Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaPt.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 28 8 3423 792 126 Max 76 29 9 3430 809 129 Sum 2725 1039 301 123319 28799 4571 bravais-lattice index = 14 lattice parameter (alat) = 9.5563 a.u. unit-cell volume = 810.0509 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.556344 celldm(2)= 1.000000 celldm(3)= 1.071782 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.071782 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.933026 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5358908 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5358908 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 0.0080188 -0.0000000), wk = 0.0034014 k( 3) = ( 0.0277778 0.0160375 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0694444 0.0400938 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0972222 0.0561313 -0.0000000), wk = 0.0034014 k( 9) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0034014 k( 10) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0034014 k( 11) = ( 0.1388889 0.0801875 -0.0000000), wk = 0.0034014 k( 12) = ( 0.1527778 0.0882063 -0.0000000), wk = 0.0034014 k( 13) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0034014 k( 14) = ( 0.1805556 0.1042438 -0.0000000), wk = 0.0034014 k( 15) = ( 0.1944444 0.1122625 -0.0000000), wk = 0.0034014 k( 16) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0034014 k( 17) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0034014 k( 18) = ( 0.2361111 0.1363188 -0.0000000), wk = 0.0034014 k( 19) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0034014 k( 20) = ( 0.2638889 0.1523563 -0.0000000), wk = 0.0034014 k( 21) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0034014 k( 22) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0034014 k( 23) = ( 0.3055556 0.1764126 -0.0000000), wk = 0.0034014 k( 24) = ( 0.3194444 0.1844313 -0.0000000), wk = 0.0034014 k( 25) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0034014 k( 26) = ( 0.3472222 0.2004688 -0.0000000), wk = 0.0034014 k( 27) = ( 0.3611111 0.2084876 -0.0000000), wk = 0.0034014 k( 28) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0034014 k( 29) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0034014 k( 30) = ( 0.4027778 0.2325439 -0.0000000), wk = 0.0034014 k( 31) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0034014 k( 32) = ( 0.4305556 0.2485814 -0.0000000), wk = 0.0034014 k( 33) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0034014 k( 34) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0034014 k( 35) = ( 0.4722222 0.2726376 -0.0000000), wk = 0.0034014 k( 36) = ( 0.4861111 0.2806564 -0.0000000), wk = 0.0034014 k( 37) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034014 k( 38) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034014 k( 39) = ( 0.4920635 0.3024216 -0.0000000), wk = 0.0034014 k( 40) = ( 0.4841270 0.3161680 -0.0000000), wk = 0.0034014 k( 41) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0034014 k( 42) = ( 0.4682540 0.3436609 -0.0000000), wk = 0.0034014 k( 43) = ( 0.4603175 0.3574073 -0.0000000), wk = 0.0034014 k( 44) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0034014 k( 45) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0034014 k( 46) = ( 0.4365079 0.3986466 -0.0000000), wk = 0.0034014 k( 47) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0034014 k( 48) = ( 0.4206349 0.4261395 -0.0000000), wk = 0.0034014 k( 49) = ( 0.4126984 0.4398859 -0.0000000), wk = 0.0034014 k( 50) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0034014 k( 51) = ( 0.3968254 0.4673788 -0.0000000), wk = 0.0034014 k( 52) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0034014 k( 53) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0034014 k( 54) = ( 0.3730159 0.5086181 -0.0000000), wk = 0.0034014 k( 55) = ( 0.3650794 0.5223645 -0.0000000), wk = 0.0034014 k( 56) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0034014 k( 57) = ( 0.3492063 0.5498574 -0.0000000), wk = 0.0034014 k( 58) = ( 0.3412698 0.5636038 -0.0000000), wk = 0.0034014 k( 59) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034014 k( 60) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034014 k( 61) = ( 0.3253968 0.5636038 -0.0000000), wk = 0.0034014 k( 62) = ( 0.3174603 0.5498574 -0.0000000), wk = 0.0034014 k( 63) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0034014 k( 64) = ( 0.3015873 0.5223645 -0.0000000), wk = 0.0034014 k( 65) = ( 0.2936508 0.5086181 -0.0000000), wk = 0.0034014 k( 66) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0034014 k( 67) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0034014 k( 68) = ( 0.2698413 0.4673788 -0.0000000), wk = 0.0034014 k( 69) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0034014 k( 70) = ( 0.2539683 0.4398859 -0.0000000), wk = 0.0034014 k( 71) = ( 0.2460317 0.4261395 -0.0000000), wk = 0.0034014 k( 72) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0034014 k( 73) = ( 0.2301587 0.3986466 -0.0000000), wk = 0.0034014 k( 74) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0034014 k( 75) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0034014 k( 76) = ( 0.2063492 0.3574073 -0.0000000), wk = 0.0034014 k( 77) = ( 0.1984127 0.3436609 -0.0000000), wk = 0.0034014 k( 78) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0034014 k( 79) = ( 0.1825397 0.3161680 -0.0000000), wk = 0.0034014 k( 80) = ( 0.1746032 0.3024216 -0.0000000), wk = 0.0034014 k( 81) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0034014 k( 82) = ( 0.1587302 0.2749287 -0.0000000), wk = 0.0034014 k( 83) = ( 0.1507937 0.2611823 -0.0000000), wk = 0.0034014 k( 84) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0034014 k( 85) = ( 0.1349206 0.2336894 -0.0000000), wk = 0.0034014 k( 86) = ( 0.1269841 0.2199430 -0.0000000), wk = 0.0034014 k( 87) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0034014 k( 88) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0034014 k( 89) = ( 0.1031746 0.1787036 -0.0000000), wk = 0.0034014 k( 90) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0034014 k( 91) = ( 0.0873016 0.1512108 -0.0000000), wk = 0.0034014 k( 92) = ( 0.0793651 0.1374644 -0.0000000), wk = 0.0034014 k( 93) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0034014 k( 94) = ( 0.0634921 0.1099715 -0.0000000), wk = 0.0034014 k( 95) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0034014 k( 96) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0034014 k( 97) = ( 0.0396825 0.0687322 -0.0000000), wk = 0.0034014 k( 98) = ( 0.0317460 0.0549857 -0.0000000), wk = 0.0034014 k( 99) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0034014 k( 100) = ( 0.0158730 0.0274929 -0.0000000), wk = 0.0034014 k( 101) = ( 0.0079365 0.0137464 -0.0000000), wk = 0.0034014 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 104) = ( 0.0000000 0.0000000 0.0160867), wk = 0.0034014 k( 105) = ( 0.0000000 0.0000000 0.0321733), wk = 0.0034014 k( 106) = ( 0.0000000 0.0000000 0.0482600), wk = 0.0034014 k( 107) = ( 0.0000000 0.0000000 0.0643466), wk = 0.0034014 k( 108) = ( 0.0000000 0.0000000 0.0804333), wk = 0.0034014 k( 109) = ( 0.0000000 0.0000000 0.0965199), wk = 0.0034014 k( 110) = ( 0.0000000 0.0000000 0.1126066), wk = 0.0034014 k( 111) = ( 0.0000000 0.0000000 0.1286932), wk = 0.0034014 k( 112) = ( 0.0000000 0.0000000 0.1447799), wk = 0.0034014 k( 113) = ( 0.0000000 0.0000000 0.1608665), wk = 0.0034014 k( 114) = ( 0.0000000 0.0000000 0.1769532), wk = 0.0034014 k( 115) = ( 0.0000000 0.0000000 0.1930398), wk = 0.0034014 k( 116) = ( 0.0000000 0.0000000 0.2091265), wk = 0.0034014 k( 117) = ( 0.0000000 0.0000000 0.2252131), wk = 0.0034014 k( 118) = ( 0.0000000 0.0000000 0.2412998), wk = 0.0034014 k( 119) = ( 0.0000000 0.0000000 0.2573864), wk = 0.0034014 k( 120) = ( 0.0000000 0.0000000 0.2734731), wk = 0.0034014 k( 121) = ( 0.0000000 0.0000000 0.2895597), wk = 0.0034014 k( 122) = ( 0.0000000 0.0000000 0.3056464), wk = 0.0034014 k( 123) = ( 0.0000000 0.0000000 0.3217330), wk = 0.0034014 k( 124) = ( 0.0000000 0.0000000 0.3378197), wk = 0.0034014 k( 125) = ( 0.0000000 0.0000000 0.3539063), wk = 0.0034014 k( 126) = ( 0.0000000 0.0000000 0.3699930), wk = 0.0034014 k( 127) = ( 0.0000000 0.0000000 0.3860797), wk = 0.0034014 k( 128) = ( 0.0000000 0.0000000 0.4021663), wk = 0.0034014 k( 129) = ( 0.0000000 0.0000000 0.4182530), wk = 0.0034014 k( 130) = ( 0.0000000 0.0000000 0.4343396), wk = 0.0034014 k( 131) = ( 0.0000000 0.0000000 0.4504263), wk = 0.0034014 k( 132) = ( 0.0000000 0.0000000 0.4665129), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.4665129), wk = 0.0034014 k( 134) = ( 0.0138889 0.0080188 0.4665129), wk = 0.0034014 k( 135) = ( 0.0277778 0.0160375 0.4665129), wk = 0.0034014 k( 136) = ( 0.0416667 0.0240563 0.4665129), wk = 0.0034014 k( 137) = ( 0.0555556 0.0320750 0.4665129), wk = 0.0034014 k( 138) = ( 0.0694444 0.0400938 0.4665129), wk = 0.0034014 k( 139) = ( 0.0833333 0.0481125 0.4665129), wk = 0.0034014 k( 140) = ( 0.0972222 0.0561313 0.4665129), wk = 0.0034014 k( 141) = ( 0.1111111 0.0641500 0.4665129), wk = 0.0034014 k( 142) = ( 0.1250000 0.0721688 0.4665129), wk = 0.0034014 k( 143) = ( 0.1388889 0.0801875 0.4665129), wk = 0.0034014 k( 144) = ( 0.1527778 0.0882063 0.4665129), wk = 0.0034014 k( 145) = ( 0.1666667 0.0962250 0.4665129), wk = 0.0034014 k( 146) = ( 0.1805556 0.1042438 0.4665129), wk = 0.0034014 k( 147) = ( 0.1944444 0.1122625 0.4665129), wk = 0.0034014 k( 148) = ( 0.2083333 0.1202813 0.4665129), wk = 0.0034014 k( 149) = ( 0.2222222 0.1283001 0.4665129), wk = 0.0034014 k( 150) = ( 0.2361111 0.1363188 0.4665129), wk = 0.0034014 k( 151) = ( 0.2500000 0.1443376 0.4665129), wk = 0.0034014 k( 152) = ( 0.2638889 0.1523563 0.4665129), wk = 0.0034014 k( 153) = ( 0.2777778 0.1603751 0.4665129), wk = 0.0034014 k( 154) = ( 0.2916667 0.1683938 0.4665129), wk = 0.0034014 k( 155) = ( 0.3055556 0.1764126 0.4665129), wk = 0.0034014 k( 156) = ( 0.3194444 0.1844313 0.4665129), wk = 0.0034014 k( 157) = ( 0.3333333 0.1924501 0.4665129), wk = 0.0034014 k( 158) = ( 0.3472222 0.2004688 0.4665129), wk = 0.0034014 k( 159) = ( 0.3611111 0.2084876 0.4665129), wk = 0.0034014 k( 160) = ( 0.3750000 0.2165064 0.4665129), wk = 0.0034014 k( 161) = ( 0.3888889 0.2245251 0.4665129), wk = 0.0034014 k( 162) = ( 0.4027778 0.2325439 0.4665129), wk = 0.0034014 k( 163) = ( 0.4166667 0.2405626 0.4665129), wk = 0.0034014 k( 164) = ( 0.4305556 0.2485814 0.4665129), wk = 0.0034014 k( 165) = ( 0.4444444 0.2566001 0.4665129), wk = 0.0034014 k( 166) = ( 0.4583333 0.2646189 0.4665129), wk = 0.0034014 k( 167) = ( 0.4722222 0.2726376 0.4665129), wk = 0.0034014 k( 168) = ( 0.4861111 0.2806564 0.4665129), wk = 0.0034014 k( 169) = ( 0.5000000 0.2886751 0.4665129), wk = 0.0034014 k( 170) = ( 0.5000000 0.2886751 0.4665129), wk = 0.0034014 k( 171) = ( 0.4920635 0.3024216 0.4665129), wk = 0.0034014 k( 172) = ( 0.4841270 0.3161680 0.4665129), wk = 0.0034014 k( 173) = ( 0.4761905 0.3299144 0.4665129), wk = 0.0034014 k( 174) = ( 0.4682540 0.3436609 0.4665129), wk = 0.0034014 k( 175) = ( 0.4603175 0.3574073 0.4665129), wk = 0.0034014 k( 176) = ( 0.4523810 0.3711537 0.4665129), wk = 0.0034014 k( 177) = ( 0.4444444 0.3849002 0.4665129), wk = 0.0034014 k( 178) = ( 0.4365079 0.3986466 0.4665129), wk = 0.0034014 k( 179) = ( 0.4285714 0.4123930 0.4665129), wk = 0.0034014 k( 180) = ( 0.4206349 0.4261395 0.4665129), wk = 0.0034014 k( 181) = ( 0.4126984 0.4398859 0.4665129), wk = 0.0034014 k( 182) = ( 0.4047619 0.4536324 0.4665129), wk = 0.0034014 k( 183) = ( 0.3968254 0.4673788 0.4665129), wk = 0.0034014 k( 184) = ( 0.3888889 0.4811252 0.4665129), wk = 0.0034014 k( 185) = ( 0.3809524 0.4948717 0.4665129), wk = 0.0034014 k( 186) = ( 0.3730159 0.5086181 0.4665129), wk = 0.0034014 k( 187) = ( 0.3650794 0.5223645 0.4665129), wk = 0.0034014 k( 188) = ( 0.3571429 0.5361110 0.4665129), wk = 0.0034014 k( 189) = ( 0.3492063 0.5498574 0.4665129), wk = 0.0034014 k( 190) = ( 0.3412698 0.5636038 0.4665129), wk = 0.0034014 k( 191) = ( 0.3333333 0.5773503 0.4665129), wk = 0.0034014 k( 192) = ( 0.3333333 0.5773503 0.4665129), wk = 0.0034014 k( 193) = ( 0.3253968 0.5636038 0.4665129), wk = 0.0034014 k( 194) = ( 0.3174603 0.5498574 0.4665129), wk = 0.0034014 k( 195) = ( 0.3095238 0.5361110 0.4665129), wk = 0.0034014 k( 196) = ( 0.3015873 0.5223645 0.4665129), wk = 0.0034014 k( 197) = ( 0.2936508 0.5086181 0.4665129), wk = 0.0034014 k( 198) = ( 0.2857143 0.4948717 0.4665129), wk = 0.0034014 k( 199) = ( 0.2777778 0.4811252 0.4665129), wk = 0.0034014 k( 200) = ( 0.2698413 0.4673788 0.4665129), wk = 0.0034014 k( 201) = ( 0.2619048 0.4536324 0.4665129), wk = 0.0034014 k( 202) = ( 0.2539683 0.4398859 0.4665129), wk = 0.0034014 k( 203) = ( 0.2460317 0.4261395 0.4665129), wk = 0.0034014 k( 204) = ( 0.2380952 0.4123931 0.4665129), wk = 0.0034014 k( 205) = ( 0.2301587 0.3986466 0.4665129), wk = 0.0034014 k( 206) = ( 0.2222222 0.3849002 0.4665129), wk = 0.0034014 k( 207) = ( 0.2142857 0.3711537 0.4665129), wk = 0.0034014 k( 208) = ( 0.2063492 0.3574073 0.4665129), wk = 0.0034014 k( 209) = ( 0.1984127 0.3436609 0.4665129), wk = 0.0034014 k( 210) = ( 0.1904762 0.3299144 0.4665129), wk = 0.0034014 k( 211) = ( 0.1825397 0.3161680 0.4665129), wk = 0.0034014 k( 212) = ( 0.1746032 0.3024216 0.4665129), wk = 0.0034014 k( 213) = ( 0.1666667 0.2886751 0.4665129), wk = 0.0034014 k( 214) = ( 0.1587302 0.2749287 0.4665129), wk = 0.0034014 k( 215) = ( 0.1507937 0.2611823 0.4665129), wk = 0.0034014 k( 216) = ( 0.1428571 0.2474358 0.4665129), wk = 0.0034014 k( 217) = ( 0.1349206 0.2336894 0.4665129), wk = 0.0034014 k( 218) = ( 0.1269841 0.2199430 0.4665129), wk = 0.0034014 k( 219) = ( 0.1190476 0.2061965 0.4665129), wk = 0.0034014 k( 220) = ( 0.1111111 0.1924501 0.4665129), wk = 0.0034014 k( 221) = ( 0.1031746 0.1787036 0.4665129), wk = 0.0034014 k( 222) = ( 0.0952381 0.1649572 0.4665129), wk = 0.0034014 k( 223) = ( 0.0873016 0.1512108 0.4665129), wk = 0.0034014 k( 224) = ( 0.0793651 0.1374644 0.4665129), wk = 0.0034014 k( 225) = ( 0.0714286 0.1237179 0.4665129), wk = 0.0034014 k( 226) = ( 0.0634921 0.1099715 0.4665129), wk = 0.0034014 k( 227) = ( 0.0555556 0.0962251 0.4665129), wk = 0.0034014 k( 228) = ( 0.0476191 0.0824786 0.4665129), wk = 0.0034014 k( 229) = ( 0.0396825 0.0687322 0.4665129), wk = 0.0034014 k( 230) = ( 0.0317460 0.0549857 0.4665129), wk = 0.0034014 k( 231) = ( 0.0238095 0.0412393 0.4665129), wk = 0.0034014 k( 232) = ( 0.0158730 0.0274929 0.4665129), wk = 0.0034014 k( 233) = ( 0.0079365 0.0137464 0.4665129), wk = 0.0034014 k( 234) = ( 0.0000000 0.0000000 0.4665129), wk = 0.0034014 k( 235) = ( 0.5000000 0.2886751 0.4665129), wk = 0.0034014 k( 236) = ( 0.5000000 0.2886751 0.4504263), wk = 0.0034014 k( 237) = ( 0.5000000 0.2886751 0.4343396), wk = 0.0034014 k( 238) = ( 0.5000000 0.2886751 0.4182530), wk = 0.0034014 k( 239) = ( 0.5000000 0.2886751 0.4021663), wk = 0.0034014 k( 240) = ( 0.5000000 0.2886751 0.3860797), wk = 0.0034014 k( 241) = ( 0.5000000 0.2886751 0.3699930), wk = 0.0034014 k( 242) = ( 0.5000000 0.2886751 0.3539063), wk = 0.0034014 k( 243) = ( 0.5000000 0.2886751 0.3378197), wk = 0.0034014 k( 244) = ( 0.5000000 0.2886751 0.3217330), wk = 0.0034014 k( 245) = ( 0.5000000 0.2886751 0.3056464), wk = 0.0034014 k( 246) = ( 0.5000000 0.2886751 0.2895597), wk = 0.0034014 k( 247) = ( 0.5000000 0.2886751 0.2734731), wk = 0.0034014 k( 248) = ( 0.5000000 0.2886751 0.2573864), wk = 0.0034014 k( 249) = ( 0.5000000 0.2886751 0.2412998), wk = 0.0034014 k( 250) = ( 0.5000000 0.2886751 0.2252131), wk = 0.0034014 k( 251) = ( 0.5000000 0.2886751 0.2091265), wk = 0.0034014 k( 252) = ( 0.5000000 0.2886751 0.1930398), wk = 0.0034014 k( 253) = ( 0.5000000 0.2886751 0.1769532), wk = 0.0034014 k( 254) = ( 0.5000000 0.2886751 0.1608665), wk = 0.0034014 k( 255) = ( 0.5000000 0.2886751 0.1447799), wk = 0.0034014 k( 256) = ( 0.5000000 0.2886751 0.1286932), wk = 0.0034014 k( 257) = ( 0.5000000 0.2886751 0.1126066), wk = 0.0034014 k( 258) = ( 0.5000000 0.2886751 0.0965199), wk = 0.0034014 k( 259) = ( 0.5000000 0.2886751 0.0804333), wk = 0.0034014 k( 260) = ( 0.5000000 0.2886751 0.0643466), wk = 0.0034014 k( 261) = ( 0.5000000 0.2886751 0.0482600), wk = 0.0034014 k( 262) = ( 0.5000000 0.2886751 0.0321733), wk = 0.0034014 k( 263) = ( 0.5000000 0.2886751 0.0160867), wk = 0.0034014 k( 264) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034014 k( 265) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034014 k( 266) = ( 0.3333333 0.5773503 0.0160867), wk = 0.0034014 k( 267) = ( 0.3333333 0.5773503 0.0321733), wk = 0.0034014 k( 268) = ( 0.3333333 0.5773503 0.0482600), wk = 0.0034014 k( 269) = ( 0.3333333 0.5773503 0.0643466), wk = 0.0034014 k( 270) = ( 0.3333333 0.5773503 0.0804333), wk = 0.0034014 k( 271) = ( 0.3333333 0.5773503 0.0965199), wk = 0.0034014 k( 272) = ( 0.3333333 0.5773503 0.1126066), wk = 0.0034014 k( 273) = ( 0.3333333 0.5773503 0.1286932), wk = 0.0034014 k( 274) = ( 0.3333333 0.5773503 0.1447799), wk = 0.0034014 k( 275) = ( 0.3333333 0.5773503 0.1608665), wk = 0.0034014 k( 276) = ( 0.3333333 0.5773503 0.1769532), wk = 0.0034014 k( 277) = ( 0.3333333 0.5773503 0.1930398), wk = 0.0034014 k( 278) = ( 0.3333333 0.5773503 0.2091265), wk = 0.0034014 k( 279) = ( 0.3333333 0.5773503 0.2252131), wk = 0.0034014 k( 280) = ( 0.3333333 0.5773503 0.2412998), wk = 0.0034014 k( 281) = ( 0.3333333 0.5773503 0.2573864), wk = 0.0034014 k( 282) = ( 0.3333333 0.5773503 0.2734731), wk = 0.0034014 k( 283) = ( 0.3333333 0.5773503 0.2895597), wk = 0.0034014 k( 284) = ( 0.3333333 0.5773503 0.3056464), wk = 0.0034014 k( 285) = ( 0.3333333 0.5773503 0.3217330), wk = 0.0034014 k( 286) = ( 0.3333333 0.5773503 0.3378197), wk = 0.0034014 k( 287) = ( 0.3333333 0.5773503 0.3539063), wk = 0.0034014 k( 288) = ( 0.3333333 0.5773503 0.3699930), wk = 0.0034014 k( 289) = ( 0.3333333 0.5773503 0.3860797), wk = 0.0034014 k( 290) = ( 0.3333333 0.5773503 0.4021663), wk = 0.0034014 k( 291) = ( 0.3333333 0.5773503 0.4182530), wk = 0.0034014 k( 292) = ( 0.3333333 0.5773503 0.4343396), wk = 0.0034014 k( 293) = ( 0.3333333 0.5773503 0.4504263), wk = 0.0034014 k( 294) = ( 0.3333333 0.5773503 0.4665129), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 0.0000000 -0.0000000), wk = 0.0034014 k( 3) = ( 0.0277778 0.0000000 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0555556 0.0000000 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0694444 0.0000000 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0972222 -0.0000000 -0.0000000), wk = 0.0034014 k( 9) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0034014 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0034014 k( 11) = ( 0.1388889 0.0000000 -0.0000000), wk = 0.0034014 k( 12) = ( 0.1527778 0.0000000 -0.0000000), wk = 0.0034014 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0034014 k( 14) = ( 0.1805556 0.0000000 -0.0000000), wk = 0.0034014 k( 15) = ( 0.1944444 -0.0000000 -0.0000000), wk = 0.0034014 k( 16) = ( 0.2083333 0.0000000 -0.0000000), wk = 0.0034014 k( 17) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0034014 k( 18) = ( 0.2361111 0.0000000 -0.0000000), wk = 0.0034014 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0034014 k( 20) = ( 0.2638889 -0.0000000 -0.0000000), wk = 0.0034014 k( 21) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0034014 k( 22) = ( 0.2916667 0.0000000 -0.0000000), wk = 0.0034014 k( 23) = ( 0.3055556 0.0000000 -0.0000000), wk = 0.0034014 k( 24) = ( 0.3194444 0.0000000 -0.0000000), wk = 0.0034014 k( 25) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0034014 k( 26) = ( 0.3472222 0.0000000 -0.0000000), wk = 0.0034014 k( 27) = ( 0.3611111 0.0000000 -0.0000000), wk = 0.0034014 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0034014 k( 29) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0034014 k( 30) = ( 0.4027778 -0.0000000 -0.0000000), wk = 0.0034014 k( 31) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0034014 k( 32) = ( 0.4305556 0.0000000 -0.0000000), wk = 0.0034014 k( 33) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0034014 k( 34) = ( 0.4583333 0.0000000 -0.0000000), wk = 0.0034014 k( 35) = ( 0.4722222 0.0000000 -0.0000000), wk = 0.0034014 k( 36) = ( 0.4861111 0.0000000 -0.0000000), wk = 0.0034014 k( 37) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034014 k( 38) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034014 k( 39) = ( 0.4920635 0.0158730 -0.0000000), wk = 0.0034014 k( 40) = ( 0.4841270 0.0317460 -0.0000000), wk = 0.0034014 k( 41) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0034014 k( 42) = ( 0.4682540 0.0634921 -0.0000000), wk = 0.0034014 k( 43) = ( 0.4603175 0.0793651 -0.0000000), wk = 0.0034014 k( 44) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0034014 k( 45) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0034014 k( 46) = ( 0.4365079 0.1269841 0.0000000), wk = 0.0034014 k( 47) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0034014 k( 48) = ( 0.4206349 0.1587302 -0.0000000), wk = 0.0034014 k( 49) = ( 0.4126984 0.1746032 -0.0000000), wk = 0.0034014 k( 50) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0034014 k( 51) = ( 0.3968254 0.2063492 -0.0000000), wk = 0.0034014 k( 52) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0034014 k( 53) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0034014 k( 54) = ( 0.3730159 0.2539683 -0.0000000), wk = 0.0034014 k( 55) = ( 0.3650794 0.2698413 0.0000000), wk = 0.0034014 k( 56) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0034014 k( 57) = ( 0.3492063 0.3015873 -0.0000000), wk = 0.0034014 k( 58) = ( 0.3412698 0.3174603 -0.0000000), wk = 0.0034014 k( 59) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034014 k( 60) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034014 k( 61) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0034014 k( 62) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0034014 k( 63) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0034014 k( 64) = ( 0.3015873 0.3015873 0.0000000), wk = 0.0034014 k( 65) = ( 0.2936508 0.2936508 -0.0000000), wk = 0.0034014 k( 66) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0034014 k( 67) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0034014 k( 68) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0034014 k( 69) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0034014 k( 70) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0034014 k( 71) = ( 0.2460317 0.2460317 -0.0000000), wk = 0.0034014 k( 72) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0034014 k( 73) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0034014 k( 74) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0034014 k( 75) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0034014 k( 76) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0034014 k( 77) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0034014 k( 78) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0034014 k( 79) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0034014 k( 80) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0034014 k( 81) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0034014 k( 82) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0034014 k( 83) = ( 0.1507937 0.1507937 0.0000000), wk = 0.0034014 k( 84) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0034014 k( 85) = ( 0.1349206 0.1349206 -0.0000000), wk = 0.0034014 k( 86) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0034014 k( 87) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0034014 k( 88) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0034014 k( 89) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0034014 k( 90) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0034014 k( 91) = ( 0.0873016 0.0873016 0.0000000), wk = 0.0034014 k( 92) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0034014 k( 93) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0034014 k( 94) = ( 0.0634921 0.0634921 -0.0000000), wk = 0.0034014 k( 95) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0034014 k( 96) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0034014 k( 97) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0034014 k( 98) = ( 0.0317460 0.0317460 -0.0000000), wk = 0.0034014 k( 99) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0034014 k( 100) = ( 0.0158730 0.0158730 -0.0000000), wk = 0.0034014 k( 101) = ( 0.0079365 0.0079365 -0.0000000), wk = 0.0034014 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 104) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0034014 k( 105) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0034014 k( 106) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0034014 k( 107) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0034014 k( 108) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0034014 k( 109) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0034014 k( 110) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0034014 k( 111) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0034014 k( 112) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0034014 k( 113) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0034014 k( 114) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0034014 k( 115) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0034014 k( 116) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0034014 k( 117) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0034014 k( 118) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0034014 k( 119) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0034014 k( 120) = ( 0.0000000 0.0000000 0.2931034), wk = 0.0034014 k( 121) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0034014 k( 122) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0034014 k( 123) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0034014 k( 124) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0034014 k( 125) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0034014 k( 126) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0034014 k( 127) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0034014 k( 128) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0034014 k( 129) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0034014 k( 130) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0034014 k( 131) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0034014 k( 132) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034014 k( 134) = ( 0.0138889 0.0000000 0.5000000), wk = 0.0034014 k( 135) = ( 0.0277778 0.0000000 0.5000000), wk = 0.0034014 k( 136) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0034014 k( 137) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0034014 k( 138) = ( 0.0694444 0.0000000 0.5000000), wk = 0.0034014 k( 139) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0034014 k( 140) = ( 0.0972222 -0.0000000 0.5000000), wk = 0.0034014 k( 141) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0034014 k( 142) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0034014 k( 143) = ( 0.1388889 0.0000000 0.5000000), wk = 0.0034014 k( 144) = ( 0.1527778 0.0000000 0.5000000), wk = 0.0034014 k( 145) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0034014 k( 146) = ( 0.1805556 0.0000000 0.5000000), wk = 0.0034014 k( 147) = ( 0.1944444 -0.0000000 0.5000000), wk = 0.0034014 k( 148) = ( 0.2083333 0.0000000 0.5000000), wk = 0.0034014 k( 149) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0034014 k( 150) = ( 0.2361111 0.0000000 0.5000000), wk = 0.0034014 k( 151) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0034014 k( 152) = ( 0.2638889 -0.0000000 0.5000000), wk = 0.0034014 k( 153) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0034014 k( 154) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0034014 k( 155) = ( 0.3055556 0.0000000 0.5000000), wk = 0.0034014 k( 156) = ( 0.3194444 0.0000000 0.5000000), wk = 0.0034014 k( 157) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0034014 k( 158) = ( 0.3472222 0.0000000 0.5000000), wk = 0.0034014 k( 159) = ( 0.3611111 0.0000000 0.5000000), wk = 0.0034014 k( 160) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0034014 k( 161) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0034014 k( 162) = ( 0.4027778 -0.0000000 0.5000000), wk = 0.0034014 k( 163) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0034014 k( 164) = ( 0.4305556 0.0000000 0.5000000), wk = 0.0034014 k( 165) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0034014 k( 166) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0034014 k( 167) = ( 0.4722222 0.0000000 0.5000000), wk = 0.0034014 k( 168) = ( 0.4861111 0.0000000 0.5000000), wk = 0.0034014 k( 169) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 170) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 171) = ( 0.4920635 0.0158730 0.5000000), wk = 0.0034014 k( 172) = ( 0.4841270 0.0317460 0.5000000), wk = 0.0034014 k( 173) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0034014 k( 174) = ( 0.4682540 0.0634921 0.5000000), wk = 0.0034014 k( 175) = ( 0.4603175 0.0793651 0.5000000), wk = 0.0034014 k( 176) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0034014 k( 177) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0034014 k( 178) = ( 0.4365079 0.1269841 0.5000000), wk = 0.0034014 k( 179) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0034014 k( 180) = ( 0.4206349 0.1587302 0.5000000), wk = 0.0034014 k( 181) = ( 0.4126984 0.1746032 0.5000000), wk = 0.0034014 k( 182) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0034014 k( 183) = ( 0.3968254 0.2063492 0.5000000), wk = 0.0034014 k( 184) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0034014 k( 185) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0034014 k( 186) = ( 0.3730159 0.2539683 0.5000000), wk = 0.0034014 k( 187) = ( 0.3650794 0.2698413 0.5000000), wk = 0.0034014 k( 188) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0034014 k( 189) = ( 0.3492063 0.3015873 0.5000000), wk = 0.0034014 k( 190) = ( 0.3412698 0.3174603 0.5000000), wk = 0.0034014 k( 191) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034014 k( 192) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034014 k( 193) = ( 0.3253968 0.3253968 0.5000000), wk = 0.0034014 k( 194) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0034014 k( 195) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0034014 k( 196) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0034014 k( 197) = ( 0.2936508 0.2936508 0.5000000), wk = 0.0034014 k( 198) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0034014 k( 199) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0034014 k( 200) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0034014 k( 201) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0034014 k( 202) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0034014 k( 203) = ( 0.2460317 0.2460317 0.5000000), wk = 0.0034014 k( 204) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0034014 k( 205) = ( 0.2301587 0.2301587 0.5000000), wk = 0.0034014 k( 206) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0034014 k( 207) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0034014 k( 208) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0034014 k( 209) = ( 0.1984127 0.1984127 0.5000000), wk = 0.0034014 k( 210) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0034014 k( 211) = ( 0.1825397 0.1825397 0.5000000), wk = 0.0034014 k( 212) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0034014 k( 213) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0034014 k( 214) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0034014 k( 215) = ( 0.1507937 0.1507937 0.5000000), wk = 0.0034014 k( 216) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0034014 k( 217) = ( 0.1349206 0.1349206 0.5000000), wk = 0.0034014 k( 218) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0034014 k( 219) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0034014 k( 220) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0034014 k( 221) = ( 0.1031746 0.1031746 0.5000000), wk = 0.0034014 k( 222) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0034014 k( 223) = ( 0.0873016 0.0873016 0.5000000), wk = 0.0034014 k( 224) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0034014 k( 225) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0034014 k( 226) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0034014 k( 227) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0034014 k( 228) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0034014 k( 229) = ( 0.0396825 0.0396825 0.5000000), wk = 0.0034014 k( 230) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0034014 k( 231) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0034014 k( 232) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0034014 k( 233) = ( 0.0079365 0.0079365 0.5000000), wk = 0.0034014 k( 234) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034014 k( 235) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 236) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0034014 k( 237) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0034014 k( 238) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0034014 k( 239) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0034014 k( 240) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0034014 k( 241) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0034014 k( 242) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0034014 k( 243) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0034014 k( 244) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0034014 k( 245) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0034014 k( 246) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0034014 k( 247) = ( 0.5000000 0.0000000 0.2931034), wk = 0.0034014 k( 248) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0034014 k( 249) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0034014 k( 250) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0034014 k( 251) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0034014 k( 252) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0034014 k( 253) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0034014 k( 254) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0034014 k( 255) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0034014 k( 256) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0034014 k( 257) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0034014 k( 258) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0034014 k( 259) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0034014 k( 260) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0034014 k( 261) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0034014 k( 262) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0034014 k( 263) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0034014 k( 264) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034014 k( 265) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034014 k( 266) = ( 0.3333333 0.3333333 0.0172414), wk = 0.0034014 k( 267) = ( 0.3333333 0.3333333 0.0344828), wk = 0.0034014 k( 268) = ( 0.3333333 0.3333333 0.0517241), wk = 0.0034014 k( 269) = ( 0.3333333 0.3333333 0.0689655), wk = 0.0034014 k( 270) = ( 0.3333333 0.3333333 0.0862069), wk = 0.0034014 k( 271) = ( 0.3333333 0.3333333 0.1034483), wk = 0.0034014 k( 272) = ( 0.3333333 0.3333333 0.1206897), wk = 0.0034014 k( 273) = ( 0.3333333 0.3333333 0.1379310), wk = 0.0034014 k( 274) = ( 0.3333333 0.3333333 0.1551724), wk = 0.0034014 k( 275) = ( 0.3333333 0.3333333 0.1724138), wk = 0.0034014 k( 276) = ( 0.3333333 0.3333333 0.1896552), wk = 0.0034014 k( 277) = ( 0.3333333 0.3333333 0.2068966), wk = 0.0034014 k( 278) = ( 0.3333333 0.3333333 0.2241379), wk = 0.0034014 k( 279) = ( 0.3333333 0.3333333 0.2413793), wk = 0.0034014 k( 280) = ( 0.3333333 0.3333333 0.2586207), wk = 0.0034014 k( 281) = ( 0.3333333 0.3333333 0.2758621), wk = 0.0034014 k( 282) = ( 0.3333333 0.3333333 0.2931034), wk = 0.0034014 k( 283) = ( 0.3333333 0.3333333 0.3103448), wk = 0.0034014 k( 284) = ( 0.3333333 0.3333333 0.3275862), wk = 0.0034014 k( 285) = ( 0.3333333 0.3333333 0.3448276), wk = 0.0034014 k( 286) = ( 0.3333333 0.3333333 0.3620690), wk = 0.0034014 k( 287) = ( 0.3333333 0.3333333 0.3793103), wk = 0.0034014 k( 288) = ( 0.3333333 0.3333333 0.3965517), wk = 0.0034014 k( 289) = ( 0.3333333 0.3333333 0.4137931), wk = 0.0034014 k( 290) = ( 0.3333333 0.3333333 0.4310345), wk = 0.0034014 k( 291) = ( 0.3333333 0.3333333 0.4482759), wk = 0.0034014 k( 292) = ( 0.3333333 0.3333333 0.4655172), wk = 0.0034014 k( 293) = ( 0.3333333 0.3333333 0.4827586), wk = 0.0034014 k( 294) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034014 Dense grid: 123319 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 28799 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 214, 48) NL pseudopotentials 0.23 Mb ( 107, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3425) G-vector shells 0.01 Mb ( 1584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 214, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 138, 2, 48) The potential is recalculated from file : ./BaPt.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.0 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.2 secs Computing kpt #: 9 total cpu time spent up to now is 8.8 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.8 secs Computing kpt #: 13 total cpu time spent up to now is 11.4 secs Computing kpt #: 14 total cpu time spent up to now is 12.0 secs Computing kpt #: 15 total cpu time spent up to now is 12.7 secs Computing kpt #: 16 total cpu time spent up to now is 13.4 secs Computing kpt #: 17 total cpu time spent up to now is 14.0 secs Computing kpt #: 18 total cpu time spent up to now is 14.7 secs Computing kpt #: 19 total cpu time spent up to now is 15.4 secs Computing kpt #: 20 total cpu time spent up to now is 16.0 secs Computing kpt #: 21 total cpu time spent up to now is 16.6 secs Computing kpt #: 22 total cpu time spent up to now is 17.2 secs Computing kpt #: 23 total cpu time spent up to now is 17.8 secs Computing kpt #: 24 total cpu time spent up to now is 18.4 secs Computing kpt #: 25 total cpu time spent up to now is 18.9 secs Computing kpt #: 26 total cpu time spent up to now is 19.5 secs Computing kpt #: 27 total cpu time spent up to now is 20.0 secs Computing kpt #: 28 total cpu time spent up to now is 20.6 secs Computing kpt #: 29 total cpu time spent up to now is 21.2 secs Computing kpt #: 30 total cpu time spent up to now is 21.7 secs Computing kpt #: 31 total cpu time spent up to now is 22.3 secs Computing kpt #: 32 total cpu time spent up to now is 22.8 secs Computing kpt #: 33 total cpu time spent up to now is 23.4 secs Computing kpt #: 34 total cpu time spent up to now is 23.9 secs Computing kpt #: 35 total cpu time spent up to now is 24.5 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 25.5 secs Computing kpt #: 38 total cpu time spent up to now is 26.1 secs Computing kpt #: 39 total cpu time spent up to now is 26.6 secs Computing kpt #: 40 total cpu time spent up to now is 27.2 secs Computing kpt #: 41 total cpu time spent up to now is 27.7 secs Computing kpt #: 42 total cpu time spent up to now is 28.3 secs Computing kpt #: 43 total cpu time spent up to now is 28.8 secs Computing kpt #: 44 total cpu time spent up to now is 29.4 secs Computing kpt #: 45 total cpu time spent up to now is 30.0 secs Computing kpt #: 46 total cpu time spent up to now is 30.5 secs Computing kpt #: 47 total cpu time spent up to now is 31.1 secs Computing kpt #: 48 total cpu time spent up to now is 31.7 secs Computing kpt #: 49 total cpu time spent up to now is 32.2 secs Computing kpt #: 50 total cpu time spent up to now is 32.8 secs Computing kpt #: 51 total cpu time spent up to now is 33.3 secs Computing kpt #: 52 total cpu time spent up to now is 33.9 secs Computing kpt #: 53 total cpu time spent up to now is 34.5 secs Computing kpt #: 54 total cpu time spent up to now is 35.1 secs Computing kpt #: 55 total cpu time spent up to now is 35.6 secs Computing kpt #: 56 total cpu time spent up to now is 36.2 secs Computing kpt #: 57 total cpu time spent up to now is 36.8 secs Computing kpt #: 58 total cpu time spent up to now is 37.4 secs Computing kpt #: 59 total cpu time spent up to now is 38.0 secs Computing kpt #: 60 total cpu time spent up to now is 38.6 secs Computing kpt #: 61 total cpu time spent up to now is 39.2 secs Computing kpt #: 62 total cpu time spent up to now is 39.8 secs Computing kpt #: 63 total cpu time spent up to now is 40.4 secs Computing kpt #: 64 total cpu time spent up to now is 40.9 secs Computing kpt #: 65 total cpu time spent up to now is 41.5 secs Computing kpt #: 66 total cpu time spent up to now is 42.1 secs Computing kpt #: 67 total cpu time spent up to now is 42.6 secs Computing kpt #: 68 total cpu time spent up to now is 43.2 secs Computing kpt #: 69 total cpu time spent up to now is 43.8 secs Computing kpt #: 70 total cpu time spent up to now is 44.3 secs Computing kpt #: 71 total cpu time spent up to now is 44.9 secs Computing kpt #: 72 total cpu time spent up to now is 45.5 secs Computing kpt #: 73 total cpu time spent up to now is 46.0 secs Computing kpt #: 74 total cpu time spent up to now is 46.6 secs Computing kpt #: 75 total cpu time spent up to now is 47.2 secs Computing kpt #: 76 total cpu time spent up to now is 47.8 secs Computing kpt #: 77 total cpu time spent up to now is 48.4 secs Computing kpt #: 78 total cpu time spent up to now is 49.0 secs Computing kpt #: 79 total cpu time spent up to now is 49.6 secs Computing kpt #: 80 total cpu time spent up to now is 50.2 secs Computing kpt #: 81 total cpu time spent up to now is 50.8 secs Computing kpt #: 82 total cpu time spent up to now is 51.4 secs Computing kpt #: 83 total cpu time spent up to now is 52.0 secs Computing kpt #: 84 total cpu time spent up to now is 52.7 secs Computing kpt #: 85 total cpu time spent up to now is 53.3 secs Computing kpt #: 86 total cpu time spent up to now is 53.9 secs Computing kpt #: 87 total cpu time spent up to now is 54.5 secs Computing kpt #: 88 total cpu time spent up to now is 55.1 secs Computing kpt #: 89 total cpu time spent up to now is 55.8 secs Computing kpt #: 90 total cpu time spent up to now is 56.4 secs Computing kpt #: 91 total cpu time spent up to now is 57.0 secs Computing kpt #: 92 total cpu time spent up to now is 57.6 secs Computing kpt #: 93 total cpu time spent up to now is 58.2 secs Computing kpt #: 94 total cpu time spent up to now is 58.9 secs Computing kpt #: 95 total cpu time spent up to now is 59.5 secs Computing kpt #: 96 total cpu time spent up to now is 60.2 secs Computing kpt #: 97 total cpu time spent up to now is 61.1 secs Computing kpt #: 98 total cpu time spent up to now is 62.2 secs Computing kpt #: 99 total cpu time spent up to now is 62.8 secs Computing kpt #: 100 total cpu time spent up to now is 63.4 secs Computing kpt #: 101 total cpu time spent up to now is 64.0 secs Computing kpt #: 102 total cpu time spent up to now is 64.7 secs Computing kpt #: 103 total cpu time spent up to now is 65.4 secs Computing kpt #: 104 total cpu time spent up to now is 66.1 secs Computing kpt #: 105 total cpu time spent up to now is 66.8 secs Computing kpt #: 106 total cpu time spent up to now is 67.4 secs Computing kpt #: 107 total cpu time spent up to now is 68.0 secs Computing kpt #: 108 total cpu time spent up to now is 68.7 secs Computing kpt #: 109 total cpu time spent up to now is 69.4 secs Computing kpt #: 110 total cpu time spent up to now is 70.5 secs Computing kpt #: 111 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.8 secs Computing kpt #: 112 total cpu time spent up to now is 72.9 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.3 secs Computing kpt #: 114 total cpu time spent up to now is 74.8 secs Computing kpt #: 115 total cpu time spent up to now is 75.4 secs Computing kpt #: 116 total cpu time spent up to now is 75.9 secs Computing kpt #: 117 total cpu time spent up to now is 76.5 secs Computing kpt #: 118 total cpu time spent up to now is 77.1 secs Computing kpt #: 119 total cpu time spent up to now is 77.7 secs Computing kpt #: 120 total cpu time spent up to now is 78.3 secs Computing kpt #: 121 total cpu time spent up to now is 78.8 secs Computing kpt #: 122 total cpu time spent up to now is 79.4 secs Computing kpt #: 123 total cpu time spent up to now is 79.9 secs Computing kpt #: 124 total cpu time spent up to now is 80.4 secs Computing kpt #: 125 total cpu time spent up to now is 80.9 secs Computing kpt #: 126 total cpu time spent up to now is 81.4 secs Computing kpt #: 127 total cpu time spent up to now is 81.9 secs Computing kpt #: 128 total cpu time spent up to now is 82.4 secs Computing kpt #: 129 total cpu time spent up to now is 82.8 secs Computing kpt #: 130 total cpu time spent up to now is 83.3 secs Computing kpt #: 131 total cpu time spent up to now is 83.8 secs Computing kpt #: 132 total cpu time spent up to now is 84.2 secs Computing kpt #: 133 total cpu time spent up to now is 84.7 secs Computing kpt #: 134 total cpu time spent up to now is 85.1 secs Computing kpt #: 135 total cpu time spent up to now is 85.6 secs Computing kpt #: 136 total cpu time spent up to now is 86.1 secs Computing kpt #: 137 total cpu time spent up to now is 86.6 secs Computing kpt #: 138 total cpu time spent up to now is 87.0 secs Computing kpt #: 139 total cpu time spent up to now is 87.5 secs Computing kpt #: 140 total cpu time spent up to now is 88.0 secs Computing kpt #: 141 total cpu time spent up to now is 88.4 secs Computing kpt #: 142 total cpu time spent up to now is 88.9 secs Computing kpt #: 143 total cpu time spent up to now is 89.3 secs Computing kpt #: 144 total cpu time spent up to now is 89.8 secs Computing kpt #: 145 total cpu time spent up to now is 90.2 secs Computing kpt #: 146 total cpu time spent up to now is 90.7 secs Computing kpt #: 147 total cpu time spent up to now is 91.1 secs Computing kpt #: 148 total cpu time spent up to now is 91.6 secs Computing kpt #: 149 total cpu time spent up to now is 92.0 secs Computing kpt #: 150 total cpu time spent up to now is 92.4 secs Computing kpt #: 151 total cpu time spent up to now is 92.9 secs Computing kpt #: 152 total cpu time spent up to now is 93.3 secs Computing kpt #: 153 total cpu time spent up to now is 93.8 secs Computing kpt #: 154 total cpu time spent up to now is 94.2 secs Computing kpt #: 155 total cpu time spent up to now is 94.6 secs Computing kpt #: 156 total cpu time spent up to now is 95.1 secs Computing kpt #: 157 total cpu time spent up to now is 95.5 secs Computing kpt #: 158 total cpu time spent up to now is 95.9 secs Computing kpt #: 159 total cpu time spent up to now is 96.4 secs Computing kpt #: 160 total cpu time spent up to now is 96.8 secs Computing kpt #: 161 total cpu time spent up to now is 97.3 secs Computing kpt #: 162 total cpu time spent up to now is 97.7 secs Computing kpt #: 163 total cpu time spent up to now is 98.2 secs Computing kpt #: 164 total cpu time spent up to now is 98.6 secs Computing kpt #: 165 total cpu time spent up to now is 99.1 secs Computing kpt #: 166 total cpu time spent up to now is 99.5 secs Computing kpt #: 167 total cpu time spent up to now is 100.0 secs Computing kpt #: 168 total cpu time spent up to now is 100.4 secs Computing kpt #: 169 total cpu time spent up to now is 100.9 secs Computing kpt #: 170 total cpu time spent up to now is 101.3 secs Computing kpt #: 171 total cpu time spent up to now is 101.8 secs Computing kpt #: 172 total cpu time spent up to now is 102.2 secs Computing kpt #: 173 total cpu time spent up to now is 102.7 secs Computing kpt #: 174 total cpu time spent up to now is 103.2 secs Computing kpt #: 175 total cpu time spent up to now is 103.6 secs Computing kpt #: 176 total cpu time spent up to now is 104.1 secs Computing kpt #: 177 total cpu time spent up to now is 104.6 secs Computing kpt #: 178 total cpu time spent up to now is 105.0 secs Computing kpt #: 179 total cpu time spent up to now is 105.5 secs Computing kpt #: 180 total cpu time spent up to now is 106.0 secs Computing kpt #: 181 total cpu time spent up to now is 106.4 secs Computing kpt #: 182 total cpu time spent up to now is 106.9 secs Computing kpt #: 183 total cpu time spent up to now is 107.4 secs Computing kpt #: 184 total cpu time spent up to now is 107.9 secs Computing kpt #: 185 total cpu time spent up to now is 108.3 secs Computing kpt #: 186 total cpu time spent up to now is 108.8 secs Computing kpt #: 187 total cpu time spent up to now is 109.2 secs Computing kpt #: 188 total cpu time spent up to now is 109.7 secs Computing kpt #: 189 total cpu time spent up to now is 110.1 secs Computing kpt #: 190 total cpu time spent up to now is 110.6 secs Computing kpt #: 191 total cpu time spent up to now is 111.1 secs Computing kpt #: 192 total cpu time spent up to now is 111.5 secs Computing kpt #: 193 total cpu time spent up to now is 112.0 secs Computing kpt #: 194 total cpu time spent up to now is 112.4 secs Computing kpt #: 195 total cpu time spent up to now is 112.9 secs Computing kpt #: 196 total cpu time spent up to now is 113.4 secs Computing kpt #: 197 total cpu time spent up to now is 113.9 secs Computing kpt #: 198 total cpu time spent up to now is 114.4 secs Computing kpt #: 199 total cpu time spent up to now is 114.9 secs Computing kpt #: 200 total cpu time spent up to now is 115.4 secs Computing kpt #: 201 total cpu time spent up to now is 115.9 secs Computing kpt #: 202 total cpu time spent up to now is 116.4 secs Computing kpt #: 203 total cpu time spent up to now is 116.9 secs Computing kpt #: 204 total cpu time spent up to now is 117.4 secs Computing kpt #: 205 total cpu time spent up to now is 117.9 secs Computing kpt #: 206 total cpu time spent up to now is 118.4 secs Computing kpt #: 207 total cpu time spent up to now is 118.8 secs Computing kpt #: 208 total cpu time spent up to now is 119.3 secs Computing kpt #: 209 total cpu time spent up to now is 119.7 secs Computing kpt #: 210 total cpu time spent up to now is 120.2 secs Computing kpt #: 211 total cpu time spent up to now is 120.6 secs Computing kpt #: 212 total cpu time spent up to now is 121.1 secs Computing kpt #: 213 total cpu time spent up to now is 121.5 secs Computing kpt #: 214 total cpu time spent up to now is 122.0 secs Computing kpt #: 215 total cpu time spent up to now is 122.4 secs Computing kpt #: 216 total cpu time spent up to now is 122.9 secs Computing kpt #: 217 total cpu time spent up to now is 123.3 secs Computing kpt #: 218 total cpu time spent up to now is 123.7 secs Computing kpt #: 219 total cpu time spent up to now is 124.2 secs Computing kpt #: 220 total cpu time spent up to now is 124.6 secs Computing kpt #: 221 total cpu time spent up to now is 125.1 secs Computing kpt #: 222 total cpu time spent up to now is 125.5 secs Computing kpt #: 223 total cpu time spent up to now is 125.9 secs Computing kpt #: 224 total cpu time spent up to now is 126.4 secs Computing kpt #: 225 total cpu time spent up to now is 126.9 secs Computing kpt #: 226 total cpu time spent up to now is 127.3 secs Computing kpt #: 227 total cpu time spent up to now is 127.8 secs Computing kpt #: 228 total cpu time spent up to now is 128.3 secs Computing kpt #: 229 total cpu time spent up to now is 128.7 secs Computing kpt #: 230 total cpu time spent up to now is 129.2 secs Computing kpt #: 231 total cpu time spent up to now is 129.7 secs Computing kpt #: 232 total cpu time spent up to now is 130.1 secs Computing kpt #: 233 total cpu time spent up to now is 130.6 secs Computing kpt #: 234 total cpu time spent up to now is 131.1 secs Computing kpt #: 235 total cpu time spent up to now is 131.5 secs Computing kpt #: 236 total cpu time spent up to now is 132.0 secs Computing kpt #: 237 total cpu time spent up to now is 132.4 secs Computing kpt #: 238 total cpu time spent up to now is 132.9 secs Computing kpt #: 239 total cpu time spent up to now is 133.4 secs Computing kpt #: 240 total cpu time spent up to now is 134.0 secs Computing kpt #: 241 total cpu time spent up to now is 134.5 secs Computing kpt #: 242 total cpu time spent up to now is 135.4 secs Computing kpt #: 243 total cpu time spent up to now is 136.0 secs Computing kpt #: 244 total cpu time spent up to now is 136.6 secs Computing kpt #: 245 total cpu time spent up to now is 137.2 secs Computing kpt #: 246 total cpu time spent up to now is 137.7 secs Computing kpt #: 247 total cpu time spent up to now is 138.2 secs Computing kpt #: 248 total cpu time spent up to now is 138.7 secs Computing kpt #: 249 total cpu time spent up to now is 139.2 secs Computing kpt #: 250 total cpu time spent up to now is 139.8 secs Computing kpt #: 251 total cpu time spent up to now is 140.3 secs Computing kpt #: 252 total cpu time spent up to now is 140.9 secs Computing kpt #: 253 total cpu time spent up to now is 141.4 secs Computing kpt #: 254 total cpu time spent up to now is 141.9 secs Computing kpt #: 255 total cpu time spent up to now is 142.5 secs Computing kpt #: 256 total cpu time spent up to now is 143.0 secs Computing kpt #: 257 total cpu time spent up to now is 143.5 secs Computing kpt #: 258 total cpu time spent up to now is 144.1 secs Computing kpt #: 259 total cpu time spent up to now is 144.6 secs Computing kpt #: 260 total cpu time spent up to now is 145.2 secs Computing kpt #: 261 total cpu time spent up to now is 145.7 secs Computing kpt #: 262 total cpu time spent up to now is 146.2 secs Computing kpt #: 263 total cpu time spent up to now is 146.8 secs Computing kpt #: 264 total cpu time spent up to now is 147.3 secs Computing kpt #: 265 total cpu time spent up to now is 147.9 secs Computing kpt #: 266 total cpu time spent up to now is 148.5 secs Computing kpt #: 267 total cpu time spent up to now is 149.1 secs Computing kpt #: 268 total cpu time spent up to now is 149.7 secs Computing kpt #: 269 total cpu time spent up to now is 150.3 secs Computing kpt #: 270 total cpu time spent up to now is 150.9 secs Computing kpt #: 271 total cpu time spent up to now is 151.5 secs Computing kpt #: 272 total cpu time spent up to now is 152.1 secs Computing kpt #: 273 total cpu time spent up to now is 152.6 secs Computing kpt #: 274 total cpu time spent up to now is 153.1 secs Computing kpt #: 275 total cpu time spent up to now is 153.7 secs Computing kpt #: 276 total cpu time spent up to now is 154.2 secs Computing kpt #: 277 total cpu time spent up to now is 154.7 secs Computing kpt #: 278 total cpu time spent up to now is 155.2 secs Computing kpt #: 279 total cpu time spent up to now is 155.7 secs Computing kpt #: 280 total cpu time spent up to now is 156.2 secs Computing kpt #: 281 total cpu time spent up to now is 156.7 secs Computing kpt #: 282 total cpu time spent up to now is 157.2 secs Computing kpt #: 283 total cpu time spent up to now is 157.6 secs Computing kpt #: 284 total cpu time spent up to now is 158.1 secs Computing kpt #: 285 total cpu time spent up to now is 158.6 secs Computing kpt #: 286 total cpu time spent up to now is 159.1 secs Computing kpt #: 287 total cpu time spent up to now is 159.6 secs Computing kpt #: 288 total cpu time spent up to now is 160.1 secs Computing kpt #: 289 total cpu time spent up to now is 160.6 secs Computing kpt #: 290 total cpu time spent up to now is 161.1 secs Computing kpt #: 291 total cpu time spent up to now is 161.6 secs Computing kpt #: 292 total cpu time spent up to now is 162.1 secs Computing kpt #: 293 total cpu time spent up to now is 162.6 secs Computing kpt #: 294 total cpu time spent up to now is 163.0 secs ethr = 2.50E-08, avg # of iterations = 27.1 total cpu time spent up to now is 163.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3573 PWs) bands (ev): -17.1903 -17.1903 -17.0109 -17.0109 -4.0952 -4.0952 -3.6022 -3.6022 -2.3115 -2.3115 -2.0748 -2.0748 -1.5570 -1.5570 -1.4968 -1.4968 4.8444 4.8444 6.4929 6.4929 6.6791 6.6791 6.7278 6.7278 7.6419 7.6419 7.8485 7.8485 8.3376 8.3376 8.7493 8.7493 9.1269 9.1269 9.5877 9.5877 9.5932 9.5932 10.2077 10.2077 10.8347 10.8347 11.3057 11.3057 13.7069 13.7069 13.7817 13.7817 k = 0.0139 0.0080-0.0000 ( 3569 PWs) bands (ev): -17.1902 -17.1902 -17.0110 -17.0110 -4.0950 -4.0950 -3.6026 -3.6026 -2.3112 -2.3112 -2.0747 -2.0747 -1.5576 -1.5576 -1.4973 -1.4973 4.8458 4.8458 6.4931 6.4931 6.6804 6.6804 6.7281 6.7281 7.6420 7.6420 7.8478 7.8478 8.3386 8.3386 8.7479 8.7479 9.1247 9.1247 9.5876 9.5876 9.5966 9.5966 10.2074 10.2074 10.8347 10.8347 11.3048 11.3048 13.6776 13.6776 13.7886 13.7886 k = 0.0278 0.0160-0.0000 ( 3573 PWs) bands (ev): -17.1899 -17.1899 -17.0112 -17.0112 -4.0943 -4.0943 -3.6037 -3.6037 -2.3103 -2.3103 -2.0742 -2.0742 -1.5595 -1.5595 -1.4988 -1.4988 4.8499 4.8499 6.4937 6.4937 6.6846 6.6846 6.7291 6.7291 7.6421 7.6421 7.8460 7.8460 8.3419 8.3419 8.7436 8.7436 9.1182 9.1182 9.5874 9.5874 9.6067 9.6067 10.2065 10.2065 10.8344 10.8344 11.3025 11.3025 13.6080 13.6080 13.8090 13.8090 k = 0.0417 0.0241-0.0000 ( 3577 PWs) bands (ev): -17.1894 -17.1894 -17.0115 -17.0115 -4.0933 -4.0933 -3.6057 -3.6057 -2.3087 -2.3087 -2.0735 -2.0735 -1.5627 -1.5627 -1.5012 -1.5012 4.8568 4.8568 6.4945 6.4945 6.6914 6.6914 6.7307 6.7307 7.6421 7.6421 7.8431 7.8431 8.3473 8.3473 8.7366 8.7366 9.1074 9.1074 9.5870 9.5870 9.6235 9.6235 10.2052 10.2052 10.8330 10.8330 11.3000 11.3000 13.5219 13.5219 13.8415 13.8415 k = 0.0556 0.0321-0.0000 ( 3573 PWs) bands (ev): -17.1888 -17.1888 -17.0120 -17.0120 -4.0918 -4.0918 -3.6084 -3.6084 -2.3065 -2.3065 -2.0726 -2.0726 -1.5672 -1.5672 -1.5045 -1.5045 4.8662 4.8662 6.4957 6.4957 6.7010 6.7010 6.7332 6.7332 7.6418 7.6418 7.8394 7.8394 8.3548 8.3548 8.7268 8.7268 9.0924 9.0924 9.5864 9.5864 9.6468 9.6468 10.2033 10.2033 10.8292 10.8292 11.2993 11.2993 13.4305 13.4305 13.8729 13.8729 k = 0.0694 0.0401-0.0000 ( 3573 PWs) bands (ev): -17.1879 -17.1879 -17.0126 -17.0126 -4.0898 -4.0898 -3.6118 -3.6118 -2.3037 -2.3037 -2.0713 -2.0713 -1.5731 -1.5731 -1.5084 -1.5084 4.8780 4.8780 6.4971 6.4971 6.7131 6.7131 6.7368 6.7368 7.6408 7.6408 7.8355 7.8355 8.3644 8.3644 8.7144 8.7144 9.0734 9.0734 9.5857 9.5857 9.6764 9.6764 10.2010 10.2010 10.8218 10.8218 11.3025 11.3025 13.3383 13.3383 13.7941 13.7941 k = 0.0833 0.0481-0.0000 ( 3571 PWs) bands (ev): -17.1869 -17.1869 -17.0134 -17.0134 -4.0875 -4.0875 -3.6160 -3.6160 -2.3003 -2.3003 -2.0698 -2.0698 -1.5802 -1.5802 -1.5130 -1.5130 4.8921 4.8921 6.4987 6.4987 6.7266 6.7266 6.7427 6.7427 7.6387 7.6387 7.8318 7.8318 8.3760 8.3760 8.6996 8.6996 9.0505 9.0505 9.5850 9.5850 9.7121 9.7121 10.1983 10.1983 10.8093 10.8093 11.3118 11.3118 13.2471 13.2471 13.6945 13.6945 k = 0.0972 0.0561-0.0000 ( 3571 PWs) bands (ev): -17.1857 -17.1857 -17.0143 -17.0143 -4.0848 -4.0848 -3.6208 -3.6208 -2.2963 -2.2963 -2.0681 -2.0681 -1.5887 -1.5887 -1.5181 -1.5181 4.9081 4.9081 6.5003 6.5003 6.7376 6.7376 6.7550 6.7550 7.6350 7.6350 7.8290 7.8290 8.3896 8.3896 8.6825 8.6825 9.0239 9.0239 9.5841 9.5841 9.7536 9.7536 10.1952 10.1952 10.7912 10.7912 11.3286 11.3286 13.1576 13.1576 13.5985 13.5985 k = 0.1111 0.0642-0.0000 ( 3587 PWs) bands (ev): -17.1844 -17.1844 -17.0153 -17.0153 -4.0817 -4.0817 -3.6264 -3.6264 -2.2917 -2.2917 -2.0661 -2.0661 -1.5985 -1.5985 -1.5237 -1.5237 4.9258 4.9258 6.5021 6.5021 6.7449 6.7449 6.7750 6.7750 7.6292 7.6292 7.8278 7.8278 8.4051 8.4051 8.6632 8.6632 8.9939 8.9939 9.5831 9.5831 9.8006 9.8006 10.1918 10.1918 10.7675 10.7675 11.3536 11.3536 13.0701 13.0701 13.5078 13.5078 k = 0.1250 0.0722-0.0000 ( 3587 PWs) bands (ev): -17.1828 -17.1828 -17.0165 -17.0165 -4.0782 -4.0782 -3.6325 -3.6325 -2.2867 -2.2867 -2.0639 -2.0639 -1.6095 -1.6095 -1.5296 -1.5296 4.9450 4.9450 6.5038 6.5038 6.7517 6.7517 6.7996 6.7996 7.6209 7.6209 7.8285 7.8285 8.4224 8.4224 8.6420 8.6420 8.9608 8.9608 9.5821 9.5821 9.8527 9.8527 10.1882 10.1882 10.7390 10.7390 11.3868 11.3868 12.9844 12.9844 13.4232 13.4232 k = 0.1389 0.0802-0.0000 ( 3583 PWs) bands (ev): -17.1811 -17.1811 -17.0177 -17.0177 -4.0744 -4.0744 -3.6393 -3.6393 -2.2811 -2.2811 -2.0616 -2.0616 -1.6216 -1.6216 -1.5358 -1.5358 4.9652 4.9652 6.5055 6.5055 6.7589 6.7589 6.8279 6.8279 7.6098 7.6098 7.8316 7.8316 8.4414 8.4414 8.6192 8.6192 8.9249 8.9249 9.5811 9.5811 9.9094 9.9094 10.1843 10.1843 10.7069 10.7069 11.4275 11.4275 12.9001 12.9001 13.3453 13.3453 k = 0.1528 0.0882-0.0000 ( 3591 PWs) bands (ev): -17.1793 -17.1793 -17.0191 -17.0191 -4.0703 -4.0703 -3.6467 -3.6467 -2.2751 -2.2751 -2.0590 -2.0590 -1.6346 -1.6346 -1.5423 -1.5423 4.9863 4.9863 6.5071 6.5071 6.7669 6.7669 6.8597 6.8597 7.5961 7.5961 7.8372 7.8372 8.4619 8.4619 8.5949 8.5949 8.8866 8.8866 9.5800 9.5800 9.9701 9.9701 10.1804 10.1804 10.6724 10.6724 11.4751 11.4751 12.8170 12.8170 13.2746 13.2746 k = 0.1667 0.0962-0.0000 ( 3591 PWs) bands (ev): -17.1773 -17.1773 -17.0207 -17.0207 -4.0658 -4.0658 -3.6546 -3.6546 -2.2687 -2.2687 -2.0564 -2.0564 -1.6484 -1.6484 -1.5490 -1.5490 5.0079 5.0079 6.5087 6.5087 6.7756 6.7756 6.8949 6.8949 7.5799 7.5799 7.8451 7.8451 8.4838 8.4838 8.5693 8.5693 8.8462 8.8462 9.5790 9.5790 10.0337 10.0337 10.1768 10.1768 10.6369 10.6369 11.5288 11.5288 12.7349 12.7349 13.2117 13.2117 k = 0.1806 0.1042-0.0000 ( 3591 PWs) bands (ev): -17.1751 -17.1751 -17.0223 -17.0223 -4.0611 -4.0611 -3.6630 -3.6630 -2.2619 -2.2619 -2.0537 -2.0537 -1.6628 -1.6628 -1.5559 -1.5559 5.0297 5.0297 6.5103 6.5103 6.7850 6.7850 6.9333 6.9333 7.5615 7.5615 7.8552 7.8552 8.5067 8.5067 8.5429 8.5429 8.8044 8.8044 9.5780 9.5780 10.0973 10.0973 10.1752 10.1752 10.6022 10.6022 11.5878 11.5878 12.6535 12.6535 13.1567 13.1567 k = 0.1944 0.1123-0.0000 ( 3585 PWs) bands (ev): -17.1729 -17.1729 -17.0240 -17.0240 -4.0561 -4.0561 -3.6718 -3.6718 -2.2547 -2.2547 -2.0509 -2.0509 -1.6777 -1.6777 -1.5631 -1.5631 5.0514 5.0514 6.5118 6.5118 6.7952 6.7952 6.9749 6.9749 7.5414 7.5414 7.8671 7.8671 8.5155 8.5155 8.5306 8.5306 8.7618 8.7618 9.5771 9.5771 10.1443 10.1443 10.1902 10.1902 10.5705 10.5705 11.6513 11.6513 12.5729 12.5729 13.1096 13.1096 k = 0.2083 0.1203-0.0000 ( 3589 PWs) bands (ev): -17.1705 -17.1705 -17.0259 -17.0259 -4.0508 -4.0508 -3.6810 -3.6810 -2.2472 -2.2472 -2.0481 -2.0481 -1.6929 -1.6929 -1.5704 -1.5704 5.0728 5.0728 6.5134 6.5134 6.8060 6.8060 7.0196 7.0196 7.5199 7.5199 7.8805 7.8805 8.4880 8.4880 8.5538 8.5538 8.7196 8.7196 9.5763 9.5763 10.1506 10.1506 10.2417 10.2417 10.5461 10.5461 11.7189 11.7189 12.4932 12.4932 13.0703 13.0703 k = 0.2222 0.1283-0.0000 ( 3583 PWs) bands (ev): -17.1680 -17.1680 -17.0278 -17.0278 -4.0453 -4.0453 -3.6906 -3.6906 -2.2394 -2.2394 -2.0454 -2.0454 -1.7082 -1.7082 -1.5778 -1.5778 5.0937 5.0937 6.5149 6.5149 6.8173 6.8173 7.0670 7.0670 7.4975 7.4975 7.8953 7.8953 8.4602 8.4602 8.5737 8.5737 8.6810 8.6810 9.5756 9.5756 10.1464 10.1464 10.2905 10.2905 10.5382 10.5382 11.7898 11.7898 12.4147 12.4147 13.0383 13.0383 k = 0.2361 0.1363-0.0000 ( 3583 PWs) bands (ev): -17.1654 -17.1654 -17.0299 -17.0299 -4.0396 -4.0396 -3.7004 -3.7004 -2.2313 -2.2313 -2.0428 -2.0428 -1.7234 -1.7234 -1.5853 -1.5853 5.1138 5.1138 6.5165 6.5165 6.8291 6.8291 7.1170 7.1170 7.4744 7.4744 7.9111 7.9111 8.4325 8.4325 8.5790 8.5790 8.6578 8.6578 9.5750 9.5750 10.1397 10.1397 10.3152 10.3152 10.5599 10.5599 11.8635 11.8635 12.3376 12.3376 13.0130 13.0130 k = 0.2500 0.1443-0.0000 ( 3587 PWs) bands (ev): -17.1627 -17.1627 -17.0320 -17.0320 -4.0336 -4.0336 -3.7105 -3.7105 -2.2231 -2.2231 -2.0404 -2.0404 -1.7384 -1.7384 -1.5930 -1.5930 5.1329 5.1329 6.5182 6.5182 6.8412 6.8412 7.1691 7.1691 7.4511 7.4511 7.9277 7.9277 8.4051 8.4051 8.5551 8.5551 8.6644 8.6644 9.5746 9.5746 10.1313 10.1313 10.3127 10.3127 10.6133 10.6133 11.9395 11.9395 12.2624 12.2624 12.9930 12.9930 k = 0.2639 0.1524-0.0000 ( 3589 PWs) bands (ev): -17.1599 -17.1599 -17.0342 -17.0342 -4.0276 -4.0276 -3.7208 -3.7208 -2.2148 -2.2148 -2.0381 -2.0381 -1.7529 -1.7529 -1.6006 -1.6006 5.1511 5.1511 6.5200 6.5200 6.8535 6.8535 7.2227 7.2227 7.4283 7.4283 7.9449 7.9449 8.3782 8.3782 8.5168 8.5168 8.6863 8.6863 9.5744 9.5744 10.1209 10.1209 10.2950 10.2950 10.6863 10.6863 12.0171 12.0171 12.1896 12.1896 12.9746 12.9746 k = 0.2778 0.1604-0.0000 ( 3585 PWs) bands (ev): -17.1571 -17.1571 -17.0365 -17.0365 -4.0213 -4.0213 -3.7312 -3.7312 -2.2063 -2.2063 -2.0362 -2.0362 -1.7670 -1.7670 -1.6083 -1.6083 5.1680 5.1680 6.5218 6.5218 6.8659 6.8659 7.2763 7.2763 7.4071 7.4071 7.9625 7.9625 8.3521 8.3521 8.4755 8.4755 8.7125 8.7125 9.5745 9.5745 10.1078 10.1078 10.2723 10.2723 10.7693 10.7693 12.0922 12.0922 12.1228 12.1228 12.9470 12.9470 k = 0.2917 0.1684-0.0000 ( 3583 PWs) bands (ev): -17.1541 -17.1541 -17.0389 -17.0389 -4.0150 -4.0150 -3.7417 -3.7417 -2.1977 -2.1977 -2.0347 -2.0347 -1.7803 -1.7803 -1.6159 -1.6159 5.1838 5.1838 6.5237 6.5237 6.8781 6.8781 7.3237 7.3237 7.3936 7.3936 7.9802 7.9802 8.3269 8.3269 8.4342 8.4342 8.7399 8.7399 9.5748 9.5748 10.0911 10.0911 10.2497 10.2497 10.8574 10.8574 12.0495 12.0495 12.1774 12.1774 12.9051 12.9051 k = 0.3056 0.1764-0.0000 ( 3583 PWs) bands (ev): -17.1512 -17.1512 -17.0413 -17.0413 -4.0085 -4.0085 -3.7522 -3.7522 -2.1892 -2.1892 -2.0337 -2.0337 -1.7928 -1.7928 -1.6234 -1.6234 5.1983 5.1983 6.5258 6.5258 6.8902 6.8902 7.3378 7.3378 7.4146 7.4146 7.9978 7.9978 8.3028 8.3028 8.3940 8.3940 8.7676 8.7676 9.5754 9.5754 10.0704 10.0704 10.2296 10.2296 10.9483 10.9483 11.9856 11.9856 12.2564 12.2564 12.8597 12.8597 k = 0.3194 0.1844-0.0000 ( 3593 PWs) bands (ev): -17.1482 -17.1482 -17.0437 -17.0437 -4.0020 -4.0020 -3.7627 -3.7627 -2.1806 -2.1806 -2.0332 -2.0332 -1.8043 -1.8043 -1.6307 -1.6307 5.2115 5.2115 6.5278 6.5278 6.9019 6.9019 7.3235 7.3235 7.4648 7.4648 8.0153 8.0153 8.2799 8.2799 8.3557 8.3557 8.7952 8.7952 9.5764 9.5764 10.0454 10.0454 10.2132 10.2132 11.0403 11.0403 11.9252 11.9252 12.3349 12.3349 12.8164 12.8164 k = 0.3333 0.1925-0.0000 ( 3593 PWs) bands (ev): -17.1453 -17.1453 -17.0462 -17.0462 -3.9953 -3.9953 -3.7732 -3.7732 -2.1721 -2.1721 -2.0333 -2.0333 -1.8148 -1.8148 -1.6379 -1.6379 5.2235 5.2235 6.5299 6.5299 6.9131 6.9131 7.3046 7.3046 7.5199 7.5199 8.0322 8.0322 8.2582 8.2582 8.3198 8.3198 8.8221 8.8221 9.5778 9.5778 10.0168 10.0168 10.2003 10.2003 11.1322 11.1322 11.8694 11.8694 12.4118 12.4118 12.7764 12.7764 k = 0.3472 0.2005-0.0000 ( 3589 PWs) bands (ev): -17.1423 -17.1423 -17.0486 -17.0486 -3.9887 -3.9887 -3.7835 -3.7835 -2.1637 -2.1637 -2.0340 -2.0340 -1.8242 -1.8242 -1.6448 -1.6448 5.2343 5.2343 6.5320 6.5320 6.9237 6.9237 7.2856 7.2856 7.5750 7.5750 8.0485 8.0485 8.2377 8.2377 8.2870 8.2870 8.8481 8.8481 9.5796 9.5796 9.9857 9.9857 10.1904 10.1904 11.2224 11.2224 11.8193 11.8193 12.4859 12.4859 12.7399 12.7399 k = 0.3611 0.2085-0.0000 ( 3591 PWs) bands (ev): -17.1394 -17.1394 -17.0511 -17.0511 -3.9819 -3.9819 -3.7937 -3.7937 -2.1554 -2.1554 -2.0354 -2.0354 -1.8324 -1.8324 -1.6513 -1.6513 5.2439 5.2439 6.5341 6.5341 6.9336 6.9336 7.2675 7.2675 7.6285 7.6285 8.0640 8.0640 8.2183 8.2183 8.2579 8.2579 8.8730 8.8730 9.5819 9.5819 9.9530 9.9530 10.1828 10.1828 11.3085 11.3085 11.7769 11.7769 12.5552 12.5552 12.7077 12.7077 k = 0.3750 0.2165-0.0000 ( 3589 PWs) bands (ev): -17.1365 -17.1365 -17.0536 -17.0536 -3.9752 -3.9752 -3.8036 -3.8036 -2.1473 -2.1473 -2.0375 -2.0375 -1.8395 -1.8395 -1.6575 -1.6575 5.2523 5.2523 6.5362 6.5362 6.9427 6.9427 7.2506 7.2506 7.6791 7.6791 8.0783 8.0783 8.1996 8.1996 8.2333 8.2333 8.8964 8.8964 9.5849 9.5849 9.9196 9.9196 10.1769 10.1769 11.3861 11.3861 11.7465 11.7465 12.6108 12.6108 12.6866 12.6866 k = 0.3889 0.2245-0.0000 ( 3597 PWs) bands (ev): -17.1337 -17.1337 -17.0560 -17.0560 -3.9685 -3.9685 -3.8132 -3.8132 -2.1395 -2.1395 -2.0402 -2.0402 -1.8454 -1.8454 -1.6633 -1.6633 5.2597 5.2597 6.5381 6.5381 6.9508 6.9508 7.2353 7.2353 7.7259 7.7259 8.0913 8.0913 8.1815 8.1815 8.2140 8.2140 8.9182 8.9182 9.5886 9.5886 9.8862 9.8862 10.1723 10.1723 11.4469 11.4469 11.7361 11.7361 12.6166 12.6166 12.7108 12.7108 k = 0.4028 0.2325-0.0000 ( 3595 PWs) bands (ev): -17.1311 -17.1311 -17.0583 -17.0583 -3.9619 -3.9619 -3.8225 -3.8225 -2.1318 -2.1318 -2.0435 -2.0435 -1.8503 -1.8503 -1.6686 -1.6686 5.2660 5.2660 6.5399 6.5399 6.9579 6.9579 7.2217 7.2217 7.7679 7.7679 8.1026 8.1026 8.1646 8.1646 8.1998 8.1998 8.9380 8.9380 9.5931 9.5931 9.8534 9.8534 10.1686 10.1686 11.4802 11.4802 11.7562 11.7562 12.5891 12.5891 12.7621 12.7621 k = 0.4167 0.2406-0.0000 ( 3601 PWs) bands (ev): -17.1286 -17.1286 -17.0604 -17.0604 -3.9554 -3.9554 -3.8314 -3.8314 -2.1244 -2.1244 -2.0472 -2.0472 -1.8542 -1.8542 -1.6733 -1.6733 5.2714 5.2714 6.5416 6.5416 6.9640 6.9640 7.2100 7.2100 7.8042 7.8042 8.1121 8.1121 8.1499 8.1499 8.1901 8.1901 8.9557 8.9557 9.5986 9.5986 9.8218 9.8218 10.1657 10.1657 11.4862 11.4862 11.8063 11.8063 12.5542 12.5542 12.8124 12.8124 k = 0.4306 0.2486-0.0000 ( 3597 PWs) bands (ev): -17.1263 -17.1263 -17.0624 -17.0624 -3.9491 -3.9491 -3.8397 -3.8397 -2.1174 -2.1174 -2.0514 -2.0514 -1.8573 -1.8573 -1.6774 -1.6774 5.2758 5.2758 6.5430 6.5430 6.9690 6.9690 7.2000 7.2000 7.8340 7.8340 8.1189 8.1189 8.1390 8.1390 8.1842 8.1842 8.9711 8.9711 9.6052 9.6052 9.7918 9.7918 10.1635 10.1635 11.4774 11.4774 11.8739 11.8739 12.5146 12.5146 12.8571 12.8571 k = 0.4444 0.2566-0.0000 ( 3592 PWs) bands (ev): -17.1243 -17.1243 -17.0642 -17.0642 -3.9432 -3.9432 -3.8473 -3.8473 -2.1107 -2.1107 -2.0558 -2.0558 -1.8596 -1.8596 -1.6808 -1.6808 5.2793 5.2793 6.5442 6.5442 6.9730 6.9730 7.1920 7.1920 7.8571 7.8571 8.1202 8.1202 8.1348 8.1348 8.1813 8.1813 8.9840 8.9840 9.6131 9.6131 9.7639 9.7639 10.1618 10.1618 11.4640 11.4640 11.9484 11.9484 12.4703 12.4703 12.8948 12.8948 k = 0.4583 0.2646-0.0000 ( 3604 PWs) bands (ev): -17.1227 -17.1227 -17.0657 -17.0657 -3.9379 -3.9379 -3.8539 -3.8539 -2.1046 -2.1046 -2.0602 -2.0602 -1.8613 -1.8613 -1.6836 -1.6836 5.2820 5.2820 6.5452 6.5452 6.9760 6.9760 7.1858 7.1858 7.8737 7.8737 8.1162 8.1162 8.1372 8.1372 8.1804 8.1804 8.9942 8.9942 9.6223 9.6223 9.7385 9.7385 10.1605 10.1605 11.4510 11.4510 12.0245 12.0245 12.4209 12.4209 12.9249 12.9249 k = 0.4722 0.2726-0.0000 ( 3616 PWs) bands (ev): -17.1214 -17.1214 -17.0668 -17.0668 -3.9335 -3.9335 -3.8592 -3.8592 -2.0993 -2.0993 -2.0644 -2.0644 -1.8624 -1.8624 -1.6856 -1.6856 5.2839 5.2839 6.5459 6.5459 6.9781 6.9781 7.1814 7.1814 7.8845 7.8845 8.1123 8.1123 8.1408 8.1408 8.1807 8.1807 9.0016 9.0016 9.6325 9.6325 9.7162 9.7162 10.1596 10.1596 11.4407 11.4407 12.0997 12.0997 12.3662 12.3662 12.9467 12.9467 k = 0.4861 0.2807-0.0000 ( 3614 PWs) bands (ev): -17.1207 -17.1207 -17.0675 -17.0675 -3.9306 -3.9306 -3.8627 -3.8627 -2.0953 -2.0953 -2.0677 -2.0677 -1.8631 -1.8631 -1.6868 -1.6868 5.2851 5.2851 6.5463 6.5463 6.9793 6.9793 7.1789 7.1789 7.8906 7.8906 8.1098 8.1098 8.1433 8.1433 8.1812 8.1812 9.0061 9.0061 9.6426 9.6426 9.6989 9.6989 10.1591 10.1591 11.4342 11.4342 12.1723 12.1723 12.3063 12.3063 12.9599 12.9599 k = 0.5000 0.2887-0.0000 ( 3614 PWs) bands (ev): -17.1204 -17.1204 -17.0677 -17.0677 -3.9295 -3.9295 -3.8640 -3.8640 -2.0937 -2.0937 -2.0690 -2.0690 -1.8633 -1.8633 -1.6872 -1.6872 5.2854 5.2854 6.5465 6.5465 6.9797 6.9797 7.1780 7.1780 7.8925 7.8925 8.1090 8.1090 8.1442 8.1442 8.1814 8.1814 9.0076 9.0076 9.6477 9.6477 9.6912 9.6912 10.1589 10.1589 11.4320 11.4320 12.2393 12.2393 12.2437 12.2437 12.9644 12.9644 k = 0.5000 0.2887-0.0000 ( 3614 PWs) bands (ev): -17.1204 -17.1204 -17.0677 -17.0677 -3.9295 -3.9295 -3.8640 -3.8640 -2.0937 -2.0937 -2.0690 -2.0690 -1.8633 -1.8633 -1.6872 -1.6872 5.2854 5.2854 6.5465 6.5465 6.9797 6.9797 7.1780 7.1780 7.8925 7.8925 8.1090 8.1090 8.1442 8.1442 8.1814 8.1814 9.0076 9.0076 9.6477 9.6477 9.6912 9.6912 10.1589 10.1589 11.4320 11.4320 12.2393 12.2393 12.2437 12.2437 12.9644 12.9644 k = 0.4921 0.3024-0.0000 ( 3616 PWs) bands (ev): -17.1203 -17.1203 -17.0678 -17.0678 -3.9296 -3.9296 -3.8640 -3.8640 -2.0961 -2.0961 -2.0665 -2.0665 -1.8636 -1.8636 -1.6871 -1.6871 5.2857 5.2857 6.5469 6.5469 6.9796 6.9796 7.1774 7.1774 7.8924 7.8924 8.1078 8.1078 8.1432 8.1432 8.1806 8.1806 9.0077 9.0077 9.6475 9.6475 9.6967 9.6967 10.1590 10.1590 11.4360 11.4360 12.2354 12.2354 12.2461 12.2461 12.9640 12.9640 k = 0.4841 0.3162-0.0000 ( 3612 PWs) bands (ev): -17.1201 -17.1201 -17.0680 -17.0680 -3.9297 -3.9297 -3.8641 -3.8641 -2.1015 -2.1015 -2.0608 -2.0608 -1.8644 -1.8644 -1.6868 -1.6868 5.2866 5.2866 6.5483 6.5483 6.9790 6.9790 7.1756 7.1756 7.8920 7.8920 8.1043 8.1043 8.1400 8.1400 8.1786 8.1786 9.0081 9.0081 9.6470 9.6470 9.7127 9.7127 10.1591 10.1591 11.4480 11.4480 12.2273 12.2273 12.2501 12.2501 12.9627 12.9627 k = 0.4762 0.3299-0.0000 ( 3592 PWs) bands (ev): -17.1198 -17.1198 -17.0683 -17.0683 -3.9299 -3.9299 -3.8642 -3.8642 -2.1081 -2.1081 -2.0537 -2.0537 -1.8657 -1.8657 -1.6863 -1.6863 5.2881 5.2881 6.5505 6.5505 6.9782 6.9782 7.1726 7.1726 7.8915 7.8915 8.0985 8.0985 8.1341 8.1341 8.1762 8.1762 9.0088 9.0088 9.6462 9.6462 9.7389 9.7389 10.1596 10.1596 11.4678 11.4678 12.2152 12.2152 12.2552 12.2552 12.9608 12.9608 k = 0.4683 0.3437-0.0000 ( 3596 PWs) bands (ev): -17.1193 -17.1193 -17.0687 -17.0687 -3.9303 -3.9303 -3.8643 -3.8643 -2.1149 -2.1149 -2.0460 -2.0460 -1.8676 -1.8676 -1.6856 -1.6856 5.2901 5.2901 6.5535 6.5535 6.9770 6.9770 7.1684 7.1684 7.8908 7.8908 8.0906 8.0906 8.1251 8.1251 8.1744 8.1744 9.0098 9.0098 9.6452 9.6452 9.7743 9.7743 10.1607 10.1607 11.4950 11.4950 12.1987 12.1987 12.2618 12.2618 12.9582 12.9582 k = 0.4603 0.3574-0.0000 ( 3602 PWs) bands (ev): -17.1187 -17.1187 -17.0692 -17.0692 -3.9306 -3.9306 -3.8645 -3.8645 -2.1217 -2.1217 -2.0382 -2.0382 -1.8699 -1.8699 -1.6849 -1.6849 5.2925 5.2925 6.5572 6.5572 6.9756 6.9756 7.1633 7.1633 7.8901 7.8901 8.0807 8.0807 8.1132 8.1132 8.1734 8.1734 9.0110 9.0110 9.6439 9.6439 9.8175 9.8175 10.1630 10.1630 11.5291 11.5291 12.1774 12.1774 12.2702 12.2702 12.9554 12.9554 k = 0.4524 0.3712-0.0000 ( 3604 PWs) bands (ev): -17.1180 -17.1180 -17.0698 -17.0698 -3.9310 -3.9310 -3.8648 -3.8648 -2.1284 -2.1284 -2.0303 -2.0303 -1.8725 -1.8725 -1.6840 -1.6840 5.2954 5.2954 6.5617 6.5617 6.9740 6.9740 7.1572 7.1572 7.8893 7.8893 8.0691 8.0691 8.0994 8.0994 8.1732 8.1732 9.0125 9.0125 9.6424 9.6424 9.8669 9.8669 10.1674 10.1674 11.5695 11.5695 12.1510 12.1510 12.2805 12.2805 12.9525 12.9525 k = 0.4444 0.3849-0.0000 ( 3602 PWs) bands (ev): -17.1171 -17.1171 -17.0706 -17.0706 -3.9315 -3.9315 -3.8651 -3.8651 -2.1349 -2.1349 -2.0224 -2.0224 -1.8756 -1.8756 -1.6831 -1.6831 5.2986 5.2986 6.5667 6.5667 6.9721 6.9721 7.1503 7.1503 7.8886 7.8886 8.0559 8.0559 8.0842 8.0842 8.1736 8.1736 9.0143 9.0143 9.6409 9.6409 9.9195 9.9195 10.1760 10.1760 11.6155 11.6155 12.1193 12.1193 12.2929 12.2929 12.9500 12.9500 k = 0.4365 0.3986-0.0000 ( 3602 PWs) bands (ev): -17.1161 -17.1161 -17.0715 -17.0715 -3.9319 -3.9319 -3.8656 -3.8656 -2.1410 -2.1410 -2.0146 -2.0146 -1.8789 -1.8789 -1.6822 -1.6822 5.3021 5.3021 6.5722 6.5722 6.9702 6.9702 7.1427 7.1427 7.8880 7.8880 8.0416 8.0416 8.0686 8.0686 8.1745 8.1745 9.0162 9.0162 9.6394 9.6394 9.9710 9.9710 10.1924 10.1924 11.6661 11.6661 12.0823 12.0823 12.3076 12.3076 12.9483 12.9483 k = 0.4286 0.4124-0.0000 ( 3594 PWs) bands (ev): -17.1150 -17.1150 -17.0725 -17.0725 -3.9323 -3.9323 -3.8661 -3.8661 -2.1468 -2.1468 -2.0070 -2.0069 -1.8825 -1.8825 -1.6813 -1.6813 5.3058 5.3058 6.5780 6.5780 6.9683 6.9683 7.1346 7.1346 7.8876 7.8876 8.0264 8.0264 8.0529 8.0529 8.1757 8.1757 9.0184 9.0184 9.6378 9.6378 10.0149 10.0149 10.2220 10.2220 11.7203 11.7203 12.0400 12.0400 12.3251 12.3251 12.9478 12.9478 k = 0.4206 0.4261-0.0000 ( 3600 PWs) bands (ev): -17.1138 -17.1138 -17.0736 -17.0736 -3.9327 -3.9327 -3.8667 -3.8667 -2.1522 -2.1522 -1.9994 -1.9994 -1.8863 -1.8863 -1.6805 -1.6805 5.3096 5.3096 6.5840 6.5840 6.9664 6.9664 7.1261 7.1261 7.8873 7.8873 8.0109 8.0109 8.0378 8.0378 8.1772 8.1772 9.0207 9.0207 9.6363 9.6363 10.0458 10.0458 10.2696 10.2696 11.7766 11.7766 11.9928 11.9928 12.3457 12.3457 12.9489 12.9489 k = 0.4127 0.4399-0.0000 ( 3600 PWs) bands (ev): -17.1124 -17.1124 -17.0748 -17.0748 -3.9330 -3.9330 -3.8674 -3.8674 -2.1572 -2.1572 -1.9921 -1.9921 -1.8903 -1.8903 -1.6798 -1.6798 5.3133 5.3133 6.5901 6.5901 6.9645 6.9645 7.1176 7.1176 7.8870 7.8870 7.9955 7.9955 8.0234 8.0234 8.1789 8.1789 9.0232 9.0232 9.6349 9.6349 10.0641 10.0641 10.3338 10.3338 11.8314 11.8314 11.9433 11.9433 12.3700 12.3700 12.9518 12.9518 k = 0.4048 0.4536-0.0000 ( 3588 PWs) bands (ev): -17.1110 -17.1110 -17.0762 -17.0762 -3.9333 -3.9333 -3.8682 -3.8682 -2.1618 -2.1618 -1.9851 -1.9851 -1.8944 -1.8944 -1.6792 -1.6792 5.3170 5.3170 6.5961 6.5961 6.9629 6.9629 7.1090 7.1090 7.8867 7.8867 7.9807 7.9807 8.0102 8.0102 8.1806 8.1806 9.0258 9.0258 9.6337 9.6337 10.0742 10.0742 10.4097 10.4097 11.8555 11.8555 11.9195 11.9195 12.3986 12.3986 12.9565 12.9565 k = 0.3968 0.4674-0.0000 ( 3586 PWs) bands (ev): -17.1094 -17.1094 -17.0776 -17.0776 -3.9334 -3.9334 -3.8690 -3.8690 -2.1658 -2.1658 -1.9782 -1.9782 -1.8986 -1.8986 -1.6787 -1.6787 5.3206 5.3206 6.6019 6.6019 6.9615 6.9615 7.1008 7.1008 7.8862 7.8862 7.9668 7.9668 7.9984 7.9984 8.1824 8.1824 9.0284 9.0284 9.6326 9.6326 10.0798 10.0798 10.4926 10.4926 11.8061 11.8061 11.9632 11.9632 12.4325 12.4325 12.9626 12.9626 k = 0.3889 0.4811-0.0000 ( 3596 PWs) bands (ev): -17.1077 -17.1077 -17.0792 -17.0792 -3.9334 -3.9334 -3.8700 -3.8700 -2.1695 -2.1695 -1.9717 -1.9717 -1.9028 -1.9028 -1.6784 -1.6784 5.3239 5.3239 6.6072 6.6072 6.9603 6.9603 7.0929 7.0929 7.8852 7.8852 7.9542 7.9542 7.9883 7.9883 8.1842 8.1842 9.0311 9.0311 9.6317 9.6317 10.0828 10.0828 10.5799 10.5799 11.7407 11.7407 12.0157 12.0157 12.4723 12.4723 12.9694 12.9694 k = 0.3810 0.4949-0.0000 ( 3588 PWs) bands (ev): -17.1059 -17.1059 -17.0809 -17.0809 -3.9333 -3.9333 -3.8710 -3.8710 -2.1726 -2.1726 -1.9654 -1.9654 -1.9071 -1.9071 -1.6782 -1.6782 5.3269 5.3269 6.6121 6.6121 6.9595 6.9595 7.0856 7.0856 7.8835 7.8835 7.9431 7.9431 7.9804 7.9804 8.1860 8.1860 9.0336 9.0336 9.6309 9.6309 10.0844 10.0844 10.6694 10.6694 11.6702 11.6702 12.0652 12.0652 12.5188 12.5188 12.9757 12.9757 k = 0.3730 0.5086-0.0000 ( 3592 PWs) bands (ev): -17.1040 -17.1040 -17.0827 -17.0827 -3.9331 -3.9331 -3.8720 -3.8720 -2.1752 -2.1752 -1.9594 -1.9594 -1.9114 -1.9114 -1.6781 -1.6781 5.3295 5.3295 6.6163 6.6163 6.9589 6.9589 7.0792 7.0792 7.8811 7.8811 7.9335 7.9335 7.9746 7.9746 8.1876 8.1876 9.0361 9.0361 9.6303 9.6303 10.0853 10.0853 10.7600 10.7600 11.5962 11.5962 12.1094 12.1094 12.5719 12.5719 12.9796 12.9796 k = 0.3651 0.5224-0.0000 ( 3588 PWs) bands (ev): -17.1020 -17.1020 -17.0846 -17.0846 -3.9328 -3.9328 -3.8730 -3.8730 -2.1774 -2.1774 -1.9537 -1.9537 -1.9157 -1.9157 -1.6780 -1.6780 5.3318 5.3318 6.6198 6.6198 6.9586 6.9586 7.0736 7.0736 7.8781 7.8781 7.9257 7.9257 7.9710 7.9710 8.1890 8.1890 9.0383 9.0383 9.6299 9.6299 10.0857 10.0857 10.8502 10.8502 11.5199 11.5199 12.1471 12.1471 12.6311 12.6311 12.9793 12.9793 k = 0.3571 0.5361-0.0000 ( 3590 PWs) bands (ev): -17.0999 -17.0999 -17.0866 -17.0866 -3.9325 -3.9325 -3.8739 -3.8739 -2.1790 -2.1790 -1.9484 -1.9484 -1.9201 -1.9201 -1.6781 -1.6781 5.3336 5.3336 6.6226 6.6226 6.9585 6.9585 7.0691 7.0691 7.8750 7.8750 7.9195 7.9195 7.9692 7.9692 8.1902 8.1902 9.0402 9.0402 9.6296 9.6296 10.0858 10.0858 10.9390 10.9390 11.4420 11.4420 12.1777 12.1777 12.6951 12.6951 12.9734 12.9734 k = 0.3492 0.5499-0.0000 ( 3586 PWs) bands (ev): -17.0978 -17.0978 -17.0887 -17.0887 -3.9321 -3.9321 -3.8747 -3.8747 -2.1801 -2.1801 -1.9433 -1.9433 -1.9244 -1.9244 -1.6782 -1.6782 5.3349 5.3349 6.6245 6.6245 6.9585 6.9585 7.0658 7.0658 7.8723 7.8723 7.9150 7.9150 7.9686 7.9686 8.1912 8.1912 9.0417 9.0417 9.6294 9.6294 10.0859 10.0859 11.0249 11.0249 11.3639 11.3639 12.2005 12.2005 12.7618 12.7618 12.9610 12.9610 k = 0.3413 0.5636-0.0000 ( 3590 PWs) bands (ev): -17.0956 -17.0956 -17.0908 -17.0908 -3.9318 -3.9318 -3.8753 -3.8753 -2.1808 -2.1808 -1.9387 -1.9387 -1.9286 -1.9286 -1.6783 -1.6783 5.3357 5.3357 6.6257 6.6257 6.9586 6.9586 7.0638 7.0638 7.8704 7.8704 7.9123 7.9123 7.9687 7.9687 8.1918 8.1918 9.0427 9.0427 9.6293 9.6293 10.0859 10.0859 11.1047 11.1047 11.2888 11.2888 12.2147 12.2147 12.8266 12.8266 12.9396 12.9396 k = 0.3333 0.5774-0.0000 ( 3588 PWs) bands (ev): -17.0936 -17.0936 -17.0928 -17.0928 -3.9317 -3.9317 -3.8755 -3.8755 -2.1810 -2.1810 -1.9357 -1.9357 -1.9314 -1.9314 -1.6783 -1.6783 5.3359 5.3359 6.6261 6.6261 6.9586 6.9586 7.0631 7.0631 7.8697 7.8697 7.9114 7.9114 7.9689 7.9689 8.1920 8.1920 9.0430 9.0430 9.6293 9.6293 10.0859 10.0859 11.1537 11.1537 11.2413 11.2413 12.2197 12.2197 12.8664 12.8664 12.9181 12.9181 k = 0.3333 0.5774-0.0000 ( 3588 PWs) bands (ev): -17.0936 -17.0936 -17.0928 -17.0928 -3.9317 -3.9317 -3.8755 -3.8755 -2.1810 -2.1810 -1.9357 -1.9357 -1.9314 -1.9314 -1.6783 -1.6783 5.3359 5.3359 6.6261 6.6261 6.9586 6.9586 7.0631 7.0631 7.8697 7.8697 7.9114 7.9114 7.9689 7.9689 8.1920 8.1920 9.0430 9.0430 9.6293 9.6293 10.0859 10.0859 11.1537 11.1537 11.2413 11.2413 12.2197 12.2197 12.8664 12.8664 12.9181 12.9181 k = 0.3254 0.5636-0.0000 ( 3596 PWs) bands (ev): -17.0956 -17.0956 -17.0908 -17.0908 -3.9319 -3.9319 -3.8753 -3.8753 -2.1808 -2.1808 -1.9386 -1.9386 -1.9287 -1.9287 -1.6782 -1.6782 5.3357 5.3357 6.6257 6.6257 6.9585 6.9585 7.0638 7.0638 7.8704 7.8704 7.9123 7.9123 7.9686 7.9686 8.1918 8.1918 9.0426 9.0426 9.6293 9.6293 10.0859 10.0859 11.1068 11.1068 11.2868 11.2868 12.2146 12.2146 12.8329 12.8329 12.9244 12.9244 k = 0.3175 0.5499-0.0000 ( 3588 PWs) bands (ev): -17.0981 -17.0981 -17.0883 -17.0883 -3.9324 -3.9324 -3.8744 -3.8744 -2.1802 -2.1802 -1.9430 -1.9430 -1.9247 -1.9247 -1.6780 -1.6780 5.3348 5.3348 6.6246 6.6246 6.9582 6.9582 7.0660 7.0660 7.8728 7.8728 7.9151 7.9151 7.9674 7.9674 8.1910 8.1910 9.0414 9.0414 9.6293 9.6293 10.0859 10.0859 11.0343 11.0343 11.3552 11.3552 12.1991 12.1991 12.7793 12.7793 12.9176 12.9176 k = 0.3095 0.5361-0.0000 ( 3580 PWs) bands (ev): -17.1007 -17.1007 -17.0858 -17.0858 -3.9334 -3.9334 -3.8728 -3.8728 -2.1793 -2.1793 -1.9476 -1.9476 -1.9206 -1.9206 -1.6777 -1.6777 5.3334 5.3334 6.6229 6.6229 6.9577 6.9577 7.0696 7.0696 7.8769 7.8769 7.9196 7.9196 7.9653 7.9653 8.1896 8.1896 9.0390 9.0390 9.6292 9.6292 10.0859 10.0859 10.9606 10.9606 11.4227 11.4227 12.1736 12.1736 12.7214 12.7214 12.9057 12.9057 k = 0.3016 0.5224-0.0000 ( 3580 PWs) bands (ev): -17.1033 -17.1033 -17.0833 -17.0833 -3.9350 -3.9350 -3.8705 -3.8705 -2.1781 -2.1781 -1.9524 -1.9524 -1.9166 -1.9166 -1.6770 -1.6770 5.3314 5.3314 6.6205 6.6205 6.9567 6.9567 7.0747 7.0747 7.8823 7.8823 7.9255 7.9255 7.9624 7.9624 8.1875 8.1875 9.0356 9.0356 9.6290 9.6290 10.0858 10.0858 10.8890 10.8890 11.4868 11.4868 12.1387 12.1387 12.6617 12.6617 12.8899 12.8899 k = 0.2937 0.5086-0.0000 ( 3576 PWs) bands (ev): -17.1061 -17.1061 -17.0807 -17.0807 -3.9371 -3.9371 -3.8673 -3.8673 -2.1768 -2.1768 -1.9572 -1.9572 -1.9126 -1.9126 -1.6761 -1.6761 5.3288 5.3288 6.6175 6.6175 6.9553 6.9553 7.0813 7.0813 7.8885 7.8885 7.9316 7.9316 7.9605 7.9605 8.1846 8.1846 9.0308 9.0308 9.6285 9.6285 10.0856 10.0856 10.8205 10.8205 11.5470 11.5470 12.0956 12.0956 12.6016 12.6016 12.8707 12.8707 k = 0.2857 0.4949-0.0000 ( 3580 PWs) bands (ev): -17.1089 -17.1089 -17.0780 -17.0780 -3.9398 -3.9398 -3.8633 -3.8633 -2.1753 -2.1753 -1.9622 -1.9622 -1.9085 -1.9085 -1.6749 -1.6749 5.3256 5.3256 6.6141 6.6141 6.9534 6.9534 7.0894 7.0894 7.8931 7.8931 7.9359 7.9359 7.9633 7.9633 8.1807 8.1807 9.0246 9.0246 9.6278 9.6278 10.0852 10.0852 10.7561 10.7561 11.6033 11.6033 12.0450 12.0450 12.5427 12.5427 12.8492 12.8492 k = 0.2778 0.4811-0.0000 ( 3574 PWs) bands (ev): -17.1117 -17.1117 -17.0754 -17.0754 -3.9430 -3.9430 -3.8586 -3.8586 -2.1738 -2.1738 -1.9672 -1.9672 -1.9042 -1.9042 -1.6733 -1.6733 5.3218 5.3218 6.6101 6.6101 6.9508 6.9508 7.0990 7.0990 7.8918 7.8918 7.9405 7.9405 7.9731 7.9731 8.1757 8.1757 9.0169 9.0169 9.6267 9.6267 10.0847 10.0847 10.6964 10.6964 11.6558 11.6558 11.9880 11.9880 12.4867 12.4867 12.8270 12.8270 k = 0.2698 0.4674-0.0000 ( 3586 PWs) bands (ev): -17.1147 -17.1147 -17.0727 -17.0727 -3.9467 -3.9467 -3.8531 -3.8531 -2.1724 -2.1724 -1.9723 -1.9723 -1.8997 -1.8997 -1.6714 -1.6714 5.3174 5.3174 6.6058 6.6058 6.9477 6.9477 7.1101 7.1101 7.8813 7.8813 7.9503 7.9503 7.9876 7.9876 8.1697 8.1697 9.0075 9.0075 9.6252 9.6252 10.0839 10.0839 10.6419 10.6419 11.7040 11.7040 11.9258 11.9258 12.4349 12.4349 12.8052 12.8052 k = 0.2619 0.4536-0.0000 ( 3596 PWs) bands (ev): -17.1176 -17.1176 -17.0700 -17.0700 -3.9508 -3.9508 -3.8469 -3.8469 -2.1712 -2.1712 -1.9773 -1.9773 -1.8948 -1.8948 -1.6690 -1.6690 5.3123 5.3123 6.6012 6.6012 6.9438 6.9438 7.1227 7.1227 7.8633 7.8633 7.9651 7.9651 8.0054 8.0054 8.1625 8.1625 8.9963 8.9963 9.6233 9.6233 10.0830 10.0830 10.5933 10.5933 11.7448 11.7448 11.8623 11.8623 12.3885 12.3885 12.7846 12.7846 k = 0.2540 0.4399-0.0000 ( 3596 PWs) bands (ev): -17.1207 -17.1207 -17.0672 -17.0672 -3.9552 -3.9552 -3.8401 -3.8401 -2.1704 -2.1704 -1.9824 -1.9824 -1.8895 -1.8895 -1.6662 -1.6662 5.3064 5.3064 6.5962 6.5962 6.9393 6.9393 7.1367 7.1367 7.8396 7.8396 7.9831 7.9831 8.0259 8.0259 8.1544 8.1544 8.9834 8.9834 9.6208 9.6208 10.0819 10.0819 10.5506 10.5506 11.7486 11.7486 11.8278 11.8278 12.3485 12.3485 12.7661 12.7661 k = 0.2460 0.4261-0.0000 ( 3596 PWs) bands (ev): -17.1237 -17.1237 -17.0645 -17.0645 -3.9600 -3.9600 -3.8327 -3.8327 -2.1701 -2.1701 -1.9874 -1.9874 -1.8837 -1.8837 -1.6630 -1.6630 5.2999 5.2999 6.5910 6.5910 6.9341 6.9341 7.1520 7.1520 7.8111 7.8111 8.0036 8.0036 8.0484 8.0484 8.1457 8.1457 8.9686 8.9686 9.6179 9.6179 10.0809 10.0809 10.5142 10.5142 11.6851 11.6851 11.8533 11.8533 12.3155 12.3155 12.7498 12.7498 k = 0.2381 0.4124-0.0000 ( 3592 PWs) bands (ev): -17.1268 -17.1268 -17.0618 -17.0618 -3.9651 -3.9651 -3.8249 -3.8249 -2.1703 -2.1703 -1.9922 -1.9922 -1.8772 -1.8772 -1.6593 -1.6593 5.2926 5.2926 6.5857 6.5857 6.9281 6.9281 7.1686 7.1686 7.7783 7.7783 8.0256 8.0256 8.0718 8.0718 8.1379 8.1379 8.9520 8.9520 9.6145 9.6145 10.0800 10.0800 10.4838 10.4838 11.6046 11.6046 11.8892 11.8892 12.2896 12.2896 12.7363 12.7363 k = 0.2302 0.3986-0.0000 ( 3596 PWs) bands (ev): -17.1299 -17.1299 -17.0591 -17.0591 -3.9704 -3.9704 -3.8165 -3.8165 -2.1712 -2.1712 -1.9969 -1.9969 -1.8701 -1.8701 -1.6552 -1.6552 5.2845 5.2845 6.5803 6.5803 6.9215 6.9215 7.1863 7.1863 7.7414 7.7414 8.0482 8.0482 8.0915 8.0915 8.1364 8.1364 8.9336 8.9336 9.6108 9.6108 10.0796 10.0796 10.4593 10.4593 11.5188 11.5188 11.9243 11.9243 12.2708 12.2708 12.7256 12.7256 k = 0.2222 0.3849-0.0000 ( 3596 PWs) bands (ev): -17.1331 -17.1331 -17.0564 -17.0564 -3.9759 -3.9759 -3.8077 -3.8077 -2.1729 -2.1729 -2.0014 -2.0014 -1.8621 -1.8621 -1.6507 -1.6507 5.2756 5.2756 6.5748 6.5748 6.9143 6.9143 7.2050 7.2050 7.7009 7.7009 8.0671 8.0671 8.1004 8.1004 8.1522 8.1522 8.9135 8.9135 9.6068 9.6068 10.0799 10.0799 10.4403 10.4403 11.4296 11.4296 11.9568 11.9568 12.2587 12.2587 12.7181 12.7181 k = 0.2143 0.3712-0.0000 ( 3594 PWs) bands (ev): -17.1362 -17.1362 -17.0537 -17.0537 -3.9816 -3.9816 -3.7986 -3.7986 -2.1754 -2.1754 -2.0057 -2.0057 -1.8533 -1.8533 -1.6458 -1.6458 5.2657 5.2657 6.5693 6.5693 6.9065 6.9065 7.2246 7.2246 7.6573 7.6573 8.0697 8.0697 8.1151 8.1151 8.1814 8.1814 8.8918 8.8918 9.6027 9.6027 10.0811 10.0811 10.4263 10.4263 11.3383 11.3383 11.9857 11.9857 12.2526 12.2526 12.7140 12.7140 k = 0.2063 0.3574-0.0000 ( 3598 PWs) bands (ev): -17.1393 -17.1393 -17.0510 -17.0510 -3.9874 -3.9874 -3.7891 -3.7891 -2.1787 -2.1787 -2.0098 -2.0098 -1.8437 -1.8437 -1.6406 -1.6406 5.2550 5.2550 6.5639 6.5639 6.8981 6.8981 7.2446 7.2446 7.6110 7.6110 8.0593 8.0593 8.1400 8.1400 8.2159 8.2159 8.8686 8.8686 9.5986 9.5986 10.0833 10.0833 10.4170 10.4170 11.2455 11.2455 12.0101 12.0101 12.2514 12.2514 12.7133 12.7133 k = 0.1984 0.3437-0.0000 ( 3606 PWs) bands (ev): -17.1425 -17.1425 -17.0484 -17.0484 -3.9933 -3.9933 -3.7794 -3.7794 -2.1827 -2.1827 -2.0137 -2.0137 -1.8331 -1.8331 -1.6350 -1.6350 5.2432 5.2432 6.5586 6.5586 6.8893 6.8893 7.2647 7.2647 7.5629 7.5629 8.0448 8.0448 8.1683 8.1683 8.2535 8.2535 8.8441 8.8441 9.5946 9.5946 10.0867 10.0867 10.4117 10.4117 11.1519 11.1519 12.0286 12.0286 12.2542 12.2542 12.7163 12.7163 k = 0.1905 0.3299-0.0000 ( 3600 PWs) bands (ev): -17.1456 -17.1456 -17.0458 -17.0458 -3.9993 -3.9993 -3.7694 -3.7694 -2.1876 -2.1876 -2.0175 -2.0175 -1.8217 -1.8217 -1.6290 -1.6290 5.2305 5.2305 6.5534 6.5534 6.8801 6.8801 7.2840 7.2840 7.5144 7.5144 8.0286 8.0286 8.1982 8.1982 8.2933 8.2933 8.8186 8.8186 9.5910 9.5910 10.0913 10.0913 10.4103 10.4103 11.0579 11.0579 12.0392 12.0392 12.2605 12.2605 12.7232 12.7232 k = 0.1825 0.3162-0.0000 ( 3592 PWs) bands (ev): -17.1486 -17.1486 -17.0433 -17.0433 -4.0054 -4.0054 -3.7593 -3.7593 -2.1931 -2.1931 -2.0211 -2.0211 -1.8094 -1.8094 -1.6228 -1.6228 5.2167 5.2167 6.5485 6.5485 6.8705 6.8705 7.3003 7.3003 7.4680 7.4680 8.0116 8.0116 8.2290 8.2290 8.3350 8.3350 8.7922 8.7922 9.5877 9.5877 10.0968 10.0968 10.4124 10.4124 10.9643 10.9643 12.0391 12.0391 12.2714 12.2714 12.7343 12.7343 k = 0.1746 0.3024-0.0000 ( 3596 PWs) bands (ev): -17.1516 -17.1516 -17.0409 -17.0409 -4.0114 -4.0114 -3.7491 -3.7491 -2.1991 -2.1991 -2.0247 -2.0247 -1.7964 -1.7964 -1.6164 -1.6164 5.2019 5.2019 6.5437 6.5437 6.8608 6.8608 7.3072 7.3072 7.4305 7.4305 7.9941 7.9941 8.2605 8.2605 8.3781 8.3781 8.7653 8.7653 9.5849 9.5849 10.1033 10.1033 10.4176 10.4176 10.8713 10.8713 12.0259 12.0259 12.2884 12.2884 12.7498 12.7498 k = 0.1667 0.2887-0.0000 ( 3604 PWs) bands (ev): -17.1546 -17.1546 -17.0384 -17.0384 -4.0175 -4.0175 -3.7389 -3.7389 -2.2057 -2.2057 -2.0281 -2.0281 -1.7826 -1.7826 -1.6098 -1.6098 5.1860 5.1860 6.5392 6.5392 6.8508 6.8508 7.2925 7.2925 7.4145 7.4145 7.9765 7.9765 8.2924 8.2924 8.4221 8.4221 8.7382 8.7382 9.5826 9.5826 10.1104 10.1104 10.4258 10.4258 10.7796 10.7796 11.9990 11.9990 12.3127 12.3127 12.7701 12.7701 k = 0.1587 0.2749-0.0000 ( 3602 PWs) bands (ev): -17.1575 -17.1575 -17.0361 -17.0361 -4.0235 -4.0235 -3.7286 -3.7286 -2.2126 -2.2126 -2.0315 -2.0315 -1.7683 -1.7683 -1.6030 -1.6030 5.1690 5.1690 6.5350 6.5350 6.8408 6.8408 7.2556 7.2556 7.4211 7.4211 7.9589 7.9589 8.3246 8.3246 8.4662 8.4662 8.7118 8.7118 9.5808 9.5808 10.1180 10.1180 10.4364 10.4364 10.6902 10.6902 11.9602 11.9602 12.3443 12.3443 12.7953 12.7953 k = 0.1508 0.2612-0.0000 ( 3608 PWs) bands (ev): -17.1604 -17.1604 -17.0338 -17.0338 -4.0294 -4.0294 -3.7185 -3.7185 -2.2197 -2.2197 -2.0349 -2.0349 -1.7534 -1.7534 -1.5961 -1.5961 5.1510 5.1510 6.5311 6.5311 6.8307 6.8307 7.2092 7.2092 7.4380 7.4380 7.9415 7.9415 8.3569 8.3569 8.5092 8.5092 8.6871 8.6871 9.5794 9.5794 10.1258 10.1258 10.4473 10.4473 10.6052 10.6052 11.9124 11.9124 12.3822 12.3822 12.8254 12.8254 k = 0.1429 0.2474-0.0000 ( 3614 PWs) bands (ev): -17.1631 -17.1631 -17.0317 -17.0317 -4.0352 -4.0352 -3.7084 -3.7084 -2.2271 -2.2271 -2.0382 -2.0382 -1.7382 -1.7382 -1.5891 -1.5891 5.1321 5.1321 6.5274 6.5274 6.8208 6.8208 7.1601 7.1601 7.4586 7.4586 7.9245 7.9245 8.3891 8.3891 8.5474 8.5474 8.6677 8.6677 9.5785 9.5785 10.1335 10.1335 10.4478 10.4478 10.5359 10.5359 11.8583 11.8583 12.4258 12.4258 12.8607 12.8607 k = 0.1349 0.2337-0.0000 ( 3610 PWs) bands (ev): -17.1658 -17.1658 -17.0295 -17.0295 -4.0409 -4.0409 -3.6985 -3.6985 -2.2345 -2.2345 -2.0414 -2.0414 -1.7228 -1.7228 -1.5821 -1.5821 5.1123 5.1123 6.5240 6.5240 6.8111 6.8111 7.1109 7.1109 7.4805 7.4805 7.9082 7.9082 8.4209 8.4209 8.5700 8.5700 8.6643 8.6643 9.5779 9.5779 10.1410 10.1410 10.4017 10.4017 10.5186 10.5186 11.8004 11.8004 12.4743 12.4743 12.9012 12.9012 k = 0.1270 0.2199-0.0000 ( 3603 PWs) bands (ev): -17.1684 -17.1684 -17.0275 -17.0275 -4.0464 -4.0464 -3.6889 -3.6889 -2.2419 -2.2419 -2.0446 -2.0446 -1.7072 -1.7072 -1.5750 -1.5750 5.0917 5.0917 6.5209 6.5209 6.8016 6.8016 7.0630 7.0630 7.5026 7.5026 7.8927 7.8927 8.4523 8.4523 8.5663 8.5663 8.6875 8.6875 9.5778 9.5778 10.1480 10.1480 10.3276 10.3276 10.5348 10.5348 11.7407 11.7407 12.5273 12.5273 12.9471 12.9471 k = 0.1190 0.2062-0.0000 ( 3607 PWs) bands (ev): -17.1708 -17.1708 -17.0256 -17.0256 -4.0518 -4.0518 -3.6795 -3.6795 -2.2491 -2.2491 -2.0477 -2.0477 -1.6917 -1.6917 -1.5681 -1.5681 5.0706 5.0706 6.5180 6.5180 6.7925 6.7925 7.0170 7.0170 7.5243 7.5243 7.8783 7.8783 8.4829 8.4829 8.5483 8.5483 8.7253 8.7253 9.5779 9.5779 10.1542 10.1542 10.2510 10.2510 10.5594 10.5594 11.6808 11.6808 12.5842 12.5842 12.9985 12.9985 k = 0.1111 0.1925-0.0000 ( 3607 PWs) bands (ev): -17.1732 -17.1732 -17.0238 -17.0238 -4.0569 -4.0569 -3.6704 -3.6704 -2.2563 -2.2563 -2.0508 -2.0508 -1.6764 -1.6764 -1.5612 -1.5612 5.0490 5.0490 6.5153 6.5153 6.7837 6.7837 6.9733 6.9733 7.5450 7.5450 7.8652 7.8652 8.5120 8.5120 8.5269 8.5269 8.7670 8.7670 9.5783 9.5783 10.1546 10.1546 10.1814 10.1814 10.5879 10.5879 11.6219 11.6219 12.6450 12.6450 13.0554 13.0554 k = 0.1032 0.1787-0.0000 ( 3603 PWs) bands (ev): -17.1754 -17.1754 -17.0221 -17.0221 -4.0618 -4.0618 -3.6618 -3.6618 -2.2631 -2.2631 -2.0537 -2.0537 -1.6615 -1.6615 -1.5544 -1.5544 5.0273 5.0273 6.5128 6.5128 6.7755 6.7755 6.9324 6.9324 7.5645 7.5645 7.8536 7.8536 8.5028 8.5028 8.5421 8.5421 8.8093 8.8093 9.5789 9.5789 10.0989 10.0989 10.1702 10.1702 10.6187 10.6187 11.5653 11.5653 12.7094 12.7094 13.1178 13.1178 k = 0.0952 0.1650-0.0000 ( 3607 PWs) bands (ev): -17.1775 -17.1775 -17.0205 -17.0205 -4.0664 -4.0664 -3.6536 -3.6536 -2.2697 -2.2697 -2.0565 -2.0565 -1.6471 -1.6471 -1.5477 -1.5477 5.0055 5.0055 6.5105 6.5105 6.7678 6.7678 6.8945 6.8945 7.5823 7.5823 7.8440 7.8440 8.4806 8.4806 8.5696 8.5696 8.8507 8.8507 9.5796 9.5796 10.0307 10.0307 10.1746 10.1746 10.6508 10.6508 11.5119 11.5119 12.7772 12.7772 13.1857 13.1857 k = 0.0873 0.1512-0.0000 ( 3591 PWs) bands (ev): -17.1795 -17.1795 -17.0190 -17.0190 -4.0708 -4.0708 -3.6458 -3.6458 -2.2760 -2.2760 -2.0592 -2.0592 -1.6334 -1.6334 -1.5413 -1.5413 4.9841 4.9841 6.5083 6.5083 6.7606 6.7606 6.8596 6.8596 7.5979 7.5979 7.8364 7.8364 8.4593 8.4593 8.5958 8.5958 8.8906 8.8906 9.5805 9.5805 9.9656 9.9656 10.1794 10.1794 10.6833 10.6833 11.4627 11.4627 12.8484 12.8484 13.2590 13.2590 k = 0.0794 0.1375-0.0000 ( 3583 PWs) bands (ev): -17.1813 -17.1813 -17.0176 -17.0176 -4.0749 -4.0749 -3.6386 -3.6386 -2.2818 -2.2818 -2.0617 -2.0617 -1.6205 -1.6205 -1.5350 -1.5350 4.9632 4.9632 6.5062 6.5062 6.7539 6.7539 6.8281 6.8281 7.6112 7.6112 7.8312 7.8312 8.4392 8.4392 8.6205 8.6205 8.9285 8.9285 9.5814 9.5814 9.9047 9.9047 10.1839 10.1839 10.7150 10.7150 11.4186 11.4186 12.9230 12.9230 13.3375 13.3375 k = 0.0714 0.1237-0.0000 ( 3589 PWs) bands (ev): -17.1830 -17.1830 -17.0164 -17.0164 -4.0786 -4.0786 -3.6319 -3.6319 -2.2872 -2.2872 -2.0641 -2.0641 -1.6085 -1.6085 -1.5289 -1.5289 4.9432 4.9432 6.5041 6.5041 6.7477 6.7477 6.7999 6.7999 7.6218 7.6218 7.8283 7.8283 8.4207 8.4207 8.6434 8.6434 8.9639 8.9639 9.5823 9.5823 9.8483 9.8483 10.1880 10.1880 10.7448 10.7448 11.3807 11.3807 13.0010 13.0010 13.4211 13.4211 k = 0.0635 0.1100-0.0000 ( 3579 PWs) bands (ev): -17.1845 -17.1845 -17.0152 -17.0152 -4.0820 -4.0820 -3.6259 -3.6259 -2.2922 -2.2922 -2.0662 -2.0662 -1.5977 -1.5977 -1.5232 -1.5232 4.9243 4.9243 6.5022 6.5022 6.7417 6.7417 6.7755 6.7755 7.6298 7.6298 7.8278 7.8278 8.4037 8.4037 8.6645 8.6645 8.9964 8.9964 9.5833 9.5833 9.7968 9.7968 10.1919 10.1919 10.7713 10.7713 11.3497 11.3497 13.0822 13.0822 13.5094 13.5094 k = 0.0556 0.0962-0.0000 ( 3579 PWs) bands (ev): -17.1858 -17.1858 -17.0142 -17.0142 -4.0850 -4.0850 -3.6204 -3.6204 -2.2966 -2.2966 -2.0682 -2.0682 -1.5881 -1.5881 -1.5177 -1.5177 4.9069 4.9069 6.5004 6.5004 6.7348 6.7348 6.7558 6.7558 7.6353 7.6353 7.8292 7.8292 8.3885 8.3885 8.6836 8.6836 9.0259 9.0259 9.5842 9.5842 9.7505 9.7505 10.1953 10.1953 10.7935 10.7935 11.3263 11.3263 13.1666 13.1666 13.6022 13.6022 k = 0.0476 0.0825-0.0000 ( 3579 PWs) bands (ev): -17.1870 -17.1870 -17.0133 -17.0133 -4.0877 -4.0877 -3.6157 -3.6157 -2.3005 -2.3005 -2.0699 -2.0699 -1.5798 -1.5798 -1.5127 -1.5127 4.8911 4.8911 6.4986 6.4986 6.7248 6.7248 6.7431 6.7431 7.6389 7.6389 7.8320 7.8320 8.3752 8.3752 8.7005 8.7005 9.0520 9.0520 9.5850 9.5850 9.7097 9.7097 10.1984 10.1984 10.8106 10.8106 11.3107 11.3107 13.2539 13.2539 13.6990 13.6990 k = 0.0397 0.0687-0.0000 ( 3579 PWs) bands (ev): -17.1880 -17.1880 -17.0126 -17.0126 -4.0899 -4.0899 -3.6116 -3.6116 -2.3038 -2.3038 -2.0714 -2.0714 -1.5727 -1.5727 -1.5082 -1.5082 4.8774 4.8774 6.4971 6.4971 6.7122 6.7122 6.7368 6.7368 7.6409 7.6409 7.8357 7.8357 8.3638 8.3638 8.7151 8.7151 9.0745 9.0745 9.5858 9.5858 9.6747 9.6747 10.2011 10.2011 10.8224 10.8224 11.3021 11.3021 13.3435 13.3435 13.7986 13.7986 k = 0.0317 0.0550-0.0000 ( 3579 PWs) bands (ev): -17.1888 -17.1888 -17.0120 -17.0120 -4.0918 -4.0918 -3.6082 -3.6082 -2.3066 -2.3066 -2.0726 -2.0726 -1.5670 -1.5670 -1.5043 -1.5043 4.8658 4.8658 6.4957 6.4957 6.7005 6.7005 6.7331 6.7331 7.6418 7.6418 7.8396 7.8396 8.3544 8.3544 8.7273 8.7273 9.0931 9.0931 9.5864 9.5864 9.6457 9.6457 10.2034 10.2034 10.8295 10.8295 11.2992 11.2992 13.4345 13.4345 13.8730 13.8730 k = 0.0238 0.0412-0.0000 ( 3571 PWs) bands (ev): -17.1895 -17.1895 -17.0115 -17.0115 -4.0933 -4.0933 -3.6056 -3.6056 -2.3087 -2.3087 -2.0736 -2.0736 -1.5626 -1.5626 -1.5011 -1.5011 4.8565 4.8565 6.4945 6.4945 6.6912 6.6912 6.7307 6.7307 7.6421 7.6421 7.8432 7.8432 8.3471 8.3471 8.7368 8.7368 9.1078 9.1078 9.5870 9.5870 9.6229 9.6229 10.2052 10.2052 10.8331 10.8331 11.3001 11.3001 13.5247 13.5247 13.8404 13.8404 k = 0.0159 0.0275-0.0000 ( 3571 PWs) bands (ev): -17.1899 -17.1899 -17.0112 -17.0112 -4.0943 -4.0943 -3.6037 -3.6037 -2.3103 -2.3103 -2.0743 -2.0743 -1.5595 -1.5595 -1.4988 -1.4988 4.8498 4.8498 6.4936 6.4936 6.6845 6.6845 6.7291 6.7291 7.6421 7.6421 7.8460 7.8460 8.3418 8.3418 8.7438 8.7438 9.1184 9.1184 9.5874 9.5874 9.6065 9.6065 10.2066 10.2066 10.8344 10.8344 11.3025 11.3025 13.6097 13.6097 13.8084 13.8084 k = 0.0079 0.0137-0.0000 ( 3569 PWs) bands (ev): -17.1902 -17.1902 -17.0110 -17.0110 -4.0950 -4.0950 -3.6026 -3.6026 -2.3112 -2.3112 -2.0747 -2.0747 -1.5576 -1.5576 -1.4973 -1.4973 4.8457 4.8457 6.4931 6.4931 6.6804 6.6804 6.7281 6.7281 7.6420 7.6420 7.8479 7.8479 8.3386 8.3386 8.7479 8.7479 9.1248 9.1248 9.5876 9.5876 9.5965 9.5965 10.2074 10.2074 10.8347 10.8347 11.3048 11.3048 13.6782 13.6782 13.7884 13.7884 k = 0.0000 0.0000 0.0000 ( 3573 PWs) bands (ev): -17.1903 -17.1903 -17.0109 -17.0109 -4.0952 -4.0952 -3.6022 -3.6022 -2.3115 -2.3115 -2.0748 -2.0748 -1.5570 -1.5570 -1.4968 -1.4968 4.8444 4.8444 6.4929 6.4929 6.6791 6.6791 6.7278 6.7278 7.6419 7.6419 7.8485 7.8485 8.3376 8.3376 8.7493 8.7493 9.1269 9.1269 9.5877 9.5877 9.5932 9.5932 10.2077 10.2077 10.8347 10.8347 11.3057 11.3057 13.7069 13.7069 13.7817 13.7817 k = 0.0000 0.0000 0.0000 ( 3573 PWs) bands (ev): -17.1903 -17.1903 -17.0109 -17.0109 -4.0952 -4.0952 -3.6022 -3.6022 -2.3115 -2.3115 -2.0748 -2.0748 -1.5570 -1.5570 -1.4968 -1.4968 4.8444 4.8444 6.4929 6.4929 6.6791 6.6791 6.7278 6.7278 7.6419 7.6419 7.8485 7.8485 8.3376 8.3376 8.7493 8.7493 9.1269 9.1269 9.5877 9.5877 9.5932 9.5932 10.2077 10.2077 10.8347 10.8347 11.3057 11.3057 13.7069 13.7069 13.7817 13.7817 k = 0.0000 0.0000 0.0161 ( 3561 PWs) bands (ev): -17.1902 -17.1902 -17.0110 -17.0110 -4.0949 -4.0949 -3.6026 -3.6026 -2.3111 -2.3111 -2.0745 -2.0745 -1.5574 -1.5574 -1.4977 -1.4977 4.8474 4.8474 6.4941 6.4941 6.6808 6.6808 6.7289 6.7289 7.6418 7.6418 7.8488 7.8488 8.3377 8.3377 8.7490 8.7490 9.1244 9.1244 9.5814 9.5814 9.5931 9.5931 10.2012 10.2012 10.8402 10.8402 11.3104 11.3104 13.6910 13.6910 13.7841 13.7841 k = 0.0000 0.0000 0.0322 ( 3561 PWs) bands (ev): -17.1898 -17.1898 -17.0114 -17.0114 -4.0939 -4.0939 -3.6038 -3.6038 -2.3098 -2.3098 -2.0734 -2.0734 -1.5586 -1.5586 -1.5001 -1.5001 4.8564 4.8564 6.4977 6.4977 6.6859 6.6859 6.7320 6.7320 7.6415 7.6415 7.8496 7.8496 8.3381 8.3381 8.7479 8.7479 9.1169 9.1169 9.5631 9.5631 9.5927 9.5927 10.1821 10.1821 10.8565 10.8565 11.3242 11.3242 13.6463 13.6463 13.7913 13.7913 k = 0.0000 0.0000 0.0483 ( 3567 PWs) bands (ev): -17.1891 -17.1891 -17.0121 -17.0121 -4.0923 -4.0923 -3.6057 -3.6057 -2.3075 -2.3075 -2.0716 -2.0716 -1.5606 -1.5606 -1.5042 -1.5042 4.8715 4.8715 6.5037 6.5037 6.6945 6.6945 6.7372 6.7372 7.6410 7.6410 7.8511 7.8511 8.3388 8.3388 8.7461 8.7461 9.1046 9.1046 9.5337 9.5337 9.5916 9.5916 10.1514 10.1514 10.8825 10.8825 11.3460 11.3460 13.5799 13.5799 13.8034 13.8034 k = 0.0000 0.0000 0.0643 ( 3591 PWs) bands (ev): -17.1882 -17.1882 -17.0130 -17.0130 -4.0900 -4.0900 -3.6085 -3.6085 -2.3044 -2.3044 -2.0690 -2.0690 -1.5634 -1.5634 -1.5099 -1.5099 4.8925 4.8925 6.5120 6.5120 6.7064 6.7064 6.7445 6.7445 7.6401 7.6401 7.8532 7.8532 8.3398 8.3398 8.7436 8.7436 9.0877 9.0877 9.4947 9.4947 9.5892 9.5892 10.1108 10.1108 10.9168 10.9168 11.3744 11.3744 13.4989 13.4989 13.8203 13.8203 k = 0.0000 0.0000 0.0804 ( 3591 PWs) bands (ev): -17.1870 -17.1870 -17.0142 -17.0142 -4.0871 -4.0871 -3.6120 -3.6120 -2.3005 -2.3005 -2.0658 -2.0658 -1.5669 -1.5669 -1.5172 -1.5172 4.9195 4.9195 6.5227 6.5227 6.7216 6.7216 6.7538 6.7538 7.6389 7.6389 7.8561 7.8561 8.3411 8.3411 8.7403 8.7403 9.0665 9.0665 9.4477 9.4477 9.5848 9.5848 10.0617 10.0617 10.9577 10.9577 11.4078 11.4078 13.4091 13.4091 13.8421 13.8421 k = 0.0000 0.0000 0.0965 ( 3603 PWs) bands (ev): -17.1856 -17.1856 -17.0156 -17.0156 -4.0836 -4.0836 -3.6162 -3.6162 -2.2956 -2.2956 -2.0619 -2.0619 -1.5712 -1.5712 -1.5259 -1.5259 4.9523 4.9523 6.5358 6.5358 6.7399 6.7399 6.7650 6.7650 7.6373 7.6373 7.8598 7.8598 8.3425 8.3425 8.7362 8.7362 9.0412 9.0412 9.3942 9.3942 9.5774 9.5774 10.0058 10.0058 11.0038 11.0038 11.4448 11.4448 13.3143 13.3143 13.8686 13.8686 k = 0.0000 0.0000 0.1126 ( 3603 PWs) bands (ev): -17.1839 -17.1839 -17.0173 -17.0173 -4.0794 -4.0794 -3.6212 -3.6212 -2.2899 -2.2899 -2.0573 -2.0573 -1.5763 -1.5763 -1.5361 -1.5361 4.9911 4.9911 6.5512 6.5512 6.7614 6.7614 6.7783 6.7783 7.6352 7.6352 7.8645 7.8645 8.3442 8.3442 8.7314 8.7314 9.0122 9.0122 9.3357 9.3357 9.5661 9.5661 9.9444 9.9444 11.0536 11.0536 11.4840 11.4840 13.2178 13.2178 13.7983 13.7983 k = 0.0000 0.0000 0.1287 ( 3591 PWs) bands (ev): -17.1820 -17.1820 -17.0192 -17.0192 -4.0746 -4.0746 -3.6270 -3.6270 -2.2833 -2.2833 -2.0520 -2.0520 -1.5821 -1.5821 -1.5477 -1.5477 5.0356 5.0356 6.5688 6.5688 6.7859 6.7859 6.7934 6.7934 7.6324 7.6324 7.8703 7.8703 8.3461 8.3461 8.7257 8.7257 8.9796 8.9796 9.2735 9.2735 9.5499 9.5499 9.8787 9.8787 11.1060 11.1060 11.5246 11.5246 13.1222 13.1222 13.7065 13.7069 k = 0.0000 0.0000 0.1448 ( 3585 PWs) bands (ev): -17.1799 -17.1799 -17.0214 -17.0214 -4.0692 -4.0692 -3.6334 -3.6334 -2.2758 -2.2758 -2.0460 -2.0460 -1.5886 -1.5886 -1.5607 -1.5607 5.0859 5.0859 6.5888 6.5888 6.8103 6.8103 6.8131 6.8131 7.6289 7.6289 7.8773 7.8773 8.3481 8.3481 8.7191 8.7191 8.9437 8.9437 9.2085 9.2085 9.5278 9.5278 9.8097 9.8097 11.1600 11.1600 11.5657 11.5657 13.0300 13.0300 13.6162 13.6162 k = 0.0000 0.0000 0.1609 ( 3597 PWs) bands (ev): -17.1775 -17.1775 -17.0237 -17.0237 -4.0633 -4.0633 -3.6405 -3.6405 -2.2675 -2.2675 -2.0394 -2.0394 -1.5958 -1.5958 -1.5749 -1.5749 5.1419 5.1419 6.6109 6.6109 6.8289 6.8289 6.8430 6.8430 7.6247 7.6247 7.8856 7.8856 8.3501 8.3501 8.7113 8.7113 8.9046 8.9046 9.1419 9.1419 9.4989 9.4989 9.7382 9.7382 11.2148 11.2148 11.6067 11.6067 12.9436 12.9436 13.5278 13.5280 k = 0.0000 0.0000 0.1770 ( 3609 PWs) bands (ev): -17.1749 -17.1749 -17.0264 -17.0264 -4.0567 -4.0567 -3.6483 -3.6483 -2.2583 -2.2583 -2.0321 -2.0321 -1.6036 -1.6036 -1.5902 -1.5902 5.2034 5.2034 6.6352 6.6352 6.8493 6.8493 6.8753 6.8753 7.6195 7.6195 7.8953 7.8953 8.3521 8.3521 8.7020 8.7020 8.8627 8.8627 9.0743 9.0743 9.4625 9.4625 9.6648 9.6648 11.2698 11.2698 11.6472 11.6472 12.8651 12.8651 13.4337 13.4337 k = 0.0000 0.0000 0.1930 ( 3609 PWs) bands (ev): -17.1720 -17.1720 -17.0292 -17.0292 -4.0495 -4.0495 -3.6567 -3.6567 -2.2483 -2.2483 -2.0243 -2.0243 -1.6121 -1.6121 -1.6067 -1.6067 5.2704 5.2704 6.6616 6.6616 6.8711 6.8711 6.9099 6.9099 7.6135 7.6135 7.9066 7.9066 8.3538 8.3538 8.6905 8.6905 8.8187 8.8187 9.0066 9.0066 9.4181 9.4181 9.5902 9.5902 11.3246 11.3246 11.6870 11.6870 12.7961 12.7961 13.3364 13.3364 k = 0.0000 0.0000 0.2091 ( 3597 PWs) bands (ev): -17.1690 -17.1690 -17.0323 -17.0323 -4.0418 -4.0418 -3.6657 -3.6657 -2.2374 -2.2374 -2.0158 -2.0158 -1.6241 -1.6241 -1.6212 -1.6212 5.3428 5.3428 6.6901 6.6901 6.8945 6.8945 6.9464 6.9464 7.6064 7.6064 7.9196 7.9196 8.3551 8.3551 8.6745 8.6745 8.7742 8.7742 8.9396 8.9396 9.3656 9.3656 9.5148 9.5148 11.3788 11.3788 11.7259 11.7259 12.7380 12.7380 13.2469 13.2469 k = 0.0000 0.0000 0.2252 ( 3597 PWs) bands (ev): -17.1658 -17.1658 -17.0355 -17.0355 -4.0336 -4.0336 -3.6752 -3.6752 -2.2257 -2.2257 -2.0068 -2.0068 -1.6425 -1.6425 -1.6309 -1.6309 5.4205 5.4205 6.7205 6.7205 6.9191 6.9191 6.9846 6.9846 7.5983 7.5983 7.9344 7.9344 8.3557 8.3557 8.6492 8.6492 8.7340 8.7340 8.8741 8.8741 9.3055 9.3055 9.4389 9.4389 11.4320 11.4320 11.7639 11.7639 12.6911 12.6911 13.1655 13.1655 k = 0.0000 0.0000 0.2413 ( 3603 PWs) bands (ev): -17.1623 -17.1623 -17.0390 -17.0390 -4.0248 -4.0248 -3.6853 -3.6853 -2.2133 -2.2133 -1.9972 -1.9972 -1.6616 -1.6616 -1.6412 -1.6412 5.5033 5.5033 6.7528 6.7528 6.9450 6.9450 7.0241 7.0241 7.5891 7.5891 7.9510 7.9510 8.3550 8.3550 8.6079 8.6079 8.7040 8.7040 8.8112 8.8112 9.2386 9.2386 9.3630 9.3630 11.4842 11.4842 11.8011 11.8011 12.6550 12.6550 13.0929 13.0929 k = 0.0000 0.0000 0.2574 ( 3603 PWs) bands (ev): -17.1587 -17.1587 -17.0426 -17.0426 -4.0155 -4.0155 -3.6959 -3.6959 -2.2000 -2.2000 -1.9871 -1.9871 -1.6815 -1.6815 -1.6520 -1.6520 5.5911 5.5911 6.7869 6.7869 6.9719 6.9719 7.0646 7.0646 7.5789 7.5789 7.9695 7.9695 8.3523 8.3523 8.5511 8.5511 8.6831 8.6831 8.7520 8.7520 9.1662 9.1662 9.2874 9.2874 11.5352 11.5352 11.8374 11.8374 12.6279 12.6279 13.0308 13.0308 k = 0.0000 0.0000 0.2735 ( 3603 PWs) bands (ev): -17.1549 -17.1549 -17.0464 -17.0464 -4.0058 -4.0058 -3.7069 -3.7069 -2.1860 -2.1860 -1.9765 -1.9765 -1.7020 -1.7020 -1.6632 -1.6632 5.6838 5.6838 6.8227 6.8227 6.9997 6.9997 7.1055 7.1055 7.5676 7.5676 7.9902 7.9902 8.3467 8.3467 8.4831 8.4831 8.6658 8.6658 8.6981 8.6981 9.0904 9.0904 9.2123 9.2123 11.5850 11.5850 11.8731 11.8731 12.6065 12.6065 12.9764 12.9764 k = 0.0000 0.0000 0.2896 ( 3597 PWs) bands (ev): -17.1510 -17.1510 -17.0503 -17.0503 -3.9955 -3.9955 -3.7184 -3.7184 -2.1712 -2.1712 -1.9654 -1.9654 -1.7230 -1.7230 -1.6749 -1.6749 5.7812 5.7812 6.8599 6.8599 7.0283 7.0283 7.1463 7.1463 7.5551 7.5551 8.0129 8.0129 8.3371 8.3371 8.4060 8.4060 8.6492 8.6492 8.6513 8.6513 9.0133 9.0133 9.1379 9.1379 11.6337 11.6337 11.9082 11.9082 12.5858 12.5858 12.9080 12.9080 k = 0.0000 0.0000 0.3056 ( 3597 PWs) bands (ev): -17.1469 -17.1469 -17.0544 -17.0544 -3.9849 -3.9849 -3.7302 -3.7302 -2.1556 -2.1556 -1.9539 -1.9539 -1.7445 -1.7445 -1.6870 -1.6870 5.8831 5.8831 6.8985 6.8985 7.0574 7.0574 7.1863 7.1863 7.5415 7.5415 8.0379 8.0379 8.3202 8.3202 8.3222 8.3222 8.6133 8.6133 8.6314 8.6314 8.9377 8.9377 9.0646 9.0646 11.6812 11.6812 11.9430 11.9430 12.5609 12.5609 12.8422 12.8422 k = 0.0000 0.0000 0.3217 ( 3591 PWs) bands (ev): -17.1427 -17.1427 -17.0586 -17.0586 -3.9738 -3.9738 -3.7424 -3.7424 -2.1394 -2.1394 -1.9420 -1.9420 -1.7664 -1.7664 -1.6995 -1.6995 5.9894 5.9894 6.9383 6.9383 7.0870 7.0870 7.2246 7.2246 7.5268 7.5268 8.0652 8.0652 8.2259 8.2259 8.3021 8.3021 8.5851 8.5851 8.6109 8.6109 8.8663 8.8663 8.9925 8.9925 11.7277 11.7277 11.9776 11.9776 12.5289 12.5289 12.7790 12.7790 k = 0.0000 0.0000 0.3378 ( 3603 PWs) bands (ev): -17.1383 -17.1383 -17.0630 -17.0630 -3.9624 -3.9624 -3.7549 -3.7549 -2.1225 -2.1225 -1.9297 -1.9297 -1.7885 -1.7885 -1.7124 -1.7124 6.0997 6.0997 6.9788 6.9788 7.1167 7.1167 7.2603 7.2603 7.5110 7.5110 8.0950 8.0950 8.1233 8.1233 8.2780 8.2780 8.5666 8.5666 8.5859 8.5859 8.8023 8.8023 8.9218 8.9218 11.7732 11.7732 12.0123 12.0123 12.4903 12.4903 12.7183 12.7183 k = 0.0000 0.0000 0.3539 ( 3597 PWs) bands (ev): -17.1339 -17.1339 -17.0675 -17.0675 -3.9506 -3.9506 -3.7677 -3.7677 -2.1049 -2.1049 -1.9171 -1.9171 -1.8108 -1.8108 -1.7255 -1.7255 6.2138 6.2138 7.0198 7.0198 7.1466 7.1466 7.2921 7.2921 7.4940 7.4940 8.0133 8.0133 8.1272 8.1272 8.2525 8.2525 8.5543 8.5543 8.5561 8.5561 8.7486 8.7486 8.8527 8.8527 11.8180 11.8180 12.0472 12.0472 12.4471 12.4471 12.6601 12.6601 k = 0.0000 0.0000 0.3700 ( 3597 PWs) bands (ev): -17.1293 -17.1293 -17.0720 -17.0720 -3.9385 -3.9385 -3.7807 -3.7807 -2.0866 -2.0866 -1.9041 -1.9041 -1.8332 -1.8332 -1.7389 -1.7389 6.3315 6.3315 7.0607 7.0607 7.1762 7.1762 7.3186 7.3186 7.4758 7.4758 7.8969 7.8969 8.1620 8.1620 8.2291 8.2291 8.5152 8.5152 8.5518 8.5518 8.7065 8.7065 8.7853 8.7853 11.8622 11.8622 12.0826 12.0826 12.4014 12.4014 12.6042 12.6042 k = 0.0000 0.0000 0.3861 ( 3579 PWs) bands (ev): -17.1247 -17.1247 -17.0767 -17.0767 -3.9260 -3.9260 -3.7938 -3.7938 -2.0678 -2.0678 -1.8909 -1.8909 -1.8556 -1.8556 -1.7524 -1.7524 6.4524 6.4524 7.1008 7.1008 7.2056 7.2056 7.3385 7.3385 7.4565 7.4565 7.7756 7.7756 8.1994 8.1994 8.2108 8.2108 8.4701 8.4701 8.5520 8.5520 8.6748 8.6748 8.7200 8.7200 11.9060 11.9060 12.1186 12.1186 12.3547 12.3547 12.5507 12.5507 k = 0.0000 0.0000 0.4022 ( 3579 PWs) bands (ev): -17.1200 -17.1200 -17.0814 -17.0814 -3.9134 -3.9134 -3.8071 -3.8071 -2.0484 -2.0484 -1.8780 -1.8780 -1.8775 -1.8775 -1.7662 -1.7662 6.5760 6.5760 7.1388 7.1388 7.2345 7.2345 7.3505 7.3505 7.4361 7.4361 7.6516 7.6516 8.2002 8.2002 8.2395 8.2395 8.4222 8.4222 8.5554 8.5554 8.6506 8.6506 8.6567 8.6567 11.9495 11.9495 12.1554 12.1554 12.3078 12.3078 12.4994 12.4994 k = 0.0000 0.0000 0.4183 ( 3578 PWs) bands (ev): -17.1152 -17.1152 -17.0862 -17.0862 -3.9005 -3.9005 -3.8205 -3.8205 -2.0285 -2.0285 -1.9003 -1.9003 -1.8638 -1.8638 -1.7801 -1.7801 6.7018 6.7018 7.1721 7.1721 7.2629 7.2629 7.3540 7.3540 7.4145 7.4145 7.5278 7.5278 8.1989 8.1989 8.2824 8.2824 8.3745 8.3745 8.5612 8.5612 8.5957 8.5957 8.6314 8.6314 11.9930 11.9930 12.1932 12.1932 12.2611 12.2611 12.4502 12.4502 k = 0.0000 0.0000 0.4343 ( 3578 PWs) bands (ev): -17.1104 -17.1104 -17.0910 -17.0910 -3.8874 -3.8874 -3.8339 -3.8339 -2.0081 -2.0081 -1.9225 -1.9225 -1.8500 -1.8500 -1.7941 -1.7941 6.8287 6.8287 7.1924 7.1924 7.2905 7.2905 7.3494 7.3494 7.3918 7.3918 7.4129 7.4129 8.2076 8.2076 8.3279 8.3279 8.3293 8.3293 8.5370 8.5370 8.5690 8.5690 8.6153 8.6153 12.0366 12.0366 12.2151 12.2151 12.2322 12.2322 12.4031 12.4031 k = 0.0000 0.0000 0.4504 ( 3590 PWs) bands (ev): -17.1055 -17.1055 -17.0958 -17.0958 -3.8742 -3.8742 -3.8474 -3.8474 -1.9872 -1.9872 -1.9444 -1.9444 -1.8361 -1.8361 -1.8081 -1.8081 6.9549 6.9549 7.1684 7.1684 7.3173 7.3173 7.3379 7.3379 7.3386 7.3386 7.3680 7.3680 8.2262 8.2262 8.2885 8.2885 8.3762 8.3762 8.4808 8.4808 8.5783 8.5783 8.6014 8.6014 12.0805 12.0805 12.1696 12.1696 12.2725 12.2725 12.3578 12.3578 k = 0.0000 0.0000 0.4665 ( 3608 PWs) bands (ev): -17.1007 -17.1007 -17.1007 -17.1007 -3.8608 -3.8608 -3.8608 -3.8608 -1.9660 -1.9660 -1.9660 -1.9660 -1.8221 -1.8221 -1.8221 -1.8221 7.0752 7.0752 7.0752 7.0752 7.3274 7.3274 7.3274 7.3274 7.3431 7.3431 7.3431 7.3431 8.2536 8.2536 8.2536 8.2536 8.4272 8.4272 8.4272 8.4272 8.5891 8.5891 8.5891 8.5891 12.1248 12.1248 12.1248 12.1248 12.3143 12.3143 12.3143 12.3143 k = 0.0000 0.0000 0.4665 ( 3608 PWs) bands (ev): -17.1007 -17.1007 -17.1007 -17.1007 -3.8608 -3.8608 -3.8608 -3.8608 -1.9660 -1.9660 -1.9660 -1.9660 -1.8221 -1.8221 -1.8221 -1.8221 7.0752 7.0752 7.0752 7.0752 7.3274 7.3274 7.3274 7.3274 7.3431 7.3431 7.3431 7.3431 8.2536 8.2536 8.2536 8.2536 8.4272 8.4272 8.4272 8.4272 8.5891 8.5891 8.5891 8.5891 12.1248 12.1248 12.1248 12.1248 12.3143 12.3143 12.3143 12.3143 k = 0.0139 0.0080 0.4665 ( 3588 PWs) bands (ev): -17.1007 -17.1007 -17.1007 -17.1007 -3.8610 -3.8610 -3.8610 -3.8610 -1.9670 -1.9670 -1.9670 -1.9670 -1.8211 -1.8211 -1.8211 -1.8211 7.0751 7.0751 7.0751 7.0751 7.3181 7.3181 7.3181 7.3181 7.3529 7.3529 7.3529 7.3529 8.2530 8.2530 8.2530 8.2530 8.4271 8.4271 8.4271 8.4271 8.5909 8.5909 8.5909 8.5909 12.1247 12.1247 12.1247 12.1247 12.3141 12.3141 12.3141 12.3141 k = 0.0278 0.0160 0.4665 ( 3588 PWs) bands (ev): -17.1006 -17.1006 -17.1006 -17.1006 -3.8614 -3.8614 -3.8614 -3.8614 -1.9700 -1.9700 -1.9700 -1.9700 -1.8182 -1.8182 -1.8182 -1.8182 7.0749 7.0749 7.0749 7.0749 7.3043 7.3043 7.3043 7.3043 7.3682 7.3682 7.3682 7.3682 8.2511 8.2511 8.2511 8.2511 8.4266 8.4266 8.4266 8.4266 8.5960 8.5960 8.5960 8.5960 12.1243 12.1243 12.1243 12.1243 12.3135 12.3135 12.3135 12.3135 k = 0.0417 0.0241 0.4665 ( 3584 PWs) bands (ev): -17.1005 -17.1005 -17.1005 -17.1005 -3.8622 -3.8622 -3.8622 -3.8622 -1.9748 -1.9748 -1.9748 -1.9748 -1.8136 -1.8136 -1.8136 -1.8136 7.0745 7.0745 7.0745 7.0745 7.2907 7.2907 7.2907 7.2907 7.3843 7.3843 7.3843 7.3843 8.2482 8.2482 8.2482 8.2482 8.4261 8.4261 8.4261 8.4261 8.6041 8.6041 8.6041 8.6041 12.1238 12.1238 12.1238 12.1238 12.3126 12.3126 12.3126 12.3126 k = 0.0556 0.0321 0.4665 ( 3582 PWs) bands (ev): -17.1004 -17.1004 -17.1004 -17.1004 -3.8632 -3.8632 -3.8632 -3.8632 -1.9809 -1.9809 -1.9809 -1.9809 -1.8077 -1.8077 -1.8077 -1.8077 7.0740 7.0740 7.0740 7.0740 7.2778 7.2778 7.2778 7.2778 7.4008 7.4008 7.4008 7.4008 8.2445 8.2445 8.2445 8.2445 8.4256 8.4256 8.4256 8.4256 8.6148 8.6148 8.6148 8.6148 12.1230 12.1230 12.1230 12.1230 12.3117 12.3117 12.3117 12.3117 k = 0.0694 0.0401 0.4665 ( 3578 PWs) bands (ev): -17.1003 -17.1003 -17.1003 -17.1003 -3.8645 -3.8645 -3.8645 -3.8645 -1.9881 -1.9881 -1.9881 -1.9881 -1.8007 -1.8007 -1.8007 -1.8007 7.0734 7.0734 7.0734 7.0734 7.2658 7.2658 7.2658 7.2658 7.4173 7.4173 7.4173 7.4173 8.2400 8.2400 8.2400 8.2400 8.4254 8.4254 8.4254 8.4254 8.6276 8.6276 8.6276 8.6276 12.1219 12.1219 12.1219 12.1219 12.3109 12.3109 12.3109 12.3109 k = 0.0833 0.0481 0.4665 ( 3578 PWs) bands (ev): -17.1002 -17.1002 -17.1002 -17.1002 -3.8661 -3.8661 -3.8661 -3.8661 -1.9961 -1.9961 -1.9961 -1.9961 -1.7931 -1.7931 -1.7931 -1.7931 7.0728 7.0728 7.0728 7.0728 7.2548 7.2548 7.2548 7.2548 7.4339 7.4339 7.4339 7.4339 8.2352 8.2352 8.2352 8.2352 8.4254 8.4254 8.4254 8.4254 8.6419 8.6419 8.6419 8.6419 12.1206 12.1206 12.1206 12.1206 12.3105 12.3105 12.3105 12.3105 k = 0.0972 0.0561 0.4665 ( 3578 PWs) bands (ev): -17.1000 -17.1000 -17.1000 -17.1000 -3.8680 -3.8680 -3.8680 -3.8680 -2.0046 -2.0046 -2.0046 -2.0046 -1.7851 -1.7851 -1.7851 -1.7851 7.0723 7.0723 7.0723 7.0723 7.2449 7.2449 7.2449 7.2449 7.4503 7.4503 7.4503 7.4503 8.2303 8.2303 8.2303 8.2303 8.4258 8.4258 8.4258 8.4258 8.6572 8.6572 8.6572 8.6572 12.1190 12.1190 12.1190 12.1190 12.3107 12.3107 12.3107 12.3107 k = 0.1111 0.0642 0.4665 ( 3576 PWs) bands (ev): -17.0998 -17.0998 -17.0998 -17.0998 -3.8700 -3.8700 -3.8700 -3.8700 -2.0135 -2.0135 -2.0135 -2.0135 -1.7768 -1.7768 -1.7768 -1.7768 7.0719 7.0719 7.0719 7.0719 7.2361 7.2361 7.2361 7.2361 7.4666 7.4666 7.4666 7.4666 8.2254 8.2254 8.2254 8.2254 8.4266 8.4266 8.4266 8.4266 8.6731 8.6731 8.6731 8.6731 12.1173 12.1173 12.1173 12.1173 12.3120 12.3120 12.3120 12.3120 k = 0.1250 0.0722 0.4665 ( 3584 PWs) bands (ev): -17.0995 -17.0995 -17.0995 -17.0995 -3.8723 -3.8723 -3.8723 -3.8723 -2.0225 -2.0225 -2.0225 -2.0225 -1.7684 -1.7684 -1.7684 -1.7684 7.0719 7.0719 7.0719 7.0719 7.2285 7.2285 7.2285 7.2285 7.4827 7.4827 7.4827 7.4827 8.2207 8.2207 8.2207 8.2207 8.4278 8.4278 8.4278 8.4278 8.6891 8.6891 8.6891 8.6891 12.1153 12.1153 12.1153 12.1153 12.3143 12.3143 12.3143 12.3143 k = 0.1389 0.0802 0.4665 ( 3586 PWs) bands (ev): -17.0993 -17.0993 -17.0993 -17.0993 -3.8748 -3.8748 -3.8748 -3.8748 -2.0317 -2.0317 -2.0317 -2.0317 -1.7601 -1.7601 -1.7601 -1.7601 7.0723 7.0723 7.0723 7.0723 7.2220 7.2220 7.2220 7.2220 7.4984 7.4984 7.4984 7.4984 8.2164 8.2164 8.2164 8.2164 8.4293 8.4293 8.4293 8.4293 8.7049 8.7049 8.7049 8.7049 12.1133 12.1133 12.1133 12.1133 12.3181 12.3181 12.3181 12.3181 k = 0.1528 0.0882 0.4665 ( 3578 PWs) bands (ev): -17.0990 -17.0990 -17.0990 -17.0990 -3.8774 -3.8774 -3.8774 -3.8774 -2.0407 -2.0407 -2.0407 -2.0407 -1.7519 -1.7519 -1.7519 -1.7519 7.0733 7.0733 7.0733 7.0733 7.2166 7.2166 7.2166 7.2166 7.5138 7.5138 7.5138 7.5138 8.2126 8.2126 8.2126 8.2126 8.4312 8.4312 8.4312 8.4312 8.7202 8.7202 8.7202 8.7202 12.1113 12.1113 12.1113 12.1113 12.3233 12.3233 12.3233 12.3233 k = 0.1667 0.0962 0.4665 ( 3578 PWs) bands (ev): -17.0987 -17.0987 -17.0987 -17.0987 -3.8802 -3.8802 -3.8802 -3.8802 -2.0497 -2.0497 -2.0497 -2.0497 -1.7440 -1.7440 -1.7440 -1.7440 7.0750 7.0750 7.0750 7.0750 7.2121 7.2121 7.2121 7.2121 7.5289 7.5289 7.5289 7.5289 8.2095 8.2095 8.2095 8.2095 8.4334 8.4334 8.4334 8.4334 8.7346 8.7346 8.7346 8.7346 12.1095 12.1095 12.1095 12.1095 12.3300 12.3300 12.3300 12.3300 k = 0.1806 0.1042 0.4665 ( 3576 PWs) bands (ev): -17.0984 -17.0984 -17.0984 -17.0984 -3.8831 -3.8831 -3.8831 -3.8831 -2.0586 -2.0586 -2.0586 -2.0586 -1.7363 -1.7363 -1.7363 -1.7363 7.0777 7.0777 7.0777 7.0777 7.2086 7.2086 7.2086 7.2086 7.5434 7.5434 7.5434 7.5434 8.2070 8.2070 8.2070 8.2070 8.4358 8.4358 8.4358 8.4358 8.7478 8.7478 8.7478 8.7478 12.1079 12.1079 12.1079 12.1079 12.3385 12.3385 12.3385 12.3385 k = 0.1944 0.1123 0.4665 ( 3570 PWs) bands (ev): -17.0981 -17.0981 -17.0981 -17.0981 -3.8861 -3.8861 -3.8861 -3.8861 -2.0672 -2.0672 -2.0672 -2.0672 -1.7290 -1.7290 -1.7290 -1.7290 7.0813 7.0813 7.0813 7.0813 7.2059 7.2059 7.2059 7.2059 7.5575 7.5575 7.5575 7.5575 8.2054 8.2054 8.2054 8.2054 8.4384 8.4384 8.4384 8.4384 8.7596 8.7596 8.7596 8.7596 12.1066 12.1066 12.1066 12.1066 12.3485 12.3485 12.3485 12.3485 k = 0.2083 0.1203 0.4665 ( 3578 PWs) bands (ev): -17.0978 -17.0978 -17.0978 -17.0978 -3.8892 -3.8892 -3.8892 -3.8892 -2.0756 -2.0756 -2.0756 -2.0756 -1.7221 -1.7221 -1.7221 -1.7221 7.0860 7.0860 7.0860 7.0860 7.2041 7.2041 7.2041 7.2041 7.5711 7.5711 7.5711 7.5711 8.2045 8.2045 8.2045 8.2045 8.4412 8.4412 8.4412 8.4412 8.7697 8.7697 8.7697 8.7697 12.1058 12.1058 12.1058 12.1058 12.3603 12.3603 12.3603 12.3603 k = 0.2222 0.1283 0.4665 ( 3578 PWs) bands (ev): -17.0974 -17.0974 -17.0974 -17.0974 -3.8922 -3.8922 -3.8922 -3.8922 -2.0837 -2.0837 -2.0837 -2.0837 -1.7156 -1.7156 -1.7156 -1.7156 7.0919 7.0919 7.0919 7.0919 7.2029 7.2029 7.2029 7.2029 7.5840 7.5840 7.5840 7.5840 8.2045 8.2045 8.2045 8.2045 8.4440 8.4440 8.4440 8.4440 8.7779 8.7779 8.7779 8.7779 12.1055 12.1055 12.1055 12.1055 12.3737 12.3737 12.3737 12.3737 k = 0.2361 0.1363 0.4665 ( 3582 PWs) bands (ev): -17.0971 -17.0971 -17.0971 -17.0971 -3.8953 -3.8953 -3.8953 -3.8953 -2.0915 -2.0915 -2.0915 -2.0915 -1.7095 -1.7095 -1.7095 -1.7095 7.0990 7.0990 7.0990 7.0990 7.2024 7.2024 7.2024 7.2024 7.5963 7.5963 7.5963 7.5963 8.2055 8.2055 8.2055 8.2055 8.4470 8.4470 8.4470 8.4470 8.7841 8.7841 8.7841 8.7841 12.1058 12.1058 12.1058 12.1058 12.3887 12.3887 12.3887 12.3887 k = 0.2500 0.1443 0.4665 ( 3586 PWs) bands (ev): -17.0968 -17.0968 -17.0968 -17.0968 -3.8984 -3.8984 -3.8984 -3.8984 -2.0989 -2.0989 -2.0989 -2.0989 -1.7038 -1.7038 -1.7038 -1.7038 7.1071 7.1071 7.1071 7.1071 7.2026 7.2026 7.2026 7.2026 7.6079 7.6079 7.6079 7.6079 8.2074 8.2074 8.2074 8.2074 8.4500 8.4500 8.4500 8.4500 8.7880 8.7880 8.7880 8.7880 12.1068 12.1068 12.1068 12.1068 12.4052 12.4052 12.4052 12.4052 k = 0.2639 0.1524 0.4665 ( 3586 PWs) bands (ev): -17.0964 -17.0964 -17.0964 -17.0964 -3.9015 -3.9015 -3.9015 -3.9015 -2.1060 -2.1060 -2.1060 -2.1060 -1.6986 -1.6986 -1.6986 -1.6986 7.1163 7.1163 7.1163 7.1163 7.2035 7.2035 7.2035 7.2035 7.6187 7.6187 7.6187 7.6187 8.2104 8.2104 8.2104 8.2104 8.4530 8.4530 8.4530 8.4530 8.7897 8.7897 8.7897 8.7897 12.1083 12.1083 12.1083 12.1083 12.4233 12.4233 12.4233 12.4233 k = 0.2778 0.1604 0.4665 ( 3586 PWs) bands (ev): -17.0961 -17.0961 -17.0961 -17.0961 -3.9045 -3.9045 -3.9045 -3.9045 -2.1128 -2.1128 -2.1128 -2.1128 -1.6939 -1.6939 -1.6939 -1.6939 7.1263 7.1263 7.1263 7.1263 7.2052 7.2052 7.2052 7.2052 7.6287 7.6287 7.6287 7.6287 8.2145 8.2145 8.2145 8.2145 8.4560 8.4560 8.4560 8.4560 8.7890 8.7890 8.7890 8.7890 12.1105 12.1105 12.1105 12.1105 12.4427 12.4427 12.4427 12.4427 k = 0.2917 0.1684 0.4665 ( 3590 PWs) bands (ev): -17.0957 -17.0957 -17.0957 -17.0957 -3.9074 -3.9074 -3.9074 -3.9074 -2.1192 -2.1192 -2.1192 -2.1192 -1.6896 -1.6896 -1.6896 -1.6896 7.1368 7.1368 7.1368 7.1368 7.2079 7.2079 7.2079 7.2079 7.6377 7.6377 7.6377 7.6377 8.2198 8.2198 8.2198 8.2198 8.4589 8.4589 8.4589 8.4589 8.7859 8.7859 8.7859 8.7859 12.1133 12.1133 12.1133 12.1133 12.4633 12.4633 12.4633 12.4633 k = 0.3056 0.1764 0.4665 ( 3590 PWs) bands (ev): -17.0954 -17.0954 -17.0954 -17.0954 -3.9102 -3.9102 -3.9102 -3.9102 -2.1252 -2.1252 -2.1252 -2.1252 -1.6857 -1.6857 -1.6857 -1.6857 7.1474 7.1474 7.1474 7.1474 7.2118 7.2118 7.2118 7.2118 7.6458 7.6458 7.6458 7.6458 8.2263 8.2263 8.2263 8.2263 8.4618 8.4618 8.4618 8.4618 8.7804 8.7804 8.7804 8.7804 12.1166 12.1166 12.1166 12.1166 12.4851 12.4851 12.4851 12.4851 k = 0.3194 0.1844 0.4665 ( 3586 PWs) bands (ev): -17.0951 -17.0951 -17.0951 -17.0951 -3.9129 -3.9129 -3.9129 -3.9129 -2.1308 -2.1308 -2.1308 -2.1308 -1.6822 -1.6822 -1.6822 -1.6822 7.1573 7.1573 7.1573 7.1573 7.2174 7.2174 7.2174 7.2174 7.6528 7.6528 7.6528 7.6528 8.2340 8.2340 8.2340 8.2340 8.4645 8.4645 8.4645 8.4645 8.7725 8.7725 8.7725 8.7725 12.1203 12.1203 12.1203 12.1203 12.5078 12.5078 12.5078 12.5078 k = 0.3333 0.1925 0.4665 ( 3582 PWs) bands (ev): -17.0948 -17.0948 -17.0948 -17.0948 -3.9155 -3.9155 -3.9155 -3.9155 -2.1361 -2.1361 -2.1361 -2.1361 -1.6791 -1.6791 -1.6791 -1.6791 7.1660 7.1660 7.1660 7.1660 7.2252 7.2252 7.2252 7.2252 7.6588 7.6588 7.6588 7.6588 8.2430 8.2430 8.2430 8.2430 8.4671 8.4671 8.4671 8.4671 8.7623 8.7623 8.7623 8.7623 12.1244 12.1244 12.1244 12.1244 12.5311 12.5311 12.5311 12.5311 k = 0.3472 0.2005 0.4665 ( 3584 PWs) bands (ev): -17.0945 -17.0945 -17.0945 -17.0945 -3.9179 -3.9179 -3.9179 -3.9179 -2.1409 -2.1409 -2.1409 -2.1409 -1.6764 -1.6764 -1.6764 -1.6764 7.1730 7.1730 7.1730 7.1730 7.2353 7.2353 7.2353 7.2353 7.6637 7.6637 7.6637 7.6637 8.2533 8.2533 8.2533 8.2533 8.4696 8.4696 8.4696 8.4696 8.7499 8.7499 8.7499 8.7499 12.1288 12.1288 12.1288 12.1288 12.5549 12.5549 12.5549 12.5549 k = 0.3611 0.2085 0.4665 ( 3592 PWs) bands (ev): -17.0942 -17.0942 -17.0942 -17.0942 -3.9202 -3.9202 -3.9202 -3.9202 -2.1453 -2.1453 -2.1453 -2.1453 -1.6740 -1.6740 -1.6740 -1.6740 7.1783 7.1783 7.1783 7.1783 7.2473 7.2473 7.2473 7.2473 7.6675 7.6675 7.6675 7.6675 8.2650 8.2650 8.2650 8.2650 8.4720 8.4720 8.4720 8.4720 8.7356 8.7356 8.7356 8.7356 12.1334 12.1334 12.1334 12.1334 12.5787 12.5787 12.5787 12.5787 k = 0.3750 0.2165 0.4665 ( 3596 PWs) bands (ev): -17.0940 -17.0940 -17.0940 -17.0940 -3.9222 -3.9222 -3.9222 -3.9222 -2.1493 -2.1493 -2.1493 -2.1493 -1.6720 -1.6720 -1.6720 -1.6720 7.1823 7.1823 7.1823 7.1823 7.2608 7.2608 7.2608 7.2608 7.6702 7.6702 7.6702 7.6702 8.2778 8.2778 8.2778 8.2778 8.4742 8.4742 8.4742 8.4742 8.7195 8.7195 8.7195 8.7195 12.1380 12.1380 12.1380 12.1380 12.6022 12.6022 12.6022 12.6022 k = 0.3889 0.2245 0.4665 ( 3604 PWs) bands (ev): -17.0938 -17.0938 -17.0938 -17.0938 -3.9241 -3.9241 -3.9241 -3.9241 -2.1528 -2.1528 -2.1528 -2.1528 -1.6702 -1.6702 -1.6702 -1.6702 7.1854 7.1854 7.1854 7.1854 7.2749 7.2749 7.2749 7.2749 7.6719 7.6719 7.6719 7.6719 8.2917 8.2917 8.2917 8.2917 8.4764 8.4764 8.4764 8.4764 8.7018 8.7018 8.7018 8.7018 12.1426 12.1426 12.1426 12.1426 12.6251 12.6251 12.6251 12.6251 k = 0.4028 0.2325 0.4665 ( 3608 PWs) bands (ev): -17.0935 -17.0935 -17.0935 -17.0935 -3.9258 -3.9258 -3.9258 -3.9258 -2.1560 -2.1560 -2.1560 -2.1560 -1.6688 -1.6688 -1.6688 -1.6688 7.1877 7.1877 7.1877 7.1877 7.2891 7.2891 7.2891 7.2891 7.6727 7.6727 7.6727 7.6727 8.3066 8.3066 8.3066 8.3066 8.4786 8.4786 8.4786 8.4786 8.6829 8.6829 8.6829 8.6829 12.1470 12.1470 12.1470 12.1470 12.6469 12.6469 12.6469 12.6469 k = 0.4167 0.2406 0.4665 ( 3608 PWs) bands (ev): -17.0934 -17.0934 -17.0934 -17.0934 -3.9273 -3.9273 -3.9273 -3.9273 -2.1588 -2.1588 -2.1588 -2.1588 -1.6675 -1.6675 -1.6675 -1.6675 7.1895 7.1895 7.1895 7.1895 7.3028 7.3028 7.3028 7.3028 7.6728 7.6728 7.6728 7.6728 8.3222 8.3222 8.3222 8.3222 8.4808 8.4808 8.4808 8.4808 8.6631 8.6631 8.6631 8.6631 12.1511 12.1511 12.1511 12.1511 12.6671 12.6671 12.6671 12.6671 k = 0.4306 0.2486 0.4665 ( 3606 PWs) bands (ev): -17.0932 -17.0932 -17.0932 -17.0932 -3.9285 -3.9285 -3.9285 -3.9285 -2.1611 -2.1611 -2.1611 -2.1611 -1.6665 -1.6665 -1.6665 -1.6665 7.1910 7.1910 7.1910 7.1910 7.3155 7.3155 7.3155 7.3155 7.6723 7.6723 7.6723 7.6723 8.3379 8.3379 8.3379 8.3379 8.4832 8.4832 8.4832 8.4832 8.6429 8.6429 8.6429 8.6429 12.1548 12.1548 12.1548 12.1548 12.6852 12.6852 12.6852 12.6852 k = 0.4444 0.2566 0.4665 ( 3610 PWs) bands (ev): -17.0931 -17.0931 -17.0931 -17.0931 -3.9296 -3.9296 -3.9296 -3.9296 -2.1630 -2.1630 -2.1630 -2.1630 -1.6658 -1.6658 -1.6658 -1.6658 7.1921 7.1921 7.1921 7.1921 7.3266 7.3266 7.3266 7.3266 7.6714 7.6714 7.6714 7.6714 8.3533 8.3533 8.3533 8.3533 8.4860 8.4860 8.4860 8.4860 8.6230 8.6230 8.6230 8.6230 12.1579 12.1579 12.1579 12.1579 12.7009 12.7009 12.7009 12.7009 k = 0.4583 0.2646 0.4665 ( 3598 PWs) bands (ev): -17.0930 -17.0930 -17.0930 -17.0930 -3.9304 -3.9304 -3.9304 -3.9304 -2.1645 -2.1645 -2.1645 -2.1645 -1.6652 -1.6652 -1.6652 -1.6652 7.1929 7.1929 7.1929 7.1929 7.3358 7.3358 7.3358 7.3358 7.6703 7.6703 7.6703 7.6703 8.3673 8.3673 8.3673 8.3673 8.4892 8.4892 8.4892 8.4892 8.6042 8.6042 8.6042 8.6042 12.1605 12.1605 12.1605 12.1605 12.7135 12.7135 12.7135 12.7135 k = 0.4722 0.2726 0.4665 ( 3598 PWs) bands (ev): -17.0929 -17.0929 -17.0929 -17.0929 -3.9310 -3.9310 -3.9310 -3.9310 -2.1655 -2.1655 -2.1655 -2.1655 -1.6647 -1.6647 -1.6647 -1.6647 7.1935 7.1935 7.1935 7.1935 7.3427 7.3427 7.3427 7.3427 7.6694 7.6694 7.6694 7.6694 8.3789 8.3789 8.3789 8.3789 8.4928 8.4928 8.4928 8.4928 8.5879 8.5879 8.5879 8.5879 12.1624 12.1624 12.1624 12.1624 12.7229 12.7229 12.7229 12.7229 k = 0.4861 0.2807 0.4665 ( 3590 PWs) bands (ev): -17.0928 -17.0928 -17.0928 -17.0928 -3.9313 -3.9313 -3.9313 -3.9313 -2.1662 -2.1662 -2.1662 -2.1662 -1.6645 -1.6645 -1.6645 -1.6645 7.1938 7.1938 7.1938 7.1938 7.3469 7.3469 7.3469 7.3469 7.6688 7.6688 7.6688 7.6688 8.3866 8.3866 8.3866 8.3866 8.4961 8.4961 8.4961 8.4961 8.5761 8.5761 8.5761 8.5761 12.1636 12.1636 12.1636 12.1636 12.7286 12.7286 12.7286 12.7286 k = 0.5000 0.2887 0.4665 ( 3592 PWs) bands (ev): -17.0928 -17.0928 -17.0928 -17.0928 -3.9314 -3.9314 -3.9314 -3.9314 -2.1664 -2.1664 -2.1664 -2.1664 -1.6644 -1.6644 -1.6644 -1.6644 7.1939 7.1939 7.1939 7.1939 7.3484 7.3484 7.3484 7.3484 7.6685 7.6685 7.6685 7.6685 8.3893 8.3893 8.3893 8.3893 8.4976 8.4976 8.4976 8.4976 8.5716 8.5716 8.5716 8.5716 12.1640 12.1640 12.1640 12.1640 12.7305 12.7305 12.7305 12.7305 k = 0.5000 0.2887 0.4665 ( 3592 PWs) bands (ev): -17.0928 -17.0928 -17.0928 -17.0928 -3.9314 -3.9314 -3.9314 -3.9314 -2.1664 -2.1664 -2.1664 -2.1664 -1.6644 -1.6644 -1.6644 -1.6644 7.1939 7.1939 7.1939 7.1939 7.3484 7.3484 7.3484 7.3484 7.6685 7.6685 7.6685 7.6685 8.3893 8.3893 8.3893 8.3893 8.4976 8.4976 8.4976 8.4976 8.5716 8.5716 8.5716 8.5716 12.1640 12.1640 12.1640 12.1640 12.7305 12.7305 12.7305 12.7305 k = 0.4921 0.3024 0.4665 ( 3600 PWs) bands (ev): -17.0929 -17.0929 -17.0928 -17.0928 -3.9321 -3.9321 -3.9308 -3.9308 -2.1766 -2.1766 -2.1560 -2.1560 -1.6745 -1.6745 -1.6547 -1.6547 7.1879 7.1879 7.2011 7.2011 7.3467 7.3467 7.3501 7.3501 7.6648 7.6648 7.6740 7.6740 8.3841 8.3841 8.3941 8.3941 8.4919 8.4919 8.5041 8.5041 8.5664 8.5664 8.5768 8.5768 12.1249 12.1249 12.1737 12.1737 12.7373 12.7373 12.7443 12.7443 k = 0.4841 0.3162 0.4665 ( 3604 PWs) bands (ev): -17.0929 -17.0929 -17.0928 -17.0927 -3.9327 -3.9327 -3.9301 -3.9301 -2.1866 -2.1866 -2.1454 -2.1454 -1.6851 -1.6851 -1.6455 -1.6455 7.1831 7.1831 7.2095 7.2095 7.3452 7.3452 7.3518 7.3518 7.6629 7.6629 7.6813 7.6813 8.3788 8.3788 8.3985 8.3985 8.4872 8.4872 8.5113 8.5113 8.5611 8.5611 8.5819 8.5819 12.0635 12.0635 12.1531 12.1531 12.7652 12.7652 12.7716 12.7716 k = 0.4762 0.3299 0.4665 ( 3604 PWs) bands (ev): -17.0929 -17.0929 -17.0927 -17.0927 -3.9333 -3.9333 -3.9295 -3.9295 -2.1964 -2.1964 -2.1347 -2.1347 -1.6960 -1.6960 -1.6367 -1.6367 7.1796 7.1796 7.2188 7.2188 7.3439 7.3439 7.3535 7.3535 7.6627 7.6627 7.6904 7.6904 8.3735 8.3735 8.4022 8.4022 8.4837 8.4837 8.5190 8.5190 8.5557 8.5557 8.5868 8.5868 11.9880 11.9880 12.1086 12.1086 12.8046 12.8046 12.8080 12.8080 k = 0.4683 0.3437 0.4665 ( 3604 PWs) bands (ev): -17.0929 -17.0929 -17.0926 -17.0926 -3.9340 -3.9340 -3.9289 -3.9289 -2.2060 -2.2060 -2.1240 -2.1240 -1.7072 -1.7072 -1.6285 -1.6285 7.1773 7.1773 7.2290 7.2290 7.3428 7.3428 7.3552 7.3552 7.6644 7.6644 7.7011 7.7011 8.3683 8.3683 8.4049 8.4049 8.4817 8.4817 8.5271 8.5271 8.5503 8.5503 8.5917 8.5917 11.9042 11.9042 12.0482 12.0482 12.8379 12.8379 12.8574 12.8574 k = 0.4603 0.3574 0.4665 ( 3600 PWs) bands (ev): -17.0929 -17.0929 -17.0926 -17.0926 -3.9346 -3.9346 -3.9282 -3.9282 -2.2152 -2.2152 -2.1131 -2.1131 -1.7187 -1.7187 -1.6207 -1.6207 7.1762 7.1762 7.2398 7.2398 7.3419 7.3419 7.3568 7.3568 7.6678 7.6678 7.7133 7.7133 8.3631 8.3631 8.4064 8.4064 8.4812 8.4812 8.5354 8.5354 8.5450 8.5450 8.5966 8.5966 11.8162 11.8162 11.9783 11.9783 12.8684 12.8684 12.9070 12.9070 k = 0.4524 0.3712 0.4665 ( 3596 PWs) bands (ev): -17.0929 -17.0929 -17.0925 -17.0925 -3.9352 -3.9352 -3.9276 -3.9276 -2.2241 -2.2241 -2.1023 -2.1023 -1.7305 -1.7305 -1.6134 -1.6134 7.1761 7.1761 7.2511 7.2511 7.3413 7.3413 7.3584 7.3584 7.6730 7.6730 7.7271 7.7271 8.3581 8.3581 8.4067 8.4067 8.4821 8.4821 8.5398 8.5398 8.5439 8.5439 8.6014 8.6014 11.7267 11.7267 11.9034 11.9034 12.8947 12.8947 12.9528 12.9528 k = 0.4444 0.3849 0.4665 ( 3596 PWs) bands (ev): -17.0928 -17.0928 -17.0924 -17.0924 -3.9357 -3.9357 -3.9271 -3.9271 -2.2327 -2.2327 -2.0913 -2.0913 -1.7425 -1.7425 -1.6067 -1.6067 7.1771 7.1771 7.2626 7.2626 7.3411 7.3411 7.3599 7.3599 7.6800 7.6800 7.7421 7.7421 8.3532 8.3532 8.4059 8.4059 8.4840 8.4840 8.5350 8.5350 8.5522 8.5522 8.6061 8.6061 11.6375 11.6375 11.8264 11.8264 12.9163 12.9163 12.9927 12.9927 k = 0.4365 0.3986 0.4665 ( 3596 PWs) bands (ev): -17.0928 -17.0928 -17.0923 -17.0923 -3.9363 -3.9363 -3.9265 -3.9265 -2.2408 -2.2408 -2.0804 -2.0804 -1.7547 -1.7547 -1.6005 -1.6005 7.1789 7.1789 7.2740 7.2740 7.3411 7.3411 7.3614 7.3614 7.6887 7.6887 7.7582 7.7582 8.3485 8.3485 8.4042 8.4042 8.4862 8.4862 8.5309 8.5309 8.5605 8.5605 8.6108 8.6108 11.5500 11.5500 11.7493 11.7493 12.9335 12.9335 13.0262 13.0262 k = 0.4286 0.4124 0.4665 ( 3592 PWs) bands (ev): -17.0928 -17.0928 -17.0922 -17.0922 -3.9368 -3.9368 -3.9261 -3.9261 -2.2485 -2.2485 -2.0695 -2.0695 -1.7669 -1.7669 -1.5948 -1.5948 7.1814 7.1814 7.2852 7.2852 7.3415 7.3415 7.3628 7.3628 7.6990 7.6990 7.7751 7.7751 8.3440 8.3440 8.4020 8.4020 8.4877 8.4877 8.5281 8.5281 8.5683 8.5683 8.6154 8.6154 11.4654 11.4654 11.6737 11.6737 12.9468 12.9468 13.0534 13.0534 k = 0.4206 0.4261 0.4665 ( 3592 PWs) bands (ev): -17.0927 -17.0927 -17.0921 -17.0921 -3.9374 -3.9374 -3.9256 -3.9256 -2.2557 -2.2557 -2.0586 -2.0586 -1.7792 -1.7792 -1.5896 -1.5896 7.1845 7.1845 7.2958 7.2958 7.3422 7.3422 7.3643 7.3643 7.7109 7.7109 7.7926 7.7926 8.3397 8.3397 8.3994 8.3994 8.4875 8.4875 8.5272 8.5272 8.5758 8.5758 8.6199 8.6199 11.3847 11.3847 11.6008 11.6008 12.9568 12.9568 13.0751 13.0751 k = 0.4127 0.4399 0.4665 ( 3584 PWs) bands (ev): -17.0927 -17.0927 -17.0920 -17.0920 -3.9379 -3.9379 -3.9252 -3.9252 -2.2625 -2.2625 -2.0479 -2.0479 -1.7915 -1.7915 -1.5849 -1.5849 7.1880 7.1880 7.3057 7.3057 7.3432 7.3432 7.3659 7.3659 7.7241 7.7241 7.8103 7.8103 8.3356 8.3356 8.3967 8.3967 8.4853 8.4853 8.5284 8.5284 8.5827 8.5827 8.6243 8.6243 11.3085 11.3085 11.5316 11.5316 12.9641 12.9641 13.0921 13.0921 k = 0.4048 0.4536 0.4665 ( 3578 PWs) bands (ev): -17.0926 -17.0926 -17.0919 -17.0919 -3.9383 -3.9383 -3.9248 -3.9248 -2.2687 -2.2687 -2.0372 -2.0372 -1.8036 -1.8036 -1.5807 -1.5807 7.1918 7.1918 7.3146 7.3146 7.3445 7.3445 7.3675 7.3675 7.7385 7.7385 7.8280 7.8280 8.3318 8.3318 8.3941 8.3941 8.4811 8.4811 8.5312 8.5312 8.5890 8.5890 8.6285 8.6285 11.2377 11.2377 11.4670 11.4670 12.9693 12.9693 13.1054 13.1054 k = 0.3968 0.4674 0.4665 ( 3590 PWs) bands (ev): -17.0926 -17.0926 -17.0918 -17.0918 -3.9388 -3.9388 -3.9245 -3.9245 -2.2743 -2.2743 -2.0267 -2.0267 -1.8156 -1.8156 -1.5770 -1.5770 7.1956 7.1956 7.3225 7.3225 7.3461 7.3461 7.3693 7.3693 7.7536 7.7536 7.8451 7.8452 8.3284 8.3284 8.3918 8.3918 8.4756 8.4756 8.5347 8.5347 8.5948 8.5948 8.6322 8.6322 11.1728 11.1728 11.4077 11.4077 12.9728 12.9728 13.1157 13.1157 k = 0.3889 0.4811 0.4665 ( 3592 PWs) bands (ev): -17.0925 -17.0925 -17.0918 -17.0918 -3.9392 -3.9392 -3.9243 -3.9243 -2.2793 -2.2793 -2.0164 -2.0164 -1.8272 -1.8272 -1.5738 -1.5738 7.1993 7.1993 7.3292 7.3292 7.3479 7.3479 7.3712 7.3712 7.7691 7.7691 7.8614 7.8614 8.3254 8.3254 8.3901 8.3901 8.4692 8.4692 8.5383 8.5383 8.5999 8.5999 8.6354 8.6354 11.1146 11.1146 11.3543 11.3543 12.9750 12.9750 13.1236 13.1236 k = 0.3810 0.4949 0.4665 ( 3578 PWs) bands (ev): -17.0925 -17.0925 -17.0917 -17.0917 -3.9396 -3.9396 -3.9241 -3.9241 -2.2837 -2.2837 -2.0065 -2.0065 -1.8385 -1.8385 -1.5711 -1.5711 7.2028 7.2028 7.3348 7.3348 7.3498 7.3498 7.3732 7.3732 7.7844 7.7844 7.8764 7.8764 8.3228 8.3228 8.3890 8.3890 8.4623 8.4623 8.5417 8.5417 8.6045 8.6045 8.6379 8.6379 11.0634 11.0634 11.3073 11.3073 12.9764 12.9764 13.1296 13.1296 k = 0.3730 0.5086 0.4665 ( 3586 PWs) bands (ev): -17.0924 -17.0924 -17.0916 -17.0916 -3.9399 -3.9399 -3.9239 -3.9239 -2.2875 -2.2875 -1.9971 -1.9971 -1.8490 -1.8490 -1.5688 -1.5688 7.2060 7.2060 7.3394 7.3394 7.3516 7.3516 7.3752 7.3752 7.7990 7.7990 7.8898 7.8898 8.3207 8.3207 8.3889 8.3889 8.4548 8.4548 8.5444 8.5444 8.6086 8.6086 8.6396 8.6396 11.0197 11.0197 11.2671 11.2671 12.9771 12.9771 13.1342 13.1342 k = 0.3651 0.5224 0.4665 ( 3574 PWs) bands (ev): -17.0924 -17.0924 -17.0915 -17.0915 -3.9402 -3.9402 -3.9238 -3.9238 -2.2906 -2.2906 -1.9884 -1.9884 -1.8587 -1.8587 -1.5670 -1.5670 7.2086 7.2086 7.3430 7.3430 7.3533 7.3533 7.3773 7.3773 7.8122 7.8122 7.9011 7.9011 8.3192 8.3192 8.3900 8.3900 8.4471 8.4471 8.5465 8.5465 8.6123 8.6123 8.6404 8.6404 10.9838 10.9838 11.2341 11.2341 12.9773 12.9773 13.1376 13.1376 k = 0.3571 0.5361 0.4665 ( 3574 PWs) bands (ev): -17.0923 -17.0923 -17.0915 -17.0915 -3.9405 -3.9405 -3.9238 -3.9238 -2.2930 -2.2930 -1.9808 -1.9808 -1.8672 -1.8672 -1.5656 -1.5656 7.2107 7.2107 7.3459 7.3459 7.3544 7.3544 7.3792 7.3792 7.8235 7.8235 7.9101 7.9101 8.3181 8.3181 8.3925 8.3925 8.4392 8.4392 8.5478 8.5478 8.6157 8.6157 8.6403 8.6403 10.9560 10.9560 11.2085 11.2085 12.9774 12.9774 13.1401 13.1401 k = 0.3492 0.5499 0.4665 ( 3582 PWs) bands (ev): -17.0923 -17.0923 -17.0915 -17.0915 -3.9407 -3.9407 -3.9237 -3.9237 -2.2948 -2.2948 -1.9747 -1.9747 -1.8739 -1.8739 -1.5646 -1.5646 7.2122 7.2122 7.3483 7.3483 7.3551 7.3551 7.3808 7.3808 7.8321 7.8321 7.9166 7.9166 8.3176 8.3176 8.3964 8.3964 8.4313 8.4313 8.5484 8.5484 8.6185 8.6185 8.6394 8.6394 10.9362 10.9362 11.1903 11.1903 12.9774 12.9774 13.1418 13.1418 k = 0.3413 0.5636 0.4665 ( 3578 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9408 -3.9408 -3.9237 -3.9237 -2.2958 -2.2958 -1.9707 -1.9707 -1.8782 -1.8782 -1.5640 -1.5640 7.2131 7.2131 7.3500 7.3500 7.3551 7.3551 7.3819 7.3819 7.8375 7.8375 7.9204 7.9204 8.3174 8.3174 8.4014 8.4014 8.4240 8.4240 8.5486 8.5486 8.6208 8.6208 8.6383 8.6383 10.9245 10.9245 11.1795 11.1795 12.9773 12.9773 13.1429 13.1429 k = 0.3333 0.5774 0.4665 ( 3582 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9408 -3.9408 -3.9237 -3.9237 -2.2962 -2.2962 -1.9693 -1.9693 -1.8797 -1.8797 -1.5638 -1.5638 7.2134 7.2134 7.3507 7.3507 7.3550 7.3550 7.3823 7.3823 7.8394 7.8394 7.9217 7.9217 8.3174 8.3174 8.4047 8.4047 8.4200 8.4200 8.5485 8.5485 8.6217 8.6217 8.6376 8.6376 10.9206 10.9206 11.1760 11.1760 12.9773 12.9773 13.1432 13.1432 k = 0.3333 0.5774 0.4665 ( 3582 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9408 -3.9408 -3.9237 -3.9237 -2.2962 -2.2962 -1.9693 -1.9693 -1.8797 -1.8797 -1.5638 -1.5638 7.2134 7.2134 7.3507 7.3507 7.3550 7.3550 7.3823 7.3823 7.8394 7.8394 7.9217 7.9217 8.3174 8.3174 8.4047 8.4047 8.4200 8.4200 8.5485 8.5485 8.6217 8.6217 8.6376 8.6376 10.9206 10.9206 11.1760 11.1760 12.9773 12.9773 13.1432 13.1432 k = 0.3254 0.5636 0.4665 ( 3578 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9408 -3.9408 -3.9237 -3.9237 -2.2958 -2.2958 -1.9706 -1.9706 -1.8783 -1.8782 -1.5640 -1.5640 7.2131 7.2131 7.3498 7.3498 7.3553 7.3553 7.3818 7.3818 7.8375 7.8375 7.9205 7.9205 8.3173 8.3173 8.4008 8.4008 8.4245 8.4245 8.5488 8.5488 8.6206 8.6206 8.6385 8.6385 10.9244 10.9244 11.1794 11.1794 12.9773 12.9773 13.1428 13.1428 k = 0.3175 0.5499 0.4665 ( 3574 PWs) bands (ev): -17.0923 -17.0923 -17.0915 -17.0915 -3.9406 -3.9406 -3.9237 -3.9237 -2.2948 -2.2948 -1.9743 -1.9743 -1.8742 -1.8742 -1.5645 -1.5645 7.2123 7.2123 7.3474 7.3474 7.3558 7.3558 7.3801 7.3801 7.8317 7.8317 7.9171 7.9171 8.3169 8.3169 8.3933 8.3933 8.4333 8.4333 8.5500 8.5500 8.6176 8.6176 8.6410 8.6410 10.9353 10.9353 11.1895 11.1895 12.9773 12.9773 13.1416 13.1416 k = 0.3095 0.5361 0.4665 ( 3586 PWs) bands (ev): -17.0924 -17.0924 -17.0915 -17.0915 -3.9404 -3.9404 -3.9237 -3.9237 -2.2930 -2.2930 -1.9795 -1.9795 -1.8683 -1.8683 -1.5655 -1.5655 7.2110 7.2110 7.3440 7.3440 7.3563 7.3563 7.3771 7.3771 7.8223 7.8223 7.9119 7.9119 8.3160 8.3160 8.3850 8.3850 8.4425 8.4425 8.5532 8.5532 8.6136 8.6136 8.6448 8.6448 10.9528 10.9528 11.2057 11.2057 12.9771 12.9771 13.1394 13.1394 k = 0.3016 0.5224 0.4665 ( 3582 PWs) bands (ev): -17.0924 -17.0924 -17.0916 -17.0916 -3.9400 -3.9400 -3.9236 -3.9236 -2.2906 -2.2906 -1.9858 -1.9858 -1.8612 -1.8612 -1.5668 -1.5668 7.2092 7.2092 7.3395 7.3395 7.3565 7.3565 7.3725 7.3725 7.8096 7.8096 7.9051 7.9051 8.3143 8.3143 8.3765 8.3765 8.4504 8.4504 8.5594 8.5594 8.6089 8.6089 8.6494 8.6494 10.9765 10.9765 11.2276 11.2276 12.9766 12.9766 13.1358 13.1358 k = 0.2937 0.5086 0.4665 ( 3578 PWs) bands (ev): -17.0925 -17.0925 -17.0917 -17.0917 -3.9395 -3.9395 -3.9234 -3.9234 -2.2876 -2.2876 -1.9925 -1.9925 -1.8532 -1.8532 -1.5684 -1.5684 7.2070 7.2070 7.3343 7.3343 7.3562 7.3562 7.3662 7.3662 7.7940 7.7940 7.8973 7.8973 8.3116 8.3116 8.3680 8.3680 8.4558 8.4558 8.5695 8.5695 8.6039 8.6039 8.6547 8.6547 11.0056 11.0056 11.2547 11.2547 12.9756 12.9756 13.1307 13.1307 k = 0.2857 0.4949 0.4665 ( 3586 PWs) bands (ev): -17.0926 -17.0926 -17.0918 -17.0918 -3.9389 -3.9389 -3.9232 -3.9232 -2.2839 -2.2839 -1.9995 -1.9995 -1.8448 -1.8448 -1.5704 -1.5704 7.2044 7.2044 7.3281 7.3281 7.3555 7.3555 7.3581 7.3581 7.7761 7.7761 7.8888 7.8888 8.3078 8.3078 8.3596 8.3596 8.4582 8.4582 8.5835 8.5835 8.5989 8.5989 8.6606 8.6606 11.0395 11.0395 11.2863 11.2863 12.9738 12.9738 13.1235 13.1235 k = 0.2778 0.4811 0.4665 ( 3586 PWs) bands (ev): -17.0927 -17.0927 -17.0919 -17.0919 -3.9381 -3.9381 -3.9229 -3.9229 -2.2796 -2.2796 -2.0065 -2.0065 -1.8362 -1.8362 -1.5728 -1.5728 7.2015 7.2015 7.3211 7.3211 7.3481 7.3481 7.3543 7.3543 7.7563 7.7563 7.8799 7.8799 8.3028 8.3028 8.3514 8.3514 8.4579 8.4579 8.5940 8.5940 8.6007 8.6007 8.6671 8.6671 11.0777 11.0777 11.3218 11.3218 12.9709 12.9709 13.1139 13.1139 k = 0.2698 0.4674 0.4665 ( 3572 PWs) bands (ev): -17.0928 -17.0928 -17.0920 -17.0920 -3.9371 -3.9371 -3.9225 -3.9225 -2.2747 -2.2747 -2.0132 -2.0132 -1.8276 -1.8276 -1.5755 -1.5755 7.1983 7.1983 7.3133 7.3133 7.3365 7.3365 7.3525 7.3525 7.7354 7.7354 7.8708 7.8708 8.2967 8.2967 8.3434 8.3434 8.4557 8.4557 8.5891 8.5891 8.6201 8.6201 8.6741 8.6741 11.1193 11.1193 11.3606 11.3606 12.9664 12.9664 13.1013 13.1013 k = 0.2619 0.4536 0.4665 ( 3572 PWs) bands (ev): -17.0929 -17.0929 -17.0922 -17.0922 -3.9360 -3.9360 -3.9219 -3.9219 -2.2692 -2.2692 -2.0197 -2.0197 -1.8191 -1.8191 -1.5786 -1.5786 7.1949 7.1949 7.3047 7.3047 7.3232 7.3232 7.3502 7.3502 7.7139 7.7139 7.8618 7.8618 8.2896 8.2896 8.3355 8.3355 8.4521 8.4521 8.5844 8.5844 8.6409 8.6409 8.6815 8.6815 11.1638 11.1638 11.4022 11.4022 12.9601 12.9601 13.0853 13.0853 k = 0.2540 0.4399 0.4665 ( 3568 PWs) bands (ev): -17.0931 -17.0931 -17.0924 -17.0924 -3.9347 -3.9347 -3.9212 -3.9212 -2.2631 -2.2631 -2.0258 -2.0258 -1.8107 -1.8107 -1.5820 -1.5820 7.1912 7.1912 7.2952 7.2952 7.3086 7.3086 7.3473 7.3473 7.6923 7.6923 7.8529 7.8529 8.2816 8.2816 8.3280 8.3280 8.4477 8.4477 8.5799 8.5799 8.6622 8.6622 8.6891 8.6891 11.2106 11.2106 11.4460 11.4460 12.9516 12.9516 13.0654 13.0654 k = 0.2460 0.4261 0.4665 ( 3572 PWs) bands (ev): -17.0933 -17.0933 -17.0926 -17.0926 -3.9333 -3.9333 -3.9204 -3.9204 -2.2566 -2.2566 -2.0314 -2.0314 -1.8027 -1.8027 -1.5858 -1.5858 7.1873 7.1873 7.2848 7.2848 7.2930 7.2930 7.3438 7.3438 7.6711 7.6711 7.8441 7.8441 8.2728 8.2728 8.3206 8.3206 8.4426 8.4426 8.5754 8.5754 8.6835 8.6835 8.6968 8.6968 11.2592 11.2592 11.4914 11.4914 12.9404 12.9404 13.0413 13.0413 k = 0.2381 0.4124 0.4665 ( 3584 PWs) bands (ev): -17.0935 -17.0935 -17.0928 -17.0928 -3.9316 -3.9316 -3.9195 -3.9194 -2.2495 -2.2495 -2.0366 -2.0366 -1.7950 -1.7950 -1.5900 -1.5900 7.1831 7.1831 7.2736 7.2736 7.2766 7.2766 7.3397 7.3397 7.6507 7.6507 7.8353 7.8353 8.2634 8.2634 8.3136 8.3136 8.4373 8.4373 8.5711 8.5711 8.7043 8.7043 8.7045 8.7045 11.3089 11.3089 11.5381 11.5381 12.9262 12.9262 13.0127 13.0127 k = 0.2302 0.3986 0.4665 ( 3580 PWs) bands (ev): -17.0937 -17.0937 -17.0931 -17.0931 -3.9298 -3.9298 -3.9183 -3.9183 -2.2419 -2.2419 -2.0413 -2.0413 -1.7877 -1.7877 -1.5945 -1.5945 7.1786 7.1786 7.2600 7.2600 7.2616 7.2616 7.3350 7.3350 7.6314 7.6314 7.8265 7.8265 8.2537 8.2537 8.3069 8.3069 8.4317 8.4317 8.5669 8.5669 8.7120 8.7120 8.7243 8.7243 11.3593 11.3593 11.5854 11.5854 12.9089 12.9089 12.9797 12.9797 k = 0.2222 0.3849 0.4665 ( 3572 PWs) bands (ev): -17.0939 -17.0939 -17.0934 -17.0934 -3.9278 -3.9278 -3.9170 -3.9170 -2.2339 -2.2339 -2.0455 -2.0455 -1.7809 -1.7809 -1.5994 -1.5994 7.1737 7.1737 7.2437 7.2437 7.2488 7.2488 7.3299 7.3299 7.6136 7.6136 7.8176 7.8176 8.2437 8.2437 8.3005 8.3005 8.4262 8.4262 8.5626 8.5626 8.7191 8.7191 8.7430 8.7430 11.4099 11.4099 11.6330 11.6330 12.8883 12.8883 12.9423 12.9423 k = 0.2143 0.3712 0.4665 ( 3576 PWs) bands (ev): -17.0942 -17.0942 -17.0936 -17.0936 -3.9256 -3.9256 -3.9156 -3.9156 -2.2255 -2.2255 -2.0490 -2.0490 -1.7747 -1.7747 -1.6047 -1.6047 7.1682 7.1682 7.2281 7.2281 7.2355 7.2355 7.3243 7.3243 7.5972 7.5972 7.8082 7.8082 8.2339 8.2339 8.2943 8.2943 8.4207 8.4207 8.5584 8.5584 8.7258 8.7258 8.7603 8.7603 11.4604 11.4604 11.6804 11.6804 12.8644 12.8644 12.9009 12.9009 k = 0.2063 0.3574 0.4665 ( 3580 PWs) bands (ev): -17.0944 -17.0944 -17.0940 -17.0940 -3.9233 -3.9233 -3.9139 -3.9139 -2.2167 -2.2167 -2.0521 -2.0521 -1.7689 -1.7689 -1.6104 -1.6104 7.1617 7.1617 7.2139 7.2139 7.2216 7.2216 7.3184 7.3184 7.5825 7.5825 7.7984 7.7984 8.2243 8.2243 8.2885 8.2885 8.4153 8.4153 8.5542 8.5542 8.7319 8.7319 8.7759 8.7759 11.5104 11.5104 11.7273 11.7273 12.8374 12.8374 12.8560 12.8560 k = 0.1984 0.3437 0.4665 ( 3580 PWs) bands (ev): -17.0947 -17.0947 -17.0943 -17.0943 -3.9208 -3.9208 -3.9121 -3.9121 -2.2074 -2.2074 -2.0545 -2.0545 -1.7638 -1.7638 -1.6165 -1.6165 7.1540 7.1540 7.2019 7.2019 7.2074 7.2074 7.3122 7.3122 7.5694 7.5694 7.7880 7.7880 8.2152 8.2152 8.2829 8.2829 8.4102 8.4102 8.5499 8.5499 8.7372 8.7372 8.7896 8.7896 11.5595 11.5595 11.7734 11.7734 12.8076 12.8076 12.8082 12.8082 k = 0.1905 0.3299 0.4665 ( 3576 PWs) bands (ev): -17.0950 -17.0950 -17.0946 -17.0946 -3.9181 -3.9181 -3.9102 -3.9102 -2.1979 -2.1979 -2.0563 -2.0563 -1.7594 -1.7594 -1.6230 -1.6230 7.1450 7.1450 7.1923 7.1923 7.1931 7.1931 7.3059 7.3059 7.5577 7.5577 7.7768 7.7768 8.2067 8.2067 8.2777 8.2777 8.4054 8.4054 8.5454 8.5454 8.7417 8.7417 8.8012 8.8012 11.6074 11.6074 11.8184 11.8184 12.7584 12.7584 12.7754 12.7754 k = 0.1825 0.3162 0.4665 ( 3582 PWs) bands (ev): -17.0953 -17.0953 -17.0949 -17.0949 -3.9153 -3.9153 -3.9081 -3.9081 -2.1880 -2.1880 -2.0575 -2.0575 -1.7556 -1.7556 -1.6299 -1.6299 7.1349 7.1349 7.1789 7.1789 7.1850 7.1850 7.2996 7.2996 7.5474 7.5474 7.7647 7.7647 8.1990 8.1990 8.2727 8.2727 8.4010 8.4010 8.5409 8.5409 8.7452 8.7452 8.8106 8.8106 11.6539 11.6539 11.8619 11.8619 12.7073 12.7073 12.7412 12.7412 k = 0.1746 0.3024 0.4665 ( 3580 PWs) bands (ev): -17.0956 -17.0956 -17.0953 -17.0953 -3.9123 -3.9123 -3.9058 -3.9058 -2.1778 -2.1778 -2.0581 -2.0581 -1.7525 -1.7525 -1.6372 -1.6372 7.1245 7.1245 7.1651 7.1651 7.1797 7.1797 7.2934 7.2934 7.5382 7.5382 7.7516 7.7516 8.1923 8.1923 8.2680 8.2680 8.3970 8.3970 8.5361 8.5361 8.7475 8.7475 8.8177 8.8177 11.6987 11.6987 11.9037 11.9037 12.6557 12.6557 12.7057 12.7057 k = 0.1667 0.2887 0.4665 ( 3578 PWs) bands (ev): -17.0959 -17.0959 -17.0956 -17.0956 -3.9093 -3.9093 -3.9034 -3.9034 -2.1673 -2.1673 -2.0581 -2.0581 -1.7502 -1.7502 -1.6448 -1.6448 7.1143 7.1143 7.1518 7.1518 7.1758 7.1758 7.2873 7.2873 7.5301 7.5301 7.7375 7.7375 8.1866 8.1866 8.2636 8.2636 8.3934 8.3934 8.5312 8.5312 8.7488 8.7488 8.8223 8.8223 11.7416 11.7416 11.9435 11.9435 12.6045 12.6045 12.6695 12.6695 k = 0.1587 0.2749 0.4665 ( 3578 PWs) bands (ev): -17.0962 -17.0962 -17.0960 -17.0960 -3.9061 -3.9061 -3.9009 -3.9009 -2.1566 -2.1566 -2.0574 -2.0574 -1.7486 -1.7486 -1.6529 -1.6529 7.1050 7.1050 7.1392 7.1392 7.1731 7.1731 7.2814 7.2814 7.5227 7.5227 7.7224 7.7224 8.1821 8.1821 8.2594 8.2594 8.3904 8.3904 8.5261 8.5261 8.7487 8.7487 8.8245 8.8245 11.7825 11.7825 11.9812 11.9812 12.5544 12.5544 12.6331 12.6331 k = 0.1508 0.2612 0.4665 ( 3586 PWs) bands (ev): -17.0966 -17.0966 -17.0963 -17.0963 -3.9029 -3.9029 -3.8983 -3.8983 -2.1456 -2.1456 -2.0562 -2.0562 -1.7477 -1.7477 -1.6614 -1.6614 7.0966 7.0966 7.1276 7.1276 7.1713 7.1713 7.2759 7.2759 7.5160 7.5160 7.7064 7.7064 8.1788 8.1788 8.2556 8.2556 8.3880 8.3880 8.5207 8.5207 8.7474 8.7474 8.8242 8.8242 11.8211 11.8211 12.0165 12.0165 12.5062 12.5062 12.5972 12.5972 k = 0.1429 0.2474 0.4665 ( 3590 PWs) bands (ev): -17.0969 -17.0969 -17.0967 -17.0967 -3.8997 -3.8997 -3.8956 -3.8956 -2.1345 -2.1345 -2.0543 -2.0543 -1.7476 -1.7476 -1.6702 -1.6702 7.0895 7.0895 7.1170 7.1170 7.1704 7.1704 7.2707 7.2707 7.5098 7.5098 7.6893 7.6893 8.1767 8.1767 8.2520 8.2520 8.3862 8.3862 8.5150 8.5150 8.7447 8.7447 8.8213 8.8213 11.8574 11.8574 12.0492 12.0492 12.4604 12.4604 12.5622 12.5622 k = 0.1349 0.2337 0.4665 ( 3590 PWs) bands (ev): -17.0972 -17.0972 -17.0971 -17.0971 -3.8964 -3.8964 -3.8929 -3.8929 -2.1231 -2.1231 -2.0518 -2.0518 -1.7483 -1.7483 -1.6793 -1.6793 7.0836 7.0836 7.1075 7.1075 7.1704 7.1704 7.2660 7.2660 7.5038 7.5038 7.6714 7.6714 8.1758 8.1758 8.2487 8.2487 8.3851 8.3851 8.5091 8.5091 8.7408 8.7408 8.8160 8.8160 11.8914 11.8914 12.0791 12.0791 12.4177 12.4177 12.5288 12.5288 k = 0.1270 0.2199 0.4665 ( 3590 PWs) bands (ev): -17.0976 -17.0976 -17.0974 -17.0974 -3.8931 -3.8931 -3.8901 -3.8901 -2.1116 -2.1116 -2.0487 -2.0487 -1.7497 -1.7497 -1.6888 -1.6888 7.0789 7.0789 7.0992 7.0992 7.1713 7.1713 7.2618 7.2618 7.4980 7.4980 7.6527 7.6527 8.1761 8.1761 8.2458 8.2458 8.3846 8.3846 8.5030 8.5030 8.7355 8.7355 8.8083 8.8083 11.9228 11.9228 12.1060 12.1060 12.3788 12.3788 12.4971 12.4971 k = 0.1190 0.2062 0.4665 ( 3590 PWs) bands (ev): -17.0979 -17.0979 -17.0978 -17.0978 -3.8899 -3.8899 -3.8873 -3.8873 -2.1000 -2.1000 -2.0450 -2.0450 -1.7519 -1.7519 -1.6986 -1.6986 7.0753 7.0753 7.0922 7.0922 7.1733 7.1733 7.2582 7.2582 7.4922 7.4922 7.6333 7.6333 8.1776 8.1776 8.2432 8.2432 8.3848 8.3848 8.4966 8.4966 8.7289 8.7289 8.7984 8.7984 11.9518 11.9518 12.1294 12.1294 12.3442 12.3442 12.4677 12.4677 k = 0.1111 0.1925 0.4665 ( 3590 PWs) bands (ev): -17.0982 -17.0982 -17.0981 -17.0981 -3.8867 -3.8867 -3.8846 -3.8846 -2.0883 -2.0883 -2.0408 -2.0408 -1.7547 -1.7547 -1.7086 -1.7086 7.0729 7.0729 7.0863 7.0863 7.1762 7.1762 7.2553 7.2553 7.4862 7.4862 7.6133 7.6133 8.1803 8.1803 8.2411 8.2411 8.3858 8.3858 8.4900 8.4900 8.7211 8.7211 8.7864 8.7864 11.9784 11.9784 12.1487 12.1487 12.3149 12.3149 12.4407 12.4407 k = 0.1032 0.1787 0.4665 ( 3586 PWs) bands (ev): -17.0985 -17.0985 -17.0984 -17.0984 -3.8835 -3.8835 -3.8818 -3.8818 -2.0766 -2.0766 -2.0360 -2.0360 -1.7583 -1.7583 -1.7189 -1.7189 7.0713 7.0713 7.0816 7.0816 7.1804 7.1804 7.2531 7.2531 7.4799 7.4799 7.5928 7.5928 8.1840 8.1840 8.2394 8.2394 8.3873 8.3873 8.4833 8.4833 8.7122 8.7122 8.7725 8.7725 12.0025 12.0025 12.1627 12.1627 12.2922 12.2922 12.4163 12.4163 k = 0.0952 0.1650 0.4665 ( 3594 PWs) bands (ev): -17.0988 -17.0988 -17.0987 -17.0987 -3.8805 -3.8805 -3.8792 -3.8792 -2.0649 -2.0649 -2.0307 -2.0307 -1.7625 -1.7625 -1.7293 -1.7293 7.0704 7.0704 7.0780 7.0780 7.1858 7.1858 7.2518 7.2518 7.4732 7.4732 7.5719 7.5719 8.1887 8.1887 8.2382 8.2382 8.3896 8.3896 8.4764 8.4764 8.7024 8.7024 8.7570 8.7570 12.0243 12.0243 12.1698 12.1698 12.2779 12.2779 12.3946 12.3946 k = 0.0873 0.1512 0.4665 ( 3586 PWs) bands (ev): -17.0991 -17.0991 -17.0990 -17.0990 -3.8777 -3.8777 -3.8766 -3.8766 -2.0532 -2.0532 -2.0250 -2.0250 -1.7672 -1.7672 -1.7398 -1.7398 7.0701 7.0701 7.0755 7.0755 7.1925 7.1925 7.2514 7.2514 7.4659 7.4659 7.5508 7.5508 8.1942 8.1942 8.2375 8.2375 8.3924 8.3924 8.4694 8.4694 8.6917 8.6917 8.7401 8.7401 12.0438 12.0438 12.1692 12.1692 12.2727 12.2727 12.3757 12.3757 k = 0.0794 0.1375 0.4665 ( 3582 PWs) bands (ev): -17.0993 -17.0993 -17.0993 -17.0993 -3.8749 -3.8749 -3.8741 -3.8741 -2.0417 -2.0417 -2.0189 -2.0189 -1.7725 -1.7725 -1.7503 -1.7503 7.0703 7.0703 7.0738 7.0738 7.2005 7.2005 7.2521 7.2521 7.4581 7.4581 7.5295 7.5295 8.2005 8.2005 8.2374 8.2374 8.3958 8.3958 8.4625 8.4625 8.6803 8.6803 8.7223 8.7223 12.0610 12.0610 12.1631 12.1631 12.2745 12.2745 12.3596 12.3596 k = 0.0714 0.1237 0.4665 ( 3582 PWs) bands (ev): -17.0996 -17.0996 -17.0995 -17.0995 -3.8724 -3.8724 -3.8718 -3.8718 -2.0304 -2.0304 -2.0124 -2.0124 -1.7783 -1.7783 -1.7607 -1.7607 7.0707 7.0707 7.0728 7.0728 7.2098 7.2098 7.2540 7.2540 7.4494 7.4494 7.5082 7.5082 8.2074 8.2074 8.2378 8.2378 8.3997 8.3997 8.4558 8.4558 8.6685 8.6685 8.7037 8.7037 12.0760 12.0760 12.1547 12.1547 12.2800 12.2800 12.3462 12.3462 k = 0.0635 0.1100 0.4665 ( 3574 PWs) bands (ev): -17.0998 -17.0998 -17.0998 -17.0998 -3.8701 -3.8701 -3.8696 -3.8696 -2.0194 -2.0194 -2.0057 -2.0057 -1.7844 -1.7843 -1.7710 -1.7710 7.0713 7.0713 7.0725 7.0725 7.2204 7.2204 7.2571 7.2571 7.4400 7.4400 7.4870 7.4870 8.2147 8.2147 8.2388 8.2388 8.4039 8.4039 8.4493 8.4493 8.6565 8.6565 8.6849 8.6849 12.0888 12.0888 12.1464 12.1464 12.2867 12.2867 12.3354 12.3354 k = 0.0556 0.0962 0.4665 ( 3574 PWs) bands (ev): -17.1000 -17.1000 -17.1000 -17.1000 -3.8680 -3.8680 -3.8677 -3.8677 -2.0089 -2.0089 -1.9989 -1.9989 -1.7907 -1.7906 -1.7809 -1.7809 7.0720 7.0720 7.0726 7.0726 7.2322 7.2322 7.2616 7.2616 7.4297 7.4297 7.4661 7.4661 8.2221 8.2221 8.2403 8.2403 8.4083 8.4083 8.4434 8.4434 8.6444 8.6444 8.6664 8.6664 12.0995 12.0995 12.1392 12.1392 12.2934 12.2934 12.3271 12.3271 k = 0.0476 0.0825 0.4665 ( 3574 PWs) bands (ev): -17.1002 -17.1002 -17.1002 -17.1002 -3.8661 -3.8661 -3.8659 -3.8659 -1.9990 -1.9990 -1.9921 -1.9921 -1.7970 -1.7970 -1.7903 -1.7903 7.0727 7.0727 7.0729 7.0729 7.2451 7.2451 7.2675 7.2675 7.4186 7.4186 7.4454 7.4454 8.2294 8.2294 8.2422 8.2422 8.4128 8.4128 8.4381 8.4381 8.6326 8.6326 8.6485 8.6485 12.1080 12.1080 12.1336 12.1336 12.2994 12.2994 12.3211 12.3211 k = 0.0397 0.0687 0.4665 ( 3578 PWs) bands (ev): -17.1003 -17.1003 -17.1003 -17.1003 -3.8645 -3.8645 -3.8644 -3.8644 -1.9899 -1.9899 -1.9856 -1.9856 -1.8033 -1.8033 -1.7990 -1.7990 7.0734 7.0734 7.0735 7.0735 7.2588 7.2588 7.2749 7.2749 7.4066 7.4066 7.4253 7.4253 8.2363 8.2363 8.2445 8.2445 8.4170 8.4170 8.4338 8.4338 8.6215 8.6215 8.6320 8.6320 12.1145 12.1145 12.1296 12.1296 12.3044 12.3044 12.3172 12.3172 k = 0.0317 0.0550 0.4665 ( 3578 PWs) bands (ev): -17.1004 -17.1004 -17.1004 -17.1004 -3.8632 -3.8632 -3.8631 -3.8631 -1.9818 -1.9818 -1.9794 -1.9794 -1.8091 -1.8091 -1.8068 -1.8068 7.0740 7.0740 7.0740 7.0740 7.2733 7.2733 7.2839 7.2839 7.3939 7.3939 7.4058 7.4058 8.2424 8.2424 8.2470 8.2470 8.4208 8.4208 8.4305 8.4305 8.6112 8.6112 8.6173 8.6173 12.1191 12.1191 12.1269 12.1269 12.3083 12.3083 12.3150 12.3150 k = 0.0238 0.0412 0.4665 ( 3582 PWs) bands (ev): -17.1005 -17.1005 -17.1005 -17.1005 -3.8622 -3.8622 -3.8621 -3.8621 -1.9751 -1.9751 -1.9741 -1.9741 -1.8143 -1.8143 -1.8132 -1.8132 7.0745 7.0745 7.0745 7.0745 7.2882 7.2882 7.2943 7.2943 7.3804 7.3804 7.3870 7.3870 8.2473 8.2473 8.2494 8.2494 8.4239 8.4239 8.4284 8.4284 8.6024 8.6024 8.6052 8.6052 12.1221 12.1221 12.1255 12.1255 12.3112 12.3112 12.3141 12.3141 k = 0.0159 0.0275 0.4665 ( 3584 PWs) bands (ev): -17.1006 -17.1006 -17.1006 -17.1006 -3.8614 -3.8614 -3.8614 -3.8614 -1.9701 -1.9701 -1.9698 -1.9698 -1.8184 -1.8184 -1.8181 -1.8181 7.0749 7.0749 7.0749 7.0749 7.3033 7.3033 7.3060 7.3060 7.3664 7.3664 7.3693 7.3693 8.2508 8.2508 8.2515 8.2515 8.4259 8.4259 8.4274 8.4274 8.5954 8.5954 8.5963 8.5963 12.1238 12.1238 12.1248 12.1248 12.3131 12.3131 12.3140 12.3140 k = 0.0079 0.0137 0.4665 ( 3592 PWs) bands (ev): -17.1007 -17.1007 -17.1007 -17.1007 -3.8610 -3.8610 -3.8610 -3.8610 -1.9670 -1.9670 -1.9670 -1.9670 -1.8212 -1.8212 -1.8211 -1.8211 7.0751 7.0751 7.0751 7.0751 7.3179 7.3179 7.3185 7.3185 7.3524 7.3524 7.3531 7.3531 8.2529 8.2529 8.2530 8.2530 8.4270 8.4270 8.4272 8.4272 8.5908 8.5908 8.5909 8.5909 12.1246 12.1246 12.1247 12.1247 12.3141 12.3141 12.3142 12.3142 k = 0.0000 0.0000 0.4665 ( 3608 PWs) bands (ev): -17.1007 -17.1007 -17.1007 -17.1007 -3.8608 -3.8608 -3.8608 -3.8608 -1.9660 -1.9660 -1.9660 -1.9660 -1.8221 -1.8221 -1.8221 -1.8221 7.0752 7.0752 7.0752 7.0752 7.3274 7.3274 7.3274 7.3274 7.3431 7.3431 7.3431 7.3431 8.2536 8.2536 8.2536 8.2536 8.4272 8.4272 8.4272 8.4272 8.5891 8.5891 8.5891 8.5891 12.1248 12.1248 12.1248 12.1248 12.3143 12.3143 12.3143 12.3143 k = 0.5000 0.2887 0.4665 ( 3592 PWs) bands (ev): -17.0928 -17.0928 -17.0928 -17.0928 -3.9314 -3.9314 -3.9314 -3.9314 -2.1664 -2.1664 -2.1664 -2.1664 -1.6644 -1.6644 -1.6644 -1.6644 7.1939 7.1939 7.1939 7.1939 7.3484 7.3484 7.3484 7.3484 7.6685 7.6685 7.6685 7.6685 8.3893 8.3893 8.3893 8.3893 8.4976 8.4976 8.4976 8.4976 8.5716 8.5716 8.5716 8.5716 12.1640 12.1640 12.1640 12.1640 12.7305 12.7305 12.7305 12.7305 k = 0.5000 0.2887 0.4504 ( 3598 PWs) bands (ev): -17.0943 -17.0943 -17.0914 -17.0914 -3.9338 -3.9338 -3.9288 -3.9288 -2.1739 -2.1739 -2.1583 -2.1583 -1.6740 -1.6740 -1.6556 -1.6556 7.1388 7.1388 7.2292 7.2292 7.3287 7.3287 7.3631 7.3631 7.6234 7.6234 7.7291 7.7291 8.3639 8.3639 8.4239 8.4239 8.4697 8.4697 8.5114 8.5114 8.5470 8.5470 8.6174 8.6174 12.0750 12.0750 12.2502 12.2502 12.6681 12.6681 12.7938 12.7938 k = 0.5000 0.2887 0.4343 ( 3606 PWs) bands (ev): -17.0957 -17.0957 -17.0900 -17.0900 -3.9360 -3.9360 -3.9260 -3.9260 -2.1807 -2.1807 -2.1497 -2.1497 -1.6842 -1.6842 -1.6476 -1.6476 7.0656 7.0656 7.2410 7.2410 7.3106 7.3106 7.3723 7.3723 7.5980 7.5980 7.7958 7.7958 8.3469 8.3469 8.4419 8.4419 8.4614 8.4614 8.4945 8.4945 8.5684 8.5684 8.6700 8.6700 11.9844 11.9844 12.3316 12.3316 12.6086 12.6086 12.8569 12.8569 k = 0.5000 0.2887 0.4183 ( 3614 PWs) bands (ev): -17.0971 -17.0971 -17.0886 -17.0886 -3.9379 -3.9379 -3.9231 -3.9231 -2.1870 -2.1870 -2.1405 -2.1405 -1.6951 -1.6951 -1.6404 -1.6404 6.9780 6.9780 7.2254 7.2254 7.3033 7.3033 7.3768 7.3768 7.5901 7.5901 7.8591 7.8591 8.3340 8.3340 8.4217 8.4217 8.4522 8.4522 8.5281 8.5281 8.6047 8.6047 8.7274 8.7274 11.8928 11.8928 12.3998 12.3998 12.5601 12.5601 12.9192 12.9192 k = 0.5000 0.2887 0.4022 ( 3610 PWs) bands (ev): -17.0986 -17.0986 -17.0872 -17.0872 -3.9396 -3.9396 -3.9200 -3.9200 -2.1925 -2.1925 -2.1309 -2.1309 -1.7065 -1.7065 -1.6340 -1.6340 6.8808 6.8808 7.1936 7.1936 7.3011 7.3011 7.3774 7.3774 7.5946 7.5946 7.9115 7.9115 8.3171 8.3171 8.4180 8.4180 8.4304 8.4304 8.5757 8.5757 8.6595 8.6595 8.7893 8.7893 11.8007 11.8007 12.4195 12.4195 12.5579 12.5579 12.9800 12.9800 k = 0.5000 0.2887 0.3861 ( 3612 PWs) bands (ev): -17.1000 -17.1000 -17.0859 -17.0859 -3.9410 -3.9410 -3.9168 -3.9168 -2.1974 -2.1974 -2.1209 -2.1209 -1.7186 -1.7186 -1.6285 -1.6285 6.7780 6.7780 7.1563 7.1563 7.2971 7.2971 7.3749 7.3749 7.6068 7.6068 7.9501 7.9501 8.2938 8.2938 8.4029 8.4029 8.4420 8.4420 8.6130 8.6130 8.7386 8.7386 8.8567 8.8567 11.7089 11.7089 12.3802 12.3802 12.6124 12.6124 13.0386 13.0386 k = 0.5000 0.2887 0.3700 ( 3608 PWs) bands (ev): -17.1014 -17.1014 -17.0845 -17.0845 -3.9421 -3.9421 -3.9135 -3.9135 -2.2015 -2.2015 -2.1105 -2.1105 -1.7312 -1.7312 -1.6238 -1.6238 6.6730 6.6730 7.1170 7.1170 7.2901 7.2901 7.3696 7.3696 7.6231 7.6231 7.9761 7.9761 8.2686 8.2686 8.3813 8.3813 8.4762 8.4762 8.6437 8.6437 8.8315 8.8315 8.9337 8.9337 11.6177 11.6177 12.3250 12.3250 12.6800 12.6800 13.0942 13.0942 k = 0.5000 0.2887 0.3539 ( 3586 PWs) bands (ev): -17.1028 -17.1028 -17.0832 -17.0832 -3.9430 -3.9430 -3.9101 -3.9101 -2.2048 -2.2048 -2.0998 -2.0998 -1.7442 -1.7442 -1.6200 -1.6200 6.5677 6.5677 7.0771 7.0771 7.2806 7.2806 7.3622 7.3622 7.6415 7.6415 7.9928 7.9928 8.2446 8.2446 8.3606 8.3606 8.5199 8.5199 8.6716 8.6716 8.9224 8.9224 9.0289 9.0289 11.5278 11.5278 12.2669 12.2669 12.7468 12.7468 13.1145 13.1145 k = 0.5000 0.2887 0.3378 ( 3586 PWs) bands (ev): -17.1041 -17.1041 -17.0820 -17.0820 -3.9436 -3.9436 -3.9067 -3.9067 -2.2074 -2.2074 -2.0887 -2.0887 -1.7577 -1.7577 -1.6171 -1.6171 6.4637 6.4637 7.0371 7.0371 7.2687 7.2687 7.3530 7.3530 7.6607 7.6607 8.0034 8.0034 8.2230 8.2230 8.3410 8.3410 8.5692 8.5692 8.6981 8.6981 9.0026 9.0026 9.1463 9.1463 11.4397 11.4397 12.2087 12.2087 12.8076 12.8076 13.0555 13.0555 k = 0.5000 0.2887 0.3217 ( 3580 PWs) bands (ev): -17.1054 -17.1054 -17.0808 -17.0808 -3.9440 -3.9440 -3.9033 -3.9033 -2.2091 -2.2091 -2.0774 -2.0774 -1.7714 -1.7714 -1.6151 -1.6151 6.3619 6.3619 6.9975 6.9975 7.2550 7.2550 7.3424 7.3424 7.6801 7.6801 8.0106 8.0106 8.2044 8.2044 8.3226 8.3226 8.6219 8.6219 8.7236 8.7236 9.0757 9.0757 9.2787 9.2787 11.3543 11.3543 12.1515 12.1515 12.8515 12.8515 13.0117 13.0117 k = 0.5000 0.2887 0.3056 ( 3584 PWs) bands (ev): -17.1067 -17.1067 -17.0796 -17.0796 -3.9442 -3.9442 -3.8999 -3.8999 -2.2101 -2.2101 -2.0659 -2.0659 -1.7855 -1.7855 -1.6140 -1.6140 6.2631 6.2631 6.9586 6.9586 7.2397 7.2397 7.3309 7.3309 7.6991 7.6991 8.0159 8.0159 8.1888 8.1888 8.3053 8.3053 8.6768 8.6768 8.7485 8.7485 9.1455 9.1455 9.4189 9.4189 11.2725 11.2725 12.0957 12.0957 12.8527 12.8527 13.0094 13.0094 k = 0.5000 0.2887 0.2896 ( 3584 PWs) bands (ev): -17.1080 -17.1080 -17.0784 -17.0784 -3.9441 -3.9441 -3.8965 -3.8965 -2.2102 -2.2102 -2.0543 -2.0543 -1.7998 -1.7998 -1.6138 -1.6138 6.1678 6.1678 6.9205 6.9205 7.2230 7.2230 7.3187 7.3187 7.7176 7.7176 8.0205 8.0205 8.1761 8.1761 8.2891 8.2891 8.7328 8.7328 8.7730 8.7730 9.2136 9.2136 9.5624 9.5624 11.1954 11.1954 12.0417 12.0417 12.8137 12.8137 13.0460 13.0460 k = 0.5000 0.2887 0.2735 ( 3588 PWs) bands (ev): -17.1092 -17.1092 -17.0773 -17.0773 -3.9437 -3.9437 -3.8932 -3.8932 -2.2095 -2.2095 -2.0427 -2.0427 -1.8142 -1.8142 -1.6144 -1.6144 6.0764 6.0764 6.8836 6.8836 7.2052 7.2052 7.3062 7.3062 7.7354 7.7354 8.0248 8.0248 8.1660 8.1660 8.2741 8.2741 8.7857 8.7857 8.8009 8.8009 9.2805 9.2805 9.7057 9.7057 11.1248 11.1248 11.9898 11.9898 12.7625 12.7625 13.0928 13.0928 k = 0.5000 0.2887 0.2574 ( 3584 PWs) bands (ev): -17.1104 -17.1104 -17.0763 -17.0763 -3.9432 -3.9432 -3.8901 -3.8901 -2.2080 -2.2080 -2.0311 -2.0311 -1.8286 -1.8286 -1.6158 -1.6158 5.9891 5.9891 6.8479 6.8479 7.1864 7.1864 7.2937 7.2937 7.7524 7.7524 8.0293 8.0293 8.1583 8.1583 8.2603 8.2603 8.8152 8.8152 8.8518 8.8518 9.3459 9.3459 9.8448 9.8448 11.0631 11.0631 11.9403 11.9403 12.7094 12.7094 13.1387 13.1387 k = 0.5000 0.2887 0.2413 ( 3586 PWs) bands (ev): -17.1115 -17.1115 -17.0753 -17.0753 -3.9425 -3.9425 -3.8870 -3.8870 -2.2056 -2.2056 -2.0196 -2.0196 -1.8430 -1.8430 -1.6181 -1.6181 5.9064 5.9064 6.8137 6.8137 7.1671 7.1671 7.2814 7.2814 7.7686 7.7686 8.0341 8.0341 8.1527 8.1527 8.2477 8.2477 8.8374 8.8374 8.9095 8.9095 9.4098 9.4098 9.9750 9.9750 11.0144 11.0144 11.8935 11.8935 12.6574 12.6574 13.1781 13.1781 k = 0.5000 0.2887 0.2252 ( 3596 PWs) bands (ev): -17.1126 -17.1126 -17.0744 -17.0744 -3.9417 -3.9417 -3.8841 -3.8841 -2.2024 -2.2024 -2.0085 -2.0085 -1.8570 -1.8570 -1.6212 -1.6212 5.8282 5.8282 6.7811 6.7811 7.1476 7.1476 7.2694 7.2694 7.7839 7.7839 8.0393 8.0393 8.1488 8.1488 8.2362 8.2362 8.8580 8.8580 8.9677 8.9677 9.4716 9.4716 10.0893 10.0893 10.9847 10.9847 11.8498 11.8498 12.6075 12.6075 13.2048 13.2048 k = 0.5000 0.2887 0.2091 ( 3590 PWs) bands (ev): -17.1136 -17.1136 -17.0735 -17.0735 -3.9407 -3.9407 -3.8813 -3.8813 -2.1984 -2.1984 -1.9980 -1.9980 -1.8705 -1.8705 -1.6249 -1.6249 5.7549 5.7549 6.7503 6.7503 7.1281 7.1281 7.2579 7.2579 7.7984 7.7984 8.0450 8.0450 8.1463 8.1463 8.2259 8.2259 8.8774 8.8774 9.0256 9.0256 9.5309 9.5309 10.1789 10.1789 10.9818 10.9818 11.8097 11.8097 12.5602 12.5602 13.2125 13.2125 k = 0.5000 0.2887 0.1930 ( 3586 PWs) bands (ev): -17.1146 -17.1146 -17.0726 -17.0726 -3.9397 -3.9397 -3.8788 -3.8788 -2.1936 -2.1936 -1.9887 -1.9887 -1.8830 -1.8830 -1.6293 -1.6293 5.6866 5.6866 6.7213 6.7213 7.1089 7.1089 7.2469 7.2469 7.8119 7.8119 8.0510 8.0510 8.1448 8.1448 8.2168 8.2168 8.8957 8.8957 9.0830 9.0830 9.5871 9.5871 10.2363 10.2363 11.0125 11.0125 11.7741 11.7741 12.5159 12.5159 13.2029 13.2029 k = 0.5000 0.2887 0.1770 ( 3594 PWs) bands (ev): -17.1155 -17.1155 -17.0719 -17.0719 -3.9385 -3.9385 -3.8764 -3.8764 -2.1880 -2.1880 -1.9813 -1.9813 -1.8937 -1.8937 -1.6343 -1.6343 5.6234 5.6234 6.6942 6.6942 7.0904 7.0904 7.2366 7.2366 7.8245 7.8245 8.0574 8.0574 8.1442 8.1442 8.2088 8.2088 8.9128 8.9128 9.1396 9.1396 9.6394 9.6394 10.2605 10.2605 11.0758 11.0758 11.7441 11.7441 12.4747 12.4747 13.1824 13.1824 k = 0.5000 0.2887 0.1609 ( 3590 PWs) bands (ev): -17.1163 -17.1163 -17.0712 -17.0712 -3.9373 -3.9373 -3.8742 -3.8742 -2.1816 -2.1816 -1.9772 -1.9772 -1.9012 -1.9012 -1.6398 -1.6398 5.5654 5.5654 6.6692 6.6692 7.0728 7.0728 7.2269 7.2269 7.8362 7.8362 8.0640 8.0640 8.1441 8.1441 8.2020 8.2020 8.9287 8.9287 9.1951 9.1951 9.6869 9.6869 10.2593 10.2593 11.1618 11.1618 11.7220 11.7220 12.4368 12.4368 13.1562 13.1562 k = 0.5000 0.2887 0.1448 ( 3588 PWs) bands (ev): -17.1171 -17.1171 -17.0705 -17.0705 -3.9361 -3.9361 -3.8722 -3.8722 -2.1745 -2.1745 -1.9777 -1.9777 -1.9042 -1.9042 -1.6457 -1.6457 5.5127 5.5127 6.6464 6.6464 7.0562 7.0562 7.2180 7.2180 7.8467 7.8467 8.0707 8.0707 8.1443 8.1443 8.1963 8.1963 8.9432 8.9432 9.2494 9.2494 9.7283 9.7283 10.2428 10.2428 11.2558 11.2558 11.7124 11.7124 12.4022 12.4022 13.1275 13.1275 k = 0.5000 0.2887 0.1287 ( 3588 PWs) bands (ev): -17.1177 -17.1177 -17.0699 -17.0699 -3.9350 -3.9350 -3.8705 -3.8705 -2.1667 -2.1667 -1.9832 -1.9832 -1.9025 -1.9025 -1.6518 -1.6518 5.4653 5.4653 6.6258 6.6258 7.0409 7.0409 7.2098 7.2098 7.8563 7.8563 8.0773 8.0773 8.1446 8.1446 8.1918 8.1918 8.9564 8.9564 9.3024 9.3024 9.7622 9.7622 10.2197 10.2197 11.3409 11.3409 11.7235 11.7235 12.3712 12.3712 13.0982 13.0982 k = 0.5000 0.2887 0.1126 ( 3596 PWs) bands (ev): -17.1184 -17.1184 -17.0694 -17.0694 -3.9338 -3.9338 -3.8689 -3.8689 -2.1583 -2.1583 -1.9923 -1.9923 -1.8976 -1.8976 -1.6581 -1.6581 5.4233 5.4233 6.6074 6.6074 7.0271 7.0271 7.2026 7.2026 7.8647 7.8647 8.0837 8.0837 8.1448 8.1448 8.1882 8.1882 8.9682 8.9682 9.3538 9.3538 9.7866 9.7866 10.1963 10.1963 11.4010 11.4010 11.7651 11.7651 12.3436 12.3436 13.0698 13.0698 k = 0.5000 0.2887 0.0965 ( 3596 PWs) bands (ev): -17.1189 -17.1189 -17.0690 -17.0690 -3.9328 -3.9328 -3.8676 -3.8676 -2.1492 -2.1492 -2.0035 -2.0035 -1.8910 -1.8910 -1.6643 -1.6643 5.3869 5.3869 6.5914 6.5914 7.0148 7.0148 7.1962 7.1962 7.8721 7.8721 8.0897 8.0897 8.1450 8.1450 8.1856 8.1856 8.9785 8.9785 9.4036 9.4036 9.7999 9.7999 10.1769 10.1769 11.4313 11.4313 11.8375 11.8375 12.3197 12.3197 13.0433 13.0433 k = 0.5000 0.2887 0.0804 ( 3602 PWs) bands (ev): -17.1193 -17.1193 -17.0686 -17.0686 -3.9318 -3.9318 -3.8665 -3.8665 -2.1396 -2.1396 -2.0157 -2.0157 -1.8841 -1.8841 -1.6703 -1.6703 5.3560 5.3560 6.5778 6.5778 7.0043 7.0043 7.1907 7.1907 7.8783 7.8783 8.0951 8.0951 8.1449 8.1449 8.1838 8.1838 8.9873 8.9873 9.4518 9.4518 9.8010 9.8010 10.1639 10.1639 11.4414 11.4414 11.9271 11.9271 12.2993 12.2993 13.0198 13.0198 k = 0.5000 0.2887 0.0643 ( 3612 PWs) bands (ev): -17.1197 -17.1197 -17.0683 -17.0683 -3.9310 -3.9310 -3.8656 -3.8656 -2.1294 -2.1294 -2.0283 -2.0283 -1.8774 -1.8774 -1.6758 -1.6758 5.3306 5.3306 6.5665 6.5665 6.9955 6.9955 7.1862 7.1862 7.8834 7.8834 8.0999 8.0999 8.1448 8.1448 8.1827 8.1827 8.9946 8.9946 9.4982 9.4982 9.7903 9.7903 10.1574 10.1574 11.4419 11.4419 12.0192 12.0192 12.2826 12.2826 12.9999 12.9999 k = 0.5000 0.2887 0.0483 ( 3612 PWs) bands (ev): -17.1200 -17.1200 -17.0680 -17.0680 -3.9304 -3.9304 -3.8649 -3.8649 -2.1190 -2.1190 -2.0408 -2.0408 -1.8716 -1.8716 -1.6805 -1.6805 5.3109 5.3109 6.5578 6.5578 6.9887 6.9887 7.1826 7.1826 7.8874 7.8874 8.1037 8.1037 8.1446 8.1446 8.1820 8.1820 9.0002 9.0002 9.5428 9.5428 9.7700 9.7700 10.1559 10.1559 11.4389 11.4389 12.1034 12.1034 12.2693 12.2693 12.9842 12.9842 k = 0.5000 0.2887 0.0322 ( 3618 PWs) bands (ev): -17.1202 -17.1202 -17.0679 -17.0679 -3.9299 -3.9299 -3.8644 -3.8644 -2.1084 -2.1084 -2.0530 -2.0530 -1.8671 -1.8671 -1.6841 -1.6841 5.2968 5.2968 6.5515 6.5515 6.9837 6.9837 7.1800 7.1800 7.8902 7.8902 8.1066 8.1066 8.1444 8.1444 8.1816 8.1816 9.0043 9.0043 9.5853 9.5853 9.7428 9.7428 10.1569 10.1569 11.4354 11.4354 12.1716 12.1716 12.2594 12.2594 12.9731 12.9731 k = 0.5000 0.2887 0.0161 ( 3616 PWs) bands (ev): -17.1203 -17.1203 -17.0678 -17.0678 -3.9296 -3.9296 -3.8641 -3.8641 -2.0987 -2.0987 -2.0637 -2.0637 -1.8643 -1.8643 -1.6864 -1.6864 5.2883 5.2883 6.5478 6.5478 6.9807 6.9807 7.1785 7.1785 7.8919 7.8919 8.1084 8.1084 8.1443 8.1443 8.1814 8.1814 9.0068 9.0068 9.6242 9.6242 9.7121 9.7121 10.1583 10.1583 11.4329 11.4329 12.2178 12.2178 12.2516 12.2516 12.9665 12.9665 k = 0.5000 0.2887-0.0000 ( 3614 PWs) bands (ev): -17.1204 -17.1204 -17.0677 -17.0677 -3.9295 -3.9295 -3.8640 -3.8640 -2.0937 -2.0937 -2.0690 -2.0690 -1.8633 -1.8633 -1.6872 -1.6872 5.2854 5.2854 6.5465 6.5465 6.9797 6.9797 7.1780 7.1780 7.8925 7.8925 8.1090 8.1090 8.1442 8.1442 8.1814 8.1814 9.0076 9.0076 9.6477 9.6477 9.6912 9.6912 10.1589 10.1589 11.4320 11.4320 12.2393 12.2393 12.2437 12.2437 12.9644 12.9644 k = 0.3333 0.5774-0.0000 ( 3588 PWs) bands (ev): -17.0936 -17.0936 -17.0928 -17.0928 -3.9317 -3.9317 -3.8755 -3.8755 -2.1810 -2.1810 -1.9357 -1.9357 -1.9314 -1.9314 -1.6783 -1.6783 5.3359 5.3359 6.6261 6.6261 6.9586 6.9586 7.0631 7.0631 7.8697 7.8697 7.9114 7.9114 7.9689 7.9689 8.1920 8.1920 9.0430 9.0430 9.6293 9.6293 10.0859 10.0859 11.1537 11.1537 11.2413 11.2413 12.2197 12.2197 12.8664 12.8664 12.9181 12.9181 k = 0.3333 0.5774 0.0161 ( 3588 PWs) bands (ev): -17.0936 -17.0936 -17.0928 -17.0928 -3.9317 -3.9317 -3.8757 -3.8757 -2.1818 -2.1818 -1.9356 -1.9356 -1.9309 -1.9309 -1.6782 -1.6782 5.3388 5.3388 6.6273 6.6273 6.9597 6.9597 7.0638 7.0638 7.8702 7.8702 7.9123 7.9123 7.9689 7.9689 8.1918 8.1918 9.0423 9.0423 9.6262 9.6262 10.0824 10.0824 11.1542 11.1542 11.2402 11.2402 12.2013 12.2013 12.8495 12.8495 12.9111 12.9111 k = 0.3333 0.5774 0.0322 ( 3597 PWs) bands (ev): -17.0936 -17.0936 -17.0928 -17.0928 -3.9316 -3.9316 -3.8763 -3.8763 -2.1841 -2.1841 -1.9350 -1.9350 -1.9292 -1.9292 -1.6779 -1.6779 5.3475 5.3475 6.6309 6.6309 6.9629 6.9629 7.0660 7.0660 7.8718 7.8718 7.9151 7.9151 7.9688 7.9688 8.1910 8.1910 9.0402 9.0402 9.6170 9.6170 10.0722 10.0722 11.1556 11.1556 11.2368 11.2368 12.1485 12.1485 12.8126 12.8126 12.8921 12.8921 k = 0.3333 0.5774 0.0483 ( 3600 PWs) bands (ev): -17.0936 -17.0936 -17.0927 -17.0927 -3.9314 -3.9314 -3.8773 -3.8773 -2.1878 -2.1878 -1.9342 -1.9342 -1.9267 -1.9267 -1.6773 -1.6773 5.3619 5.3619 6.6368 6.6368 6.9683 6.9683 7.0695 7.0695 7.8744 7.8744 7.9197 7.9197 7.9689 7.9689 8.1898 8.1898 9.0366 9.0366 9.6018 9.6018 10.0553 10.0553 11.1578 11.1578 11.2311 11.2311 12.0671 12.0671 12.7711 12.7711 12.8651 12.8651 k = 0.3333 0.5774 0.0643 ( 3594 PWs) bands (ev): -17.0936 -17.0936 -17.0927 -17.0927 -3.9312 -3.9312 -3.8786 -3.8786 -2.1926 -2.1926 -1.9330 -1.9330 -1.9236 -1.9236 -1.6764 -1.6764 5.3821 5.3821 6.6451 6.6451 6.9757 6.9757 7.0744 7.0744 7.8780 7.8780 7.9262 7.9262 7.9690 7.9690 8.1882 8.1882 9.0316 9.0316 9.5807 9.5807 10.0319 10.0319 11.1609 11.1609 11.2227 11.2227 11.9634 11.9634 12.7320 12.7320 12.8342 12.8342 k = 0.3333 0.5774 0.0804 ( 3582 PWs) bands (ev): -17.0935 -17.0935 -17.0927 -17.0927 -3.9310 -3.9310 -3.8803 -3.8803 -2.1985 -2.1985 -1.9316 -1.9316 -1.9201 -1.9201 -1.6751 -1.6751 5.4080 5.4080 6.6558 6.6558 6.9852 6.9852 7.0807 7.0807 7.8823 7.8823 7.9343 7.9343 7.9694 7.9694 8.1863 8.1863 9.0252 9.0252 9.5542 9.5542 10.0023 10.0023 11.1645 11.1645 11.2113 11.2113 11.8430 11.8430 12.6985 12.6985 12.8027 12.8027 k = 0.3333 0.5774 0.0965 ( 3594 PWs) bands (ev): -17.0935 -17.0935 -17.0926 -17.0926 -3.9307 -3.9307 -3.8824 -3.8824 -2.2050 -2.2050 -1.9298 -1.9298 -1.9165 -1.9165 -1.6734 -1.6734 5.4397 5.4397 6.6688 6.6688 6.9966 6.9966 7.0884 7.0884 7.8871 7.8871 7.9439 7.9439 7.9705 7.9705 8.1840 8.1840 9.0175 9.0175 9.5224 9.5224 9.9669 9.9669 11.1687 11.1687 11.1958 11.1958 11.7110 11.7110 12.6718 12.6718 12.7727 12.7727 k = 0.3333 0.5774 0.1126 ( 3582 PWs) bands (ev): -17.0934 -17.0934 -17.0926 -17.0926 -3.9303 -3.9303 -3.8847 -3.8847 -2.2121 -2.2121 -1.9278 -1.9278 -1.9132 -1.9132 -1.6710 -1.6710 5.4770 5.4770 6.6840 6.6840 7.0098 7.0098 7.0974 7.0974 7.8922 7.8922 7.9542 7.9542 7.9731 7.9731 8.1815 8.1815 9.0084 9.0084 9.4859 9.4859 9.9261 9.9261 11.1732 11.1732 11.1742 11.1742 11.5729 11.5729 12.6524 12.6524 12.7455 12.7455 k = 0.3333 0.5774 0.1287 ( 3585 PWs) bands (ev): -17.0934 -17.0934 -17.0925 -17.0925 -3.9299 -3.9299 -3.8873 -3.8873 -2.2194 -2.2194 -1.9255 -1.9255 -1.9104 -1.9104 -1.6681 -1.6681 5.5199 5.5199 6.7015 6.7015 7.0247 7.0247 7.1077 7.1077 7.8971 7.8971 7.9631 7.9631 7.9797 7.9797 8.1788 8.1788 8.9981 8.9981 9.4450 9.4450 9.8803 9.8803 11.1403 11.1403 11.1778 11.1778 11.4369 11.4369 12.6401 12.6401 12.7222 12.7222 k = 0.3333 0.5774 0.1448 ( 3585 PWs) bands (ev): -17.0933 -17.0933 -17.0925 -17.0925 -3.9295 -3.9295 -3.8902 -3.8902 -2.2269 -2.2269 -1.9231 -1.9231 -1.9083 -1.9083 -1.6644 -1.6644 5.5684 5.5684 6.7212 6.7212 7.0412 7.0412 7.1194 7.1194 7.9014 7.9014 7.9691 7.9691 7.9920 7.9920 8.1762 8.1762 8.9865 8.9865 9.4003 9.4003 9.8301 9.8301 11.0790 11.0790 11.1823 11.1823 11.3204 11.3204 12.6348 12.6348 12.7032 12.7032 k = 0.3333 0.5774 0.1609 ( 3570 PWs) bands (ev): -17.0933 -17.0933 -17.0924 -17.0924 -3.9291 -3.9291 -3.8933 -3.8933 -2.2343 -2.2343 -1.9204 -1.9204 -1.9072 -1.9072 -1.6601 -1.6601 5.6225 5.6225 6.7430 6.7430 7.0590 7.0590 7.1323 7.1323 7.9043 7.9043 7.9747 7.9747 8.0080 8.0080 8.1737 8.1737 8.9738 8.9738 9.3521 9.3521 9.7758 9.7758 10.9715 10.9715 11.1866 11.1866 11.2439 11.2439 12.6361 12.6361 12.6890 12.6890 k = 0.3333 0.5774 0.1770 ( 3576 PWs) bands (ev): -17.0932 -17.0932 -17.0923 -17.0923 -3.9286 -3.9286 -3.8965 -3.8965 -2.2415 -2.2415 -1.9176 -1.9176 -1.9070 -1.9070 -1.6550 -1.6550 5.6821 5.6821 6.7668 6.7668 7.0778 7.0778 7.1464 7.1464 7.9055 7.9055 7.9816 7.9816 8.0262 8.0262 8.1715 8.1715 8.9599 8.9599 9.3011 9.3011 9.7179 9.7179 10.8271 10.8271 11.1904 11.1904 11.1992 11.1992 12.6436 12.6436 12.6797 12.6797 k = 0.3333 0.5774 0.1930 ( 3573 PWs) bands (ev): -17.0931 -17.0931 -17.0923 -17.0923 -3.9282 -3.9282 -3.8999 -3.8999 -2.2484 -2.2484 -1.9147 -1.9147 -1.9078 -1.9078 -1.6493 -1.6493 5.7470 5.7470 6.7926 6.7926 7.0975 7.0975 7.1618 7.1618 7.9047 7.9047 7.9903 7.9903 8.0462 8.0462 8.1698 8.1698 8.9449 8.9449 9.2477 9.2477 9.6570 9.6570 10.6653 10.6653 11.1682 11.1682 11.1937 11.1937 12.6569 12.6569 12.6755 12.6755 k = 0.3333 0.5774 0.2091 ( 3579 PWs) bands (ev): -17.0931 -17.0931 -17.0922 -17.0922 -3.9277 -3.9277 -3.9034 -3.9034 -2.2550 -2.2550 -1.9118 -1.9118 -1.9096 -1.9096 -1.6430 -1.6430 5.8173 5.8173 6.8203 6.8203 7.1176 7.1176 7.1785 7.1785 7.9020 7.9020 8.0009 8.0009 8.0676 8.0676 8.1688 8.1688 8.9288 8.9288 9.1925 9.1925 9.5935 9.5935 10.4957 10.4957 11.1425 11.1425 11.1962 11.1962 12.6755 12.6755 12.6762 12.6762 k = 0.3333 0.5774 0.2252 ( 3582 PWs) bands (ev): -17.0930 -17.0930 -17.0921 -17.0921 -3.9273 -3.9273 -3.9069 -3.9069 -2.2610 -2.2610 -1.9123 -1.9123 -1.9087 -1.9087 -1.6364 -1.6364 5.8927 5.8927 6.8498 6.8498 7.1379 7.1379 7.1964 7.1964 7.8974 7.8974 8.0131 8.0131 8.0902 8.0902 8.1688 8.1688 8.9118 8.9118 9.1358 9.1358 9.5280 9.5280 10.3220 10.3220 11.1192 11.1192 11.1980 11.1980 12.6819 12.6819 12.6988 12.6988 k = 0.3333 0.5774 0.2413 ( 3588 PWs) bands (ev): -17.0929 -17.0929 -17.0921 -17.0921 -3.9269 -3.9269 -3.9105 -3.9104 -2.2666 -2.2666 -1.9157 -1.9157 -1.9057 -1.9057 -1.6294 -1.6294 5.9733 5.9733 6.8809 6.8809 7.1581 7.1581 7.2153 7.2153 7.8911 7.8911 8.0266 8.0266 8.1140 8.1140 8.1700 8.1700 8.8938 8.8938 9.0783 9.0783 9.4607 9.4607 10.1465 10.1465 11.0972 11.0972 11.1990 11.1990 12.6922 12.6922 12.7264 12.7264 k = 0.3333 0.5774 0.2574 ( 3591 PWs) bands (ev): -17.0928 -17.0928 -17.0920 -17.0920 -3.9264 -3.9264 -3.9140 -3.9140 -2.2717 -2.2717 -1.9199 -1.9199 -1.9027 -1.9027 -1.6222 -1.6222 6.0588 6.0588 6.9136 6.9136 7.1780 7.1780 7.2350 7.2350 7.8833 7.8833 8.0413 8.0413 8.1387 8.1387 8.1729 8.1729 8.8749 8.8749 9.0203 9.0203 9.3922 9.3922 9.9703 9.9703 11.0761 11.0761 11.1991 11.1991 12.7069 12.7069 12.7577 12.7577 k = 0.3333 0.5774 0.2735 ( 3597 PWs) bands (ev): -17.0928 -17.0928 -17.0919 -17.0919 -3.9260 -3.9260 -3.9174 -3.9174 -2.2762 -2.2762 -1.9246 -1.9246 -1.8998 -1.8998 -1.6151 -1.6151 6.1491 6.1491 6.9475 6.9475 7.1974 7.1974 7.2551 7.2551 7.8739 7.8739 8.0570 8.0570 8.1643 8.1643 8.1777 8.1777 8.8552 8.8552 8.9623 8.9623 9.3229 9.3229 9.7944 9.7944 11.0558 11.0558 11.1985 11.1985 12.7254 12.7254 12.7920 12.7920 k = 0.3333 0.5774 0.2896 ( 3591 PWs) bands (ev): -17.0927 -17.0927 -17.0918 -17.0918 -3.9257 -3.9257 -3.9207 -3.9207 -2.2802 -2.2802 -1.9296 -1.9296 -1.8969 -1.8969 -1.6080 -1.6080 6.2440 6.2440 6.9826 6.9826 7.2162 7.2162 7.2752 7.2752 7.8631 7.8631 8.0734 8.0734 8.1847 8.1847 8.1904 8.1904 8.8347 8.8347 8.9046 8.9046 9.2532 9.2532 9.6198 9.6198 11.0365 11.0365 11.1973 11.1973 12.7473 12.7473 12.8288 12.8288 k = 0.3333 0.5774 0.3056 ( 3585 PWs) bands (ev): -17.0926 -17.0926 -17.0918 -17.0918 -3.9253 -3.9253 -3.9239 -3.9239 -2.2836 -2.2836 -1.9348 -1.9348 -1.8942 -1.8942 -1.6012 -1.6012 6.3431 6.3431 7.0187 7.0187 7.2345 7.2345 7.2948 7.2948 7.8509 7.8509 8.0905 8.0905 8.1945 8.1945 8.2169 8.2169 8.8135 8.8135 8.8476 8.8476 9.1835 9.1835 9.4473 9.4473 11.0181 11.0181 11.1954 11.1954 12.7720 12.7720 12.8672 12.8672 k = 0.3333 0.5774 0.3217 ( 3588 PWs) bands (ev): -17.0926 -17.0926 -17.0917 -17.0917 -3.9268 -3.9268 -3.9250 -3.9250 -2.2865 -2.2865 -1.9401 -1.9401 -1.8917 -1.8917 -1.5947 -1.5947 6.4461 6.4461 7.0553 7.0553 7.2521 7.2521 7.3132 7.3132 7.8375 7.8375 8.1080 8.1080 8.2072 8.2072 8.2437 8.2437 8.7900 8.7900 8.7931 8.7931 9.1141 9.1141 9.2780 9.2780 11.0009 11.0009 11.1931 11.1931 12.7988 12.7988 12.9066 12.9066 k = 0.3333 0.5774 0.3378 ( 3612 PWs) bands (ev): -17.0925 -17.0925 -17.0917 -17.0917 -3.9296 -3.9296 -3.9248 -3.9248 -2.2889 -2.2889 -1.9453 -1.9453 -1.8893 -1.8893 -1.5886 -1.5886 6.5524 6.5524 7.0924 7.0924 7.2690 7.2690 7.3300 7.3300 7.8231 7.8231 8.1255 8.1255 8.2233 8.2233 8.2702 8.2702 8.7355 8.7355 8.7695 8.7695 9.0456 9.0456 9.1136 9.1136 10.9850 10.9850 11.1906 11.1906 12.8267 12.8267 12.9461 12.9461 k = 0.3333 0.5774 0.3539 ( 3600 PWs) bands (ev): -17.0925 -17.0925 -17.0916 -17.0916 -3.9321 -3.9321 -3.9245 -3.9245 -2.2909 -2.2909 -1.9503 -1.9503 -1.8871 -1.8871 -1.5831 -1.5831 6.6613 6.6613 7.1294 7.1294 7.2852 7.2852 7.3448 7.3448 7.8082 7.8082 8.1427 8.1427 8.2429 8.2429 8.2962 8.2962 8.6789 8.6789 8.7468 8.7468 8.9572 8.9572 8.9783 8.9783 10.9706 10.9706 11.1879 11.1879 12.8550 12.8550 12.9847 12.9847 k = 0.3333 0.5774 0.3700 ( 3603 PWs) bands (ev): -17.0924 -17.0924 -17.0916 -17.0916 -3.9344 -3.9344 -3.9243 -3.9243 -2.2925 -2.2925 -1.9550 -1.9550 -1.8852 -1.8852 -1.5781 -1.5781 6.7715 6.7715 7.1660 7.1660 7.3003 7.3003 7.3572 7.3572 7.7935 7.7935 8.1583 8.1583 8.2661 8.2661 8.3210 8.3210 8.6171 8.6171 8.7238 8.7238 8.8158 8.8158 8.9128 8.9128 10.9578 10.9578 11.1852 11.1852 12.8825 12.8825 13.0215 13.0215 k = 0.3333 0.5774 0.3861 ( 3594 PWs) bands (ev): -17.0924 -17.0924 -17.0915 -17.0915 -3.9363 -3.9363 -3.9241 -3.9241 -2.2938 -2.2938 -1.9591 -1.9591 -1.8836 -1.8836 -1.5739 -1.5739 6.8811 6.8811 7.2019 7.2019 7.3144 7.3144 7.3671 7.3671 7.7804 7.7804 8.1700 8.1700 8.2928 8.2928 8.3431 8.3431 8.5399 8.5399 8.6996 8.6996 8.7056 8.7056 8.8496 8.8496 10.9467 10.9467 11.1827 11.1827 12.9084 12.9084 13.0553 13.0553 k = 0.3333 0.5774 0.4022 ( 3588 PWs) bands (ev): -17.0924 -17.0924 -17.0915 -17.0915 -3.9379 -3.9379 -3.9240 -3.9240 -2.2947 -2.2947 -1.9626 -1.9626 -1.8822 -1.8822 -1.5703 -1.5703 6.9864 6.9864 7.2369 7.2369 7.3271 7.3271 7.3743 7.3743 7.7708 7.7708 8.1704 8.1704 8.3225 8.3225 8.3582 8.3582 8.4502 8.4502 8.6322 8.6322 8.6791 8.6791 8.7897 8.7897 10.9375 10.9375 11.1804 11.1804 12.9315 12.9315 13.0850 13.0850 k = 0.3333 0.5774 0.4183 ( 3588 PWs) bands (ev): -17.0923 -17.0923 -17.0915 -17.0915 -3.9392 -3.9392 -3.9239 -3.9239 -2.2954 -2.2954 -1.9655 -1.9655 -1.8811 -1.8811 -1.5675 -1.5675 7.0812 7.0812 7.2716 7.2716 7.3381 7.3381 7.3789 7.3789 7.7685 7.7685 8.1405 8.1405 8.3432 8.3432 8.3539 8.3539 8.4031 8.4031 8.5888 8.5888 8.6581 8.6581 8.7345 8.7345 10.9302 10.9302 11.1785 11.1785 12.9507 12.9507 13.1096 13.1096 k = 0.3333 0.5774 0.4343 ( 3588 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9401 -3.9401 -3.9238 -3.9238 -2.2958 -2.2958 -1.9676 -1.9676 -1.8803 -1.8803 -1.5654 -1.5654 7.1553 7.1553 7.3067 7.3067 7.3469 7.3469 7.3813 7.3813 7.7790 7.7790 8.0665 8.0665 8.3202 8.3202 8.3848 8.3848 8.4032 8.4032 8.5634 8.5634 8.6399 8.6399 8.6866 8.6866 10.9249 10.9249 11.1771 11.1771 12.9652 12.9652 13.1280 13.1280 k = 0.3333 0.5774 0.4504 ( 3582 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9406 -3.9406 -3.9237 -3.9237 -2.2961 -2.2961 -1.9689 -1.9689 -1.8799 -1.8799 -1.5642 -1.5642 7.1995 7.1995 7.3376 7.3376 7.3528 7.3528 7.3822 7.3822 7.8082 7.8082 7.9767 7.9767 8.3166 8.3166 8.4048 8.4048 8.4097 8.4097 8.5515 8.5515 8.6267 8.6267 8.6513 8.6513 10.9217 10.9217 11.1763 11.1763 12.9742 12.9742 13.1393 13.1393 k = 0.3333 0.5774 0.4665 ( 3582 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9408 -3.9408 -3.9237 -3.9237 -2.2962 -2.2962 -1.9693 -1.9693 -1.8797 -1.8797 -1.5638 -1.5638 7.2134 7.2134 7.3507 7.3507 7.3550 7.3550 7.3823 7.3823 7.8394 7.8394 7.9217 7.9217 8.3174 8.3174 8.4047 8.4047 8.4200 8.4200 8.5485 8.5485 8.6217 8.6217 8.6376 8.6376 10.9206 10.9206 11.1760 11.1760 12.9773 12.9773 13.1432 13.1432 Writing output data file BaPt.save init_run : 0.38s CPU 0.53s WALL ( 1 calls) electrons : 158.29s CPU 160.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 158.29s CPU 160.84s 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 : 0.11s CPU 0.17s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 294 calls) cegterg : 148.73s CPU 150.86s WALL ( 523 calls) Called by sum_band: Called by *egterg: h_psi : 83.11s CPU 84.47s WALL ( 8788 calls) s_psi : 5.61s CPU 5.77s WALL ( 8788 calls) g_psi : 0.22s CPU 0.23s WALL ( 7971 calls) cdiaghg : 52.78s CPU 53.44s WALL ( 8265 calls) cegterg:over : 5.33s CPU 5.27s WALL ( 7971 calls) cegterg:upda : 4.36s CPU 4.36s WALL ( 7971 calls) cegterg:last : 2.38s CPU 2.54s WALL ( 1405 calls) cdiaghg:chol : 2.92s CPU 2.91s WALL ( 8265 calls) cdiaghg:inve : 1.76s CPU 1.97s WALL ( 8265 calls) cdiaghg:para : 3.01s CPU 3.00s WALL ( 16530 calls) Called by h_psi: h_psi:vloc : 71.17s CPU 72.33s WALL ( 8788 calls) h_psi:vnl : 11.74s CPU 11.94s WALL ( 8788 calls) add_vuspsi : 6.26s CPU 6.41s WALL ( 8788 calls) General routines calbec : 5.47s CPU 5.51s WALL ( 8788 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 65.80s CPU 66.63s WALL ( 848228 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.18s WALL ( 588 calls) Parallel routines fft_scatter : 24.26s CPU 24.39s WALL ( 848251 calls) PWSCF : 2m51.26s CPU 3m 3.16s WALL This run was terminated on: 14: 5:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=