Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:16 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: ./Fe.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 23 6 701 471 78 Max 30 24 7 704 487 83 Sum 1069 829 249 25287 17251 2921 bravais-lattice index = 14 lattice parameter (alat) = 7.5060 a.u. unit-cell volume = 408.1945 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.505992 celldm(2)= 1.000000 celldm(3)= 0.965257 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.965257 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.035994 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 404 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0024752 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0024752 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0024752 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0024752 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0024752 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0024752 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0024752 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0024752 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0024752 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0024752 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0024752 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024752 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0024752 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0024752 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0024752 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0024752 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0024752 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0024752 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0024752 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0024752 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0024752 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0024752 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0024752 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0024752 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0024752 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0024752 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0024752 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0024752 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0024752 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0024752 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0024752 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0024752 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0024752 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0024752 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0024752 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0024752 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0024752 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0024752 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0024752 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0024752 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0024752 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0024752 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0024752 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0024752 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0024752 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0024752 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0024752 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0024752 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0024752 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0024752 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0024752 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0024752 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0024752 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0024752 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0024752 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0024752 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0024752 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0024752 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0024752 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0024752 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0024752 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0024752 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0024752 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0024752 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0024752 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0024752 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0024752 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0024752 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0024752 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0024752 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0024752 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0024752 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0024752 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0024752 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0024752 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0024752 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0024752 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0024752 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0024752 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0024752 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0024752 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0024752 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0024752 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0024752 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0024752 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0024752 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0024752 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0024752 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0024752 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0024752 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0024752 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0024752 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0024752 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0024752 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0024752 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0024752 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0024752 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024752 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0024752 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0024752 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0024752 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0024752 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0024752 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0024752 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0024752 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0024752 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0024752 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0024752 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0024752 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0024752 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0024752 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0024752 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0024752 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0024752 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0024752 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0024752 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0024752 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0024752 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0024752 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0024752 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0024752 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0024752 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0024752 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0024752 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0024752 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 141) = ( 0.0000000 0.0000000 0.0126341), wk = 0.0024752 k( 142) = ( 0.0000000 0.0000000 0.0252681), wk = 0.0024752 k( 143) = ( 0.0000000 0.0000000 0.0379022), wk = 0.0024752 k( 144) = ( 0.0000000 0.0000000 0.0505363), wk = 0.0024752 k( 145) = ( 0.0000000 0.0000000 0.0631704), wk = 0.0024752 k( 146) = ( 0.0000000 0.0000000 0.0758044), wk = 0.0024752 k( 147) = ( 0.0000000 0.0000000 0.0884385), wk = 0.0024752 k( 148) = ( 0.0000000 0.0000000 0.1010726), wk = 0.0024752 k( 149) = ( 0.0000000 0.0000000 0.1137066), wk = 0.0024752 k( 150) = ( 0.0000000 0.0000000 0.1263407), wk = 0.0024752 k( 151) = ( 0.0000000 0.0000000 0.1389748), wk = 0.0024752 k( 152) = ( 0.0000000 0.0000000 0.1516088), wk = 0.0024752 k( 153) = ( 0.0000000 0.0000000 0.1642429), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.1768770), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.1895111), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.2021451), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.2147792), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.2274133), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.2400473), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.2526814), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.2653155), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.2779495), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.2905836), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.3032177), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.3158518), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.3284858), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.3411199), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.3537540), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.3663880), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.3790221), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.3916562), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.4042902), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.4169243), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.4295584), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.4421925), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.4548265), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.4674606), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.4800947), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.4927287), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.5053628), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.5179969), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.5179969), wk = 0.0024752 k( 183) = ( 0.0000000 0.0125000 0.5179969), wk = 0.0024752 k( 184) = ( 0.0000000 0.0250000 0.5179969), wk = 0.0024752 k( 185) = ( 0.0000000 0.0375000 0.5179969), wk = 0.0024752 k( 186) = ( 0.0000000 0.0500000 0.5179969), wk = 0.0024752 k( 187) = ( 0.0000000 0.0625000 0.5179969), wk = 0.0024752 k( 188) = ( 0.0000000 0.0750000 0.5179969), wk = 0.0024752 k( 189) = ( 0.0000000 0.0875000 0.5179969), wk = 0.0024752 k( 190) = ( 0.0000000 0.1000000 0.5179969), wk = 0.0024752 k( 191) = ( 0.0000000 0.1125000 0.5179969), wk = 0.0024752 k( 192) = ( 0.0000000 0.1250000 0.5179969), wk = 0.0024752 k( 193) = ( 0.0000000 0.1375000 0.5179969), wk = 0.0024752 k( 194) = ( 0.0000000 0.1500000 0.5179969), wk = 0.0024752 k( 195) = ( 0.0000000 0.1625000 0.5179969), wk = 0.0024752 k( 196) = ( 0.0000000 0.1750000 0.5179969), wk = 0.0024752 k( 197) = ( 0.0000000 0.1875000 0.5179969), wk = 0.0024752 k( 198) = ( 0.0000000 0.2000000 0.5179969), wk = 0.0024752 k( 199) = ( 0.0000000 0.2125000 0.5179969), wk = 0.0024752 k( 200) = ( 0.0000000 0.2250000 0.5179969), wk = 0.0024752 k( 201) = ( 0.0000000 0.2375000 0.5179969), wk = 0.0024752 k( 202) = ( 0.0000000 0.2500000 0.5179969), wk = 0.0024752 k( 203) = ( 0.0000000 0.2625000 0.5179969), wk = 0.0024752 k( 204) = ( 0.0000000 0.2750000 0.5179969), wk = 0.0024752 k( 205) = ( 0.0000000 0.2875000 0.5179969), wk = 0.0024752 k( 206) = ( 0.0000000 0.3000000 0.5179969), wk = 0.0024752 k( 207) = ( 0.0000000 0.3125000 0.5179969), wk = 0.0024752 k( 208) = ( 0.0000000 0.3250000 0.5179969), wk = 0.0024752 k( 209) = ( 0.0000000 0.3375000 0.5179969), wk = 0.0024752 k( 210) = ( 0.0000000 0.3500000 0.5179969), wk = 0.0024752 k( 211) = ( 0.0000000 0.3625000 0.5179969), wk = 0.0024752 k( 212) = ( 0.0000000 0.3750000 0.5179969), wk = 0.0024752 k( 213) = ( 0.0000000 0.3875000 0.5179969), wk = 0.0024752 k( 214) = ( 0.0000000 0.4000000 0.5179969), wk = 0.0024752 k( 215) = ( 0.0000000 0.4125000 0.5179969), wk = 0.0024752 k( 216) = ( 0.0000000 0.4250000 0.5179969), wk = 0.0024752 k( 217) = ( 0.0000000 0.4375000 0.5179969), wk = 0.0024752 k( 218) = ( 0.0000000 0.4500000 0.5179969), wk = 0.0024752 k( 219) = ( 0.0000000 0.4625000 0.5179969), wk = 0.0024752 k( 220) = ( 0.0000000 0.4750000 0.5179969), wk = 0.0024752 k( 221) = ( 0.0000000 0.4875000 0.5179969), wk = 0.0024752 k( 222) = ( 0.0000000 0.5000000 0.5179969), wk = 0.0024752 k( 223) = ( 0.0000000 0.5000000 0.5179969), wk = 0.0024752 k( 224) = ( 0.0125000 0.5000000 0.5179969), wk = 0.0024752 k( 225) = ( 0.0250000 0.5000000 0.5179969), wk = 0.0024752 k( 226) = ( 0.0375000 0.5000000 0.5179969), wk = 0.0024752 k( 227) = ( 0.0500000 0.5000000 0.5179969), wk = 0.0024752 k( 228) = ( 0.0625000 0.5000000 0.5179969), wk = 0.0024752 k( 229) = ( 0.0750000 0.5000000 0.5179969), wk = 0.0024752 k( 230) = ( 0.0875000 0.5000000 0.5179969), wk = 0.0024752 k( 231) = ( 0.1000000 0.5000000 0.5179969), wk = 0.0024752 k( 232) = ( 0.1125000 0.5000000 0.5179969), wk = 0.0024752 k( 233) = ( 0.1250000 0.5000000 0.5179969), wk = 0.0024752 k( 234) = ( 0.1375000 0.5000000 0.5179969), wk = 0.0024752 k( 235) = ( 0.1500000 0.5000000 0.5179969), wk = 0.0024752 k( 236) = ( 0.1625000 0.5000000 0.5179969), wk = 0.0024752 k( 237) = ( 0.1750000 0.5000000 0.5179969), wk = 0.0024752 k( 238) = ( 0.1875000 0.5000000 0.5179969), wk = 0.0024752 k( 239) = ( 0.2000000 0.5000000 0.5179969), wk = 0.0024752 k( 240) = ( 0.2125000 0.5000000 0.5179969), wk = 0.0024752 k( 241) = ( 0.2250000 0.5000000 0.5179969), wk = 0.0024752 k( 242) = ( 0.2375000 0.5000000 0.5179969), wk = 0.0024752 k( 243) = ( 0.2500000 0.5000000 0.5179969), wk = 0.0024752 k( 244) = ( 0.2625000 0.5000000 0.5179969), wk = 0.0024752 k( 245) = ( 0.2750000 0.5000000 0.5179969), wk = 0.0024752 k( 246) = ( 0.2875000 0.5000000 0.5179969), wk = 0.0024752 k( 247) = ( 0.3000000 0.5000000 0.5179969), wk = 0.0024752 k( 248) = ( 0.3125000 0.5000000 0.5179969), wk = 0.0024752 k( 249) = ( 0.3250000 0.5000000 0.5179969), wk = 0.0024752 k( 250) = ( 0.3375000 0.5000000 0.5179969), wk = 0.0024752 k( 251) = ( 0.3500000 0.5000000 0.5179969), wk = 0.0024752 k( 252) = ( 0.3625000 0.5000000 0.5179969), wk = 0.0024752 k( 253) = ( 0.3750000 0.5000000 0.5179969), wk = 0.0024752 k( 254) = ( 0.3875000 0.5000000 0.5179969), wk = 0.0024752 k( 255) = ( 0.4000000 0.5000000 0.5179969), wk = 0.0024752 k( 256) = ( 0.4125000 0.5000000 0.5179969), wk = 0.0024752 k( 257) = ( 0.4250000 0.5000000 0.5179969), wk = 0.0024752 k( 258) = ( 0.4375000 0.5000000 0.5179969), wk = 0.0024752 k( 259) = ( 0.4500000 0.5000000 0.5179969), wk = 0.0024752 k( 260) = ( 0.4625000 0.5000000 0.5179969), wk = 0.0024752 k( 261) = ( 0.4750000 0.5000000 0.5179969), wk = 0.0024752 k( 262) = ( 0.4875000 0.5000000 0.5179969), wk = 0.0024752 k( 263) = ( 0.5000000 0.5000000 0.5179969), wk = 0.0024752 k( 264) = ( 0.5000000 0.5000000 0.5179969), wk = 0.0024752 k( 265) = ( 0.4910714 0.4910714 0.5179969), wk = 0.0024752 k( 266) = ( 0.4821429 0.4821429 0.5179969), wk = 0.0024752 k( 267) = ( 0.4732143 0.4732143 0.5179969), wk = 0.0024752 k( 268) = ( 0.4642857 0.4642857 0.5179969), wk = 0.0024752 k( 269) = ( 0.4553571 0.4553571 0.5179969), wk = 0.0024752 k( 270) = ( 0.4464286 0.4464286 0.5179969), wk = 0.0024752 k( 271) = ( 0.4375000 0.4375000 0.5179969), wk = 0.0024752 k( 272) = ( 0.4285714 0.4285714 0.5179969), wk = 0.0024752 k( 273) = ( 0.4196429 0.4196429 0.5179969), wk = 0.0024752 k( 274) = ( 0.4107143 0.4107143 0.5179969), wk = 0.0024752 k( 275) = ( 0.4017857 0.4017857 0.5179969), wk = 0.0024752 k( 276) = ( 0.3928571 0.3928571 0.5179969), wk = 0.0024752 k( 277) = ( 0.3839286 0.3839286 0.5179969), wk = 0.0024752 k( 278) = ( 0.3750000 0.3750000 0.5179969), wk = 0.0024752 k( 279) = ( 0.3660714 0.3660714 0.5179969), wk = 0.0024752 k( 280) = ( 0.3571429 0.3571429 0.5179969), wk = 0.0024752 k( 281) = ( 0.3482143 0.3482143 0.5179969), wk = 0.0024752 k( 282) = ( 0.3392857 0.3392857 0.5179969), wk = 0.0024752 k( 283) = ( 0.3303571 0.3303571 0.5179969), wk = 0.0024752 k( 284) = ( 0.3214286 0.3214286 0.5179969), wk = 0.0024752 k( 285) = ( 0.3125000 0.3125000 0.5179969), wk = 0.0024752 k( 286) = ( 0.3035714 0.3035714 0.5179969), wk = 0.0024752 k( 287) = ( 0.2946429 0.2946429 0.5179969), wk = 0.0024752 k( 288) = ( 0.2857143 0.2857143 0.5179969), wk = 0.0024752 k( 289) = ( 0.2767857 0.2767857 0.5179969), wk = 0.0024752 k( 290) = ( 0.2678571 0.2678571 0.5179969), wk = 0.0024752 k( 291) = ( 0.2589286 0.2589286 0.5179969), wk = 0.0024752 k( 292) = ( 0.2500000 0.2500000 0.5179969), wk = 0.0024752 k( 293) = ( 0.2410714 0.2410714 0.5179969), wk = 0.0024752 k( 294) = ( 0.2321429 0.2321429 0.5179969), wk = 0.0024752 k( 295) = ( 0.2232143 0.2232143 0.5179969), wk = 0.0024752 k( 296) = ( 0.2142857 0.2142857 0.5179969), wk = 0.0024752 k( 297) = ( 0.2053571 0.2053571 0.5179969), wk = 0.0024752 k( 298) = ( 0.1964286 0.1964286 0.5179969), wk = 0.0024752 k( 299) = ( 0.1875000 0.1875000 0.5179969), wk = 0.0024752 k( 300) = ( 0.1785714 0.1785714 0.5179969), wk = 0.0024752 k( 301) = ( 0.1696429 0.1696429 0.5179969), wk = 0.0024752 k( 302) = ( 0.1607143 0.1607143 0.5179969), wk = 0.0024752 k( 303) = ( 0.1517857 0.1517857 0.5179969), wk = 0.0024752 k( 304) = ( 0.1428571 0.1428571 0.5179969), wk = 0.0024752 k( 305) = ( 0.1339286 0.1339286 0.5179969), wk = 0.0024752 k( 306) = ( 0.1250000 0.1250000 0.5179969), wk = 0.0024752 k( 307) = ( 0.1160714 0.1160714 0.5179969), wk = 0.0024752 k( 308) = ( 0.1071429 0.1071429 0.5179969), wk = 0.0024752 k( 309) = ( 0.0982143 0.0982143 0.5179969), wk = 0.0024752 k( 310) = ( 0.0892857 0.0892857 0.5179969), wk = 0.0024752 k( 311) = ( 0.0803571 0.0803571 0.5179969), wk = 0.0024752 k( 312) = ( 0.0714286 0.0714286 0.5179969), wk = 0.0024752 k( 313) = ( 0.0625000 0.0625000 0.5179969), wk = 0.0024752 k( 314) = ( 0.0535714 0.0535714 0.5179969), wk = 0.0024752 k( 315) = ( 0.0446429 0.0446429 0.5179969), wk = 0.0024752 k( 316) = ( 0.0357143 0.0357143 0.5179969), wk = 0.0024752 k( 317) = ( 0.0267857 0.0267857 0.5179969), wk = 0.0024752 k( 318) = ( 0.0178571 0.0178571 0.5179969), wk = 0.0024752 k( 319) = ( 0.0089286 0.0089286 0.5179969), wk = 0.0024752 k( 320) = ( 0.0000000 0.0000000 0.5179969), wk = 0.0024752 k( 321) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 322) = ( 0.0000000 0.5000000 0.0126341), wk = 0.0024752 k( 323) = ( 0.0000000 0.5000000 0.0252681), wk = 0.0024752 k( 324) = ( 0.0000000 0.5000000 0.0379022), wk = 0.0024752 k( 325) = ( 0.0000000 0.5000000 0.0505363), wk = 0.0024752 k( 326) = ( 0.0000000 0.5000000 0.0631704), wk = 0.0024752 k( 327) = ( 0.0000000 0.5000000 0.0758044), wk = 0.0024752 k( 328) = ( 0.0000000 0.5000000 0.0884385), wk = 0.0024752 k( 329) = ( 0.0000000 0.5000000 0.1010726), wk = 0.0024752 k( 330) = ( 0.0000000 0.5000000 0.1137066), wk = 0.0024752 k( 331) = ( 0.0000000 0.5000000 0.1263407), wk = 0.0024752 k( 332) = ( 0.0000000 0.5000000 0.1389748), wk = 0.0024752 k( 333) = ( 0.0000000 0.5000000 0.1516088), wk = 0.0024752 k( 334) = ( 0.0000000 0.5000000 0.1642429), wk = 0.0024752 k( 335) = ( 0.0000000 0.5000000 0.1768770), wk = 0.0024752 k( 336) = ( 0.0000000 0.5000000 0.1895111), wk = 0.0024752 k( 337) = ( 0.0000000 0.5000000 0.2021451), wk = 0.0024752 k( 338) = ( 0.0000000 0.5000000 0.2147792), wk = 0.0024752 k( 339) = ( 0.0000000 0.5000000 0.2274133), wk = 0.0024752 k( 340) = ( 0.0000000 0.5000000 0.2400473), wk = 0.0024752 k( 341) = ( 0.0000000 0.5000000 0.2526814), wk = 0.0024752 k( 342) = ( 0.0000000 0.5000000 0.2653155), wk = 0.0024752 k( 343) = ( 0.0000000 0.5000000 0.2779495), wk = 0.0024752 k( 344) = ( 0.0000000 0.5000000 0.2905836), wk = 0.0024752 k( 345) = ( 0.0000000 0.5000000 0.3032177), wk = 0.0024752 k( 346) = ( 0.0000000 0.5000000 0.3158518), wk = 0.0024752 k( 347) = ( 0.0000000 0.5000000 0.3284858), wk = 0.0024752 k( 348) = ( 0.0000000 0.5000000 0.3411199), wk = 0.0024752 k( 349) = ( 0.0000000 0.5000000 0.3537540), wk = 0.0024752 k( 350) = ( 0.0000000 0.5000000 0.3663880), wk = 0.0024752 k( 351) = ( 0.0000000 0.5000000 0.3790221), wk = 0.0024752 k( 352) = ( 0.0000000 0.5000000 0.3916562), wk = 0.0024752 k( 353) = ( 0.0000000 0.5000000 0.4042902), wk = 0.0024752 k( 354) = ( 0.0000000 0.5000000 0.4169243), wk = 0.0024752 k( 355) = ( 0.0000000 0.5000000 0.4295584), wk = 0.0024752 k( 356) = ( 0.0000000 0.5000000 0.4421925), wk = 0.0024752 k( 357) = ( 0.0000000 0.5000000 0.4548265), wk = 0.0024752 k( 358) = ( 0.0000000 0.5000000 0.4674606), wk = 0.0024752 k( 359) = ( 0.0000000 0.5000000 0.4800947), wk = 0.0024752 k( 360) = ( 0.0000000 0.5000000 0.4927287), wk = 0.0024752 k( 361) = ( 0.0000000 0.5000000 0.5053628), wk = 0.0024752 k( 362) = ( 0.0000000 0.5000000 0.5179969), wk = 0.0024752 k( 363) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 364) = ( 0.5000000 0.5000000 0.0126341), wk = 0.0024752 k( 365) = ( 0.5000000 0.5000000 0.0252681), wk = 0.0024752 k( 366) = ( 0.5000000 0.5000000 0.0379022), wk = 0.0024752 k( 367) = ( 0.5000000 0.5000000 0.0505363), wk = 0.0024752 k( 368) = ( 0.5000000 0.5000000 0.0631704), wk = 0.0024752 k( 369) = ( 0.5000000 0.5000000 0.0758044), wk = 0.0024752 k( 370) = ( 0.5000000 0.5000000 0.0884385), wk = 0.0024752 k( 371) = ( 0.5000000 0.5000000 0.1010726), wk = 0.0024752 k( 372) = ( 0.5000000 0.5000000 0.1137066), wk = 0.0024752 k( 373) = ( 0.5000000 0.5000000 0.1263407), wk = 0.0024752 k( 374) = ( 0.5000000 0.5000000 0.1389748), wk = 0.0024752 k( 375) = ( 0.5000000 0.5000000 0.1516088), wk = 0.0024752 k( 376) = ( 0.5000000 0.5000000 0.1642429), wk = 0.0024752 k( 377) = ( 0.5000000 0.5000000 0.1768770), wk = 0.0024752 k( 378) = ( 0.5000000 0.5000000 0.1895111), wk = 0.0024752 k( 379) = ( 0.5000000 0.5000000 0.2021451), wk = 0.0024752 k( 380) = ( 0.5000000 0.5000000 0.2147792), wk = 0.0024752 k( 381) = ( 0.5000000 0.5000000 0.2274133), wk = 0.0024752 k( 382) = ( 0.5000000 0.5000000 0.2400473), wk = 0.0024752 k( 383) = ( 0.5000000 0.5000000 0.2526814), wk = 0.0024752 k( 384) = ( 0.5000000 0.5000000 0.2653155), wk = 0.0024752 k( 385) = ( 0.5000000 0.5000000 0.2779495), wk = 0.0024752 k( 386) = ( 0.5000000 0.5000000 0.2905836), wk = 0.0024752 k( 387) = ( 0.5000000 0.5000000 0.3032177), wk = 0.0024752 k( 388) = ( 0.5000000 0.5000000 0.3158518), wk = 0.0024752 k( 389) = ( 0.5000000 0.5000000 0.3284858), wk = 0.0024752 k( 390) = ( 0.5000000 0.5000000 0.3411199), wk = 0.0024752 k( 391) = ( 0.5000000 0.5000000 0.3537540), wk = 0.0024752 k( 392) = ( 0.5000000 0.5000000 0.3663880), wk = 0.0024752 k( 393) = ( 0.5000000 0.5000000 0.3790221), wk = 0.0024752 k( 394) = ( 0.5000000 0.5000000 0.3916562), wk = 0.0024752 k( 395) = ( 0.5000000 0.5000000 0.4042902), wk = 0.0024752 k( 396) = ( 0.5000000 0.5000000 0.4169243), wk = 0.0024752 k( 397) = ( 0.5000000 0.5000000 0.4295584), wk = 0.0024752 k( 398) = ( 0.5000000 0.5000000 0.4421925), wk = 0.0024752 k( 399) = ( 0.5000000 0.5000000 0.4548265), wk = 0.0024752 k( 400) = ( 0.5000000 0.5000000 0.4674606), wk = 0.0024752 k( 401) = ( 0.5000000 0.5000000 0.4800947), wk = 0.0024752 k( 402) = ( 0.5000000 0.5000000 0.4927287), wk = 0.0024752 k( 403) = ( 0.5000000 0.5000000 0.5053628), wk = 0.0024752 k( 404) = ( 0.5000000 0.5000000 0.5179969), wk = 0.0024752 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0024752 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0024752 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0024752 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0024752 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0024752 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0024752 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0024752 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0024752 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0024752 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0024752 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0024752 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024752 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0024752 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0024752 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0024752 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0024752 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0024752 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0024752 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0024752 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0024752 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0024752 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0024752 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0024752 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0024752 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0024752 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0024752 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0024752 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0024752 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0024752 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0024752 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0024752 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0024752 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0024752 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0024752 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0024752 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0024752 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0024752 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0024752 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0024752 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0024752 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0024752 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0024752 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0024752 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0024752 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0024752 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0024752 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0024752 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0024752 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0024752 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0024752 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0024752 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0024752 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0024752 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0024752 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0024752 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0024752 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0024752 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0024752 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0024752 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0024752 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0024752 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0024752 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0024752 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0024752 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0024752 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0024752 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0024752 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0024752 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0024752 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0024752 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0024752 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0024752 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0024752 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0024752 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0024752 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0024752 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0024752 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0024752 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0024752 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0024752 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0024752 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0024752 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0024752 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0024752 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0024752 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0024752 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0024752 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0024752 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0024752 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0024752 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0024752 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0024752 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0024752 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0024752 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0024752 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0024752 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0024752 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024752 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0024752 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0024752 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0024752 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0024752 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0024752 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0024752 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0024752 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0024752 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0024752 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0024752 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0024752 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0024752 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0024752 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0024752 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0024752 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0024752 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0024752 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0024752 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0024752 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0024752 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0024752 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0024752 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0024752 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0024752 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0024752 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0024752 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0024752 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 141) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0024752 k( 142) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0024752 k( 143) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0024752 k( 144) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0024752 k( 145) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0024752 k( 146) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0024752 k( 147) = ( 0.0000000 0.0000000 0.0853658), wk = 0.0024752 k( 148) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0024752 k( 149) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0024752 k( 150) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0024752 k( 151) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0024752 k( 152) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0024752 k( 153) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.1951220), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.3048781), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.4146342), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 183) = ( 0.0000000 0.0125000 0.5000000), wk = 0.0024752 k( 184) = ( 0.0000000 0.0250000 0.5000000), wk = 0.0024752 k( 185) = ( 0.0000000 0.0375000 0.5000000), wk = 0.0024752 k( 186) = ( 0.0000000 0.0500000 0.5000000), wk = 0.0024752 k( 187) = ( 0.0000000 0.0625000 0.5000000), wk = 0.0024752 k( 188) = ( 0.0000000 0.0750000 0.5000000), wk = 0.0024752 k( 189) = ( 0.0000000 0.0875000 0.5000000), wk = 0.0024752 k( 190) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0024752 k( 191) = ( 0.0000000 0.1125000 0.5000000), wk = 0.0024752 k( 192) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0024752 k( 193) = ( 0.0000000 0.1375000 0.5000000), wk = 0.0024752 k( 194) = ( 0.0000000 0.1500000 0.5000000), wk = 0.0024752 k( 195) = ( 0.0000000 0.1625000 0.5000000), wk = 0.0024752 k( 196) = ( 0.0000000 0.1750000 0.5000000), wk = 0.0024752 k( 197) = ( 0.0000000 0.1875000 0.5000000), wk = 0.0024752 k( 198) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0024752 k( 199) = ( 0.0000000 0.2125000 0.5000000), wk = 0.0024752 k( 200) = ( 0.0000000 0.2250000 0.5000000), wk = 0.0024752 k( 201) = ( 0.0000000 0.2375000 0.5000000), wk = 0.0024752 k( 202) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0024752 k( 203) = ( 0.0000000 0.2625000 0.5000000), wk = 0.0024752 k( 204) = ( 0.0000000 0.2750000 0.5000000), wk = 0.0024752 k( 205) = ( 0.0000000 0.2875000 0.5000000), wk = 0.0024752 k( 206) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0024752 k( 207) = ( 0.0000000 0.3125000 0.5000000), wk = 0.0024752 k( 208) = ( 0.0000000 0.3250000 0.5000000), wk = 0.0024752 k( 209) = ( 0.0000000 0.3375000 0.5000000), wk = 0.0024752 k( 210) = ( 0.0000000 0.3500000 0.5000000), wk = 0.0024752 k( 211) = ( 0.0000000 0.3625000 0.5000000), wk = 0.0024752 k( 212) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0024752 k( 213) = ( 0.0000000 0.3875000 0.5000000), wk = 0.0024752 k( 214) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0024752 k( 215) = ( 0.0000000 0.4125000 0.5000000), wk = 0.0024752 k( 216) = ( 0.0000000 0.4250000 0.5000000), wk = 0.0024752 k( 217) = ( 0.0000000 0.4375000 0.5000000), wk = 0.0024752 k( 218) = ( 0.0000000 0.4500000 0.5000000), wk = 0.0024752 k( 219) = ( 0.0000000 0.4625000 0.5000000), wk = 0.0024752 k( 220) = ( 0.0000000 0.4750000 0.5000000), wk = 0.0024752 k( 221) = ( 0.0000000 0.4875000 0.5000000), wk = 0.0024752 k( 222) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 223) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 224) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0024752 k( 225) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0024752 k( 226) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0024752 k( 227) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0024752 k( 228) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0024752 k( 229) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0024752 k( 230) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0024752 k( 231) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0024752 k( 232) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0024752 k( 233) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0024752 k( 234) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0024752 k( 235) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0024752 k( 236) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0024752 k( 237) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0024752 k( 238) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0024752 k( 239) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0024752 k( 240) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0024752 k( 241) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0024752 k( 242) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0024752 k( 243) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0024752 k( 244) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0024752 k( 245) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0024752 k( 246) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0024752 k( 247) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0024752 k( 248) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0024752 k( 249) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0024752 k( 250) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0024752 k( 251) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0024752 k( 252) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0024752 k( 253) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0024752 k( 254) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0024752 k( 255) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0024752 k( 256) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0024752 k( 257) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0024752 k( 258) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0024752 k( 259) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0024752 k( 260) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0024752 k( 261) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0024752 k( 262) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0024752 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 k( 265) = ( 0.4910714 0.4910714 0.5000000), wk = 0.0024752 k( 266) = ( 0.4821429 0.4821429 0.5000000), wk = 0.0024752 k( 267) = ( 0.4732143 0.4732143 0.5000000), wk = 0.0024752 k( 268) = ( 0.4642857 0.4642857 0.5000000), wk = 0.0024752 k( 269) = ( 0.4553571 0.4553571 0.5000000), wk = 0.0024752 k( 270) = ( 0.4464286 0.4464286 0.5000000), wk = 0.0024752 k( 271) = ( 0.4375000 0.4375000 0.5000000), wk = 0.0024752 k( 272) = ( 0.4285714 0.4285714 0.5000000), wk = 0.0024752 k( 273) = ( 0.4196429 0.4196429 0.5000000), wk = 0.0024752 k( 274) = ( 0.4107143 0.4107143 0.5000000), wk = 0.0024752 k( 275) = ( 0.4017857 0.4017857 0.5000000), wk = 0.0024752 k( 276) = ( 0.3928571 0.3928571 0.5000000), wk = 0.0024752 k( 277) = ( 0.3839286 0.3839286 0.5000000), wk = 0.0024752 k( 278) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0024752 k( 279) = ( 0.3660714 0.3660714 0.5000000), wk = 0.0024752 k( 280) = ( 0.3571429 0.3571429 0.5000000), wk = 0.0024752 k( 281) = ( 0.3482143 0.3482143 0.5000000), wk = 0.0024752 k( 282) = ( 0.3392857 0.3392857 0.5000000), wk = 0.0024752 k( 283) = ( 0.3303571 0.3303571 0.5000000), wk = 0.0024752 k( 284) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0024752 k( 285) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0024752 k( 286) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0024752 k( 287) = ( 0.2946429 0.2946429 0.5000000), wk = 0.0024752 k( 288) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0024752 k( 289) = ( 0.2767857 0.2767857 0.5000000), wk = 0.0024752 k( 290) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0024752 k( 291) = ( 0.2589286 0.2589286 0.5000000), wk = 0.0024752 k( 292) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024752 k( 293) = ( 0.2410714 0.2410714 0.5000000), wk = 0.0024752 k( 294) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0024752 k( 295) = ( 0.2232143 0.2232143 0.5000000), wk = 0.0024752 k( 296) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0024752 k( 297) = ( 0.2053571 0.2053571 0.5000000), wk = 0.0024752 k( 298) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0024752 k( 299) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0024752 k( 300) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0024752 k( 301) = ( 0.1696429 0.1696429 0.5000000), wk = 0.0024752 k( 302) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0024752 k( 303) = ( 0.1517857 0.1517857 0.5000000), wk = 0.0024752 k( 304) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0024752 k( 305) = ( 0.1339286 0.1339286 0.5000000), wk = 0.0024752 k( 306) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0024752 k( 307) = ( 0.1160714 0.1160714 0.5000000), wk = 0.0024752 k( 308) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0024752 k( 309) = ( 0.0982143 0.0982143 0.5000000), wk = 0.0024752 k( 310) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0024752 k( 311) = ( 0.0803571 0.0803571 0.5000000), wk = 0.0024752 k( 312) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0024752 k( 313) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0024752 k( 314) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0024752 k( 315) = ( 0.0446429 0.0446429 0.5000000), wk = 0.0024752 k( 316) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0024752 k( 317) = ( 0.0267857 0.0267857 0.5000000), wk = 0.0024752 k( 318) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0024752 k( 319) = ( 0.0089286 0.0089286 0.5000000), wk = 0.0024752 k( 320) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 321) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024752 k( 322) = ( 0.0000000 0.5000000 0.0121951), wk = 0.0024752 k( 323) = ( 0.0000000 0.5000000 0.0243902), wk = 0.0024752 k( 324) = ( 0.0000000 0.5000000 0.0365854), wk = 0.0024752 k( 325) = ( 0.0000000 0.5000000 0.0487805), wk = 0.0024752 k( 326) = ( 0.0000000 0.5000000 0.0609756), wk = 0.0024752 k( 327) = ( 0.0000000 0.5000000 0.0731707), wk = 0.0024752 k( 328) = ( 0.0000000 0.5000000 0.0853658), wk = 0.0024752 k( 329) = ( 0.0000000 0.5000000 0.0975610), wk = 0.0024752 k( 330) = ( 0.0000000 0.5000000 0.1097561), wk = 0.0024752 k( 331) = ( 0.0000000 0.5000000 0.1219512), wk = 0.0024752 k( 332) = ( 0.0000000 0.5000000 0.1341463), wk = 0.0024752 k( 333) = ( 0.0000000 0.5000000 0.1463415), wk = 0.0024752 k( 334) = ( 0.0000000 0.5000000 0.1585366), wk = 0.0024752 k( 335) = ( 0.0000000 0.5000000 0.1707317), wk = 0.0024752 k( 336) = ( 0.0000000 0.5000000 0.1829268), wk = 0.0024752 k( 337) = ( 0.0000000 0.5000000 0.1951219), wk = 0.0024752 k( 338) = ( 0.0000000 0.5000000 0.2073171), wk = 0.0024752 k( 339) = ( 0.0000000 0.5000000 0.2195122), wk = 0.0024752 k( 340) = ( 0.0000000 0.5000000 0.2317073), wk = 0.0024752 k( 341) = ( 0.0000000 0.5000000 0.2439024), wk = 0.0024752 k( 342) = ( 0.0000000 0.5000000 0.2560976), wk = 0.0024752 k( 343) = ( 0.0000000 0.5000000 0.2682927), wk = 0.0024752 k( 344) = ( 0.0000000 0.5000000 0.2804878), wk = 0.0024752 k( 345) = ( 0.0000000 0.5000000 0.2926829), wk = 0.0024752 k( 346) = ( 0.0000000 0.5000000 0.3048781), wk = 0.0024752 k( 347) = ( 0.0000000 0.5000000 0.3170732), wk = 0.0024752 k( 348) = ( 0.0000000 0.5000000 0.3292683), wk = 0.0024752 k( 349) = ( 0.0000000 0.5000000 0.3414634), wk = 0.0024752 k( 350) = ( 0.0000000 0.5000000 0.3536585), wk = 0.0024752 k( 351) = ( 0.0000000 0.5000000 0.3658537), wk = 0.0024752 k( 352) = ( 0.0000000 0.5000000 0.3780488), wk = 0.0024752 k( 353) = ( 0.0000000 0.5000000 0.3902439), wk = 0.0024752 k( 354) = ( 0.0000000 0.5000000 0.4024390), wk = 0.0024752 k( 355) = ( 0.0000000 0.5000000 0.4146341), wk = 0.0024752 k( 356) = ( 0.0000000 0.5000000 0.4268293), wk = 0.0024752 k( 357) = ( 0.0000000 0.5000000 0.4390244), wk = 0.0024752 k( 358) = ( 0.0000000 0.5000000 0.4512195), wk = 0.0024752 k( 359) = ( 0.0000000 0.5000000 0.4634146), wk = 0.0024752 k( 360) = ( 0.0000000 0.5000000 0.4756098), wk = 0.0024752 k( 361) = ( 0.0000000 0.5000000 0.4878049), wk = 0.0024752 k( 362) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024752 k( 363) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024752 k( 364) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0024752 k( 365) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0024752 k( 366) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0024752 k( 367) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0024752 k( 368) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0024752 k( 369) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0024752 k( 370) = ( 0.5000000 0.5000000 0.0853659), wk = 0.0024752 k( 371) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0024752 k( 372) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0024752 k( 373) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0024752 k( 374) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0024752 k( 375) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0024752 k( 376) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0024752 k( 377) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0024752 k( 378) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0024752 k( 379) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0024752 k( 380) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0024752 k( 381) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0024752 k( 382) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0024752 k( 383) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0024752 k( 384) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0024752 k( 385) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0024752 k( 386) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0024752 k( 387) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0024752 k( 388) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0024752 k( 389) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0024752 k( 390) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0024752 k( 391) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0024752 k( 392) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0024752 k( 393) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0024752 k( 394) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0024752 k( 395) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0024752 k( 396) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0024752 k( 397) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0024752 k( 398) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0024752 k( 399) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0024752 k( 400) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0024752 k( 401) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0024752 k( 402) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0024752 k( 403) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0024752 k( 404) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024752 Dense grid: 25287 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 17251 G-vectors FFT dimensions: ( 36, 36, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 124, 16) NL pseudopotentials 0.03 Mb ( 62, 34) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.01 Mb ( 704) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 124, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 34, 2, 16) The potential is recalculated from file : ./Fe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.6 secs Computing kpt #: 7 total cpu time spent up to now is 1.7 secs Computing kpt #: 8 total cpu time spent up to now is 1.8 secs Computing kpt #: 9 total cpu time spent up to now is 1.8 secs Computing kpt #: 10 total cpu time spent up to now is 1.9 secs Computing kpt #: 11 total cpu time spent up to now is 1.9 secs Computing kpt #: 12 total cpu time spent up to now is 2.0 secs Computing kpt #: 13 total cpu time spent up to now is 2.0 secs Computing kpt #: 14 total cpu time spent up to now is 2.1 secs Computing kpt #: 15 total cpu time spent up to now is 2.1 secs Computing kpt #: 16 total cpu time spent up to now is 2.2 secs Computing kpt #: 17 total cpu time spent up to now is 2.2 secs Computing kpt #: 18 total cpu time spent up to now is 2.3 secs Computing kpt #: 19 total cpu time spent up to now is 2.3 secs Computing kpt #: 20 total cpu time spent up to now is 2.4 secs Computing kpt #: 21 total cpu time spent up to now is 2.4 secs Computing kpt #: 22 total cpu time spent up to now is 2.5 secs Computing kpt #: 23 total cpu time spent up to now is 2.6 secs Computing kpt #: 24 total cpu time spent up to now is 2.6 secs Computing kpt #: 25 total cpu time spent up to now is 2.7 secs Computing kpt #: 26 total cpu time spent up to now is 2.7 secs Computing kpt #: 27 total cpu time spent up to now is 2.8 secs Computing kpt #: 28 total cpu time spent up to now is 2.8 secs Computing kpt #: 29 total cpu time spent up to now is 2.9 secs Computing kpt #: 30 total cpu time spent up to now is 3.0 secs Computing kpt #: 31 total cpu time spent up to now is 3.0 secs Computing kpt #: 32 total cpu time spent up to now is 3.1 secs Computing kpt #: 33 total cpu time spent up to now is 3.1 secs Computing kpt #: 34 total cpu time spent up to now is 3.2 secs Computing kpt #: 35 total cpu time spent up to now is 3.2 secs Computing kpt #: 36 total cpu time spent up to now is 3.3 secs Computing kpt #: 37 total cpu time spent up to now is 3.3 secs Computing kpt #: 38 total cpu time spent up to now is 3.4 secs Computing kpt #: 39 total cpu time spent up to now is 3.5 secs Computing kpt #: 40 total cpu time spent up to now is 3.5 secs Computing kpt #: 41 total cpu time spent up to now is 3.6 secs Computing kpt #: 42 total cpu time spent up to now is 3.6 secs Computing kpt #: 43 total cpu time spent up to now is 3.7 secs Computing kpt #: 44 total cpu time spent up to now is 3.7 secs Computing kpt #: 45 total cpu time spent up to now is 3.8 secs Computing kpt #: 46 total cpu time spent up to now is 3.8 secs Computing kpt #: 47 total cpu time spent up to now is 3.9 secs Computing kpt #: 48 total cpu time spent up to now is 3.9 secs Computing kpt #: 49 total cpu time spent up to now is 4.0 secs Computing kpt #: 50 total cpu time spent up to now is 4.0 secs Computing kpt #: 51 total cpu time spent up to now is 4.1 secs Computing kpt #: 52 total cpu time spent up to now is 4.1 secs Computing kpt #: 53 total cpu time spent up to now is 4.2 secs Computing kpt #: 54 total cpu time spent up to now is 4.2 secs Computing kpt #: 55 total cpu time spent up to now is 4.3 secs Computing kpt #: 56 total cpu time spent up to now is 4.3 secs Computing kpt #: 57 total cpu time spent up to now is 4.4 secs Computing kpt #: 58 total cpu time spent up to now is 4.4 secs Computing kpt #: 59 total cpu time spent up to now is 4.5 secs Computing kpt #: 60 total cpu time spent up to now is 4.5 secs Computing kpt #: 61 total cpu time spent up to now is 4.6 secs Computing kpt #: 62 total cpu time spent up to now is 4.6 secs Computing kpt #: 63 total cpu time spent up to now is 4.7 secs Computing kpt #: 64 total cpu time spent up to now is 4.7 secs Computing kpt #: 65 total cpu time spent up to now is 4.7 secs Computing kpt #: 66 total cpu time spent up to now is 4.8 secs Computing kpt #: 67 total cpu time spent up to now is 4.8 secs Computing kpt #: 68 total cpu time spent up to now is 4.9 secs Computing kpt #: 69 total cpu time spent up to now is 4.9 secs Computing kpt #: 70 total cpu time spent up to now is 5.0 secs Computing kpt #: 71 total cpu time spent up to now is 5.0 secs Computing kpt #: 72 total cpu time spent up to now is 5.0 secs Computing kpt #: 73 total cpu time spent up to now is 5.1 secs Computing kpt #: 74 total cpu time spent up to now is 5.1 secs Computing kpt #: 75 total cpu time spent up to now is 5.1 secs Computing kpt #: 76 total cpu time spent up to now is 5.2 secs Computing kpt #: 77 total cpu time spent up to now is 5.2 secs Computing kpt #: 78 total cpu time spent up to now is 5.3 secs Computing kpt #: 79 total cpu time spent up to now is 5.3 secs Computing kpt #: 80 total cpu time spent up to now is 5.3 secs Computing kpt #: 81 total cpu time spent up to now is 5.4 secs Computing kpt #: 82 total cpu time spent up to now is 5.4 secs Computing kpt #: 83 total cpu time spent up to now is 5.5 secs Computing kpt #: 84 total cpu time spent up to now is 5.5 secs Computing kpt #: 85 total cpu time spent up to now is 5.5 secs Computing kpt #: 86 total cpu time spent up to now is 5.6 secs Computing kpt #: 87 total cpu time spent up to now is 5.6 secs Computing kpt #: 88 total cpu time spent up to now is 5.7 secs Computing kpt #: 89 total cpu time spent up to now is 5.7 secs Computing kpt #: 90 total cpu time spent up to now is 5.7 secs Computing kpt #: 91 total cpu time spent up to now is 5.8 secs Computing kpt #: 92 total cpu time spent up to now is 5.8 secs Computing kpt #: 93 total cpu time spent up to now is 5.9 secs Computing kpt #: 94 total cpu time spent up to now is 5.9 secs Computing kpt #: 95 total cpu time spent up to now is 5.9 secs Computing kpt #: 96 total cpu time spent up to now is 6.0 secs Computing kpt #: 97 total cpu time spent up to now is 6.0 secs Computing kpt #: 98 total cpu time spent up to now is 6.1 secs Computing kpt #: 99 total cpu time spent up to now is 6.1 secs Computing kpt #: 100 total cpu time spent up to now is 6.1 secs Computing kpt #: 101 total cpu time spent up to now is 6.2 secs Computing kpt #: 102 total cpu time spent up to now is 6.2 secs Computing kpt #: 103 total cpu time spent up to now is 6.3 secs Computing kpt #: 104 total cpu time spent up to now is 6.3 secs Computing kpt #: 105 total cpu time spent up to now is 6.3 secs Computing kpt #: 106 total cpu time spent up to now is 6.4 secs Computing kpt #: 107 total cpu time spent up to now is 6.4 secs Computing kpt #: 108 total cpu time spent up to now is 6.5 secs Computing kpt #: 109 total cpu time spent up to now is 6.5 secs Computing kpt #: 110 total cpu time spent up to now is 6.6 secs Computing kpt #: 111 total cpu time spent up to now is 6.6 secs Computing kpt #: 112 total cpu time spent up to now is 6.7 secs Computing kpt #: 113 total cpu time spent up to now is 6.7 secs Computing kpt #: 114 total cpu time spent up to now is 6.7 secs Computing kpt #: 115 total cpu time spent up to now is 6.8 secs Computing kpt #: 116 total cpu time spent up to now is 6.8 secs Computing kpt #: 117 total cpu time spent up to now is 6.9 secs Computing kpt #: 118 total cpu time spent up to now is 6.9 secs Computing kpt #: 119 total cpu time spent up to now is 7.0 secs Computing kpt #: 120 total cpu time spent up to now is 7.0 secs Computing kpt #: 121 total cpu time spent up to now is 7.1 secs Computing kpt #: 122 total cpu time spent up to now is 7.1 secs Computing kpt #: 123 total cpu time spent up to now is 7.2 secs Computing kpt #: 124 total cpu time spent up to now is 7.2 secs Computing kpt #: 125 total cpu time spent up to now is 7.3 secs Computing kpt #: 126 total cpu time spent up to now is 7.3 secs Computing kpt #: 127 total cpu time spent up to now is 7.4 secs Computing kpt #: 128 total cpu time spent up to now is 7.4 secs Computing kpt #: 129 total cpu time spent up to now is 7.5 secs Computing kpt #: 130 total cpu time spent up to now is 7.5 secs Computing kpt #: 131 total cpu time spent up to now is 7.6 secs Computing kpt #: 132 total cpu time spent up to now is 7.6 secs Computing kpt #: 133 total cpu time spent up to now is 7.7 secs Computing kpt #: 134 total cpu time spent up to now is 7.7 secs Computing kpt #: 135 total cpu time spent up to now is 7.8 secs Computing kpt #: 136 total cpu time spent up to now is 7.8 secs Computing kpt #: 137 total cpu time spent up to now is 7.9 secs Computing kpt #: 138 total cpu time spent up to now is 7.9 secs Computing kpt #: 139 total cpu time spent up to now is 8.0 secs Computing kpt #: 140 total cpu time spent up to now is 8.0 secs Computing kpt #: 141 total cpu time spent up to now is 8.1 secs Computing kpt #: 142 total cpu time spent up to now is 8.2 secs Computing kpt #: 143 total cpu time spent up to now is 8.2 secs Computing kpt #: 144 total cpu time spent up to now is 8.3 secs Computing kpt #: 145 total cpu time spent up to now is 8.3 secs Computing kpt #: 146 total cpu time spent up to now is 8.4 secs Computing kpt #: 147 total cpu time spent up to now is 8.4 secs Computing kpt #: 148 total cpu time spent up to now is 8.5 secs Computing kpt #: 149 total cpu time spent up to now is 8.6 secs Computing kpt #: 150 total cpu time spent up to now is 8.6 secs Computing kpt #: 151 total cpu time spent up to now is 8.7 secs Computing kpt #: 152 total cpu time spent up to now is 8.7 secs Computing kpt #: 153 total cpu time spent up to now is 8.8 secs Computing kpt #: 154 total cpu time spent up to now is 8.8 secs Computing kpt #: 155 total cpu time spent up to now is 8.9 secs Computing kpt #: 156 total cpu time spent up to now is 8.9 secs Computing kpt #: 157 total cpu time spent up to now is 9.0 secs Computing kpt #: 158 total cpu time spent up to now is 9.1 secs Computing kpt #: 159 total cpu time spent up to now is 9.1 secs Computing kpt #: 160 total cpu time spent up to now is 9.2 secs Computing kpt #: 161 total cpu time spent up to now is 9.2 secs Computing kpt #: 162 total cpu time spent up to now is 9.3 secs Computing kpt #: 163 total cpu time spent up to now is 9.3 secs Computing kpt #: 164 total cpu time spent up to now is 9.4 secs Computing kpt #: 165 total cpu time spent up to now is 9.5 secs Computing kpt #: 166 total cpu time spent up to now is 9.5 secs Computing kpt #: 167 total cpu time spent up to now is 9.6 secs Computing kpt #: 168 total cpu time spent up to now is 9.6 secs Computing kpt #: 169 total cpu time spent up to now is 9.7 secs Computing kpt #: 170 total cpu time spent up to now is 9.7 secs Computing kpt #: 171 total cpu time spent up to now is 9.8 secs Computing kpt #: 172 total cpu time spent up to now is 9.9 secs Computing kpt #: 173 total cpu time spent up to now is 9.9 secs Computing kpt #: 174 total cpu time spent up to now is 10.0 secs Computing kpt #: 175 total cpu time spent up to now is 10.0 secs Computing kpt #: 176 total cpu time spent up to now is 10.1 secs Computing kpt #: 177 total cpu time spent up to now is 10.2 secs Computing kpt #: 178 total cpu time spent up to now is 10.2 secs Computing kpt #: 179 total cpu time spent up to now is 10.3 secs Computing kpt #: 180 total cpu time spent up to now is 10.4 secs Computing kpt #: 181 total cpu time spent up to now is 10.4 secs Computing kpt #: 182 total cpu time spent up to now is 10.5 secs Computing kpt #: 183 total cpu time spent up to now is 10.5 secs Computing kpt #: 184 total cpu time spent up to now is 10.6 secs Computing kpt #: 185 total cpu time spent up to now is 10.7 secs Computing kpt #: 186 total cpu time spent up to now is 10.7 secs Computing kpt #: 187 total cpu time spent up to now is 10.8 secs Computing kpt #: 188 total cpu time spent up to now is 10.8 secs Computing kpt #: 189 total cpu time spent up to now is 10.9 secs Computing kpt #: 190 total cpu time spent up to now is 10.9 secs Computing kpt #: 191 total cpu time spent up to now is 11.0 secs Computing kpt #: 192 total cpu time spent up to now is 11.0 secs Computing kpt #: 193 total cpu time spent up to now is 11.1 secs Computing kpt #: 194 total cpu time spent up to now is 11.1 secs Computing kpt #: 195 total cpu time spent up to now is 11.2 secs Computing kpt #: 196 total cpu time spent up to now is 11.2 secs Computing kpt #: 197 total cpu time spent up to now is 11.3 secs Computing kpt #: 198 total cpu time spent up to now is 11.3 secs Computing kpt #: 199 total cpu time spent up to now is 11.4 secs Computing kpt #: 200 total cpu time spent up to now is 11.4 secs Computing kpt #: 201 total cpu time spent up to now is 11.5 secs Computing kpt #: 202 total cpu time spent up to now is 11.5 secs Computing kpt #: 203 total cpu time spent up to now is 11.6 secs Computing kpt #: 204 total cpu time spent up to now is 11.6 secs Computing kpt #: 205 total cpu time spent up to now is 11.7 secs Computing kpt #: 206 total cpu time spent up to now is 11.7 secs Computing kpt #: 207 total cpu time spent up to now is 11.8 secs Computing kpt #: 208 total cpu time spent up to now is 11.8 secs Computing kpt #: 209 total cpu time spent up to now is 11.8 secs Computing kpt #: 210 total cpu time spent up to now is 11.9 secs Computing kpt #: 211 total cpu time spent up to now is 11.9 secs Computing kpt #: 212 total cpu time spent up to now is 12.0 secs Computing kpt #: 213 total cpu time spent up to now is 12.0 secs Computing kpt #: 214 total cpu time spent up to now is 12.0 secs Computing kpt #: 215 total cpu time spent up to now is 12.1 secs Computing kpt #: 216 total cpu time spent up to now is 12.1 secs Computing kpt #: 217 total cpu time spent up to now is 12.2 secs Computing kpt #: 218 total cpu time spent up to now is 12.2 secs Computing kpt #: 219 total cpu time spent up to now is 12.2 secs Computing kpt #: 220 total cpu time spent up to now is 12.3 secs Computing kpt #: 221 total cpu time spent up to now is 12.3 secs Computing kpt #: 222 total cpu time spent up to now is 12.4 secs Computing kpt #: 223 total cpu time spent up to now is 12.4 secs Computing kpt #: 224 total cpu time spent up to now is 12.4 secs Computing kpt #: 225 total cpu time spent up to now is 12.5 secs Computing kpt #: 226 total cpu time spent up to now is 12.5 secs Computing kpt #: 227 total cpu time spent up to now is 12.6 secs Computing kpt #: 228 total cpu time spent up to now is 12.6 secs Computing kpt #: 229 total cpu time spent up to now is 12.6 secs Computing kpt #: 230 total cpu time spent up to now is 12.7 secs Computing kpt #: 231 total cpu time spent up to now is 12.7 secs Computing kpt #: 232 total cpu time spent up to now is 12.8 secs Computing kpt #: 233 total cpu time spent up to now is 12.8 secs Computing kpt #: 234 total cpu time spent up to now is 12.9 secs Computing kpt #: 235 total cpu time spent up to now is 12.9 secs Computing kpt #: 236 total cpu time spent up to now is 12.9 secs Computing kpt #: 237 total cpu time spent up to now is 13.0 secs Computing kpt #: 238 total cpu time spent up to now is 13.0 secs Computing kpt #: 239 total cpu time spent up to now is 13.1 secs Computing kpt #: 240 total cpu time spent up to now is 13.1 secs Computing kpt #: 241 total cpu time spent up to now is 13.2 secs Computing kpt #: 242 total cpu time spent up to now is 13.2 secs Computing kpt #: 243 total cpu time spent up to now is 13.3 secs Computing kpt #: 244 total cpu time spent up to now is 13.3 secs Computing kpt #: 245 total cpu time spent up to now is 13.4 secs Computing kpt #: 246 total cpu time spent up to now is 13.4 secs Computing kpt #: 247 total cpu time spent up to now is 13.5 secs Computing kpt #: 248 total cpu time spent up to now is 13.5 secs Computing kpt #: 249 total cpu time spent up to now is 13.6 secs Computing kpt #: 250 total cpu time spent up to now is 13.6 secs Computing kpt #: 251 total cpu time spent up to now is 13.7 secs Computing kpt #: 252 total cpu time spent up to now is 13.7 secs Computing kpt #: 253 total cpu time spent up to now is 13.8 secs Computing kpt #: 254 total cpu time spent up to now is 13.8 secs Computing kpt #: 255 total cpu time spent up to now is 13.9 secs Computing kpt #: 256 total cpu time spent up to now is 13.9 secs Computing kpt #: 257 total cpu time spent up to now is 14.0 secs Computing kpt #: 258 total cpu time spent up to now is 14.0 secs Computing kpt #: 259 total cpu time spent up to now is 14.1 secs Computing kpt #: 260 total cpu time spent up to now is 14.2 secs Computing kpt #: 261 total cpu time spent up to now is 14.2 secs Computing kpt #: 262 total cpu time spent up to now is 14.3 secs Computing kpt #: 263 total cpu time spent up to now is 14.3 secs Computing kpt #: 264 total cpu time spent up to now is 14.4 secs Computing kpt #: 265 total cpu time spent up to now is 14.4 secs Computing kpt #: 266 total cpu time spent up to now is 14.5 secs Computing kpt #: 267 total cpu time spent up to now is 14.5 secs Computing kpt #: 268 total cpu time spent up to now is 14.6 secs Computing kpt #: 269 total cpu time spent up to now is 14.6 secs Computing kpt #: 270 total cpu time spent up to now is 14.7 secs Computing kpt #: 271 total cpu time spent up to now is 14.8 secs Computing kpt #: 272 total cpu time spent up to now is 14.8 secs Computing kpt #: 273 total cpu time spent up to now is 14.9 secs Computing kpt #: 274 total cpu time spent up to now is 14.9 secs Computing kpt #: 275 total cpu time spent up to now is 15.0 secs Computing kpt #: 276 total cpu time spent up to now is 15.0 secs Computing kpt #: 277 total cpu time spent up to now is 15.1 secs Computing kpt #: 278 total cpu time spent up to now is 15.2 secs Computing kpt #: 279 total cpu time spent up to now is 15.2 secs Computing kpt #: 280 total cpu time spent up to now is 15.3 secs Computing kpt #: 281 total cpu time spent up to now is 15.3 secs Computing kpt #: 282 total cpu time spent up to now is 15.4 secs Computing kpt #: 283 total cpu time spent up to now is 15.4 secs Computing kpt #: 284 total cpu time spent up to now is 15.5 secs Computing kpt #: 285 total cpu time spent up to now is 15.6 secs Computing kpt #: 286 total cpu time spent up to now is 15.6 secs Computing kpt #: 287 total cpu time spent up to now is 15.7 secs Computing kpt #: 288 total cpu time spent up to now is 15.7 secs Computing kpt #: 289 total cpu time spent up to now is 15.8 secs Computing kpt #: 290 total cpu time spent up to now is 15.9 secs Computing kpt #: 291 total cpu time spent up to now is 15.9 secs Computing kpt #: 292 total cpu time spent up to now is 16.0 secs Computing kpt #: 293 total cpu time spent up to now is 16.0 secs Computing kpt #: 294 total cpu time spent up to now is 16.1 secs Computing kpt #: 295 total cpu time spent up to now is 16.2 secs Computing kpt #: 296 total cpu time spent up to now is 16.2 secs Computing kpt #: 297 total cpu time spent up to now is 16.3 secs Computing kpt #: 298 total cpu time spent up to now is 16.4 secs Computing kpt #: 299 total cpu time spent up to now is 16.4 secs Computing kpt #: 300 total cpu time spent up to now is 16.5 secs Computing kpt #: 301 total cpu time spent up to now is 16.6 secs Computing kpt #: 302 total cpu time spent up to now is 16.6 secs Computing kpt #: 303 total cpu time spent up to now is 16.7 secs Computing kpt #: 304 total cpu time spent up to now is 16.8 secs Computing kpt #: 305 total cpu time spent up to now is 16.8 secs Computing kpt #: 306 total cpu time spent up to now is 16.9 secs Computing kpt #: 307 total cpu time spent up to now is 17.0 secs Computing kpt #: 308 total cpu time spent up to now is 17.0 secs Computing kpt #: 309 total cpu time spent up to now is 17.1 secs Computing kpt #: 310 total cpu time spent up to now is 17.1 secs Computing kpt #: 311 total cpu time spent up to now is 17.2 secs Computing kpt #: 312 total cpu time spent up to now is 17.3 secs Computing kpt #: 313 total cpu time spent up to now is 17.3 secs Computing kpt #: 314 total cpu time spent up to now is 17.4 secs Computing kpt #: 315 total cpu time spent up to now is 17.5 secs Computing kpt #: 316 total cpu time spent up to now is 17.5 secs Computing kpt #: 317 total cpu time spent up to now is 17.6 secs Computing kpt #: 318 total cpu time spent up to now is 17.7 secs Computing kpt #: 319 total cpu time spent up to now is 17.7 secs Computing kpt #: 320 total cpu time spent up to now is 17.8 secs Computing kpt #: 321 total cpu time spent up to now is 17.8 secs Computing kpt #: 322 total cpu time spent up to now is 17.9 secs Computing kpt #: 323 total cpu time spent up to now is 17.9 secs Computing kpt #: 324 total cpu time spent up to now is 18.0 secs Computing kpt #: 325 total cpu time spent up to now is 18.1 secs Computing kpt #: 326 total cpu time spent up to now is 18.1 secs Computing kpt #: 327 total cpu time spent up to now is 18.2 secs Computing kpt #: 328 total cpu time spent up to now is 18.2 secs Computing kpt #: 329 total cpu time spent up to now is 18.3 secs Computing kpt #: 330 total cpu time spent up to now is 18.4 secs Computing kpt #: 331 total cpu time spent up to now is 18.4 secs Computing kpt #: 332 total cpu time spent up to now is 18.5 secs Computing kpt #: 333 total cpu time spent up to now is 18.5 secs Computing kpt #: 334 total cpu time spent up to now is 18.6 secs Computing kpt #: 335 total cpu time spent up to now is 18.6 secs Computing kpt #: 336 total cpu time spent up to now is 18.7 secs Computing kpt #: 337 total cpu time spent up to now is 18.7 secs Computing kpt #: 338 total cpu time spent up to now is 18.8 secs Computing kpt #: 339 total cpu time spent up to now is 18.8 secs Computing kpt #: 340 total cpu time spent up to now is 18.9 secs Computing kpt #: 341 total cpu time spent up to now is 18.9 secs Computing kpt #: 342 total cpu time spent up to now is 19.0 secs Computing kpt #: 343 total cpu time spent up to now is 19.0 secs Computing kpt #: 344 total cpu time spent up to now is 19.1 secs Computing kpt #: 345 total cpu time spent up to now is 19.1 secs Computing kpt #: 346 total cpu time spent up to now is 19.1 secs Computing kpt #: 347 total cpu time spent up to now is 19.2 secs Computing kpt #: 348 total cpu time spent up to now is 19.2 secs Computing kpt #: 349 total cpu time spent up to now is 19.3 secs Computing kpt #: 350 total cpu time spent up to now is 19.3 secs Computing kpt #: 351 total cpu time spent up to now is 19.3 secs Computing kpt #: 352 total cpu time spent up to now is 19.4 secs Computing kpt #: 353 total cpu time spent up to now is 19.4 secs Computing kpt #: 354 total cpu time spent up to now is 19.5 secs Computing kpt #: 355 total cpu time spent up to now is 19.5 secs Computing kpt #: 356 total cpu time spent up to now is 19.5 secs Computing kpt #: 357 total cpu time spent up to now is 19.6 secs Computing kpt #: 358 total cpu time spent up to now is 19.6 secs Computing kpt #: 359 total cpu time spent up to now is 19.7 secs Computing kpt #: 360 total cpu time spent up to now is 19.7 secs Computing kpt #: 361 total cpu time spent up to now is 19.7 secs Computing kpt #: 362 total cpu time spent up to now is 19.8 secs Computing kpt #: 363 total cpu time spent up to now is 19.8 secs Computing kpt #: 364 total cpu time spent up to now is 19.8 secs Computing kpt #: 365 total cpu time spent up to now is 19.9 secs Computing kpt #: 366 total cpu time spent up to now is 19.9 secs Computing kpt #: 367 total cpu time spent up to now is 20.0 secs Computing kpt #: 368 total cpu time spent up to now is 20.0 secs Computing kpt #: 369 total cpu time spent up to now is 20.0 secs Computing kpt #: 370 total cpu time spent up to now is 20.1 secs Computing kpt #: 371 total cpu time spent up to now is 20.1 secs Computing kpt #: 372 total cpu time spent up to now is 20.2 secs Computing kpt #: 373 total cpu time spent up to now is 20.2 secs Computing kpt #: 374 total cpu time spent up to now is 20.3 secs Computing kpt #: 375 total cpu time spent up to now is 20.3 secs Computing kpt #: 376 total cpu time spent up to now is 20.3 secs Computing kpt #: 377 total cpu time spent up to now is 20.4 secs Computing kpt #: 378 total cpu time spent up to now is 20.4 secs Computing kpt #: 379 total cpu time spent up to now is 20.5 secs Computing kpt #: 380 total cpu time spent up to now is 20.5 secs Computing kpt #: 381 total cpu time spent up to now is 20.6 secs Computing kpt #: 382 total cpu time spent up to now is 20.6 secs Computing kpt #: 383 total cpu time spent up to now is 20.7 secs Computing kpt #: 384 total cpu time spent up to now is 20.7 secs Computing kpt #: 385 total cpu time spent up to now is 20.8 secs Computing kpt #: 386 total cpu time spent up to now is 20.8 secs Computing kpt #: 387 total cpu time spent up to now is 20.9 secs Computing kpt #: 388 total cpu time spent up to now is 20.9 secs Computing kpt #: 389 total cpu time spent up to now is 21.0 secs Computing kpt #: 390 total cpu time spent up to now is 21.0 secs Computing kpt #: 391 total cpu time spent up to now is 21.0 secs Computing kpt #: 392 total cpu time spent up to now is 21.1 secs Computing kpt #: 393 total cpu time spent up to now is 21.1 secs Computing kpt #: 394 total cpu time spent up to now is 21.2 secs Computing kpt #: 395 total cpu time spent up to now is 21.2 secs Computing kpt #: 396 total cpu time spent up to now is 21.3 secs Computing kpt #: 397 total cpu time spent up to now is 21.3 secs Computing kpt #: 398 total cpu time spent up to now is 21.4 secs Computing kpt #: 399 total cpu time spent up to now is 21.4 secs Computing kpt #: 400 total cpu time spent up to now is 21.5 secs Computing kpt #: 401 total cpu time spent up to now is 21.6 secs Computing kpt #: 402 total cpu time spent up to now is 21.7 secs Computing kpt #: 403 total cpu time spent up to now is 21.7 secs Computing kpt #: 404 total cpu time spent up to now is 21.8 secs ethr = 1.25E-07, avg # of iterations = 10.0 total cpu time spent up to now is 21.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2147 PWs) bands (ev): -3.0696 -3.0696 -1.2195 -1.2195 -1.1887 -1.1887 -0.7964 -0.7964 -0.7897 -0.7897 -0.7165 -0.7165 6.1652 6.1652 6.2288 6.2288 k = 0.0000 0.0125-0.0000 ( 2143 PWs) bands (ev): -3.0682 -3.0682 -1.2193 -1.2193 -1.1885 -1.1885 -0.7965 -0.7965 -0.7897 -0.7897 -0.7166 -0.7166 6.1511 6.1511 6.2195 6.2195 k = 0.0000 0.0250-0.0000 ( 2139 PWs) bands (ev): -3.0640 -3.0640 -1.2189 -1.2189 -1.1878 -1.1878 -0.7969 -0.7969 -0.7899 -0.7899 -0.7169 -0.7169 6.0922 6.0922 6.2115 6.2115 k = 0.0000 0.0375-0.0000 ( 2137 PWs) bands (ev): -3.0569 -3.0569 -1.2183 -1.2183 -1.1868 -1.1868 -0.7976 -0.7976 -0.7902 -0.7902 -0.7173 -0.7173 5.9877 5.9877 6.2144 6.2144 k = 0.0000 0.0500-0.0000 ( 2135 PWs) bands (ev): -3.0471 -3.0471 -1.2175 -1.2175 -1.1852 -1.1852 -0.7985 -0.7985 -0.7907 -0.7907 -0.7181 -0.7181 5.8524 5.8524 6.2230 6.2230 k = 0.0000 0.0625-0.0000 ( 2139 PWs) bands (ev): -3.0344 -3.0344 -1.2166 -1.2166 -1.1831 -1.1831 -0.7999 -0.7999 -0.7913 -0.7913 -0.7190 -0.7190 5.6966 5.6966 6.2355 6.2355 k = 0.0000 0.0750-0.0000 ( 2139 PWs) bands (ev): -3.0190 -3.0190 -1.2155 -1.2155 -1.1805 -1.1805 -0.8015 -0.8015 -0.7920 -0.7920 -0.7201 -0.7201 5.5271 5.5271 6.2513 6.2513 k = 0.0000 0.0875-0.0000 ( 2137 PWs) bands (ev): -3.0008 -3.0008 -1.2142 -1.2142 -1.1774 -1.1774 -0.8034 -0.8034 -0.7928 -0.7928 -0.7213 -0.7213 5.3487 5.3487 6.2702 6.2702 k = 0.0000 0.1000-0.0000 ( 2137 PWs) bands (ev): -2.9799 -2.9799 -1.2128 -1.2128 -1.1737 -1.1737 -0.8055 -0.8055 -0.7938 -0.7938 -0.7226 -0.7226 5.1646 5.1646 6.2919 6.2919 k = 0.0000 0.1125-0.0000 ( 2140 PWs) bands (ev): -2.9562 -2.9562 -1.2114 -1.2114 -1.1694 -1.1694 -0.8080 -0.8080 -0.7949 -0.7949 -0.7240 -0.7240 4.9770 4.9770 6.3166 6.3166 k = 0.0000 0.1250-0.0000 ( 2140 PWs) bands (ev): -2.9300 -2.9300 -1.2098 -1.2098 -1.1646 -1.1646 -0.8106 -0.8106 -0.7961 -0.7961 -0.7255 -0.7255 4.7874 4.7874 6.3439 6.3439 k = 0.0000 0.1375-0.0000 ( 2140 PWs) bands (ev): -2.9011 -2.9011 -1.2082 -1.2082 -1.1591 -1.1591 -0.8135 -0.8135 -0.7975 -0.7975 -0.7270 -0.7270 4.5971 4.5971 6.3740 6.3740 k = 0.0000 0.1500-0.0000 ( 2142 PWs) bands (ev): -2.8697 -2.8697 -1.2066 -1.2066 -1.1530 -1.1530 -0.8165 -0.8165 -0.7991 -0.7991 -0.7286 -0.7286 4.4067 4.4067 6.4066 6.4066 k = 0.0000 0.1625-0.0000 ( 2146 PWs) bands (ev): -2.8358 -2.8358 -1.2049 -1.2049 -1.1462 -1.1462 -0.8197 -0.8197 -0.8009 -0.8009 -0.7301 -0.7301 4.2170 4.2170 6.4418 6.4418 k = 0.0000 0.1750-0.0000 ( 2148 PWs) bands (ev): -2.7995 -2.7995 -1.2032 -1.2032 -1.1388 -1.1388 -0.8230 -0.8230 -0.8028 -0.8028 -0.7316 -0.7316 4.0284 4.0284 6.4794 6.4794 k = 0.0000 0.1875-0.0000 ( 2148 PWs) bands (ev): -2.7609 -2.7609 -1.2015 -1.2015 -1.1306 -1.1306 -0.8263 -0.8263 -0.8050 -0.8050 -0.7330 -0.7330 3.8412 3.8412 6.5193 6.5193 k = 0.0000 0.2000-0.0000 ( 2146 PWs) bands (ev): -2.7200 -2.7200 -1.1997 -1.1997 -1.1217 -1.1217 -0.8297 -0.8297 -0.8072 -0.8072 -0.7343 -0.7343 3.6559 3.6559 6.5614 6.5614 k = 0.0000 0.2125-0.0000 ( 2146 PWs) bands (ev): -2.6771 -2.6771 -1.1980 -1.1980 -1.1119 -1.1119 -0.8330 -0.8330 -0.8097 -0.8097 -0.7356 -0.7356 3.4726 3.4726 6.6056 6.6056 k = 0.0000 0.2250-0.0000 ( 2154 PWs) bands (ev): -2.6322 -2.6322 -1.1962 -1.1962 -1.1015 -1.1015 -0.8364 -0.8364 -0.8124 -0.8124 -0.7367 -0.7367 3.2915 3.2915 6.6518 6.6518 k = 0.0000 0.2375-0.0000 ( 2152 PWs) bands (ev): -2.5855 -2.5855 -1.1944 -1.1944 -1.0901 -1.0901 -0.8395 -0.8395 -0.8151 -0.8151 -0.7377 -0.7377 3.1128 3.1128 6.6997 6.6997 k = 0.0000 0.2500-0.0000 ( 2152 PWs) bands (ev): -2.5372 -2.5372 -1.1927 -1.1927 -1.0778 -1.0778 -0.8424 -0.8424 -0.8179 -0.8179 -0.7386 -0.7386 2.9367 2.9367 6.7493 6.7493 k = 0.0000 0.2625-0.0000 ( 2152 PWs) bands (ev): -2.4875 -2.4875 -1.1910 -1.1910 -1.0644 -1.0644 -0.8450 -0.8450 -0.8208 -0.8208 -0.7394 -0.7394 2.7633 2.7633 6.8003 6.8003 k = 0.0000 0.2750-0.0000 ( 2156 PWs) bands (ev): -2.4367 -2.4367 -1.1893 -1.1893 -1.0501 -1.0501 -0.8472 -0.8472 -0.8238 -0.8238 -0.7401 -0.7401 2.5928 2.5928 6.8524 6.8524 k = 0.0000 0.2875-0.0000 ( 2154 PWs) bands (ev): -2.3849 -2.3849 -1.1875 -1.1875 -1.0346 -1.0346 -0.8488 -0.8488 -0.8267 -0.8267 -0.7408 -0.7408 2.4253 2.4253 6.9056 6.9056 k = 0.0000 0.3000-0.0000 ( 2150 PWs) bands (ev): -2.3327 -2.3327 -1.1858 -1.1858 -1.0182 -1.0182 -0.8493 -0.8493 -0.8295 -0.8295 -0.7413 -0.7413 2.2609 2.2609 6.9595 6.9595 k = 0.0000 0.3125-0.0000 ( 2154 PWs) bands (ev): -2.2803 -2.2803 -1.1842 -1.1842 -1.0011 -1.0011 -0.8487 -0.8487 -0.8320 -0.8320 -0.7417 -0.7417 2.0998 2.0998 7.0138 7.0138 k = 0.0000 0.3250-0.0000 ( 2150 PWs) bands (ev): -2.2282 -2.2282 -1.1827 -1.1827 -0.9837 -0.9837 -0.8465 -0.8465 -0.8336 -0.8336 -0.7421 -0.7421 1.9421 1.9421 7.0682 7.0682 k = 0.0000 0.3375-0.0000 ( 2154 PWs) bands (ev): -2.1769 -2.1769 -1.1812 -1.1812 -0.9671 -0.9671 -0.8443 -0.8443 -0.8318 -0.8318 -0.7424 -0.7424 1.7880 1.7880 7.1224 7.1224 k = 0.0000 0.3500-0.0000 ( 2150 PWs) bands (ev): -2.1268 -2.1268 -1.1797 -1.1797 -0.9522 -0.9522 -0.8446 -0.8446 -0.8221 -0.8221 -0.7427 -0.7427 1.6378 1.6378 7.1759 7.1759 k = 0.0000 0.3625-0.0000 ( 2154 PWs) bands (ev): -2.0786 -2.0786 -1.1785 -1.1785 -0.9405 -0.9405 -0.8465 -0.8465 -0.8042 -0.8042 -0.7429 -0.7429 1.4916 1.4916 7.2282 7.2282 k = 0.0000 0.3750-0.0000 ( 2154 PWs) bands (ev): -2.0326 -2.0326 -1.1772 -1.1772 -0.9323 -0.9323 -0.8486 -0.8486 -0.7786 -0.7786 -0.7430 -0.7430 1.3498 1.3498 7.2790 7.2790 k = 0.0000 0.3875-0.0000 ( 2154 PWs) bands (ev): -1.9896 -1.9896 -1.1761 -1.1761 -0.9270 -0.9270 -0.8507 -0.8507 -0.7464 -0.7464 -0.7425 -0.7425 1.2128 1.2128 7.3276 7.3276 k = 0.0000 0.4000-0.0000 ( 2154 PWs) bands (ev): -1.9500 -1.9500 -1.1750 -1.1750 -0.9239 -0.9239 -0.8527 -0.8527 -0.7434 -0.7434 -0.7067 -0.7067 1.0810 1.0810 7.3735 7.3735 k = 0.0000 0.4125-0.0000 ( 2154 PWs) bands (ev): -1.9143 -1.9143 -1.1741 -1.1741 -0.9222 -0.9222 -0.8546 -0.8546 -0.7434 -0.7434 -0.6626 -0.6626 0.9552 0.9552 7.4161 7.4161 k = 0.0000 0.4250-0.0000 ( 2146 PWs) bands (ev): -1.8827 -1.8827 -1.1733 -1.1733 -0.9213 -0.9213 -0.8562 -0.8562 -0.7434 -0.7434 -0.6143 -0.6143 0.8363 0.8363 7.4547 7.4547 k = 0.0000 0.4375-0.0000 ( 2154 PWs) bands (ev): -1.8558 -1.8558 -1.1726 -1.1726 -0.9210 -0.9210 -0.8577 -0.8577 -0.7434 -0.7434 -0.5635 -0.5635 0.7257 0.7257 7.4888 7.4888 k = 0.0000 0.4500-0.0000 ( 2152 PWs) bands (ev): -1.8335 -1.8335 -1.1720 -1.1720 -0.9208 -0.9208 -0.8588 -0.8588 -0.7435 -0.7435 -0.5122 -0.5122 0.6256 0.6256 7.5176 7.5176 k = 0.0000 0.4625-0.0000 ( 2144 PWs) bands (ev): -1.8161 -1.8161 -1.1715 -1.1715 -0.9208 -0.9208 -0.8597 -0.8597 -0.7435 -0.7435 -0.4635 -0.4635 0.5389 0.5389 7.5407 7.5407 k = 0.0000 0.4750-0.0000 ( 2142 PWs) bands (ev): -1.8037 -1.8037 -1.1711 -1.1711 -0.9208 -0.9208 -0.8603 -0.8603 -0.7435 -0.7435 -0.4219 -0.4219 0.4702 0.4702 7.5576 7.5576 k = 0.0000 0.4875-0.0000 ( 2144 PWs) bands (ev): -1.7962 -1.7962 -1.1709 -1.1709 -0.9209 -0.9209 -0.8607 -0.8607 -0.7435 -0.7435 -0.3930 -0.3930 0.4251 0.4251 7.5679 7.5679 k = 0.0000 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.7937 -1.7937 -1.1709 -1.1709 -0.9210 -0.9210 -0.8609 -0.8609 -0.7435 -0.7435 -0.3826 -0.3826 0.4093 0.4093 7.5714 7.5714 k = 0.0000 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.7937 -1.7937 -1.1709 -1.1709 -0.9210 -0.9210 -0.8609 -0.8609 -0.7435 -0.7435 -0.3826 -0.3826 0.4093 0.4093 7.5714 7.5714 k = 0.0125 0.5000-0.0000 ( 2140 PWs) bands (ev): -1.7925 -1.7925 -1.1705 -1.1705 -0.9213 -0.9213 -0.8610 -0.8610 -0.7437 -0.7437 -0.3824 -0.3824 0.4111 0.4111 7.5518 7.5518 k = 0.0250 0.5000-0.0000 ( 2140 PWs) bands (ev): -1.7888 -1.7888 -1.1696 -1.1696 -0.9225 -0.9225 -0.8616 -0.8616 -0.7442 -0.7442 -0.3818 -0.3818 0.4167 0.4167 7.4947 7.4947 k = 0.0375 0.5000-0.0000 ( 2140 PWs) bands (ev): -1.7828 -1.7828 -1.1683 -1.1683 -0.9244 -0.9244 -0.8624 -0.8624 -0.7450 -0.7450 -0.3808 -0.3808 0.4259 0.4259 7.4047 7.4047 k = 0.0500 0.5000-0.0000 ( 2138 PWs) bands (ev): -1.7744 -1.7744 -1.1664 -1.1664 -0.9271 -0.9271 -0.8634 -0.8634 -0.7460 -0.7460 -0.3793 -0.3793 0.4386 0.4386 7.2879 7.2879 k = 0.0625 0.5000-0.0000 ( 2140 PWs) bands (ev): -1.7636 -1.7636 -1.1639 -1.1639 -0.9306 -0.9306 -0.8646 -0.8646 -0.7474 -0.7474 -0.3775 -0.3775 0.4549 0.4549 7.1502 7.1502 k = 0.0750 0.5000-0.0000 ( 2138 PWs) bands (ev): -1.7506 -1.7506 -1.1608 -1.1608 -0.9349 -0.9349 -0.8658 -0.8658 -0.7491 -0.7491 -0.3751 -0.3751 0.4746 0.4746 6.9968 6.9968 k = 0.0875 0.5000-0.0000 ( 2136 PWs) bands (ev): -1.7355 -1.7355 -1.1571 -1.1571 -0.9401 -0.9401 -0.8669 -0.8669 -0.7510 -0.7510 -0.3722 -0.3722 0.4976 0.4976 6.8320 6.8320 k = 0.1000 0.5000-0.0000 ( 2136 PWs) bands (ev): -1.7183 -1.7183 -1.1527 -1.1527 -0.9461 -0.9461 -0.8679 -0.8679 -0.7531 -0.7531 -0.3688 -0.3688 0.5237 0.5237 6.6591 6.6591 k = 0.1125 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.6992 -1.6992 -1.1478 -1.1478 -0.9527 -0.9527 -0.8688 -0.8688 -0.7554 -0.7554 -0.3648 -0.3648 0.5529 0.5529 6.4804 6.4804 k = 0.1250 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.6784 -1.6784 -1.1420 -1.1420 -0.9599 -0.9599 -0.8695 -0.8695 -0.7579 -0.7579 -0.3602 -0.3602 0.5849 0.5849 6.2978 6.2978 k = 0.1375 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.6561 -1.6561 -1.1354 -1.1354 -0.9674 -0.9674 -0.8701 -0.8701 -0.7606 -0.7606 -0.3547 -0.3547 0.6198 0.6198 6.1128 6.1128 k = 0.1500 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.6324 -1.6324 -1.1280 -1.1280 -0.9752 -0.9752 -0.8705 -0.8705 -0.7634 -0.7634 -0.3485 -0.3485 0.6573 0.6573 5.9264 5.9264 k = 0.1625 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.6077 -1.6077 -1.1199 -1.1199 -0.9828 -0.9828 -0.8708 -0.8708 -0.7663 -0.7663 -0.3413 -0.3413 0.6972 0.6972 5.7395 5.7395 k = 0.1750 0.5000-0.0000 ( 2150 PWs) bands (ev): -1.5823 -1.5823 -1.1111 -1.1111 -0.9900 -0.9900 -0.8709 -0.8709 -0.7691 -0.7691 -0.3330 -0.3330 0.7395 0.7395 5.5526 5.5526 k = 0.1875 0.5000-0.0000 ( 2154 PWs) bands (ev): -1.5565 -1.5565 -1.1020 -1.1020 -0.9963 -0.9963 -0.8710 -0.8710 -0.7722 -0.7722 -0.3235 -0.3235 0.7841 0.7841 5.3664 5.3664 k = 0.2000 0.5000-0.0000 ( 2154 PWs) bands (ev): -1.5306 -1.5306 -1.0932 -1.0932 -1.0007 -1.0007 -0.8710 -0.8710 -0.7752 -0.7752 -0.3126 -0.3126 0.8307 0.8307 5.1813 5.1813 k = 0.2125 0.5000-0.0000 ( 2154 PWs) bands (ev): -1.5052 -1.5052 -1.0858 -1.0858 -1.0020 -1.0020 -0.8709 -0.8709 -0.7781 -0.7781 -0.3000 -0.3000 0.8793 0.8793 4.9975 4.9975 k = 0.2250 0.5000-0.0000 ( 2154 PWs) bands (ev): -1.4805 -1.4805 -1.0814 -1.0814 -0.9985 -0.9985 -0.8708 -0.8708 -0.7810 -0.7810 -0.2855 -0.2855 0.9297 0.9297 4.8155 4.8155 k = 0.2375 0.5000-0.0000 ( 2150 PWs) bands (ev): -1.4569 -1.4569 -1.0806 -1.0806 -0.9894 -0.9894 -0.8706 -0.8706 -0.7838 -0.7838 -0.2689 -0.2689 0.9817 0.9817 4.6354 4.6354 k = 0.2500 0.5000-0.0000 ( 2150 PWs) bands (ev): -1.4347 -1.4347 -1.0832 -1.0832 -0.9754 -0.9754 -0.8704 -0.8704 -0.7863 -0.7863 -0.2497 -0.2497 1.0352 1.0352 4.4576 4.4576 k = 0.2625 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.4142 -1.4142 -1.0880 -1.0880 -0.9578 -0.9578 -0.8700 -0.8700 -0.7885 -0.7885 -0.2275 -0.2275 1.0901 1.0901 4.2821 4.2821 k = 0.2750 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.3954 -1.3954 -1.0940 -1.0940 -0.9382 -0.9382 -0.8694 -0.8694 -0.7902 -0.7902 -0.2021 -0.2021 1.1461 1.1461 4.1092 4.1092 k = 0.2875 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.3784 -1.3784 -1.1007 -1.1007 -0.9180 -0.9180 -0.8685 -0.8685 -0.7912 -0.7912 -0.1731 -0.1731 1.2030 1.2030 3.9391 3.9391 k = 0.3000 0.5000-0.0000 ( 2154 PWs) bands (ev): -1.3632 -1.3632 -1.1076 -1.1076 -0.8992 -0.8992 -0.8667 -0.8667 -0.7912 -0.7912 -0.1399 -0.1399 1.2605 1.2605 3.7720 3.7720 k = 0.3125 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.3496 -1.3496 -1.1143 -1.1143 -0.8850 -0.8850 -0.8618 -0.8618 -0.7893 -0.7893 -0.1024 -0.1024 1.3186 1.3186 3.6080 3.6080 k = 0.3250 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.3376 -1.3376 -1.1209 -1.1209 -0.8783 -0.8783 -0.8526 -0.8526 -0.7846 -0.7846 -0.0602 -0.0602 1.3767 1.3767 3.4475 3.4475 k = 0.3375 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.3270 -1.3270 -1.1273 -1.1273 -0.8760 -0.8760 -0.8434 -0.8434 -0.7765 -0.7765 -0.0133 -0.0133 1.4346 1.4346 3.2905 3.2905 k = 0.3500 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.3177 -1.3177 -1.1334 -1.1334 -0.8752 -0.8752 -0.8374 -0.8374 -0.7654 -0.7654 0.0382 0.0382 1.4920 1.4920 3.1375 3.1375 k = 0.3625 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.3096 -1.3096 -1.1392 -1.1392 -0.8749 -0.8749 -0.8341 -0.8341 -0.7526 -0.7526 0.0941 0.0941 1.5483 1.5483 2.9887 2.9887 k = 0.3750 0.5000-0.0000 ( 2148 PWs) bands (ev): -1.3025 -1.3025 -1.1444 -1.1444 -0.8750 -0.8750 -0.8325 -0.8325 -0.7396 -0.7396 0.1541 0.1541 1.6031 1.6031 2.8446 2.8446 k = 0.3875 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.2963 -1.2963 -1.1493 -1.1493 -0.8752 -0.8752 -0.8319 -0.8319 -0.7272 -0.7272 0.2175 0.2175 1.6559 1.6559 2.7057 2.7057 k = 0.4000 0.5000-0.0000 ( 2156 PWs) bands (ev): -1.2911 -1.2911 -1.1537 -1.1537 -0.8755 -0.8755 -0.8317 -0.8317 -0.7160 -0.7160 0.2835 0.2835 1.7060 1.7060 2.5728 2.5728 k = 0.4125 0.5000-0.0000 ( 2156 PWs) bands (ev): -1.2865 -1.2865 -1.1576 -1.1576 -0.8759 -0.8759 -0.8319 -0.8319 -0.7061 -0.7061 0.3510 0.3510 1.7526 1.7526 2.4467 2.4467 k = 0.4250 0.5000-0.0000 ( 2160 PWs) bands (ev): -1.2828 -1.2828 -1.1611 -1.1611 -0.8763 -0.8763 -0.8321 -0.8321 -0.6976 -0.6976 0.4187 0.4187 1.7952 1.7952 2.3287 2.3287 k = 0.4375 0.5000-0.0000 ( 2160 PWs) bands (ev): -1.2796 -1.2796 -1.1640 -1.1640 -0.8766 -0.8766 -0.8324 -0.8324 -0.6906 -0.6906 0.4846 0.4846 1.8329 1.8329 2.2206 2.2206 k = 0.4500 0.5000-0.0000 ( 2164 PWs) bands (ev): -1.2771 -1.2771 -1.1664 -1.1664 -0.8769 -0.8769 -0.8327 -0.8327 -0.6849 -0.6849 0.5463 0.5463 1.8648 1.8648 2.1248 2.1248 k = 0.4625 0.5000-0.0000 ( 2164 PWs) bands (ev): -1.2751 -1.2751 -1.1682 -1.1682 -0.8772 -0.8772 -0.8329 -0.8329 -0.6806 -0.6806 0.6008 0.6008 1.8898 1.8898 2.0445 2.0445 k = 0.4750 0.5000-0.0000 ( 2160 PWs) bands (ev): -1.2737 -1.2737 -1.1696 -1.1696 -0.8774 -0.8774 -0.8330 -0.8330 -0.6774 -0.6774 0.6442 0.6442 1.9064 1.9064 1.9846 1.9846 k = 0.4875 0.5000-0.0000 ( 2160 PWs) bands (ev): -1.2729 -1.2729 -1.1704 -1.1704 -0.8775 -0.8775 -0.8331 -0.8331 -0.6756 -0.6756 0.6724 0.6724 1.9109 1.9109 1.9523 1.9523 k = 0.5000 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.2726 -1.2726 -1.1706 -1.1706 -0.8774 -0.8774 -0.8330 -0.8330 -0.6749 -0.6749 0.6823 0.6823 1.9079 1.9079 1.9455 1.9456 k = 0.5000 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.2726 -1.2726 -1.1706 -1.1706 -0.8774 -0.8774 -0.8330 -0.8330 -0.6749 -0.6749 0.6823 0.6823 1.9079 1.9079 1.9455 1.9455 k = 0.4911 0.4911-0.0000 ( 2160 PWs) bands (ev): -1.2729 -1.2729 -1.1704 -1.1704 -0.8775 -0.8775 -0.8331 -0.8331 -0.6756 -0.6756 0.6722 0.6722 1.9127 1.9127 1.9506 1.9506 k = 0.4821 0.4821-0.0000 ( 2160 PWs) bands (ev): -1.2737 -1.2737 -1.1696 -1.1696 -0.8773 -0.8773 -0.8330 -0.8330 -0.6775 -0.6775 0.6428 0.6428 1.9248 1.9248 1.9676 1.9676 k = 0.4732 0.4732-0.0000 ( 2160 PWs) bands (ev): -1.2752 -1.2752 -1.1682 -1.1682 -0.8771 -0.8771 -0.8328 -0.8328 -0.6805 -0.6805 0.5964 0.5964 1.9399 1.9399 1.9983 1.9983 k = 0.4643 0.4643-0.0000 ( 2164 PWs) bands (ev): -1.2773 -1.2773 -1.1663 -1.1663 -0.8769 -0.8769 -0.8327 -0.8327 -0.6848 -0.6848 0.5359 0.5359 1.9574 1.9574 2.0406 2.0406 k = 0.4554 0.4554-0.0000 ( 2162 PWs) bands (ev): -1.2800 -1.2800 -1.1638 -1.1638 -0.8765 -0.8765 -0.8324 -0.8324 -0.6901 -0.6901 0.4646 0.4646 1.9780 1.9780 2.0911 2.0911 k = 0.4464 0.4464-0.0000 ( 2166 PWs) bands (ev): -1.2835 -1.2835 -1.1609 -1.1609 -0.8761 -0.8761 -0.8321 -0.8321 -0.6964 -0.6964 0.3850 0.3850 2.0022 2.0022 2.1467 2.1467 k = 0.4375 0.4375-0.0000 ( 2168 PWs) bands (ev): -1.2879 -1.2879 -1.1574 -1.1574 -0.8756 -0.8756 -0.8319 -0.8319 -0.7037 -0.7037 0.2995 0.2995 2.0302 2.0302 2.2054 2.2054 k = 0.4286 0.4286-0.0000 ( 2164 PWs) bands (ev): -1.2932 -1.2932 -1.1535 -1.1535 -0.8750 -0.8750 -0.8316 -0.8316 -0.7117 -0.7117 0.2099 0.2099 2.0620 2.0620 2.2658 2.2658 k = 0.4196 0.4196-0.0000 ( 2160 PWs) bands (ev): -1.2996 -1.2996 -1.1490 -1.1490 -0.8744 -0.8744 -0.8315 -0.8315 -0.7204 -0.7204 0.1179 0.1179 2.0977 2.0977 2.3270 2.3270 k = 0.4107 0.4107-0.0000 ( 2160 PWs) bands (ev): -1.3073 -1.3073 -1.1442 -1.1442 -0.8738 -0.8738 -0.8315 -0.8315 -0.7296 -0.7296 0.0246 0.0246 2.1372 2.1372 2.3883 2.3883 k = 0.4018 0.4018-0.0000 ( 2154 PWs) bands (ev): -1.3165 -1.3165 -1.1389 -1.1389 -0.8732 -0.8732 -0.8317 -0.8317 -0.7391 -0.7391 -0.0687 -0.0687 2.1804 2.1804 2.4495 2.4495 k = 0.3929 0.3929-0.0000 ( 2154 PWs) bands (ev): -1.3275 -1.3275 -1.1335 -1.1335 -0.8726 -0.8726 -0.8325 -0.8325 -0.7487 -0.7487 -0.1610 -0.1610 2.2272 2.2272 2.5104 2.5104 k = 0.3839 0.3839-0.0000 ( 2154 PWs) bands (ev): -1.3406 -1.3406 -1.1279 -1.1279 -0.8721 -0.8721 -0.8338 -0.8338 -0.7580 -0.7580 -0.2515 -0.2515 2.2775 2.2775 2.5711 2.5711 k = 0.3750 0.3750-0.0000 ( 2154 PWs) bands (ev): -1.3563 -1.3563 -1.1221 -1.1221 -0.8717 -0.8717 -0.8361 -0.8361 -0.7668 -0.7668 -0.3389 -0.3389 2.3312 2.3312 2.6317 2.6317 k = 0.3661 0.3661-0.0000 ( 2156 PWs) bands (ev): -1.3749 -1.3749 -1.1164 -1.1164 -0.8717 -0.8717 -0.8397 -0.8397 -0.7743 -0.7743 -0.4224 -0.4224 2.3883 2.3883 2.6924 2.6924 k = 0.3571 0.3571-0.0000 ( 2154 PWs) bands (ev): -1.3972 -1.3972 -1.1107 -1.1107 -0.8724 -0.8724 -0.8447 -0.8447 -0.7804 -0.7804 -0.5007 -0.5007 2.4486 2.4486 2.7533 2.7533 k = 0.3482 0.3482-0.0000 ( 2158 PWs) bands (ev): -1.4237 -1.4237 -1.1053 -1.1053 -0.8746 -0.8746 -0.8507 -0.8507 -0.7847 -0.7847 -0.5727 -0.5727 2.5122 2.5122 2.8147 2.8147 k = 0.3393 0.3393-0.0000 ( 2152 PWs) bands (ev): -1.4550 -1.4550 -1.1004 -1.1004 -0.8797 -0.8797 -0.8562 -0.8562 -0.7874 -0.7874 -0.6368 -0.6368 2.5788 2.5788 2.8769 2.8769 k = 0.3304 0.3304-0.0000 ( 2152 PWs) bands (ev): -1.4916 -1.4916 -1.0962 -1.0962 -0.8893 -0.8893 -0.8602 -0.8602 -0.7889 -0.7889 -0.6917 -0.6917 2.6484 2.6484 2.9399 2.9399 k = 0.3214 0.3214-0.0000 ( 2150 PWs) bands (ev): -1.5338 -1.5338 -1.0929 -1.0929 -0.9031 -0.9031 -0.8630 -0.8630 -0.7897 -0.7897 -0.7360 -0.7360 2.7209 2.7209 3.0041 3.0041 k = 0.3125 0.3125-0.0000 ( 2152 PWs) bands (ev): -1.5815 -1.5815 -1.0908 -1.0908 -0.9200 -0.9200 -0.8658 -0.8658 -0.7911 -0.7911 -0.7679 -0.7679 2.7964 2.7964 3.0695 3.0695 k = 0.3036 0.3036-0.0000 ( 2152 PWs) bands (ev): -1.6343 -1.6343 -1.0903 -1.0903 -0.9385 -0.9385 -0.8692 -0.8692 -0.7991 -0.7991 -0.7822 -0.7822 2.8746 2.8746 3.1365 3.1365 k = 0.2946 0.2946-0.0000 ( 2148 PWs) bands (ev): -1.6916 -1.6916 -1.0914 -1.0914 -0.9569 -0.9569 -0.8733 -0.8733 -0.8110 -0.8110 -0.7835 -0.7835 2.9555 2.9555 3.2052 3.2052 k = 0.2857 0.2857-0.0000 ( 2154 PWs) bands (ev): -1.7524 -1.7524 -1.0944 -1.0944 -0.9740 -0.9740 -0.8776 -0.8776 -0.8188 -0.8188 -0.7825 -0.7825 3.0391 3.0391 3.2757 3.2757 k = 0.2768 0.2768-0.0000 ( 2158 PWs) bands (ev): -1.8159 -1.8159 -1.0991 -1.0991 -0.9892 -0.9892 -0.8812 -0.8812 -0.8230 -0.8230 -0.7809 -0.7809 3.1254 3.1254 3.3482 3.3482 k = 0.2679 0.2679-0.0000 ( 2149 PWs) bands (ev): -1.8811 -1.8811 -1.1051 -1.1051 -1.0025 -1.0025 -0.8836 -0.8836 -0.8249 -0.8249 -0.7788 -0.7788 3.2141 3.2141 3.4227 3.4227 k = 0.2589 0.2589-0.0000 ( 2149 PWs) bands (ev): -1.9474 -1.9474 -1.1119 -1.1119 -1.0144 -1.0144 -0.8845 -0.8845 -0.8254 -0.8254 -0.7766 -0.7766 3.3054 3.3054 3.4994 3.4994 k = 0.2500 0.2500-0.0000 ( 2145 PWs) bands (ev): -2.0139 -2.0139 -1.1193 -1.1193 -1.0253 -1.0253 -0.8841 -0.8841 -0.8251 -0.8251 -0.7741 -0.7741 3.3991 3.3991 3.5785 3.5785 k = 0.2411 0.2411-0.0000 ( 2145 PWs) bands (ev): -2.0802 -2.0802 -1.1266 -1.1266 -1.0357 -1.0357 -0.8824 -0.8824 -0.8243 -0.8243 -0.7716 -0.7716 3.4951 3.4951 3.6598 3.6598 k = 0.2321 0.2321-0.0000 ( 2141 PWs) bands (ev): -2.1457 -2.1457 -1.1339 -1.1339 -1.0458 -1.0458 -0.8796 -0.8796 -0.8231 -0.8231 -0.7689 -0.7689 3.5934 3.5934 3.7436 3.7436 k = 0.2232 0.2232-0.0000 ( 2145 PWs) bands (ev): -2.2102 -2.2102 -1.1409 -1.1409 -1.0556 -1.0556 -0.8761 -0.8761 -0.8218 -0.8218 -0.7663 -0.7663 3.6940 3.6940 3.8299 3.8299 k = 0.2143 0.2143-0.0000 ( 2145 PWs) bands (ev): -2.2733 -2.2733 -1.1475 -1.1475 -1.0652 -1.0652 -0.8719 -0.8719 -0.8202 -0.8202 -0.7635 -0.7635 3.7967 3.7967 3.9187 3.9187 k = 0.2054 0.2054-0.0000 ( 2143 PWs) bands (ev): -2.3348 -2.3348 -1.1538 -1.1538 -1.0745 -1.0745 -0.8674 -0.8674 -0.8185 -0.8185 -0.7607 -0.7607 3.9014 3.9014 4.0101 4.0101 k = 0.1964 0.1964-0.0000 ( 2141 PWs) bands (ev): -2.3944 -2.3944 -1.1597 -1.1597 -1.0836 -1.0836 -0.8625 -0.8625 -0.8167 -0.8167 -0.7579 -0.7579 4.0082 4.0082 4.1040 4.1040 k = 0.1875 0.1875-0.0000 ( 2153 PWs) bands (ev): -2.4520 -2.4520 -1.1653 -1.1653 -1.0925 -1.0925 -0.8577 -0.8577 -0.8150 -0.8150 -0.7551 -0.7551 4.1168 4.1168 4.2006 4.2006 k = 0.1786 0.1786-0.0000 ( 2149 PWs) bands (ev): -2.5075 -2.5075 -1.1706 -1.1706 -1.1011 -1.1011 -0.8526 -0.8526 -0.8131 -0.8131 -0.7522 -0.7522 4.2271 4.2271 4.2997 4.2997 k = 0.1696 0.1696-0.0000 ( 2149 PWs) bands (ev): -2.5607 -2.5607 -1.1755 -1.1755 -1.1093 -1.1093 -0.8476 -0.8476 -0.8113 -0.8113 -0.7494 -0.7494 4.3389 4.3389 4.4015 4.4015 k = 0.1607 0.1607-0.0000 ( 2149 PWs) bands (ev): -2.6116 -2.6116 -1.1801 -1.1801 -1.1172 -1.1172 -0.8427 -0.8427 -0.8094 -0.8094 -0.7466 -0.7466 4.4521 4.4521 4.5060 4.5060 k = 0.1518 0.1518-0.0000 ( 2153 PWs) bands (ev): -2.6600 -2.6600 -1.1844 -1.1844 -1.1248 -1.1248 -0.8380 -0.8380 -0.8076 -0.8076 -0.7439 -0.7439 4.5663 4.5663 4.6131 4.6131 k = 0.1429 0.1429-0.0000 ( 2149 PWs) bands (ev): -2.7060 -2.7060 -1.1885 -1.1885 -1.1320 -1.1320 -0.8334 -0.8334 -0.8057 -0.8057 -0.7411 -0.7411 4.6812 4.6812 4.7229 4.7229 k = 0.1339 0.1339-0.0000 ( 2153 PWs) bands (ev): -2.7493 -2.7493 -1.1923 -1.1923 -1.1388 -1.1388 -0.8291 -0.8291 -0.8041 -0.8041 -0.7385 -0.7385 4.7967 4.7967 4.8353 4.8353 k = 0.1250 0.1250-0.0000 ( 2153 PWs) bands (ev): -2.7901 -2.7901 -1.1958 -1.1958 -1.1451 -1.1451 -0.8250 -0.8250 -0.8024 -0.8024 -0.7360 -0.7360 4.9123 4.9123 4.9500 4.9500 k = 0.1161 0.1161-0.0000 ( 2151 PWs) bands (ev): -2.8282 -2.8282 -1.1990 -1.1990 -1.1511 -1.1511 -0.8210 -0.8210 -0.8008 -0.8008 -0.7335 -0.7335 5.0281 5.0281 5.0665 5.0665 k = 0.1071 0.1071-0.0000 ( 2151 PWs) bands (ev): -2.8636 -2.8636 -1.2020 -1.2020 -1.1566 -1.1566 -0.8174 -0.8174 -0.7993 -0.7993 -0.7312 -0.7312 5.1439 5.1439 5.1842 5.1842 k = 0.0982 0.0982-0.0000 ( 2151 PWs) bands (ev): -2.8963 -2.8963 -1.2048 -1.2048 -1.1618 -1.1618 -0.8141 -0.8141 -0.7978 -0.7978 -0.7290 -0.7290 5.2596 5.2596 5.3023 5.3023 k = 0.0893 0.0893-0.0000 ( 2147 PWs) bands (ev): -2.9262 -2.9262 -1.2074 -1.2074 -1.1664 -1.1664 -0.8110 -0.8110 -0.7965 -0.7965 -0.7269 -0.7269 5.3747 5.3747 5.4201 5.4201 k = 0.0804 0.0804-0.0000 ( 2151 PWs) bands (ev): -2.9533 -2.9533 -1.2097 -1.2097 -1.1707 -1.1707 -0.8082 -0.8082 -0.7953 -0.7953 -0.7250 -0.7250 5.4885 5.4885 5.5365 5.5365 k = 0.0714 0.0714-0.0000 ( 2141 PWs) bands (ev): -2.9776 -2.9776 -1.2117 -1.2117 -1.1744 -1.1744 -0.8056 -0.8056 -0.7941 -0.7941 -0.7232 -0.7232 5.6002 5.6002 5.6505 5.6505 k = 0.0625 0.0625-0.0000 ( 2141 PWs) bands (ev): -2.9991 -2.9991 -1.2135 -1.2135 -1.1778 -1.1778 -0.8034 -0.8034 -0.7931 -0.7931 -0.7217 -0.7217 5.7084 5.7084 5.7608 5.7608 k = 0.0536 0.0536-0.0000 ( 2141 PWs) bands (ev): -3.0178 -3.0178 -1.2150 -1.2150 -1.1807 -1.1807 -0.8015 -0.8015 -0.7922 -0.7922 -0.7203 -0.7203 5.8114 5.8114 5.8657 5.8657 k = 0.0446 0.0446-0.0000 ( 2143 PWs) bands (ev): -3.0336 -3.0336 -1.2164 -1.2164 -1.1832 -1.1832 -0.7999 -0.7999 -0.7914 -0.7914 -0.7192 -0.7192 5.9070 5.9070 5.9631 5.9631 k = 0.0357 0.0357-0.0000 ( 2141 PWs) bands (ev): -3.0466 -3.0466 -1.2175 -1.2175 -1.1852 -1.1852 -0.7986 -0.7986 -0.7908 -0.7908 -0.7182 -0.7182 5.9923 5.9923 6.0503 6.0503 k = 0.0268 0.0268-0.0000 ( 2147 PWs) bands (ev): -3.0567 -3.0567 -1.2184 -1.2184 -1.1868 -1.1868 -0.7977 -0.7977 -0.7903 -0.7903 -0.7174 -0.7174 6.0641 6.0641 6.1240 6.1240 k = 0.0179 0.0179-0.0000 ( 2139 PWs) bands (ev): -3.0639 -3.0639 -1.2189 -1.2189 -1.1878 -1.1878 -0.7969 -0.7969 -0.7899 -0.7899 -0.7169 -0.7169 6.1189 6.1189 6.1806 6.1806 k = 0.0089 0.0089-0.0000 ( 2143 PWs) bands (ev): -3.0682 -3.0682 -1.2193 -1.2193 -1.1885 -1.1885 -0.7965 -0.7965 -0.7897 -0.7897 -0.7166 -0.7166 6.1534 6.1534 6.2165 6.2165 k = 0.0000 0.0000 0.0000 ( 2147 PWs) bands (ev): -3.0696 -3.0696 -1.2195 -1.2195 -1.1887 -1.1887 -0.7964 -0.7964 -0.7897 -0.7897 -0.7165 -0.7165 6.1652 6.1652 6.2288 6.2288 k = 0.0000 0.0000 0.0000 ( 2147 PWs) bands (ev): -3.0696 -3.0696 -1.2195 -1.2195 -1.1887 -1.1887 -0.7964 -0.7964 -0.7897 -0.7897 -0.7165 -0.7165 6.1652 6.1652 6.2288 6.2288 k = 0.0000 0.0000 0.0126 ( 2139 PWs) bands (ev): -3.0681 -3.0681 -1.2191 -1.2191 -1.1887 -1.1887 -0.7964 -0.7964 -0.7898 -0.7898 -0.7166 -0.7166 6.1667 6.1667 6.2304 6.2304 k = 0.0000 0.0000 0.0253 ( 2139 PWs) bands (ev): -3.0636 -3.0636 -1.2181 -1.2181 -1.1884 -1.1884 -0.7965 -0.7965 -0.7905 -0.7905 -0.7171 -0.7171 6.1712 6.1712 6.2353 6.2353 k = 0.0000 0.0000 0.0379 ( 2139 PWs) bands (ev): -3.0561 -3.0561 -1.2166 -1.2166 -1.1881 -1.1881 -0.7967 -0.7967 -0.7915 -0.7915 -0.7179 -0.7179 6.1785 6.1785 6.2433 6.2433 k = 0.0000 0.0000 0.0505 ( 2139 PWs) bands (ev): -3.0456 -3.0456 -1.2145 -1.2145 -1.1875 -1.1875 -0.7971 -0.7971 -0.7929 -0.7929 -0.7189 -0.7189 6.1880 6.1880 6.2545 6.2545 k = 0.0000 0.0000 0.0632 ( 2139 PWs) bands (ev): -3.0322 -3.0322 -1.2118 -1.2118 -1.1869 -1.1869 -0.7975 -0.7975 -0.7948 -0.7948 -0.7203 -0.7203 6.1954 6.1954 6.2689 6.2690 k = 0.0000 0.0000 0.0758 ( 2143 PWs) bands (ev): -3.0157 -3.0157 -1.2085 -1.2085 -1.1861 -1.1861 -0.7980 -0.7980 -0.7970 -0.7970 -0.7219 -0.7219 6.1242 6.1242 6.2394 6.2394 k = 0.0000 0.0000 0.0884 ( 2127 PWs) bands (ev): -2.9964 -2.9964 -1.2044 -1.2044 -1.1852 -1.1852 -0.7994 -0.7994 -0.7985 -0.7985 -0.7235 -0.7235 5.9438 5.9438 6.2501 6.2501 k = 0.0000 0.0000 0.1011 ( 2127 PWs) bands (ev): -2.9741 -2.9741 -1.1999 -1.1999 -1.1841 -1.1841 -0.8023 -0.8023 -0.7993 -0.7993 -0.7255 -0.7255 5.7500 5.7500 6.2716 6.2716 k = 0.0000 0.0000 0.1137 ( 2127 PWs) bands (ev): -2.9489 -2.9489 -1.1947 -1.1947 -1.1829 -1.1829 -0.8055 -0.8055 -0.8004 -0.8004 -0.7277 -0.7277 5.5515 5.5515 6.2973 6.2973 k = 0.0000 0.0000 0.1263 ( 2135 PWs) bands (ev): -2.9208 -2.9208 -1.1890 -1.1890 -1.1817 -1.1817 -0.8091 -0.8091 -0.8016 -0.8016 -0.7300 -0.7300 5.3507 5.3507 6.3263 6.3263 k = 0.0000 0.0000 0.1390 ( 2135 PWs) bands (ev): -2.8900 -2.8900 -1.1826 -1.1826 -1.1803 -1.1803 -0.8129 -0.8129 -0.8031 -0.8031 -0.7322 -0.7322 5.1490 5.1490 6.3584 6.3584 k = 0.0000 0.0000 0.1516 ( 2135 PWs) bands (ev): -2.8564 -2.8564 -1.1788 -1.1788 -1.1757 -1.1757 -0.8168 -0.8168 -0.8047 -0.8047 -0.7345 -0.7345 4.9471 4.9471 6.3934 6.3934 k = 0.0000 0.0000 0.1642 ( 2131 PWs) bands (ev): -2.8201 -2.8201 -1.1772 -1.1772 -1.1680 -1.1680 -0.8209 -0.8209 -0.8067 -0.8067 -0.7367 -0.7367 4.7459 4.7459 6.4311 6.4311 k = 0.0000 0.0000 0.1769 ( 2123 PWs) bands (ev): -2.7811 -2.7811 -1.1755 -1.1755 -1.1597 -1.1597 -0.8251 -0.8251 -0.8088 -0.8088 -0.7388 -0.7388 4.5457 4.5457 6.4716 6.4716 k = 0.0000 0.0000 0.1895 ( 2136 PWs) bands (ev): -2.7396 -2.7396 -1.1738 -1.1738 -1.1509 -1.1509 -0.8297 -0.8297 -0.8115 -0.8115 -0.7409 -0.7409 4.3469 4.3469 6.5146 6.5146 k = 0.0000 0.0000 0.2021 ( 2136 PWs) bands (ev): -2.6956 -2.6956 -1.1721 -1.1721 -1.1412 -1.1412 -0.8342 -0.8342 -0.8143 -0.8143 -0.7427 -0.7427 4.1499 4.1499 6.5601 6.5601 k = 0.0000 0.0000 0.2148 ( 2132 PWs) bands (ev): -2.6492 -2.6492 -1.1702 -1.1702 -1.1308 -1.1308 -0.8386 -0.8386 -0.8174 -0.8174 -0.7443 -0.7443 3.9549 3.9549 6.6080 6.6080 k = 0.0000 0.0000 0.2274 ( 2140 PWs) bands (ev): -2.6006 -2.6006 -1.1683 -1.1683 -1.1197 -1.1197 -0.8431 -0.8431 -0.8209 -0.8209 -0.7459 -0.7459 3.7620 3.7620 6.6580 6.6580 k = 0.0000 0.0000 0.2400 ( 2156 PWs) bands (ev): -2.5499 -2.5499 -1.1667 -1.1667 -1.1079 -1.1079 -0.8474 -0.8474 -0.8246 -0.8246 -0.7473 -0.7473 3.5714 3.5714 6.7101 6.7101 k = 0.0000 0.0000 0.2527 ( 2156 PWs) bands (ev): -2.4973 -2.4973 -1.1647 -1.1647 -1.0952 -1.0952 -0.8515 -0.8515 -0.8284 -0.8284 -0.7484 -0.7484 3.3834 3.3834 6.7642 6.7642 k = 0.0000 0.0000 0.2653 ( 2152 PWs) bands (ev): -2.4430 -2.4430 -1.1627 -1.1627 -1.0815 -1.0815 -0.8552 -0.8552 -0.8323 -0.8323 -0.7493 -0.7493 3.1979 3.1979 6.8199 6.8199 k = 0.0000 0.0000 0.2779 ( 2156 PWs) bands (ev): -2.3873 -2.3873 -1.1609 -1.1609 -1.0669 -1.0669 -0.8584 -0.8584 -0.8365 -0.8365 -0.7501 -0.7501 3.0152 3.0152 6.8772 6.8772 k = 0.0000 0.0000 0.2906 ( 2156 PWs) bands (ev): -2.3303 -2.3303 -1.1590 -1.1590 -1.0513 -1.0513 -0.8609 -0.8609 -0.8406 -0.8406 -0.7507 -0.7507 2.8353 2.8353 6.9359 6.9359 k = 0.0000 0.0000 0.3032 ( 2156 PWs) bands (ev): -2.2725 -2.2725 -1.1571 -1.1571 -1.0348 -1.0348 -0.8623 -0.8623 -0.8449 -0.8449 -0.7511 -0.7511 2.6584 2.6584 6.9956 6.9956 k = 0.0000 0.0000 0.3159 ( 2160 PWs) bands (ev): -2.2142 -2.2142 -1.1553 -1.1553 -1.0177 -1.0177 -0.8622 -0.8622 -0.8491 -0.8491 -0.7515 -0.7515 2.4845 2.4845 7.0561 7.0561 k = 0.0000 0.0000 0.3285 ( 2160 PWs) bands (ev): -2.1560 -2.1560 -1.1536 -1.1536 -1.0004 -1.0004 -0.8594 -0.8594 -0.8532 -0.8532 -0.7518 -0.7518 2.3138 2.3138 7.1171 7.1171 k = 0.0000 0.0000 0.3411 ( 2156 PWs) bands (ev): -2.0982 -2.0982 -1.1519 -1.1519 -0.9838 -0.9838 -0.8572 -0.8572 -0.8527 -0.8527 -0.7520 -0.7520 2.1464 2.1464 7.1783 7.1783 k = 0.0000 0.0000 0.3538 ( 2168 PWs) bands (ev): -2.0416 -2.0416 -1.1504 -1.1504 -0.9695 -0.9695 -0.8612 -0.8612 -0.8405 -0.8405 -0.7522 -0.7522 1.9825 1.9825 7.2392 7.2392 k = 0.0000 0.0000 0.3664 ( 2168 PWs) bands (ev): -1.9867 -1.9867 -1.1488 -1.1488 -0.9586 -0.9586 -0.8650 -0.8650 -0.8207 -0.8207 -0.7523 -0.7523 1.8222 1.8222 7.2995 7.2995 k = 0.0000 0.0000 0.3790 ( 2168 PWs) bands (ev): -1.9341 -1.9341 -1.1474 -1.1474 -0.9514 -0.9514 -0.8685 -0.8685 -0.7927 -0.7927 -0.7523 -0.7523 1.6656 1.6656 7.3586 7.3586 k = 0.0000 0.0000 0.3917 ( 2168 PWs) bands (ev): -1.8846 -1.8846 -1.1461 -1.1461 -0.9472 -0.9472 -0.8719 -0.8719 -0.7567 -0.7567 -0.7523 -0.7523 1.5131 1.5131 7.4160 7.4160 k = 0.0000 0.0000 0.4043 ( 2160 PWs) bands (ev): -1.8386 -1.8386 -1.1448 -1.1448 -0.9450 -0.9450 -0.8749 -0.8749 -0.7522 -0.7522 -0.7135 -0.7135 1.3650 1.3650 7.4711 7.4711 k = 0.0000 0.0000 0.4169 ( 2164 PWs) bands (ev): -1.7969 -1.7969 -1.1437 -1.1437 -0.9442 -0.9442 -0.8777 -0.8777 -0.7522 -0.7522 -0.6635 -0.6635 1.2216 1.2216 7.5233 7.5233 k = 0.0000 0.0000 0.4296 ( 2164 PWs) bands (ev): -1.7597 -1.7597 -1.1427 -1.1427 -0.9441 -0.9441 -0.8803 -0.8803 -0.7522 -0.7522 -0.6076 -0.6076 1.0835 1.0835 7.5719 7.5719 k = 0.0000 0.0000 0.4422 ( 2168 PWs) bands (ev): -1.7274 -1.7274 -1.1418 -1.1418 -0.9444 -0.9444 -0.8825 -0.8825 -0.7521 -0.7521 -0.5467 -0.5467 0.9516 0.9516 7.6160 7.6160 k = 0.0000 0.0000 0.4548 ( 2160 PWs) bands (ev): -1.7001 -1.7001 -1.1410 -1.1410 -0.9448 -0.9448 -0.8843 -0.8843 -0.7521 -0.7521 -0.4818 -0.4818 0.8270 0.8270 7.6551 7.6551 k = 0.0000 0.0000 0.4675 ( 2160 PWs) bands (ev): -1.6779 -1.6779 -1.1403 -1.1403 -0.9454 -0.9454 -0.8859 -0.8859 -0.7521 -0.7521 -0.4153 -0.4153 0.7119 0.7119 7.6883 7.6883 k = 0.0000 0.0000 0.4801 ( 2160 PWs) bands (ev): -1.6607 -1.6607 -1.1399 -1.1399 -0.9459 -0.9459 -0.8871 -0.8871 -0.7520 -0.7520 -0.3503 -0.3503 0.6093 0.6093 7.7149 7.7149 k = 0.0000 0.0000 0.4927 ( 2160 PWs) bands (ev): -1.6486 -1.6486 -1.1395 -1.1395 -0.9463 -0.9463 -0.8880 -0.8880 -0.7520 -0.7520 -0.2927 -0.2927 0.5250 0.5250 7.7345 7.7345 k = 0.0000 0.0000 0.5054 ( 2176 PWs) bands (ev): -1.6414 -1.6414 -1.1393 -1.1393 -0.9467 -0.9467 -0.8887 -0.8887 -0.7520 -0.7520 -0.2513 -0.2513 0.4673 0.4673 7.7464 7.7464 k = 0.0000 0.0000 0.5180 ( 2176 PWs) bands (ev): -1.6390 -1.6390 -1.1392 -1.1392 -0.9467 -0.9467 -0.8889 -0.8889 -0.7520 -0.7520 -0.2357 -0.2357 0.4464 0.4464 7.7504 7.7504 k = 0.0000 0.0000 0.5180 ( 2176 PWs) bands (ev): -1.6390 -1.6390 -1.1392 -1.1392 -0.9467 -0.9467 -0.8889 -0.8889 -0.7520 -0.7520 -0.2357 -0.2357 0.4464 0.4464 7.7504 7.7504 k = 0.0000 0.0125 0.5180 ( 2176 PWs) bands (ev): -1.6378 -1.6378 -1.1390 -1.1390 -0.9470 -0.9470 -0.8891 -0.8891 -0.7522 -0.7522 -0.2355 -0.2355 0.4483 0.4483 7.7402 7.7402 k = 0.0000 0.0250 0.5180 ( 2172 PWs) bands (ev): -1.6343 -1.6343 -1.1383 -1.1383 -0.9479 -0.9479 -0.8899 -0.8899 -0.7527 -0.7527 -0.2346 -0.2346 0.4538 0.4538 7.6985 7.6985 k = 0.0000 0.0375 0.5180 ( 2168 PWs) bands (ev): -1.6284 -1.6284 -1.1372 -1.1372 -0.9493 -0.9493 -0.8911 -0.8911 -0.7534 -0.7534 -0.2331 -0.2331 0.4629 0.4629 7.6169 7.6169 k = 0.0000 0.0500 0.5180 ( 2162 PWs) bands (ev): -1.6202 -1.6202 -1.1356 -1.1356 -0.9514 -0.9514 -0.8927 -0.8927 -0.7544 -0.7544 -0.2310 -0.2310 0.4756 0.4756 7.5037 7.5037 k = 0.0000 0.0625 0.5180 ( 2158 PWs) bands (ev): -1.6098 -1.6098 -1.1336 -1.1336 -0.9542 -0.9542 -0.8944 -0.8944 -0.7558 -0.7558 -0.2283 -0.2283 0.4918 0.4918 7.3678 7.3678 k = 0.0000 0.0750 0.5180 ( 2146 PWs) bands (ev): -1.5972 -1.5972 -1.1310 -1.1310 -0.9578 -0.9578 -0.8961 -0.8961 -0.7574 -0.7574 -0.2249 -0.2249 0.5113 0.5113 7.2155 7.2155 k = 0.0000 0.0875 0.5180 ( 2148 PWs) bands (ev): -1.5827 -1.5827 -1.1280 -1.1280 -0.9623 -0.9623 -0.8979 -0.8979 -0.7594 -0.7594 -0.2208 -0.2208 0.5342 0.5342 7.0513 7.0513 k = 0.0000 0.1000 0.5180 ( 2152 PWs) bands (ev): -1.5662 -1.5662 -1.1245 -1.1245 -0.9676 -0.9676 -0.8995 -0.8995 -0.7617 -0.7617 -0.2160 -0.2160 0.5601 0.5601 6.8788 6.8788 k = 0.0000 0.1125 0.5180 ( 2156 PWs) bands (ev): -1.5479 -1.5479 -1.1205 -1.1205 -0.9735 -0.9735 -0.9008 -0.9008 -0.7642 -0.7642 -0.2104 -0.2104 0.5891 0.5891 6.7003 6.7003 k = 0.0000 0.1250 0.5180 ( 2156 PWs) bands (ev): -1.5280 -1.5280 -1.1159 -1.1159 -0.9799 -0.9799 -0.9018 -0.9018 -0.7668 -0.7668 -0.2039 -0.2039 0.6210 0.6210 6.5179 6.5179 k = 0.0000 0.1375 0.5180 ( 2160 PWs) bands (ev): -1.5067 -1.5067 -1.1108 -1.1108 -0.9868 -0.9868 -0.9027 -0.9027 -0.7697 -0.7697 -0.1963 -0.1963 0.6557 0.6557 6.3330 6.3330 k = 0.0000 0.1500 0.5180 ( 2160 PWs) bands (ev): -1.4843 -1.4843 -1.1052 -1.1052 -0.9936 -0.9936 -0.9032 -0.9032 -0.7727 -0.7727 -0.1877 -0.1877 0.6929 0.6929 6.1467 6.1467 k = 0.0000 0.1625 0.5180 ( 2156 PWs) bands (ev): -1.4611 -1.4611 -1.0992 -1.0992 -1.0000 -1.0000 -0.9035 -0.9035 -0.7757 -0.7757 -0.1778 -0.1778 0.7327 0.7327 5.9597 5.9597 k = 0.0000 0.1750 0.5180 ( 2160 PWs) bands (ev): -1.4374 -1.4374 -1.0933 -1.0933 -1.0055 -1.0055 -0.9037 -0.9037 -0.7790 -0.7790 -0.1666 -0.1666 0.7747 0.7747 5.7728 5.7728 k = 0.0000 0.1875 0.5180 ( 2156 PWs) bands (ev): -1.4137 -1.4137 -1.0880 -1.0880 -1.0090 -1.0090 -0.9037 -0.9037 -0.7822 -0.7822 -0.1538 -0.1538 0.8190 0.8190 5.5865 5.5865 k = 0.0000 0.2000 0.5180 ( 2156 PWs) bands (ev): -1.3903 -1.3903 -1.0847 -1.0847 -1.0091 -1.0091 -0.9036 -0.9036 -0.7854 -0.7854 -0.1393 -0.1393 0.8653 0.8653 5.4013 5.4013 k = 0.0000 0.2125 0.5180 ( 2160 PWs) bands (ev): -1.3677 -1.3677 -1.0842 -1.0842 -1.0048 -1.0048 -0.9033 -0.9033 -0.7887 -0.7887 -0.1228 -0.1228 0.9136 0.9136 5.2174 5.2174 k = 0.0000 0.2250 0.5180 ( 2156 PWs) bands (ev): -1.3461 -1.3461 -1.0867 -1.0867 -0.9957 -0.9957 -0.9028 -0.9028 -0.7916 -0.7916 -0.1041 -0.1041 0.9636 0.9636 5.0352 5.0352 k = 0.0000 0.2375 0.5180 ( 2160 PWs) bands (ev): -1.3261 -1.3261 -1.0916 -1.0916 -0.9826 -0.9826 -0.9023 -0.9023 -0.7946 -0.7946 -0.0830 -0.0830 1.0152 1.0152 4.8550 4.8550 k = 0.0000 0.2500 0.5180 ( 2156 PWs) bands (ev): -1.3077 -1.3077 -1.0978 -1.0978 -0.9664 -0.9664 -0.9015 -0.9015 -0.7972 -0.7972 -0.0591 -0.0591 1.0682 1.0682 4.6770 4.6770 k = 0.0000 0.2625 0.5180 ( 2156 PWs) bands (ev): -1.2911 -1.2911 -1.1049 -1.1049 -0.9485 -0.9485 -0.9003 -0.9003 -0.7994 -0.7994 -0.0321 -0.0321 1.1225 1.1225 4.5013 4.5013 k = 0.0000 0.2750 0.5180 ( 2156 PWs) bands (ev): -1.2764 -1.2764 -1.1124 -1.1124 -0.9303 -0.9303 -0.8981 -0.8981 -0.8009 -0.8009 -0.0018 -0.0018 1.1779 1.1779 4.3282 4.3282 k = 0.0000 0.2875 0.5180 ( 2152 PWs) bands (ev): -1.2633 -1.2633 -1.1200 -1.1200 -0.9153 -0.9153 -0.8928 -0.8928 -0.8013 -0.8013 0.0322 0.0322 1.2341 1.2341 4.1579 4.1579 k = 0.0000 0.3000 0.5180 ( 2150 PWs) bands (ev): -1.2518 -1.2518 -1.1275 -1.1275 -0.9077 -0.9077 -0.8813 -0.8813 -0.7998 -0.7998 0.0702 0.0702 1.2910 1.2910 3.9906 3.9906 k = 0.0000 0.3125 0.5180 ( 2154 PWs) bands (ev): -1.2418 -1.2418 -1.1349 -1.1349 -0.9049 -0.9049 -0.8682 -0.8682 -0.7954 -0.7954 0.1122 0.1122 1.3482 1.3482 3.8264 3.8264 k = 0.0000 0.3250 0.5180 ( 2152 PWs) bands (ev): -1.2330 -1.2330 -1.1419 -1.1419 -0.9035 -0.9035 -0.8579 -0.8579 -0.7871 -0.7871 0.1584 0.1584 1.4054 1.4054 3.6655 3.6655 k = 0.0000 0.3375 0.5180 ( 2156 PWs) bands (ev): -1.2254 -1.2254 -1.1488 -1.1488 -0.9027 -0.9027 -0.8517 -0.8517 -0.7750 -0.7750 0.2088 0.2088 1.4624 1.4624 3.5083 3.5083 k = 0.0000 0.3500 0.5180 ( 2152 PWs) bands (ev): -1.2187 -1.2187 -1.1552 -1.1552 -0.9021 -0.9021 -0.8487 -0.8487 -0.7607 -0.7607 0.2634 0.2634 1.5187 1.5187 3.3550 3.3550 k = 0.0000 0.3625 0.5180 ( 2144 PWs) bands (ev): -1.2128 -1.2128 -1.1611 -1.1611 -0.9016 -0.9016 -0.8476 -0.8476 -0.7456 -0.7456 0.3219 0.3219 1.5739 1.5739 3.2059 3.2059 k = 0.0000 0.3750 0.5180 ( 2142 PWs) bands (ev): -1.2078 -1.2078 -1.1667 -1.1667 -0.9012 -0.9012 -0.8476 -0.8476 -0.7309 -0.7309 0.3839 0.3839 1.6275 1.6275 3.0615 3.0615 k = 0.0000 0.3875 0.5180 ( 2142 PWs) bands (ev): -1.2034 -1.2034 -1.1717 -1.1717 -0.9010 -0.9010 -0.8481 -0.8481 -0.7174 -0.7174 0.4489 0.4489 1.6790 1.6790 2.9222 2.9222 k = 0.0000 0.4000 0.5180 ( 2142 PWs) bands (ev): -1.1996 -1.1996 -1.1762 -1.1762 -0.9008 -0.9008 -0.8489 -0.8489 -0.7051 -0.7051 0.5162 0.5162 1.7278 1.7278 2.7888 2.7888 k = 0.0000 0.4125 0.5180 ( 2138 PWs) bands (ev): -1.1963 -1.1963 -1.1802 -1.1802 -0.9007 -0.9007 -0.8498 -0.8498 -0.6943 -0.6943 0.5848 0.5848 1.7732 1.7732 2.6622 2.6622 k = 0.0000 0.4250 0.5180 ( 2134 PWs) bands (ev): -1.1936 -1.1936 -1.1836 -1.1836 -0.9006 -0.9006 -0.8505 -0.8505 -0.6849 -0.6849 0.6534 0.6534 1.8146 1.8146 2.5436 2.5436 k = 0.0000 0.4375 0.5180 ( 2134 PWs) bands (ev): -1.1917 -1.1917 -1.1864 -1.1864 -0.9005 -0.9005 -0.8513 -0.8513 -0.6771 -0.6771 0.7202 0.7202 1.8511 1.8511 2.4347 2.4347 k = 0.0000 0.4500 0.5180 ( 2142 PWs) bands (ev): -1.1911 -1.1911 -1.1877 -1.1877 -0.9005 -0.9005 -0.8520 -0.8520 -0.6708 -0.6708 0.7827 0.7827 1.8821 1.8821 2.3379 2.3379 k = 0.0000 0.4625 0.5180 ( 2142 PWs) bands (ev): -1.1922 -1.1922 -1.1872 -1.1872 -0.9005 -0.9005 -0.8526 -0.8526 -0.6659 -0.6659 0.8380 0.8380 1.9070 1.9070 2.2562 2.2562 k = 0.0000 0.4750 0.5180 ( 2142 PWs) bands (ev): -1.1933 -1.1933 -1.1864 -1.1864 -0.9005 -0.9005 -0.8529 -0.8529 -0.6624 -0.6624 0.8821 0.8821 1.9250 1.9250 2.1934 2.1934 k = 0.0000 0.4875 0.5180 ( 2142 PWs) bands (ev): -1.1941 -1.1941 -1.1859 -1.1859 -0.9005 -0.9005 -0.8532 -0.8532 -0.6604 -0.6604 0.9109 0.9109 1.9359 1.9359 2.1536 2.1536 k = 0.0000 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1944 -1.1944 -1.1857 -1.1857 -0.9005 -0.9005 -0.8533 -0.8533 -0.6598 -0.6598 0.9209 0.9209 1.9395 1.9395 2.1400 2.1400 k = 0.0000 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1944 -1.1944 -1.1857 -1.1857 -0.9005 -0.9005 -0.8533 -0.8533 -0.6598 -0.6598 0.9209 0.9209 1.9395 1.9395 2.1400 2.1400 k = 0.0125 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1943 -1.1943 -1.1850 -1.1850 -0.9008 -0.9008 -0.8536 -0.8536 -0.6598 -0.6598 0.9218 0.9218 1.9411 1.9411 2.1416 2.1416 k = 0.0250 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1940 -1.1940 -1.1828 -1.1828 -0.9018 -0.9018 -0.8547 -0.8547 -0.6597 -0.6597 0.9243 0.9243 1.9459 1.9459 2.1464 2.1464 k = 0.0375 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1934 -1.1934 -1.1791 -1.1791 -0.9033 -0.9033 -0.8564 -0.8564 -0.6597 -0.6597 0.9287 0.9287 1.9540 1.9540 2.1544 2.1544 k = 0.0500 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1927 -1.1927 -1.1741 -1.1741 -0.9055 -0.9055 -0.8588 -0.8588 -0.6597 -0.6597 0.9348 0.9348 1.9652 1.9652 2.1656 2.1656 k = 0.0625 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1917 -1.1917 -1.1677 -1.1677 -0.9082 -0.9082 -0.8619 -0.8619 -0.6598 -0.6598 0.9426 0.9426 1.9795 1.9796 2.1799 2.1799 k = 0.0750 0.5000 0.5180 ( 2152 PWs) bands (ev): -1.1906 -1.1906 -1.1600 -1.1600 -0.9114 -0.9114 -0.8656 -0.8656 -0.6598 -0.6598 0.9524 0.9524 1.9970 1.9970 2.1973 2.1973 k = 0.0875 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1893 -1.1893 -1.1511 -1.1511 -0.9150 -0.9150 -0.8698 -0.8698 -0.6598 -0.6598 0.9640 0.9640 2.0175 2.0175 2.2177 2.2177 k = 0.1000 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1878 -1.1878 -1.1410 -1.1410 -0.9188 -0.9188 -0.8745 -0.8745 -0.6599 -0.6599 0.9775 0.9775 2.0409 2.0409 2.2411 2.2411 k = 0.1125 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1862 -1.1862 -1.1301 -1.1301 -0.9228 -0.9228 -0.8798 -0.8798 -0.6599 -0.6599 0.9930 0.9930 2.0673 2.0673 2.2674 2.2674 k = 0.1250 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1844 -1.1844 -1.1186 -1.1186 -0.9269 -0.9269 -0.8855 -0.8855 -0.6599 -0.6599 1.0105 1.0105 2.0964 2.0964 2.2966 2.2966 k = 0.1375 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1826 -1.1826 -1.1066 -1.1066 -0.9308 -0.9308 -0.8915 -0.8915 -0.6599 -0.6599 1.0302 1.0302 2.1282 2.1282 2.3284 2.3284 k = 0.1500 0.5000 0.5180 ( 2140 PWs) bands (ev): -1.1805 -1.1805 -1.0945 -1.0945 -0.9342 -0.9342 -0.8977 -0.8977 -0.6598 -0.6598 1.0521 1.0521 2.1627 2.1627 2.3629 2.3629 k = 0.1625 0.5000 0.5180 ( 2140 PWs) bands (ev): -1.1784 -1.1784 -1.0829 -1.0829 -0.9368 -0.9368 -0.9040 -0.9040 -0.6598 -0.6598 1.0763 1.0763 2.1996 2.1996 2.4000 2.4000 k = 0.1750 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1762 -1.1762 -1.0724 -1.0724 -0.9384 -0.9384 -0.9102 -0.9102 -0.6598 -0.6598 1.1029 1.1029 2.2389 2.2389 2.4394 2.4394 k = 0.1875 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1740 -1.1740 -1.0635 -1.0635 -0.9389 -0.9389 -0.9153 -0.9153 -0.6597 -0.6597 1.1320 1.1320 2.2805 2.2805 2.4812 2.4812 k = 0.2000 0.5000 0.5180 ( 2156 PWs) bands (ev): -1.1716 -1.1716 -1.0571 -1.0571 -0.9396 -0.9396 -0.9178 -0.9178 -0.6596 -0.6596 1.1636 1.1636 2.3241 2.3241 2.5251 2.5251 k = 0.2125 0.5000 0.5180 ( 2152 PWs) bands (ev): -1.1692 -1.1692 -1.0533 -1.0533 -0.9427 -0.9427 -0.9148 -0.9148 -0.6595 -0.6595 1.1979 1.1979 2.3698 2.3698 2.5711 2.5711 k = 0.2250 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1668 -1.1668 -1.0521 -1.0521 -0.9480 -0.9480 -0.9067 -0.9067 -0.6594 -0.6594 1.2350 1.2350 2.4172 2.4172 2.6190 2.6190 k = 0.2375 0.5000 0.5180 ( 2140 PWs) bands (ev): -1.1643 -1.1643 -1.0531 -1.0531 -0.9544 -0.9544 -0.8950 -0.8950 -0.6592 -0.6592 1.2750 1.2750 2.4663 2.4663 2.6685 2.6685 k = 0.2500 0.5000 0.5180 ( 2132 PWs) bands (ev): -1.1620 -1.1620 -1.0558 -1.0558 -0.9612 -0.9612 -0.8812 -0.8812 -0.6589 -0.6589 1.3178 1.3178 2.5168 2.5168 2.7197 2.7197 k = 0.2625 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1597 -1.1597 -1.0598 -1.0598 -0.9683 -0.9683 -0.8660 -0.8660 -0.6589 -0.6589 1.3637 1.3637 2.5686 2.5686 2.7721 2.7721 k = 0.2750 0.5000 0.5180 ( 2144 PWs) bands (ev): -1.1575 -1.1575 -1.0646 -1.0646 -0.9752 -0.9752 -0.8500 -0.8500 -0.6587 -0.6587 1.4127 1.4127 2.6214 2.6214 2.8257 2.8257 k = 0.2875 0.5000 0.5180 ( 2152 PWs) bands (ev): -1.1555 -1.1555 -1.0698 -1.0698 -0.9821 -0.9821 -0.8336 -0.8336 -0.6585 -0.6585 1.4649 1.4649 2.6750 2.6750 2.8802 2.8802 k = 0.3000 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1535 -1.1535 -1.0753 -1.0753 -0.9886 -0.9886 -0.8171 -0.8171 -0.6583 -0.6583 1.5202 1.5202 2.7292 2.7292 2.9354 2.9354 k = 0.3125 0.5000 0.5180 ( 2156 PWs) bands (ev): -1.1517 -1.1517 -1.0809 -1.0809 -0.9949 -0.9949 -0.8010 -0.8010 -0.6581 -0.6581 1.5786 1.5786 2.7835 2.7835 2.9909 2.9909 k = 0.3250 0.5000 0.5180 ( 2160 PWs) bands (ev): -1.1501 -1.1501 -1.0864 -1.0864 -1.0009 -1.0009 -0.7853 -0.7853 -0.6579 -0.6579 1.6402 1.6402 2.8378 2.8378 3.0464 3.0464 k = 0.3375 0.5000 0.5180 ( 2160 PWs) bands (ev): -1.1486 -1.1486 -1.0917 -1.0917 -1.0064 -1.0064 -0.7701 -0.7701 -0.6576 -0.6576 1.7050 1.7050 2.8917 2.8917 3.1016 3.1016 k = 0.3500 0.5000 0.5180 ( 2160 PWs) bands (ev): -1.1473 -1.1473 -1.0968 -1.0968 -1.0116 -1.0116 -0.7558 -0.7558 -0.6574 -0.6574 1.7727 1.7727 2.9448 2.9448 3.1560 3.1560 k = 0.3625 0.5000 0.5180 ( 2164 PWs) bands (ev): -1.1462 -1.1462 -1.1016 -1.1016 -1.0163 -1.0163 -0.7423 -0.7423 -0.6572 -0.6572 1.8432 1.8432 2.9965 2.9965 3.2093 3.2093 k = 0.3750 0.5000 0.5180 ( 2168 PWs) bands (ev): -1.1454 -1.1454 -1.1061 -1.1061 -1.0207 -1.0207 -0.7298 -0.7298 -0.6569 -0.6569 1.9163 1.9163 3.0466 3.0466 3.2610 3.2610 k = 0.3875 0.5000 0.5180 ( 2168 PWs) bands (ev): -1.1448 -1.1448 -1.1101 -1.1101 -1.0246 -1.0246 -0.7183 -0.7183 -0.6566 -0.6566 1.9917 1.9917 3.0944 3.0944 3.3104 3.3104 k = 0.4000 0.5000 0.5180 ( 2172 PWs) bands (ev): -1.1445 -1.1445 -1.1137 -1.1137 -1.0281 -1.0281 -0.7079 -0.7079 -0.6562 -0.6562 2.0688 2.0688 3.1394 3.1394 3.3571 3.3571 k = 0.4125 0.5000 0.5180 ( 2176 PWs) bands (ev): -1.1444 -1.1444 -1.1169 -1.1169 -1.0311 -1.0311 -0.6988 -0.6988 -0.6558 -0.6558 2.1470 2.1470 3.1810 3.1810 3.4003 3.4003 k = 0.4250 0.5000 0.5180 ( 2180 PWs) bands (ev): -1.1445 -1.1445 -1.1195 -1.1195 -1.0338 -1.0338 -0.6910 -0.6910 -0.6553 -0.6553 2.2251 2.2251 3.2187 3.2187 3.4395 3.4395 k = 0.4375 0.5000 0.5180 ( 2184 PWs) bands (ev): -1.1448 -1.1448 -1.1216 -1.1216 -1.0359 -1.0359 -0.6844 -0.6844 -0.6546 -0.6546 2.3016 2.3016 3.2517 3.2517 3.4739 3.4739 k = 0.4500 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1452 -1.1452 -1.1233 -1.1233 -1.0377 -1.0377 -0.6793 -0.6793 -0.6539 -0.6539 2.3742 2.3742 3.2795 3.2795 3.5028 3.5028 k = 0.4625 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1456 -1.1456 -1.1244 -1.1244 -1.0391 -1.0391 -0.6756 -0.6756 -0.6532 -0.6532 2.4395 2.4395 3.3015 3.3015 3.5252 3.5252 k = 0.4750 0.5000 0.5180 ( 2196 PWs) bands (ev): -1.1459 -1.1459 -1.1253 -1.1253 -1.0400 -1.0400 -0.6731 -0.6731 -0.6524 -0.6524 2.4929 2.4929 3.3172 3.3172 3.5393 3.5393 k = 0.4875 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1461 -1.1461 -1.1257 -1.1257 -1.0405 -1.0405 -0.6716 -0.6716 -0.6519 -0.6519 2.5286 2.5286 3.3264 3.3264 3.5413 3.5413 k = 0.5000 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1462 -1.1462 -1.1259 -1.1259 -1.0407 -1.0407 -0.6711 -0.6711 -0.6517 -0.6517 2.5413 2.5413 3.3295 3.3295 3.5371 3.5371 k = 0.5000 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1462 -1.1462 -1.1259 -1.1259 -1.0407 -1.0407 -0.6711 -0.6711 -0.6517 -0.6517 2.5413 2.5413 3.3295 3.3295 3.5371 3.5371 k = 0.4911 0.4911 0.5180 ( 2192 PWs) bands (ev): -1.1461 -1.1461 -1.1257 -1.1257 -1.0405 -1.0405 -0.6716 -0.6716 -0.6519 -0.6519 2.5283 2.5283 3.3264 3.3264 3.5430 3.5430 k = 0.4821 0.4821 0.5180 ( 2192 PWs) bands (ev): -1.1458 -1.1458 -1.1252 -1.1252 -1.0400 -1.0400 -0.6730 -0.6730 -0.6525 -0.6525 2.4911 2.4911 3.3170 3.3170 3.5562 3.5562 k = 0.4732 0.4732 0.5180 ( 2196 PWs) bands (ev): -1.1455 -1.1455 -1.1245 -1.1245 -1.0391 -1.0391 -0.6753 -0.6753 -0.6535 -0.6535 2.4339 2.4339 3.3009 3.3009 3.5709 3.5710 k = 0.4643 0.4643 0.5180 ( 2192 PWs) bands (ev): -1.1450 -1.1450 -1.1234 -1.1234 -1.0377 -1.0377 -0.6786 -0.6786 -0.6549 -0.6549 2.3614 2.3614 3.2781 3.2781 3.5874 3.5874 k = 0.4554 0.4554 0.5180 ( 2184 PWs) bands (ev): -1.1442 -1.1442 -1.1220 -1.1220 -1.0359 -1.0359 -0.6827 -0.6827 -0.6567 -0.6567 2.2780 2.2780 3.2487 3.2487 3.6068 3.6068 k = 0.4464 0.4464 0.5180 ( 2180 PWs) bands (ev): -1.1434 -1.1434 -1.1203 -1.1203 -1.0338 -1.0338 -0.6877 -0.6877 -0.6590 -0.6590 2.1868 2.1868 3.2129 3.2129 3.6298 3.6298 k = 0.4375 0.4375 0.5180 ( 2184 PWs) bands (ev): -1.1425 -1.1425 -1.1184 -1.1184 -1.0313 -1.0313 -0.6936 -0.6936 -0.6617 -0.6617 2.0903 2.0903 3.1712 3.1712 3.6565 3.6565 k = 0.4286 0.4286 0.5180 ( 2186 PWs) bands (ev): -1.1415 -1.1415 -1.1162 -1.1162 -1.0285 -1.0285 -0.7003 -0.7003 -0.6649 -0.6649 1.9904 1.9904 3.1238 3.1238 3.6871 3.6871 k = 0.4196 0.4196 0.5180 ( 2178 PWs) bands (ev): -1.1403 -1.1403 -1.1137 -1.1137 -1.0252 -1.0252 -0.7076 -0.7076 -0.6685 -0.6685 1.8882 1.8882 3.0711 3.0711 3.7215 3.7215 k = 0.4107 0.4107 0.5180 ( 2174 PWs) bands (ev): -1.1390 -1.1390 -1.1109 -1.1109 -1.0215 -1.0215 -0.7156 -0.7156 -0.6727 -0.6727 1.7848 1.7848 3.0138 3.0138 3.7598 3.7598 k = 0.4018 0.4018 0.5180 ( 2174 PWs) bands (ev): -1.1377 -1.1377 -1.1080 -1.1080 -1.0175 -1.0175 -0.7242 -0.7242 -0.6775 -0.6775 1.6810 1.6810 2.9521 2.9521 3.8018 3.8018 k = 0.3929 0.3929 0.5180 ( 2170 PWs) bands (ev): -1.1362 -1.1362 -1.1048 -1.1048 -1.0131 -1.0131 -0.7334 -0.7334 -0.6828 -0.6828 1.5775 1.5775 2.8866 2.8866 3.8476 3.8476 k = 0.3839 0.3839 0.5180 ( 2166 PWs) bands (ev): -1.1347 -1.1347 -1.1015 -1.1015 -1.0084 -1.0084 -0.7431 -0.7431 -0.6888 -0.6888 1.4747 1.4747 2.8179 2.8179 3.8969 3.8969 k = 0.3750 0.3750 0.5180 ( 2162 PWs) bands (ev): -1.1331 -1.1331 -1.0980 -1.0980 -1.0034 -1.0034 -0.7532 -0.7532 -0.6954 -0.6954 1.3731 1.3731 2.7462 2.7462 3.9499 3.9499 k = 0.3661 0.3661 0.5180 ( 2158 PWs) bands (ev): -1.1314 -1.1314 -1.0944 -1.0944 -0.9981 -0.9981 -0.7637 -0.7637 -0.7027 -0.7027 1.2732 1.2732 2.6722 2.6722 4.0063 4.0063 k = 0.3571 0.3571 0.5180 ( 2154 PWs) bands (ev): -1.1297 -1.1297 -1.0906 -1.0906 -0.9927 -0.9927 -0.7744 -0.7744 -0.7108 -0.7108 1.1751 1.1751 2.5963 2.5963 4.0662 4.0662 k = 0.3482 0.3482 0.5180 ( 2150 PWs) bands (ev): -1.1277 -1.1277 -1.0868 -1.0868 -0.9871 -0.9871 -0.7853 -0.7853 -0.7197 -0.7197 1.0793 1.0793 2.5188 2.5188 4.1295 4.1295 k = 0.3393 0.3393 0.5180 ( 2150 PWs) bands (ev): -1.1258 -1.1258 -1.0829 -1.0829 -0.9814 -0.9814 -0.7965 -0.7965 -0.7295 -0.7295 0.9861 0.9861 2.4402 2.4402 4.1960 4.1960 k = 0.3304 0.3304 0.5180 ( 2150 PWs) bands (ev): -1.1237 -1.1237 -1.0791 -1.0791 -0.9756 -0.9756 -0.8077 -0.8077 -0.7401 -0.7401 0.8956 0.8956 2.3607 2.3607 4.2657 4.2657 k = 0.3214 0.3214 0.5180 ( 2146 PWs) bands (ev): -1.1215 -1.1215 -1.0752 -1.0752 -0.9700 -0.9700 -0.8190 -0.8190 -0.7515 -0.7515 0.8083 0.8083 2.2808 2.2808 4.3386 4.3386 k = 0.3125 0.3125 0.5180 ( 2148 PWs) bands (ev): -1.1192 -1.1192 -1.0715 -1.0715 -0.9646 -0.9646 -0.8304 -0.8304 -0.7638 -0.7638 0.7242 0.7242 2.2007 2.2007 4.4145 4.4145 k = 0.3036 0.3036 0.5180 ( 2152 PWs) bands (ev): -1.1169 -1.1169 -1.0679 -1.0679 -0.9595 -0.9595 -0.8418 -0.8418 -0.7767 -0.7767 0.6436 0.6436 2.1207 2.1207 4.4934 4.4934 k = 0.2946 0.2946 0.5180 ( 2152 PWs) bands (ev): -1.1144 -1.1144 -1.0646 -1.0646 -0.9550 -0.9550 -0.8534 -0.8534 -0.7898 -0.7898 0.5668 0.5668 2.0410 2.0410 4.5753 4.5753 k = 0.2857 0.2857 0.5180 ( 2156 PWs) bands (ev): -1.1119 -1.1119 -1.0617 -1.0617 -0.9512 -0.9512 -0.8655 -0.8655 -0.8026 -0.8026 0.4938 0.4938 1.9619 1.9619 4.6599 4.6599 k = 0.2768 0.2768 0.5180 ( 2146 PWs) bands (ev): -1.1092 -1.1092 -1.0592 -1.0592 -0.9483 -0.9483 -0.8786 -0.8786 -0.8143 -0.8143 0.4250 0.4250 1.8835 1.8835 4.7474 4.7474 k = 0.2679 0.2679 0.5180 ( 2146 PWs) bands (ev): -1.1067 -1.1067 -1.0575 -1.0575 -0.9468 -0.9468 -0.8930 -0.8930 -0.8241 -0.8241 0.3603 0.3603 1.8060 1.8060 4.8375 4.8375 k = 0.2589 0.2589 0.5180 ( 2146 PWs) bands (ev): -1.1043 -1.1043 -1.0566 -1.0566 -0.9467 -0.9467 -0.9090 -0.9090 -0.8310 -0.8310 0.2999 0.2999 1.7295 1.7295 4.9303 4.9303 k = 0.2500 0.2500 0.5180 ( 2150 PWs) bands (ev): -1.1026 -1.1026 -1.0570 -1.0570 -0.9488 -0.9488 -0.9255 -0.9255 -0.8352 -0.8352 0.2439 0.2439 1.6543 1.6543 5.0255 5.0255 k = 0.2411 0.2411 0.5180 ( 2146 PWs) bands (ev): -1.1019 -1.1019 -1.0587 -1.0587 -0.9561 -0.9561 -0.9381 -0.9381 -0.8366 -0.8366 0.1921 0.1921 1.5805 1.5805 5.1233 5.1233 k = 0.2321 0.2321 0.5180 ( 2150 PWs) bands (ev): -1.1039 -1.1039 -1.0617 -1.0617 -0.9704 -0.9704 -0.9434 -0.9434 -0.8360 -0.8360 0.1446 0.1446 1.5081 1.5081 5.2234 5.2234 k = 0.2232 0.2232 0.5180 ( 2142 PWs) bands (ev): -1.1104 -1.1104 -1.0648 -1.0648 -0.9854 -0.9854 -0.9456 -0.9456 -0.8337 -0.8337 0.1013 0.1013 1.4372 1.4372 5.3259 5.3259 k = 0.2143 0.2143 0.5180 ( 2142 PWs) bands (ev): -1.1238 -1.1238 -1.0666 -1.0666 -0.9981 -0.9981 -0.9466 -0.9466 -0.8304 -0.8304 0.0619 0.0619 1.3681 1.3681 5.4305 5.4305 k = 0.2054 0.2054 0.5180 ( 2142 PWs) bands (ev): -1.1441 -1.1441 -1.0672 -1.0672 -1.0076 -1.0076 -0.9467 -0.9467 -0.8263 -0.8263 0.0263 0.0263 1.3008 1.3008 5.5372 5.5372 k = 0.1964 0.1964 0.5180 ( 2146 PWs) bands (ev): -1.1695 -1.1695 -1.0674 -1.0674 -1.0141 -1.0141 -0.9461 -0.9461 -0.8218 -0.8218 -0.0058 -0.0058 1.2353 1.2353 5.6459 5.6459 k = 0.1875 0.1875 0.5180 ( 2146 PWs) bands (ev): -1.1982 -1.1982 -1.0682 -1.0682 -1.0178 -1.0178 -0.9446 -0.9446 -0.8170 -0.8170 -0.0346 -0.0346 1.1718 1.1718 5.7565 5.7565 k = 0.1786 0.1786 0.5180 ( 2148 PWs) bands (ev): -1.2289 -1.2289 -1.0701 -1.0701 -1.0190 -1.0190 -0.9427 -0.9427 -0.8120 -0.8120 -0.0604 -0.0604 1.1103 1.1103 5.8689 5.8689 k = 0.1696 0.1696 0.5180 ( 2148 PWs) bands (ev): -1.2608 -1.2608 -1.0733 -1.0733 -1.0180 -1.0180 -0.9403 -0.9403 -0.8070 -0.8070 -0.0834 -0.0834 1.0510 1.0510 5.9828 5.9828 k = 0.1607 0.1607 0.5180 ( 2148 PWs) bands (ev): -1.2930 -1.2930 -1.0775 -1.0775 -1.0153 -1.0153 -0.9375 -0.9375 -0.8020 -0.8020 -0.1040 -0.1040 0.9939 0.9939 6.0981 6.0981 k = 0.1518 0.1518 0.5180 ( 2156 PWs) bands (ev): -1.3252 -1.3252 -1.0825 -1.0825 -1.0115 -1.0115 -0.9345 -0.9345 -0.7971 -0.7971 -0.1223 -0.1223 0.9391 0.9391 6.2146 6.2146 k = 0.1429 0.1429 0.5180 ( 2156 PWs) bands (ev): -1.3569 -1.3569 -1.0878 -1.0878 -1.0068 -1.0068 -0.9312 -0.9312 -0.7923 -0.7923 -0.1385 -0.1385 0.8866 0.8866 6.3321 6.3321 k = 0.1339 0.1339 0.5180 ( 2156 PWs) bands (ev): -1.3878 -1.3878 -1.0931 -1.0931 -1.0016 -1.0016 -0.9279 -0.9279 -0.7877 -0.7877 -0.1529 -0.1529 0.8366 0.8366 6.4503 6.4503 k = 0.1250 0.1250 0.5180 ( 2148 PWs) bands (ev): -1.4176 -1.4176 -1.0983 -1.0983 -0.9961 -0.9961 -0.9244 -0.9244 -0.7833 -0.7833 -0.1656 -0.1656 0.7892 0.7892 6.5689 6.5689 k = 0.1161 0.1161 0.5180 ( 2158 PWs) bands (ev): -1.4462 -1.4462 -1.1035 -1.1035 -0.9905 -0.9905 -0.9210 -0.9210 -0.7793 -0.7793 -0.1769 -0.1769 0.7444 0.7444 6.6873 6.6873 k = 0.1071 0.1071 0.5180 ( 2162 PWs) bands (ev): -1.4732 -1.4732 -1.1085 -1.1085 -0.9849 -0.9849 -0.9175 -0.9175 -0.7754 -0.7754 -0.1869 -0.1869 0.7023 0.7023 6.8052 6.8052 k = 0.0982 0.0982 0.5180 ( 2162 PWs) bands (ev): -1.4985 -1.4985 -1.1130 -1.1130 -0.9794 -0.9794 -0.9140 -0.9140 -0.7718 -0.7718 -0.1956 -0.1956 0.6631 0.6631 6.9219 6.9219 k = 0.0893 0.0893 0.5180 ( 2158 PWs) bands (ev): -1.5221 -1.5221 -1.1174 -1.1174 -0.9741 -0.9741 -0.9105 -0.9105 -0.7684 -0.7684 -0.2033 -0.2033 0.6268 0.6268 7.0366 7.0366 k = 0.0804 0.0804 0.5180 ( 2158 PWs) bands (ev): -1.5437 -1.5437 -1.1215 -1.1215 -0.9692 -0.9692 -0.9071 -0.9071 -0.7652 -0.7652 -0.2099 -0.2099 0.5935 0.5935 7.1483 7.1483 k = 0.0714 0.0714 0.5180 ( 2164 PWs) bands (ev): -1.5633 -1.5633 -1.1251 -1.1251 -0.9647 -0.9647 -0.9039 -0.9039 -0.7625 -0.7625 -0.2157 -0.2157 0.5634 0.5634 7.2558 7.2558 k = 0.0625 0.0625 0.5180 ( 2164 PWs) bands (ev): -1.5807 -1.5807 -1.1284 -1.1284 -0.9606 -0.9606 -0.9008 -0.9008 -0.7600 -0.7600 -0.2206 -0.2206 0.5365 0.5365 7.3577 7.3577 k = 0.0536 0.0536 0.5180 ( 2164 PWs) bands (ev): -1.5960 -1.5960 -1.1312 -1.1312 -0.9569 -0.9569 -0.8979 -0.8979 -0.7579 -0.7579 -0.2247 -0.2247 0.5129 0.5129 7.4522 7.4522 k = 0.0446 0.0446 0.5180 ( 2160 PWs) bands (ev): -1.6090 -1.6090 -1.1335 -1.1335 -0.9538 -0.9538 -0.8953 -0.8953 -0.7561 -0.7561 -0.2282 -0.2282 0.4928 0.4928 7.5372 7.5372 k = 0.0357 0.0357 0.5180 ( 2160 PWs) bands (ev): -1.6197 -1.6197 -1.1355 -1.1355 -0.9512 -0.9512 -0.8931 -0.8931 -0.7546 -0.7546 -0.2309 -0.2309 0.4762 0.4762 7.6105 7.6105 k = 0.0268 0.0268 0.5180 ( 2160 PWs) bands (ev): -1.6281 -1.6281 -1.1371 -1.1371 -0.9492 -0.9492 -0.8912 -0.8912 -0.7534 -0.7534 -0.2330 -0.2330 0.4632 0.4632 7.6701 7.6701 k = 0.0179 0.0179 0.5180 ( 2172 PWs) bands (ev): -1.6342 -1.6342 -1.1383 -1.1383 -0.9479 -0.9479 -0.8900 -0.8900 -0.7526 -0.7526 -0.2346 -0.2346 0.4539 0.4539 7.7142 7.7142 k = 0.0089 0.0089 0.5180 ( 2176 PWs) bands (ev): -1.6378 -1.6378 -1.1390 -1.1390 -0.9470 -0.9470 -0.8891 -0.8891 -0.7522 -0.7522 -0.2355 -0.2355 0.4483 0.4483 7.7412 7.7412 k = 0.0000 0.0000 0.5180 ( 2176 PWs) bands (ev): -1.6390 -1.6390 -1.1392 -1.1392 -0.9467 -0.9467 -0.8889 -0.8889 -0.7520 -0.7520 -0.2357 -0.2357 0.4464 0.4464 7.7504 7.7504 k = 0.0000 0.5000-0.0000 ( 2144 PWs) bands (ev): -1.7937 -1.7937 -1.1709 -1.1709 -0.9210 -0.9210 -0.8609 -0.8609 -0.7435 -0.7435 -0.3826 -0.3826 0.4093 0.4093 7.5714 7.5714 k = 0.0000 0.5000 0.0126 ( 2144 PWs) bands (ev): -1.7923 -1.7923 -1.1706 -1.1706 -0.9212 -0.9212 -0.8613 -0.8613 -0.7437 -0.7437 -0.3824 -0.3824 0.4113 0.4113 7.5729 7.5729 k = 0.0000 0.5000 0.0253 ( 2148 PWs) bands (ev): -1.7882 -1.7882 -1.1700 -1.1700 -0.9219 -0.9219 -0.8626 -0.8626 -0.7445 -0.7445 -0.3818 -0.3818 0.4173 0.4173 7.5775 7.5775 k = 0.0000 0.5000 0.0379 ( 2144 PWs) bands (ev): -1.7813 -1.7813 -1.1689 -1.1689 -0.9230 -0.9230 -0.8645 -0.8645 -0.7455 -0.7455 -0.3808 -0.3808 0.4272 0.4272 7.5849 7.5849 k = 0.0000 0.5000 0.0505 ( 2154 PWs) bands (ev): -1.7717 -1.7717 -1.1674 -1.1674 -0.9249 -0.9249 -0.8672 -0.8672 -0.7471 -0.7471 -0.3794 -0.3794 0.4410 0.4410 7.5949 7.5949 k = 0.0000 0.5000 0.0632 ( 2148 PWs) bands (ev): -1.7594 -1.7594 -1.1654 -1.1654 -0.9274 -0.9274 -0.8700 -0.8700 -0.7489 -0.7489 -0.3775 -0.3775 0.4586 0.4586 7.6053 7.6053 k = 0.0000 0.5000 0.0758 ( 2148 PWs) bands (ev): -1.7445 -1.7445 -1.1629 -1.1629 -0.9308 -0.9308 -0.8731 -0.8731 -0.7511 -0.7511 -0.3751 -0.3751 0.4798 0.4798 7.5841 7.5841 k = 0.0000 0.5000 0.0884 ( 2148 PWs) bands (ev): -1.7270 -1.7270 -1.1600 -1.1600 -0.9351 -0.9351 -0.8760 -0.8760 -0.7537 -0.7537 -0.3723 -0.3723 0.5045 0.5045 7.4320 7.4320 k = 0.0000 0.5000 0.1011 ( 2156 PWs) bands (ev): -1.7071 -1.7071 -1.1566 -1.1566 -0.9406 -0.9406 -0.8787 -0.8787 -0.7568 -0.7568 -0.3689 -0.3689 0.5326 0.5326 7.2506 7.2506 k = 0.0000 0.5000 0.1137 ( 2156 PWs) bands (ev): -1.6849 -1.6849 -1.1526 -1.1526 -0.9471 -0.9471 -0.8808 -0.8808 -0.7600 -0.7600 -0.3648 -0.3648 0.5639 0.5639 7.0613 7.0613 k = 0.0000 0.5000 0.1263 ( 2144 PWs) bands (ev): -1.6605 -1.6605 -1.1479 -1.1479 -0.9545 -0.9545 -0.8825 -0.8825 -0.7633 -0.7633 -0.3601 -0.3601 0.5984 0.5984 6.8676 6.8676 k = 0.0000 0.5000 0.1390 ( 2144 PWs) bands (ev): -1.6341 -1.6341 -1.1427 -1.1427 -0.9627 -0.9627 -0.8837 -0.8837 -0.7669 -0.7669 -0.3546 -0.3546 0.6357 0.6357 6.6711 6.6711 k = 0.0000 0.5000 0.1516 ( 2132 PWs) bands (ev): -1.6059 -1.6059 -1.1367 -1.1367 -0.9714 -0.9714 -0.8846 -0.8846 -0.7706 -0.7706 -0.3483 -0.3483 0.6759 0.6759 6.4731 6.4731 k = 0.0000 0.5000 0.1642 ( 2136 PWs) bands (ev): -1.5762 -1.5762 -1.1302 -1.1302 -0.9805 -0.9805 -0.8852 -0.8852 -0.7747 -0.7747 -0.3411 -0.3411 0.7188 0.7188 6.2744 6.2744 k = 0.0000 0.5000 0.1769 ( 2136 PWs) bands (ev): -1.5454 -1.5454 -1.1229 -1.1229 -0.9896 -0.9896 -0.8855 -0.8855 -0.7788 -0.7788 -0.3329 -0.3329 0.7641 0.7641 6.0758 6.0758 k = 0.0000 0.5000 0.1895 ( 2140 PWs) bands (ev): -1.5138 -1.5138 -1.1150 -1.1150 -0.9983 -0.9983 -0.8857 -0.8857 -0.7830 -0.7830 -0.3233 -0.3233 0.8119 0.8119 5.8776 5.8776 k = 0.0000 0.5000 0.2021 ( 2138 PWs) bands (ev): -1.4819 -1.4819 -1.1067 -1.1067 -1.0059 -1.0059 -0.8856 -0.8856 -0.7872 -0.7872 -0.3124 -0.3124 0.8619 0.8619 5.6805 5.6805 k = 0.0000 0.5000 0.2148 ( 2142 PWs) bands (ev): -1.4502 -1.4502 -1.0986 -1.0986 -1.0115 -1.0115 -0.8855 -0.8855 -0.7915 -0.7915 -0.2999 -0.2999 0.9140 0.9140 5.4847 5.4847 k = 0.0000 0.5000 0.2274 ( 2146 PWs) bands (ev): -1.4194 -1.4194 -1.0922 -1.0922 -1.0135 -1.0135 -0.8852 -0.8852 -0.7957 -0.7957 -0.2854 -0.2854 0.9681 0.9681 5.2904 5.2904 k = 0.0000 0.5000 0.2400 ( 2146 PWs) bands (ev): -1.3901 -1.3901 -1.0891 -1.0891 -1.0098 -1.0098 -0.8849 -0.8849 -0.7997 -0.7997 -0.2686 -0.2686 1.0241 1.0241 5.0981 5.0981 k = 0.0000 0.5000 0.2527 ( 2134 PWs) bands (ev): -1.3626 -1.3626 -1.0900 -1.0900 -0.9994 -0.9994 -0.8844 -0.8844 -0.8033 -0.8033 -0.2492 -0.2492 1.0818 1.0818 4.9077 4.9077 k = 0.0000 0.5000 0.2653 ( 2126 PWs) bands (ev): -1.3376 -1.3376 -1.0943 -1.0943 -0.9834 -0.9834 -0.8839 -0.8839 -0.8066 -0.8066 -0.2267 -0.2267 1.1411 1.1411 4.7196 4.7196 k = 0.0000 0.5000 0.2779 ( 2128 PWs) bands (ev): -1.3154 -1.3154 -1.1008 -1.1008 -0.9635 -0.9635 -0.8832 -0.8832 -0.8095 -0.8095 -0.2008 -0.2008 1.2017 1.2017 4.5340 4.5340 k = 0.0000 0.5000 0.2906 ( 2128 PWs) bands (ev): -1.2958 -1.2958 -1.1081 -1.1081 -0.9418 -0.9418 -0.8822 -0.8822 -0.8116 -0.8116 -0.1708 -0.1708 1.2636 1.2636 4.3509 4.3509 k = 0.0000 0.5000 0.3032 ( 2128 PWs) bands (ev): -1.2788 -1.2788 -1.1159 -1.1159 -0.9206 -0.9206 -0.8803 -0.8803 -0.8122 -0.8122 -0.1364 -0.1364 1.3265 1.3265 4.1705 4.1705 k = 0.0000 0.5000 0.3159 ( 2128 PWs) bands (ev): -1.2642 -1.2642 -1.1238 -1.1238 -0.9038 -0.9038 -0.8756 -0.8756 -0.8104 -0.8104 -0.0969 -0.0969 1.3901 1.3901 3.9929 3.9929 k = 0.0000 0.5000 0.3285 ( 2130 PWs) bands (ev): -1.2517 -1.2517 -1.1316 -1.1316 -0.8951 -0.8951 -0.8671 -0.8671 -0.8045 -0.8045 -0.0522 -0.0522 1.4543 1.4543 3.8185 3.8185 k = 0.0000 0.5000 0.3411 ( 2130 PWs) bands (ev): -1.2409 -1.2409 -1.1391 -1.1391 -0.8922 -0.8922 -0.8590 -0.8590 -0.7933 -0.7933 -0.0019 -0.0019 1.5187 1.5187 3.6472 3.6472 k = 0.0000 0.5000 0.3538 ( 2152 PWs) bands (ev): -1.2317 -1.2317 -1.1466 -1.1466 -0.8916 -0.8916 -0.8546 -0.8546 -0.7779 -0.7779 0.0539 0.0539 1.5830 1.5830 3.4792 3.4792 k = 0.0000 0.5000 0.3664 ( 2152 PWs) bands (ev): -1.2237 -1.2237 -1.1534 -1.1534 -0.8917 -0.8917 -0.8527 -0.8527 -0.7609 -0.7609 0.1154 0.1154 1.6467 1.6467 3.3149 3.3149 k = 0.0000 0.5000 0.3790 ( 2148 PWs) bands (ev): -1.2168 -1.2168 -1.1597 -1.1597 -0.8922 -0.8922 -0.8520 -0.8520 -0.7441 -0.7441 0.1822 0.1822 1.7095 1.7095 3.1545 3.1545 k = 0.0000 0.5000 0.3917 ( 2152 PWs) bands (ev): -1.2108 -1.2108 -1.1656 -1.1656 -0.8931 -0.8931 -0.8519 -0.8519 -0.7285 -0.7285 0.2538 0.2538 1.7708 1.7708 2.9982 2.9982 k = 0.0000 0.5000 0.4043 ( 2152 PWs) bands (ev): -1.2057 -1.2057 -1.1709 -1.1709 -0.8941 -0.8941 -0.8521 -0.8521 -0.7145 -0.7145 0.3296 0.3296 1.8299 1.8299 2.8466 2.8466 k = 0.0000 0.5000 0.4169 ( 2156 PWs) bands (ev): -1.2013 -1.2013 -1.1758 -1.1758 -0.8952 -0.8952 -0.8524 -0.8524 -0.7024 -0.7024 0.4090 0.4090 1.8863 1.8863 2.7002 2.7002 k = 0.0000 0.5000 0.4296 ( 2152 PWs) bands (ev): -1.1975 -1.1975 -1.1800 -1.1800 -0.8962 -0.8962 -0.8526 -0.8526 -0.6918 -0.6918 0.4908 0.4908 1.9390 1.9390 2.5598 2.5598 k = 0.0000 0.5000 0.4422 ( 2152 PWs) bands (ev): -1.1943 -1.1943 -1.1838 -1.1838 -0.8972 -0.8972 -0.8528 -0.8528 -0.6830 -0.6830 0.5738 0.5738 1.9873 1.9873 2.4266 2.4266 k = 0.0000 0.5000 0.4548 ( 2152 PWs) bands (ev): -1.1917 -1.1917 -1.1869 -1.1869 -0.8981 -0.8981 -0.8530 -0.8530 -0.6757 -0.6757 0.6561 0.6561 2.0300 2.0300 2.3024 2.3024 k = 0.0000 0.5000 0.4675 ( 2146 PWs) bands (ev): -1.1903 -1.1903 -1.1888 -1.1888 -0.8989 -0.8989 -0.8531 -0.8531 -0.6698 -0.6698 0.7352 0.7352 2.0655 2.0655 2.1905 2.1905 k = 0.0000 0.5000 0.4801 ( 2146 PWs) bands (ev): -1.1918 -1.1918 -1.1877 -1.1877 -0.8996 -0.8996 -0.8532 -0.8532 -0.6653 -0.6653 0.8071 0.8071 2.0746 2.0746 2.1127 2.1127 k = 0.0000 0.5000 0.4927 ( 2146 PWs) bands (ev): -1.1932 -1.1932 -1.1866 -1.1866 -0.9001 -0.9001 -0.8533 -0.8533 -0.6622 -0.6622 0.8665 0.8665 2.0077 2.0077 2.1232 2.1232 k = 0.0000 0.5000 0.5054 ( 2146 PWs) bands (ev): -1.1941 -1.1941 -1.1860 -1.1860 -0.9004 -0.9004 -0.8533 -0.8533 -0.6604 -0.6604 0.9066 0.9066 1.9573 1.9573 2.1356 2.1356 k = 0.0000 0.5000 0.5180 ( 2148 PWs) bands (ev): -1.1944 -1.1944 -1.1857 -1.1857 -0.9005 -0.9005 -0.8533 -0.8533 -0.6598 -0.6598 0.9209 0.9209 1.9395 1.9395 2.1400 2.1400 k = 0.5000 0.5000-0.0000 ( 2152 PWs) bands (ev): -1.2726 -1.2726 -1.1706 -1.1706 -0.8774 -0.8774 -0.8330 -0.8330 -0.6749 -0.6749 0.6823 0.6823 1.9079 1.9079 1.9455 1.9456 k = 0.5000 0.5000 0.0126 ( 2160 PWs) bands (ev): -1.2717 -1.2717 -1.1705 -1.1705 -0.8779 -0.8779 -0.8335 -0.8335 -0.6750 -0.6750 0.6831 0.6831 1.9096 1.9096 1.9473 1.9473 k = 0.5000 0.5000 0.0253 ( 2160 PWs) bands (ev): -1.2690 -1.2690 -1.1702 -1.1702 -0.8791 -0.8791 -0.8348 -0.8348 -0.6751 -0.6751 0.6855 0.6855 1.9148 1.9148 1.9525 1.9525 k = 0.5000 0.5000 0.0379 ( 2160 PWs) bands (ev): -1.2644 -1.2644 -1.1696 -1.1696 -0.8812 -0.8812 -0.8369 -0.8369 -0.6751 -0.6751 0.6896 0.6896 1.9235 1.9235 1.9613 1.9613 k = 0.5000 0.5000 0.0505 ( 2140 PWs) bands (ev): -1.2578 -1.2578 -1.1688 -1.1688 -0.8837 -0.8837 -0.8396 -0.8396 -0.6752 -0.6752 0.6954 0.6954 1.9356 1.9356 1.9734 1.9734 k = 0.5000 0.5000 0.0632 ( 2140 PWs) bands (ev): -1.2498 -1.2498 -1.1677 -1.1677 -0.8872 -0.8872 -0.8433 -0.8433 -0.6753 -0.6753 0.7028 0.7028 1.9510 1.9510 1.9890 1.9890 k = 0.5000 0.5000 0.0758 ( 2140 PWs) bands (ev): -1.2401 -1.2401 -1.1665 -1.1665 -0.8914 -0.8914 -0.8477 -0.8477 -0.6754 -0.6754 0.7120 0.7120 1.9698 1.9698 2.0080 2.0080 k = 0.5000 0.5000 0.0884 ( 2148 PWs) bands (ev): -1.2288 -1.2288 -1.1650 -1.1650 -0.8962 -0.8962 -0.8529 -0.8529 -0.6756 -0.6756 0.7230 0.7230 1.9919 1.9919 2.0302 2.0302 k = 0.5000 0.5000 0.1011 ( 2156 PWs) bands (ev): -1.2162 -1.2162 -1.1634 -1.1634 -0.9016 -0.9016 -0.8588 -0.8588 -0.6757 -0.6757 0.7359 0.7359 2.0172 2.0172 2.0557 2.0557 k = 0.5000 0.5000 0.1137 ( 2156 PWs) bands (ev): -1.2021 -1.2021 -1.1616 -1.1616 -0.9073 -0.9073 -0.8652 -0.8652 -0.6758 -0.6758 0.7507 0.7507 2.0456 2.0456 2.0843 2.0843 k = 0.5000 0.5000 0.1263 ( 2156 PWs) bands (ev): -1.1869 -1.1869 -1.1596 -1.1596 -0.9133 -0.9133 -0.8722 -0.8722 -0.6758 -0.6758 0.7675 0.7675 2.0770 2.0770 2.1159 2.1159 k = 0.5000 0.5000 0.1390 ( 2156 PWs) bands (ev): -1.1706 -1.1706 -1.1574 -1.1574 -0.9194 -0.9194 -0.8797 -0.8797 -0.6759 -0.6759 0.7864 0.7864 2.1114 2.1114 2.1506 2.1506 k = 0.5000 0.5000 0.1516 ( 2156 PWs) bands (ev): -1.1552 -1.1552 -1.1537 -1.1537 -0.9255 -0.9255 -0.8876 -0.8876 -0.6758 -0.6758 0.8075 0.8075 2.1486 2.1486 2.1880 2.1880 k = 0.5000 0.5000 0.1642 ( 2156 PWs) bands (ev): -1.1528 -1.1528 -1.1363 -1.1363 -0.9313 -0.9313 -0.8958 -0.8958 -0.6758 -0.6758 0.8309 0.8309 2.1886 2.1886 2.2283 2.2283 k = 0.5000 0.5000 0.1769 ( 2160 PWs) bands (ev): -1.1503 -1.1503 -1.1190 -1.1190 -0.9364 -0.9364 -0.9044 -0.9044 -0.6757 -0.6757 0.8568 0.8568 2.2312 2.2312 2.2712 2.2712 k = 0.5000 0.5000 0.1895 ( 2160 PWs) bands (ev): -1.1478 -1.1478 -1.1023 -1.1023 -0.9402 -0.9402 -0.9132 -0.9132 -0.6756 -0.6756 0.8852 0.8852 2.2763 2.2763 2.3166 2.3166 k = 0.5000 0.5000 0.2021 ( 2152 PWs) bands (ev): -1.1450 -1.1450 -1.0871 -1.0871 -0.9420 -0.9420 -0.9220 -0.9220 -0.6755 -0.6755 0.9163 0.9163 2.3237 2.3237 2.3644 2.3644 k = 0.5000 0.5000 0.2148 ( 2152 PWs) bands (ev): -1.1424 -1.1424 -1.0745 -1.0745 -0.9409 -0.9409 -0.9310 -0.9310 -0.6754 -0.6754 0.9501 0.9501 2.3734 2.3734 2.4144 2.4144 k = 0.5000 0.5000 0.2274 ( 2148 PWs) bands (ev): -1.1397 -1.1397 -1.0655 -1.0655 -0.9399 -0.9399 -0.9359 -0.9359 -0.6752 -0.6752 0.9870 0.9870 2.4252 2.4252 2.4666 2.4666 k = 0.5000 0.5000 0.2400 ( 2140 PWs) bands (ev): -1.1370 -1.1370 -1.0605 -1.0605 -0.9487 -0.9487 -0.9267 -0.9267 -0.6749 -0.6749 1.0268 1.0268 2.4790 2.4790 2.5207 2.5207 k = 0.5000 0.5000 0.2527 ( 2148 PWs) bands (ev): -1.1346 -1.1346 -1.0594 -1.0594 -0.9576 -0.9576 -0.9136 -0.9136 -0.6747 -0.6747 1.0699 1.0699 2.5345 2.5345 2.5766 2.5766 k = 0.5000 0.5000 0.2653 ( 2148 PWs) bands (ev): -1.1321 -1.1321 -1.0612 -1.0612 -0.9662 -0.9662 -0.8976 -0.8976 -0.6745 -0.6745 1.1163 1.1163 2.5916 2.5916 2.6341 2.6341 k = 0.5000 0.5000 0.2779 ( 2148 PWs) bands (ev): -1.1298 -1.1298 -1.0650 -1.0650 -0.9745 -0.9745 -0.8798 -0.8798 -0.6742 -0.6742 1.1661 1.1661 2.6501 2.6501 2.6931 2.6931 k = 0.5000 0.5000 0.2906 ( 2156 PWs) bands (ev): -1.1277 -1.1277 -1.0702 -1.0702 -0.9826 -0.9826 -0.8610 -0.8610 -0.6740 -0.6740 1.2194 1.2194 2.7097 2.7097 2.7532 2.7532 k = 0.5000 0.5000 0.3032 ( 2172 PWs) bands (ev): -1.1259 -1.1259 -1.0761 -1.0761 -0.9902 -0.9902 -0.8418 -0.8418 -0.6739 -0.6739 1.2763 1.2763 2.7703 2.7703 2.8143 2.8143 k = 0.5000 0.5000 0.3159 ( 2164 PWs) bands (ev): -1.1242 -1.1242 -1.0823 -1.0823 -0.9973 -0.9973 -0.8224 -0.8224 -0.6736 -0.6736 1.3369 1.3369 2.8316 2.8316 2.8761 2.8761 k = 0.5000 0.5000 0.3285 ( 2164 PWs) bands (ev): -1.1227 -1.1227 -1.0887 -1.0887 -1.0040 -1.0040 -0.8035 -0.8035 -0.6734 -0.6734 1.4012 1.4012 2.8932 2.8932 2.9383 2.9383 k = 0.5000 0.5000 0.3411 ( 2164 PWs) bands (ev): -1.1215 -1.1215 -1.0951 -1.0951 -1.0100 -1.0100 -0.7852 -0.7852 -0.6731 -0.6731 1.4692 1.4692 2.9549 2.9549 3.0005 3.0005 k = 0.5000 0.5000 0.3538 ( 2164 PWs) bands (ev): -1.1206 -1.1206 -1.1013 -1.1013 -1.0154 -1.0154 -0.7679 -0.7679 -0.6728 -0.6728 1.5409 1.5409 3.0163 3.0163 3.0625 3.0625 k = 0.5000 0.5000 0.3664 ( 2164 PWs) bands (ev): -1.1201 -1.1201 -1.1073 -1.1073 -1.0203 -1.0203 -0.7514 -0.7514 -0.6726 -0.6726 1.6163 1.6163 3.0768 3.0768 3.1237 3.1237 k = 0.5000 0.5000 0.3790 ( 2180 PWs) bands (ev): -1.1200 -1.1200 -1.1133 -1.1133 -1.0247 -1.0247 -0.7360 -0.7360 -0.6725 -0.6725 1.6952 1.6952 3.1362 3.1362 3.1837 3.1837 k = 0.5000 0.5000 0.3917 ( 2188 PWs) bands (ev): -1.1201 -1.1201 -1.1188 -1.1188 -1.0284 -1.0284 -0.7218 -0.7218 -0.6722 -0.6722 1.7775 1.7775 3.1937 3.1937 3.2420 3.2420 k = 0.5000 0.5000 0.4043 ( 2188 PWs) bands (ev): -1.1237 -1.1237 -1.1205 -1.1205 -1.0314 -1.0314 -0.7087 -0.7087 -0.6720 -0.6720 1.8629 1.8629 3.2489 3.2489 3.2980 3.2980 k = 0.5000 0.5000 0.4169 ( 2188 PWs) bands (ev): -1.1283 -1.1283 -1.1211 -1.1211 -1.0338 -1.0338 -0.6969 -0.6969 -0.6718 -0.6718 1.9511 1.9511 3.3011 3.3011 3.3510 3.3510 k = 0.5000 0.5000 0.4296 ( 2188 PWs) bands (ev): -1.1324 -1.1324 -1.1218 -1.1218 -1.0358 -1.0358 -0.6864 -0.6864 -0.6716 -0.6716 2.0415 2.0415 3.3494 3.3494 3.4003 3.4003 k = 0.5000 0.5000 0.4422 ( 2188 PWs) bands (ev): -1.1360 -1.1360 -1.1226 -1.1226 -1.0373 -1.0373 -0.6771 -0.6771 -0.6716 -0.6716 2.1333 2.1333 3.3931 3.3931 3.4452 3.4452 k = 0.5000 0.5000 0.4548 ( 2180 PWs) bands (ev): -1.1389 -1.1389 -1.1234 -1.1234 -1.0384 -1.0384 -0.6714 -0.6714 -0.6693 -0.6693 2.2252 2.2252 3.4310 3.4310 3.4850 3.4850 k = 0.5000 0.5000 0.4675 ( 2196 PWs) bands (ev): -1.1417 -1.1417 -1.1243 -1.1243 -1.0394 -1.0394 -0.6714 -0.6714 -0.6630 -0.6630 2.3150 2.3150 3.4607 3.4607 3.5188 3.5188 k = 0.5000 0.5000 0.4801 ( 2200 PWs) bands (ev): -1.1437 -1.1437 -1.1250 -1.1250 -1.0401 -1.0401 -0.6713 -0.6713 -0.6582 -0.6582 2.3991 2.3991 3.4674 3.4674 3.5397 3.5397 k = 0.5000 0.5000 0.4927 ( 2200 PWs) bands (ev): -1.1451 -1.1451 -1.1255 -1.1255 -1.0405 -1.0405 -0.6712 -0.6712 -0.6546 -0.6546 2.4714 2.4714 3.4090 3.4090 3.5266 3.5266 k = 0.5000 0.5000 0.5054 ( 2192 PWs) bands (ev): -1.1459 -1.1459 -1.1258 -1.1258 -1.0406 -1.0406 -0.6711 -0.6711 -0.6524 -0.6524 2.5224 2.5224 3.3512 3.3512 3.5340 3.5340 k = 0.5000 0.5000 0.5180 ( 2192 PWs) bands (ev): -1.1462 -1.1462 -1.1259 -1.1259 -1.0407 -1.0407 -0.6711 -0.6711 -0.6517 -0.6517 2.5413 2.5413 3.3295 3.3295 3.5371 3.5371 Writing output data file Fe.save init_run : 0.17s CPU 0.29s WALL ( 1 calls) electrons : 19.78s CPU 20.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.77s CPU 20.44s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 404 calls) cegterg : 17.61s CPU 18.00s WALL ( 404 calls) Called by sum_band: Called by *egterg: h_psi : 9.44s CPU 9.72s WALL ( 4855 calls) s_psi : 0.24s CPU 0.27s WALL ( 4855 calls) g_psi : 0.03s CPU 0.03s WALL ( 4047 calls) cdiaghg : 7.89s CPU 8.11s WALL ( 4451 calls) cegterg:over : 0.54s CPU 0.56s WALL ( 4047 calls) cegterg:upda : 0.42s CPU 0.42s WALL ( 4047 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 977 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 4451 calls) cdiaghg:inve : 0.10s CPU 0.10s WALL ( 4451 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 8902 calls) Called by h_psi: h_psi:vloc : 8.76s CPU 9.05s WALL ( 4855 calls) h_psi:vnl : 0.65s CPU 0.66s WALL ( 4855 calls) add_vuspsi : 0.34s CPU 0.33s WALL ( 4855 calls) General routines calbec : 0.30s CPU 0.32s WALL ( 4855 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.28s CPU 8.56s WALL ( 208364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 808 calls) Parallel routines fft_scatter : 4.18s CPU 4.34s WALL ( 208387 calls) PWSCF : 25.50s CPU 34.11s WALL This run was terminated on: 18:14:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=