Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:31:56 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./HfxBH4x4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 87 51 14 3673 1657 252 Max 88 52 15 3677 1678 259 Sum 3133 1861 529 132307 60005 9171 bravais-lattice index = 14 lattice parameter (alat) = 11.0114 a.u. unit-cell volume = 1335.1546 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.011433 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops. (no 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 212 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 2) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0047170 k( 3) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0047170 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0047170 k( 5) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0047170 k( 6) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0047170 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0047170 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0047170 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0047170 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0047170 k( 11) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0047170 k( 12) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0047170 k( 13) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0047170 k( 14) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0047170 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0047170 k( 16) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0047170 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0047170 k( 18) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0047170 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0047170 k( 20) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0047170 k( 21) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0047170 k( 22) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0047170 k( 23) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0047170 k( 24) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0047170 k( 25) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0047170 k( 26) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0047170 k( 27) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0047170 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0047170 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0047170 k( 32) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0047170 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0047170 k( 34) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0047170 k( 35) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0047170 k( 36) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0047170 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0047170 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0047170 k( 39) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0047170 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0047170 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0047170 k( 42) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0047170 k( 43) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0047170 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0047170 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0047170 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0047170 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0047170 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0047170 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0047170 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0047170 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0047170 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0047170 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0047170 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0047170 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0047170 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 58) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0047170 k( 59) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0047170 k( 60) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0047170 k( 61) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0047170 k( 62) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0047170 k( 63) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0047170 k( 64) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0047170 k( 65) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0047170 k( 66) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0047170 k( 67) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0047170 k( 68) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0047170 k( 69) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0047170 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0047170 k( 71) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0047170 k( 72) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0047170 k( 73) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0047170 k( 74) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0047170 k( 75) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0047170 k( 76) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0047170 k( 77) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0047170 k( 78) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0047170 k( 79) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0047170 k( 80) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0047170 k( 81) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0047170 k( 82) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0047170 k( 83) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0047170 k( 84) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0047170 k( 85) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0047170 k( 86) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0047170 k( 87) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0047170 k( 88) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0047170 k( 89) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0047170 k( 90) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0047170 k( 91) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0047170 k( 92) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0047170 k( 93) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0047170 k( 94) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0047170 k( 95) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0047170 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 98) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0047170 k( 99) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0047170 k( 100) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0047170 k( 101) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0047170 k( 102) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0047170 k( 103) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0047170 k( 104) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0047170 k( 105) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0047170 k( 106) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0047170 k( 107) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0047170 k( 108) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0047170 k( 109) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0047170 k( 110) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0047170 k( 111) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0047170 k( 112) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0047170 k( 113) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0047170 k( 114) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0047170 k( 115) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0047170 k( 116) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0047170 k( 117) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0047170 k( 118) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0047170 k( 119) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0047170 k( 120) = ( 0.2446809 0.2446808 0.2446808), wk = 0.0047170 k( 121) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0047170 k( 122) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0047170 k( 123) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0047170 k( 124) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0047170 k( 125) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0047170 k( 126) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0047170 k( 127) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0047170 k( 128) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0047170 k( 129) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0047170 k( 130) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0047170 k( 131) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0047170 k( 132) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0047170 k( 133) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0047170 k( 134) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0047170 k( 135) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0047170 k( 136) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0047170 k( 137) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0047170 k( 138) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0047170 k( 139) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0047170 k( 140) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0047170 k( 141) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0047170 k( 142) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0047170 k( 143) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0047170 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 146) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0047170 k( 147) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0047170 k( 148) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0047170 k( 149) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0047170 k( 150) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0047170 k( 151) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0047170 k( 152) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0047170 k( 153) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0047170 k( 154) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0047170 k( 155) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0047170 k( 156) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0047170 k( 157) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0047170 k( 158) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0047170 k( 159) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0047170 k( 160) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0047170 k( 161) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0047170 k( 162) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0047170 k( 163) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0047170 k( 164) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0047170 k( 165) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0047170 k( 166) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0047170 k( 167) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0047170 k( 168) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0047170 k( 169) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0047170 k( 170) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0047170 k( 171) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0047170 k( 172) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0047170 k( 173) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0047170 k( 174) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0047170 k( 175) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0047170 k( 176) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0047170 k( 177) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0047170 k( 178) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0047170 k( 179) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0047170 k( 180) = ( 0.0512821 0.5000000 0.0512820), wk = 0.0047170 k( 181) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0047170 k( 182) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0047170 k( 183) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0047170 k( 184) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047170 k( 185) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047170 k( 186) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047170 k( 187) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047170 k( 188) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047170 k( 189) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047170 k( 190) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047170 k( 191) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047170 k( 192) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047170 k( 193) = ( 0.5000000 0.5000000 0.1481481), wk = 0.0047170 k( 194) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047170 k( 195) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047170 k( 196) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047170 k( 197) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047170 k( 198) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047170 k( 199) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047170 k( 200) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047170 k( 201) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047170 k( 202) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047170 k( 203) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047170 k( 204) = ( 0.5000000 0.5000000 0.3518518), wk = 0.0047170 k( 205) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047170 k( 206) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047170 k( 207) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047170 k( 208) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047170 k( 209) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047170 k( 210) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047170 k( 211) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047170 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 2) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0047170 k( 3) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0047170 k( 4) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0047170 k( 5) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0047170 k( 6) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0047170 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0047170 k( 8) = ( 0.0000000 0.1296296 0.0000000), wk = 0.0047170 k( 9) = ( 0.0000000 0.1481482 0.0000000), wk = 0.0047170 k( 10) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0047170 k( 11) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0047170 k( 12) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0047170 k( 13) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0047170 k( 14) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0047170 k( 15) = ( 0.0000000 0.2592593 0.0000000), wk = 0.0047170 k( 16) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0047170 k( 17) = ( 0.0000000 0.2962963 0.0000000), wk = 0.0047170 k( 18) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0047170 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0047170 k( 20) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0047170 k( 21) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0047170 k( 22) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0047170 k( 23) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0047170 k( 24) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0047170 k( 25) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0047170 k( 26) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0047170 k( 27) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0047170 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 30) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0047170 k( 31) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0047170 k( 32) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0047170 k( 33) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0047170 k( 34) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0047170 k( 35) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0047170 k( 36) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0047170 k( 37) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0047170 k( 38) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0047170 k( 39) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0047170 k( 40) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0047170 k( 41) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0047170 k( 42) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0047170 k( 43) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0047170 k( 44) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0047170 k( 45) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0047170 k( 46) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0047170 k( 47) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0047170 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0047170 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0047170 k( 50) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0047170 k( 51) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0047170 k( 52) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0047170 k( 53) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0047170 k( 54) = ( 0.4629630 0.5000000 0.0000000), wk = 0.0047170 k( 55) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0047170 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 57) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 58) = ( 0.4871795 0.4871795 0.0000000), wk = 0.0047170 k( 59) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0047170 k( 60) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0047170 k( 61) = ( 0.4487179 0.4487179 0.0000000), wk = 0.0047170 k( 62) = ( 0.4358974 0.4358974 0.0000000), wk = 0.0047170 k( 63) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0047170 k( 64) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0047170 k( 65) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0047170 k( 66) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0047170 k( 67) = ( 0.3717949 0.3717949 0.0000000), wk = 0.0047170 k( 68) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0047170 k( 69) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0047170 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0047170 k( 71) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0047170 k( 72) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0047170 k( 73) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0047170 k( 74) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0047170 k( 75) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0047170 k( 76) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0047170 k( 77) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0047170 k( 78) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0047170 k( 79) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0047170 k( 80) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0047170 k( 81) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0047170 k( 82) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0047170 k( 83) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0047170 k( 84) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0047170 k( 85) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0047170 k( 86) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0047170 k( 87) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0047170 k( 88) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0047170 k( 89) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0047170 k( 90) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0047170 k( 91) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0047170 k( 92) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0047170 k( 93) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0047170 k( 94) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0047170 k( 95) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0047170 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 97) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047170 k( 98) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0047170 k( 99) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0047170 k( 100) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0047170 k( 101) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0047170 k( 102) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0047170 k( 103) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0047170 k( 104) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0047170 k( 105) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0047170 k( 106) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0047170 k( 107) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0047170 k( 108) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0047170 k( 109) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0047170 k( 110) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0047170 k( 111) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0047170 k( 112) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0047170 k( 113) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0047170 k( 114) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0047170 k( 115) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0047170 k( 116) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0047170 k( 117) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0047170 k( 118) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0047170 k( 119) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0047170 k( 120) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0047170 k( 121) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0047170 k( 122) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0047170 k( 123) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0047170 k( 124) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0047170 k( 125) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0047170 k( 126) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0047170 k( 127) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0047170 k( 128) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0047170 k( 129) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0047170 k( 130) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0047170 k( 131) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0047170 k( 132) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0047170 k( 133) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0047170 k( 134) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0047170 k( 135) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0047170 k( 136) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0047170 k( 137) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0047170 k( 138) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0047170 k( 139) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0047170 k( 140) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0047170 k( 141) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0047170 k( 142) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0047170 k( 143) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0047170 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 k( 146) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0047170 k( 147) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0047170 k( 148) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0047170 k( 149) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0047170 k( 150) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0047170 k( 151) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0047170 k( 152) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0047170 k( 153) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0047170 k( 154) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0047170 k( 155) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0047170 k( 156) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0047170 k( 157) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0047170 k( 158) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0047170 k( 159) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0047170 k( 160) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0047170 k( 161) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0047170 k( 162) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0047170 k( 163) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0047170 k( 164) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0047170 k( 165) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0047170 k( 166) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0047170 k( 167) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0047170 k( 168) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0047170 k( 169) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0047170 k( 170) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0047170 k( 171) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0047170 k( 172) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0047170 k( 173) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0047170 k( 174) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0047170 k( 175) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0047170 k( 176) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0047170 k( 177) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0047170 k( 178) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0047170 k( 179) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0047170 k( 180) = ( 0.0512821 0.5000000 0.0512821), wk = 0.0047170 k( 181) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0047170 k( 182) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0047170 k( 183) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0047170 k( 184) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047170 k( 185) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047170 k( 186) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047170 k( 187) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047170 k( 188) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047170 k( 189) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047170 k( 190) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047170 k( 191) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047170 k( 192) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047170 k( 193) = ( 0.5000000 0.5000000 0.1481482), wk = 0.0047170 k( 194) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047170 k( 195) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047170 k( 196) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047170 k( 197) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047170 k( 198) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047170 k( 199) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047170 k( 200) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047170 k( 201) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047170 k( 202) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047170 k( 203) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047170 k( 204) = ( 0.5000000 0.5000000 0.3518519), wk = 0.0047170 k( 205) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047170 k( 206) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047170 k( 207) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047170 k( 208) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047170 k( 209) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047170 k( 210) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047170 k( 211) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047170 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047170 Dense grid: 132307 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60005 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 424, 48) NL pseudopotentials 0.39 Mb ( 212, 122) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3677) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 424, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 122, 2, 48) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./HfxBH4x4.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.5 secs Computing kpt #: 10 total cpu time spent up to now is 8.2 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.5 secs Computing kpt #: 13 total cpu time spent up to now is 10.1 secs Computing kpt #: 14 total cpu time spent up to now is 10.8 secs Computing kpt #: 15 total cpu time spent up to now is 11.4 secs Computing kpt #: 16 total cpu time spent up to now is 12.0 secs Computing kpt #: 17 total cpu time spent up to now is 12.7 secs Computing kpt #: 18 total cpu time spent up to now is 13.4 secs Computing kpt #: 19 total cpu time spent up to now is 14.0 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.4 secs Computing kpt #: 22 total cpu time spent up to now is 16.0 secs Computing kpt #: 23 total cpu time spent up to now is 16.7 secs Computing kpt #: 24 total cpu time spent up to now is 17.4 secs Computing kpt #: 25 total cpu time spent up to now is 18.0 secs Computing kpt #: 26 total cpu time spent up to now is 18.6 secs Computing kpt #: 27 total cpu time spent up to now is 19.3 secs Computing kpt #: 28 total cpu time spent up to now is 19.9 secs Computing kpt #: 29 total cpu time spent up to now is 20.6 secs Computing kpt #: 30 total cpu time spent up to now is 21.2 secs Computing kpt #: 31 total cpu time spent up to now is 21.9 secs Computing kpt #: 32 total cpu time spent up to now is 22.6 secs Computing kpt #: 33 total cpu time spent up to now is 23.2 secs Computing kpt #: 34 total cpu time spent up to now is 23.8 secs Computing kpt #: 35 total cpu time spent up to now is 24.4 secs Computing kpt #: 36 total cpu time spent up to now is 25.0 secs Computing kpt #: 37 total cpu time spent up to now is 25.7 secs Computing kpt #: 38 total cpu time spent up to now is 26.4 secs Computing kpt #: 39 total cpu time spent up to now is 27.0 secs Computing kpt #: 40 total cpu time spent up to now is 27.7 secs Computing kpt #: 41 total cpu time spent up to now is 28.4 secs Computing kpt #: 42 total cpu time spent up to now is 29.2 secs Computing kpt #: 43 total cpu time spent up to now is 29.9 secs Computing kpt #: 44 total cpu time spent up to now is 30.7 secs Computing kpt #: 45 total cpu time spent up to now is 31.4 secs Computing kpt #: 46 total cpu time spent up to now is 32.1 secs Computing kpt #: 47 total cpu time spent up to now is 32.9 secs Computing kpt #: 48 total cpu time spent up to now is 33.6 secs Computing kpt #: 49 total cpu time spent up to now is 34.4 secs Computing kpt #: 50 total cpu time spent up to now is 35.1 secs Computing kpt #: 51 total cpu time spent up to now is 35.8 secs Computing kpt #: 52 total cpu time spent up to now is 37.3 secs Computing kpt #: 53 total cpu time spent up to now is 38.1 secs Computing kpt #: 54 total cpu time spent up to now is 38.7 secs Computing kpt #: 55 total cpu time spent up to now is 39.4 secs Computing kpt #: 56 total cpu time spent up to now is 40.0 secs Computing kpt #: 57 total cpu time spent up to now is 40.6 secs Computing kpt #: 58 total cpu time spent up to now is 41.3 secs Computing kpt #: 59 total cpu time spent up to now is 42.1 secs Computing kpt #: 60 total cpu time spent up to now is 42.8 secs Computing kpt #: 61 total cpu time spent up to now is 43.6 secs Computing kpt #: 62 total cpu time spent up to now is 44.3 secs Computing kpt #: 63 total cpu time spent up to now is 45.0 secs Computing kpt #: 64 total cpu time spent up to now is 45.8 secs Computing kpt #: 65 total cpu time spent up to now is 46.5 secs Computing kpt #: 66 total cpu time spent up to now is 47.3 secs Computing kpt #: 67 total cpu time spent up to now is 48.0 secs Computing kpt #: 68 total cpu time spent up to now is 48.8 secs Computing kpt #: 69 total cpu time spent up to now is 49.5 secs Computing kpt #: 70 total cpu time spent up to now is 50.3 secs Computing kpt #: 71 total cpu time spent up to now is 51.0 secs Computing kpt #: 72 total cpu time spent up to now is 51.7 secs Computing kpt #: 73 total cpu time spent up to now is 52.3 secs Computing kpt #: 74 total cpu time spent up to now is 53.0 secs Computing kpt #: 75 total cpu time spent up to now is 53.6 secs Computing kpt #: 76 total cpu time spent up to now is 54.3 secs Computing kpt #: 77 total cpu time spent up to now is 55.0 secs Computing kpt #: 78 total cpu time spent up to now is 55.7 secs Computing kpt #: 79 total cpu time spent up to now is 56.3 secs Computing kpt #: 80 total cpu time spent up to now is 57.0 secs Computing kpt #: 81 total cpu time spent up to now is 57.7 secs Computing kpt #: 82 total cpu time spent up to now is 58.3 secs Computing kpt #: 83 total cpu time spent up to now is 59.0 secs Computing kpt #: 84 total cpu time spent up to now is 59.6 secs Computing kpt #: 85 total cpu time spent up to now is 60.3 secs Computing kpt #: 86 total cpu time spent up to now is 61.0 secs Computing kpt #: 87 total cpu time spent up to now is 61.6 secs Computing kpt #: 88 total cpu time spent up to now is 62.2 secs Computing kpt #: 89 total cpu time spent up to now is 62.8 secs Computing kpt #: 90 total cpu time spent up to now is 63.4 secs Computing kpt #: 91 total cpu time spent up to now is 64.0 secs Computing kpt #: 92 total cpu time spent up to now is 64.7 secs Computing kpt #: 93 total cpu time spent up to now is 65.4 secs Computing kpt #: 94 total cpu time spent up to now is 66.0 secs Computing kpt #: 95 total cpu time spent up to now is 66.6 secs Computing kpt #: 96 total cpu time spent up to now is 67.2 secs Computing kpt #: 97 total cpu time spent up to now is 67.8 secs Computing kpt #: 98 total cpu time spent up to now is 68.4 secs Computing kpt #: 99 total cpu time spent up to now is 69.0 secs Computing kpt #: 100 total cpu time spent up to now is 69.6 secs Computing kpt #: 101 total cpu time spent up to now is 70.3 secs Computing kpt #: 102 total cpu time spent up to now is 70.9 secs Computing kpt #: 103 total cpu time spent up to now is 71.5 secs Computing kpt #: 104 total cpu time spent up to now is 72.2 secs Computing kpt #: 105 total cpu time spent up to now is 72.8 secs Computing kpt #: 106 total cpu time spent up to now is 73.4 secs Computing kpt #: 107 total cpu time spent up to now is 74.0 secs Computing kpt #: 108 total cpu time spent up to now is 74.7 secs Computing kpt #: 109 total cpu time spent up to now is 75.3 secs Computing kpt #: 110 total cpu time spent up to now is 75.9 secs Computing kpt #: 111 total cpu time spent up to now is 76.7 secs Computing kpt #: 112 total cpu time spent up to now is 77.4 secs Computing kpt #: 113 total cpu time spent up to now is 78.1 secs Computing kpt #: 114 total cpu time spent up to now is 78.8 secs Computing kpt #: 115 total cpu time spent up to now is 79.4 secs Computing kpt #: 116 total cpu time spent up to now is 80.2 secs Computing kpt #: 117 total cpu time spent up to now is 80.9 secs Computing kpt #: 118 total cpu time spent up to now is 81.6 secs Computing kpt #: 119 total cpu time spent up to now is 82.4 secs Computing kpt #: 120 total cpu time spent up to now is 83.1 secs Computing kpt #: 121 total cpu time spent up to now is 83.8 secs Computing kpt #: 122 total cpu time spent up to now is 84.6 secs Computing kpt #: 123 total cpu time spent up to now is 85.3 secs Computing kpt #: 124 total cpu time spent up to now is 86.1 secs Computing kpt #: 125 total cpu time spent up to now is 86.8 secs Computing kpt #: 126 total cpu time spent up to now is 87.6 secs Computing kpt #: 127 total cpu time spent up to now is 88.4 secs Computing kpt #: 128 total cpu time spent up to now is 89.1 secs Computing kpt #: 129 total cpu time spent up to now is 89.9 secs Computing kpt #: 130 total cpu time spent up to now is 90.7 secs Computing kpt #: 131 total cpu time spent up to now is 91.4 secs Computing kpt #: 132 total cpu time spent up to now is 92.2 secs Computing kpt #: 133 total cpu time spent up to now is 92.9 secs Computing kpt #: 134 total cpu time spent up to now is 93.7 secs Computing kpt #: 135 total cpu time spent up to now is 94.4 secs Computing kpt #: 136 total cpu time spent up to now is 95.1 secs Computing kpt #: 137 total cpu time spent up to now is 95.9 secs Computing kpt #: 138 total cpu time spent up to now is 96.6 secs Computing kpt #: 139 total cpu time spent up to now is 97.4 secs Computing kpt #: 140 total cpu time spent up to now is 98.1 secs Computing kpt #: 141 total cpu time spent up to now is 98.9 secs Computing kpt #: 142 total cpu time spent up to now is 99.6 secs Computing kpt #: 143 total cpu time spent up to now is 100.4 secs Computing kpt #: 144 total cpu time spent up to now is 101.1 secs Computing kpt #: 145 total cpu time spent up to now is 101.8 secs Computing kpt #: 146 total cpu time spent up to now is 102.5 secs Computing kpt #: 147 total cpu time spent up to now is 103.3 secs Computing kpt #: 148 total cpu time spent up to now is 104.0 secs Computing kpt #: 149 total cpu time spent up to now is 104.8 secs Computing kpt #: 150 total cpu time spent up to now is 105.5 secs Computing kpt #: 151 total cpu time spent up to now is 106.3 secs Computing kpt #: 152 total cpu time spent up to now is 107.1 secs Computing kpt #: 153 total cpu time spent up to now is 107.9 secs Computing kpt #: 154 total cpu time spent up to now is 108.6 secs Computing kpt #: 155 total cpu time spent up to now is 109.3 secs Computing kpt #: 156 total cpu time spent up to now is 110.1 secs Computing kpt #: 157 total cpu time spent up to now is 110.8 secs Computing kpt #: 158 total cpu time spent up to now is 111.5 secs Computing kpt #: 159 total cpu time spent up to now is 112.2 secs Computing kpt #: 160 total cpu time spent up to now is 112.9 secs Computing kpt #: 161 total cpu time spent up to now is 113.6 secs Computing kpt #: 162 total cpu time spent up to now is 114.2 secs Computing kpt #: 163 total cpu time spent up to now is 114.9 secs Computing kpt #: 164 total cpu time spent up to now is 115.6 secs Computing kpt #: 165 total cpu time spent up to now is 116.2 secs Computing kpt #: 166 total cpu time spent up to now is 116.9 secs Computing kpt #: 167 total cpu time spent up to now is 117.6 secs Computing kpt #: 168 total cpu time spent up to now is 118.2 secs Computing kpt #: 169 total cpu time spent up to now is 118.9 secs Computing kpt #: 170 total cpu time spent up to now is 119.6 secs Computing kpt #: 171 total cpu time spent up to now is 120.2 secs Computing kpt #: 172 total cpu time spent up to now is 120.9 secs Computing kpt #: 173 total cpu time spent up to now is 121.6 secs Computing kpt #: 174 total cpu time spent up to now is 122.2 secs Computing kpt #: 175 total cpu time spent up to now is 122.9 secs Computing kpt #: 176 total cpu time spent up to now is 123.6 secs Computing kpt #: 177 total cpu time spent up to now is 124.2 secs Computing kpt #: 178 total cpu time spent up to now is 124.8 secs Computing kpt #: 179 total cpu time spent up to now is 125.5 secs Computing kpt #: 180 total cpu time spent up to now is 126.1 secs Computing kpt #: 181 total cpu time spent up to now is 126.8 secs Computing kpt #: 182 total cpu time spent up to now is 127.4 secs Computing kpt #: 183 total cpu time spent up to now is 128.0 secs Computing kpt #: 184 total cpu time spent up to now is 128.7 secs Computing kpt #: 185 total cpu time spent up to now is 129.3 secs Computing kpt #: 186 total cpu time spent up to now is 129.9 secs Computing kpt #: 187 total cpu time spent up to now is 130.6 secs Computing kpt #: 188 total cpu time spent up to now is 131.2 secs Computing kpt #: 189 total cpu time spent up to now is 131.9 secs Computing kpt #: 190 total cpu time spent up to now is 132.6 secs Computing kpt #: 191 total cpu time spent up to now is 133.3 secs Computing kpt #: 192 total cpu time spent up to now is 134.1 secs Computing kpt #: 193 total cpu time spent up to now is 134.8 secs Computing kpt #: 194 total cpu time spent up to now is 135.5 secs Computing kpt #: 195 total cpu time spent up to now is 136.3 secs Computing kpt #: 196 total cpu time spent up to now is 137.1 secs Computing kpt #: 197 total cpu time spent up to now is 137.8 secs Computing kpt #: 198 total cpu time spent up to now is 138.6 secs Computing kpt #: 199 total cpu time spent up to now is 139.3 secs Computing kpt #: 200 total cpu time spent up to now is 140.1 secs Computing kpt #: 201 total cpu time spent up to now is 140.9 secs Computing kpt #: 202 total cpu time spent up to now is 141.8 secs Computing kpt #: 203 total cpu time spent up to now is 142.6 secs Computing kpt #: 204 total cpu time spent up to now is 143.3 secs Computing kpt #: 205 total cpu time spent up to now is 144.1 secs Computing kpt #: 206 total cpu time spent up to now is 144.8 secs Computing kpt #: 207 total cpu time spent up to now is 145.6 secs Computing kpt #: 208 total cpu time spent up to now is 146.3 secs Computing kpt #: 209 total cpu time spent up to now is 147.0 secs Computing kpt #: 210 total cpu time spent up to now is 147.8 secs Computing kpt #: 211 total cpu time spent up to now is 148.5 secs Computing kpt #: 212 total cpu time spent up to now is 149.2 secs ethr = 2.50E-08, avg # of iterations = 20.2 total cpu time spent up to now is 149.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7497 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8786 -9.8786 -8.2989 -8.2989 -8.1075 -8.1075 -8.1075 -8.1075 -4.3214 -4.3214 -4.3214 -4.3214 -4.2063 -4.2063 -4.0521 -4.0521 -4.0120 -4.0120 -4.0120 -4.0120 -3.0785 -3.0785 -2.9269 -2.9269 -2.9269 -2.9269 -2.7452 -2.7452 -2.7445 -2.7445 -2.7445 -2.7445 3.4734 3.4734 3.4734 3.4734 4.0259 4.0259 4.0259 4.0259 k = 0.0000 0.0185-0.0000 ( 7497 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8780 -9.8780 -8.2993 -8.2993 -8.1082 -8.1082 -8.1075 -8.1075 -4.3230 -4.3230 -4.3196 -4.3196 -4.2069 -4.2069 -4.0518 -4.0518 -4.0135 -4.0135 -4.0095 -4.0095 -3.0789 -3.0789 -2.9278 -2.9278 -2.9274 -2.9274 -2.7459 -2.7459 -2.7437 -2.7437 -2.7431 -2.7431 3.4737 3.4737 3.4748 3.4748 4.0249 4.0249 4.0266 4.0266 k = 0.0000 0.0370-0.0000 ( 7489 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8762 -9.8762 -8.3002 -8.3002 -8.1103 -8.1103 -8.1075 -8.1075 -4.3252 -4.3252 -4.3173 -4.3173 -4.2083 -4.2083 -4.0516 -4.0516 -4.0153 -4.0153 -4.0043 -4.0043 -3.0803 -3.0803 -2.9305 -2.9305 -2.9289 -2.9289 -2.7493 -2.7493 -2.7401 -2.7401 -2.7392 -2.7392 3.4746 3.4746 3.4789 3.4789 4.0236 4.0236 4.0271 4.0271 k = 0.0000 0.0556-0.0000 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8732 -9.8732 -8.3019 -8.3019 -8.1137 -8.1137 -8.1075 -8.1075 -4.3284 -4.3284 -4.3141 -4.3141 -4.2099 -4.2099 -4.0525 -4.0525 -4.0179 -4.0179 -3.9956 -3.9956 -3.0826 -3.0826 -2.9350 -2.9350 -2.9312 -2.9312 -2.7549 -2.7549 -2.7342 -2.7342 -2.7329 -2.7329 3.4760 3.4760 3.4856 3.4856 4.0219 4.0219 4.0275 4.0275 k = 0.0000 0.0741-0.0000 ( 7473 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6826 -28.6826 -28.6826 -28.6826 -9.8690 -9.8690 -8.3044 -8.3044 -8.1182 -8.1182 -8.1076 -8.1076 -4.3329 -4.3329 -4.3099 -4.3099 -4.2107 -4.2107 -4.0552 -4.0552 -4.0215 -4.0215 -3.9831 -3.9831 -3.0858 -3.0858 -2.9410 -2.9410 -2.9342 -2.9342 -2.7626 -2.7626 -2.7262 -2.7262 -2.7245 -2.7245 3.4778 3.4778 3.4949 3.4949 4.0200 4.0200 4.0278 4.0278 k = 0.0000 0.0926-0.0000 ( 7461 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6826 -28.6826 -28.6826 -28.6826 -9.8638 -9.8638 -8.3076 -8.3076 -8.1239 -8.1239 -8.1076 -8.1076 -4.3389 -4.3389 -4.3046 -4.3046 -4.2100 -4.2100 -4.0596 -4.0596 -4.0259 -4.0259 -3.9676 -3.9676 -3.0901 -3.0901 -2.9484 -2.9484 -2.9377 -2.9377 -2.7725 -2.7725 -2.7163 -2.7163 -2.7140 -2.7140 3.4801 3.4801 3.5066 3.5066 4.0178 4.0178 4.0283 4.0283 k = 0.0000 0.1111-0.0000 ( 7465 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6826 -28.6826 -28.6826 -28.6826 -9.8574 -9.8574 -8.3118 -8.3118 -8.1303 -8.1303 -8.1076 -8.1076 -4.3461 -4.3461 -4.2983 -4.2983 -4.2073 -4.2073 -4.0655 -4.0655 -4.0311 -4.0311 -3.9499 -3.9499 -3.0954 -3.0954 -2.9571 -2.9571 -2.9416 -2.9416 -2.7843 -2.7843 -2.7047 -2.7047 -2.7020 -2.7020 3.4827 3.4827 3.5204 3.5204 4.0153 4.0153 4.0291 4.0291 k = 0.0000 0.1296-0.0000 ( 7489 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8500 -9.8500 -8.3172 -8.3172 -8.1374 -8.1374 -8.1077 -8.1077 -4.3545 -4.3545 -4.2909 -4.2909 -4.2026 -4.2026 -4.0725 -4.0725 -4.0371 -4.0371 -3.9306 -3.9306 -3.1018 -3.1018 -2.9667 -2.9667 -2.9457 -2.9457 -2.7980 -2.7980 -2.6917 -2.6917 -2.6887 -2.6887 3.4855 3.4855 3.5362 3.5362 4.0127 4.0127 4.0305 4.0305 k = 0.0000 0.1481-0.0000 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8416 -9.8416 -8.3237 -8.3237 -8.1448 -8.1448 -8.1078 -8.1078 -4.3636 -4.3636 -4.2826 -4.2826 -4.1959 -4.1959 -4.0804 -4.0804 -4.0436 -4.0436 -3.9102 -3.9102 -3.1096 -3.1096 -2.9769 -2.9769 -2.9500 -2.9500 -2.8134 -2.8134 -2.6775 -2.6775 -2.6742 -2.6742 3.4885 3.4885 3.5536 3.5536 4.0098 4.0098 4.0328 4.0328 k = 0.0000 0.1667-0.0000 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8323 -9.8323 -8.3315 -8.3315 -8.1523 -8.1523 -8.1078 -8.1078 -4.3731 -4.3731 -4.2733 -4.2733 -4.1876 -4.1876 -4.0889 -4.0889 -4.0506 -4.0506 -3.8892 -3.8892 -3.1189 -3.1189 -2.9873 -2.9873 -2.9542 -2.9542 -2.8302 -2.8302 -2.6623 -2.6623 -2.6589 -2.6589 3.4914 3.4914 3.5724 3.5724 4.0067 4.0067 4.0359 4.0359 k = 0.0000 0.1852-0.0000 ( 7472 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8221 -9.8221 -8.3407 -8.3407 -8.1596 -8.1596 -8.1079 -8.1079 -4.3827 -4.3827 -4.2632 -4.2632 -4.1777 -4.1777 -4.0978 -4.0978 -4.0579 -4.0579 -3.8676 -3.8676 -3.1299 -3.1299 -2.9976 -2.9976 -2.9584 -2.9584 -2.8484 -2.8484 -2.6464 -2.6464 -2.6429 -2.6429 3.4942 3.4942 3.5921 3.5921 4.0034 4.0034 4.0400 4.0400 k = 0.0000 0.2037-0.0000 ( 7468 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8112 -9.8112 -8.3514 -8.3514 -8.1664 -8.1664 -8.1080 -8.1080 -4.3922 -4.3922 -4.2524 -4.2524 -4.1669 -4.1669 -4.1067 -4.1067 -4.0653 -4.0653 -3.8459 -3.8459 -3.1429 -3.1429 -3.0075 -3.0075 -2.9626 -2.9626 -2.8678 -2.8678 -2.6300 -2.6300 -2.6265 -2.6265 3.4969 3.4969 3.6125 3.6125 4.0000 4.0000 4.0449 4.0449 k = 0.0000 0.2222-0.0000 ( 7460 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.7997 -9.7997 -8.3634 -8.3634 -8.1727 -8.1727 -8.1081 -8.1081 -4.4015 -4.4015 -4.2409 -4.2409 -4.1557 -4.1557 -4.1151 -4.1151 -4.0726 -4.0726 -3.8242 -3.8242 -3.1579 -3.1579 -3.0166 -3.0166 -2.9666 -2.9666 -2.8881 -2.8881 -2.6134 -2.6134 -2.6099 -2.6099 3.4993 3.4993 3.6331 3.6331 3.9964 3.9964 4.0501 4.0501 k = 0.0000 0.2407-0.0000 ( 7464 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6828 -28.6828 -28.6826 -28.6826 -9.7877 -9.7877 -8.3768 -8.3768 -8.1784 -8.1784 -8.1081 -8.1081 -4.4103 -4.4103 -4.2291 -4.2291 -4.1462 -4.1462 -4.1213 -4.1213 -4.0793 -4.0793 -3.8027 -3.8027 -3.1749 -3.1749 -3.0249 -3.0249 -2.9705 -2.9705 -2.9091 -2.9091 -2.5967 -2.5967 -2.5933 -2.5933 3.5014 3.5014 3.6535 3.6535 3.9928 3.9928 4.0549 4.0549 k = 0.0000 0.2593-0.0000 ( 7468 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6828 -28.6828 -28.6826 -28.6826 -9.7753 -9.7753 -8.3912 -8.3912 -8.1833 -8.1833 -8.1082 -8.1082 -4.4186 -4.4186 -4.2170 -4.2170 -4.1442 -4.1442 -4.1204 -4.1204 -4.0845 -4.0845 -3.7813 -3.7813 -3.1939 -3.1939 -3.0322 -3.0322 -2.9742 -2.9742 -2.9306 -2.9306 -2.5801 -2.5801 -2.5770 -2.5770 3.5033 3.5033 3.6735 3.6735 3.9891 3.9891 4.0590 4.0590 k = 0.0000 0.2778-0.0000 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7627 -9.7627 -8.4065 -8.4065 -8.1876 -8.1876 -8.1083 -8.1083 -4.4264 -4.4264 -4.2050 -4.2050 -4.1493 -4.1493 -4.1155 -4.1155 -4.0852 -4.0852 -3.7603 -3.7603 -3.2146 -3.2146 -3.0387 -3.0387 -2.9778 -2.9778 -2.9522 -2.9522 -2.5640 -2.5640 -2.5610 -2.5610 3.5048 3.5048 3.6926 3.6926 3.9854 3.9854 4.0621 4.0621 k = 0.0000 0.2963-0.0000 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7500 -9.7500 -8.4224 -8.4224 -8.1912 -8.1912 -8.1084 -8.1084 -4.4336 -4.4336 -4.1939 -4.1939 -4.1553 -4.1553 -4.1154 -4.1154 -4.0779 -4.0779 -3.7396 -3.7396 -3.2369 -3.2369 -3.0442 -3.0442 -2.9812 -2.9812 -2.9737 -2.9737 -2.5484 -2.5484 -2.5456 -2.5456 3.5060 3.5060 3.7105 3.7105 3.9817 3.9817 4.0646 4.0646 k = 0.0000 0.3148-0.0000 ( 7484 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7374 -9.7374 -8.4384 -8.4384 -8.1942 -8.1942 -8.1085 -8.1085 -4.4402 -4.4402 -4.1860 -4.1860 -4.1583 -4.1583 -4.1194 -4.1194 -4.0654 -4.0654 -3.7192 -3.7192 -3.2604 -3.2604 -3.0490 -3.0490 -2.9949 -2.9949 -2.9843 -2.9843 -2.5334 -2.5334 -2.5309 -2.5309 3.5070 3.5070 3.7271 3.7271 3.9781 3.9781 4.0670 4.0670 k = 0.0000 0.3333-0.0000 ( 7480 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7251 -9.7251 -8.4542 -8.4542 -8.1968 -8.1968 -8.1086 -8.1086 -4.4461 -4.4461 -4.1849 -4.1849 -4.1545 -4.1545 -4.1247 -4.1247 -4.0509 -4.0509 -3.6992 -3.6992 -3.2848 -3.2848 -3.0532 -3.0532 -3.0153 -3.0153 -2.9872 -2.9872 -2.5194 -2.5194 -2.5171 -2.5171 3.5078 3.5078 3.7420 3.7420 3.9747 3.9747 4.0695 4.0695 k = 0.0000 0.3519-0.0000 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7133 -9.7133 -8.4696 -8.4696 -8.1989 -8.1989 -8.1087 -8.1087 -4.4514 -4.4514 -4.1888 -4.1888 -4.1456 -4.1456 -4.1302 -4.1302 -4.0360 -4.0360 -3.6795 -3.6795 -3.3099 -3.3099 -3.0568 -3.0568 -3.0348 -3.0348 -2.9898 -2.9898 -2.5064 -2.5064 -2.5043 -2.5043 3.5083 3.5083 3.7552 3.7552 3.9714 3.9714 4.0722 4.0722 k = 0.0000 0.3704-0.0000 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.7023 -9.7023 -8.4842 -8.4842 -8.2006 -8.2006 -8.1087 -8.1087 -4.4561 -4.4561 -4.1941 -4.1941 -4.1362 -4.1362 -4.1344 -4.1344 -4.0214 -4.0214 -3.6599 -3.6599 -3.3355 -3.3355 -3.0599 -3.0599 -3.0529 -3.0529 -2.9922 -2.9922 -2.4947 -2.4947 -2.4928 -2.4928 3.5087 3.5087 3.7666 3.7666 3.9684 3.9684 4.0751 4.0751 k = 0.0000 0.3889-0.0000 ( 7484 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.6921 -9.6921 -8.4976 -8.4976 -8.2019 -8.2019 -8.1088 -8.1088 -4.4601 -4.4601 -4.1994 -4.1994 -4.1401 -4.1401 -4.1251 -4.1251 -4.0076 -4.0076 -3.6405 -3.6405 -3.3612 -3.3612 -3.0699 -3.0699 -3.0620 -3.0620 -2.9942 -2.9942 -2.4842 -2.4842 -2.4825 -2.4825 3.5090 3.5090 3.7763 3.7763 3.9657 3.9657 4.0781 4.0781 k = 0.0000 0.4074-0.0000 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6826 -28.6826 -9.6831 -9.6831 -8.5096 -8.5096 -8.2031 -8.2031 -8.1089 -8.1089 -4.4634 -4.4634 -4.2041 -4.2041 -4.1442 -4.1442 -4.1159 -4.1159 -3.9951 -3.9951 -3.6210 -3.6210 -3.3869 -3.3869 -3.0845 -3.0845 -3.0642 -3.0642 -2.9960 -2.9960 -2.4751 -2.4751 -2.4736 -2.4736 3.5092 3.5092 3.7842 3.7842 3.9633 3.9633 4.0811 4.0811 k = 0.0000 0.4259-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6826 -28.6826 -9.6754 -9.6754 -8.5198 -8.5198 -8.2039 -8.2039 -8.1089 -8.1089 -4.4662 -4.4662 -4.2082 -4.2082 -4.1477 -4.1477 -4.1079 -4.1079 -3.9842 -3.9842 -3.6014 -3.6014 -3.4122 -3.4122 -3.0969 -3.0969 -3.0660 -3.0660 -2.9975 -2.9975 -2.4675 -2.4675 -2.4662 -2.4662 3.5093 3.5093 3.7905 3.7905 3.9613 3.9613 4.0839 4.0839 k = 0.0000 0.4444-0.0000 ( 7524 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6692 -9.6692 -8.5281 -8.5281 -8.2046 -8.2046 -8.1090 -8.1090 -4.4683 -4.4683 -4.2114 -4.2114 -4.1504 -4.1504 -4.1014 -4.1014 -3.9752 -3.9752 -3.5817 -3.5817 -3.4368 -3.4368 -3.1070 -3.1070 -3.0673 -3.0673 -2.9987 -2.9987 -2.4616 -2.4616 -2.4604 -2.4604 3.5093 3.5093 3.7952 3.7952 3.9597 3.9597 4.0864 4.0864 k = 0.0000 0.4630-0.0000 ( 7516 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6647 -9.6647 -8.5341 -8.5341 -8.2050 -8.2050 -8.1090 -8.1090 -4.4699 -4.4699 -4.2137 -4.2137 -4.1524 -4.1524 -4.0966 -4.0966 -3.9686 -3.9686 -3.5622 -3.5622 -3.4601 -3.4601 -3.1143 -3.1143 -3.0682 -3.0682 -2.9995 -2.9995 -2.4573 -2.4573 -2.4562 -2.4562 3.5094 3.5094 3.7986 3.7986 3.9585 3.9585 4.0882 4.0882 k = 0.0000 0.4815-0.0000 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6619 -9.6619 -8.5378 -8.5378 -8.2053 -8.2053 -8.1090 -8.1090 -4.4708 -4.4708 -4.2152 -4.2152 -4.1535 -4.1535 -4.0936 -4.0936 -3.9645 -3.9645 -3.5442 -3.5442 -3.4804 -3.4804 -3.1187 -3.1187 -3.0687 -3.0687 -3.0000 -3.0000 -2.4546 -2.4546 -2.4537 -2.4537 3.5094 3.5094 3.8005 3.8005 3.9578 3.9578 4.0894 4.0894 k = 0.0000 0.5000-0.0000 ( 7528 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6610 -9.6610 -8.5390 -8.5390 -8.2054 -8.2054 -8.1090 -8.1090 -4.4711 -4.4711 -4.2157 -4.2157 -4.1540 -4.1540 -4.0926 -4.0926 -3.9631 -3.9631 -3.5347 -3.5347 -3.4907 -3.4907 -3.1203 -3.1203 -3.0689 -3.0689 -3.0002 -3.0002 -2.4538 -2.4538 -2.4528 -2.4528 3.5094 3.5094 3.8012 3.8012 3.9575 3.9575 4.0898 4.0898 k = 0.0000 0.5000-0.0000 ( 7528 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6610 -9.6610 -8.5390 -8.5390 -8.2054 -8.2054 -8.1090 -8.1090 -4.4711 -4.4711 -4.2157 -4.2157 -4.1540 -4.1540 -4.0926 -4.0926 -3.9631 -3.9631 -3.5347 -3.5347 -3.4907 -3.4907 -3.1203 -3.1203 -3.0689 -3.0689 -3.0002 -3.0002 -2.4538 -2.4538 -2.4528 -2.4528 3.5094 3.5094 3.8012 3.8012 3.9575 3.9575 4.0898 4.0898 k = 0.0185 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6826 -28.6826 -9.6604 -9.6604 -8.5406 -8.5370 -8.2080 -8.2035 -8.1095 -8.1095 -4.4724 -4.4705 -4.2233 -4.2141 -4.1608 -4.1560 -4.0904 -4.0848 -3.9634 -3.9581 -3.5409 -3.5302 -3.4913 -3.4909 -3.1207 -3.1204 -3.0737 -3.0614 -2.9992 -2.9989 -2.4543 -2.4543 -2.4522 -2.4521 3.5046 3.5159 3.7976 3.8047 3.9510 3.9637 4.0864 4.0932 k = 0.0370 0.5000-0.0000 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6588 -9.6588 -8.5417 -8.5346 -8.2115 -8.2026 -8.1109 -8.1109 -4.4746 -4.4708 -4.2362 -4.2201 -4.1715 -4.1640 -4.0815 -4.0713 -3.9588 -3.9486 -3.5486 -3.5274 -3.4928 -3.4920 -3.1229 -3.1201 -3.0743 -3.0530 -2.9958 -2.9955 -2.4568 -2.4567 -2.4494 -2.4490 3.5016 3.5241 3.7940 3.8083 3.9444 3.9691 4.0828 4.0971 k = 0.0556 0.5000-0.0000 ( 7518 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6562 -9.6562 -8.5424 -8.5318 -8.2158 -8.2026 -8.1133 -8.1132 -4.4776 -4.4719 -4.2530 -4.2344 -4.1804 -4.1741 -4.0705 -4.0571 -3.9490 -3.9352 -3.5575 -3.5265 -3.4952 -3.4940 -3.1266 -3.1187 -3.0706 -3.0449 -2.9909 -2.9887 -2.4611 -2.4609 -2.4445 -2.4439 3.5005 3.5336 3.7903 3.8119 3.9382 3.9734 4.0789 4.1017 k = 0.0741 0.5000-0.0000 ( 7514 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6525 -9.6524 -8.5426 -8.5286 -8.2208 -8.2036 -8.1166 -8.1162 -4.4814 -4.4737 -4.2728 -4.2543 -4.1875 -4.1849 -4.0593 -4.0443 -3.9345 -3.9184 -3.5674 -3.5275 -3.4983 -3.4968 -3.1310 -3.1160 -3.0636 -3.0380 -2.9843 -2.9787 -2.4670 -2.4667 -2.4377 -2.4369 3.5012 3.5445 3.7862 3.8153 3.9326 3.9763 4.0747 4.1077 k = 0.0926 0.5000-0.0000 ( 7514 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6478 -9.6477 -8.5425 -8.5250 -8.2266 -8.2056 -8.1208 -8.1199 -4.4860 -4.4763 -4.2943 -4.2769 -4.1961 -4.1943 -4.0485 -4.0331 -3.9162 -3.8989 -3.5781 -3.5305 -3.5022 -3.5004 -3.1349 -3.1121 -3.0547 -3.0322 -2.9760 -2.9659 -2.4744 -2.4740 -2.4291 -2.4281 3.5036 3.5561 3.7816 3.8184 3.9282 3.9779 4.0703 4.1152 k = 0.1111 0.5000-0.0000 ( 7506 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6421 -9.6421 -8.5419 -8.5211 -8.2330 -8.2088 -8.1258 -8.1242 -4.4912 -4.4796 -4.3168 -4.3005 -4.2077 -4.2017 -4.0380 -4.0230 -3.8953 -3.8777 -3.5895 -3.5353 -3.5067 -3.5048 -3.1378 -3.1069 -3.0449 -3.0271 -2.9658 -2.9510 -2.4833 -2.4827 -2.4187 -2.4177 3.5076 3.5683 3.7763 3.8209 3.9254 3.9782 4.0659 4.1244 k = 0.1296 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6355 -9.6355 -8.5409 -8.5169 -8.2401 -8.2130 -8.1316 -8.1289 -4.4971 -4.4836 -4.3396 -4.3242 -4.2198 -4.2099 -4.0276 -4.0134 -3.8728 -3.8552 -3.6011 -3.5418 -3.5119 -3.5097 -3.1394 -3.1008 -3.0347 -3.0226 -2.9537 -2.9347 -2.4934 -2.4927 -2.4069 -2.4058 3.5131 3.5802 3.7702 3.8228 3.9246 3.9777 4.0618 4.1352 k = 0.1481 0.5000-0.0000 ( 7494 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.6280 -9.6280 -8.5395 -8.5125 -8.2478 -8.2184 -8.1381 -8.1340 -4.5036 -4.4882 -4.3624 -4.3477 -4.2323 -4.2188 -4.0171 -4.0038 -3.8497 -3.8322 -3.6130 -3.5498 -3.5176 -3.5152 -3.1396 -3.0940 -3.0249 -3.0182 -2.9399 -2.9174 -2.5047 -2.5039 -2.3938 -2.3927 3.5197 3.5913 3.7633 3.8242 3.9262 3.9768 4.0583 4.1473 k = 0.1667 0.5000-0.0000 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6198 -9.6197 -8.5379 -8.5079 -8.2560 -8.2249 -8.1452 -8.1394 -4.5106 -4.4934 -4.3847 -4.3706 -4.2449 -4.2284 -4.0064 -3.9941 -3.8265 -3.8091 -3.6247 -3.5591 -3.5237 -3.5212 -3.1385 -3.0867 -3.0156 -3.0140 -2.9243 -2.8996 -2.5169 -2.5160 -2.3796 -2.3785 3.5272 3.6005 3.7558 3.8258 3.9300 3.9760 4.0556 4.1604 k = 0.1852 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6108 -9.6108 -8.5359 -8.5031 -8.2647 -8.2324 -8.1527 -8.1449 -4.5180 -4.4990 -4.4064 -4.3926 -4.2576 -4.2385 -3.9953 -3.9840 -3.8038 -3.7862 -3.6360 -3.5695 -3.5302 -3.5276 -3.1361 -3.0792 -3.0099 -3.0072 -2.9074 -2.8814 -2.5300 -2.5289 -2.3645 -2.3634 3.5350 3.6070 3.7479 3.8283 3.9360 3.9756 4.0541 4.1741 k = 0.2037 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6012 -9.6012 -8.5336 -8.4984 -8.2737 -8.2409 -8.1606 -8.1506 -4.5257 -4.5051 -4.4273 -4.4137 -4.2702 -4.2490 -3.9839 -3.9734 -3.7820 -3.7637 -3.6467 -3.5807 -3.5369 -3.5342 -3.1328 -3.0717 -3.0060 -2.9996 -2.8895 -2.8630 -2.5436 -2.5423 -2.3487 -2.3476 3.5425 3.6098 3.7402 3.8328 3.9436 3.9761 4.0540 4.1882 k = 0.2222 0.5000-0.0000 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5911 -9.5911 -8.5311 -8.4937 -8.2830 -8.2501 -8.1688 -8.1564 -4.5337 -4.5116 -4.4473 -4.4336 -4.2826 -4.2597 -3.9722 -3.9625 -3.7617 -3.7419 -3.6562 -3.5924 -3.5437 -3.5409 -3.1285 -3.0645 -3.0023 -2.9930 -2.8708 -2.8448 -2.5576 -2.5561 -2.3324 -2.3315 3.5487 3.6085 3.7338 3.8395 3.9524 3.9774 4.0559 4.2022 k = 0.2407 0.5000-0.0000 ( 7516 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5806 -9.5805 -8.5285 -8.4893 -8.2923 -8.2599 -8.1772 -8.1624 -4.5417 -4.5184 -4.4661 -4.4524 -4.2945 -4.2705 -3.9602 -3.9512 -3.7437 -3.7211 -3.6636 -3.6045 -3.5505 -3.5477 -3.1236 -3.0578 -2.9989 -2.9873 -2.8518 -2.8267 -2.5716 -2.5700 -2.3160 -2.3151 3.5528 3.6032 3.7296 3.8484 3.9619 3.9798 4.0599 4.2158 k = 0.2593 0.5000-0.0000 ( 7510 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5697 -9.5697 -8.5257 -8.4852 -8.3014 -8.2701 -8.1856 -8.1684 -4.5498 -4.5255 -4.4838 -4.4700 -4.3058 -4.2811 -3.9480 -3.9397 -3.7300 -3.7015 -3.6672 -3.6166 -3.5571 -3.5545 -3.1182 -3.0519 -2.9957 -2.9826 -2.8327 -2.8090 -2.5855 -2.5838 -2.2995 -2.2987 3.5537 3.5945 3.7287 3.8588 3.9720 3.9830 4.0665 4.2287 k = 0.2778 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5587 -9.5587 -8.5230 -8.4817 -8.3101 -8.2804 -8.1940 -8.1746 -4.5579 -4.5330 -4.5000 -4.4862 -4.3164 -4.2916 -3.9356 -3.9280 -3.7227 -3.6834 -3.6647 -3.6282 -3.5636 -3.5611 -3.1125 -3.0468 -2.9929 -2.9788 -2.8139 -2.7919 -2.5990 -2.5972 -2.2833 -2.2826 3.5511 3.5832 3.7317 3.8694 3.9823 3.9873 4.0760 4.2406 k = 0.2963 0.5000-0.0000 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5477 -9.5477 -8.5202 -8.4789 -8.3182 -8.2905 -8.2022 -8.1808 -4.5657 -4.5407 -4.5148 -4.5011 -4.3263 -4.3017 -3.9233 -3.9163 -3.7220 -3.6685 -3.6561 -3.6379 -3.5698 -3.5674 -3.1066 -3.0428 -2.9904 -2.9761 -2.7957 -2.7754 -2.6120 -2.6100 -2.2674 -2.2669 3.5451 3.5701 3.7385 3.8793 3.9923 3.9927 4.0883 4.2515 k = 0.3148 0.5000-0.0000 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5369 -9.5368 -8.5176 -8.4770 -8.3253 -8.3003 -8.2102 -8.1872 -4.5733 -4.5488 -4.5278 -4.5147 -4.3352 -4.3114 -3.9112 -3.9047 -3.7250 -3.6632 -3.6442 -3.6391 -3.5754 -3.5733 -3.1007 -3.0400 -2.9882 -2.9743 -2.7782 -2.7598 -2.6240 -2.6221 -2.2523 -2.2519 3.5365 3.5561 3.7484 3.8876 3.9980 4.0032 4.1034 4.2611 k = 0.3333 0.5000-0.0000 ( 7510 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5263 -9.5263 -8.5152 -8.4763 -8.3313 -8.3095 -8.2178 -8.1937 -4.5804 -4.5574 -4.5388 -4.5268 -4.3433 -4.3206 -3.8993 -3.8935 -3.7293 -3.6703 -3.6318 -3.6293 -3.5803 -3.5785 -3.0949 -3.0383 -2.9863 -2.9734 -2.7617 -2.7452 -2.6351 -2.6332 -2.2380 -2.2376 3.5262 3.5417 3.7605 3.8939 4.0043 4.0136 4.1210 4.2695 k = 0.3519 0.5000-0.0000 ( 7498 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5162 -9.5161 -8.5130 -8.4767 -8.3359 -8.3177 -8.2249 -8.2003 -4.5871 -4.5662 -4.5480 -4.5376 -4.3503 -4.3292 -3.8879 -3.8827 -3.7337 -3.6801 -3.6204 -3.6184 -3.5839 -3.5827 -3.0894 -3.0379 -2.9846 -2.9732 -2.7463 -2.7318 -2.6450 -2.6432 -2.2246 -2.2244 3.5152 3.5276 3.7740 3.8981 4.0110 4.0236 4.1405 4.2768 k = 0.3704 0.5000-0.0000 ( 7494 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5067 -9.5067 -8.5111 -8.4782 -8.3392 -8.3249 -8.2313 -8.2068 -4.5931 -4.5750 -4.5555 -4.5471 -4.3564 -4.3371 -3.8772 -3.8726 -3.7376 -3.6900 -3.6114 -3.6104 -3.5849 -3.5849 -3.0841 -3.0386 -2.9832 -2.9737 -2.7323 -2.7197 -2.6537 -2.6521 -2.2125 -2.2123 3.5042 3.5141 3.7881 3.9002 4.0181 4.0329 4.1614 4.2831 k = 0.3889 0.5000-0.0000 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4981 -9.4981 -8.5095 -8.4807 -8.3413 -8.3309 -8.2368 -8.2132 -4.5985 -4.5832 -4.5617 -4.5552 -4.3614 -4.3443 -3.8674 -3.8633 -3.7408 -3.6995 -3.6071 -3.6068 -3.5832 -3.5819 -3.0793 -3.0403 -2.9820 -2.9745 -2.7198 -2.7090 -2.6611 -2.6597 -2.2016 -2.2015 3.4937 3.5017 3.8023 3.9004 4.0252 4.0410 4.1831 4.2884 k = 0.4074 0.5000-0.0000 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4904 -9.4904 -8.5082 -8.4839 -8.3425 -8.3356 -8.2414 -8.2196 -4.6030 -4.5906 -4.5669 -4.5621 -4.3654 -4.3508 -3.8586 -3.8552 -3.7430 -3.7083 -3.6075 -3.6066 -3.5781 -3.5762 -3.0750 -3.0426 -2.9811 -2.9756 -2.7089 -2.6999 -2.6672 -2.6661 -2.1923 -2.1922 3.4843 3.4906 3.8161 3.8991 4.0322 4.0478 4.2049 4.2929 k = 0.4259 0.5000-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4839 -9.4839 -8.5069 -8.4875 -8.3430 -8.3391 -8.2447 -8.2256 -4.6066 -4.5969 -4.5711 -4.5677 -4.3683 -4.3564 -3.8510 -3.8483 -3.7443 -3.7163 -3.6091 -3.6081 -3.5720 -3.5702 -3.0711 -3.0455 -2.9805 -2.9767 -2.6998 -2.6924 -2.6719 -2.6712 -2.1844 -2.1844 3.4763 3.4811 3.8293 3.8962 4.0390 4.0531 4.2263 4.2967 k = 0.4444 0.5000-0.0000 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4787 -9.4787 -8.5057 -8.4912 -8.3433 -8.3414 -8.2466 -8.2312 -4.6092 -4.6021 -4.5744 -4.5720 -4.3702 -4.3611 -3.8449 -3.8428 -3.7445 -3.7233 -3.6107 -3.6099 -3.5666 -3.5651 -3.0675 -3.0486 -2.9800 -2.9776 -2.6926 -2.6868 -2.6754 -2.6751 -2.1782 -2.1782 3.4699 3.4735 3.8416 3.8921 4.0451 4.0568 4.2467 4.2998 k = 0.4630 0.5000-0.0000 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4749 -9.4748 -8.5042 -8.4947 -8.3434 -8.3428 -8.2472 -8.2363 -4.6109 -4.6062 -4.5766 -4.5752 -4.3712 -4.3650 -3.8403 -3.8388 -3.7436 -3.7294 -3.6120 -3.6114 -3.5624 -3.5614 -3.0643 -3.0518 -2.9797 -2.9784 -2.6874 -2.6833 -2.6775 -2.6775 -2.1738 -2.1737 3.4654 3.4677 3.8529 3.8866 4.0504 4.0587 4.2655 4.3019 k = 0.4815 0.5000-0.0000 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4725 -9.4725 -8.5025 -8.4978 -8.3436 -8.3434 -8.2463 -8.2407 -4.6114 -4.6091 -4.5779 -4.5772 -4.3711 -4.3680 -3.8373 -3.8366 -3.7417 -3.7346 -3.6127 -3.6124 -3.5598 -3.5592 -3.0612 -3.0550 -2.9795 -2.9789 -2.6845 -2.6826 -2.6781 -2.6780 -2.1711 -2.1711 3.4629 3.4640 3.8631 3.8800 4.0546 4.0590 4.2823 4.3021 k = 0.5000 0.5000-0.0000 ( 7452 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6829 -28.6829 -28.6826 -28.6826 -9.4717 -9.4717 -8.5003 -8.5003 -8.3436 -8.3436 -8.2440 -8.2440 -4.6108 -4.6108 -4.5781 -4.5781 -4.3700 -4.3700 -3.8360 -3.8360 -3.7386 -3.7386 -3.6129 -3.6129 -3.5587 -3.5587 -3.0581 -3.0581 -2.9792 -2.9792 -2.6832 -2.6832 -2.6779 -2.6779 -2.1701 -2.1701 3.4624 3.4624 3.8721 3.8721 4.0576 4.0576 4.2957 4.2957 k = 0.5000 0.5000-0.0000 ( 7452 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6829 -28.6829 -28.6826 -28.6826 -9.4717 -9.4717 -8.5003 -8.5003 -8.3436 -8.3436 -8.2440 -8.2440 -4.6108 -4.6108 -4.5781 -4.5781 -4.3700 -4.3700 -3.8360 -3.8360 -3.7386 -3.7386 -3.6129 -3.6129 -3.5587 -3.5587 -3.0581 -3.0581 -2.9792 -2.9792 -2.6832 -2.6832 -2.6779 -2.6779 -2.1701 -2.1701 3.4624 3.4624 3.8721 3.8721 4.0576 4.0576 4.2957 4.2957 k = 0.4872 0.4872-0.0000 ( 7480 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4725 -9.4725 -8.5025 -8.4978 -8.3435 -8.3435 -8.2462 -8.2407 -4.6114 -4.6091 -4.5779 -4.5772 -4.3711 -4.3681 -3.8372 -3.8366 -3.7416 -3.7347 -3.6127 -3.6125 -3.5597 -3.5592 -3.0611 -3.0550 -2.9794 -2.9789 -2.6843 -2.6826 -2.6782 -2.6780 -2.1710 -2.1710 3.4628 3.4639 3.8633 3.8798 4.0547 4.0590 4.2828 4.3011 k = 0.4744 0.4744-0.0000 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4747 -9.4747 -8.5040 -8.4948 -8.3432 -8.3431 -8.2473 -8.2364 -4.6109 -4.6064 -4.5767 -4.5753 -4.3712 -4.3652 -3.8401 -3.8387 -3.7436 -3.7297 -3.6119 -3.6114 -3.5623 -3.5613 -3.0640 -3.0519 -2.9795 -2.9785 -2.6858 -2.6824 -2.6789 -2.6785 -2.1736 -2.1736 3.4653 3.4675 3.8534 3.8863 4.0504 4.0589 4.2672 4.2981 k = 0.4615 0.4615-0.0000 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4785 -9.4785 -8.5051 -8.4914 -8.3427 -8.3423 -8.2470 -8.2313 -4.6092 -4.6026 -4.5745 -4.5722 -4.3704 -4.3614 -3.8447 -3.8426 -3.7446 -3.7238 -3.6105 -3.6097 -3.5665 -3.5649 -3.0670 -3.0488 -2.9795 -2.9781 -2.6876 -2.6828 -2.6799 -2.6795 -2.1779 -2.1779 3.4696 3.4730 3.8425 3.8916 4.0448 4.0574 4.2498 4.2930 k = 0.4487 0.4487-0.0000 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4836 -9.4836 -8.5055 -8.4876 -8.3420 -8.3411 -8.2457 -8.2255 -4.6065 -4.5979 -4.5714 -4.5681 -4.3687 -4.3567 -3.8510 -3.8481 -3.7447 -3.7173 -3.6082 -3.6073 -3.5721 -3.5701 -3.0700 -3.0455 -2.9793 -2.9777 -2.6896 -2.6838 -2.6810 -2.6808 -2.1839 -2.1839 3.4758 3.4804 3.8308 3.8958 4.0379 4.0544 4.2311 4.2873 k = 0.4359 0.4359-0.0000 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4902 -9.4902 -8.5053 -8.4835 -8.3410 -8.3393 -8.2432 -8.2192 -4.6027 -4.5924 -4.5673 -4.5627 -4.3660 -4.3511 -3.8589 -3.8553 -3.7441 -3.7103 -3.6051 -3.6038 -3.5791 -3.5766 -3.0730 -3.0422 -2.9790 -2.9773 -2.6919 -2.6855 -2.6825 -2.6822 -2.1915 -2.1915 3.4836 3.4894 3.8183 3.8986 4.0299 4.0500 4.2112 4.2813 k = 0.4231 0.4231-0.0000 ( 7506 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4981 -9.4981 -8.5043 -8.4790 -8.3395 -8.3369 -8.2399 -8.2126 -4.5979 -4.5861 -4.5623 -4.5562 -4.3623 -4.3447 -3.8684 -3.8640 -3.7430 -3.7033 -3.6013 -3.5993 -3.5870 -3.5843 -3.0761 -3.0388 -2.9786 -2.9770 -2.6943 -2.6878 -2.6845 -2.6837 -2.2007 -2.2007 3.4930 3.5000 3.8052 3.9003 4.0208 4.0442 4.1906 4.2751 k = 0.4103 0.4103-0.0000 ( 7501 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5073 -9.5073 -8.5027 -8.4742 -8.3375 -8.3338 -8.2357 -8.2057 -4.5921 -4.5791 -4.5565 -4.5485 -4.3578 -4.3374 -3.8795 -3.8742 -3.7417 -3.6968 -3.6009 -3.5973 -3.5916 -3.5890 -3.0792 -3.0354 -2.9780 -2.9769 -2.6969 -2.6905 -2.6868 -2.6853 -2.2115 -2.2114 3.5035 3.5119 3.7916 3.9007 4.0109 4.0372 4.1695 4.2686 k = 0.3974 0.3974-0.0000 ( 7495 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5177 -9.5177 -8.5002 -8.4690 -8.3349 -8.3301 -8.2309 -8.1989 -4.5854 -4.5714 -4.5498 -4.5397 -4.3523 -4.3294 -3.8918 -3.8858 -3.7406 -3.6915 -3.6103 -3.6062 -3.5861 -3.5818 -3.0824 -3.0319 -2.9773 -2.9769 -2.6995 -2.6935 -2.6893 -2.6872 -2.2237 -2.2236 3.5150 3.5248 3.7777 3.8998 4.0005 4.0292 4.1481 4.2620 k = 0.3846 0.3846-0.0000 ( 7503 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5292 -9.5291 -8.4970 -8.4636 -8.3316 -8.3257 -8.2257 -8.1920 -4.5779 -4.5632 -4.5424 -4.5299 -4.3458 -4.3205 -3.9055 -3.8985 -3.7399 -3.6879 -3.6223 -3.6179 -3.5773 -3.5705 -3.0856 -3.0284 -2.9772 -2.9765 -2.7022 -2.6967 -2.6920 -2.6893 -2.2373 -2.2372 3.5272 3.5384 3.7638 3.8975 3.9897 4.0202 4.1268 4.2550 k = 0.3718 0.3718-0.0000 ( 7507 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5417 -9.5416 -8.4931 -8.4578 -8.3276 -8.3206 -8.2201 -8.1853 -4.5696 -4.5544 -4.5343 -4.5191 -4.3385 -4.3110 -3.9202 -3.9124 -3.7400 -3.6863 -3.6356 -3.6309 -3.5665 -3.5563 -3.0889 -3.0248 -2.9777 -2.9755 -2.7049 -2.7002 -2.6948 -2.6916 -2.2521 -2.2521 3.5396 3.5524 3.7499 3.8937 3.9792 4.0107 4.1058 4.2476 k = 0.3590 0.3590-0.0000 ( 7505 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5551 -9.5550 -8.4883 -8.4517 -8.3227 -8.3149 -8.2142 -8.1788 -4.5606 -4.5451 -4.5255 -4.5076 -4.3302 -4.3007 -3.9359 -3.9273 -3.7412 -3.6869 -3.6498 -3.6447 -3.5537 -3.5395 -3.0920 -3.0213 -2.9784 -2.9745 -2.7077 -2.7037 -2.6976 -2.6940 -2.2682 -2.2682 3.5518 3.5662 3.7363 3.8881 3.9695 4.0010 4.0852 4.2397 k = 0.3462 0.3462-0.0000 ( 7507 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5693 -9.5692 -8.4828 -8.4453 -8.3171 -8.3085 -8.2083 -8.1726 -4.5510 -4.5353 -4.5161 -4.4954 -4.3210 -4.2898 -3.9523 -3.9430 -3.7438 -3.6900 -3.6647 -3.6591 -3.5389 -3.5203 -3.0950 -3.0178 -2.9794 -2.9734 -2.7104 -2.7073 -2.7003 -2.6965 -2.2854 -2.2854 3.5635 3.5795 3.7231 3.8806 3.9611 3.9914 4.0654 4.2309 k = 0.3333 0.3333-0.0000 ( 7521 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5842 -9.5840 -8.4765 -8.4386 -8.3107 -8.3016 -8.2023 -8.1667 -4.5408 -4.5250 -4.5062 -4.4828 -4.3110 -4.2783 -3.9694 -3.9593 -3.7481 -3.6962 -3.6801 -3.6731 -3.5222 -3.4990 -3.0977 -3.0143 -2.9806 -2.9723 -2.7133 -2.7109 -2.7030 -2.6991 -2.3036 -2.3036 3.5742 3.5916 3.7106 3.8709 3.9545 3.9824 4.0466 4.2211 k = 0.3205 0.3205-0.0000 ( 7507 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5996 -9.5994 -8.4695 -8.4317 -8.3036 -8.2941 -8.1963 -8.1612 -4.5301 -4.5143 -4.4958 -4.4698 -4.3001 -4.2663 -3.9870 -3.9761 -3.7543 -3.7064 -3.6955 -3.6857 -3.5037 -3.4759 -3.1001 -3.0108 -2.9820 -2.9710 -2.7162 -2.7144 -2.7054 -2.7017 -2.3227 -2.3227 3.5834 3.6020 3.6987 3.8591 3.9502 3.9744 4.0289 4.2101 k = 0.3077 0.3077-0.0000 ( 7519 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.6155 -9.6153 -8.4619 -8.4245 -8.2957 -8.2860 -8.1904 -8.1561 -4.5189 -4.5031 -4.4851 -4.4566 -4.2884 -4.2539 -4.0050 -3.9933 -3.7628 -3.7207 -3.7107 -3.6966 -3.4835 -3.4514 -3.1020 -3.0074 -2.9835 -2.9698 -2.7191 -2.7178 -2.7076 -2.7042 -2.3426 -2.3425 3.5908 3.6102 3.6878 3.8453 3.9480 3.9678 4.0126 4.1976 k = 0.2949 0.2949-0.0000 ( 7515 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.6316 -9.6314 -8.4537 -8.4171 -8.2872 -8.2775 -8.1846 -8.1514 -4.5074 -4.4915 -4.4741 -4.4434 -4.2759 -4.2411 -4.0231 -4.0108 -3.7738 -3.7375 -3.7253 -3.7071 -3.4618 -3.4257 -3.1034 -3.0040 -2.9850 -2.9685 -2.7220 -2.7212 -2.7097 -2.7067 -2.3632 -2.3631 3.5961 3.6156 3.6778 3.8299 3.9477 3.9629 3.9981 4.1838 k = 0.2821 0.2821-0.0000 ( 7515 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.6480 -9.6478 -8.4450 -8.4096 -8.2782 -8.2686 -8.1790 -8.1472 -4.4956 -4.4797 -4.4630 -4.4302 -4.2628 -4.2280 -4.0414 -4.0283 -3.7873 -3.7555 -3.7391 -3.7183 -3.4389 -3.3990 -3.1041 -3.0007 -2.9865 -2.9672 -2.7249 -2.7243 -2.7115 -2.7092 -2.3843 -2.3843 3.5991 3.6180 3.6687 3.8132 3.9487 3.9601 3.9859 4.1689 k = 0.2692 0.2692-0.0000 ( 7499 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6827 -28.6827 -9.6645 -9.6642 -8.4358 -8.4020 -8.2687 -8.2593 -8.1735 -8.1433 -4.4835 -4.4675 -4.4517 -4.4171 -4.2491 -4.2147 -4.0595 -4.0457 -3.8028 -3.7742 -3.7524 -3.7305 -3.4148 -3.3715 -3.1040 -2.9975 -2.9877 -2.9659 -2.7277 -2.7272 -2.7133 -2.7115 -2.4060 -2.4059 3.5998 3.6174 3.6605 3.7953 3.9498 3.9592 3.9773 4.1530 k = 0.2564 0.2564-0.0000 ( 7499 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6827 -28.6827 -9.6809 -9.6807 -8.4263 -8.3943 -8.2587 -8.2498 -8.1681 -8.1397 -4.4713 -4.4552 -4.4404 -4.4042 -4.2350 -4.2014 -4.0775 -4.0628 -3.8198 -3.7932 -3.7657 -3.7439 -3.3899 -3.3436 -3.1032 -2.9948 -2.9883 -2.9646 -2.7303 -2.7300 -2.7149 -2.7139 -2.4279 -2.4279 3.5984 3.6142 3.6526 3.7765 3.9486 3.9602 3.9743 4.1368 k = 0.2436 0.2436-0.0000 ( 7499 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6827 -28.6827 -9.6972 -9.6970 -8.4166 -8.3866 -8.2484 -8.2400 -8.1630 -8.1366 -4.4591 -4.4429 -4.4291 -4.3916 -4.2205 -4.1882 -4.0951 -4.0796 -3.8377 -3.8124 -3.7791 -3.7583 -3.3644 -3.3155 -3.1016 -2.9934 -2.9873 -2.9633 -2.7328 -2.7325 -2.7165 -2.7161 -2.4501 -2.4501 3.5949 3.6089 3.6447 3.7570 3.9448 3.9626 3.9768 4.1207 k = 0.2308 0.2308-0.0000 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7133 -9.7131 -8.4067 -8.3790 -8.2378 -8.2301 -8.1580 -8.1337 -4.4468 -4.4305 -4.4179 -4.3794 -4.2060 -4.1753 -4.1122 -4.0956 -3.8561 -3.8314 -3.7930 -3.7737 -3.3384 -3.2875 -3.0990 -2.9933 -2.9848 -2.9619 -2.7350 -2.7348 -2.7183 -2.7181 -2.4725 -2.4724 3.5898 3.6022 3.6364 3.7368 3.9407 3.9659 3.9824 4.1054 k = 0.2179 0.2179-0.0000 ( 7477 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7290 -9.7288 -8.3967 -8.3714 -8.2271 -8.2200 -8.1532 -8.1312 -4.4348 -4.4182 -4.4069 -4.3675 -4.1915 -4.1634 -4.1286 -4.1104 -3.8745 -3.8502 -3.8075 -3.7898 -3.3124 -3.2600 -3.0954 -2.9934 -2.9815 -2.9605 -2.7370 -2.7368 -2.7204 -2.7197 -2.4948 -2.4947 3.5832 3.5943 3.6278 3.7162 3.9378 3.9696 3.9893 4.0914 k = 0.2051 0.2051-0.0000 ( 7485 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7443 -9.7442 -8.3868 -8.3641 -8.2163 -8.2100 -8.1486 -8.1289 -4.4229 -4.4062 -4.3962 -4.3561 -4.1780 -4.1541 -4.1435 -4.1220 -3.8927 -3.8685 -3.8226 -3.8067 -3.2864 -3.2333 -3.0907 -2.9932 -2.9780 -2.9590 -2.7387 -2.7385 -2.7225 -2.7214 -2.5170 -2.5170 3.5756 3.5854 3.6186 3.6952 3.9366 3.9731 3.9965 4.0794 k = 0.1923 0.1923-0.0000 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7591 -9.7590 -8.3771 -8.3570 -8.2056 -8.2000 -8.1441 -8.1268 -4.4114 -4.3945 -4.3858 -4.3452 -4.1703 -4.1537 -4.1519 -4.1245 -3.9104 -3.8862 -3.8382 -3.8241 -3.2609 -3.2079 -3.0847 -2.9927 -2.9743 -2.9574 -2.7402 -2.7400 -2.7245 -2.7231 -2.5389 -2.5389 3.5671 3.5759 3.6091 3.6741 3.9372 3.9761 4.0036 4.0697 k = 0.1795 0.1795-0.0000 ( 7471 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.7734 -9.7732 -8.3676 -8.3501 -8.1949 -8.1901 -8.1399 -8.1249 -4.4004 -4.3833 -4.3758 -4.3349 -4.1785 -4.1626 -4.1437 -4.1171 -3.9274 -3.9032 -3.8542 -3.8417 -3.2362 -3.1844 -3.0771 -2.9916 -2.9705 -2.9557 -2.7415 -2.7413 -2.7265 -2.7248 -2.5605 -2.5605 3.5581 3.5658 3.5991 3.6531 3.9396 3.9785 4.0103 4.0626 k = 0.1667 0.1667-0.0000 ( 7477 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3686 -28.6828 -28.6828 -28.6827 -28.6826 -9.7869 -9.7868 -8.3585 -8.3436 -8.1845 -8.1805 -8.1358 -8.1231 -4.3899 -4.3728 -4.3663 -4.3254 -4.1905 -4.1736 -4.1310 -4.1071 -3.9435 -3.9192 -3.8705 -3.8595 -3.2124 -3.1635 -3.0674 -2.9898 -2.9666 -2.9539 -2.7425 -2.7423 -2.7285 -2.7267 -2.5816 -2.5816 3.5489 3.5554 3.5885 3.6323 3.9437 3.9803 4.0163 4.0578 k = 0.1538 0.1538-0.0000 ( 7457 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.7997 -9.7996 -8.3498 -8.3373 -8.1744 -8.1711 -8.1319 -8.1214 -4.3802 -4.3629 -4.3574 -4.3168 -4.2018 -4.1841 -4.1181 -4.0969 -3.9584 -3.9342 -3.8869 -3.8771 -3.1901 -3.1458 -3.0555 -2.9873 -2.9625 -2.9519 -2.7433 -2.7431 -2.7304 -2.7285 -2.6021 -2.6020 3.5396 3.5451 3.5774 3.6120 3.9494 3.9821 4.0214 4.0550 k = 0.1410 0.1410-0.0000 ( 7449 PWs) bands (ev): -62.0407 -62.0407 -36.3685 -36.3685 -28.6826 -28.6826 -28.6826 -28.6826 -9.8117 -9.8117 -8.3417 -8.3315 -8.1647 -8.1621 -8.1282 -8.1198 -4.3712 -4.3540 -4.3492 -4.3095 -4.2116 -4.1936 -4.1057 -4.0872 -3.9721 -3.9480 -3.9033 -3.8945 -3.1694 -3.1313 -3.0415 -2.9839 -2.9584 -2.9497 -2.7439 -2.7437 -2.7323 -2.7305 -2.6218 -2.6217 3.5304 3.5349 3.5659 3.5924 3.9563 3.9844 4.0255 4.0533 k = 0.1282 0.1282-0.0000 ( 7465 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8229 -9.8229 -8.3341 -8.3262 -8.1556 -8.1535 -8.1248 -8.1182 -4.3630 -4.3460 -4.3420 -4.3038 -4.2192 -4.2016 -4.0941 -4.0782 -3.9843 -3.9606 -3.9195 -3.9114 -3.1508 -3.1199 -3.0260 -2.9796 -2.9543 -2.9474 -2.7443 -2.7442 -2.7341 -2.7324 -2.6406 -2.6405 3.5215 3.5251 3.5539 3.5736 3.9643 3.9874 4.0285 4.0522 k = 0.1154 0.1154-0.0000 ( 7463 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8332 -9.8331 -8.3273 -8.3212 -8.1470 -8.1455 -8.1216 -8.1167 -4.3557 -4.3392 -4.3359 -4.3003 -4.2241 -4.2079 -4.0833 -4.0702 -3.9949 -3.9717 -3.9352 -3.9276 -3.1344 -3.1108 -3.0099 -2.9744 -2.9502 -2.9449 -2.7446 -2.7445 -2.7358 -2.7344 -2.6583 -2.6582 3.5131 3.5159 3.5418 3.5559 3.9729 3.9913 4.0304 4.0509 k = 0.1026 0.1026-0.0000 ( 7459 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8425 -9.8425 -8.3212 -8.3167 -8.1391 -8.1380 -8.1187 -8.1151 -4.3492 -4.3334 -4.3310 -4.2993 -4.2261 -4.2122 -4.0736 -4.0633 -4.0037 -3.9814 -3.9502 -3.9430 -3.1204 -3.1034 -2.9940 -2.9683 -2.9462 -2.9423 -2.7448 -2.7447 -2.7375 -2.7362 -2.6749 -2.6747 3.5053 3.5074 3.5299 3.5395 3.9819 3.9960 4.0311 4.0491 k = 0.0897 0.0897-0.0000 ( 7477 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8508 -9.8508 -8.3158 -8.3127 -8.1319 -8.1313 -8.1161 -8.1137 -4.3436 -4.3289 -4.3274 -4.3004 -4.2255 -4.2146 -4.0653 -4.0578 -4.0108 -3.9896 -3.9643 -3.9573 -3.1088 -3.0974 -2.9791 -2.9615 -2.9423 -2.9396 -2.7449 -2.7449 -2.7390 -2.7381 -2.6901 -2.6899 3.4981 3.4997 3.5183 3.5246 3.9908 4.0014 4.0308 4.0466 k = 0.0769 0.0769-0.0000 ( 7469 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8581 -9.8581 -8.3111 -8.3092 -8.1256 -8.1252 -8.1138 -8.1123 -4.3388 -4.3254 -4.3251 -4.3031 -4.2228 -4.2153 -4.0585 -4.0537 -4.0159 -3.9961 -3.9771 -3.9702 -3.0995 -3.0924 -2.9656 -2.9544 -2.9387 -2.9369 -2.7449 -2.7449 -2.7404 -2.7397 -2.7038 -2.7036 3.4918 3.4929 3.5076 3.5114 3.9992 4.0069 4.0298 4.0434 k = 0.0641 0.0641-0.0000 ( 7479 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8643 -9.8643 -8.3073 -8.3061 -8.1201 -8.1200 -8.1118 -8.1110 -4.3347 -4.3237 -4.3229 -4.3065 -4.2192 -4.2145 -4.0538 -4.0511 -4.0188 -4.0012 -3.9883 -3.9817 -3.0923 -3.0882 -2.9538 -2.9473 -2.9354 -2.9343 -2.7449 -2.7449 -2.7416 -2.7412 -2.7157 -2.7156 3.4863 3.4870 3.4979 3.4999 4.0069 4.0123 4.0284 4.0398 k = 0.0513 0.0513-0.0000 ( 7471 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8694 -9.8694 -8.3042 -8.3036 -8.1156 -8.1156 -8.1102 -8.1099 -4.3312 -4.3230 -4.3214 -4.3101 -4.2152 -4.2127 -4.0512 -4.0501 -4.0194 -4.0048 -3.9976 -3.9915 -3.0868 -3.0848 -2.9440 -2.9407 -2.9325 -2.9319 -2.7449 -2.7449 -2.7426 -2.7425 -2.7258 -2.7257 3.4817 3.4822 3.4895 3.4904 4.0134 4.0171 4.0270 4.0362 k = 0.0385 0.0385-0.0000 ( 7483 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8734 -9.8734 -8.3019 -8.3016 -8.1121 -8.1120 -8.1090 -8.1089 -4.3282 -4.3226 -4.3206 -4.3135 -4.2116 -4.2105 -4.0506 -4.0502 -4.0184 -4.0073 -4.0047 -3.9994 -3.0829 -3.0821 -2.9365 -2.9351 -2.9301 -2.9298 -2.7449 -2.7448 -2.7435 -2.7435 -2.7340 -2.7338 3.4781 3.4784 3.4827 3.4830 4.0187 4.0210 4.0258 4.0327 k = 0.0256 0.0256-0.0000 ( 7489 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8763 -9.8763 -8.3002 -8.3001 -8.1096 -8.1095 -8.1082 -8.1081 -4.3257 -4.3223 -4.3205 -4.3166 -4.2087 -4.2084 -4.0511 -4.0510 -4.0164 -4.0094 -4.0092 -4.0053 -3.0804 -3.0801 -2.9311 -2.9307 -2.9284 -2.9282 -2.7449 -2.7449 -2.7441 -2.7441 -2.7399 -2.7398 3.4755 3.4756 3.4776 3.4776 4.0225 4.0239 4.0251 4.0298 k = 0.0128 0.0128-0.0000 ( 7497 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8780 -9.8780 -8.2993 -8.2992 -8.1080 -8.1080 -8.1077 -8.1076 -4.3235 -4.3219 -4.3208 -4.3191 -4.2069 -4.2068 -4.0518 -4.0518 -4.0142 -4.0117 -4.0108 -4.0093 -3.0789 -3.0789 -2.9279 -2.9279 -2.9273 -2.9272 -2.7450 -2.7450 -2.7444 -2.7444 -2.7434 -2.7434 3.4739 3.4740 3.4744 3.4745 4.0249 4.0251 4.0256 4.0275 k = 0.0000 0.0000 0.0000 ( 7497 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8786 -9.8786 -8.2989 -8.2989 -8.1075 -8.1075 -8.1075 -8.1075 -4.3214 -4.3214 -4.3214 -4.3214 -4.2063 -4.2063 -4.0521 -4.0521 -4.0120 -4.0120 -4.0120 -4.0120 -3.0785 -3.0785 -2.9269 -2.9269 -2.9269 -2.9269 -2.7452 -2.7452 -2.7445 -2.7445 -2.7445 -2.7445 3.4734 3.4734 3.4734 3.4734 4.0259 4.0259 4.0259 4.0259 k = 0.0000 0.0000 0.0000 ( 7497 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8786 -9.8786 -8.2989 -8.2989 -8.1075 -8.1075 -8.1075 -8.1075 -4.3214 -4.3214 -4.3214 -4.3214 -4.2063 -4.2063 -4.0521 -4.0521 -4.0120 -4.0120 -4.0120 -4.0120 -3.0785 -3.0785 -2.9269 -2.9269 -2.9269 -2.9269 -2.7452 -2.7452 -2.7445 -2.7445 -2.7445 -2.7445 3.4734 3.4734 3.4734 3.4734 4.0259 4.0259 4.0259 4.0259 k = 0.0106 0.0106 0.0106 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8780 -9.8780 -8.2993 -8.2993 -8.1079 -8.1079 -8.1078 -8.1077 -4.3235 -4.3214 -4.3214 -4.3191 -4.2069 -4.2069 -4.0518 -4.0518 -4.0142 -4.0111 -4.0111 -4.0094 -3.0789 -3.0789 -2.9280 -2.9280 -2.9272 -2.9272 -2.7448 -2.7448 -2.7441 -2.7441 -2.7439 -2.7439 3.4741 3.4742 3.4743 3.4743 4.0251 4.0251 4.0252 4.0276 k = 0.0213 0.0213 0.0213 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8762 -9.8762 -8.3002 -8.3002 -8.1091 -8.1091 -8.1087 -8.1086 -4.3256 -4.3214 -4.3214 -4.3167 -4.2087 -4.2087 -4.0508 -4.0508 -4.0163 -4.0086 -4.0086 -4.0067 -3.0803 -3.0803 -2.9311 -2.9311 -2.9283 -2.9282 -2.7436 -2.7436 -2.7428 -2.7428 -2.7423 -2.7421 3.4765 3.4767 3.4768 3.4768 4.0227 4.0227 4.0254 4.0303 k = 0.0319 0.0319 0.0319 ( 7487 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6827 -28.6827 -28.6827 -28.6827 -9.8732 -9.8732 -8.3018 -8.3018 -8.1111 -8.1111 -8.1102 -8.1100 -4.3275 -4.3216 -4.3216 -4.3142 -4.2117 -4.2117 -4.0493 -4.0493 -4.0179 -4.0044 -4.0044 -4.0037 -3.0827 -3.0827 -2.9363 -2.9363 -2.9299 -2.9298 -2.7416 -2.7416 -2.7407 -2.7407 -2.7395 -2.7393 3.4804 3.4806 3.4810 3.4810 4.0186 4.0186 4.0267 4.0340 k = 0.0426 0.0426 0.0426 ( 7475 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8691 -9.8691 -8.3040 -8.3040 -8.1139 -8.1139 -8.1123 -8.1120 -4.3295 -4.3220 -4.3220 -4.3120 -4.2157 -4.2157 -4.0474 -4.0474 -4.0191 -4.0004 -3.9983 -3.9983 -3.0862 -3.0862 -2.9432 -2.9432 -2.9322 -2.9320 -2.7391 -2.7391 -2.7375 -2.7375 -2.7358 -2.7355 3.4858 3.4861 3.4868 3.4868 4.0127 4.0127 4.0289 4.0386 k = 0.0532 0.0532 0.0532 ( 7478 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8638 -9.8638 -8.3068 -8.3068 -8.1174 -8.1174 -8.1149 -8.1146 -4.3315 -4.3229 -4.3229 -4.3100 -4.2207 -4.2207 -4.0450 -4.0450 -4.0196 -3.9966 -3.9905 -3.9905 -3.0909 -3.0909 -2.9516 -2.9516 -2.9350 -2.9348 -2.7358 -2.7358 -2.7335 -2.7335 -2.7310 -2.7307 3.4927 3.4930 3.4941 3.4941 4.0051 4.0051 4.0320 4.0441 k = 0.0638 0.0638 0.0638 ( 7460 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6826 -28.6826 -28.6826 -28.6826 -9.8573 -9.8573 -8.3102 -8.3102 -8.1217 -8.1217 -8.1181 -8.1176 -4.3338 -4.3244 -4.3244 -4.3085 -4.2265 -4.2265 -4.0419 -4.0419 -4.0193 -3.9922 -3.9811 -3.9811 -3.0971 -3.0971 -2.9612 -2.9612 -2.9382 -2.9380 -2.7319 -2.7319 -2.7287 -2.7287 -2.7253 -2.7249 3.5010 3.5012 3.5027 3.5027 3.9961 3.9961 4.0360 4.0506 k = 0.0745 0.0745 0.0745 ( 7466 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6826 -28.6826 -28.6826 -28.6826 -9.8498 -9.8498 -8.3141 -8.3141 -8.1266 -8.1266 -8.1218 -8.1213 -4.3365 -4.3268 -4.3268 -4.3078 -4.2331 -4.2331 -4.0381 -4.0381 -4.0178 -3.9871 -3.9702 -3.9702 -3.1050 -3.1050 -2.9713 -2.9713 -2.9419 -2.9416 -2.7274 -2.7274 -2.7231 -2.7231 -2.7188 -2.7183 3.5106 3.5106 3.5126 3.5126 3.9860 3.9860 4.0409 4.0578 k = 0.0851 0.0851 0.0851 ( 7469 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6826 -28.6826 -9.8411 -9.8411 -8.3186 -8.3186 -8.1322 -8.1322 -8.1260 -8.1254 -4.3397 -4.3303 -4.3303 -4.3081 -4.2405 -4.2405 -4.0331 -4.0331 -4.0150 -3.9812 -3.9580 -3.9580 -3.1149 -3.1149 -2.9817 -2.9817 -2.9459 -2.9455 -2.7221 -2.7221 -2.7167 -2.7167 -2.7115 -2.7109 3.5211 3.5214 3.5235 3.5235 3.9752 3.9752 4.0466 4.0659 k = 0.0957 0.0957 0.0957 ( 7475 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8314 -9.8314 -8.3236 -8.3236 -8.1383 -8.1383 -8.1306 -8.1300 -4.3436 -4.3351 -4.3351 -4.3097 -4.2486 -4.2486 -4.0269 -4.0269 -4.0105 -3.9743 -3.9449 -3.9449 -3.1269 -3.1269 -2.9917 -2.9917 -2.9501 -2.9497 -2.7163 -2.7163 -2.7096 -2.7096 -2.7035 -2.7029 3.5326 3.5333 3.5352 3.5352 3.9644 3.9644 4.0531 4.0747 k = 0.1064 0.1064 0.1064 ( 7475 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8207 -9.8207 -8.3291 -8.3291 -8.1450 -8.1450 -8.1357 -8.1351 -4.3483 -4.3414 -4.3414 -4.3127 -4.2573 -4.2573 -4.0193 -4.0193 -4.0044 -3.9662 -3.9311 -3.9311 -3.1411 -3.1411 -3.0011 -3.0011 -2.9545 -2.9541 -2.7098 -2.7098 -2.7018 -2.7018 -2.6948 -2.6942 3.5450 3.5462 3.5475 3.5475 3.9541 3.9541 4.0603 4.0842 k = 0.1170 0.1170 0.1170 ( 7469 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.8089 -9.8089 -8.3350 -8.3350 -8.1521 -8.1521 -8.1412 -8.1405 -4.3539 -4.3492 -4.3492 -4.3172 -4.2668 -4.2668 -4.0101 -4.0101 -3.9963 -3.9569 -3.9168 -3.9168 -3.1573 -3.1573 -3.0095 -3.0095 -2.9590 -2.9586 -2.7027 -2.7027 -2.6934 -2.6934 -2.6856 -2.6849 3.5580 3.5599 3.5601 3.5601 3.9447 3.9447 4.0681 4.0942 k = 0.1277 0.1277 0.1277 ( 7469 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.7962 -9.7962 -8.3412 -8.3412 -8.1597 -8.1597 -8.1471 -8.1464 -4.3606 -4.3585 -4.3585 -4.3234 -4.2770 -4.2770 -3.9992 -3.9992 -3.9863 -3.9463 -3.9025 -3.9025 -3.1754 -3.1754 -3.0169 -3.0169 -2.9636 -2.9631 -2.6951 -2.6951 -2.6845 -2.6845 -2.6759 -2.6751 3.5716 3.5726 3.5726 3.5742 3.9367 3.9367 4.0765 4.1048 k = 0.1383 0.1383 0.1383 ( 7475 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6827 -28.6827 -28.6827 -28.6827 -9.7827 -9.7827 -8.3479 -8.3479 -8.1675 -8.1675 -8.1534 -8.1526 -4.3693 -4.3693 -4.3683 -4.3312 -4.2879 -4.2879 -3.9868 -3.9868 -3.9744 -3.9343 -3.8884 -3.8884 -3.1946 -3.1946 -3.0234 -3.0234 -2.9682 -2.9676 -2.6869 -2.6869 -2.6750 -2.6750 -2.6657 -2.6649 3.5849 3.5849 3.5856 3.5891 3.9307 3.9307 4.0854 4.1159 k = 0.1489 0.1489 0.1489 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7682 -9.7682 -8.3548 -8.3548 -8.1757 -8.1757 -8.1599 -8.1591 -4.3816 -4.3816 -4.3771 -4.3405 -4.2996 -4.2996 -3.9728 -3.9728 -3.9607 -3.9211 -3.8750 -3.8750 -3.2145 -3.2145 -3.0290 -3.0290 -2.9728 -2.9721 -2.6783 -2.6783 -2.6650 -2.6650 -2.6551 -2.6543 3.5964 3.5964 3.5998 3.6044 3.9271 3.9271 4.0947 4.1252 k = 0.1596 0.1596 0.1596 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7530 -9.7530 -8.3620 -8.3620 -8.1841 -8.1841 -8.1668 -8.1659 -4.3952 -4.3952 -4.3869 -4.3513 -4.3121 -4.3121 -3.9575 -3.9575 -3.9452 -3.9065 -3.8627 -3.8627 -3.2343 -3.2343 -3.0337 -3.0337 -2.9772 -2.9765 -2.6691 -2.6691 -2.6546 -2.6546 -2.6442 -2.6433 3.6071 3.6071 3.6141 3.6200 3.9261 3.9261 4.1043 4.1288 k = 0.1702 0.1702 0.1702 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7370 -9.7370 -8.3694 -8.3694 -8.1927 -8.1927 -8.1738 -8.1729 -4.4099 -4.4099 -4.3977 -4.3633 -4.3253 -4.3253 -3.9411 -3.9411 -3.9283 -3.8907 -3.8520 -3.8520 -3.2532 -3.2532 -3.0379 -3.0379 -2.9815 -2.9807 -2.6595 -2.6595 -2.6439 -2.6439 -2.6331 -2.6321 3.6166 3.6166 3.6284 3.6356 3.9280 3.9280 4.1141 4.1321 k = 0.1809 0.1809 0.1809 ( 7481 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7204 -9.7204 -8.3770 -8.3770 -8.2013 -8.2013 -8.1811 -8.1802 -4.4258 -4.4258 -4.4094 -4.3764 -4.3393 -4.3393 -3.9238 -3.9238 -3.9099 -3.8737 -3.8432 -3.8432 -3.2705 -3.2705 -3.0414 -3.0414 -2.9855 -2.9847 -2.6495 -2.6495 -2.6329 -2.6329 -2.6217 -2.6208 3.6250 3.6250 3.6424 3.6512 3.9328 3.9328 4.1241 4.1350 k = 0.1915 0.1915 0.1915 ( 7493 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6828 -28.6828 -28.6827 -28.6827 -9.7032 -9.7032 -8.3846 -8.3846 -8.2100 -8.2100 -8.1885 -8.1876 -4.4425 -4.4425 -4.4220 -4.3906 -4.3540 -4.3540 -3.9063 -3.9063 -3.8904 -3.8558 -3.8367 -3.8367 -3.2854 -3.2854 -3.0444 -3.0444 -2.9894 -2.9885 -2.6392 -2.6392 -2.6216 -2.6216 -2.6102 -2.6092 3.6322 3.6322 3.6561 3.6665 3.9404 3.9404 4.1341 4.1375 k = 0.2021 0.2021 0.2021 ( 7505 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6828 -28.6828 -9.6854 -9.6854 -8.3924 -8.3924 -8.2187 -8.2187 -8.1960 -8.1951 -4.4600 -4.4600 -4.4353 -4.4056 -4.3694 -4.3694 -3.8898 -3.8898 -3.8699 -3.8369 -3.8318 -3.8318 -3.2972 -3.2972 -3.0469 -3.0469 -2.9930 -2.9921 -2.6285 -2.6285 -2.6102 -2.6102 -2.5987 -2.5976 3.6383 3.6383 3.6694 3.6816 3.9506 3.9506 4.1395 4.1395 k = 0.2128 0.2128 0.2128 ( 7511 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6828 -28.6828 -9.6672 -9.6672 -8.4001 -8.4001 -8.2273 -8.2273 -8.2037 -8.2027 -4.4782 -4.4782 -4.4493 -4.4212 -4.3854 -4.3854 -3.8772 -3.8772 -3.8485 -3.8263 -3.8263 -3.8172 -3.3054 -3.3054 -3.0490 -3.0490 -2.9962 -2.9953 -2.6176 -2.6176 -2.5986 -2.5986 -2.5870 -2.5860 3.6437 3.6437 3.6820 3.6962 3.9631 3.9631 4.1410 4.1410 k = 0.2234 0.2234 0.2234 ( 7505 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6828 -28.6828 -9.6487 -9.6487 -8.4078 -8.4078 -8.2358 -8.2358 -8.2113 -8.2104 -4.4969 -4.4969 -4.4639 -4.4374 -4.4020 -4.4020 -3.8729 -3.8729 -3.8264 -3.8160 -3.8160 -3.7968 -3.3096 -3.3096 -3.0506 -3.0506 -2.9992 -2.9982 -2.6065 -2.6065 -2.5870 -2.5870 -2.5754 -2.5744 3.6486 3.6486 3.6940 3.7102 3.9774 3.9774 4.1418 4.1418 k = 0.2340 0.2340 0.2340 ( 7499 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6828 -28.6828 -9.6298 -9.6298 -8.4155 -8.4155 -8.2442 -8.2442 -8.2190 -8.2181 -4.5159 -4.5159 -4.4788 -4.4540 -4.4191 -4.4191 -3.8784 -3.8784 -3.8038 -3.7998 -3.7998 -3.7759 -3.3097 -3.3097 -3.0519 -3.0519 -3.0018 -3.0008 -2.5951 -2.5951 -2.5753 -2.5753 -2.5639 -2.5628 3.6532 3.6532 3.7052 3.7235 3.9932 3.9932 4.1421 4.1421 k = 0.2447 0.2447 0.2447 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6828 -28.6828 -9.6107 -9.6107 -8.4230 -8.4230 -8.2523 -8.2523 -8.2267 -8.2257 -4.5353 -4.5353 -4.4941 -4.4709 -4.4366 -4.4366 -3.8911 -3.8911 -3.7809 -3.7800 -3.7800 -3.7546 -3.3060 -3.3060 -3.0528 -3.0528 -3.0041 -3.0031 -2.5836 -2.5836 -2.5637 -2.5637 -2.5525 -2.5514 3.6577 3.6577 3.7156 3.7361 4.0099 4.0099 4.1418 4.1418 k = 0.2553 0.2553 0.2553 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.5916 -9.5916 -8.4304 -8.4304 -8.2602 -8.2602 -8.2343 -8.2334 -4.5547 -4.5547 -4.5096 -4.4879 -4.4545 -4.4545 -3.9087 -3.9087 -3.7585 -3.7585 -3.7577 -3.7330 -3.2990 -3.2990 -3.0533 -3.0533 -3.0060 -3.0050 -2.5721 -2.5721 -2.5521 -2.5521 -2.5412 -2.5401 3.6625 3.6625 3.7250 3.7477 4.0272 4.0272 4.1411 4.1411 k = 0.2660 0.2660 0.2660 ( 7499 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.5724 -9.5724 -8.4375 -8.4375 -8.2678 -8.2678 -8.2418 -8.2409 -4.5742 -4.5742 -4.5252 -4.5050 -4.4727 -4.4727 -3.9300 -3.9300 -3.7362 -3.7362 -3.7344 -3.7113 -3.2891 -3.2891 -3.0535 -3.0535 -3.0075 -3.0066 -2.5605 -2.5605 -2.5407 -2.5407 -2.5301 -2.5291 3.6675 3.6675 3.7336 3.7585 4.0444 4.0444 4.1402 4.1402 k = 0.2766 0.2766 0.2766 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.5533 -9.5533 -8.4445 -8.4445 -8.2750 -8.2750 -8.2492 -8.2483 -4.5937 -4.5937 -4.5409 -4.5220 -4.4910 -4.4910 -3.9540 -3.9540 -3.7135 -3.7135 -3.7113 -3.6896 -3.2769 -3.2769 -3.0533 -3.0533 -3.0087 -3.0078 -2.5489 -2.5489 -2.5295 -2.5295 -2.5193 -2.5183 3.6728 3.6728 3.7411 3.7681 4.0610 4.0610 4.1395 4.1395 k = 0.2872 0.2872 0.2872 ( 7487 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6829 -28.6829 -9.5343 -9.5343 -8.4511 -8.4511 -8.2819 -8.2819 -8.2564 -8.2556 -4.6129 -4.6129 -4.5564 -4.5389 -4.5094 -4.5094 -3.9799 -3.9799 -3.6908 -3.6908 -3.6882 -3.6680 -3.2629 -3.2629 -3.0527 -3.0527 -3.0095 -3.0086 -2.5374 -2.5374 -2.5185 -2.5185 -2.5088 -2.5078 3.6787 3.6787 3.7478 3.7767 4.0759 4.0759 4.1400 4.1400 k = 0.2979 0.2979 0.2979 ( 7487 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6828 -28.6828 -9.5156 -9.5156 -8.4575 -8.4575 -8.2884 -8.2884 -8.2635 -8.2627 -4.6319 -4.6319 -4.5718 -4.5555 -4.5277 -4.5277 -4.0073 -4.0073 -3.6682 -3.6682 -3.6655 -3.6466 -3.2477 -3.2477 -3.0518 -3.0518 -3.0099 -3.0092 -2.5261 -2.5261 -2.5079 -2.5079 -2.4986 -2.4976 3.6849 3.6849 3.7535 3.7843 4.0874 4.0874 4.1431 4.1431 k = 0.3085 0.3085 0.3085 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.4973 -9.4973 -8.4636 -8.4636 -8.2945 -8.2945 -8.2704 -8.2696 -4.6505 -4.6505 -4.5869 -4.5719 -4.5459 -4.5459 -4.0355 -4.0355 -3.6459 -3.6459 -3.6433 -3.6257 -3.2317 -3.2317 -3.0505 -3.0505 -3.0101 -3.0094 -2.5149 -2.5149 -2.4975 -2.4975 -2.4888 -2.4878 3.6916 3.6916 3.7583 3.7906 4.0939 4.0939 4.1504 4.1504 k = 0.3191 0.3191 0.3191 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.4795 -9.4795 -8.4693 -8.4693 -8.3002 -8.3002 -8.2770 -8.2763 -4.6686 -4.6686 -4.6016 -4.5878 -4.5639 -4.5639 -4.0641 -4.0641 -3.6241 -3.6241 -3.6216 -3.6052 -3.2153 -3.2153 -3.0489 -3.0489 -3.0099 -3.0093 -2.5039 -2.5039 -2.4875 -2.4875 -2.4794 -2.4784 3.6986 3.6986 3.7622 3.7959 4.0956 4.0956 4.1617 4.1617 k = 0.3298 0.3298 0.3298 ( 7505 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.4621 -9.4621 -8.4748 -8.4748 -8.3054 -8.3054 -8.2834 -8.2827 -4.6862 -4.6862 -4.6160 -4.6032 -4.5814 -4.5814 -4.0927 -4.0927 -3.6028 -3.6028 -3.6006 -3.5854 -3.1989 -3.1989 -3.0470 -3.0470 -3.0094 -3.0089 -2.4933 -2.4933 -2.4779 -2.4779 -2.4704 -2.4695 3.7059 3.7059 3.7654 3.8000 4.0942 4.0942 4.1754 4.1754 k = 0.3404 0.3404 0.3404 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.4454 -9.4454 -8.4798 -8.4798 -8.3102 -8.3102 -8.2895 -8.2888 -4.7032 -4.7032 -4.6298 -4.6180 -4.5985 -4.5985 -4.1210 -4.1210 -3.5823 -3.5823 -3.5803 -3.5662 -3.1827 -3.1827 -3.0447 -3.0447 -3.0086 -3.0082 -2.4829 -2.4829 -2.4687 -2.4687 -2.4618 -2.4610 3.7133 3.7133 3.7679 3.8031 4.0910 4.0910 4.1899 4.1899 k = 0.3511 0.3511 0.3511 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.4294 -9.4294 -8.4845 -8.4845 -8.3145 -8.3145 -8.2953 -8.2947 -4.7194 -4.7194 -4.6430 -4.6323 -4.6149 -4.6149 -4.1488 -4.1488 -3.5625 -3.5625 -3.5609 -3.5479 -3.1670 -3.1670 -3.0419 -3.0419 -3.0076 -3.0073 -2.4730 -2.4730 -2.4600 -2.4600 -2.4537 -2.4530 3.7209 3.7209 3.7698 3.8052 4.0871 4.0871 4.2046 4.2046 k = 0.3617 0.3617 0.3617 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6829 -28.6829 -28.6829 -28.6829 -9.4143 -9.4143 -8.4889 -8.4889 -8.3183 -8.3183 -8.3008 -8.3002 -4.7349 -4.7349 -4.6556 -4.6458 -4.6307 -4.6307 -4.1757 -4.1757 -3.5437 -3.5437 -3.5424 -3.5305 -3.1521 -3.1521 -3.0388 -3.0388 -3.0064 -3.0062 -2.4635 -2.4635 -2.4518 -2.4518 -2.4462 -2.4455 3.7284 3.7284 3.7711 3.8063 4.0829 4.0829 4.2188 4.2188 k = 0.3723 0.3723 0.3723 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6829 -28.6829 -9.3999 -9.3999 -8.4929 -8.4929 -8.3217 -8.3217 -8.3060 -8.3054 -4.7495 -4.7495 -4.6675 -4.6586 -4.6457 -4.6457 -4.2016 -4.2016 -3.5259 -3.5259 -3.5250 -3.5141 -3.1382 -3.1382 -3.0353 -3.0353 -3.0050 -3.0049 -2.4544 -2.4544 -2.4441 -2.4441 -2.4391 -2.4385 3.7357 3.7357 3.7721 3.8067 4.0786 4.0786 4.2324 4.2324 k = 0.3830 0.3830 0.3830 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.3865 -9.3865 -8.4966 -8.4966 -8.3247 -8.3247 -8.3108 -8.3102 -4.7632 -4.7632 -4.6786 -4.6706 -4.6598 -4.6598 -4.2262 -4.2262 -3.5093 -3.5093 -3.5087 -3.4987 -3.1255 -3.1255 -3.0314 -3.0314 -3.0035 -3.0035 -2.4459 -2.4459 -2.4370 -2.4370 -2.4326 -2.4320 3.7428 3.7428 3.7727 3.8062 4.0746 4.0746 4.2453 4.2453 k = 0.3936 0.3936 0.3936 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6830 -28.6830 -9.3741 -9.3741 -8.4999 -8.4999 -8.3273 -8.3273 -8.3152 -8.3147 -4.7759 -4.7759 -4.6889 -4.6818 -4.6729 -4.6729 -4.2493 -4.2493 -3.4938 -3.4938 -3.4936 -3.4846 -3.1141 -3.1141 -3.0271 -3.0271 -3.0020 -3.0019 -2.4380 -2.4380 -2.4304 -2.4304 -2.4266 -2.4261 3.7494 3.7494 3.7731 3.8051 4.0709 4.0709 4.2572 4.2572 k = 0.4043 0.4043 0.4043 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6830 -28.6830 -9.3628 -9.3628 -8.5029 -8.5029 -8.3295 -8.3295 -8.3193 -8.3188 -4.7876 -4.7876 -4.6984 -4.6920 -4.6850 -4.6850 -4.2708 -4.2708 -3.4797 -3.4796 -3.4796 -3.4716 -3.1041 -3.1041 -3.0224 -3.0224 -3.0004 -3.0003 -2.4308 -2.4308 -2.4244 -2.4244 -2.4212 -2.4207 3.7556 3.7556 3.7734 3.8035 4.0678 4.0678 4.2682 4.2682 k = 0.4149 0.4149 0.4149 ( 7514 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6830 -28.6830 -9.3525 -9.3525 -8.5055 -8.5055 -8.3313 -8.3313 -8.3229 -8.3225 -4.7981 -4.7981 -4.7069 -4.7013 -4.6960 -4.6960 -4.2905 -4.2905 -3.4671 -3.4667 -3.4667 -3.4599 -3.0955 -3.0955 -3.0174 -3.0174 -2.9989 -2.9987 -2.4241 -2.4241 -2.4190 -2.4190 -2.4163 -2.4159 3.7611 3.7611 3.7736 3.8014 4.0651 4.0651 4.2782 4.2782 k = 0.4255 0.4255 0.4255 ( 7520 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3434 -9.3434 -8.5078 -8.5078 -8.3328 -8.3328 -8.3262 -8.3258 -4.8075 -4.8075 -4.7145 -4.7097 -4.7058 -4.7058 -4.3083 -4.3083 -3.4558 -3.4552 -3.4552 -3.4496 -3.0883 -3.0883 -3.0124 -3.0124 -2.9973 -2.9971 -2.4182 -2.4182 -2.4142 -2.4142 -2.4120 -2.4117 3.7660 3.7660 3.7739 3.7990 4.0630 4.0630 4.2871 4.2871 k = 0.4362 0.4362 0.4362 ( 7532 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6831 -28.6831 -9.3354 -9.3354 -8.5098 -8.5098 -8.3340 -8.3340 -8.3290 -8.3287 -4.8158 -4.8158 -4.7211 -4.7170 -4.7144 -4.7144 -4.3240 -4.3240 -3.4460 -3.4451 -3.4451 -3.4406 -3.0824 -3.0824 -3.0076 -3.0076 -2.9959 -2.9957 -2.4130 -2.4130 -2.4100 -2.4100 -2.4083 -2.4080 3.7702 3.7702 3.7743 3.7964 4.0613 4.0613 4.2948 4.2948 k = 0.4468 0.4468 0.4468 ( 7526 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3286 -9.3286 -8.5115 -8.5115 -8.3350 -8.3350 -8.3314 -8.3312 -4.8228 -4.8228 -4.7267 -4.7233 -4.7218 -4.7218 -4.3375 -4.3375 -3.4375 -3.4366 -3.4366 -3.4330 -3.0777 -3.0777 -3.0030 -3.0030 -2.9946 -2.9944 -2.4086 -2.4086 -2.4065 -2.4065 -2.4051 -2.4049 3.7737 3.7737 3.7748 3.7937 4.0602 4.0602 4.2994 4.3015 k = 0.4574 0.4574 0.4574 ( 7532 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6831 -28.6831 -9.3230 -9.3230 -8.5129 -8.5129 -8.3357 -8.3357 -8.3334 -8.3332 -4.8286 -4.8286 -4.7313 -4.7285 -4.7278 -4.7278 -4.3487 -4.3487 -3.4304 -3.4295 -3.4295 -3.4269 -3.0740 -3.0740 -2.9990 -2.9990 -2.9935 -2.9932 -2.4049 -2.4049 -2.4035 -2.4035 -2.4026 -2.4024 3.7756 3.7765 3.7765 3.7910 4.0594 4.0594 4.3034 4.3069 k = 0.4681 0.4681 0.4681 ( 7526 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3186 -9.3186 -8.5139 -8.5139 -8.3362 -8.3362 -8.3349 -8.3348 -4.8331 -4.8331 -4.7347 -4.7327 -4.7326 -4.7326 -4.3575 -4.3575 -3.4248 -3.4240 -3.4240 -3.4222 -3.0712 -3.0712 -2.9957 -2.9957 -2.9925 -2.9923 -2.4021 -2.4021 -2.4012 -2.4012 -2.4005 -2.4004 3.7766 3.7787 3.7787 3.7884 4.0589 4.0589 4.3072 4.3112 k = 0.4787 0.4787 0.4787 ( 7541 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6831 -28.6831 -9.3155 -9.3155 -8.5147 -8.5147 -8.3366 -8.3366 -8.3360 -8.3359 -4.8364 -4.8364 -4.7371 -4.7360 -4.7360 -4.7358 -4.3638 -4.3638 -3.4207 -3.4200 -3.4200 -3.4189 -3.0693 -3.0693 -2.9932 -2.9932 -2.9918 -2.9917 -2.4002 -2.4002 -2.3994 -2.3994 -2.3991 -2.3990 3.7779 3.7802 3.7802 3.7858 4.0587 4.0587 4.3107 4.3143 k = 0.4894 0.4894 0.4894 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3137 -9.3137 -8.5152 -8.5152 -8.3368 -8.3368 -8.3367 -8.3367 -4.8383 -4.8383 -4.7385 -4.7380 -4.7380 -4.7378 -4.3676 -4.3676 -3.4181 -3.4177 -3.4177 -3.4172 -3.0682 -3.0682 -2.9917 -2.9917 -2.9914 -2.9913 -2.3991 -2.3991 -2.3983 -2.3983 -2.3982 -2.3982 3.7795 3.7811 3.7811 3.7835 4.0585 4.0585 4.3139 4.3161 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3131 -9.3131 -8.5153 -8.5153 -8.3369 -8.3369 -8.3369 -8.3369 -4.8390 -4.8390 -4.7387 -4.7387 -4.7387 -4.7387 -4.3689 -4.3689 -3.4169 -3.4169 -3.4169 -3.4169 -3.0678 -3.0678 -2.9912 -2.9912 -2.9912 -2.9912 -2.3987 -2.3987 -2.3979 -2.3979 -2.3979 -2.3979 3.7814 3.7814 3.7814 3.7814 4.0585 4.0585 4.3167 4.3167 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3131 -9.3131 -8.5153 -8.5153 -8.3369 -8.3369 -8.3369 -8.3369 -4.8390 -4.8390 -4.7387 -4.7387 -4.7387 -4.7387 -4.3689 -4.3689 -3.4169 -3.4169 -3.4169 -3.4169 -3.0678 -3.0678 -2.9912 -2.9912 -2.9912 -2.9912 -2.3987 -2.3987 -2.3979 -2.3979 -2.3979 -2.3979 3.7814 3.7814 3.7814 3.7814 4.0585 4.0585 4.3167 4.3167 k = 0.4872 0.5000 0.4872 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3137 -9.3137 -8.5152 -8.5152 -8.3369 -8.3369 -8.3367 -8.3367 -4.8384 -4.8384 -4.7385 -4.7381 -4.7380 -4.7378 -4.3677 -4.3677 -3.4181 -3.4177 -3.4176 -3.4172 -3.0682 -3.0681 -2.9918 -2.9918 -2.9913 -2.9913 -2.3993 -2.3993 -2.3983 -2.3983 -2.3980 -2.3979 3.7795 3.7807 3.7815 3.7834 4.0585 4.0585 4.3140 4.3155 k = 0.4744 0.5000 0.4744 ( 7554 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6831 -28.6831 -9.3155 -9.3155 -8.5148 -8.5147 -8.3369 -8.3366 -8.3359 -8.3359 -4.8365 -4.8365 -4.7372 -4.7362 -4.7361 -4.7357 -4.3640 -4.3640 -3.4208 -3.4200 -3.4198 -3.4188 -3.0694 -3.0691 -2.9936 -2.9933 -2.9915 -2.9915 -2.4019 -2.4019 -2.3987 -2.3987 -2.3980 -2.3980 3.7772 3.7801 3.7808 3.7860 4.0586 4.0587 4.3108 4.3133 k = 0.4615 0.5000 0.4615 ( 7530 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3185 -9.3184 -8.5142 -8.5138 -8.3369 -8.3362 -8.3347 -8.3346 -4.8333 -4.8333 -4.7349 -4.7332 -4.7330 -4.7321 -4.3578 -4.3578 -3.4252 -3.4238 -3.4235 -3.4217 -3.0717 -3.0705 -2.9966 -2.9957 -2.9919 -2.9916 -2.4064 -2.4063 -2.3991 -2.3991 -2.3980 -2.3980 3.7741 3.7791 3.7800 3.7891 4.0587 4.0592 4.3071 4.3103 k = 0.4487 0.5000 0.4487 ( 7518 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6830 -28.6830 -28.6830 -28.6830 -9.3226 -9.3226 -8.5134 -8.5126 -8.3370 -8.3356 -8.3330 -8.3328 -4.8290 -4.8289 -4.7316 -4.7293 -4.7284 -4.7272 -4.3493 -4.3492 -3.4312 -3.4293 -3.4282 -3.4258 -3.0754 -3.0724 -3.0009 -2.9988 -2.9925 -2.9917 -2.4127 -2.4126 -2.3997 -2.3997 -2.3980 -2.3979 3.7704 3.7763 3.7802 3.7927 4.0590 4.0600 4.3028 4.3068 k = 0.4359 0.5000 0.4359 ( 7526 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3279 -9.3279 -8.5126 -8.5109 -8.3372 -8.3346 -8.3309 -8.3304 -4.8235 -4.8232 -4.7274 -4.7244 -4.7227 -4.7210 -4.3385 -4.3384 -3.4388 -3.4365 -3.4343 -3.4313 -3.0805 -3.0747 -3.0065 -3.0024 -2.9933 -2.9916 -2.4208 -2.4206 -2.4006 -2.4006 -2.3980 -2.3979 3.7659 3.7722 3.7807 3.7967 4.0595 4.0613 4.2977 4.3031 k = 0.4231 0.5000 0.4231 ( 7522 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3344 -9.3343 -8.5117 -8.5088 -8.3377 -8.3334 -8.3283 -8.3274 -4.8168 -4.8163 -4.7222 -4.7185 -4.7156 -4.7134 -4.3255 -4.3252 -3.4480 -3.4453 -3.4415 -3.4380 -3.0872 -3.0774 -3.0134 -3.0063 -2.9943 -2.9912 -2.4305 -2.4303 -2.4016 -2.4016 -2.3980 -2.3979 3.7608 3.7670 3.7814 3.8011 4.0601 4.0633 4.2918 4.2967 k = 0.4103 0.5000 0.4103 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6830 -28.6830 -9.3419 -9.3418 -8.5107 -8.5063 -8.3383 -8.3317 -8.3252 -8.3238 -4.8089 -4.8082 -4.7160 -4.7115 -4.7074 -4.7045 -4.3104 -4.3098 -3.4587 -3.4556 -3.4499 -3.4458 -3.0956 -3.0807 -3.0213 -3.0105 -2.9954 -2.9906 -2.4418 -2.4417 -2.4028 -2.4027 -2.3981 -2.3979 3.7552 3.7604 3.7820 3.8056 4.0611 4.0660 4.2850 4.2880 k = 0.3974 0.5000 0.3974 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.3504 -9.3503 -8.5099 -8.5034 -8.3391 -8.3297 -8.3215 -8.3196 -4.8000 -4.7989 -4.7090 -4.7037 -4.6980 -4.6944 -4.2932 -4.2924 -3.4709 -3.4673 -3.4594 -3.4548 -3.1057 -3.0846 -3.0301 -3.0149 -2.9967 -2.9895 -2.4547 -2.4545 -2.4041 -2.4041 -2.3983 -2.3980 3.7492 3.7527 3.7825 3.8103 4.0623 4.0694 4.2774 4.2778 k = 0.3846 0.5000 0.3846 ( 7506 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6830 -28.6830 -9.3598 -9.3597 -8.5091 -8.5002 -8.3401 -8.3273 -8.3174 -8.3149 -4.7901 -4.7884 -4.7012 -4.6948 -4.6875 -4.6830 -4.2742 -4.2730 -3.4846 -3.4806 -3.4700 -3.4649 -3.1175 -3.0894 -3.0395 -3.0194 -2.9981 -2.9880 -2.4691 -2.4689 -2.4056 -2.4055 -2.3986 -2.3982 3.7429 3.7439 3.7827 3.8149 4.0637 4.0734 4.2660 4.2692 k = 0.3718 0.5000 0.3718 ( 7506 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.3701 -9.3700 -8.5085 -8.4965 -8.3413 -8.3245 -8.3126 -8.3095 -4.7792 -4.7768 -4.6925 -4.6851 -4.6759 -4.6703 -4.2533 -4.2518 -3.4995 -3.4951 -3.4815 -3.4761 -3.1308 -3.0955 -3.0490 -3.0240 -2.9995 -2.9862 -2.4850 -2.4847 -2.4072 -2.4071 -2.3991 -2.3986 3.7342 3.7365 3.7826 3.8194 4.0651 4.0781 4.2526 4.2602 k = 0.3590 0.5000 0.3590 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.3812 -9.3811 -8.5081 -8.4927 -8.3425 -8.3213 -8.3073 -8.3036 -4.7674 -4.7641 -4.6832 -4.6744 -4.6633 -4.6566 -4.2309 -4.2289 -3.5158 -3.5110 -3.4940 -3.4882 -3.1455 -3.1034 -3.0579 -3.0287 -3.0009 -2.9839 -2.5021 -2.5018 -2.4089 -2.4089 -2.3998 -2.3991 3.7236 3.7301 3.7820 3.8235 4.0664 4.0831 4.2377 4.2505 k = 0.3462 0.5000 0.3462 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.3930 -9.3928 -8.5079 -8.4886 -8.3437 -8.3177 -8.3013 -8.2972 -4.7549 -4.7504 -4.6732 -4.6629 -4.6498 -4.6417 -4.2070 -4.2043 -3.5333 -3.5281 -3.5073 -3.5012 -3.1614 -3.1137 -3.0659 -3.0336 -3.0023 -2.9813 -2.5205 -2.5201 -2.4108 -2.4107 -2.4007 -2.3998 3.7123 3.7240 3.7810 3.8273 4.0675 4.0883 4.2215 4.2402 k = 0.3333 0.5000 0.3333 ( 7478 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6828 -28.6828 -9.4054 -9.4052 -8.5079 -8.4846 -8.3447 -8.3137 -8.2948 -8.2902 -4.7415 -4.7356 -4.6625 -4.6505 -4.6353 -4.6258 -4.1817 -4.1784 -3.5519 -3.5463 -3.5214 -3.5151 -3.1782 -3.1264 -3.0726 -3.0386 -3.0037 -2.9784 -2.5399 -2.5395 -2.4127 -2.4126 -2.4018 -2.4008 3.7006 3.7182 3.7794 3.8307 4.0681 4.0934 4.2042 4.2293 k = 0.3205 0.5000 0.3205 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6829 -28.6829 -9.4184 -9.4181 -8.5083 -8.4807 -8.3455 -8.3094 -8.2877 -8.2828 -4.7276 -4.7199 -4.6514 -4.6373 -4.6200 -4.6091 -4.1553 -4.1512 -3.5716 -3.5656 -3.5363 -3.5299 -3.1960 -3.1412 -3.0783 -3.0437 -3.0050 -2.9753 -2.5605 -2.5600 -2.4148 -2.4147 -2.4032 -2.4020 3.6885 3.7130 3.7774 3.8336 4.0681 4.0979 4.1861 4.2178 k = 0.3077 0.5000 0.3077 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.4317 -9.4315 -8.5089 -8.4770 -8.3457 -8.3046 -8.2801 -8.2749 -4.7131 -4.7033 -4.6399 -4.6234 -4.6040 -4.5914 -4.1278 -4.1228 -3.5921 -3.5858 -3.5517 -3.5454 -3.2144 -3.1577 -3.0832 -3.0488 -3.0062 -2.9720 -2.5819 -2.5814 -2.4169 -2.4167 -2.4048 -2.4036 3.6763 3.7084 3.7748 3.8361 4.0675 4.1010 4.1680 4.2058 k = 0.2949 0.5000 0.2949 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.4454 -9.4452 -8.5099 -8.4739 -8.3453 -8.2995 -8.2720 -8.2667 -4.6983 -4.6859 -4.6279 -4.6086 -4.5872 -4.5730 -4.0994 -4.0935 -3.6136 -3.6068 -3.5677 -3.5615 -3.2333 -3.1755 -3.0877 -3.0541 -3.0072 -2.9686 -2.6042 -2.6035 -2.4190 -2.4189 -2.4067 -2.4054 3.6640 3.7045 3.7717 3.8379 4.0663 4.1010 4.1517 4.1934 k = 0.2821 0.5000 0.2821 ( 7492 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3687 -28.6830 -28.6830 -28.6828 -28.6828 -9.4594 -9.4591 -8.5111 -8.4716 -8.3440 -8.2941 -8.2634 -8.2581 -4.6831 -4.6677 -4.6157 -4.5931 -4.5697 -4.5539 -4.0702 -4.0635 -3.6357 -3.6286 -3.5841 -3.5783 -3.2525 -3.1942 -3.0919 -3.0593 -3.0082 -2.9651 -2.6272 -2.6263 -2.4212 -2.4211 -2.4088 -2.4075 3.6518 3.7014 3.7682 3.8393 4.0645 4.0944 4.1405 4.1807 k = 0.2692 0.5000 0.2692 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4734 -9.4731 -8.5127 -8.4700 -8.3417 -8.2883 -8.2545 -8.2492 -4.6677 -4.6490 -4.6032 -4.5768 -4.5515 -4.5342 -4.0405 -4.0328 -3.6585 -3.6510 -3.6008 -3.5956 -3.2719 -3.2137 -3.0959 -3.0646 -3.0092 -2.9616 -2.6508 -2.6497 -2.4234 -2.4233 -2.4111 -2.4099 3.6398 3.6991 3.7644 3.8402 4.0622 4.0800 4.1361 4.1677 k = 0.2564 0.5000 0.2564 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4875 -9.4872 -8.5144 -8.4695 -8.3383 -8.2823 -8.2452 -8.2401 -4.6524 -4.6300 -4.5903 -4.5599 -4.5328 -4.5140 -4.0104 -4.0018 -3.6818 -3.6739 -3.6177 -3.6134 -3.2912 -3.2337 -3.0998 -3.0698 -3.0101 -2.9583 -2.6748 -2.6735 -2.4257 -2.4255 -2.4137 -2.4125 3.6280 3.6975 3.7602 3.8406 4.0596 4.0607 4.1355 4.1547 k = 0.2436 0.5000 0.2436 ( 7498 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5015 -9.5013 -8.5164 -8.4701 -8.3338 -8.2761 -8.2356 -8.2309 -4.6371 -4.6109 -4.5769 -4.5422 -4.5137 -4.4935 -3.9800 -3.9708 -3.7055 -3.6971 -3.6346 -3.6316 -3.3103 -3.2540 -3.1036 -3.0750 -3.0110 -2.9552 -2.6992 -2.6975 -2.4279 -2.4277 -2.4164 -2.4154 3.6164 3.6964 3.7560 3.8407 4.0397 4.0568 4.1361 4.1417 k = 0.2308 0.5000 0.2308 ( 7498 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5154 -9.5152 -8.5186 -8.4716 -8.3281 -8.2697 -8.2259 -8.2215 -4.6221 -4.5923 -4.5626 -4.5239 -4.4940 -4.4725 -3.9496 -3.9400 -3.7295 -3.7206 -3.6513 -3.6502 -3.3291 -3.2744 -3.1073 -3.0801 -3.0121 -2.9524 -2.7239 -2.7217 -2.4301 -2.4299 -2.4193 -2.4185 3.6051 3.6954 3.7519 3.8403 4.0183 4.0538 4.1289 4.1367 k = 0.2179 0.5000 0.2179 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5291 -9.5289 -8.5209 -8.4740 -8.3216 -8.2633 -8.2161 -8.2121 -4.6074 -4.5752 -4.5467 -4.5049 -4.4739 -4.4514 -3.9194 -3.9101 -3.7536 -3.7442 -3.6689 -3.6674 -3.3475 -3.2947 -3.1109 -3.0850 -3.0134 -2.9501 -2.7486 -2.7460 -2.4323 -2.4320 -2.4223 -2.4218 3.5942 3.6940 3.7485 3.8397 3.9973 4.0507 4.1164 4.1369 k = 0.2051 0.5000 0.2051 ( 7516 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5424 -9.5422 -8.5233 -8.4771 -8.3143 -8.2568 -8.2063 -8.2027 -4.5931 -4.5603 -4.5286 -4.4853 -4.4535 -4.4301 -3.8898 -3.8819 -3.7777 -3.7676 -3.6876 -3.6821 -3.3652 -3.3149 -3.1144 -3.0898 -3.0150 -2.9484 -2.7733 -2.7700 -2.4344 -2.4341 -2.4254 -2.4252 3.5835 3.6912 3.7462 3.8388 3.9775 4.0476 4.1047 4.1367 k = 0.1923 0.5000 0.1923 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5554 -9.5552 -8.5258 -8.4808 -8.3063 -8.2504 -8.1966 -8.1934 -4.5795 -4.5473 -4.5086 -4.4653 -4.4328 -4.4086 -3.8618 -3.8572 -3.8013 -3.7901 -3.7061 -3.6942 -3.3821 -3.3346 -3.1176 -3.0943 -3.0169 -2.9474 -2.7978 -2.7938 -2.4364 -2.4362 -2.4286 -2.4285 3.5732 3.6864 3.7458 3.8377 3.9594 4.0443 4.0938 4.1358 k = 0.1795 0.5000 0.1795 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.5678 -9.5676 -8.5282 -8.4850 -8.2979 -8.2441 -8.1870 -8.1842 -4.5665 -4.5360 -4.4873 -4.4447 -4.4119 -4.3872 -3.8415 -3.8405 -3.8215 -3.8075 -3.7233 -3.7012 -3.3982 -3.3537 -3.1207 -3.0986 -3.0194 -2.9472 -2.8219 -2.8170 -2.4384 -2.4382 -2.4320 -2.4316 3.5632 3.6792 3.7472 3.8365 3.9435 4.0407 4.0842 4.1345 k = 0.1667 0.5000 0.1667 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.5797 -9.5796 -8.5306 -8.4895 -8.2893 -8.2379 -8.1776 -8.1753 -4.5542 -4.5259 -4.4651 -4.4238 -4.3908 -4.3658 -3.8538 -3.8465 -3.8225 -3.8018 -3.7367 -3.6998 -3.4133 -3.3723 -3.1234 -3.1026 -3.0224 -2.9481 -2.8456 -2.8396 -2.4403 -2.4401 -2.4352 -2.4345 3.5537 3.6695 3.7503 3.8351 3.9302 4.0364 4.0765 4.1326 k = 0.1538 0.5000 0.1538 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.5910 -9.5909 -8.5329 -8.4942 -8.2805 -8.2321 -8.1685 -8.1666 -4.5427 -4.5167 -4.4425 -4.4027 -4.3696 -4.3446 -3.8762 -3.8671 -3.8238 -3.7945 -3.7376 -3.6886 -3.4273 -3.3900 -3.1258 -3.1063 -3.0261 -2.9500 -2.8685 -2.8613 -2.4421 -2.4419 -2.4383 -2.4374 3.5446 3.6578 3.7544 3.8336 3.9198 4.0312 4.0708 4.1302 k = 0.1410 0.5000 0.1410 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6827 -28.6827 -9.6016 -9.6015 -8.5350 -8.4990 -8.2718 -8.2266 -8.1599 -8.1584 -4.5320 -4.5085 -4.4197 -4.3814 -4.3483 -4.3236 -3.8992 -3.8892 -3.8323 -3.8031 -3.7215 -3.6702 -3.4401 -3.4067 -3.1278 -3.1097 -3.0305 -2.9533 -2.8905 -2.8820 -2.4438 -2.4436 -2.4412 -2.4400 3.5360 3.6446 3.7592 3.8320 3.9125 4.0251 4.0674 4.1275 k = 0.1282 0.5000 0.1282 ( 7498 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6115 -9.6114 -8.5370 -8.5038 -8.2632 -8.2215 -8.1517 -8.1505 -4.5221 -4.5011 -4.3969 -4.3601 -4.3271 -4.3029 -3.9220 -3.9115 -3.8454 -3.8189 -3.6985 -3.6482 -3.4517 -3.4224 -3.1294 -3.1126 -3.0356 -2.9580 -2.9112 -2.9014 -2.4454 -2.4453 -2.4437 -2.4424 3.5281 3.6302 3.7641 3.8302 3.9083 4.0184 4.0658 4.1244 k = 0.1154 0.5000 0.1154 ( 7498 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.6206 -9.6205 -8.5387 -8.5085 -8.2549 -8.2169 -8.1440 -8.1432 -4.5131 -4.4945 -4.3742 -4.3389 -4.3061 -4.2826 -3.9445 -3.9335 -3.8608 -3.8367 -3.6743 -3.6253 -3.4620 -3.4370 -3.1304 -3.1152 -3.0413 -2.9647 -2.9300 -2.9194 -2.4469 -2.4468 -2.4459 -2.4446 3.5209 3.6151 3.7688 3.8282 3.9070 4.0115 4.0658 4.1211 k = 0.1026 0.5000 0.1026 ( 7474 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.6288 -9.6288 -8.5401 -8.5130 -8.2470 -8.2128 -8.1370 -8.1364 -4.5050 -4.4887 -4.3517 -4.3179 -4.2852 -4.2628 -3.9664 -3.9551 -3.8772 -3.8550 -3.6506 -3.6027 -3.4709 -3.4503 -3.1308 -3.1173 -3.0475 -2.9739 -2.9461 -2.9358 -2.4484 -2.4481 -2.4476 -2.4465 3.5146 3.5999 3.7732 3.8259 3.9083 4.0047 4.0668 4.1177 k = 0.0897 0.5000 0.0897 ( 7490 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6829 -28.6829 -28.6826 -28.6826 -9.6362 -9.6362 -8.5413 -8.5174 -8.2395 -8.2093 -8.1306 -8.1303 -4.4978 -4.4837 -4.3297 -4.2975 -4.2647 -4.2437 -3.9877 -3.9763 -3.8939 -3.8732 -3.6281 -3.5817 -3.4784 -3.4623 -3.1306 -3.1189 -3.0540 -2.9860 -2.9588 -2.9506 -2.4499 -2.4493 -2.4489 -2.4481 3.5092 3.5849 3.7772 3.8235 3.9118 3.9982 4.0686 4.1141 k = 0.0769 0.5000 0.0769 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6427 -9.6426 -8.5421 -8.5215 -8.2326 -8.2065 -8.1250 -8.1249 -4.4914 -4.4796 -4.3083 -4.2778 -4.2446 -4.2255 -4.0083 -3.9969 -3.9102 -3.8909 -3.6074 -3.5629 -3.4843 -3.4728 -3.1297 -3.1201 -3.0605 -3.0000 -2.9688 -2.9635 -2.4512 -2.4503 -2.4500 -2.4495 3.5050 3.5704 3.7809 3.8208 3.9169 3.9921 4.0710 4.1105 k = 0.0641 0.5000 0.0641 ( 7506 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6482 -9.6482 -8.5426 -8.5253 -8.2262 -8.2044 -8.1202 -8.1201 -4.4859 -4.4762 -4.2877 -4.2592 -4.2251 -4.2083 -4.0282 -4.0170 -3.9257 -3.9079 -3.5888 -3.5472 -3.4886 -3.4814 -3.1281 -3.1209 -3.0665 -3.0142 -2.9773 -2.9746 -2.4522 -2.4513 -2.4509 -2.4506 3.5020 3.5569 3.7843 3.8179 3.9232 3.9862 4.0738 4.1069 k = 0.0513 0.5000 0.0513 ( 7502 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6528 -9.6528 -8.5426 -8.5288 -8.2205 -8.2030 -8.1162 -8.1162 -4.4813 -4.4736 -4.2684 -4.2424 -4.2065 -4.1924 -4.0470 -4.0363 -3.9395 -3.9236 -3.5727 -3.5356 -3.4912 -3.4877 -3.1261 -3.1212 -3.0715 -3.0279 -2.9847 -2.9838 -2.4529 -2.4521 -2.4516 -2.4514 3.5004 3.5445 3.7877 3.8148 3.9301 3.9806 4.0769 4.1033 k = 0.0385 0.5000 0.0385 ( 7514 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6563 -9.6563 -8.5423 -8.5320 -8.2156 -8.2024 -8.1131 -8.1131 -4.4775 -4.4718 -4.2506 -4.2284 -4.1890 -4.1779 -4.0644 -4.0547 -3.9511 -3.9377 -3.5594 -3.5291 -3.4922 -3.4911 -3.1238 -3.1211 -3.0748 -3.0405 -2.9911 -2.9909 -2.4534 -2.4527 -2.4522 -2.4520 3.5002 3.5334 3.7910 3.8115 3.9372 3.9750 4.0800 4.0998 k = 0.0256 0.5000 0.0256 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6589 -9.6589 -8.5416 -8.5347 -8.2114 -8.2026 -8.1109 -8.1108 -4.4745 -4.4708 -4.2352 -4.2184 -4.1733 -4.1654 -4.0795 -4.0714 -3.9593 -3.9495 -3.5489 -3.5278 -3.4920 -3.4915 -3.1219 -3.1208 -3.0757 -3.0518 -2.9962 -2.9958 -2.4537 -2.4532 -2.4526 -2.4524 3.5016 3.5238 3.7943 3.8081 3.9443 3.9694 4.0833 4.0964 k = 0.0128 0.5000 0.0128 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6605 -9.6604 -8.5405 -8.5371 -8.2080 -8.2035 -8.1095 -8.1094 -4.4724 -4.4705 -4.2231 -4.2139 -4.1607 -4.1561 -4.0902 -4.0852 -3.9635 -3.9582 -3.5408 -3.5302 -3.4912 -3.4909 -3.1206 -3.1204 -3.0738 -3.0614 -2.9993 -2.9990 -2.4538 -2.4536 -2.4528 -2.4527 3.5047 3.5158 3.7977 3.8046 3.9511 3.9636 4.0865 4.0931 k = 0.0000 0.5000-0.0000 ( 7528 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6827 -28.6827 -9.6610 -9.6610 -8.5390 -8.5390 -8.2054 -8.2054 -8.1090 -8.1090 -4.4711 -4.4711 -4.2157 -4.2157 -4.1540 -4.1540 -4.0926 -4.0926 -3.9631 -3.9631 -3.5347 -3.5347 -3.4907 -3.4907 -3.1203 -3.1203 -3.0689 -3.0689 -3.0002 -3.0002 -2.4538 -2.4538 -2.4528 -2.4528 3.5094 3.5094 3.8012 3.8012 3.9575 3.9575 4.0898 4.0898 k = 0.5000 0.5000-0.0000 ( 7452 PWs) bands (ev): -62.0407 -62.0407 -36.3686 -36.3686 -28.6829 -28.6829 -28.6826 -28.6826 -9.4717 -9.4717 -8.5003 -8.5003 -8.3436 -8.3436 -8.2440 -8.2440 -4.6108 -4.6108 -4.5781 -4.5781 -4.3700 -4.3700 -3.8360 -3.8360 -3.7386 -3.7386 -3.6129 -3.6129 -3.5587 -3.5587 -3.0581 -3.0581 -2.9792 -2.9792 -2.6832 -2.6832 -2.6779 -2.6779 -2.1701 -2.1701 3.4624 3.4624 3.8721 3.8721 4.0576 4.0576 4.2957 4.2957 k = 0.5000 0.5000 0.0185 ( 7484 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4713 -9.4713 -8.5004 -8.5004 -8.3436 -8.3436 -8.2443 -8.2443 -4.6117 -4.6117 -4.5787 -4.5787 -4.3725 -4.3725 -3.8339 -3.8339 -3.7485 -3.7485 -3.6030 -3.6030 -3.5579 -3.5579 -3.0579 -3.0579 -2.9792 -2.9792 -2.6823 -2.6823 -2.6769 -2.6769 -2.1709 -2.1709 3.4634 3.4634 3.8722 3.8722 4.0580 4.0580 4.2955 4.2955 k = 0.5000 0.5000 0.0370 ( 7484 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6827 -28.6827 -9.4699 -9.4699 -8.5004 -8.5004 -8.3435 -8.3435 -8.2452 -8.2452 -4.6144 -4.6144 -4.5804 -4.5804 -4.3797 -4.3797 -3.8285 -3.8285 -3.7712 -3.7712 -3.5804 -3.5804 -3.5549 -3.5549 -3.0573 -3.0573 -2.9791 -2.9791 -2.6797 -2.6797 -2.6740 -2.6740 -2.1730 -2.1730 3.4665 3.4665 3.8726 3.8726 4.0593 4.0593 4.2950 4.2950 k = 0.5000 0.5000 0.0556 ( 7496 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4676 -9.4676 -8.5004 -8.5004 -8.3434 -8.3434 -8.2466 -8.2466 -4.6188 -4.6188 -4.5832 -4.5832 -4.3911 -4.3911 -3.8266 -3.8266 -3.7923 -3.7923 -3.5619 -3.5619 -3.5408 -3.5408 -3.0564 -3.0564 -2.9790 -2.9790 -2.6753 -2.6753 -2.6691 -2.6691 -2.1765 -2.1765 3.4715 3.4715 3.8731 3.8731 4.0614 4.0614 4.2943 4.2943 k = 0.5000 0.5000 0.0741 ( 7508 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4644 -9.4644 -8.5004 -8.5004 -8.3433 -8.3433 -8.2486 -8.2486 -4.6248 -4.6248 -4.5872 -4.5872 -4.4061 -4.4061 -3.8472 -3.8472 -3.7897 -3.7897 -3.5558 -3.5558 -3.5110 -3.5110 -3.0552 -3.0552 -2.9789 -2.9789 -2.6691 -2.6691 -2.6625 -2.6625 -2.1813 -2.1813 3.4786 3.4786 3.8737 3.8737 4.0642 4.0642 4.2933 4.2933 k = 0.5000 0.5000 0.0926 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4603 -9.4603 -8.5004 -8.5004 -8.3431 -8.3431 -8.2511 -8.2511 -4.6323 -4.6323 -4.5921 -4.5921 -4.4239 -4.4239 -3.8791 -3.8791 -3.7738 -3.7738 -3.5514 -3.5514 -3.4779 -3.4779 -3.0538 -3.0538 -2.9788 -2.9788 -2.6612 -2.6612 -2.6541 -2.6541 -2.1874 -2.1874 3.4876 3.4876 3.8743 3.8743 4.0677 4.0677 4.2921 4.2921 k = 0.5000 0.5000 0.1111 ( 7500 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4554 -9.4554 -8.5004 -8.5004 -8.3428 -8.3428 -8.2541 -8.2541 -4.6411 -4.6411 -4.5981 -4.5981 -4.4437 -4.4437 -3.9132 -3.9132 -3.7539 -3.7539 -3.5467 -3.5467 -3.4442 -3.4442 -3.0521 -3.0521 -2.9788 -2.9788 -2.6516 -2.6516 -2.6442 -2.6442 -2.1948 -2.1948 3.4984 3.4984 3.8746 3.8746 4.0716 4.0716 4.2905 4.2905 k = 0.5000 0.5000 0.1296 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6828 -28.6828 -9.4497 -9.4497 -8.5005 -8.5005 -8.3426 -8.3426 -8.2577 -8.2577 -4.6511 -4.6511 -4.6049 -4.6049 -4.4650 -4.4650 -3.9476 -3.9476 -3.7319 -3.7319 -3.5415 -3.5415 -3.4107 -3.4107 -3.0504 -3.0504 -2.9788 -2.9788 -2.6405 -2.6405 -2.6329 -2.6329 -2.2032 -2.2032 3.5109 3.5109 3.8746 3.8746 4.0758 4.0758 4.2870 4.2870 k = 0.5000 0.5000 0.1481 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4433 -9.4433 -8.5005 -8.5005 -8.3423 -8.3423 -8.2616 -8.2616 -4.6622 -4.6622 -4.6125 -4.6125 -4.4870 -4.4870 -3.9818 -3.9818 -3.7086 -3.7086 -3.5357 -3.5357 -3.3777 -3.3777 -3.0485 -3.0485 -2.9790 -2.9790 -2.6280 -2.6280 -2.6203 -2.6203 -2.2128 -2.2128 3.5250 3.5250 3.8741 3.8741 4.0801 4.0801 4.2816 4.2816 k = 0.5000 0.5000 0.1667 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4363 -9.4363 -8.5007 -8.5007 -8.3419 -8.3419 -8.2660 -8.2660 -4.6741 -4.6741 -4.6207 -4.6207 -4.5093 -4.5093 -4.0155 -4.0155 -3.6847 -3.6847 -3.5293 -3.5293 -3.3454 -3.3454 -3.0466 -3.0466 -2.9793 -2.9793 -2.6143 -2.6143 -2.6066 -2.6066 -2.2232 -2.2232 3.5405 3.5405 3.8729 3.8729 4.0841 4.0841 4.2759 4.2759 k = 0.5000 0.5000 0.1852 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6828 -28.6828 -9.4286 -9.4286 -8.5009 -8.5009 -8.3416 -8.3416 -8.2707 -8.2707 -4.6866 -4.6866 -4.6294 -4.6294 -4.5316 -4.5316 -4.0486 -4.0486 -3.6606 -3.6606 -3.5224 -3.5224 -3.3142 -3.3142 -3.0447 -3.0447 -2.9797 -2.9797 -2.5994 -2.5994 -2.5920 -2.5920 -2.2345 -2.2345 3.5574 3.5574 3.8709 3.8709 4.0877 4.0877 4.2706 4.2706 k = 0.5000 0.5000 0.2037 ( 7512 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6829 -28.6829 -9.4204 -9.4204 -8.5013 -8.5013 -8.3412 -8.3412 -8.2757 -8.2757 -4.6996 -4.6996 -4.6385 -4.6385 -4.5534 -4.5534 -4.0807 -4.0807 -3.6367 -3.6367 -3.5150 -3.5150 -3.2842 -3.2842 -3.0427 -3.0427 -2.9802 -2.9802 -2.5838 -2.5838 -2.5766 -2.5766 -2.2465 -2.2465 3.5752 3.5752 3.8680 3.8680 4.0903 4.0903 4.2660 4.2660 k = 0.5000 0.5000 0.2222 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.4118 -9.4118 -8.5017 -8.5017 -8.3408 -8.3408 -8.2809 -8.2809 -4.7128 -4.7128 -4.6478 -4.6478 -4.5745 -4.5745 -4.1118 -4.1118 -3.6132 -3.6132 -3.5072 -3.5072 -3.2555 -3.2555 -3.0408 -3.0408 -2.9809 -2.9809 -2.5675 -2.5675 -2.5608 -2.5608 -2.2590 -2.2590 3.5939 3.5939 3.8642 3.8642 4.0917 4.0917 4.2627 4.2627 k = 0.5000 0.5000 0.2407 ( 7504 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6830 -28.6830 -28.6829 -28.6829 -9.4029 -9.4029 -8.5022 -8.5022 -8.3404 -8.3404 -8.2863 -8.2863 -4.7262 -4.7262 -4.6572 -4.6572 -4.5948 -4.5948 -4.1418 -4.1418 -3.5903 -3.5903 -3.4991 -3.4991 -3.2283 -3.2283 -3.0388 -3.0388 -2.9816 -2.9816 -2.5509 -2.5509 -2.5446 -2.5446 -2.2719 -2.2719 3.6132 3.6132 3.8594 3.8594 4.0918 4.0918 4.2609 4.2609 k = 0.5000 0.5000 0.2593 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6828 -28.6828 -9.3938 -9.3938 -8.5029 -8.5029 -8.3400 -8.3400 -8.2918 -8.2918 -4.7395 -4.7395 -4.6666 -4.6666 -4.6140 -4.6140 -4.1704 -4.1704 -3.5683 -3.5683 -3.4908 -3.4908 -3.2028 -3.2028 -3.0368 -3.0368 -2.9825 -2.9825 -2.5341 -2.5341 -2.5283 -2.5283 -2.2851 -2.2851 3.6327 3.6327 3.8538 3.8538 4.0903 4.0903 4.2609 4.2609 k = 0.5000 0.5000 0.2778 ( 7488 PWs) bands (ev): -62.0407 -62.0407 -36.3687 -36.3687 -28.6830 -28.6830 -28.6828 -28.6828 -9.3845 -9.3845 -8.5037 -8.5037 -8.3396 -8.3396 -8.2973 -8.2973 -4.7524 -4.7524 -4.6758 -4.6758 -4.6320 -4.6320 -4.1976 -4.1976 -3.5474 -3.5474 -3.4824 -3.4824 -3.1791 -3.1791 -3.0346 -3.0346 -2.9834 -2.9834 -2.5174 -2.5174 -2.5122 -2.5122 -2.2983 -2.2983 3.6521 3.6521 3.8474 3.8474 4.0876 4.0876 4.2625 4.2625 k = 0.5000 0.5000 0.2963 ( 7516 PWs) bands (ev): -62.0407 -62.0407 -36.3688 -36.3688 -28.6831 -28.6831 -28.6829 -28.6829 -9.3753 -9.3753 -8.5047 -8.5047 -8.3393 -8.3393 -8.3027 -8.3027 -4.7650 -4.7650 -4.6847 -4.6847 -4.6487 -4.6487 -4.2232 -4.2232 -3.5277 -3.5277 -3.4740 -3.4740 -3.1575 -3.1575 -3.0321 -3.0321 -2.9843 -2.9843 -2.5011 -2.5011 -2.4965 -2.4965 -2.3114 -2.3114 3.6711 3.6711 3.8404 3.8404 4.0838 4.0838 4.2655 4.2655 k = 0.5000 0.5000 0.3148 ( 7524 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3663 -9.3663 -8.5057 -8.5057 -8.3389 -8.3389 -8.3080 -8.3080 -4.7769 -4.7769 -4.6933 -4.6933 -4.6641 -4.6641 -4.2471 -4.2471 -3.5094 -3.5094 -3.4657 -3.4657 -3.1381 -3.1381 -3.0293 -3.0293 -2.9853 -2.9853 -2.4853 -2.4853 -2.4813 -2.4813 -2.3242 -2.3242 3.6894 3.6894 3.8330 3.8330 4.0794 4.0794 4.2698 4.2698 k = 0.5000 0.5000 0.3333 ( 7520 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3575 -9.3575 -8.5069 -8.5069 -8.3386 -8.3386 -8.3130 -8.3130 -4.7880 -4.7880 -4.7013 -4.7013 -4.6781 -4.6781 -4.2692 -4.2692 -3.4925 -3.4925 -3.4577 -3.4577 -3.1211 -3.1211 -3.0260 -3.0260 -2.9863 -2.9863 -2.4703 -2.4703 -2.4669 -2.4669 -2.3366 -2.3366 3.7065 3.7065 3.8255 3.8255 4.0749 4.0749 4.2750 4.2750 k = 0.5000 0.5000 0.3519 ( 7524 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3492 -9.3492 -8.5081 -8.5081 -8.3382 -8.3382 -8.3176 -8.3176 -4.7983 -4.7983 -4.7087 -4.7087 -4.6907 -4.6907 -4.2894 -4.2894 -3.4771 -3.4771 -3.4501 -3.4501 -3.1068 -3.1068 -3.0220 -3.0220 -2.9872 -2.9872 -2.4563 -2.4563 -2.4535 -2.4535 -2.3482 -2.3482 3.7222 3.7222 3.8180 3.8180 4.0706 4.0706 4.2806 4.2806 k = 0.5000 0.5000 0.3704 ( 7532 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3414 -9.3414 -8.5094 -8.5094 -8.3379 -8.3379 -8.3219 -8.3219 -4.8075 -4.8075 -4.7155 -4.7155 -4.7019 -4.7019 -4.3075 -4.3075 -3.4633 -3.4633 -3.4429 -3.4429 -3.0952 -3.0952 -3.0174 -3.0174 -2.9880 -2.9880 -2.4435 -2.4435 -2.4412 -2.4412 -2.3590 -2.3590 3.7362 3.7362 3.8107 3.8107 4.0668 4.0668 4.2865 4.2865 k = 0.5000 0.5000 0.3889 ( 7544 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6831 -28.6831 -28.6831 -28.6831 -9.3344 -9.3344 -8.5107 -8.5107 -8.3377 -8.3377 -8.3258 -8.3258 -4.8157 -4.8157 -4.7215 -4.7215 -4.7115 -4.7115 -4.3234 -4.3234 -3.4512 -3.4512 -3.4364 -3.4364 -3.0862 -3.0862 -3.0123 -3.0123 -2.9888 -2.9888 -2.4321 -2.4321 -2.4302 -2.4302 -2.3688 -2.3688 3.7483 3.7483 3.8039 3.8039 4.0637 4.0637 4.2923 4.2923 k = 0.5000 0.5000 0.4074 ( 7552 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6831 -28.6831 -9.3281 -9.3281 -8.5119 -8.5119 -8.3375 -8.3375 -8.3291 -8.3291 -4.8227 -4.8227 -4.7267 -4.7267 -4.7198 -4.7198 -4.3371 -4.3371 -3.4409 -3.4409 -3.4306 -3.4306 -3.0795 -3.0795 -3.0070 -3.0070 -2.9895 -2.9895 -2.4221 -2.4221 -2.4206 -2.4206 -2.3774 -2.3774 3.7584 3.7584 3.7978 3.7978 4.0615 4.0615 4.2978 4.2978 k = 0.5000 0.5000 0.4259 ( 7528 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3228 -9.3228 -8.5130 -8.5130 -8.3372 -8.3372 -8.3319 -8.3319 -4.8285 -4.8285 -4.7310 -4.7310 -4.7265 -4.7265 -4.3484 -4.3484 -3.4324 -3.4324 -3.4257 -3.4257 -3.0747 -3.0747 -3.0019 -3.0019 -2.9901 -2.9901 -2.4137 -2.4137 -2.4125 -2.4125 -2.3847 -2.3847 3.7665 3.7665 3.7926 3.7926 4.0600 4.0600 4.3030 4.3030 k = 0.5000 0.5000 0.4444 ( 7528 PWs) bands (ev): -62.0407 -62.0407 -36.3689 -36.3689 -28.6831 -28.6831 -28.6830 -28.6830 -9.3186 -9.3186 -8.5140 -8.5140 -8.3371 -8.3371 -8.3340 -8.3340 -4.8331 -4.8331 -4.7344 -4.7344 -4.7317 -4.7317 -4.3573 -4.3573 -3.4257 -3.4257 -3.4218 -3.4218 -3.0714 -3.0714 -2.9974 -2.9974 -2.9906 -2.9906 -2.4071 -2.4071 -2.4062 -2.4062 -2.3905 -2.3905 3.7726 3.7726 3.7883 3.7883 4.0591 4.0591 4.3075 4.3075 k = 0.5000 0.5000 0.4630 ( 7544 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6831 -28.6831 -28.6831 -28.6831 -9.3156 -9.3156 -8.5147 -8.5147 -8.3370 -8.3370 -8.3356 -8.3356 -4.8364 -4.8364 -4.7369 -4.7369 -4.7355 -4.7355 -4.3637 -4.3637 -3.4209 -3.4209 -3.4190 -3.4190 -3.0693 -3.0693 -2.9941 -2.9941 -2.9909 -2.9909 -2.4023 -2.4023 -2.4016 -2.4016 -2.3947 -2.3947 3.7769 3.7769 3.7851 3.7851 4.0587 4.0587 4.3113 4.3113 k = 0.5000 0.5000 0.4815 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3137 -9.3137 -8.5152 -8.5152 -8.3369 -8.3369 -8.3366 -8.3366 -4.8383 -4.8383 -4.7383 -4.7383 -4.7378 -4.7378 -4.3676 -4.3676 -3.4180 -3.4180 -3.4173 -3.4173 -3.0682 -3.0682 -2.9920 -2.9920 -2.9912 -2.9912 -2.3995 -2.3995 -2.3989 -2.3989 -2.3973 -2.3973 3.7797 3.7797 3.7829 3.7829 4.0585 4.0585 4.3144 4.3144 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -62.0407 -62.0407 -36.3690 -36.3690 -28.6832 -28.6832 -28.6832 -28.6832 -9.3131 -9.3131 -8.5153 -8.5153 -8.3369 -8.3369 -8.3369 -8.3369 -4.8390 -4.8390 -4.7387 -4.7387 -4.7387 -4.7387 -4.3689 -4.3689 -3.4169 -3.4169 -3.4169 -3.4169 -3.0678 -3.0678 -2.9912 -2.9912 -2.9912 -2.9912 -2.3987 -2.3987 -2.3979 -2.3979 -2.3979 -2.3979 3.7814 3.7814 3.7814 3.7814 4.0585 4.0585 4.3167 4.3167 Writing output data file HfxBH4x4.save init_run : 0.80s CPU 0.50s WALL ( 1 calls) electrons : 215.70s CPU 147.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 215.70s CPU 147.40s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.18s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 212 calls) cegterg : 178.84s CPU 126.34s WALL ( 306 calls) Called by sum_band: Called by *egterg: h_psi : 137.30s CPU 84.05s WALL ( 4801 calls) s_psi : 5.06s CPU 3.33s WALL ( 4801 calls) g_psi : 0.25s CPU 0.24s WALL ( 4283 calls) cdiaghg : 44.84s CPU 37.93s WALL ( 4495 calls) cegterg:over : 8.09s CPU 6.05s WALL ( 4283 calls) cegterg:upda : 7.55s CPU 6.04s WALL ( 4283 calls) cegterg:last : 3.03s CPU 2.59s WALL ( 730 calls) cdiaghg:chol : 2.42s CPU 2.14s WALL ( 4495 calls) cdiaghg:inve : 1.57s CPU 1.37s WALL ( 4495 calls) cdiaghg:para : 2.38s CPU 2.12s WALL ( 8990 calls) Called by h_psi: h_psi:vloc : 124.03s CPU 75.00s WALL ( 4801 calls) h_psi:vnl : 12.95s CPU 8.78s WALL ( 4801 calls) add_vuspsi : 6.29s CPU 4.16s WALL ( 4801 calls) General routines calbec : 6.62s CPU 4.60s WALL ( 4801 calls) fft : 0.04s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 116.40s CPU 69.84s WALL ( 488604 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.30s CPU 0.75s WALL ( 424 calls) Parallel routines fft_scatter : 46.96s CPU 31.11s WALL ( 488627 calls) PWSCF : 3m50.82s CPU 2m50.85s WALL This run was terminated on: 18:34:47 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=