up to now is 68.3 secs Computing kpt #: 262 total cpu time spent up to now is 68.5 secs Computing kpt #: 263 total cpu time spent up to now is 68.7 secs Computing kpt #: 264 total cpu time spent up to now is 69.0 secs Computing kpt #: 265 total cpu time spent up to now is 69.2 secs Computing kpt #: 266 total cpu time spent up to now is 69.5 secs Computing kpt #: 267 total cpu time spent up to now is 69.7 secs Computing kpt #: 268 total cpu time spent up to now is 70.0 secs Computing kpt #: 269 total cpu time spent up to now is 70.2 secs Computing kpt #: 270 total cpu time spent up to now is 70.4 secs Computing kpt #: 271 total cpu time spent up to now is 70.7 secs Computing kpt #: 272 total cpu time spent up to now is 70.9 secs Computing kpt #: 273 total cpu time spent up to now is 71.2 secs Computing kpt #: 274 total cpu time spent up to now is 71.4 secs Computing kpt #: 275 total cpu time spent up to now is 71.7 secs Computing kpt #: 276 total cpu time spent up to now is 71.9 secs Computing kpt #: 277 total cpu time spent up to now is 72.2 secs Computing kpt #: 278 total cpu time spent up to now is 72.4 secs Computing kpt #: 279 total cpu time spent up to now is 72.7 secs Computing kpt #: 280 total cpu time spent up to now is 72.9 secs Computing kpt #: 281 total cpu time spent up to now is 73.2 secs Computing kpt #: 282 total cpu time spent up to now is 73.4 secs Computing kpt #: 283 total cpu time spent up to now is 73.8 secs Computing kpt #: 284 total cpu time spent up to now is 74.0 secs Computing kpt #: 285 total cpu time spent up to now is 74.3 secs Computing kpt #: 286 total cpu time spent up to now is 74.6 secs Computing kpt #: 287 total cpu time spent up to now is 74.9 secs Computing kpt #: 288 total cpu time spent up to now is 75.2 secs Computing kpt #: 289 total cpu time spent up to now is 75.5 secs Computing kpt #: 290 total cpu time spent up to now is 75.8 secs Computing kpt #: 291 total cpu time spent up to now is 76.1 secs Computing kpt #: 292 total cpu time spent up to now is 76.4 secs Computing kpt #: 293 total cpu time spent up to now is 76.7 secs Computing kpt #: 294 total cpu time spent up to now is 77.0 secs Computing kpt #: 295 total cpu time spent up to now is 77.2 secs Computing kpt #: 296 total cpu time spent up to now is 77.5 secs Computing kpt #: 297 total cpu time spent up to now is 77.7 secs Computing kpt #: 298 total cpu time spent up to now is 78.0 secs Computing kpt #: 299 total cpu time spent up to now is 78.2 secs Computing kpt #: 300 total cpu time spent up to now is 78.4 secs Computing kpt #: 301 total cpu time spent up to now is 78.7 secs Computing kpt #: 302 total cpu time spent up to now is 78.9 secs Computing kpt #: 303 total cpu time spent up to now is 79.1 secs Computing kpt #: 304 total cpu time spent up to now is 79.4 secs Computing kpt #: 305 total cpu time spent up to now is 79.6 secs Computing kpt #: 306 total cpu time spent up to now is 79.9 secs Computing kpt #: 307 total cpu time spent up to now is 80.1 secs Computing kpt #: 308 total cpu time spent up to now is 80.3 secs ethr = 3.13E-08, avg # of iterations = 17.2 total cpu time spent up to now is 80.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3929 PWs) bands (ev): -26.7148 -26.7148 -26.6837 -26.6837 -12.1343 -12.1343 -11.7966 -11.7966 -10.4296 -10.4296 -10.3063 -10.3063 -10.1995 -10.1995 -10.0785 -10.0785 -10.0661 -10.0661 -9.9877 -9.9877 -2.8942 -2.8942 -2.5313 -2.5313 0.1537 0.1537 0.8067 0.8067 2.4216 2.4216 2.8414 2.8414 4.8264 4.8264 6.7993 6.7993 8.6854 8.6854 8.9868 8.9868 k = 0.0000 0.0000 0.0121 ( 3924 PWs) bands (ev): -26.7147 -26.7147 -26.6837 -26.6837 -12.1346 -12.1346 -11.7966 -11.7966 -10.4295 -10.4295 -10.3062 -10.3062 -10.1994 -10.1994 -10.0785 -10.0785 -10.0658 -10.0658 -9.9877 -9.9877 -2.8942 -2.8942 -2.5313 -2.5313 0.1534 0.1534 0.8050 0.8050 2.4216 2.4216 2.8412 2.8412 4.8295 4.8295 6.8002 6.8002 8.6834 8.6834 8.9641 8.9641 k = 0.0000 0.0000 0.0243 ( 3927 PWs) bands (ev): -26.7147 -26.7147 -26.6837 -26.6837 -12.1356 -12.1356 -11.7967 -11.7967 -10.4293 -10.4293 -10.3058 -10.3058 -10.1991 -10.1991 -10.0785 -10.0785 -10.0650 -10.0650 -9.9877 -9.9877 -2.8944 -2.8944 -2.5313 -2.5313 0.1524 0.1524 0.8000 0.8000 2.4214 2.4214 2.8407 2.8407 4.8387 4.8387 6.8028 6.8028 8.6765 8.6765 8.9150 8.9150 k = 0.0000 0.0000 0.0364 ( 3927 PWs) bands (ev): -26.7146 -26.7146 -26.6838 -26.6838 -12.1372 -12.1372 -11.7968 -11.7968 -10.4289 -10.4289 -10.3052 -10.3052 -10.1985 -10.1985 -10.0785 -10.0785 -10.0636 -10.0636 -9.9876 -9.9876 -2.8947 -2.8947 -2.5312 -2.5312 0.1508 0.1508 0.7918 0.7918 2.4212 2.4212 2.8398 2.8398 4.8539 4.8539 6.8072 6.8072 8.6620 8.6620 8.8583 8.8583 k = 0.0000 0.0000 0.0485 ( 3930 PWs) bands (ev): -26.7145 -26.7145 -26.6839 -26.6839 -12.1393 -12.1393 -11.7970 -11.7970 -10.4283 -10.4283 -10.3045 -10.3045 -10.1978 -10.1978 -10.0784 -10.0784 -10.0618 -10.0618 -9.9876 -9.9876 -2.8950 -2.8950 -2.5312 -2.5312 0.1486 0.1486 0.7804 0.7804 2.4209 2.4209 2.8386 2.8386 4.8750 4.8750 6.8133 6.8133 8.6346 8.6346 8.8048 8.8048 k = 0.0000 0.0000 0.0606 ( 3932 PWs) bands (ev): -26.7144 -26.7144 -26.6840 -26.6840 -12.1421 -12.1421 -11.7973 -11.7973 -10.4275 -10.4275 -10.3035 -10.3035 -10.1969 -10.1969 -10.0782 -10.0782 -10.0596 -10.0596 -9.9875 -9.9875 -2.8955 -2.8955 -2.5311 -2.5311 0.1460 0.1460 0.7662 0.7662 2.4206 2.4206 2.8371 2.8371 4.9017 4.9017 6.8210 6.8210 8.5888 8.5888 8.7619 8.7619 k = 0.0000 0.0000 0.0728 ( 3928 PWs) bands (ev): -26.7142 -26.7142 -26.6841 -26.6841 -12.1452 -12.1452 -11.7976 -11.7976 -10.4266 -10.4266 -10.3023 -10.3023 -10.1958 -10.1958 -10.0779 -10.0779 -10.0570 -10.0570 -9.9873 -9.9873 -2.8960 -2.8960 -2.5309 -2.5309 0.1428 0.1428 0.7492 0.7492 2.4201 2.4201 2.8355 2.8355 4.9337 4.9337 6.8303 6.8303 8.5257 8.5257 8.7291 8.7291 k = 0.0000 0.0000 0.0849 ( 3934 PWs) bands (ev): -26.7141 -26.7141 -26.6843 -26.6843 -12.1489 -12.1489 -11.7980 -11.7980 -10.4255 -10.4255 -10.3011 -10.3011 -10.1946 -10.1946 -10.0775 -10.0775 -10.0543 -10.0543 -9.9870 -9.9870 -2.8966 -2.8966 -2.5308 -2.5308 0.1393 0.1393 0.7299 0.7299 2.4196 2.4196 2.8335 2.8335 4.9708 4.9708 6.8411 6.8411 8.4517 8.4517 8.7000 8.7000 k = 0.0000 0.0000 0.0970 ( 3938 PWs) bands (ev): -26.7139 -26.7139 -26.6845 -26.6845 -12.1529 -12.1529 -11.7985 -11.7985 -10.4243 -10.4243 -10.2997 -10.2997 -10.1933 -10.1933 -10.0769 -10.0769 -10.0514 -10.0514 -9.9866 -9.9866 -2.8973 -2.8973 -2.5306 -2.5306 0.1356 0.1356 0.7084 0.7084 2.4191 2.4191 2.8315 2.8315 5.0126 5.0126 6.8533 6.8533 8.3721 8.3721 8.6695 8.6695 k = 0.0000 0.0000 0.1091 ( 3946 PWs) bands (ev): -26.7137 -26.7137 -26.6847 -26.6847 -12.1572 -12.1572 -11.7991 -11.7991 -10.4230 -10.4230 -10.2983 -10.2983 -10.1919 -10.1919 -10.0762 -10.0762 -10.0484 -10.0484 -9.9861 -9.9861 -2.8981 -2.8981 -2.5305 -2.5305 0.1316 0.1316 0.6852 0.6852 2.4184 2.4184 2.8293 2.8293 5.0587 5.0587 6.8666 6.8666 8.2900 8.2900 8.6350 8.6350 k = 0.0000 0.0000 0.1213 ( 3946 PWs) bands (ev): -26.7134 -26.7134 -26.6850 -26.6850 -12.1617 -12.1617 -11.7997 -11.7997 -10.4215 -10.4215 -10.2968 -10.2968 -10.1904 -10.1904 -10.0754 -10.0754 -10.0454 -10.0454 -9.9852 -9.9852 -2.8989 -2.8989 -2.5303 -2.5303 0.1276 0.1276 0.6606 0.6606 2.4178 2.4178 2.8270 2.8270 5.1088 5.1088 6.8810 6.8810 8.2071 8.2071 8.5957 8.5957 k = 0.0000 0.0000 0.1334 ( 3945 PWs) bands (ev): -26.7132 -26.7132 -26.6852 -26.6852 -12.1664 -12.1664 -11.8005 -11.8005 -10.4199 -10.4199 -10.2952 -10.2952 -10.1889 -10.1889 -10.0744 -10.0744 -10.0426 -10.0426 -9.9841 -9.9841 -2.8997 -2.8997 -2.5301 -2.5301 0.1236 0.1236 0.6348 0.6348 2.4171 2.4171 2.8247 2.8247 5.1623 5.1623 6.8959 6.8959 8.1248 8.1248 8.5515 8.5515 k = 0.0000 0.0000 0.1455 ( 3941 PWs) bands (ev): -26.7129 -26.7129 -26.6855 -26.6855 -12.1711 -12.1711 -11.8013 -11.8013 -10.4183 -10.4183 -10.2937 -10.2937 -10.1874 -10.1874 -10.0734 -10.0734 -10.0400 -10.0400 -9.9827 -9.9827 -2.9005 -2.9005 -2.5299 -2.5299 0.1198 0.1198 0.6083 0.6083 2.4164 2.4164 2.8224 2.8224 5.2188 5.2188 6.9110 6.9110 8.0441 8.0441 8.5032 8.5032 k = 0.0000 0.0000 0.1576 ( 3945 PWs) bands (ev): -26.7126 -26.7126 -26.6857 -26.6857 -12.1759 -12.1759 -11.8021 -11.8021 -10.4166 -10.4166 -10.2922 -10.2922 -10.1858 -10.1858 -10.0723 -10.0723 -10.0377 -10.0377 -9.9810 -9.9810 -2.9014 -2.9014 -2.5297 -2.5297 0.1162 0.1162 0.5814 0.5814 2.4156 2.4156 2.8201 2.8201 5.2780 5.2780 6.9258 6.9258 7.9661 7.9661 8.4514 8.4514 k = 0.0000 0.0000 0.1698 ( 3945 PWs) bands (ev): -26.7124 -26.7124 -26.6860 -26.6860 -12.1806 -12.1806 -11.8030 -11.8030 -10.4148 -10.4148 -10.2908 -10.2908 -10.1843 -10.1843 -10.0711 -10.0711 -10.0357 -10.0357 -9.9789 -9.9789 -2.9022 -2.9022 -2.5296 -2.5296 0.1130 0.1130 0.5544 0.5544 2.4149 2.4149 2.8178 2.8178 5.3393 5.3393 6.9394 6.9394 7.8920 7.8920 8.3969 8.3969 k = 0.0000 0.0000 0.1819 ( 3949 PWs) bands (ev): -26.7121 -26.7121 -26.6863 -26.6863 -12.1852 -12.1852 -11.8040 -11.8040 -10.4131 -10.4131 -10.2895 -10.2895 -10.1828 -10.1828 -10.0699 -10.0699 -10.0342 -10.0342 -9.9765 -9.9765 -2.9031 -2.9031 -2.5294 -2.5294 0.1102 0.1102 0.5277 0.5277 2.4141 2.4141 2.8157 2.8157 5.4023 5.4023 6.9508 6.9508 7.8231 7.8231 8.3405 8.3405 k = 0.0000 0.0000 0.1940 ( 3948 PWs) bands (ev): -26.7118 -26.7118 -26.6865 -26.6865 -12.1896 -12.1896 -11.8049 -11.8049 -10.4114 -10.4114 -10.2882 -10.2882 -10.1814 -10.1814 -10.0686 -10.0686 -10.0331 -10.0331 -9.9739 -9.9739 -2.9039 -2.9039 -2.5292 -2.5292 0.1079 0.1079 0.5016 0.5016 2.4134 2.4134 2.8136 2.8136 5.4663 5.4663 6.9587 6.9587 7.7611 7.7611 8.2829 8.2829 k = 0.0000 0.0000 0.2062 ( 3947 PWs) bands (ev): -26.7115 -26.7115 -26.6868 -26.6868 -12.1938 -12.1938 -11.8058 -11.8058 -10.4098 -10.4098 -10.2871 -10.2871 -10.1800 -10.1800 -10.0673 -10.0673 -10.0323 -10.0323 -9.9712 -9.9712 -2.9046 -2.9046 -2.5290 -2.5290 0.1062 0.1062 0.4764 0.4764 2.4127 2.4127 2.8117 2.8117 5.5308 5.5308 6.9616 6.9616 7.7081 7.7081 8.2246 8.2246 k = 0.0000 0.0000 0.2183 ( 3952 PWs) bands (ev): -26.7113 -26.7113 -26.6871 -26.6871 -12.1977 -12.1977 -11.8067 -11.8067 -10.4083 -10.4083 -10.2860 -10.2860 -10.1786 -10.1786 -10.0661 -10.0661 -10.0318 -10.0318 -9.9684 -9.9684 -2.9054 -2.9054 -2.5289 -2.5289 0.1050 0.1050 0.4525 0.4525 2.4121 2.4121 2.8100 2.8100 5.5951 5.5951 6.9579 6.9579 7.6660 7.6660 8.1662 8.1662 k = 0.0000 0.0000 0.2304 ( 3956 PWs) bands (ev): -26.7110 -26.7110 -26.6873 -26.6873 -12.2012 -12.2012 -11.8076 -11.8076 -10.4069 -10.4069 -10.2851 -10.2851 -10.1774 -10.1774 -10.0648 -10.0648 -10.0316 -10.0316 -9.9656 -9.9656 -2.9060 -2.9060 -2.5287 -2.5287 0.1045 0.1045 0.4302 0.4302 2.4115 2.4115 2.8084 2.8084 5.6583 5.6583 6.9467 6.9467 7.6365 7.6365 8.1081 8.1081 k = 0.0000 0.0000 0.2425 ( 3956 PWs) bands (ev): -26.7108 -26.7108 -26.6875 -26.6875 -12.2043 -12.2043 -11.8083 -11.8083 -10.4056 -10.4056 -10.2843 -10.2843 -10.1763 -10.1763 -10.0637 -10.0637 -10.0316 -10.0316 -9.9631 -9.9631 -2.9066 -2.9066 -2.5286 -2.5286 0.1044 0.1044 0.4099 0.4099 2.4109 2.4109 2.8069 2.8069 5.7193 5.7193 6.9279 6.9279 7.6204 7.6204 8.0509 8.0509 k = 0.0000 0.0000 0.2547 ( 3953 PWs) bands (ev): -26.7106 -26.7106 -26.6877 -26.6877 -12.2071 -12.2071 -11.8090 -11.8090 -10.4044 -10.4044 -10.2837 -10.2837 -10.1753 -10.1753 -10.0626 -10.0626 -10.0318 -10.0318 -9.9607 -9.9607 -2.9071 -2.9071 -2.5285 -2.5285 0.1048 0.1048 0.3917 0.3917 2.4104 2.4104 2.8057 2.8057 5.7768 5.7768 6.9029 6.9029 7.6174 7.6174 7.9948 7.9948 k = 0.0000 0.0000 0.2668 ( 3957 PWs) bands (ev): -26.7105 -26.7105 -26.6878 -26.6878 -12.2093 -12.2093 -11.8096 -11.8096 -10.4035 -10.4035 -10.2831 -10.2831 -10.1745 -10.1745 -10.0616 -10.0616 -10.0320 -10.0320 -9.9587 -9.9587 -2.9076 -2.9076 -2.5284 -2.5284 0.1056 0.1056 0.3762 0.3762 2.4100 2.4100 2.8047 2.8047 5.8290 5.8290 6.8745 6.8745 7.6262 7.6262 7.9403 7.9403 k = 0.0000 0.0000 0.2789 ( 3957 PWs) bands (ev): -26.7103 -26.7103 -26.6880 -26.6880 -12.2111 -12.2111 -11.8101 -11.8101 -10.4027 -10.4027 -10.2827 -10.2827 -10.1738 -10.1738 -10.0608 -10.0608 -10.0322 -10.0322 -9.9571 -9.9571 -2.9080 -2.9080 -2.5283 -2.5283 0.1064 0.1064 0.3637 0.3637 2.4097 2.4097 2.8039 2.8039 5.8738 5.8738 6.8463 6.8463 7.6449 7.6449 7.8880 7.8880 k = 0.0000 0.0000 0.2910 ( 3955 PWs) bands (ev): -26.7102 -26.7102 -26.6881 -26.6881 -12.2124 -12.2124 -11.8104 -11.8104 -10.4022 -10.4022 -10.2824 -10.2824 -10.1734 -10.1734 -10.0602 -10.0602 -10.0324 -10.0324 -9.9559 -9.9559 -2.9082 -2.9082 -2.5283 -2.5283 0.1072 0.1072 0.3544 0.3544 2.4095 2.4095 2.8033 2.8033 5.9086 5.9086 6.8222 6.8222 7.6716 7.6716 7.8383 7.8383 k = 0.0000 0.0000 0.3032 ( 3959 PWs) bands (ev): -26.7102 -26.7102 -26.6881 -26.6881 -12.2132 -12.2132 -11.8106 -11.8106 -10.4019 -10.4019 -10.2822 -10.2822 -10.1731 -10.1731 -10.0599 -10.0599 -10.0326 -10.0326 -9.9551 -9.9551 -2.9084 -2.9084 -2.5283 -2.5283 0.1078 0.1078 0.3487 0.3487 2.4093 2.4093 2.8030 2.8030 5.9309 5.9309 6.8059 6.8059 7.7041 7.7041 7.7925 7.7925 k = 0.0000 0.0000 0.3153 ( 3970 PWs) bands (ev): -26.7102 -26.7102 -26.6882 -26.6882 -12.2135 -12.2135 -11.8107 -11.8107 -10.4018 -10.4018 -10.2822 -10.2822 -10.1730 -10.1730 -10.0598 -10.0598 -10.0326 -10.0326 -9.9549 -9.9549 -2.9084 -2.9084 -2.5283 -2.5283 0.1080 0.1080 0.3468 0.3468 2.4092 2.4092 2.8028 2.8028 5.9386 5.9386 6.8001 6.8001 7.7307 7.7307 7.7615 7.7615 k = 0.0000 0.0000 0.3153 ( 3970 PWs) bands (ev): -26.7102 -26.7102 -26.6882 -26.6882 -12.2135 -12.2135 -11.8107 -11.8107 -10.4018 -10.4018 -10.2822 -10.2822 -10.1730 -10.1730 -10.0598 -10.0598 -10.0326 -10.0326 -9.9549 -9.9549 -2.9084 -2.9084 -2.5283 -2.5283 0.1080 0.1080 0.3468 0.3468 2.4092 2.4092 2.8028 2.8028 5.9386 5.9386 6.8001 6.8001 7.7307 7.7307 7.7615 7.7615 k = 0.0000 0.0121 0.3153 ( 3957 PWs) bands (ev): -26.7101 -26.7101 -26.6882 -26.6882 -12.2136 -12.2136 -11.8111 -11.8111 -10.4016 -10.4016 -10.2819 -10.2819 -10.1728 -10.1728 -10.0597 -10.0597 -10.0325 -10.0325 -9.9549 -9.9549 -2.9085 -2.9085 -2.5285 -2.5285 0.1081 0.1081 0.3466 0.3466 2.4086 2.4086 2.8009 2.8009 5.9412 5.9412 6.8010 6.8010 7.7324 7.7324 7.7632 7.7632 k = 0.0000 0.0241 0.3153 ( 3954 PWs) bands (ev): -26.7101 -26.7101 -26.6882 -26.6882 -12.2140 -12.2140 -11.8125 -11.8125 -10.4011 -10.4011 -10.2813 -10.2813 -10.1723 -10.1723 -10.0595 -10.0595 -10.0320 -10.0320 -9.9551 -9.9551 -2.9086 -2.9086 -2.5291 -2.5291 0.1084 0.1084 0.3458 0.3458 2.4066 2.4066 2.7951 2.7951 5.9488 5.9488 6.8036 6.8036 7.7373 7.7373 7.7683 7.7683 k = 0.0000 0.0362 0.3153 ( 3955 PWs) bands (ev): -26.7100 -26.7100 -26.6882 -26.6882 -12.2147 -12.2147 -11.8148 -11.8148 -10.4002 -10.4002 -10.2802 -10.2802 -10.1714 -10.1714 -10.0591 -10.0591 -10.0313 -10.0313 -9.9553 -9.9553 -2.9088 -2.9088 -2.5301 -2.5301 0.1088 0.1088 0.3447 0.3447 2.4032 2.4032 2.7856 2.7856 5.9615 5.9615 6.8079 6.8079 7.7454 7.7454 7.7768 7.7768 k = 0.0000 0.0482 0.3153 ( 3952 PWs) bands (ev): -26.7099 -26.7099 -26.6882 -26.6882 -12.2157 -12.2157 -11.8179 -11.8179 -10.3990 -10.3990 -10.2788 -10.2788 -10.1701 -10.1701 -10.0586 -10.0586 -10.0303 -10.0303 -9.9556 -9.9556 -2.9091 -2.9091 -2.5316 -2.5316 0.1094 0.1094 0.3430 0.3430 2.3986 2.3986 2.7726 2.7726 5.9790 5.9790 6.8139 6.8139 7.7566 7.7566 7.7886 7.7886 k = 0.0000 0.0603 0.3153 ( 3950 PWs) bands (ev): -26.7097 -26.7097 -26.6883 -26.6883 -12.2169 -12.2169 -11.8219 -11.8219 -10.3975 -10.3975 -10.2770 -10.2770 -10.1684 -10.1684 -10.0580 -10.0580 -10.0290 -10.0290 -9.9560 -9.9560 -2.9094 -2.9094 -2.5334 -2.5334 0.1102 0.1102 0.3409 0.3409 2.3927 2.3927 2.7562 2.7562 6.0010 6.0010 6.8216 6.8216 7.7707 7.7707 7.8037 7.8037 k = 0.0000 0.0724 0.3153 ( 3942 PWs) bands (ev): -26.7095 -26.7095 -26.6883 -26.6883 -12.2183 -12.2183 -11.8266 -11.8266 -10.3957 -10.3957 -10.2749 -10.2749 -10.1664 -10.1664 -10.0572 -10.0572 -10.0275 -10.0275 -9.9565 -9.9565 -2.9098 -2.9098 -2.5356 -2.5356 0.1111 0.1111 0.3384 0.3384 2.3856 2.3856 2.7367 2.7367 6.0273 6.0273 6.8309 6.8309 7.7876 7.7876 7.8219 7.8219 k = 0.0000 0.0844 0.3153 ( 3940 PWs) bands (ev): -26.7093 -26.7093 -26.6884 -26.6884 -12.2200 -12.2200 -11.8322 -11.8322 -10.3936 -10.3936 -10.2727 -10.2727 -10.1640 -10.1640 -10.0562 -10.0562 -10.0257 -10.0257 -9.9570 -9.9570 -2.9103 -2.9103 -2.5382 -2.5382 0.1122 0.1122 0.3355 0.3355 2.3773 2.3773 2.7145 2.7145 6.0576 6.0576 6.8417 6.8417 7.8071 7.8071 7.8430 7.8430 k = 0.0000 0.0965 0.3153 ( 3952 PWs) bands (ev): -26.7091 -26.7091 -26.6885 -26.6885 -12.2218 -12.2218 -11.8384 -11.8384 -10.3912 -10.3912 -10.2703 -10.2703 -10.1612 -10.1612 -10.0552 -10.0552 -10.0236 -10.0236 -9.9577 -9.9577 -2.9110 -2.9110 -2.5411 -2.5411 0.1133 0.1133 0.3323 0.3323 2.3680 2.3680 2.6899 2.6899 6.0915 6.0915 6.8539 6.8539 7.8290 7.8290 7.8669 7.8669 k = 0.0000 0.1085 0.3153 ( 3948 PWs) bands (ev): -26.7088 -26.7088 -26.6886 -26.6886 -12.2238 -12.2238 -11.8453 -11.8453 -10.3885 -10.3885 -10.2677 -10.2677 -10.1580 -10.1580 -10.0540 -10.0540 -10.0213 -10.0213 -9.9584 -9.9584 -2.9116 -2.9116 -2.5444 -2.5444 0.1145 0.1145 0.3288 0.3288 2.3576 2.3576 2.6632 2.6632 6.1285 6.1285 6.8675 6.8675 7.8531 7.8531 7.8932 7.8932 k = 0.0000 0.1206 0.3153 ( 3945 PWs) bands (ev): -26.7085 -26.7085 -26.6887 -26.6887 -12.2260 -12.2260 -11.8528 -11.8528 -10.3855 -10.3855 -10.2652 -10.2652 -10.1545 -10.1545 -10.0527 -10.0527 -10.0188 -10.0188 -9.9591 -9.9591 -2.9122 -2.9122 -2.5479 -2.5479 0.1157 0.1157 0.3251 0.3251 2.3462 2.3462 2.6349 2.6349 6.1684 6.1684 6.8824 6.8824 7.8792 7.8792 7.9216 7.9216 k = 0.0000 0.1327 0.3153 ( 3951 PWs) bands (ev): -26.7082 -26.7082 -26.6888 -26.6888 -12.2284 -12.2284 -11.8608 -11.8608 -10.3823 -10.3823 -10.2627 -10.2627 -10.1506 -10.1506 -10.0513 -10.0513 -10.0161 -10.0161 -9.9599 -9.9599 -2.9129 -2.9129 -2.5517 -2.5517 0.1170 0.1170 0.3212 0.3212 2.3339 2.3339 2.6053 2.6053 6.2107 6.2107 6.8984 6.8984 7.9071 7.9071 7.9518 7.9518 k = 0.0000 0.1447 0.3153 ( 3950 PWs) bands (ev): -26.7079 -26.7079 -26.6889 -26.6889 -12.2308 -12.2308 -11.8693 -11.8693 -10.3788 -10.3788 -10.2603 -10.2603 -10.1463 -10.1463 -10.0498 -10.0498 -10.0133 -10.0133 -9.9608 -9.9608 -2.9137 -2.9137 -2.5558 -2.5558 0.1182 0.1182 0.3171 0.3171 2.3208 2.3208 2.5748 2.5748 6.2550 6.2550 6.9154 6.9154 7.9366 7.9366 7.9833 7.9833 k = 0.0000 0.1568 0.3153 ( 3950 PWs) bands (ev): -26.7075 -26.7075 -26.6891 -26.6891 -12.2333 -12.2333 -11.8781 -11.8781 -10.3752 -10.3752 -10.2581 -10.2581 -10.1417 -10.1417 -10.0481 -10.0481 -10.0103 -10.0103 -9.9616 -9.9616 -2.9144 -2.9144 -2.5601 -2.5601 0.1194 0.1194 0.3130 0.3130 2.3069 2.3069 2.5437 2.5437 6.3009 6.3009 6.9333 6.9333 7.9674 7.9674 8.0156 8.0156 k = 0.0000 0.1689 0.3153 ( 3949 PWs) bands (ev): -26.7071 -26.7071 -26.6892 -26.6892 -12.2358 -12.2358 -11.8873 -11.8873 -10.3713 -10.3713 -10.2561 -10.2561 -10.1368 -10.1368 -10.0464 -10.0464 -10.0072 -10.0072 -9.9625 -9.9625 -2.9152 -2.9152 -2.5646 -2.5646 0.1205 0.1205 0.3088 0.3088 2.2924 2.2924 2.5125 2.5125 6.3481 6.3481 6.9519 6.9519 7.9991 7.9991 8.0485 8.0485 k = 0.0000 0.1809 0.3153 ( 3946 PWs) bands (ev): -26.7067 -26.7067 -26.6894 -26.6894 -12.2384 -12.2384 -11.8967 -11.8967 -10.3672 -10.3672 -10.2543 -10.2543 -10.1316 -10.1316 -10.0445 -10.0445 -10.0040 -10.0040 -9.9634 -9.9634 -2.9159 -2.9159 -2.5692 -2.5692 0.1215 0.1215 0.3047 0.3047 2.2771 2.2771 2.4816 2.4816 6.3962 6.3962 6.9710 6.9710 8.0316 8.0316 8.0813 8.0813 k = 0.0000 0.1930 0.3153 ( 3940 PWs) bands (ev): -26.7062 -26.7062 -26.6896 -26.6896 -12.2409 -12.2409 -11.9063 -11.9063 -10.3630 -10.3630 -10.2528 -10.2528 -10.1262 -10.1262 -10.0426 -10.0426 -10.0008 -10.0008 -9.9642 -9.9642 -2.9167 -2.9167 -2.5740 -2.5740 0.1224 0.1224 0.3006 0.3006 2.2612 2.2612 2.4511 2.4511 6.4449 6.4449 6.9905 6.9905 8.0644 8.0644 8.1137 8.1137 k = 0.0000 0.2050 0.3153 ( 3942 PWs) bands (ev): -26.7058 -26.7058 -26.6898 -26.6898 -12.2434 -12.2434 -11.9160 -11.9160 -10.3587 -10.3587 -10.2516 -10.2516 -10.1206 -10.1206 -10.0407 -10.0407 -9.9977 -9.9977 -9.9650 -9.9650 -2.9174 -2.9174 -2.5788 -2.5788 0.1232 0.1232 0.2967 0.2967 2.2447 2.2447 2.4216 2.4216 6.4938 6.4938 7.0102 7.0102 8.0972 8.0972 8.1452 8.1452 k = 0.0000 0.2171 0.3153 ( 3940 PWs) bands (ev): -26.7053 -26.7053 -26.6900 -26.6900 -12.2459 -12.2459 -11.9257 -11.9257 -10.3543 -10.3543 -10.2507 -10.2507 -10.1149 -10.1149 -10.0387 -10.0387 -9.9946 -9.9946 -9.9656 -9.9656 -2.9182 -2.9182 -2.5837 -2.5837 0.1237 0.1237 0.2929 0.2929 2.2277 2.2277 2.3932 2.3932 6.5426 6.5426 7.0299 7.0299 8.1297 8.1297 8.1756 8.1756 k = 0.0000 0.2292 0.3153 ( 3937 PWs) bands (ev): -26.7048 -26.7048 -26.6902 -26.6902 -12.2482 -12.2482 -11.9354 -11.9354 -10.3498 -10.3498 -10.2501 -10.2501 -10.1091 -10.1091 -10.0367 -10.0367 -9.9918 -9.9918 -9.9661 -9.9661 -2.9189 -2.9189 -2.5886 -2.5886 0.1241 0.1241 0.2893 0.2893 2.2102 2.2102 2.3663 2.3663 6.5910 6.5910 7.0493 7.0493 8.1614 8.1614 8.2044 8.2044 k = 0.0000 0.2412 0.3153 ( 3931 PWs) bands (ev): -26.7043 -26.7043 -26.6904 -26.6904 -12.2505 -12.2505 -11.9450 -11.9450 -10.3452 -10.3452 -10.2498 -10.2498 -10.1033 -10.1033 -10.0347 -10.0347 -9.9892 -9.9892 -9.9663 -9.9663 -2.9195 -2.9195 -2.5934 -2.5934 0.1243 0.1243 0.2859 0.2859 2.1924 2.1924 2.3410 2.3410 6.6388 6.6388 7.0683 7.0683 8.1920 8.1920 8.2314 8.2314 k = 0.0000 0.2533 0.3153 ( 3932 PWs) bands (ev): -26.7038 -26.7038 -26.6907 -26.6907 -12.2526 -12.2526 -11.9544 -11.9544 -10.3406 -10.3406 -10.2499 -10.2499 -10.0975 -10.0975 -10.0328 -10.0328 -9.9869 -9.9869 -9.9662 -9.9662 -2.9201 -2.9201 -2.5982 -2.5982 0.1244 0.1244 0.2828 0.2828 2.1743 2.1743 2.3175 2.3175 6.6856 6.6856 7.0865 7.0865 8.2210 8.2210 8.2566 8.2566 k = 0.0000 0.2653 0.3153 ( 3928 PWs) bands (ev): -26.7033 -26.7033 -26.6910 -26.6910 -12.2545 -12.2545 -11.9635 -11.9635 -10.3360 -10.3360 -10.2502 -10.2502 -10.0918 -10.0918 -10.0311 -10.0311 -9.9850 -9.9850 -9.9656 -9.9656 -2.9207 -2.9207 -2.6029 -2.6029 0.1242 0.1242 0.2800 0.2800 2.1561 2.1561 2.2959 2.2959 6.7314 6.7314 7.1038 7.1038 8.2480 8.2480 8.2801 8.2801 k = 0.0000 0.2774 0.3153 ( 3934 PWs) bands (ev): -26.7028 -26.7028 -26.6912 -26.6912 -12.2564 -12.2564 -11.9723 -11.9723 -10.3313 -10.3313 -10.2509 -10.2509 -10.0863 -10.0863 -10.0295 -10.0295 -9.9836 -9.9836 -9.9647 -9.9647 -2.9212 -2.9212 -2.6075 -2.6075 0.1238 0.1238 0.2774 0.2774 2.1381 2.1381 2.2761 2.2761 6.7757 6.7757 7.1198 7.1198 8.2722 8.2722 8.3022 8.3022 k = 0.0000 0.2895 0.3153 ( 3936 PWs) bands (ev): -26.7023 -26.7023 -26.6915 -26.6915 -12.2580 -12.2580 -11.9808 -11.9808 -10.3267 -10.3267 -10.2518 -10.2518 -10.0809 -10.0809 -10.0281 -10.0281 -9.9824 -9.9824 -9.9634 -9.9634 -2.9217 -2.9217 -2.6119 -2.6119 0.1233 0.1233 0.2752 0.2752 2.1205 2.1205 2.2583 2.2583 6.8185 6.8185 7.1343 7.1343 8.2930 8.2930 8.3233 8.3233 k = 0.0000 0.3015 0.3153 ( 3936 PWs) bands (ev): -26.7018 -26.7018 -26.6918 -26.6918 -12.2595 -12.2595 -11.9888 -11.9888 -10.3221 -10.3221 -10.2531 -10.2531 -10.0757 -10.0757 -10.0270 -10.0270 -9.9816 -9.9816 -9.9619 -9.9619 -2.9221 -2.9221 -2.6160 -2.6160 0.1227 0.1227 0.2732 0.2732 2.1036 2.1036 2.2423 2.2423 6.8596 6.8596 7.1470 7.1470 8.3101 8.3101 8.3437 8.3437 k = 0.0000 0.3136 0.3153 ( 3934 PWs) bands (ev): -26.7012 -26.7012 -26.6921 -26.6921 -12.2607 -12.2607 -11.9963 -11.9963 -10.3176 -10.3176 -10.2545 -10.2545 -10.0707 -10.0707 -10.0262 -10.0262 -9.9808 -9.9808 -9.9601 -9.9601 -2.9225 -2.9225 -2.6199 -2.6199 0.1218 0.1218 0.2716 0.2716 2.0875 2.0875 2.2281 2.2281 6.8987 6.8987 7.1577 7.1577 8.3238 8.3238 8.3632 8.3632 k = 0.0000 0.3256 0.3153 ( 3934 PWs) bands (ev): -26.7008 -26.7008 -26.6924 -26.6924 -12.2618 -12.2618 -12.0033 -12.0033 -10.3132 -10.3132 -10.2562 -10.2562 -10.0661 -10.0661 -10.0258 -10.0258 -9.9802 -9.9802 -9.9584 -9.9584 -2.9228 -2.9228 -2.6236 -2.6236 0.1209 0.1209 0.2703 0.2703 2.0726 2.0726 2.2155 2.2155 6.9357 6.9357 7.1661 7.1661 8.3344 8.3344 8.3816 8.3816 k = 0.0000 0.3377 0.3153 ( 3927 PWs) bands (ev): -26.7003 -26.7003 -26.6927 -26.6927 -12.2626 -12.2626 -12.0097 -12.0097 -10.3089 -10.3089 -10.2581 -10.2581 -10.0617 -10.0617 -10.0257 -10.0257 -9.9796 -9.9796 -9.9565 -9.9565 -2.9230 -2.9230 -2.6269 -2.6269 0.1199 0.1199 0.2694 0.2694 2.0590 2.0590 2.2046 2.2046 6.9706 6.9706 7.1718 7.1718 8.3424 8.3424 8.3985 8.3985 k = 0.0000 0.3498 0.3153 ( 3917 PWs) bands (ev): -26.6998 -26.6998 -26.6930 -26.6930 -12.2633 -12.2633 -12.0154 -12.0154 -10.3047 -10.3047 -10.2602 -10.2602 -10.0577 -10.0577 -10.0259 -10.0259 -9.9790 -9.9790 -9.9547 -9.9547 -2.9232 -2.9232 -2.6298 -2.6298 0.1187 0.1187 0.2688 0.2688 2.0468 2.0468 2.1953 2.1953 7.0031 7.0031 7.1746 7.1746 8.3483 8.3483 8.4137 8.4137 k = 0.0000 0.3618 0.3153 ( 3918 PWs) bands (ev): -26.6994 -26.6994 -26.6933 -26.6933 -12.2637 -12.2637 -12.0204 -12.0204 -10.3008 -10.3008 -10.2624 -10.2624 -10.0541 -10.0541 -10.0264 -10.0264 -9.9787 -9.9787 -9.9529 -9.9529 -2.9233 -2.9233 -2.6324 -2.6324 0.1175 0.1175 0.2686 0.2686 2.0362 2.0362 2.1876 2.1876 7.0333 7.0333 7.1743 7.1743 8.3523 8.3523 8.4273 8.4273 k = 0.0000 0.3739 0.3153 ( 3914 PWs) bands (ev): -26.6990 -26.6990 -26.6935 -26.6935 -12.2640 -12.2640 -12.0247 -12.0247 -10.2972 -10.2972 -10.2646 -10.2646 -10.0509 -10.0509 -10.0270 -10.0270 -9.9785 -9.9785 -9.9511 -9.9511 -2.9234 -2.9234 -2.6346 -2.6346 0.1162 0.1162 0.2687 0.2687 2.0273 2.0273 2.1815 2.1815 7.0609 7.0609 7.1708 7.1708 8.3546 8.3546 8.4392 8.4392 k = 0.0000 0.3859 0.3153 ( 3910 PWs) bands (ev): -26.6988 -26.6988 -26.6937 -26.6937 -12.2641 -12.2641 -12.0282 -12.0282 -10.2940 -10.2940 -10.2668 -10.2668 -10.0484 -10.0484 -10.0275 -10.0275 -9.9786 -9.9786 -9.9494 -9.9494 -2.9234 -2.9234 -2.6364 -2.6364 0.1149 0.1149 0.2692 0.2692 2.0202 2.0202 2.1769 2.1769 7.0860 7.0860 7.1637 7.1637 8.3555 8.3555 8.4495 8.4495 k = 0.0000 0.3980 0.3153 ( 3905 PWs) bands (ev): -26.6986 -26.6986 -26.6939 -26.6939 -12.2640 -12.2640 -12.0309 -12.0309 -10.2916 -10.2916 -10.2685 -10.2685 -10.0467 -10.0467 -10.0278 -10.0278 -9.9791 -9.9791 -9.9477 -9.9477 -2.9234 -2.9234 -2.6377 -2.6377 0.1135 0.1135 0.2701 0.2701 2.0149 2.0149 2.1739 2.1739 7.1083 7.1083 7.1532 7.1532 8.3551 8.3551 8.4582 8.4582 k = 0.0000 0.3980 0.3153 ( 3905 PWs) bands (ev): -26.6986 -26.6986 -26.6939 -26.6939 -12.2640 -12.2640 -12.0309 -12.0309 -10.2916 -10.2916 -10.2685 -10.2685 -10.0467 -10.0467 -10.0278 -10.0278 -9.9791 -9.9791 -9.9477 -9.9477 -2.9234 -2.9234 -2.6377 -2.6377 0.1135 0.1135 0.2701 0.2701 2.0149 2.0149 2.1739 2.1739 7.1083 7.1083 7.1532 7.1532 8.3551 8.3551 8.4582 8.4582 k = 0.0000 0.4035 0.3066 ( 3905 PWs) bands (ev): -26.6986 -26.6986 -26.6938 -26.6938 -12.2645 -12.2645 -12.0329 -12.0329 -10.2901 -10.2901 -10.2676 -10.2676 -10.0459 -10.0459 -10.0264 -10.0264 -9.9806 -9.9806 -9.9469 -9.9469 -2.9235 -2.9235 -2.6383 -2.6383 0.1094 0.1094 0.2651 0.2651 2.0144 2.0144 2.1766 2.1766 7.1159 7.1159 7.1516 7.1516 8.3598 8.3598 8.4549 8.4549 k = 0.0000 0.4091 0.2980 ( 3907 PWs) bands (ev): -26.6986 -26.6986 -26.6938 -26.6938 -12.2649 -12.2649 -12.0344 -12.0344 -10.2890 -10.2890 -10.2669 -10.2669 -10.0453 -10.0453 -10.0252 -10.0252 -9.9819 -9.9819 -9.9464 -9.9464 -2.9236 -2.9236 -2.6387 -2.6387 0.1062 0.1062 0.2612 0.2612 2.0140 2.0140 2.1788 2.1788 7.1201 7.1201 7.1520 7.1520 8.3639 8.3639 8.4520 8.4520 k = 0.0000 0.4146 0.2893 ( 3903 PWs) bands (ev): -26.6986 -26.6986 -26.6938 -26.6938 -12.2652 -12.2652 -12.0356 -12.0356 -10.2882 -10.2882 -10.2664 -10.2664 -10.0449 -10.0449 -10.0241 -10.0241 -9.9829 -9.9829 -9.9459 -9.9459 -2.9236 -2.9236 -2.6391 -2.6391 0.1039 0.1039 0.2584 0.2584 2.0138 2.0138 2.1804 2.1804 7.1218 7.1218 7.1535 7.1535 8.3671 8.3671 8.4497 8.4497 k = 0.0000 0.4201 0.2807 ( 3905 PWs) bands (ev): -26.6986 -26.6986 -26.6937 -26.6937 -12.2653 -12.2653 -12.0362 -12.0362 -10.2877 -10.2877 -10.2661 -10.2661 -10.0447 -10.0447 -10.0235 -10.0235 -9.9835 -9.9835 -9.9457 -9.9457 -2.9236 -2.9236 -2.6393 -2.6393 0.1025 0.1025 0.2567 0.2567 2.0136 2.0136 2.1814 2.1814 7.1223 7.1223 7.1549 7.1549 8.3691 8.3691 8.4482 8.4482 k = 0.0000 0.4256 0.2721 ( 3906 PWs) bands (ev): -26.6986 -26.6986 -26.6937 -26.6937 -12.2654 -12.2654 -12.0364 -12.0364 -10.2875 -10.2875 -10.2660 -10.2660 -10.0446 -10.0446 -10.0232 -10.0232 -9.9838 -9.9838 -9.9456 -9.9456 -2.9236 -2.9236 -2.6393 -2.6393 0.1021 0.1021 0.2561 0.2561 2.0136 2.0136 2.1817 2.1817 7.1224 7.1224 7.1555 7.1555 8.3698 8.3698 8.4477 8.4477 k = 0.0000 0.4256 0.2721 ( 3906 PWs) bands (ev): -26.6986 -26.6986 -26.6937 -26.6937 -12.2654 -12.2654 -12.0364 -12.0364 -10.2875 -10.2875 -10.2660 -10.2660 -10.0446 -10.0446 -10.0232 -10.0232 -9.9838 -9.9838 -9.9456 -9.9456 -2.9236 -2.9236 -2.6393 -2.6393 0.1021 0.1021 0.2561 0.2561 2.0136 2.0136 2.1817 2.1817 7.1224 7.1224 7.1555 7.1555 8.3698 8.3698 8.4477 8.4477 k = 0.0122 0.4256 0.2721 ( 3910 PWs) bands (ev): -26.6986 -26.6986 -26.6937 -26.6937 -12.2649 -12.2649 -12.0361 -12.0361 -10.2877 -10.2877 -10.2661 -10.2661 -10.0448 -10.0448 -10.0234 -10.0234 -9.9840 -9.9840 -9.9458 -9.9458 -2.9246 -2.9246 -2.6407 -2.6407 0.1028 0.1028 0.2567 0.2567 2.0141 2.0141 2.1820 2.1820 7.1245 7.1245 7.1574 7.1574 8.3701 8.3701 8.4482 8.4482 k = 0.0244 0.4256 0.2721 ( 3912 PWs) bands (ev): -26.6985 -26.6985 -26.6937 -26.6937 -12.2636 -12.2636 -12.0352 -12.0352 -10.2880 -10.2880 -10.2666 -10.2666 -10.0454 -10.0454 -10.0240 -10.0240 -9.9848 -9.9848 -9.9465 -9.9465 -2.9278 -2.9278 -2.6447 -2.6447 0.1049 0.1049 0.2583 0.2583 2.0158 2.0158 2.1831 2.1831 7.1308 7.1308 7.1629 7.1629 8.3710 8.3710 8.4498 8.4498 k = 0.0366 0.4256 0.2721 ( 3910 PWs) bands (ev): -26.6984 -26.6984 -26.6936 -26.6936 -12.2615 -12.2615 -12.0336 -12.0336 -10.2887 -10.2887 -10.2672 -10.2672 -10.0463 -10.0463 -10.0250 -10.0250 -9.9861 -9.9861 -9.9476 -9.9476 -2.9329 -2.9329 -2.6514 -2.6514 0.1084 0.1084 0.2610 0.2610 2.0185 2.0185 2.1849 2.1849 7.1413 7.1413 7.1721 7.1721 8.3724 8.3724 8.4522 8.4522 k = 0.0488 0.4256 0.2721 ( 3912 PWs) bands (ev): -26.6983 -26.6983 -26.6934 -26.6934 -12.2584 -12.2584 -12.0313 -12.0313 -10.2896 -10.2896 -10.2682 -10.2682 -10.0477 -10.0477 -10.0264 -10.0264 -9.9879 -9.9879 -9.9490 -9.9490 -2.9401 -2.9401 -2.6607 -2.6607 0.1132 0.1132 0.2647 0.2647 2.0223 2.0223 2.1873 2.1873 7.1558 7.1558 7.1849 7.1849 8.3743 8.3743 8.4556 8.4556 k = 0.0610 0.4256 0.2721 ( 3920 PWs) bands (ev): -26.6981 -26.6981 -26.6933 -26.6933 -12.2546 -12.2546 -12.0285 -12.0285 -10.2907 -10.2907 -10.2694 -10.2694 -10.0494 -10.0494 -10.0281 -10.0281 -9.9902 -9.9902 -9.9510 -9.9510 -2.9491 -2.9491 -2.6725 -2.6725 0.1193 0.1193 0.2695 0.2695 2.0271 2.0271 2.1905 2.1905 7.1744 7.1744 7.2011 7.2011 8.3767 8.3767 8.4598 8.4598 k = 0.0732 0.4256 0.2721 ( 3928 PWs) bands (ev): -26.6978 -26.6978 -26.6931 -26.6931 -12.2499 -12.2499 -12.0250 -12.0250 -10.2922 -10.2922 -10.2710 -10.2710 -10.0515 -10.0515 -10.0301 -10.0301 -9.9930 -9.9930 -9.9532 -9.9532 -2.9601 -2.9601 -2.6866 -2.6866 0.1267 0.1267 0.2752 0.2752 2.0329 2.0329 2.1943 2.1943 7.1969 7.1969 7.2206 7.2206 8.3794 8.3794 8.4646 8.4646 k = 0.0854 0.4256 0.2721 ( 3928 PWs) bands (ev): -26.6975 -26.6975 -26.6928 -26.6928 -12.2443 -12.2443 -12.0209 -12.0209 -10.2939 -10.2939 -10.2728 -10.2728 -10.0538 -10.0538 -10.0324 -10.0324 -9.9963 -9.9963 -9.9559 -9.9559 -2.9728 -2.9728 -2.7031 -2.7031 0.1352 0.1352 0.2819 0.2819 2.0398 2.0398 2.1987 2.1987 7.2231 7.2231 7.2433 7.2433 8.3824 8.3824 8.4699 8.4699 k = 0.0976 0.4256 0.2721 ( 3934 PWs) bands (ev): -26.6972 -26.6972 -26.6926 -26.6926 -12.2380 -12.2380 -12.0163 -12.0163 -10.2959 -10.2959 -10.2750 -10.2750 -10.0565 -10.0565 -10.0350 -10.0350 -10.0000 -10.0000 -9.9590 -9.9590 -2.9871 -2.9871 -2.7217 -2.7217 0.1448 0.1448 0.2894 0.2894 2.0476 2.0476 2.2038 2.2038 7.2528 7.2528 7.2689 7.2689 8.3855 8.3855 8.4756 8.4756 k = 0.1098 0.4256 0.2721 ( 3938 PWs) bands (ev): -26.6968 -26.6968 -26.6923 -26.6923 -12.2309 -12.2309 -12.0111 -12.0111 -10.2982 -10.2982 -10.2774 -10.2774 -10.0595 -10.0595 -10.0379 -10.0379 -10.0042 -10.0042 -9.9624 -9.9624 -3.0030 -3.0030 -2.7423 -2.7423 0.1554 0.1554 0.2977 0.2977 2.0563 2.0563 2.2095 2.2095 7.2858 7.2858 7.2972 7.2972 8.3887 8.3887 8.4814 8.4814 k = 0.1220 0.4256 0.2721 ( 3938 PWs) bands (ev): -26.6964 -26.6964 -26.6919 -26.6919 -12.2230 -12.2230 -12.0054 -12.0054 -10.3008 -10.3008 -10.2802 -10.2802 -10.0628 -10.0628 -10.0410 -10.0410 -10.0088 -10.0088 -9.9661 -9.9661 -3.0203 -3.0203 -2.7646 -2.7646 0.1670 0.1670 0.3067 0.3067 2.0659 2.0659 2.2157 2.2157 7.3220 7.3220 7.3281 7.3281 8.3917 8.3917 8.4871 8.4871 k = 0.1341 0.4256 0.2721 ( 3942 PWs) bands (ev): -26.6960 -26.6960 -26.6916 -26.6916 -12.2143 -12.2143 -11.9993 -11.9993 -10.3037 -10.3037 -10.2833 -10.2833 -10.0663 -10.0663 -10.0442 -10.0442 -10.0137 -10.0137 -9.9701 -9.9701 -3.0388 -3.0388 -2.7887 -2.7887 0.1794 0.1794 0.3164 0.3164 2.0763 2.0763 2.2225 2.2225 7.3602 7.3602 7.3621 7.3621 8.3945 8.3945 8.4925 8.4925 k = 0.1463 0.4256 0.2721 ( 3942 PWs) bands (ev): -26.6955 -26.6955 -26.6912 -26.6912 -12.2050 -12.2050 -11.9926 -11.9926 -10.3070 -10.3070 -10.2867 -10.2867 -10.0700 -10.0700 -10.0476 -10.0476 -10.0190 -10.0190 -9.9743 -9.9743 -3.0584 -3.0584 -2.8142 -2.8142 0.1925 0.1925 0.3266 0.3266 2.0874 2.0874 2.2298 2.2298 7.3958 7.3958 7.4031 7.4031 8.3970 8.3970 8.4974 8.4974 k = 0.1585 0.4256 0.2721 ( 3942 PWs) bands (ev): -26.6950 -26.6950 -26.6908 -26.6908 -12.1950 -12.1950 -11.9856 -11.9856 -10.3105 -10.3105 -10.2904 -10.2904 -10.0740 -10.0740 -10.0512 -10.0512 -10.0246 -10.0246 -9.9788 -9.9788 -3.0790 -3.0790 -2.8410 -2.8410 0.2062 0.2062 0.3374 0.3374 2.0993 2.0993 2.2375 2.2375 7.4326 7.4326 7.4471 7.4471 8.3989 8.3989 8.5016 8.5016 k = 0.1707 0.4256 0.2721 ( 3948 PWs) bands (ev): -26.6945 -26.6945 -26.6903 -26.6903 -12.1843 -12.1843 -11.9781 -11.9781 -10.3144 -10.3144 -10.2945 -10.2945 -10.0782 -10.0782 -10.0548 -10.0548 -10.0304 -10.0304 -9.9835 -9.9835 -3.1004 -3.1004 -2.8689 -2.8689 0.2205 0.2205 0.3486 0.3486 2.1117 2.1117 2.2457 2.2457 7.4707 7.4707 7.4933 7.4933 8.4002 8.4002 8.5049 8.5049 k = 0.1829 0.4256 0.2721 ( 3950 PWs) bands (ev): -26.6940 -26.6940 -26.6899 -26.6899 -12.1730 -12.1730 -11.9703 -11.9703 -10.3187 -10.3187 -10.2989 -10.2989 -10.0826 -10.0826 -10.0586 -10.0586 -10.0363 -10.0363 -9.9884 -9.9884 -3.1224 -3.1224 -2.8978 -2.8978 0.2352 0.2352 0.3601 0.3601 2.1248 2.1248 2.2542 2.2542 7.5099 7.5099 7.5411 7.5411 8.4009 8.4009 8.5070 8.5070 k = 0.1951 0.4256 0.2721 ( 3948 PWs) bands (ev): -26.6934 -26.6934 -26.6894 -26.6894 -12.1612 -12.1612 -11.9623 -11.9623 -10.3232 -10.3232 -10.3036 -10.3036 -10.0872 -10.0872 -10.0626 -10.0626 -10.0422 -10.0422 -9.9933 -9.9933 -3.1449 -3.1449 -2.9273 -2.9273 0.2503 0.2503 0.3718 0.3718 2.1383 2.1383 2.2630 2.2630 7.5501 7.5501 7.5904 7.5904 8.4007 8.4007 8.5079 8.5079 k = 0.2073 0.4256 0.2721 ( 3946 PWs) bands (ev): -26.6928 -26.6928 -26.6889 -26.6889 -12.1488 -12.1488 -11.9540 -11.9540 -10.3280 -10.3280 -10.3087 -10.3087 -10.0920 -10.0920 -10.0669 -10.0669 -10.0479 -10.0479 -9.9983 -9.9983 -3.1677 -3.1677 -2.9574 -2.9574 0.2657 0.2657 0.3837 0.3837 2.1523 2.1523 2.2722 2.2722 7.5908 7.5908 7.6408 7.6408 8.3997 8.3997 8.5075 8.5075 k = 0.2195 0.4256 0.2721 ( 3948 PWs) bands (ev): -26.6922 -26.6922 -26.6885 -26.6885 -12.1360 -12.1360 -11.9455 -11.9455 -10.3332 -10.3332 -10.3140 -10.3140 -10.0970 -10.0970 -10.0716 -10.0716 -10.0532 -10.0532 -10.0034 -10.0034 -3.1906 -3.1906 -2.9879 -2.9879 0.2812 0.2812 0.3957 0.3957 2.1666 2.1666 2.2815 2.2815 7.6318 7.6318 7.6920 7.6920 8.3978 8.3978 8.5056 8.5056 k = 0.2317 0.4256 0.2721 ( 3944 PWs) bands (ev): -26.6916 -26.6916 -26.6880 -26.6880 -12.1227 -12.1227 -11.9369 -11.9369 -10.3385 -10.3385 -10.3196 -10.3196 -10.1022 -10.1022 -10.0768 -10.0768 -10.0579 -10.0579 -10.0084 -10.0084 -3.2136 -3.2136 -3.0186 -3.0186 0.2969 0.2969 0.4076 0.4076 2.1811 2.1811 2.2910 2.2910 7.6730 7.6730 7.7435 7.7435 8.3951 8.3951 8.5022 8.5022 k = 0.2439 0.4256 0.2721 ( 3942 PWs) bands (ev): -26.6910 -26.6910 -26.6875 -26.6875 -12.1090 -12.1090 -11.9282 -11.9282 -10.3441 -10.3441 -10.3254 -10.3254 -10.1076 -10.1076 -10.0827 -10.0827 -10.0620 -10.0620 -10.0133 -10.0133 -3.2364 -3.2364 -3.0493 -3.0493 0.3126 0.3126 0.4195 0.4195 2.1959 2.1959 2.3006 2.3006 7.7142 7.7142 7.7951 7.7951 8.3915 8.3915 8.4973 8.4973 k = 0.2561 0.4256 0.2721 ( 3946 PWs) bands (ev): -26.6904 -26.6904 -26.6870 -26.6870 -12.0950 -12.0950 -11.9195 -11.9195 -10.3499 -10.3499 -10.3315 -10.3315 -10.1133 -10.1133 -10.0890 -10.0890 -10.0654 -10.0654 -10.0181 -10.0181 -3.2590 -3.2590 -3.0799 -3.0799 0.3282 0.3282 0.4312 0.4312 2.2108 2.2108 2.3102 2.3102 7.7550 7.7550 7.8465 7.8465 8.3871 8.3871 8.4910 8.4910 k = 0.2683 0.4256 0.2721 ( 3948 PWs) bands (ev): -26.6897 -26.6897 -26.6865 -26.6865 -12.0808 -12.0808 -11.9109 -11.9109 -10.3559 -10.3559 -10.3377 -10.3377 -10.1191 -10.1191 -10.0958 -10.0958 -10.0682 -10.0682 -10.0228 -10.0228 -3.2811 -3.2811 -3.1102 -3.1102 0.3437 0.3437 0.4426 0.4426 2.2257 2.2257 2.3199 2.3199 7.7954 7.7954 7.8971 7.8971 8.3819 8.3819 8.4834 8.4834 k = 0.2805 0.4256 0.2721 ( 3944 PWs) bands (ev): -26.6891 -26.6891 -26.6860 -26.6860 -12.0663 -12.0663 -11.9025 -11.9025 -10.3619 -10.3619 -10.3441 -10.3441 -10.1251 -10.1251 -10.1028 -10.1028 -10.0705 -10.0705 -10.0272 -10.0272 -3.3027 -3.3027 -3.1400 -3.1400 0.3590 0.3590 0.4538 0.4538 2.2405 2.2405 2.3294 2.3294 7.8352 7.8352 7.9468 7.9468 8.3761 8.3761 8.4746 8.4746 k = 0.2927 0.4256 0.2721 ( 3942 PWs) bands (ev): -26.6885 -26.6885 -26.6855 -26.6855 -12.0517 -12.0517 -11.8942 -11.8942 -10.3680 -10.3680 -10.3506 -10.3506 -10.1312 -10.1312 -10.1099 -10.1099 -10.0724 -10.0724 -10.0315 -10.0315 -3.3236 -3.3236 -3.1693 -3.1693 0.3740 0.3740 0.4646 0.4646 2.2552 2.2552 2.3388 2.3388 7.8743 7.8743 7.9951 7.9951 8.3698 8.3698 8.4648 8.4648 k = 0.3049 0.4256 0.2721 ( 3944 PWs) bands (ev): -26.6879 -26.6879 -26.6851 -26.6851 -12.0370 -12.0370 -11.8862 -11.8862 -10.3741 -10.3741 -10.3571 -10.3571 -10.1373 -10.1373 -10.1170 -10.1170 -10.0740 -10.0740 -10.0355 -10.0355 -3.3436 -3.3436 -3.1979 -3.1979 0.3887 0.3887 0.4749 0.4749 2.2696 2.2696 2.3480 2.3480 7.9126 7.9126 8.0417 8.0417 8.3631 8.3631 8.4541 8.4541 k = 0.3171 0.4256 0.2721 ( 3946 PWs) bands (ev): -26.6873 -26.6873 -26.6847 -26.6847 -12.0224 -12.0224 -11.8786 -11.8786 -10.3801 -10.3801 -10.3637 -10.3637 -10.1435 -10.1435 -10.1242 -10.1242 -10.0753 -10.0753 -10.0393 -10.0393 -3.3628 -3.3628 -3.2257 -3.2257 0.4030 0.4030 0.4846 0.4846 2.2838 2.2838 2.3569 2.3569 7.9500 7.9500 8.0863 8.0863 8.3561 8.3561 8.4428 8.4428 k = 0.3293 0.4256 0.2721 ( 3944 PWs) bands (ev): -26.6867 -26.6867 -26.6842 -26.6842 -12.0078 -12.0078 -11.8714 -11.8714 -10.3860 -10.3860 -10.3702 -10.3702 -10.1496 -10.1496 -10.1312 -10.1312 -10.0763 -10.0763 -10.0428 -10.0428 -3.3808 -3.3808 -3.2525 -3.2525 0.4169 0.4169 0.4939 0.4939 2.2976 2.2976 2.3655 2.3655 7.9864 7.9864 8.1285 8.1285 8.3490 8.3490 8.4311 8.4311 k = 0.3415 0.4256 0.2721 ( 3944 PWs) bands (ev): -26.6862 -26.6862 -26.6838 -26.6838 -11.9933 -11.9933 -11.8647 -11.8647 -10.3918 -10.3918 -10.3766 -10.3766 -10.1556 -10.1556 -10.1381 -10.1381 -10.0770 -10.0770 -10.0461 -10.0461 -3.3978 -3.3978 -3.2782 -3.2782 0.4302 0.4302 0.5025 0.5025 2.3110 2.3110 2.3736 2.3736 8.0217 8.0217 8.1679 8.1679 8.3420 8.3420 8.4191 8.4191 k = 0.3537 0.4256 0.2721 ( 3938 PWs) bands (ev): -26.6856 -26.6856 -26.6834 -26.6834 -11.9790 -11.9790 -11.8586 -11.8586 -10.3974 -10.3974 -10.3828 -10.3828 -10.1613 -10.1613 -10.1449 -10.1449 -10.0776 -10.0776 -10.0492 -10.0492 -3.4135 -3.4135 -3.3029 -3.3029 0.4431 0.4431 0.5104 0.5104 2.3238 2.3238 2.3813 2.3813 8.0558 8.0558 8.2042 8.2042 8.3351 8.3351 8.4073 8.4073 k = 0.3659 0.4256 0.2721 ( 3934 PWs) bands (ev): -26.6851 -26.6851 -26.6831 -26.6831 -11.9651 -11.9651 -11.8531 -11.8531 -10.4027 -10.4027 -10.3889 -10.3889 -10.1668 -10.1668 -10.1514 -10.1514 -10.0779 -10.0779 -10.0520 -10.0520 -3.4279 -3.4279 -3.3262 -3.3262 0.4553 0.4553 0.5176 0.5176 2.3361 2.3361 2.3885 2.3885 8.0886 8.0886 8.2369 8.2369 8.3286 8.3286 8.3959 8.3959 k = 0.3780 0.4256 0.2721 ( 3938 PWs) bands (ev): -26.6846 -26.6846 -26.6828 -26.6828 -11.9515 -11.9515 -11.8484 -11.8484 -10.4076 -10.4076 -10.3947 -10.3947 -10.1720 -10.1720 -10.1576 -10.1576 -10.0781 -10.0781 -10.0547 -10.0547 -3.4409 -3.4409 -3.3482 -3.3482 0.4670 0.4670 0.5240 0.5240 2.3477 2.3477 2.3950 2.3950 8.1201 8.1201 8.2655 8.2655 8.3227 8.3227 8.3854 8.3854 k = 0.3902 0.4256 0.2721 ( 3932 PWs) bands (ev): -26.6841 -26.6841 -26.6825 -26.6825 -11.9383 -11.9383 -11.8444 -11.8444 -10.4122 -10.4122 -10.4002 -10.4002 -10.1768 -10.1768 -10.1635 -10.1635 -10.0781 -10.0781 -10.0571 -10.0571 -3.4524 -3.4524 -3.3688 -3.3688 0.4779 0.4779 0.5296 0.5296 2.3586 2.3586 2.4010 2.4010 8.1501 8.1501 8.2890 8.2890 8.3176 8.3176 8.3766 8.3766 k = 0.4024 0.4256 0.2721 ( 3930 PWs) bands (ev): -26.6837 -26.6837 -26.6822 -26.6822 -11.9257 -11.9257 -11.8413 -11.8413 -10.4163 -10.4163 -10.4054 -10.4054 -10.1811 -10.1811 -10.1691 -10.1691 -10.0779 -10.0779 -10.0594 -10.0594 -3.4624 -3.4624 -3.3880 -3.3880 0.4881 0.4881 0.5344 0.5344 2.3687 2.3687 2.4062 2.4062 8.1783 8.1783 8.3057 8.3057 8.3137 8.3137 8.3709 8.3709 k = 0.4146 0.4256 0.2721 ( 3926 PWs) bands (ev): -26.6833 -26.6833 -26.6820 -26.6820 -11.9137 -11.9137 -11.8391 -11.8391 -10.4200 -10.4200 -10.4102 -10.4102 -10.1849 -10.1849 -10.1742 -10.1742 -10.0776 -10.0776 -10.0615 -10.0615 -3.4707 -3.4707 -3.4056 -3.4056 0.4976 0.4976 0.5383 0.5383 2.3780 2.3780 2.4107 2.4107 8.2043 8.2043 8.3101 8.3101 8.3151 8.3151 8.3703 8.3703 k = 0.4268 0.4256 0.2721 ( 3926 PWs) bands (ev): -26.6830 -26.6830 -26.6818 -26.6818 -11.9023 -11.9023 -11.8378 -11.8378 -10.4232 -10.4232 -10.4146 -10.4146 -10.1882 -10.1882 -10.1789 -10.1789 -10.0772 -10.0772 -10.0634 -10.0634 -3.4775 -3.4775 -3.4215 -3.4215 0.5062 0.5062 0.5414 0.5414 2.3865 2.3865 2.4144 2.4144 8.2275 8.2275 8.3096 8.3096 8.3156 8.3156 8.3742 8.3742 k = 0.4390 0.4256 0.2721 ( 3926 PWs) bands (ev): -26.6826 -26.6826 -26.6817 -26.6817 -11.8917 -11.8917 -11.8376 -11.8376 -10.4258 -10.4258 -10.4185 -10.4185 -10.1910 -10.1910 -10.1830 -10.1830 -10.0766 -10.0766 -10.0652 -10.0652 -3.4825 -3.4825 -3.4359 -3.4359 0.5141 0.5141 0.5435 0.5435 2.3941 2.3941 2.4172 2.4172 8.2468 8.2468 8.3100 8.3100 8.3137 8.3137 8.3792 8.3792 k = 0.4512 0.4256 0.2721 ( 3924 PWs) bands (ev): -26.6823 -26.6823 -26.6816 -26.6816 -11.8819 -11.8819 -11.8383 -11.8383 -10.4278 -10.4278 -10.4219 -10.4219 -10.1931 -10.1931 -10.1866 -10.1866 -10.0760 -10.0760 -10.0668 -10.0668 -3.4858 -3.4858 -3.4485 -3.4485 0.5211 0.5211 0.5448 0.5448 2.4007 2.4007 2.4192 2.4192 8.2610 8.2610 8.3053 8.3053 8.3194 8.3194 8.3825 8.3825 k = 0.4634 0.4256 0.2721 ( 3924 PWs) bands (ev): -26.6821 -26.6821 -26.6815 -26.6815 -11.8730 -11.8730 -11.8402 -11.8402 -10.4292 -10.4292 -10.4247 -10.4247 -10.1945 -10.1945 -10.1897 -10.1897 -10.0752 -10.0752 -10.0684 -10.0684 -3.4874 -3.4874 -3.4594 -3.4594 0.5273 0.5273 0.5450 0.5450 2.4065 2.4065 2.4202 2.4202 8.2702 8.2702 8.2996 8.2996 8.3299 8.3299 8.3830 8.3830 k = 0.4756 0.4256 0.2721 ( 3926 PWs) bands (ev): -26.6819 -26.6819 -26.6815 -26.6815 -11.8650 -11.8650 -11.8430 -11.8430 -10.4300 -10.4300 -10.4270 -10.4270 -10.1954 -10.1954 -10.1921 -10.1921 -10.0743 -10.0743 -10.0698 -10.0698 -3.4872 -3.4872 -3.4685 -3.4685 0.5325 0.5325 0.5444 0.5444 2.4112 2.4112 2.4204 2.4204 8.2760 8.2760 8.2941 8.2941 8.3425 8.3425 8.3804 8.3804 k = 0.4878 0.4256 0.2721 ( 3920 PWs) bands (ev): -26.6817 -26.6817 -26.6815 -26.6815 -11.8580 -11.8580 -11.8470 -11.8470 -10.4302 -10.4302 -10.4287 -10.4287 -10.1955 -10.1955 -10.1939 -10.1939 -10.0733 -10.0733 -10.0710 -10.0710 -3.4852 -3.4852 -3.4759 -3.4759 0.5369 0.5369 0.5428 0.5428 2.4150 2.4150 2.4195 2.4195 8.2804 8.2804 8.2891 8.2891 8.3550 8.3550 8.3746 8.3746 k = 0.5000 0.4256 0.2721 ( 3924 PWs) bands (ev): -26.6816 -26.6816 -26.6816 -26.6816 -11.8520 -11.8520 -11.8520 -11.8520 -10.4298 -10.4298 -10.4298 -10.4298 -10.1950 -10.1950 -10.1950 -10.1950 -10.0722 -10.0722 -10.0722 -10.0722 -3.4815 -3.4815 -3.4815 -3.4815 0.5403 0.5403 0.5403 0.5403 2.4177 2.4177 2.4177 2.4177 8.2846 8.2846 8.2846 8.2846 8.3660 8.3660 8.3660 8.3660 k = 0.5000 0.4256 0.2721 ( 3924 PWs) bands (ev): -26.6816 -26.6816 -26.6816 -26.6816 -11.8520 -11.8520 -11.8520 -11.8520 -10.4298 -10.4298 -10.4298 -10.4298 -10.1950 -10.1950 -10.1950 -10.1950 -10.0722 -10.0722 -10.0722 -10.0722 -3.4815 -3.4815 -3.4815 -3.4815 0.5403 0.5403 0.5403 0.5403 2.4177 2.4177 2.4177 2.4177 8.2846 8.2846 8.2846 8.2846 8.3660 8.3660 8.3660 8.3660 k = 0.5000 0.4312 0.2634 ( 3926 PWs) bands (ev): -26.6816 -26.6816 -26.6816 -26.6816 -11.8520 -11.8520 -11.8519 -11.8519 -10.4299 -10.4299 -10.4296 -10.4296 -10.1952 -10.1952 -10.1948 -10.1948 -10.0724 -10.0724 -10.0723 -10.0723 -3.4816 -3.4816 -3.4815 -3.4815 0.5407 0.5407 0.5407 0.5407 2.4178 2.4178 2.4178 2.4178 8.2547 8.2547 8.2560 8.2560 8.3944 8.3944 8.3958 8.3958 k = 0.5000 0.4367 0.2548 ( 3924 PWs) bands (ev): -26.6816 -26.6816 -26.6816 -26.6816 -11.8519 -11.8519 -11.8518 -11.8518 -10.4301 -10.4301 -10.4295 -10.4295 -10.1952 -10.1952 -10.1944 -10.1944 -10.0727 -10.0727 -10.0724 -10.0724 -3.4818 -3.4818 -3.4817 -3.4817 0.5417 0.5417 0.5417 0.5417 2.4180 2.4180 2.4181 2.4181 8.2040 8.2040 8.2053 8.2053 8.4446 8.4446 8.4463 8.4463 k = 0.5000 0.4422 0.2461 ( 3922 PWs) bands (ev): -26.6816 -26.6816 -26.6816 -26.6816 -11.8517 -11.8517 -11.8515 -11.8515 -10.4303 -10.4303 -10.4294 -10.4294 -10.1951 -10.1951 -10.1939 -10.1939 -10.0733 -10.0733 -10.0728 -10.0728 -3.4821 -3.4821 -3.4819 -3.4819 0.5434 0.5434 0.5435 0.5435 2.4183 2.4183 2.4184 2.4184 8.1501 8.1501 8.1514 8.1514 8.4976 8.4976 8.4994 8.4994 k = 0.5000 0.4478 0.2375 ( 3928 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8515 -11.8515 -11.8513 -11.8513 -10.4306 -10.4306 -10.4293 -10.4293 -10.1949 -10.1949 -10.1933 -10.1933 -10.0740 -10.0740 -10.0733 -10.0733 -3.4826 -3.4826 -3.4824 -3.4824 0.5458 0.5458 0.5459 0.5459 2.4188 2.4188 2.4189 2.4189 8.0958 8.0958 8.0970 8.0970 8.5503 8.5503 8.5522 8.5522 k = 0.5000 0.4533 0.2288 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8512 -11.8512 -11.8509 -11.8509 -10.4308 -10.4308 -10.4292 -10.4292 -10.1947 -10.1947 -10.1925 -10.1925 -10.0749 -10.0749 -10.0739 -10.0739 -3.4833 -3.4833 -3.4829 -3.4829 0.5488 0.5488 0.5490 0.5490 2.4194 2.4194 2.4195 2.4195 8.0419 8.0419 8.0430 8.0430 8.6013 8.6013 8.6032 8.6032 k = 0.5000 0.4533 0.2288 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8512 -11.8512 -11.8509 -11.8509 -10.4308 -10.4308 -10.4292 -10.4292 -10.1947 -10.1947 -10.1925 -10.1925 -10.0749 -10.0749 -10.0739 -10.0739 -3.4833 -3.4833 -3.4829 -3.4829 0.5488 0.5488 0.5490 0.5490 2.4194 2.4194 2.4195 2.4195 8.0419 8.0419 8.0430 8.0430 8.6013 8.6013 8.6032 8.6032 k = 0.5000 0.4521 0.2170 ( 3930 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8497 -11.8497 -11.8494 -11.8494 -10.4322 -10.4322 -10.4296 -10.4296 -10.1952 -10.1952 -10.1919 -10.1919 -10.0767 -10.0767 -10.0755 -10.0755 -3.4829 -3.4829 -3.4826 -3.4826 0.5541 0.5541 0.5543 0.5543 2.4203 2.4203 2.4205 2.4205 7.9725 7.9725 7.9736 7.9736 8.6749 8.6749 8.6769 8.6769 k = 0.5000 0.4509 0.2052 ( 3930 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8479 -11.8479 -11.8475 -11.8475 -10.4337 -10.4337 -10.4301 -10.4301 -10.1957 -10.1957 -10.1912 -10.1912 -10.0788 -10.0788 -10.0775 -10.0775 -3.4824 -3.4824 -3.4822 -3.4822 0.5606 0.5606 0.5608 0.5608 2.4214 2.4214 2.4216 2.4216 7.9046 7.9046 7.9057 7.9057 8.7471 8.7471 8.7492 8.7492 k = 0.5000 0.4497 0.1933 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8457 -11.8457 -11.8453 -11.8453 -10.4354 -10.4354 -10.4309 -10.4309 -10.1962 -10.1962 -10.1906 -10.1906 -10.0814 -10.0814 -10.0798 -10.0798 -3.4819 -3.4819 -3.4817 -3.4817 0.5682 0.5682 0.5684 0.5684 2.4227 2.4227 2.4229 2.4229 7.8385 7.8385 7.8396 7.8396 8.8168 8.8168 8.8191 8.8191 k = 0.5000 0.4485 0.1815 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8433 -11.8433 -11.8428 -11.8428 -10.4371 -10.4371 -10.4317 -10.4317 -10.1967 -10.1967 -10.1900 -10.1900 -10.0843 -10.0843 -10.0824 -10.0824 -3.4814 -3.4814 -3.4813 -3.4813 0.5769 0.5769 0.5771 0.5771 2.4241 2.4241 2.4243 2.4243 7.7744 7.7744 7.7755 7.7755 8.8824 8.8824 8.8849 8.8849 k = 0.5000 0.4473 0.1697 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8406 -11.8406 -11.8400 -11.8400 -10.4389 -10.4389 -10.4328 -10.4328 -10.1973 -10.1973 -10.1895 -10.1895 -10.0875 -10.0875 -10.0852 -10.0852 -3.4809 -3.4809 -3.4807 -3.4807 0.5865 0.5865 0.5868 0.5868 2.4257 2.4257 2.4259 2.4259 7.7126 7.7126 7.7137 7.7137 8.9415 8.9415 8.9443 8.9443 k = 0.5000 0.4461 0.1578 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8377 -11.8377 -11.8370 -11.8370 -10.4407 -10.4407 -10.4339 -10.4339 -10.1979 -10.1979 -10.1890 -10.1890 -10.0908 -10.0908 -10.0882 -10.0882 -3.4803 -3.4803 -3.4802 -3.4802 0.5969 0.5969 0.5972 0.5972 2.4273 2.4273 2.4276 2.4276 7.6533 7.6533 7.6544 7.6544 8.9902 8.9902 8.9934 8.9934 k = 0.5000 0.4449 0.1460 ( 3940 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8346 -11.8346 -11.8339 -11.8339 -10.4426 -10.4426 -10.4352 -10.4352 -10.1985 -10.1985 -10.1887 -10.1887 -10.0943 -10.0943 -10.0912 -10.0912 -3.4796 -3.4796 -3.4796 -3.4796 0.6079 0.6079 0.6083 0.6083 2.4290 2.4290 2.4293 2.4293 7.5966 7.5966 7.5977 7.5977 9.0227 9.0227 9.0262 9.0262 k = 0.5000 0.4437 0.1342 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8313 -11.8313 -11.8306 -11.8306 -10.4445 -10.4445 -10.4366 -10.4366 -10.1992 -10.1992 -10.1885 -10.1885 -10.0979 -10.0979 -10.0944 -10.0944 -3.4790 -3.4790 -3.4789 -3.4789 0.6195 0.6195 0.6199 0.6199 2.4308 2.4308 2.4311 2.4311 7.5428 7.5428 7.5438 7.5438 9.0332 9.0332 9.0367 9.0367 k = 0.5000 0.4425 0.1224 ( 3938 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8280 -11.8280 -11.8273 -11.8273 -10.4463 -10.4463 -10.4381 -10.4381 -10.1999 -10.1999 -10.1885 -10.1885 -10.1014 -10.1014 -10.0975 -10.0975 -3.4784 -3.4784 -3.4783 -3.4783 0.6315 0.6315 0.6318 0.6318 2.4327 2.4327 2.4329 2.4329 7.4918 7.4918 7.4928 7.4928 9.0213 9.0213 9.0245 9.0245 k = 0.5000 0.4413 0.1105 ( 3942 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8246 -11.8246 -11.8238 -11.8238 -10.4481 -10.4481 -10.4397 -10.4397 -10.2007 -10.2007 -10.1887 -10.1887 -10.1049 -10.1049 -10.1005 -10.1005 -3.4777 -3.4777 -3.4777 -3.4777 0.6436 0.6436 0.6439 0.6439 2.4345 2.4345 2.4347 2.4347 7.4439 7.4439 7.4449 7.4449 8.9928 8.9928 8.9956 8.9956 k = 0.5000 0.4401 0.0987 ( 3944 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8212 -11.8212 -11.8204 -11.8204 -10.4498 -10.4498 -10.4414 -10.4414 -10.2016 -10.2016 -10.1891 -10.1891 -10.1082 -10.1082 -10.1035 -10.1035 -3.4771 -3.4771 -3.4771 -3.4771 0.6557 0.6557 0.6560 0.6560 2.4363 2.4363 2.4365 2.4365 7.3993 7.3993 7.4001 7.4001 8.9550 8.9550 8.9575 8.9575 k = 0.5000 0.4389 0.0869 ( 3950 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8178 -11.8178 -11.8171 -11.8171 -10.4515 -10.4515 -10.4431 -10.4431 -10.2025 -10.2025 -10.1898 -10.1898 -10.1112 -10.1112 -10.1063 -10.1063 -3.4765 -3.4765 -3.4764 -3.4764 0.6677 0.6677 0.6680 0.6680 2.4381 2.4381 2.4383 2.4383 7.3578 7.3578 7.3587 7.3587 8.9132 8.9132 8.9153 8.9153 k = 0.5000 0.4377 0.0750 ( 3946 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8145 -11.8145 -11.8138 -11.8138 -10.4530 -10.4530 -10.4448 -10.4448 -10.2034 -10.2034 -10.1908 -10.1908 -10.1139 -10.1139 -10.1089 -10.1089 -3.4759 -3.4759 -3.4758 -3.4758 0.6794 0.6794 0.6797 0.6797 2.4398 2.4398 2.4400 2.4400 7.3198 7.3198 7.3206 7.3206 8.8704 8.8704 8.8723 8.8723 k = 0.5000 0.4365 0.0632 ( 3948 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8113 -11.8113 -11.8106 -11.8106 -10.4543 -10.4543 -10.4465 -10.4465 -10.2043 -10.2043 -10.1920 -10.1920 -10.1163 -10.1163 -10.1113 -10.1113 -3.4753 -3.4753 -3.4753 -3.4753 0.6905 0.6905 0.6908 0.6908 2.4414 2.4414 2.4416 2.4416 7.2852 7.2852 7.2859 7.2859 8.8288 8.8288 8.8304 8.8304 k = 0.5000 0.4353 0.0514 ( 3956 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8083 -11.8083 -11.8077 -11.8077 -10.4556 -10.4556 -10.4482 -10.4482 -10.2051 -10.2051 -10.1934 -10.1934 -10.1183 -10.1183 -10.1134 -10.1134 -3.4748 -3.4748 -3.4747 -3.4747 0.7010 0.7010 0.7013 0.7013 2.4429 2.4429 2.4431 2.4431 7.2541 7.2541 7.2548 7.2548 8.7895 8.7895 8.7908 8.7908 k = 0.5000 0.4341 0.0396 ( 3956 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8056 -11.8056 -11.8050 -11.8050 -10.4566 -10.4566 -10.4498 -10.4498 -10.2059 -10.2059 -10.1950 -10.1950 -10.1200 -10.1200 -10.1154 -10.1154 -3.4743 -3.4743 -3.4742 -3.4742 0.7107 0.7107 0.7110 0.7110 2.4442 2.4442 2.4444 2.4444 7.2266 7.2266 7.2272 7.2272 8.7533 8.7533 8.7545 8.7545 k = 0.5000 0.4329 0.0277 ( 3960 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.8031 -11.8031 -11.8026 -11.8026 -10.4575 -10.4575 -10.4514 -10.4514 -10.2065 -10.2065 -10.1967 -10.1967 -10.1213 -10.1213 -10.1171 -10.1171 -3.4738 -3.4738 -3.4738 -3.4738 0.7195 0.7195 0.7197 0.7197 2.4455 2.4455 2.4456 2.4456 7.2027 7.2027 7.2032 7.2032 8.7210 8.7210 8.7220 8.7220 k = 0.5000 0.4317 0.0159 ( 3960 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.8009 -11.8009 -11.8004 -11.8004 -10.4581 -10.4581 -10.4529 -10.4529 -10.2069 -10.2069 -10.1984 -10.1984 -10.1223 -10.1223 -10.1186 -10.1186 -3.4735 -3.4735 -3.4734 -3.4734 0.7271 0.7271 0.7273 0.7273 2.4465 2.4465 2.4466 2.4466 7.1824 7.1824 7.1829 7.1829 8.6929 8.6929 8.6937 8.6937 k = 0.5000 0.4304 0.0041 ( 3964 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7990 -11.7990 -11.7987 -11.7987 -10.4586 -10.4586 -10.4543 -10.4543 -10.2071 -10.2071 -10.2001 -10.2001 -10.1229 -10.1229 -10.1199 -10.1199 -3.4732 -3.4732 -3.4731 -3.4731 0.7335 0.7335 0.7337 0.7337 2.4474 2.4474 2.4475 2.4475 7.1658 7.1658 7.1662 7.1662 8.6695 8.6695 8.6701 8.6701 k = 0.5000 0.4292-0.0077 ( 3968 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7975 -11.7975 -11.7973 -11.7973 -10.4588 -10.4588 -10.4555 -10.4555 -10.2071 -10.2071 -10.2017 -10.2017 -10.1233 -10.1233 -10.1210 -10.1210 -3.4729 -3.4729 -3.4729 -3.4729 0.7386 0.7386 0.7388 0.7388 2.4481 2.4481 2.4482 2.4482 7.1529 7.1529 7.1532 7.1532 8.6510 8.6510 8.6515 8.6515 k = 0.5000 0.4280-0.0196 ( 3962 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7965 -11.7965 -11.7963 -11.7963 -10.4587 -10.4587 -10.4565 -10.4565 -10.2069 -10.2069 -10.2032 -10.2032 -10.1235 -10.1235 -10.1219 -10.1219 -3.4727 -3.4727 -3.4727 -3.4727 0.7424 0.7424 0.7424 0.7424 2.4486 2.4486 2.4487 2.4487 7.1437 7.1437 7.1438 7.1438 8.6377 8.6377 8.6380 8.6380 k = 0.5000 0.4268-0.0314 ( 3968 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7958 -11.7958 -11.7957 -11.7957 -10.4585 -10.4585 -10.4574 -10.4574 -10.2063 -10.2063 -10.2045 -10.2045 -10.1234 -10.1234 -10.1226 -10.1226 -3.4726 -3.4726 -3.4726 -3.4726 0.7446 0.7446 0.7447 0.7447 2.4489 2.4489 2.4490 2.4490 7.1381 7.1381 7.1382 7.1382 8.6297 8.6297 8.6298 8.6298 k = 0.5000 0.4256-0.0432 ( 3968 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7955 -11.7955 -11.7955 -11.7955 -10.4581 -10.4581 -10.4581 -10.4581 -10.2055 -10.2055 -10.2055 -10.2055 -10.1231 -10.1231 -10.1231 -10.1231 -3.4726 -3.4726 -3.4726 -3.4726 0.7454 0.7454 0.7454 0.7454 2.4491 2.4491 2.4491 2.4491 7.1363 7.1363 7.1363 7.1363 8.6270 8.6270 8.6270 8.6270 k = 0.5000 0.4256-0.0432 ( 3968 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.7955 -11.7955 -11.7955 -11.7955 -10.4581 -10.4581 -10.4581 -10.4581 -10.2055 -10.2055 -10.2055 -10.2055 -10.1231 -10.1231 -10.1231 -10.1231 -3.4726 -3.4726 -3.4726 -3.4726 0.7454 0.7454 0.7454 0.7454 2.4491 2.4491 2.4491 2.4491 7.1363 7.1363 7.1363 7.1363 8.6270 8.6270 8.6270 8.6270 k = 0.4878 0.4256-0.0432 ( 3970 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.8019 -11.8019 -11.7902 -11.7902 -10.4585 -10.4585 -10.4570 -10.4570 -10.2080 -10.2080 -10.2027 -10.2027 -10.1251 -10.1251 -10.1207 -10.1207 -3.4763 -3.4763 -3.4670 -3.4670 0.7399 0.7399 0.7502 0.7502 2.4475 2.4475 2.4491 2.4491 7.1327 7.1327 7.1424 7.1424 8.6125 8.6125 8.6370 8.6370 k = 0.4756 0.4256-0.0432 ( 3968 PWs) bands (ev): -26.6819 -26.6819 -26.6819 -26.6819 -11.8093 -11.8093 -11.7860 -11.7860 -10.4583 -10.4583 -10.4554 -10.4554 -10.2099 -10.2099 -10.1994 -10.1994 -10.1267 -10.1267 -10.1180 -10.1180 -3.4783 -3.4783 -3.4596 -3.4596 0.7338 0.7338 0.7544 0.7544 2.4444 2.4444 2.4476 2.4476 7.1315 7.1315 7.1510 7.1510 8.5938 8.5938 8.6418 8.6418 k = 0.4634 0.4256-0.0432 ( 3958 PWs) bands (ev): -26.6820 -26.6820 -26.6819 -26.6819 -11.8176 -11.8176 -11.7829 -11.7829 -10.4576 -10.4576 -10.4532 -10.4532 -10.2115 -10.2115 -10.1957 -10.1957 -10.1279 -10.1279 -10.1149 -10.1149 -3.4785 -3.4785 -3.4505 -3.4505 0.7270 0.7270 0.7579 0.7579 2.4399 2.4399 2.4446 2.4446 7.1326 7.1326 7.1621 7.1621 8.5716 8.5716 8.6409 8.6409 k = 0.4512 0.4256-0.0432 ( 3958 PWs) bands (ev): -26.6821 -26.6821 -26.6821 -26.6821 -11.8269 -11.8269 -11.7808 -11.7808 -10.4562 -10.4562 -10.4505 -10.4505 -10.2126 -10.2126 -10.1917 -10.1917 -10.1287 -10.1287 -10.1114 -10.1114 -3.4769 -3.4769 -3.4396 -3.4396 0.7196 0.7196 0.7607 0.7607 2.4339 2.4339 2.4401 2.4401 7.1361 7.1361 7.1756 7.1756 8.5464 8.5464 8.6340 8.6340 k = 0.4390 0.4256-0.0432 ( 3954 PWs) bands (ev): -26.6823 -26.6823 -26.6823 -26.6823 -11.8371 -11.8371 -11.7799 -11.7799 -10.4543 -10.4543 -10.4472 -10.4472 -10.2132 -10.2132 -10.1873 -10.1873 -10.1291 -10.1291 -10.1076 -10.1076 -3.4736 -3.4736 -3.4270 -3.4270 0.7116 0.7116 0.7629 0.7629 2.4264 2.4264 2.4342 2.4342 7.1417 7.1417 7.1917 7.1917 8.5186 8.5186 8.6209 8.6209 k = 0.4268 0.4256-0.0432 ( 3950 PWs) bands (ev): -26.6826 -26.6826 -26.6825 -26.6825 -11.8480 -11.8480 -11.7800 -11.7800 -10.4519 -10.4519 -10.4436 -10.4436 -10.2135 -10.2135 -10.1827 -10.1827 -10.1291 -10.1291 -10.1033 -10.1033 -3.4685 -3.4685 -3.4126 -3.4126 0.7030 0.7030 0.7644 0.7644 2.4176 2.4176 2.4268 2.4268 7.1494 7.1494 7.2101 7.2101 8.4886 8.4886 8.6014 8.6014 k = 0.4146 0.4256-0.0432 ( 3948 PWs) bands (ev): -26.6828 -26.6828 -26.6827 -26.6827 -11.8598 -11.8598 -11.7811 -11.7811 -10.4489 -10.4489 -10.4395 -10.4395 -10.2133 -10.2133 -10.1778 -10.1778 -10.1285 -10.1285 -10.0988 -10.0988 -3.4618 -3.4618 -3.3967 -3.3967 0.6939 0.6939 0.7653 0.7653 2.4074 2.4074 2.4181 2.4181 7.1591 7.1591 7.2310 7.2310 8.4569 8.4569 8.5757 8.5757 k = 0.4024 0.4256-0.0432 ( 3940 PWs) bands (ev): -26.6831 -26.6831 -26.6830 -26.6830 -11.8722 -11.8722 -11.7832 -11.7832 -10.4456 -10.4456 -10.4351 -10.4351 -10.2127 -10.2127 -10.1729 -10.1729 -10.1274 -10.1274 -10.0938 -10.0938 -3.4534 -3.4534 -3.3791 -3.3791 0.6842 0.6842 0.7656 0.7656 2.3959 2.3959 2.4080 2.4080 7.1706 7.1706 7.2542 7.2542 8.4238 8.4238 8.5441 8.5441 k = 0.3902 0.4256-0.0432 ( 3938 PWs) bands (ev): -26.6835 -26.6835 -26.6833 -26.6833 -11.8852 -11.8852 -11.7862 -11.7862 -10.4418 -10.4418 -10.4304 -10.4304 -10.2116 -10.2116 -10.1679 -10.1679 -10.1257 -10.1257 -10.0886 -10.0886 -3.4434 -3.4434 -3.3599 -3.3599 0.6740 0.6740 0.7653 0.7653 2.3832 2.3832 2.3966 2.3966 7.1837 7.1837 7.2796 7.2796 8.3897 8.3897 8.5072 8.5072 k = 0.3780 0.4256-0.0432 ( 3944 PWs) bands (ev): -26.6839 -26.6839 -26.6837 -26.6837 -11.8987 -11.8987 -11.7901 -11.7901 -10.4377 -10.4377 -10.4255 -10.4255 -10.2102 -10.2102 -10.1630 -10.1630 -10.1232 -10.1232 -10.0830 -10.0830 -3.4319 -3.4319 -3.3394 -3.3394 0.6633 0.6633 0.7643 0.7643 2.3694 2.3694 2.3840 2.3840 7.1981 7.1981 7.3071 7.3071 8.3550 8.3550 8.4655 8.4655 k = 0.3659 0.4256-0.0432 ( 3946 PWs) bands (ev): -26.6843 -26.6843 -26.6841 -26.6841 -11.9127 -11.9127 -11.7948 -11.7948 -10.4333 -10.4333 -10.4204 -10.4204 -10.2084 -10.2084 -10.1583 -10.1583 -10.1200 -10.1200 -10.0771 -10.0771 -3.4189 -3.4189 -3.3174 -3.3174 0.6522 0.6522 0.7628 0.7628 2.3545 2.3545 2.3702 2.3702 7.2136 7.2136 7.3364 7.3364 8.3200 8.3200 8.4199 8.4199 k = 0.3537 0.4256-0.0432 ( 3948 PWs) bands (ev): -26.6847 -26.6847 -26.6846 -26.6846 -11.9270 -11.9270 -11.8003 -11.8003 -10.4287 -10.4287 -10.4153 -10.4153 -10.2061 -10.2061 -10.1539 -10.1539 -10.1159 -10.1159 -10.0709 -10.0709 -3.4046 -3.4046 -3.2940 -3.2940 0.6406 0.6406 0.7607 0.7607 2.3385 2.3385 2.3554 2.3554 7.2299 7.2299 7.3674 7.3674 8.2853 8.2853 8.3710 8.3710 k = 0.3415 0.4256-0.0432 ( 3950 PWs) bands (ev): -26.6852 -26.6852 -26.6850 -26.6850 -11.9416 -11.9416 -11.8064 -11.8064 -10.4240 -10.4240 -10.4101 -10.4101 -10.2035 -10.2035 -10.1498 -10.1498 -10.1111 -10.1111 -10.0644 -10.0644 -3.3889 -3.3889 -3.2694 -3.2694 0.6287 0.6287 0.7581 0.7581 2.3217 2.3217 2.3396 2.3396 7.2466 7.2466 7.3998 7.3998 8.2513 8.2513 8.3199 8.3199 k = 0.3293 0.4256-0.0432 ( 3942 PWs) bands (ev): -26.6856 -26.6856 -26.6855 -26.6855 -11.9564 -11.9564 -11.8131 -11.8131 -10.4191 -10.4191 -10.4048 -10.4048 -10.2004 -10.2004 -10.1458 -10.1458 -10.1054 -10.1054 -10.0578 -10.0578 -3.3719 -3.3719 -3.2437 -3.2437 0.6164 0.6164 0.7551 0.7551 2.3041 2.3041 2.3230 2.3230 7.2631 7.2631 7.4329 7.4329 8.2185 8.2185 8.2674 8.2674 k = 0.3171 0.4256-0.0432 ( 3954 PWs) bands (ev): -26.6862 -26.6862 -26.6860 -26.6860 -11.9713 -11.9713 -11.8203 -11.8203 -10.4143 -10.4143 -10.3998 -10.3998 -10.1970 -10.1970 -10.1421 -10.1421 -10.0992 -10.0992 -10.0510 -10.0510 -3.3539 -3.3539 -3.2169 -3.2169 0.6038 0.6038 0.7515 0.7515 2.2857 2.2857 2.3055 2.3055 7.2789 7.2789 7.4663 7.4663 8.1876 8.1876 8.2146 8.2146 k = 0.3049 0.4256-0.0432 ( 3954 PWs) bands (ev): -26.6867 -26.6867 -26.6865 -26.6865 -11.9863 -11.9863 -11.8280 -11.8280 -10.4095 -10.4095 -10.3948 -10.3948 -10.1931 -10.1931 -10.1385 -10.1385 -10.0924 -10.0924 -10.0440 -10.0440 -3.3348 -3.3348 -3.1892 -3.1892 0.5909 0.5909 0.7475 0.7475 2.2668 2.2668 2.2873 2.2873 7.2935 7.2935 7.4990 7.4990 8.1592 8.1592 8.1629 8.1629 k = 0.2927 0.4256-0.0432 ( 3950 PWs) bands (ev): -26.6872 -26.6872 -26.6870 -26.6870 -12.0013 -12.0013 -11.8360 -11.8360 -10.4047 -10.4047 -10.3900 -10.3900 -10.1888 -10.1888 -10.1349 -10.1349 -10.0853 -10.0853 -10.0369 -10.0369 -3.3148 -3.3148 -3.1607 -3.1607 0.5778 0.5778 0.7431 0.7431 2.2474 2.2474 2.2686 2.2686 7.3059 7.3059 7.5295 7.5295 8.1140 8.1140 8.1342 8.1342 k = 0.2805 0.4256-0.0432 ( 3954 PWs) bands (ev): -26.6878 -26.6878 -26.6876 -26.6876 -12.0161 -12.0161 -11.8444 -11.8444 -10.4001 -10.4001 -10.3854 -10.3854 -10.1842 -10.1842 -10.1312 -10.1312 -10.0779 -10.0779 -10.0297 -10.0297 -3.2940 -3.2940 -3.1314 -3.1314 0.5645 0.5645 0.7384 0.7384 2.2276 2.2276 2.2494 2.2494 7.3155 7.3155 7.5559 7.5559 8.0702 8.0702 8.1132 8.1132 k = 0.2683 0.4256-0.0432 ( 3948 PWs) bands (ev): -26.6883 -26.6883 -26.6881 -26.6881 -12.0308 -12.0308 -11.8529 -11.8529 -10.3957 -10.3957 -10.3811 -10.3811 -10.1792 -10.1792 -10.1275 -10.1275 -10.0703 -10.0703 -10.0225 -10.0225 -3.2725 -3.2725 -3.1016 -3.1016 0.5511 0.5511 0.7333 0.7333 2.2075 2.2075 2.2298 2.2298 7.3216 7.3216 7.5750 7.5750 8.0348 8.0348 8.0971 8.0971 k = 0.2561 0.4256-0.0432 ( 3938 PWs) bands (ev): -26.6889 -26.6889 -26.6886 -26.6886 -12.0453 -12.0453 -11.8615 -11.8615 -10.3915 -10.3915 -10.3771 -10.3771 -10.1739 -10.1739 -10.1236 -10.1236 -10.0626 -10.0626 -10.0154 -10.0154 -3.2504 -3.2504 -3.0714 -3.0714 0.5377 0.5377 0.7280 0.7280 2.1873 2.1873 2.2100 2.2100 7.3235 7.3235 7.5835 7.5835 8.0114 8.0114 8.0864 8.0864 k = 0.2439 0.4256-0.0432 ( 3942 PWs) bands (ev): -26.6895 -26.6895 -26.6892 -26.6892 -12.0595 -12.0595 -11.8702 -11.8702 -10.3875 -10.3875 -10.3734 -10.3734 -10.1682 -10.1682 -10.1196 -10.1196 -10.0549 -10.0549 -10.0083 -10.0083 -3.2279 -3.2279 -3.0409 -3.0409 0.5242 0.5242 0.7224 0.7224 2.1671 2.1671 2.1901 2.1901 7.3208 7.3208 7.5782 7.5782 8.0030 8.0030 8.0815 8.0815 k = 0.2317 0.4256-0.0432 ( 3944 PWs) bands (ev): -26.6900 -26.6900 -26.6898 -26.6898 -12.0734 -12.0734 -11.8790 -11.8790 -10.3838 -10.3838 -10.3700 -10.3700 -10.1624 -10.1624 -10.1156 -10.1156 -10.0472 -10.0472 -10.0013 -10.0013 -3.2052 -3.2052 -3.0103 -3.0103 0.5107 0.5107 0.7166 0.7166 2.1470 2.1470 2.1702 2.1702 7.3134 7.3134 7.5592 7.5592 8.0100 8.0100 8.0825 8.0825 k = 0.2195 0.4256-0.0432 ( 3940 PWs) bands (ev): -26.6906 -26.6906 -26.6903 -26.6903 -12.0869 -12.0869 -11.8876 -11.8876 -10.3804 -10.3804 -10.3669 -10.3669 -10.1563 -10.1563 -10.1114 -10.1114 -10.0396 -10.0396 -9.9945 -9.9945 -3.1823 -3.1823 -2.9797 -2.9797 0.4973 0.4973 0.7107 0.7107 2.1270 2.1270 2.1504 2.1504 7.3015 7.3015 7.5288 7.5288 8.0299 8.0299 8.0892 8.0892 k = 0.2073 0.4256-0.0432 ( 3940 PWs) bands (ev): -26.6911 -26.6911 -26.6908 -26.6908 -12.0999 -12.0999 -11.8962 -11.8962 -10.3772 -10.3772 -10.3641 -10.3641 -10.1500 -10.1500 -10.1072 -10.1072 -10.0321 -10.0321 -9.9878 -9.9878 -3.1594 -3.1594 -2.9494 -2.9494 0.4841 0.4841 0.7046 0.7046 2.1074 2.1074 2.1308 2.1308 7.2855 7.2855 7.4908 7.4908 8.0588 8.0588 8.1010 8.1010 k = 0.1951 0.4256-0.0432 ( 3940 PWs) bands (ev): -26.6917 -26.6917 -26.6914 -26.6914 -12.1124 -12.1124 -11.9045 -11.9045 -10.3743 -10.3743 -10.3616 -10.3616 -10.1437 -10.1437 -10.1030 -10.1030 -10.0248 -10.0248 -9.9814 -9.9814 -3.1367 -3.1367 -2.9194 -2.9194 0.4710 0.4710 0.6985 0.6985 2.0882 2.0882 2.1116 2.1116 7.2661 7.2661 7.4483 7.4483 8.0934 8.0934 8.1173 8.1173 k = 0.1829 0.4256-0.0432 ( 3938 PWs) bands (ev): -26.6922 -26.6922 -26.6919 -26.6919 -12.1244 -12.1244 -11.9126 -11.9126 -10.3717 -10.3717 -10.3593 -10.3593 -10.1373 -10.1373 -10.0988 -10.0988 -10.0178 -10.0178 -9.9752 -9.9752 -3.1143 -3.1143 -2.8900 -2.8900 0.4583 0.4583 0.6924 0.6924 2.0696 2.0696 2.0929 2.0929 7.2440 7.2440 7.4037 7.4037 8.1313 8.1313 8.1373 8.1373 k = 0.1707 0.4256-0.0432 ( 3930 PWs) bands (ev): -26.6927 -26.6927 -26.6924 -26.6924 -12.1358 -12.1358 -11.9205 -11.9205 -10.3693 -10.3693 -10.3573 -10.3573 -10.1309 -10.1309 -10.0947 -10.0947 -10.0109 -10.0109 -9.9692 -9.9692 -3.0924 -3.0924 -2.8613 -2.8613 0.4458 0.4458 0.6864 0.6864 2.0516 2.0516 2.0748 2.0748 7.2201 7.2201 7.3587 7.3587 8.1593 8.1593 8.1714 8.1714 k = 0.1585 0.4256-0.0432 ( 3930 PWs) bands (ev): -26.6931 -26.6931 -26.6928 -26.6928 -12.1466 -12.1466 -11.9279 -11.9279 -10.3672 -10.3672 -10.3556 -10.3556 -10.1245 -10.1245 -10.0907 -10.0907 -10.0044 -10.0044 -9.9636 -9.9636 -3.0712 -3.0712 -2.8336 -2.8336 0.4338 0.4338 0.6804 0.6804 2.0344 2.0344 2.0573 2.0573 7.1950 7.1950 7.3142 7.3142 8.1836 8.1836 8.2112 8.2112 k = 0.1463 0.4256-0.0432 ( 3928 PWs) bands (ev): -26.6936 -26.6936 -26.6933 -26.6933 -12.1567 -12.1567 -11.9350 -11.9350 -10.3654 -10.3654 -10.3541 -10.3541 -10.1184 -10.1184 -10.0868 -10.0868 -9.9983 -9.9983 -9.9584 -9.9584 -3.0507 -3.0507 -2.8069 -2.8069 0.4223 0.4223 0.6746 0.6746 2.0181 2.0181 2.0407 2.0407 7.1694 7.1694 7.2712 7.2712 8.2089 8.2089 8.2504 8.2504 k = 0.1341 0.4256-0.0432 ( 3924 PWs) bands (ev): -26.6940 -26.6940 -26.6937 -26.6937 -12.1661 -12.1661 -11.9417 -11.9417 -10.3638 -10.3638 -10.3527 -10.3527 -10.1124 -10.1124 -10.0832 -10.0832 -9.9925 -9.9925 -9.9534 -9.9534 -3.0312 -3.0312 -2.7816 -2.7816 0.4113 0.4113 0.6690 0.6690 2.0027 2.0027 2.0250 2.0250 7.1440 7.1440 7.2301 7.2301 8.2344 8.2344 8.2881 8.2881 k = 0.1220 0.4256-0.0432 ( 3924 PWs) bands (ev): -26.6944 -26.6944 -26.6941 -26.6941 -12.1748 -12.1748 -11.9479 -11.9479 -10.3624 -10.3624 -10.3516 -10.3516 -10.1066 -10.1066 -10.0798 -10.0798 -9.9870 -9.9870 -9.9489 -9.9489 -3.0128 -3.0128 -2.7577 -2.7577 0.4010 0.4010 0.6637 0.6637 1.9883 1.9883 2.0102 2.0102 7.1192 7.1192 7.1915 7.1915 8.2596 8.2596 8.3238 8.3238 k = 0.1098 0.4256-0.0432 ( 3930 PWs) bands (ev): -26.6948 -26.6948 -26.6945 -26.6945 -12.1828 -12.1828 -11.9537 -11.9537 -10.3612 -10.3612 -10.3506 -10.3506 -10.1012 -10.1012 -10.0766 -10.0766 -9.9821 -9.9821 -9.9447 -9.9447 -2.9957 -2.9957 -2.7355 -2.7355 0.3913 0.3913 0.6587 0.6587 1.9751 1.9751 1.9966 1.9966 7.0956 7.0956 7.1557 7.1557 8.2838 8.2838 8.3568 8.3568 k = 0.0976 0.4256-0.0432 ( 3932 PWs) bands (ev): -26.6951 -26.6951 -26.6948 -26.6948 -12.1900 -12.1900 -11.9589 -11.9589 -10.3602 -10.3602 -10.3497 -10.3497 -10.0961 -10.0961 -10.0738 -10.0738 -9.9775 -9.9775 -9.9410 -9.9410 -2.9799 -2.9799 -2.7151 -2.7151 0.3825 0.3825 0.6540 0.6540 1.9630 1.9630 1.9842 1.9842 7.0734 7.0734 7.1229 7.1229 8.3066 8.3066 8.3868 8.3868 k = 0.0854 0.4256-0.0432 ( 3932 PWs) bands (ev): -26.6955 -26.6955 -26.6951 -26.6951 -12.1964 -12.1964 -11.9635 -11.9635 -10.3593 -10.3593 -10.3490 -10.3490 -10.0914 -10.0914 -10.0714 -10.0714 -9.9735 -9.9735 -9.9377 -9.9377 -2.9657 -2.9657 -2.6966 -2.6966 0.3745 0.3745 0.6498 0.6498 1.9522 1.9522 1.9731 1.9731 7.0532 7.0532 7.0935 7.0935 8.3276 8.3276 8.4135 8.4135 k = 0.0732 0.4256-0.0432 ( 3926 PWs) bands (ev): -26.6957 -26.6957 -26.6954 -26.6954 -12.2020 -12.2020 -11.9676 -11.9676 -10.3586 -10.3586 -10.3483 -10.3483 -10.0871 -10.0871 -10.0693 -10.0693 -9.9699 -9.9699 -9.9347 -9.9347 -2.9531 -2.9531 -2.6803 -2.6803 0.3674 0.3674 0.6460 0.6460 1.9427 1.9427 1.9633 1.9633 7.0350 7.0350 7.0677 7.0677 8.3463 8.3463 8.4367 8.4367 k = 0.0610 0.4256-0.0432 ( 3924 PWs) bands (ev): -26.6959 -26.6959 -26.6956 -26.6956 -12.2067 -12.2067 -11.9711 -11.9711 -10.3580 -10.3580 -10.3478 -10.3478 -10.0833 -10.0833 -10.0676 -10.0676 -9.9668 -9.9668 -9.9323 -9.9323 -2.9422 -2.9422 -2.6663 -2.6663 0.3613 0.3613 0.6428 0.6428 1.9346 1.9346 1.9549 1.9549 7.0193 7.0193 7.0455 7.0455 8.3626 8.3626 8.4563 8.4563 k = 0.0488 0.4256-0.0432 ( 3926 PWs) bands (ev): -26.6961 -26.6961 -26.6958 -26.6958 -12.2106 -12.2106 -11.9740 -11.9740 -10.3576 -10.3576 -10.3474 -10.3474 -10.0801 -10.0801 -10.0663 -10.0663 -9.9643 -9.9643 -9.9302 -9.9302 -2.9332 -2.9332 -2.6546 -2.6546 0.3562 0.3562 0.6401 0.6401 1.9279 1.9279 1.9479 1.9479 7.0061 7.0061 7.0272 7.0272 8.3761 8.3761 8.4722 8.4722 k = 0.0366 0.4256-0.0432 ( 3930 PWs) bands (ev): -26.6963 -26.6963 -26.6960 -26.6960 -12.2137 -12.2137 -11.9762 -11.9762 -10.3572 -10.3572 -10.3472 -10.3472 -10.0774 -10.0774 -10.0653 -10.0653 -9.9623 -9.9623 -9.9287 -9.9287 -2.9261 -2.9261 -2.6455 -2.6455 0.3522 0.3522 0.6379 0.6379 1.9226 1.9226 1.9424 1.9424 6.9957 6.9957 7.0128 7.0128 8.3868 8.3868 8.4846 8.4846 k = 0.0244 0.4256-0.0432 ( 3926 PWs) bands (ev): -26.6964 -26.6964 -26.6961 -26.6961 -12.2159 -12.2159 -11.9778 -11.9778 -10.3570 -10.3570 -10.3469 -10.3469 -10.0754 -10.0754 -10.0648 -10.0648 -9.9609 -9.9609 -9.9275 -9.9275 -2.9210 -2.9210 -2.6388 -2.6388 0.3493 0.3493 0.6363 0.6363 1.9189 1.9189 1.9385 1.9385 6.9882 6.9882 7.0025 7.0025 8.3945 8.3945 8.4933 8.4933 k = 0.0122 0.4256-0.0432 ( 3926 PWs) bands (ev): -26.6964 -26.6964 -26.6961 -26.6961 -12.2172 -12.2172 -11.9788 -11.9788 -10.3568 -10.3568 -10.3468 -10.3468 -10.0741 -10.0741 -10.0645 -10.0645 -9.9600 -9.9600 -9.9269 -9.9269 -2.9179 -2.9179 -2.6348 -2.6348 0.3475 0.3475 0.6354 0.6354 1.9166 1.9166 1.9361 1.9361 6.9837 6.9837 6.9963 6.9963 8.3992 8.3992 8.4986 8.4986 k = 0.0000 0.4256-0.0432 ( 3924 PWs) bands (ev): -26.6965 -26.6965 -26.6962 -26.6962 -12.2176 -12.2176 -11.9791 -11.9791 -10.3568 -10.3568 -10.3468 -10.3468 -10.0737 -10.0737 -10.0644 -10.0644 -9.9597 -9.9597 -9.9266 -9.9266 -2.9169 -2.9169 -2.6335 -2.6335 0.3470 0.3470 0.6351 0.6351 1.9158 1.9158 1.9354 1.9354 6.9821 6.9821 6.9942 6.9942 8.4007 8.4007 8.5003 8.5003 k = 0.0000 0.4256-0.0432 ( 3924 PWs) bands (ev): -26.6965 -26.6965 -26.6962 -26.6962 -12.2176 -12.2176 -11.9791 -11.9791 -10.3568 -10.3568 -10.3468 -10.3468 -10.0737 -10.0737 -10.0644 -10.0644 -9.9597 -9.9597 -9.9266 -9.9266 -2.9169 -2.9169 -2.6335 -2.6335 0.3470 0.3470 0.6351 0.6351 1.9158 1.9158 1.9354 1.9354 6.9821 6.9821 6.9942 6.9942 8.4007 8.4007 8.5003 8.5003 k = 0.0000 0.4268-0.0314 ( 3926 PWs) bands (ev): -26.6965 -26.6965 -26.6961 -26.6961 -12.2178 -12.2178 -11.9793 -11.9793 -10.3565 -10.3565 -10.3465 -10.3465 -10.0736 -10.0736 -10.0643 -10.0643 -9.9598 -9.9598 -9.9267 -9.9267 -2.9169 -2.9169 -2.6335 -2.6335 0.3459 0.3459 0.6336 0.6336 1.9157 1.9157 1.9370 1.9370 6.9822 6.9822 6.9953 6.9953 8.3991 8.3991 8.5017 8.5017 k = 0.0000 0.4280-0.0196 ( 3930 PWs) bands (ev): -26.6965 -26.6965 -26.6961 -26.6961 -12.2184 -12.2184 -11.9799 -11.9799 -10.3556 -10.3556 -10.3456 -10.3456 -10.0734 -10.0734 -10.0641 -10.0641 -9.9599 -9.9599 -9.9269 -9.9269 -2.9170 -2.9170 -2.6336 -2.6336 0.3427 0.3427 0.6294 0.6294 1.9156 1.9156 1.9416 1.9416 6.9827 6.9827 6.9984 6.9984 8.3947 8.3947 8.5055 8.5055 k = 0.0000 0.4292-0.0077 ( 3928 PWs) bands (ev): -26.6966 -26.6966 -26.6960 -26.6960 -12.2193 -12.2193 -11.9809 -11.9809 -10.3542 -10.3542 -10.3442 -10.3442 -10.0730 -10.0730 -10.0637 -10.0637 -9.9600 -9.9600 -9.9272 -9.9272 -2.9171 -2.9171 -2.6336 -2.6336 0.3376 0.3376 0.6223 0.6223 1.9160 1.9160 1.9483 1.9483 6.9838 6.9838 7.0031 7.0031 8.3882 8.3882 8.5111 8.5111 k = 0.0000 0.4304 0.0041 ( 3928 PWs) bands (ev): -26.6967 -26.6967 -26.6959 -26.6959 -12.2206 -12.2206 -11.9822 -11.9822 -10.3523 -10.3523 -10.3423 -10.3423 -10.0724 -10.0724 -10.0632 -10.0632 -9.9602 -9.9602 -9.9277 -9.9277 -2.9173 -2.9173 -2.6338 -2.6338 0.3305 0.3305 0.6127 0.6127 1.9175 1.9175 1.9568 1.9568 6.9857 6.9857 7.0093 7.0093 8.3803 8.3803 8.5176 8.5176 k = 0.0000 0.4317 0.0159 ( 3924 PWs) bands (ev): -26.6968 -26.6968 -26.6958 -26.6958 -12.2222 -12.2222 -11.9839 -11.9839 -10.3499 -10.3499 -10.3398 -10.3398 -10.0717 -10.0717 -10.0625 -10.0625 -9.9605 -9.9605 -9.9282 -9.9282 -2.9175 -2.9175 -2.6339 -2.6339 0.3218 0.3218 0.6005 0.6005 1.9200 1.9200 1.9666 1.9666 6.9886 6.9886 7.0166 7.0166 8.3718 8.3718 8.5243 8.5243 k = 0.0000 0.4329 0.0277 ( 3924 PWs) bands (ev): -26.6968 -26.6968 -26.6958 -26.6958 -12.2241 -12.2241 -11.9858 -11.9858 -10.3470 -10.3470 -10.3369 -10.3369 -10.0708 -10.0708 -10.0617 -10.0617 -9.9608 -9.9608 -9.9289 -9.9289 -2.9178 -2.9178 -2.6340 -2.6340 0.3114 0.3114 0.5862 0.5862 1.9235 1.9235 1.9776 1.9776 6.9924 6.9924 7.0249 7.0249 8.3630 8.3630 8.5308 8.5308 k = 0.0000 0.4341 0.0396 ( 3926 PWs) bands (ev): -26.6969 -26.6969 -26.6957 -26.6957 -12.2262 -12.2262 -11.9881 -11.9881 -10.3438 -10.3438 -10.3336 -10.3336 -10.0698 -10.0698 -10.0607 -10.0607 -9.9612 -9.9612 -9.9298 -9.9298 -2.9181 -2.9181 -2.6342 -2.6342 0.2998 0.2998 0.5698 0.5698 1.9279 1.9279 1.9895 1.9895 6.9970 6.9970 7.0340 7.0340 8.3545 8.3545 8.5366 8.5366 k = 0.0000 0.4353 0.0514 ( 3925 PWs) bands (ev): -26.6970 -26.6970 -26.6956 -26.6956 -12.2286 -12.2286 -11.9906 -11.9906 -10.3401 -10.3401 -10.3299 -10.3299 -10.0687 -10.0687 -10.0596 -10.0596 -9.9617 -9.9617 -9.9307 -9.9307 -2.9184 -2.9184 -2.6344 -2.6344 0.2871 0.2871 0.5517 0.5517 1.9331 1.9331 2.0022 2.0022 7.0025 7.0025 7.0438 7.0438 8.3464 8.3464 8.5415 8.5415 k = 0.0000 0.4365 0.0632 ( 3927 PWs) bands (ev): -26.6971 -26.6971 -26.6955 -26.6955 -12.2312 -12.2312 -11.9933 -11.9933 -10.3363 -10.3363 -10.3259 -10.3259 -10.0674 -10.0674 -10.0583 -10.0583 -9.9622 -9.9622 -9.9317 -9.9317 -2.9188 -2.9188 -2.6347 -2.6347 0.2736 0.2736 0.5321 0.5321 1.9389 1.9389 2.0153 2.0153 7.0087 7.0087 7.0541 7.0541 8.3389 8.3389 8.5452 8.5452 k = 0.0000 0.4377 0.0750 ( 3931 PWs) bands (ev): -26.6972 -26.6972 -26.6954 -26.6954 -12.2339 -12.2339 -11.9962 -11.9962 -10.3322 -10.3322 -10.3216 -10.3216 -10.0660 -10.0660 -10.0568 -10.0568 -9.9629 -9.9629 -9.9329 -9.9329 -2.9192 -2.9192 -2.6349 -2.6349 0.2595 0.2595 0.5113 0.5113 1.9451 1.9451 2.0289 2.0289 7.0157 7.0157 7.0646 7.0646 8.3323 8.3323 8.5476 8.5476 k = 0.0000 0.4389 0.0869 ( 3933 PWs) bands (ev): -26.6973 -26.6973 -26.6953 -26.6953 -12.2367 -12.2367 -11.9993 -11.9993 -10.3280 -10.3280 -10.3172 -10.3172 -10.0644 -10.0644 -10.0552 -10.0552 -9.9636 -9.9636 -9.9341 -9.9341 -2.9196 -2.9196 -2.6352 -2.6352 0.2450 0.2450 0.4897 0.4897 1.9517 1.9517 2.0426 2.0426 7.0233 7.0233 7.0752 7.0752 8.3267 8.3267 8.5486 8.5486 k = 0.0000 0.4401 0.0987 ( 3932 PWs) bands (ev): -26.6974 -26.6974 -26.6952 -26.6952 -12.2396 -12.2396 -12.0024 -12.0024 -10.3238 -10.3238 -10.3125 -10.3125 -10.0628 -10.0628 -10.0534 -10.0534 -9.9644 -9.9644 -9.9355 -9.9355 -2.9200 -2.9200 -2.6355 -2.6355 0.2305 0.2305 0.4676 0.4676 1.9584 1.9584 2.0564 2.0564 7.0314 7.0314 7.0856 7.0856 8.3222 8.3222 8.5481 8.5481 k = 0.0000 0.4413 0.1105 ( 3931 PWs) bands (ev): -26.6975 -26.6975 -26.6951 -26.6951 -12.2426 -12.2426 -12.0056 -12.0056 -10.3196 -10.3196 -10.3078 -10.3078 -10.0611 -10.0611 -10.0515 -10.0515 -9.9653 -9.9653 -9.9368 -9.9368 -2.9204 -2.9204 -2.6357 -2.6357 0.2161 0.2161 0.4452 0.4452 1.9651 1.9651 2.0701 2.0701 7.0400 7.0400 7.0957 7.0957 8.3189 8.3189 8.5460 8.5460 k = 0.0000 0.4425 0.1224 ( 3925 PWs) bands (ev): -26.6976 -26.6976 -26.6949 -26.6949 -12.2454 -12.2454 -12.0088 -12.0088 -10.3155 -10.3155 -10.3030 -10.3030 -10.0593 -10.0593 -10.0494 -10.0494 -9.9662 -9.9662 -9.9383 -9.9383 -2.9208 -2.9208 -2.6360 -2.6360 0.2021 0.2021 0.4228 0.4228 1.9717 1.9717 2.0835 2.0835 7.0489 7.0489 7.1051 7.1051 8.3168 8.3168 8.5424 8.5424 k = 0.0000 0.4437 0.1342 ( 3924 PWs) bands (ev): -26.6977 -26.6977 -26.6948 -26.6948 -12.2483 -12.2483 -12.0119 -12.0119 -10.3115 -10.3115 -10.2983 -10.2983 -10.0575 -10.0575 -10.0472 -10.0472 -9.9673 -9.9673 -9.9397 -9.9397 -2.9212 -2.9212 -2.6363 -2.6363 0.1886 0.1886 0.4008 0.4008 1.9782 1.9782 2.0965 2.0965 7.0581 7.0581 7.1138 7.1138 8.3161 8.3161 8.5372 8.5372 k = 0.0000 0.4449 0.1460 ( 3921 PWs) bands (ev): -26.6978 -26.6978 -26.6947 -26.6947 -12.2510 -12.2510 -12.0149 -12.0149 -10.3078 -10.3078 -10.2937 -10.2937 -10.0557 -10.0557 -10.0448 -10.0448 -9.9684 -9.9684 -9.9412 -9.9412 -2.9216 -2.9216 -2.6365 -2.6365 0.1757 0.1757 0.3795 0.3795 1.9844 1.9844 2.1090 2.1090 7.0674 7.0674 7.1214 7.1214 8.3168 8.3168 8.5307 8.5307 k = 0.0000 0.4461 0.1578 ( 3916 PWs) bands (ev): -26.6979 -26.6979 -26.6946 -26.6946 -12.2536 -12.2536 -12.0179 -12.0179 -10.3044 -10.3044 -10.2892 -10.2892 -10.0539 -10.0539 -10.0423 -10.0423 -9.9697 -9.9697 -9.9426 -9.9426 -2.9220 -2.9220 -2.6367 -2.6367 0.1638 0.1638 0.3590 0.3590 1.9902 1.9902 2.1209 2.1209 7.0765 7.0765 7.1280 7.1280 8.3188 8.3188 8.5227 8.5227 k = 0.0000 0.4473 0.1697 ( 3915 PWs) bands (ev): -26.6980 -26.6980 -26.6945 -26.6945 -12.2560 -12.2560 -12.0207 -12.0207 -10.3012 -10.3012 -10.2850 -10.2850 -10.0522 -10.0522 -10.0398 -10.0398 -9.9711 -9.9711 -9.9439 -9.9439 -2.9223 -2.9223 -2.6370 -2.6370 0.1527 0.1527 0.3398 0.3398 1.9956 1.9956 2.1320 2.1320 7.0854 7.0854 7.1335 7.1335 8.3222 8.3222 8.5136 8.5136 k = 0.0000 0.4485 0.1815 ( 3913 PWs) bands (ev): -26.6981 -26.6981 -26.6943 -26.6943 -12.2581 -12.2581 -12.0232 -12.0232 -10.2984 -10.2984 -10.2810 -10.2810 -10.0507 -10.0507 -10.0373 -10.0373 -9.9725 -9.9725 -9.9451 -9.9451 -2.9226 -2.9226 -2.6372 -2.6372 0.1427 0.1427 0.3219 0.3219 2.0005 2.0005 2.1423 2.1423 7.0937 7.0937 7.1379 7.1379 8.3269 8.3269 8.5034 8.5034 k = 0.0000 0.4497 0.1933 ( 3907 PWs) bands (ev): -26.6982 -26.6982 -26.6942 -26.6942 -12.2600 -12.2600 -12.0256 -12.0256 -10.2961 -10.2961 -10.2773 -10.2773 -10.0493 -10.0493 -10.0348 -10.0348 -9.9741 -9.9741 -9.9461 -9.9461 -2.9229 -2.9229 -2.6373 -2.6373 0.1337 0.1337 0.3058 0.3058 2.0049 2.0049 2.1517 2.1517 7.1008 7.1008 7.1415 7.1415 8.3328 8.3328 8.4925 8.4925 k = 0.0000 0.4509 0.2052 ( 3907 PWs) bands (ev): -26.6983 -26.6983 -26.6941 -26.6941 -12.2617 -12.2617 -12.0276 -12.0276 -10.2941 -10.2941 -10.2740 -10.2740 -10.0481 -10.0481 -10.0323 -10.0323 -9.9757 -9.9757 -9.9469 -9.9469 -2.9231 -2.9231 -2.6375 -2.6375 0.1259 0.1259 0.2917 0.2917 2.0088 2.0088 2.1602 2.1602 7.1062 7.1062 7.1448 7.1448 8.3397 8.3397 8.4810 8.4810 k = 0.0000 0.4521 0.2170 ( 3905 PWs) bands (ev): -26.6985 -26.6985 -26.6940 -26.6940 -12.2630 -12.2630 -12.0294 -12.0294 -10.2926 -10.2926 -10.2711 -10.2711 -10.0472 -10.0472 -10.0300 -10.0300 -9.9774 -9.9774 -9.9474 -9.9474 -2.9233 -2.9233 -2.6376 -2.6376 0.1191 0.1191 0.2797 0.2797 2.0121 2.0121 2.1676 2.1676 7.1088 7.1088 7.1486 7.1486 8.3473 8.3473 8.4694 8.4694 k = 0.0000 0.4533 0.2288 ( 3905 PWs) bands (ev): -26.6986 -26.6986 -26.6939 -26.6939 -12.2640 -12.2640 -12.0309 -12.0309 -10.2916 -10.2916 -10.2685 -10.2685 -10.0467 -10.0467 -10.0278 -10.0278 -9.9791 -9.9791 -9.9477 -9.9477 -2.9234 -2.9234 -2.6377 -2.6377 0.1135 0.1135 0.2701 0.2701 2.0149 2.0149 2.1739 2.1739 7.1083 7.1083 7.1532 7.1532 8.3551 8.3551 8.4582 8.4582 k = 0.5000 0.3980 0.3153 ( 3934 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8512 -11.8512 -11.8509 -11.8509 -10.4308 -10.4308 -10.4292 -10.4292 -10.1947 -10.1947 -10.1925 -10.1925 -10.0749 -10.0749 -10.0739 -10.0739 -3.4833 -3.4833 -3.4829 -3.4829 0.5488 0.5488 0.5490 0.5490 2.4194 2.4194 2.4195 2.4195 8.0419 8.0419 8.0430 8.0430 8.6013 8.6013 8.6032 8.6032 k = 0.5000 0.3859 0.3153 ( 3930 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8527 -11.8527 -11.8524 -11.8524 -10.4293 -10.4293 -10.4284 -10.4284 -10.1933 -10.1933 -10.1915 -10.1915 -10.0746 -10.0746 -10.0732 -10.0732 -3.4854 -3.4854 -3.4849 -3.4849 0.5489 0.5489 0.5490 0.5490 2.4195 2.4195 2.4197 2.4197 8.0372 8.0372 8.0382 8.0382 8.5911 8.5911 8.5931 8.5931 k = 0.5000 0.3739 0.3153 ( 3928 PWs) bands (ev): -26.6817 -26.6817 -26.6817 -26.6817 -11.8545 -11.8545 -11.8543 -11.8543 -10.4273 -10.4273 -10.4272 -10.4272 -10.1915 -10.1915 -10.1901 -10.1901 -10.0742 -10.0742 -10.0724 -10.0724 -3.4881 -3.4881 -3.4874 -3.4874 0.5491 0.5491 0.5493 0.5493 2.4195 2.4195 2.4198 2.4198 8.0316 8.0316 8.0325 8.0325 8.5774 8.5774 8.5794 8.5794 k = 0.5000 0.3618 0.3153 ( 3926 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.8569 -11.8569 -11.8566 -11.8566 -10.4256 -10.4256 -10.4249 -10.4249 -10.1892 -10.1892 -10.1884 -10.1884 -10.0738 -10.0738 -10.0716 -10.0716 -3.4915 -3.4915 -3.4907 -3.4907 0.5494 0.5494 0.5496 0.5496 2.4196 2.4196 2.4199 2.4199 8.0253 8.0253 8.0260 8.0260 8.5607 8.5607 8.5628 8.5628 k = 0.5000 0.3498 0.3153 ( 3926 PWs) bands (ev): -26.6818 -26.6818 -26.6818 -26.6818 -11.8596 -11.8596 -11.8593 -11.8593 -10.4235 -10.4235 -10.4221 -10.4221 -10.1866 -10.1866 -10.1863 -10.1863 -10.0733 -10.0733 -10.0708 -10.0708 -3.4955 -3.4955 -3.4945 -3.4945 0.5499 0.5499 0.5501 0.5501 2.4196 2.4196 2.4200 2.4200 8.0182 8.0182 8.0187 8.0187 8.5417 8.5417 8.5439 8.5439 k = 0.5000 0.3377 0.3153 ( 3930 PWs) bands (ev): -26.6819 -26.6819 -26.6819 -26.6819 -11.8627 -11.8627 -11.8624 -11.8624 -10.4211 -10.4211 -10.4189 -10.4189 -10.1838 -10.1838 -10.1836 -10.1836 -10.0726 -10.0726 -10.0699 -10.0699 -3.5001 -3.5001 -3.4990 -3.4990 0.5505 0.5505 0.5508 0.5508 2.4196 2.4196 2.4200 2.4200 8.0102 8.0102 8.0107 8.0107 8.5210 8.5210 8.5232 8.5232 k = 0.5000 0.3256 0.3153 ( 3932 PWs) bands (ev): -26.6820 -26.6820 -26.6820 -26.6820 -11.8661 -11.8661 -11.8659 -11.8659 -10.4184 -10.4184 -10.4155 -10.4155 -10.1811 -10.1811 -10.1803 -10.1803 -10.0719 -10.0719 -10.0689 -10.0689 -3.5053 -3.5053 -3.5040 -3.5040 0.5513 0.5513 0.5515 0.5515 2.4196 2.4196 2.4200 2.4200 8.0015 8.0015 8.0018 8.0018 8.4991 8.4991 8.5014 8.5014 k = 0.5000 0.3136 0.3153 ( 3936 PWs) bands (ev): -26.6820 -26.6820 -26.6820 -26.6820 -11.8699 -11.8699 -11.8697 -11.8697 -10.4153 -10.4153 -10.4117 -10.4117 -10.1780 -10.1780 -10.1767 -10.1767 -10.0711 -10.0711 -10.0680 -10.0680 -3.5110 -3.5110 -3.5095 -3.5095 0.5522 0.5522 0.5524 0.5524 2.4196 2.4196 2.4201 2.4201 7.9919 7.9919 7.9921 7.9921 8.4765 8.4765 8.4789 8.4789 k = 0.5000 0.3015 0.3153 ( 3938 PWs) bands (ev): -26.6821 -26.6821 -26.6821 -26.6821 -11.8740 -11.8740 -11.8738 -11.8738 -10.4120 -10.4120 -10.4077 -10.4077 -10.1748 -10.1748 -10.1728 -10.1728 -10.0702 -10.0702 -10.0670 -10.0670 -3.5171 -3.5171 -3.5155 -3.5155 0.5532 0.5532 0.5535 0.5535 2.4195 2.4195 2.4200 2.4200 7.9814 7.9814 7.9815 7.9815 8.4537 8.4537 8.4562 8.4562 k = 0.5000 0.2895 0.3153 ( 3932 PWs) bands (ev): -26.6822 -26.6822 -26.6822 -26.6822 -11.8783 -11.8783 -11.8781 -11.8781 -10.4084 -10.4084 -10.4034 -10.4034 -10.1712 -10.1712 -10.1686 -10.1686 -10.0692 -10.0692 -10.0659 -10.0659 -3.5236 -3.5236 -3.5219 -3.5219 0.5543 0.5543 0.5546 0.5546 2.4195 2.4195 2.4200 2.4200 7.9701 7.9701 7.9701 7.9701 8.4313 8.4313 8.4338 8.4338 k = 0.5000 0.2774 0.3153 ( 3938 PWs) bands (ev): -26.6823 -26.6823 -26.6823 -26.6823 -11.8828 -11.8828 -11.8826 -11.8826 -10.4046 -10.4046 -10.3990 -10.3990 -10.1675 -10.1675 -10.1642 -10.1642 -10.0681 -10.0681 -10.0648 -10.0648 -3.5305 -3.5305 -3.5287 -3.5287 0.5555 0.5555 0.5558 0.5558 2.4194 2.4194 2.4199 2.4199 7.9578 7.9578 7.9579 7.9579 8.4094 8.4094 8.4120 8.4120 k = 0.5000 0.2653 0.3153 ( 3936 PWs) bands (ev): -26.6824 -26.6824 -26.6824 -26.6824 -11.8875 -11.8875 -11.8873 -11.8873 -10.4006 -10.4006 -10.3944 -10.3944 -10.1636 -10.1636 -10.1596 -10.1596 -10.0669 -10.0669 -10.0637 -10.0637 -3.5377 -3.5377 -3.5359 -3.5359 0.5568 0.5568 0.5571 0.5571 2.4192 2.4192 2.4198 2.4198 7.9447 7.9447 7.9449 7.9449 8.3884 8.3884 8.3911 8.3911 k = 0.5000 0.2533 0.3153 ( 3940 PWs) bands (ev): -26.6825 -26.6825 -26.6825 -26.6825 -11.8923 -11.8923 -11.8921 -11.8921 -10.3965 -10.3965 -10.3898 -10.3898 -10.1597 -10.1597 -10.1549 -10.1549 -10.0656 -10.0656 -10.0626 -10.0626 -3.5452 -3.5452 -3.5433 -3.5433 0.5581 0.5581 0.5585 0.5585 2.4191 2.4191 2.4197 2.4197 7.9307 7.9307 7.9310 7.9310 8.3686 8.3686 8.3713 8.3713 k = 0.5000 0.2412 0.3153 ( 3940 PWs) bands (ev): -26.6826 -26.6826 -26.6826 -26.6826 -11.8972 -11.8972 -11.8971 -11.8971 -10.3922 -10.3922 -10.3850 -10.3850 -10.1556 -10.1556 -10.1501 -10.1501 -10.0642 -10.0642 -10.0614 -10.0614 -3.5529 -3.5529 -3.5509 -3.5509 0.5596 0.5596 0.5599 0.5599 2.4189 2.4189 2.4195 2.4195 7.9160 7.9160 7.9163 7.9163 8.3501 8.3501 8.3528 8.3528 k = 0.5000 0.2292 0.3153 ( 3944 PWs) bands (ev): -26.6827 -26.6827 -26.6827 -26.6827 -11.9022 -11.9022 -11.9020 -11.9020 -10.3879 -10.3879 -10.3803 -10.3803 -10.1514 -10.1514 -10.1452 -10.1452 -10.0628 -10.0628 -10.0603 -10.0603 -3.5607 -3.5607 -3.5586 -3.5586 0.5610 0.5610 0.5614 0.5614 2.4187 2.4187 2.4193 2.4193 7.9005 7.9005 7.9009 7.9009 8.3331 8.3331 8.3358 8.3358 k = 0.5000 0.2171 0.3153 ( 3942 PWs) bands (ev): -26.6828 -26.6828 -26.6828 -26.6828 -11.9072 -11.9072 -11.9070 -11.9070 -10.3836 -10.3836 -10.3756 -10.3756 -10.1472 -10.1472 -10.1403 -10.1403 -10.0612 -10.0612 -10.0591 -10.0591 -3.5685 -3.5685 -3.5665 -3.5665 0.5626 0.5626 0.5629 0.5629 2.4184 2.4184 2.4190 2.4190 7.8845 7.8845 7.8849 7.8849 8.3176 8.3176 8.3202 8.3202 k = 0.5000 0.2050 0.3153 ( 3940 PWs) bands (ev): -26.6829 -26.6829 -26.6829 -26.6829 -11.9121 -11.9121 -11.9120 -11.9120 -10.3792 -10.3792 -10.3710 -10.3710 -10.1430 -10.1430 -10.1354 -10.1354 -10.0596 -10.0596 -10.0579 -10.0579 -3.5764 -3.5764 -3.5744 -3.5744 0.5641 0.5641 0.5645 0.5645 2.4182 2.4182 2.4188 2.4188 7.8680 7.8680 7.8685 7.8685 8.3035 8.3035 8.3062 8.3062 k = 0.5000 0.1930 0.3153 ( 3940 PWs) bands (ev): -26.6830 -26.6830 -26.6830 -26.6830 -11.9170 -11.9170 -11.9169 -11.9169 -10.3749 -10.3749 -10.3665 -10.3665 -10.1388 -10.1388 -10.1305 -10.1305 -10.0579 -10.0579 -10.0567 -10.0567 -3.5842 -3.5842 -3.5822 -3.5822 0.5657 0.5657 0.5660 0.5660 2.4179 2.4179 2.4185 2.4185 7.8513 7.8513 7.8517 7.8517 8.2910 8.2910 8.2936 8.2936 k = 0.5000 0.1809 0.3153 ( 3936 PWs) bands (ev): -26.6831 -26.6831 -26.6831 -26.6831 -11.9218 -11.9218 -11.9216 -11.9216 -10.3706 -10.3706 -10.3622 -10.3622 -10.1347 -10.1347 -10.1258 -10.1258 -10.0562 -10.0562 -10.0555 -10.0555 -3.5920 -3.5920 -3.5900 -3.5900 0.5672 0.5672 0.5676 0.5676 2.4176 2.4176 2.4182 2.4182 7.8344 7.8344 7.8349 7.8349 8.2800 8.2800 8.2825 8.2825 k = 0.5000 0.1689 0.3153 ( 3938 PWs) bands (ev): -26.6832 -26.6832 -26.6832 -26.6832 -11.9264 -11.9264 -11.9263 -11.9263 -10.3665 -10.3665 -10.3580 -10.3580 -10.1306 -10.1306 -10.1212 -10.1212 -10.0544 -10.0544 -10.0543 -10.0543 -3.5995 -3.5995 -3.5976 -3.5976 0.5688 0.5688 0.5691 0.5691 2.4172 2.4172 2.4178 2.4178 7.8177 7.8177 7.8182 7.8182 8.2702 8.2702 8.2726 8.2726 k = 0.5000 0.1568 0.3153 ( 3940 PWs) bands (ev): -26.6833 -26.6833 -26.6833 -26.6833 -11.9309 -11.9309 -11.9308 -11.9308 -10.3625 -10.3625 -10.3540 -10.3540 -10.1267 -10.1267 -10.1168 -10.1168 -10.0531 -10.0531 -10.0527 -10.0527 -3.6069 -3.6069 -3.6050 -3.6050 0.5703 0.5703 0.5706 0.5706 2.4169 2.4169 2.4175 2.4175 7.8012 7.8012 7.8017 7.8017 8.2617 8.2617 8.2640 8.2640 k = 0.5000 0.1447 0.3153 ( 3944 PWs) bands (ev): -26.6834 -26.6834 -26.6834 -26.6834 -11.9352 -11.9352 -11.9351 -11.9351 -10.3586 -10.3586 -10.3504 -10.3504 -10.1228 -10.1228 -10.1127 -10.1127 -10.0520 -10.0520 -10.0510 -10.0510 -3.6139 -3.6139 -3.6121 -3.6121 0.5718 0.5718 0.5721 0.5721 2.4165 2.4165 2.4171 2.4171 7.7852 7.7852 7.7857 7.7857 8.2544 8.2544 8.2566 8.2566 k = 0.5000 0.1327 0.3153 ( 3946 PWs) bands (ev): -26.6835 -26.6835 -26.6835 -26.6835 -11.9392 -11.9392 -11.9391 -11.9391 -10.3549 -10.3549 -10.3469 -10.3469 -10.1191 -10.1191 -10.1089 -10.1089 -10.0508 -10.0508 -10.0494 -10.0494 -3.6206 -3.6206 -3.6189 -3.6189 0.5732 0.5732 0.5735 0.5735 2.4162 2.4162 2.4167 2.4167 7.7698 7.7698 7.7703 7.7703 8.2481 8.2481 8.2501 8.2501 k = 0.5000 0.1206 0.3153 ( 3948 PWs) bands (ev): -26.6836 -26.6836 -26.6836 -26.6836 -11.9430 -11.9430 -11.9429 -11.9429 -10.3514 -10.3514 -10.3438 -10.3438 -10.1156 -10.1156 -10.1053 -10.1053 -10.0496 -10.0496 -10.0479 -10.0479 -3.6270 -3.6270 -3.6253 -3.6253 0.5746 0.5746 0.5748 0.5748 2.4159 2.4159 2.4164 2.4164 7.7552 7.7552 7.7557 7.7557 8.2427 8.2427 8.2446 8.2446 k = 0.5000 0.1085 0.3153 ( 3942 PWs) bands (ev): -26.6837 -26.6837 -26.6837 -26.6837 -11.9465 -11.9465 -11.9464 -11.9464 -10.3481 -10.3481 -10.3410 -10.3410 -10.1122 -10.1122 -10.1022 -10.1022 -10.0485 -10.0485 -10.0464 -10.0464 -3.6328 -3.6328 -3.6313 -3.6313 0.5759 0.5759 0.5761 0.5761 2.4156 2.4156 2.4160 2.4160 7.7416 7.7416 7.7421 7.7421 8.2382 8.2382 8.2399 8.2399 k = 0.5000 0.0965 0.3153 ( 3940 PWs) bands (ev): -26.6838 -26.6838 -26.6838 -26.6838 -11.9497 -11.9497 -11.9496 -11.9496 -10.3451 -10.3451 -10.3384 -10.3384 -10.1089 -10.1089 -10.0994 -10.0994 -10.0474 -10.0474 -10.0451 -10.0451 -3.6381 -3.6381 -3.6368 -3.6368 0.5770 0.5770 0.5773 0.5773 2.4152 2.4152 2.4156 2.4156 7.7290 7.7290 7.7295 7.7295 8.2344 8.2344 8.2359 8.2359 k = 0.5000 0.0844 0.3153 ( 3942 PWs) bands (ev): -26.6838 -26.6838 -26.6838 -26.6838 -11.9525 -11.9525 -11.9525 -11.9525 -10.3423 -10.3423 -10.3363 -10.3363 -10.1059 -10.1059 -10.0970 -10.0970 -10.0463 -10.0463 -10.0439 -10.0439 -3.6430 -3.6430 -3.6418 -3.6418 0.5781 0.5781 0.5783 0.5783 2.4150 2.4150 2.4153 2.4153 7.7177 7.7177 7.7182 7.7182 8.2312 8.2312 8.2326 8.2326 k = 0.5000 0.0724 0.3153 ( 3938 PWs) bands (ev): -26.6839 -26.6839 -26.6839 -26.6839 -11.9551 -11.9551 -11.9550 -11.9550 -10.3397 -10.3397 -10.3345 -10.3345 -10.1032 -10.1032 -10.0950 -10.0950 -10.0452 -10.0452 -10.0429 -10.0429 -3.6472 -3.6472 -3.6462 -3.6462 0.5791 0.5791 0.5792 0.5792 2.4147 2.4147 2.4150 2.4150 7.7077 7.7077 7.7081 7.7081 8.2286 8.2286 8.2298 8.2298 k = 0.5000 0.0603 0.3153 ( 3932 PWs) bands (ev): -26.6839 -26.6839 -26.6839 -26.6839 -11.9572 -11.9572 -11.9572 -11.9572 -10.3375 -10.3375 -10.3330 -10.3330 -10.1006 -10.1006 -10.0935 -10.0935 -10.0443 -10.0443 -10.0421 -10.0421 -3.6508 -3.6508 -3.6499 -3.6499 0.5799 0.5799 0.5800 0.5800 2.4145 2.4145 2.4148 2.4148 7.6991 7.6991 7.6994 7.6994 8.2266 8.2266 8.2276 8.2276 k = 0.5000 0.0482 0.3153 ( 3932 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9590 -11.9590 -11.9590 -11.9590 -10.3355 -10.3355 -10.3319 -10.3319 -10.0984 -10.0984 -10.0924 -10.0924 -10.0434 -10.0434 -10.0415 -10.0415 -3.6538 -3.6538 -3.6531 -3.6531 0.5806 0.5806 0.5807 0.5807 2.4143 2.4143 2.4145 2.4145 7.6920 7.6920 7.6922 7.6922 8.2250 8.2250 8.2258 8.2258 k = 0.5000 0.0362 0.3153 ( 3928 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9604 -11.9604 -11.9604 -11.9604 -10.3339 -10.3339 -10.3311 -10.3311 -10.0964 -10.0964 -10.0918 -10.0918 -10.0426 -10.0426 -10.0410 -10.0410 -3.6562 -3.6562 -3.6556 -3.6556 0.5811 0.5811 0.5812 0.5812 2.4142 2.4142 2.4143 2.4143 7.6864 7.6864 7.6866 7.6866 8.2238 8.2238 8.2244 8.2244 k = 0.5000 0.0241 0.3153 ( 3928 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9614 -11.9614 -11.9614 -11.9614 -10.3326 -10.3326 -10.3307 -10.3307 -10.0947 -10.0947 -10.0916 -10.0916 -10.0419 -10.0419 -10.0408 -10.0408 -3.6578 -3.6578 -3.6575 -3.6575 0.5815 0.5815 0.5816 0.5816 2.4141 2.4141 2.4142 2.4142 7.6824 7.6824 7.6825 7.6825 8.2230 8.2230 8.2234 8.2234 k = 0.5000 0.0121 0.3153 ( 3924 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9620 -11.9620 -11.9620 -11.9620 -10.3316 -10.3316 -10.3307 -10.3307 -10.0934 -10.0934 -10.0918 -10.0918 -10.0413 -10.0413 -10.0408 -10.0408 -3.6588 -3.6588 -3.6586 -3.6586 0.5818 0.5818 0.5818 0.5818 2.4140 2.4140 2.4141 2.4141 7.6799 7.6799 7.6800 7.6800 8.2226 8.2226 8.2228 8.2228 k = 0.5000-0.0000 0.3153 ( 3924 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9622 -11.9622 -11.9622 -11.9622 -10.3310 -10.3310 -10.3310 -10.3310 -10.0924 -10.0924 -10.0924 -10.0924 -10.0410 -10.0410 -10.0410 -10.0410 -3.6590 -3.6590 -3.6590 -3.6590 0.5819 0.5819 0.5819 0.5819 2.4140 2.4140 2.4140 2.4140 7.6792 7.6792 7.6792 7.6792 8.2225 8.2225 8.2225 8.2225 k = 0.5000-0.0000 0.3153 ( 3924 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9622 -11.9622 -11.9622 -11.9622 -10.3310 -10.3310 -10.3310 -10.3310 -10.0924 -10.0924 -10.0924 -10.0924 -10.0410 -10.0410 -10.0410 -10.0410 -3.6590 -3.6590 -3.6590 -3.6590 0.5819 0.5819 0.5819 0.5819 2.4140 2.4140 2.4140 2.4140 7.6792 7.6792 7.6792 7.6792 8.2225 8.2225 8.2225 8.2225 k = 0.5000-0.0000 0.3032 ( 3922 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9620 -11.9620 -11.9620 -11.9620 -10.3316 -10.3316 -10.3305 -10.3305 -10.0940 -10.0940 -10.0912 -10.0912 -10.0418 -10.0418 -10.0401 -10.0401 -3.6590 -3.6590 -3.6590 -3.6590 0.5824 0.5824 0.5825 0.5825 2.4141 2.4141 2.4141 2.4141 7.6782 7.6782 7.6783 7.6783 8.2221 8.2221 8.2221 8.2221 k = 0.5000-0.0000 0.2910 ( 3928 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9615 -11.9615 -11.9614 -11.9614 -10.3326 -10.3326 -10.3304 -10.3304 -10.0960 -10.0960 -10.0904 -10.0904 -10.0426 -10.0426 -10.0392 -10.0392 -3.6587 -3.6587 -3.6587 -3.6587 0.5842 0.5842 0.5844 0.5844 2.4142 2.4142 2.4142 2.4142 7.6755 7.6755 7.6756 7.6756 8.2207 8.2207 8.2207 8.2207 k = 0.5000-0.0000 0.2789 ( 3934 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9605 -11.9605 -11.9604 -11.9604 -10.3338 -10.3338 -10.3305 -10.3305 -10.0983 -10.0983 -10.0902 -10.0902 -10.0433 -10.0433 -10.0384 -10.0384 -3.6583 -3.6583 -3.6583 -3.6583 0.5872 0.5872 0.5874 0.5874 2.4144 2.4144 2.4144 2.4144 7.6711 7.6711 7.6711 7.6711 8.2183 8.2183 8.2183 8.2183 k = 0.5000-0.0000 0.2668 ( 3936 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9592 -11.9592 -11.9590 -11.9590 -10.3353 -10.3353 -10.3310 -10.3310 -10.1009 -10.1009 -10.0905 -10.0905 -10.0439 -10.0439 -10.0375 -10.0375 -3.6578 -3.6578 -3.6577 -3.6577 0.5913 0.5913 0.5916 0.5916 2.4147 2.4147 2.4148 2.4148 7.6649 7.6649 7.6650 7.6650 8.2150 8.2150 8.2150 8.2150 k = 0.5000-0.0000 0.2547 ( 3934 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9576 -11.9576 -11.9573 -11.9573 -10.3369 -10.3369 -10.3317 -10.3317 -10.1037 -10.1037 -10.0912 -10.0912 -10.0442 -10.0442 -10.0368 -10.0368 -3.6570 -3.6570 -3.6570 -3.6570 0.5965 0.5965 0.5968 0.5968 2.4150 2.4150 2.4151 2.4151 7.6573 7.6573 7.6574 7.6574 8.2107 8.2107 8.2107 8.2107 k = 0.5000-0.0000 0.2425 ( 3940 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9556 -11.9556 -11.9553 -11.9553 -10.3389 -10.3389 -10.3327 -10.3327 -10.1067 -10.1067 -10.0925 -10.0925 -10.0444 -10.0444 -10.0362 -10.0362 -3.6562 -3.6562 -3.6562 -3.6562 0.6027 0.6027 0.6031 0.6031 2.4155 2.4155 2.4156 2.4156 7.6484 7.6484 7.6485 7.6485 8.2054 8.2054 8.2055 8.2055 k = 0.5000-0.0000 0.2304 ( 3944 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9533 -11.9533 -11.9530 -11.9530 -10.3410 -10.3410 -10.3340 -10.3340 -10.1098 -10.1098 -10.0942 -10.0942 -10.0444 -10.0444 -10.0356 -10.0356 -3.6552 -3.6552 -3.6552 -3.6552 0.6099 0.6099 0.6103 0.6103 2.4160 2.4160 2.4161 2.4161 7.6383 7.6383 7.6384 7.6384 8.1992 8.1992 8.1992 8.1992 k = 0.5000-0.0000 0.2183 ( 3952 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9508 -11.9508 -11.9504 -11.9504 -10.3433 -10.3433 -10.3356 -10.3356 -10.1129 -10.1129 -10.0964 -10.0964 -10.0443 -10.0443 -10.0351 -10.0351 -3.6542 -3.6542 -3.6542 -3.6542 0.6179 0.6179 0.6184 0.6184 2.4165 2.4165 2.4166 2.4166 7.6273 7.6273 7.6273 7.6273 8.1919 8.1919 8.1919 8.1919 k = 0.5000-0.0000 0.2062 ( 3954 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9480 -11.9480 -11.9476 -11.9476 -10.3457 -10.3457 -10.3375 -10.3375 -10.1161 -10.1161 -10.0988 -10.0988 -10.0441 -10.0441 -10.0348 -10.0348 -3.6530 -3.6530 -3.6530 -3.6530 0.6267 0.6267 0.6272 0.6272 2.4171 2.4171 2.4172 2.4172 7.6155 7.6155 7.6156 7.6156 8.1837 8.1837 8.1837 8.1837 k = 0.5000-0.0000 0.1940 ( 3956 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9450 -11.9450 -11.9445 -11.9445 -10.3483 -10.3483 -10.3396 -10.3396 -10.1192 -10.1192 -10.1015 -10.1015 -10.0438 -10.0438 -10.0345 -10.0345 -3.6518 -3.6518 -3.6518 -3.6518 0.6360 0.6360 0.6366 0.6366 2.4177 2.4177 2.4178 2.4178 7.6032 7.6032 7.6032 7.6032 8.1746 8.1746 8.1747 8.1747 k = 0.5000-0.0000 0.1819 ( 3964 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9418 -11.9418 -11.9414 -11.9414 -10.3510 -10.3510 -10.3420 -10.3420 -10.1223 -10.1223 -10.1044 -10.1044 -10.0434 -10.0434 -10.0343 -10.0343 -3.6505 -3.6505 -3.6505 -3.6505 0.6459 0.6459 0.6464 0.6464 2.4183 2.4183 2.4185 2.4185 7.5905 7.5905 7.5906 7.5906 8.1648 8.1648 8.1648 8.1648 k = 0.5000-0.0000 0.1698 ( 3958 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9386 -11.9386 -11.9381 -11.9381 -10.3538 -10.3538 -10.3446 -10.3446 -10.1253 -10.1253 -10.1075 -10.1075 -10.0430 -10.0430 -10.0341 -10.0341 -3.6491 -3.6491 -3.6491 -3.6491 0.6561 0.6561 0.6566 0.6566 2.4190 2.4190 2.4191 2.4191 7.5778 7.5778 7.5778 7.5778 8.1542 8.1542 8.1543 8.1543 k = 0.5000-0.0000 0.1576 ( 3960 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9352 -11.9352 -11.9347 -11.9347 -10.3566 -10.3566 -10.3473 -10.3473 -10.1281 -10.1281 -10.1106 -10.1106 -10.0425 -10.0425 -10.0340 -10.0340 -3.6478 -3.6478 -3.6478 -3.6478 0.6665 0.6665 0.6670 0.6670 2.4196 2.4196 2.4198 2.4198 7.5651 7.5651 7.5651 7.5651 8.1431 8.1431 8.1432 8.1432 k = 0.5000-0.0000 0.1455 ( 3962 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9318 -11.9318 -11.9313 -11.9313 -10.3595 -10.3595 -10.3503 -10.3503 -10.1307 -10.1307 -10.1138 -10.1138 -10.0420 -10.0420 -10.0340 -10.0340 -3.6464 -3.6464 -3.6464 -3.6464 0.6769 0.6769 0.6775 0.6775 2.4203 2.4203 2.4204 2.4204 7.5527 7.5527 7.5527 7.5527 8.1317 8.1317 8.1317 8.1317 k = 0.5000-0.0000 0.1334 ( 3962 PWs) bands (ev): -26.6841 -26.6841 -26.6841 -26.6841 -11.9285 -11.9285 -11.9280 -11.9280 -10.3623 -10.3623 -10.3533 -10.3533 -10.1330 -10.1330 -10.1169 -10.1169 -10.0416 -10.0416 -10.0340 -10.0340 -3.6451 -3.6451 -3.6451 -3.6451 0.6872 0.6872 0.6878 0.6878 2.4209 2.4209 2.4210 2.4210 7.5406 7.5406 7.5407 7.5407 8.1200 8.1200 8.1201 8.1201 k = 0.5000-0.0000 0.1213 ( 3962 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9252 -11.9252 -11.9247 -11.9247 -10.3650 -10.3650 -10.3564 -10.3564 -10.1352 -10.1352 -10.1199 -10.1199 -10.0411 -10.0411 -10.0341 -10.0341 -3.6438 -3.6438 -3.6438 -3.6438 0.6973 0.6973 0.6978 0.6978 2.4214 2.4214 2.4216 2.4216 7.5292 7.5292 7.5292 7.5292 8.1084 8.1084 8.1085 8.1085 k = 0.5000-0.0000 0.1091 ( 3966 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9221 -11.9221 -11.9216 -11.9216 -10.3676 -10.3676 -10.3595 -10.3595 -10.1371 -10.1371 -10.1229 -10.1229 -10.0406 -10.0406 -10.0343 -10.0343 -3.6426 -3.6426 -3.6426 -3.6426 0.7070 0.7070 0.7075 0.7075 2.4220 2.4220 2.4221 2.4221 7.5184 7.5184 7.5184 7.5184 8.0970 8.0970 8.0971 8.0971 k = 0.5000-0.0000 0.0970 ( 3964 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9191 -11.9191 -11.9187 -11.9187 -10.3701 -10.3701 -10.3625 -10.3625 -10.1386 -10.1386 -10.1257 -10.1257 -10.0401 -10.0401 -10.0344 -10.0344 -3.6415 -3.6415 -3.6414 -3.6414 0.7161 0.7161 0.7166 0.7166 2.4225 2.4225 2.4226 2.4226 7.5085 7.5085 7.5085 7.5085 8.0860 8.0860 8.0862 8.0862 k = 0.5000-0.0000 0.0849 ( 3962 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9163 -11.9163 -11.9160 -11.9160 -10.3723 -10.3723 -10.3654 -10.3654 -10.1399 -10.1399 -10.1284 -10.1284 -10.0397 -10.0397 -10.0346 -10.0346 -3.6404 -3.6404 -3.6404 -3.6404 0.7245 0.7245 0.7250 0.7250 2.4230 2.4230 2.4231 2.4231 7.4995 7.4995 7.4995 7.4995 8.0758 8.0758 8.0759 8.0759 k = 0.5000-0.0000 0.0728 ( 3970 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9139 -11.9139 -11.9135 -11.9135 -10.3742 -10.3742 -10.3682 -10.3682 -10.1410 -10.1410 -10.1309 -10.1309 -10.0392 -10.0392 -10.0349 -10.0349 -3.6395 -3.6395 -3.6395 -3.6395 0.7321 0.7321 0.7325 0.7325 2.4234 2.4234 2.4235 2.4235 7.4915 7.4915 7.4915 7.4915 8.0664 8.0664 8.0665 8.0665 k = 0.5000-0.0000 0.0606 ( 3968 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9117 -11.9117 -11.9114 -11.9114 -10.3759 -10.3759 -10.3707 -10.3707 -10.1417 -10.1417 -10.1331 -10.1331 -10.0388 -10.0388 -10.0351 -10.0351 -3.6386 -3.6386 -3.6386 -3.6386 0.7388 0.7388 0.7391 0.7391 2.4237 2.4237 2.4238 2.4238 7.4847 7.4847 7.4847 7.4847 8.0580 8.0580 8.0581 8.0581 k = 0.5000-0.0000 0.0485 ( 3970 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9098 -11.9098 -11.9096 -11.9096 -10.3772 -10.3772 -10.3729 -10.3729 -10.1421 -10.1421 -10.1352 -10.1352 -10.0383 -10.0383 -10.0354 -10.0354 -3.6379 -3.6379 -3.6379 -3.6379 0.7444 0.7444 0.7446 0.7446 2.4240 2.4240 2.4241 2.4241 7.4790 7.4790 7.4790 7.4790 8.0510 8.0510 8.0511 8.0511 k = 0.5000-0.0000 0.0364 ( 3970 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9083 -11.9083 -11.9082 -11.9082 -10.3781 -10.3781 -10.3749 -10.3749 -10.1422 -10.1422 -10.1370 -10.1370 -10.0379 -10.0379 -10.0357 -10.0357 -3.6374 -3.6374 -3.6374 -3.6374 0.7488 0.7488 0.7490 0.7490 2.4242 2.4242 2.4243 2.4243 7.4745 7.4745 7.4745 7.4745 8.0453 8.0453 8.0454 8.0454 k = 0.5000-0.0000 0.0243 ( 3972 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9073 -11.9073 -11.9071 -11.9071 -10.3786 -10.3786 -10.3764 -10.3764 -10.1420 -10.1420 -10.1385 -10.1385 -10.0375 -10.0375 -10.0361 -10.0361 -3.6370 -3.6370 -3.6370 -3.6370 0.7521 0.7521 0.7522 0.7522 2.4244 2.4244 2.4244 2.4244 7.4712 7.4712 7.4712 7.4712 8.0412 8.0412 8.0412 8.0412 k = 0.5000-0.0000 0.0121 ( 3976 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9066 -11.9066 -11.9065 -11.9065 -10.3787 -10.3787 -10.3776 -10.3776 -10.1416 -10.1416 -10.1398 -10.1398 -10.0371 -10.0371 -10.0364 -10.0364 -3.6368 -3.6368 -3.6368 -3.6368 0.7541 0.7541 0.7541 0.7541 2.4245 2.4245 2.4245 2.4245 7.4693 7.4693 7.4693 7.4693 8.0387 8.0387 8.0387 8.0387 k = 0.5000-0.0000-0.0000 ( 3980 PWs) bands (ev): -26.6842 -26.6842 -26.6842 -26.6842 -11.9064 -11.9064 -11.9064 -11.9064 -10.3784 -10.3784 -10.3784 -10.3784 -10.1408 -10.1408 -10.1408 -10.1408 -10.0368 -10.0368 -10.0368 -10.0368 -3.6367 -3.6367 -3.6367 -3.6367 0.7547 0.7547 0.7547 0.7547 2.4245 2.4245 2.4245 2.4245 7.4686 7.4686 7.4686 7.4686 8.0378 8.0378 8.0378 8.0378 k = 0.0000 0.0000 0.3153 ( 3970 PWs) bands (ev): -26.7102 -26.7102 -26.6882 -26.6882 -12.2135 -12.2135 -11.8107 -11.8107 -10.4018 -10.4018 -10.2822 -10.2822 -10.1730 -10.1730 -10.0598 -10.0598 -10.0326 -10.0326 -9.9549 -9.9549 -2.9084 -2.9084 -2.5283 -2.5283 0.1080 0.1080 0.3468 0.3468 2.4092 2.4092 2.8028 2.8028 5.9386 5.9386 6.8001 6.8001 7.7307 7.7307 7.7615 7.7615 k = 0.0122-0.0000 0.3153 ( 3960 PWs) bands (ev): -26.7101 -26.7101 -26.6882 -26.6882 -12.2132 -12.2132 -11.8108 -11.8108 -10.4017 -10.4017 -10.2822 -10.2822 -10.1729 -10.1729 -10.0599 -10.0599 -10.0326 -10.0326 -9.9549 -9.9549 -2.9098 -2.9098 -2.5300 -2.5300 0.1087 0.1087 0.3473 0.3473 2.4091 2.4091 2.8025 2.8025 5.9409 5.9409 6.8026 6.8026 7.7321 7.7321 7.7635 7.7635 k = 0.0244-0.0000 0.3153 ( 3958 PWs) bands (ev): -26.7100 -26.7100 -26.6881 -26.6881 -12.2125 -12.2125 -11.8109 -11.8109 -10.4016 -10.4016 -10.2822 -10.2822 -10.1727 -10.1727 -10.0603 -10.0603 -10.0327 -10.0327 -9.9551 -9.9551 -2.9140 -2.9140 -2.5353 -2.5353 0.1106 0.1106 0.3486 0.3486 2.4088 2.4088 2.8013 2.8013 5.9478 5.9478 6.8100 6.8100 7.7361 7.7361 7.7694 7.7694 k = 0.0366-0.0000 0.3153 ( 3952 PWs) bands (ev): -26.7099 -26.7099 -26.6880 -26.6880 -12.2114 -12.2114 -11.8112 -11.8112 -10.4013 -10.4013 -10.2824 -10.2824 -10.1723 -10.1723 -10.0609 -10.0609 -10.0329 -10.0329 -9.9553 -9.9553 -2.9209 -2.9209 -2.5440 -2.5440 0.1139 0.1139 0.3508 0.3508 2.4081 2.4081 2.7993 2.7993 5.9593 5.9593 6.8222 6.8222 7.7427 7.7427 7.7792 7.7792 k = 0.0488-0.0000 0.3153 ( 3952 PWs) bands (ev): -26.7097 -26.7097 -26.6879 -26.6879 -12.2098 -12.2098 -11.8116 -11.8116 -10.4010 -10.4010 -10.2825 -10.2825 -10.1717 -10.1717 -10.0618 -10.0618 -10.0332 -10.0332 -9.9556 -9.9556 -2.9304 -2.9304 -2.5561 -2.5561 0.1185 0.1185 0.3539 0.3539 2.4072 2.4072 2.7965 2.7965 5.9753 5.9753 6.8392 6.8392 7.7520 7.7520 7.7929 7.7929 k = 0.0610-0.0000 0.3153 ( 3946 PWs) bands (ev): -26.7094 -26.7094 -26.6878 -26.6878 -12.2077 -12.2077 -11.8121 -11.8121 -10.4005 -10.4005 -10.2827 -10.2827 -10.1709 -10.1709 -10.0628 -10.0628 -10.0335 -10.0335 -9.9560 -9.9560 -2.9425 -2.9425 -2.5714 -2.5714 0.1243 0.1243 0.3578 0.3578 2.4061 2.4061 2.7930 2.7930 5.9956 5.9956 6.8608 6.8608 7.7637 7.7637 7.8103 7.8103 k = 0.0732-0.0000 0.3153 ( 3952 PWs) bands (ev): -26.7091 -26.7091 -26.6876 -26.6876 -12.2052 -12.2052 -11.8128 -11.8128 -10.4000 -10.4000 -10.2830 -10.2830 -10.1700 -10.1700 -10.0641 -10.0641 -10.0340 -10.0340 -9.9565 -9.9565 -2.9572 -2.9572 -2.5900 -2.5900 0.1313 0.1313 0.3625 0.3625 2.4048 2.4048 2.7887 2.7887 6.0202 6.0202 6.8868 6.8868 7.7779 7.7779 7.8312 7.8312 k = 0.0854-0.0000 0.3153 ( 3944 PWs) bands (ev): -26.7087 -26.7087 -26.6875 -26.6875 -12.2023 -12.2023 -11.8136 -11.8136 -10.3994 -10.3994 -10.2833 -10.2833 -10.1690 -10.1690 -10.0656 -10.0656 -10.0345 -10.0345 -9.9570 -9.9570 -2.9742 -2.9742 -2.6114 -2.6114 0.1394 0.1394 0.3679 0.3679 2.4032 2.4032 2.7836 2.7836 6.0489 6.0489 6.9169 6.9169 7.7944 7.7944 7.8556 7.8556 k = 0.0976-0.0000 0.3153 ( 3946 PWs) bands (ev): -26.7083 -26.7083 -26.6873 -26.6873 -12.1989 -12.1989 -11.8145 -11.8145 -10.3987 -10.3987 -10.2837 -10.2837 -10.1678 -10.1678 -10.0672 -10.0672 -10.0351 -10.0351 -9.9577 -9.9577 -2.9934 -2.9934 -2.6357 -2.6357 0.1485 0.1485 0.3741 0.3741 2.4014 2.4014 2.7779 2.7779 6.0814 6.0814 6.9507 6.9507 7.8129 7.8129 7.8832 7.8832 k = 0.1098-0.0000 0.3153 ( 3938 PWs) bands (ev): -26.7078 -26.7078 -26.6870 -26.6870 -12.1951 -12.1951 -11.8156 -11.8156 -10.3979 -10.3979 -10.2841 -10.2841 -10.1664 -10.1664 -10.0689 -10.0689 -10.0357 -10.0357 -9.9585 -9.9585 -3.0147 -3.0147 -2.6627 -2.6627 0.1587 0.1587 0.3810 0.3810 2.3995 2.3995 2.7713 2.7713 6.1176 6.1176 6.9881 6.9881 7.8335 7.8335 7.9137 7.9137 k = 0.1220-0.0000 0.3153 ( 3938 PWs) bands (ev): -26.7072 -26.7072 -26.6868 -26.6868 -12.1910 -12.1910 -11.8169 -11.8169 -10.3970 -10.3970 -10.2845 -10.2845 -10.1649 -10.1649 -10.0707 -10.0707 -10.0365 -10.0365 -9.9594 -9.9594 -3.0379 -3.0379 -2.6920 -2.6920 0.1698 0.1698 0.3886 0.3886 2.3973 2.3973 2.7641 2.7641 6.1573 6.1573 7.0285 7.0285 7.8557 7.8557 7.9469 7.9469 k = 0.1341-0.0000 0.3153 ( 3942 PWs) bands (ev): -26.7067 -26.7067 -26.6866 -26.6866 -12.1864 -12.1864 -11.8183 -11.8183 -10.3960 -10.3960 -10.2850 -10.2850 -10.1633 -10.1633 -10.0726 -10.0726 -10.0373 -10.0373 -9.9604 -9.9604 -3.0627 -3.0627 -2.7235 -2.7235 0.1818 0.1818 0.3967 0.3967 2.3951 2.3951 2.7562 2.7562 6.2001 6.2001 7.0716 7.0716 7.8794 7.8794 7.9825 7.9825 k = 0.1463-0.0000 0.3153 ( 3938 PWs) bands (ev): -26.7061 -26.7061 -26.6863 -26.6863 -12.1815 -12.1815 -11.8199 -11.8199 -10.3949 -10.3949 -10.2856 -10.2856 -10.1615 -10.1615 -10.0745 -10.0745 -10.0382 -10.0382 -9.9615 -9.9615 -3.0891 -3.0891 -2.7571 -2.7571 0.1946 0.1946 0.4054 0.4054 2.3927 2.3927 2.7476 2.7476 6.2459 6.2459 7.1170 7.1170 7.9043 7.9043 8.0199 8.0199 k = 0.1585-0.0000 0.3153 ( 3938 PWs) bands (ev): -26.7054 -26.7054 -26.6860 -26.6860 -12.1763 -12.1763 -11.8216 -11.8216 -10.3937 -10.3937 -10.2862 -10.2862 -10.1596 -10.1596 -10.0764 -10.0764 -10.0392 -10.0392 -9.9627 -9.9627 -3.1168 -3.1168 -2.7923 -2.7923 0.2081 0.2081 0.4145 0.4145 2.3902 2.3902 2.7385 2.7385 6.2943 6.2943 7.1641 7.1641 7.9301 7.9301 8.0588 8.0588 k = 0.1707-0.0000 0.3153 ( 3930 PWs) bands (ev): -26.7047 -26.7047 -26.6857 -26.6857 -12.1706 -12.1706 -11.8236 -11.8236 -10.3925 -10.3925 -10.2868 -10.2868 -10.1576 -10.1576 -10.0783 -10.0783 -10.0403 -10.0403 -9.9639 -9.9639 -3.1456 -3.1456 -2.8291 -2.8291 0.2222 0.2222 0.4241 0.4241 2.3877 2.3877 2.7287 2.7287 6.3450 6.3450 7.2124 7.2124 7.9563 7.9563 8.0987 8.0987 k = 0.1829-0.0000 0.3153 ( 3930 PWs) bands (ev): -26.7039 -26.7039 -26.6854 -26.6854 -12.1647 -12.1647 -11.8258 -11.8258 -10.3911 -10.3911 -10.2875 -10.2875 -10.1554 -10.1554 -10.0801 -10.0801 -10.0414 -10.0414 -9.9654 -9.9654 -3.1752 -3.1752 -2.8671 -2.8671 0.2368 0.2368 0.4340 0.4340 2.3851 2.3851 2.7184 2.7184 6.3979 6.3979 7.2616 7.2616 7.9826 7.9826 8.1391 8.1391 k = 0.1951-0.0000 0.3153 ( 3932 PWs) bands (ev): -26.7032 -26.7032 -26.6851 -26.6851 -12.1585 -12.1585 -11.8282 -11.8282 -10.3897 -10.3897 -10.2882 -10.2882 -10.1532 -10.1532 -10.0819 -10.0819 -10.0425 -10.0425 -9.9669 -9.9669 -3.2056 -3.2056 -2.9061 -2.9061 0.2520 0.2520 0.4442 0.4442 2.3825 2.3825 2.7075 2.7075 6.4524 6.4524 7.3110 7.3110 8.0085 8.0085 8.1792 8.1792 k = 0.2073-0.0000 0.3153 ( 3932 PWs) bands (ev): -26.7024 -26.7024 -26.6848 -26.6848 -12.1520 -12.1520 -11.8308 -11.8308 -10.3881 -10.3881 -10.2891 -10.2891 -10.1508 -10.1508 -10.0836 -10.0836 -10.0437 -10.0437 -9.9686 -9.9686 -3.2364 -3.2364 -2.9460 -2.9460 0.2675 0.2675 0.4545 0.4545 2.3800 2.3800 2.6962 2.6962 6.5085 6.5085 7.3602 7.3602 8.0335 8.0335 8.2184 8.2184 k = 0.2195-0.0000 0.3153 ( 3936 PWs) bands (ev): -26.7016 -26.7016 -26.6845 -26.6845 -12.1453 -12.1453 -11.8337 -11.8337 -10.3865 -10.3865 -10.2899 -10.2899 -10.1484 -10.1484 -10.0851 -10.0851 -10.0450 -10.0450 -9.9704 -9.9704 -3.2674 -3.2674 -2.9864 -2.9864 0.2834 0.2834 0.4650 0.4650 2.3775 2.3775 2.6845 2.6845 6.5656 6.5656 7.4086 7.4086 8.0572 8.0572 8.2560 8.2560 k = 0.2317-0.0000 0.3153 ( 3936 PWs) bands (ev): -26.7007 -26.7007 -26.6842 -26.6842 -12.1383 -12.1383 -11.8367 -11.8367 -10.3848 -10.3848 -10.2909 -10.2909 -10.1458 -10.1458 -10.0865 -10.0865 -10.0462 -10.0462 -9.9723 -9.9723 -3.2985 -3.2985 -3.0272 -3.0272 0.2995 0.2995 0.4755 0.4755 2.3751 2.3751 2.6724 2.6724 6.6236 6.6236 7.4560 7.4560 8.0791 8.0791 8.2914 8.2914 k = 0.2439-0.0000 0.3153 ( 3938 PWs) bands (ev): -26.6998 -26.6998 -26.6839 -26.6839 -12.1311 -12.1311 -11.8401 -11.8401 -10.3830 -10.3830 -10.2919 -10.2919 -10.1432 -10.1432 -10.0877 -10.0877 -10.0475 -10.0475 -9.9743 -9.9743 -3.3294 -3.3294 -3.0681 -3.0681 0.3158 0.3158 0.4860 0.4860 2.3729 2.3729 2.6600 2.6600 6.6822 6.6822 7.5017 7.5017 8.0987 8.0987 8.3237 8.3237 k = 0.2561-0.0000 0.3153 ( 3942 PWs) bands (ev): -26.6990 -26.6990 -26.6837 -26.6837 -12.1237 -12.1237 -11.8436 -11.8436 -10.3812 -10.3812 -10.2929 -10.2929 -10.1404 -10.1404 -10.0888 -10.0888 -10.0488 -10.0488 -9.9765 -9.9765 -3.3600 -3.3600 -3.1090 -3.1090 0.3323 0.3323 0.4964 0.4964 2.3708 2.3708 2.6473 2.6473 6.7410 6.7410 7.5455 7.5455 8.1158 8.1158 8.3524 8.3524 k = 0.2683-0.0000 0.3153 ( 3948 PWs) bands (ev): -26.6981 -26.6981 -26.6834 -26.6834 -12.1161 -12.1161 -11.8474 -11.8474 -10.3792 -10.3792 -10.2940 -10.2940 -10.1377 -10.1377 -10.0897 -10.0897 -10.0502 -10.0502 -9.9787 -9.9787 -3.3900 -3.3900 -3.1496 -3.1496 0.3487 0.3487 0.5067 0.5067 2.3689 2.3689 2.6344 2.6344 6.7998 6.7998 7.5870 7.5870 8.1301 8.1301 8.3769 8.3769 k = 0.2805-0.0000 0.3153 ( 3950 PWs) bands (ev): -26.6972 -26.6972 -26.6832 -26.6832 -12.1084 -12.1084 -11.8515 -11.8515 -10.3772 -10.3772 -10.2953 -10.2953 -10.1349 -10.1349 -10.0903 -10.0903 -10.0515 -10.0515 -9.9812 -9.9812 -3.4193 -3.4193 -3.1897 -3.1897 0.3652 0.3652 0.5166 0.5166 2.3672 2.3672 2.6213 2.6213 6.8583 6.8583 7.6258 7.6258 8.1413 8.1413 8.3967 8.3967 k = 0.2927-0.0000 0.3153 ( 3950 PWs) bands (ev): -26.6963 -26.6963 -26.6829 -26.6829 -12.1006 -12.1006 -11.8558 -11.8558 -10.3751 -10.3751 -10.2965 -10.2965 -10.1320 -10.1320 -10.0907 -10.0907 -10.0528 -10.0528 -9.9837 -9.9837 -3.4476 -3.4476 -3.2291 -3.2291 0.3816 0.3816 0.5263 0.5263 2.3659 2.3659 2.6081 2.6081 6.9162 6.9162 7.6619 7.6619 8.1496 8.1496 8.4116 8.4116 k = 0.3049-0.0000 0.3153 ( 3946 PWs) bands (ev): -26.6954 -26.6954 -26.6827 -26.6827 -12.0926 -12.0926 -11.8603 -11.8603 -10.3728 -10.3728 -10.2979 -10.2979 -10.1292 -10.1292 -10.0908 -10.0908 -10.0541 -10.0541 -9.9863 -9.9863 -3.4748 -3.4748 -3.2677 -3.2677 0.3978 0.3978 0.5356 0.5356 2.3648 2.3648 2.5949 2.5949 6.9734 6.9734 7.6948 7.6948 8.1549 8.1549 8.4215 8.4215 k = 0.3171-0.0000 0.3153 ( 3946 PWs) bands (ev): -26.6945 -26.6945 -26.6825 -26.6825 -12.0845 -12.0845 -11.8651 -11.8651 -10.3706 -10.3706 -10.2993 -10.2993 -10.1263 -10.1263 -10.0908 -10.0908 -10.0553 -10.0553 -9.9891 -9.9891 -3.5008 -3.5008 -3.3053 -3.3053 0.4137 0.4137 0.5443 0.5443 2.3641 2.3641 2.5816 2.5816 7.0297 7.0297 7.7244 7.7244 8.1577 8.1577 8.4265 8.4265 k = 0.3293-0.0000 0.3153 ( 3940 PWs) bands (ev): -26.6936 -26.6936 -26.6824 -26.6824 -12.0763 -12.0763 -11.8702 -11.8702 -10.3682 -10.3682 -10.3008 -10.3008 -10.1235 -10.1235 -10.0905 -10.0905 -10.0565 -10.0565 -9.9920 -9.9920 -3.5254 -3.5254 -3.3417 -3.3417 0.4293 0.4293 0.5526 0.5526 2.3638 2.3638 2.5684 2.5684 7.0848 7.0848 7.7505 7.7505 8.1583 8.1583 8.4270 8.4270 k = 0.3415-0.0000 0.3153 ( 3942 PWs) bands (ev): -26.6928 -26.6928 -26.6822 -26.6822 -12.0681 -12.0681 -11.8754 -11.8754 -10.3658 -10.3658 -10.3024 -10.3024 -10.1207 -10.1207 -10.0900 -10.0900 -10.0576 -10.0576 -9.9950 -9.9950 -3.5484 -3.5484 -3.3768 -3.3768 0.4446 0.4446 0.5602 0.5602 2.3639 2.3639 2.5553 2.5553 7.1385 7.1385 7.7728 7.7728 8.1573 8.1573 8.4233 8.4233 k = 0.3537-0.0000 0.3153 ( 3946 PWs) bands (ev): -26.6919 -26.6919 -26.6821 -26.6821 -12.0598 -12.0598 -11.8810 -11.8810 -10.3633 -10.3633 -10.3041 -10.3041 -10.1180 -10.1180 -10.0893 -10.0893 -10.0586 -10.0586 -9.9982 -9.9982 -3.5698 -3.5698 -3.4104 -3.4104 0.4594 0.4594 0.5672 0.5672 2.3645 2.3645 2.5423 2.5423 7.1908 7.1908 7.7911 7.7911 8.1552 8.1552 8.4159 8.4159 k = 0.3659-0.0000 0.3153 ( 3948 PWs) bands (ev): -26.6911 -26.6911 -26.6821 -26.6821 -12.0515 -12.0515 -11.8867 -11.8867 -10.3607 -10.3607 -10.3059 -10.3059 -10.1154 -10.1154 -10.0886 -10.0886 -10.0594 -10.0594 -10.0014 -10.0014 -3.5893 -3.5893 -3.4424 -3.4424 0.4737 0.4737 0.5734 0.5734 2.3655 2.3655 2.5295 2.5295 7.2415 7.2415 7.8052 7.8052 8.1529 8.1529 8.4054 8.4054 k = 0.3780-0.0000 0.3153 ( 3952 PWs) bands (ev): -26.6903 -26.6903 -26.6820 -26.6820 -12.0432 -12.0432 -11.8926 -11.8926 -10.3581 -10.3581 -10.3078 -10.3078 -10.1128 -10.1128 -10.0877 -10.0877 -10.0599 -10.0599 -10.0048 -10.0048 -3.6069 -3.6069 -3.4726 -3.4726 0.4875 0.4875 0.5789 0.5789 2.3671 2.3671 2.5170 2.5170 7.2905 7.2905 7.8147 7.8147 8.1509 8.1509 8.3924 8.3924 k = 0.3902-0.0000 0.3153 ( 3948 PWs) bands (ev): -26.6895 -26.6895 -26.6821 -26.6821 -12.0349 -12.0349 -11.8988 -11.8988 -10.3555 -10.3555 -10.3097 -10.3097 -10.1104 -10.1104 -10.0870 -10.0870 -10.0601 -10.0601 -10.0082 -10.0082 -3.6224 -3.6224 -3.5010 -3.5010 0.5006 0.5006 0.5835 0.5835 2.3691 2.3691 2.5048 2.5048 7.3378 7.3378 7.8195 7.8195 8.1499 8.1499 8.3775 8.3775 k = 0.4024-0.0000 0.3153 ( 3948 PWs) bands (ev): -26.6888 -26.6888 -26.6821 -26.6821 -12.0266 -12.0266 -11.9052 -11.9052 -10.3528 -10.3528 -10.3118 -10.3118 -10.1081 -10.1081 -10.0864 -10.0864 -10.0599 -10.0599 -10.0117 -10.0117 -3.6359 -3.6359 -3.5275 -3.5275 0.5130 0.5130 0.5872 0.5872 2.3717 2.3717 2.4929 2.4929 7.3833 7.3833 7.8196 7.8196 8.1505 8.1505 8.3610 8.3610 k = 0.4146-0.0000 0.3153 ( 3942 PWs) bands (ev): -26.6881 -26.6881 -26.6822 -26.6822 -12.0183 -12.0183 -11.9117 -11.9117 -10.3501 -10.3501 -10.3139 -10.3139 -10.1058 -10.1058 -10.0861 -10.0861 -10.0591 -10.0591 -10.0153 -10.0153 -3.6471 -3.6471 -3.5519 -3.5519 0.5247 0.5247 0.5900 0.5900 2.3749 2.3749 2.4814 2.4814 7.4269 7.4269 7.8149 7.8149 8.1531 8.1531 8.3436 8.3436 k = 0.4268-0.0000 0.3153 ( 3940 PWs) bands (ev): -26.6874 -26.6874 -26.6823 -26.6823 -12.0101 -12.0101 -11.9184 -11.9184 -10.3473 -10.3473 -10.3161 -10.3161 -10.1037 -10.1037 -10.0861 -10.0861 -10.0577 -10.0577 -10.0190 -10.0190 -3.6560 -3.6560 -3.5742 -3.5742 0.5356 0.5356 0.5919 0.5919 2.3787 2.3787 2.4702 2.4702 7.4687 7.4687 7.8058 7.8058 8.1577 8.1577 8.3256 8.3256 k = 0.4390-0.0000 0.3153 ( 3934 PWs) bands (ev): -26.6867 -26.6867 -26.6825 -26.6825 -12.0019 -12.0019 -11.9253 -11.9253 -10.3446 -10.3446 -10.3184 -10.3184 -10.1016 -10.1016 -10.0865 -10.0865 -10.0559 -10.0559 -10.0226 -10.0226 -3.6626 -3.6626 -3.5942 -3.5942 0.5456 0.5456 0.5928 0.5928 2.3831 2.3831 2.4596 2.4596 7.5086 7.5086 7.7926 7.7926 8.1643 8.1643 8.3074 8.3074 k = 0.4512-0.0000 0.3153 ( 3930 PWs) bands (ev): -26.6861 -26.6861 -26.6827 -26.6827 -11.9938 -11.9938 -11.9324 -11.9324 -10.3418 -10.3418 -10.3208 -10.3208 -10.0996 -10.0996 -10.0872 -10.0872 -10.0535 -10.0535 -10.0263 -10.0263 -3.6668 -3.6668 -3.6119 -3.6119 0.5548 0.5548 0.5927 0.5927 2.3880 2.3880 2.4494 2.4494 7.5467 7.5467 7.7758 7.7758 8.1729 8.1729 8.2893 8.2893 k = 0.4634-0.0000 0.3153 ( 3930 PWs) bands (ev): -26.6855 -26.6855 -26.6830 -26.6830 -11.9858 -11.9858 -11.9397 -11.9397 -10.3391 -10.3391 -10.3233 -10.3233 -10.0977 -10.0977 -10.0882 -10.0882 -10.0508 -10.0508 -10.0301 -10.0301 -3.6685 -3.6685 -3.6273 -3.6273 0.5630 0.5630 0.5915 0.5915 2.3936 2.3936 2.4397 2.4397 7.5827 7.5827 7.7557 7.7557 8.1831 8.1831 8.2716 8.2716 k = 0.4756-0.0000 0.3153 ( 3924 PWs) bands (ev): -26.6850 -26.6850 -26.6833 -26.6833 -11.9778 -11.9778 -11.9470 -11.9470 -10.3363 -10.3363 -10.3258 -10.3258 -10.0958 -10.0958 -10.0894 -10.0894 -10.0477 -10.0477 -10.0338 -10.0338 -3.6678 -3.6678 -3.6404 -3.6404 0.5703 0.5703 0.5893 0.5893 2.3998 2.3998 2.4306 2.4306 7.6169 7.6169 7.7327 7.7327 8.1950 8.1950 8.2544 8.2544 k = 0.4878-0.0000 0.3153 ( 3922 PWs) bands (ev): -26.6845 -26.6845 -26.6836 -26.6836 -11.9699 -11.9699 -11.9546 -11.9546 -10.3336 -10.3336 -10.3283 -10.3283 -10.0941 -10.0941 -10.0908 -10.0908 -10.0444 -10.0444 -10.0374 -10.0374 -3.6647 -3.6647 -3.6509 -3.6509 0.5766 0.5766 0.5861 0.5861 2.4066 2.4066 2.4220 2.4220 7.6491 7.6491 7.7071 7.7071 8.2081 8.2081 8.2380 8.2380 k = 0.5000-0.0000 0.3153 ( 3924 PWs) bands (ev): -26.6840 -26.6840 -26.6840 -26.6840 -11.9622 -11.9622 -11.9622 -11.9622 -10.3310 -10.3310 -10.3310 -10.3310 -10.0924 -10.0924 -10.0924 -10.0924 -10.0410 -10.0410 -10.0410 -10.0410 -3.6590 -3.6590 -3.6590 -3.6590 0.5819 0.5819 0.5819 0.5819 2.4140 2.4140 2.4140 2.4140 7.6792 7.6792 7.6792 7.6792 8.2225 8.2225 8.2225 8.2225 Writing output data file KH2N.save init_run : 0.23s CPU 0.35s WALL ( 1 calls) electrons : 77.08s CPU 78.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 77.08s CPU 78.68s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 308 calls) cegterg : 69.18s CPU 70.42s WALL ( 350 calls) Called by sum_band: Called by *egterg: h_psi : 39.05s CPU 40.10s WALL ( 5951 calls) s_psi : 2.11s CPU 2.04s WALL ( 5951 calls) g_psi : 0.12s CPU 0.15s WALL ( 5293 calls) cdiaghg : 26.34s CPU 26.68s WALL ( 5601 calls) cegterg:over : 2.64s CPU 2.80s WALL ( 5293 calls) cegterg:upda : 2.25s CPU 2.31s WALL ( 5293 calls) cegterg:last : 1.43s CPU 1.40s WALL ( 966 calls) cdiaghg:chol : 1.44s CPU 1.45s WALL ( 5601 calls) cdiaghg:inve : 0.77s CPU 0.77s WALL ( 5601 calls) cdiaghg:para : 1.56s CPU 1.53s WALL ( 11202 calls) Called by h_psi: h_psi:vloc : 34.14s CPU 34.88s WALL ( 5951 calls) h_psi:vnl : 4.75s CPU 5.09s WALL ( 5951 calls) add_vuspsi : 2.38s CPU 2.49s WALL ( 5951 calls) General routines calbec : 2.37s CPU 2.58s WALL ( 5951 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.90s CPU 32.54s WALL ( 513200 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.16s WALL ( 616 calls) Parallel routines fft_scatter : 13.41s CPU 13.86s WALL ( 513223 calls) PWSCF : 1m29.18s CPU 1m40.80s WALL This run was terminated on: 18:55: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=