Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:56:54 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./BCl3.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 23 6 1996 835 125 Max 43 24 8 2002 862 135 Sum 3025 1711 499 143903 61355 9275 bravais-lattice index = 14 lattice parameter (alat) = 11.6029 a.u. unit-cell volume = 1454.8063 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.602918 celldm(2)= 1.000000 celldm(3)= 1.075407 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 1.075407 ) 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 0.929880 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5377036 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5377036 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5377036 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5377036 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.5377036 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.5377036 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 247 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 2) = ( 0.0166667 0.0096225 -0.0000000), wk = 0.0040486 k( 3) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0040486 k( 4) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0040486 k( 5) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0040486 k( 6) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0040486 k( 7) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0040486 k( 8) = ( 0.1166667 0.0673575 -0.0000000), wk = 0.0040486 k( 9) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0040486 k( 10) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0040486 k( 11) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0040486 k( 12) = ( 0.1833333 0.1058475 -0.0000000), wk = 0.0040486 k( 13) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0040486 k( 14) = ( 0.2166667 0.1250926 -0.0000000), wk = 0.0040486 k( 15) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0040486 k( 16) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0040486 k( 17) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0040486 k( 18) = ( 0.2833333 0.1635826 -0.0000000), wk = 0.0040486 k( 19) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0040486 k( 20) = ( 0.3166667 0.1828276 -0.0000000), wk = 0.0040486 k( 21) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0040486 k( 22) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0040486 k( 23) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0040486 k( 24) = ( 0.3833333 0.2213176 -0.0000000), wk = 0.0040486 k( 25) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0040486 k( 26) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0040486 k( 27) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0040486 k( 28) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0040486 k( 29) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0040486 k( 30) = ( 0.4833333 0.2790526 -0.0000000), wk = 0.0040486 k( 31) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040486 k( 32) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040486 k( 33) = ( 0.4907407 0.3047126 -0.0000000), wk = 0.0040486 k( 34) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0040486 k( 35) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0040486 k( 36) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0040486 k( 37) = ( 0.4537037 0.3688627 -0.0000000), wk = 0.0040486 k( 38) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0040486 k( 39) = ( 0.4351852 0.4009377 -0.0000000), wk = 0.0040486 k( 40) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0040486 k( 41) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0040486 k( 42) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0040486 k( 43) = ( 0.3981481 0.4650877 -0.0000000), wk = 0.0040486 k( 44) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0040486 k( 45) = ( 0.3796296 0.4971627 -0.0000000), wk = 0.0040486 k( 46) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0040486 k( 47) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0040486 k( 48) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0040486 k( 49) = ( 0.3425926 0.5613128 -0.0000000), wk = 0.0040486 k( 50) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040486 k( 51) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040486 k( 52) = ( 0.3238095 0.5608545 -0.0000000), wk = 0.0040486 k( 53) = ( 0.3142857 0.5443588 -0.0000000), wk = 0.0040486 k( 54) = ( 0.3047619 0.5278631 -0.0000000), wk = 0.0040486 k( 55) = ( 0.2952381 0.5113674 -0.0000000), wk = 0.0040486 k( 56) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0040486 k( 57) = ( 0.2761905 0.4783759 -0.0000000), wk = 0.0040486 k( 58) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0040486 k( 59) = ( 0.2571429 0.4453845 -0.0000000), wk = 0.0040486 k( 60) = ( 0.2476191 0.4288888 -0.0000000), wk = 0.0040486 k( 61) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0040486 k( 62) = ( 0.2285714 0.3958973 -0.0000000), wk = 0.0040486 k( 63) = ( 0.2190476 0.3794016 -0.0000000), wk = 0.0040486 k( 64) = ( 0.2095238 0.3629059 -0.0000000), wk = 0.0040486 k( 65) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0040486 k( 66) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0040486 k( 67) = ( 0.1809524 0.3134187 -0.0000000), wk = 0.0040486 k( 68) = ( 0.1714286 0.2969230 -0.0000000), wk = 0.0040486 k( 69) = ( 0.1619048 0.2804273 -0.0000000), wk = 0.0040486 k( 70) = ( 0.1523809 0.2639315 -0.0000000), wk = 0.0040486 k( 71) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0040486 k( 72) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0040486 k( 73) = ( 0.1238095 0.2144444 -0.0000000), wk = 0.0040486 k( 74) = ( 0.1142857 0.1979487 -0.0000000), wk = 0.0040486 k( 75) = ( 0.1047619 0.1814529 -0.0000000), wk = 0.0040486 k( 76) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0040486 k( 77) = ( 0.0857143 0.1484615 -0.0000000), wk = 0.0040486 k( 78) = ( 0.0761905 0.1319658 -0.0000000), wk = 0.0040486 k( 79) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0040486 k( 80) = ( 0.0571429 0.0989743 -0.0000000), wk = 0.0040486 k( 81) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0040486 k( 82) = ( 0.0380952 0.0659829 -0.0000000), wk = 0.0040486 k( 83) = ( 0.0285714 0.0494872 -0.0000000), wk = 0.0040486 k( 84) = ( 0.0190476 0.0329914 -0.0000000), wk = 0.0040486 k( 85) = ( 0.0095238 0.0164957 -0.0000000), wk = 0.0040486 k( 86) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 87) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 88) = ( 0.0000000 0.0000000 0.0193725), wk = 0.0040486 k( 89) = ( 0.0000000 0.0000000 0.0387450), wk = 0.0040486 k( 90) = ( 0.0000000 0.0000000 0.0581175), wk = 0.0040486 k( 91) = ( 0.0000000 0.0000000 0.0774900), wk = 0.0040486 k( 92) = ( 0.0000000 0.0000000 0.0968625), wk = 0.0040486 k( 93) = ( 0.0000000 0.0000000 0.1162350), wk = 0.0040486 k( 94) = ( 0.0000000 0.0000000 0.1356075), wk = 0.0040486 k( 95) = ( 0.0000000 0.0000000 0.1549801), wk = 0.0040486 k( 96) = ( 0.0000000 0.0000000 0.1743526), wk = 0.0040486 k( 97) = ( 0.0000000 0.0000000 0.1937251), wk = 0.0040486 k( 98) = ( 0.0000000 0.0000000 0.2130976), wk = 0.0040486 k( 99) = ( 0.0000000 0.0000000 0.2324701), wk = 0.0040486 k( 100) = ( 0.0000000 0.0000000 0.2518426), wk = 0.0040486 k( 101) = ( 0.0000000 0.0000000 0.2712151), wk = 0.0040486 k( 102) = ( 0.0000000 0.0000000 0.2905876), wk = 0.0040486 k( 103) = ( 0.0000000 0.0000000 0.3099601), wk = 0.0040486 k( 104) = ( 0.0000000 0.0000000 0.3293326), wk = 0.0040486 k( 105) = ( 0.0000000 0.0000000 0.3487051), wk = 0.0040486 k( 106) = ( 0.0000000 0.0000000 0.3680776), wk = 0.0040486 k( 107) = ( 0.0000000 0.0000000 0.3874502), wk = 0.0040486 k( 108) = ( 0.0000000 0.0000000 0.4068227), wk = 0.0040486 k( 109) = ( 0.0000000 0.0000000 0.4261952), wk = 0.0040486 k( 110) = ( 0.0000000 0.0000000 0.4455677), wk = 0.0040486 k( 111) = ( 0.0000000 0.0000000 0.4649402), wk = 0.0040486 k( 112) = ( 0.0000000 0.0000000 0.4649402), wk = 0.0040486 k( 113) = ( 0.0166667 0.0096225 0.4649402), wk = 0.0040486 k( 114) = ( 0.0333333 0.0192450 0.4649402), wk = 0.0040486 k( 115) = ( 0.0500000 0.0288675 0.4649402), wk = 0.0040486 k( 116) = ( 0.0666667 0.0384900 0.4649402), wk = 0.0040486 k( 117) = ( 0.0833333 0.0481125 0.4649402), wk = 0.0040486 k( 118) = ( 0.1000000 0.0577350 0.4649402), wk = 0.0040486 k( 119) = ( 0.1166667 0.0673575 0.4649402), wk = 0.0040486 k( 120) = ( 0.1333333 0.0769800 0.4649402), wk = 0.0040486 k( 121) = ( 0.1500000 0.0866025 0.4649402), wk = 0.0040486 k( 122) = ( 0.1666667 0.0962250 0.4649402), wk = 0.0040486 k( 123) = ( 0.1833333 0.1058475 0.4649402), wk = 0.0040486 k( 124) = ( 0.2000000 0.1154701 0.4649402), wk = 0.0040486 k( 125) = ( 0.2166667 0.1250926 0.4649402), wk = 0.0040486 k( 126) = ( 0.2333333 0.1347151 0.4649402), wk = 0.0040486 k( 127) = ( 0.2500000 0.1443376 0.4649402), wk = 0.0040486 k( 128) = ( 0.2666667 0.1539601 0.4649402), wk = 0.0040486 k( 129) = ( 0.2833333 0.1635826 0.4649402), wk = 0.0040486 k( 130) = ( 0.3000000 0.1732051 0.4649402), wk = 0.0040486 k( 131) = ( 0.3166667 0.1828276 0.4649402), wk = 0.0040486 k( 132) = ( 0.3333333 0.1924501 0.4649402), wk = 0.0040486 k( 133) = ( 0.3500000 0.2020726 0.4649402), wk = 0.0040486 k( 134) = ( 0.3666667 0.2116951 0.4649402), wk = 0.0040486 k( 135) = ( 0.3833333 0.2213176 0.4649402), wk = 0.0040486 k( 136) = ( 0.4000000 0.2309401 0.4649402), wk = 0.0040486 k( 137) = ( 0.4166667 0.2405626 0.4649402), wk = 0.0040486 k( 138) = ( 0.4333333 0.2501851 0.4649402), wk = 0.0040486 k( 139) = ( 0.4500000 0.2598076 0.4649402), wk = 0.0040486 k( 140) = ( 0.4666667 0.2694301 0.4649402), wk = 0.0040486 k( 141) = ( 0.4833333 0.2790526 0.4649402), wk = 0.0040486 k( 142) = ( 0.5000000 0.2886751 0.4649402), wk = 0.0040486 k( 143) = ( 0.5000000 0.2886751 0.4649402), wk = 0.0040486 k( 144) = ( 0.4907407 0.3047126 0.4649402), wk = 0.0040486 k( 145) = ( 0.4814815 0.3207502 0.4649402), wk = 0.0040486 k( 146) = ( 0.4722222 0.3367877 0.4649402), wk = 0.0040486 k( 147) = ( 0.4629630 0.3528252 0.4649402), wk = 0.0040486 k( 148) = ( 0.4537037 0.3688627 0.4649402), wk = 0.0040486 k( 149) = ( 0.4444444 0.3849002 0.4649402), wk = 0.0040486 k( 150) = ( 0.4351852 0.4009377 0.4649402), wk = 0.0040486 k( 151) = ( 0.4259259 0.4169752 0.4649402), wk = 0.0040486 k( 152) = ( 0.4166667 0.4330127 0.4649402), wk = 0.0040486 k( 153) = ( 0.4074074 0.4490502 0.4649402), wk = 0.0040486 k( 154) = ( 0.3981481 0.4650877 0.4649402), wk = 0.0040486 k( 155) = ( 0.3888889 0.4811252 0.4649402), wk = 0.0040486 k( 156) = ( 0.3796296 0.4971627 0.4649402), wk = 0.0040486 k( 157) = ( 0.3703704 0.5132002 0.4649402), wk = 0.0040486 k( 158) = ( 0.3611111 0.5292377 0.4649402), wk = 0.0040486 k( 159) = ( 0.3518519 0.5452753 0.4649402), wk = 0.0040486 k( 160) = ( 0.3425926 0.5613128 0.4649402), wk = 0.0040486 k( 161) = ( 0.3333333 0.5773503 0.4649402), wk = 0.0040486 k( 162) = ( 0.3333333 0.5773503 0.4649402), wk = 0.0040486 k( 163) = ( 0.3238095 0.5608545 0.4649402), wk = 0.0040486 k( 164) = ( 0.3142857 0.5443588 0.4649402), wk = 0.0040486 k( 165) = ( 0.3047619 0.5278631 0.4649402), wk = 0.0040486 k( 166) = ( 0.2952381 0.5113674 0.4649402), wk = 0.0040486 k( 167) = ( 0.2857143 0.4948717 0.4649402), wk = 0.0040486 k( 168) = ( 0.2761905 0.4783759 0.4649402), wk = 0.0040486 k( 169) = ( 0.2666667 0.4618802 0.4649402), wk = 0.0040486 k( 170) = ( 0.2571429 0.4453845 0.4649402), wk = 0.0040486 k( 171) = ( 0.2476191 0.4288888 0.4649402), wk = 0.0040486 k( 172) = ( 0.2380952 0.4123931 0.4649402), wk = 0.0040486 k( 173) = ( 0.2285714 0.3958973 0.4649402), wk = 0.0040486 k( 174) = ( 0.2190476 0.3794016 0.4649402), wk = 0.0040486 k( 175) = ( 0.2095238 0.3629059 0.4649402), wk = 0.0040486 k( 176) = ( 0.2000000 0.3464102 0.4649402), wk = 0.0040486 k( 177) = ( 0.1904762 0.3299144 0.4649402), wk = 0.0040486 k( 178) = ( 0.1809524 0.3134187 0.4649402), wk = 0.0040486 k( 179) = ( 0.1714286 0.2969230 0.4649402), wk = 0.0040486 k( 180) = ( 0.1619048 0.2804273 0.4649402), wk = 0.0040486 k( 181) = ( 0.1523809 0.2639315 0.4649402), wk = 0.0040486 k( 182) = ( 0.1428571 0.2474358 0.4649402), wk = 0.0040486 k( 183) = ( 0.1333333 0.2309401 0.4649402), wk = 0.0040486 k( 184) = ( 0.1238095 0.2144444 0.4649402), wk = 0.0040486 k( 185) = ( 0.1142857 0.1979487 0.4649402), wk = 0.0040486 k( 186) = ( 0.1047619 0.1814529 0.4649402), wk = 0.0040486 k( 187) = ( 0.0952381 0.1649572 0.4649402), wk = 0.0040486 k( 188) = ( 0.0857143 0.1484615 0.4649402), wk = 0.0040486 k( 189) = ( 0.0761905 0.1319658 0.4649402), wk = 0.0040486 k( 190) = ( 0.0666667 0.1154701 0.4649402), wk = 0.0040486 k( 191) = ( 0.0571429 0.0989743 0.4649402), wk = 0.0040486 k( 192) = ( 0.0476191 0.0824786 0.4649402), wk = 0.0040486 k( 193) = ( 0.0380952 0.0659829 0.4649402), wk = 0.0040486 k( 194) = ( 0.0285714 0.0494872 0.4649402), wk = 0.0040486 k( 195) = ( 0.0190476 0.0329914 0.4649402), wk = 0.0040486 k( 196) = ( 0.0095238 0.0164957 0.4649402), wk = 0.0040486 k( 197) = ( 0.0000000 0.0000000 0.4649402), wk = 0.0040486 k( 198) = ( 0.5000000 0.2886751 0.4649402), wk = 0.0040486 k( 199) = ( 0.5000000 0.2886751 0.4455677), wk = 0.0040486 k( 200) = ( 0.5000000 0.2886751 0.4261952), wk = 0.0040486 k( 201) = ( 0.5000000 0.2886751 0.4068227), wk = 0.0040486 k( 202) = ( 0.5000000 0.2886751 0.3874502), wk = 0.0040486 k( 203) = ( 0.5000000 0.2886751 0.3680776), wk = 0.0040486 k( 204) = ( 0.5000000 0.2886751 0.3487051), wk = 0.0040486 k( 205) = ( 0.5000000 0.2886751 0.3293326), wk = 0.0040486 k( 206) = ( 0.5000000 0.2886751 0.3099601), wk = 0.0040486 k( 207) = ( 0.5000000 0.2886751 0.2905876), wk = 0.0040486 k( 208) = ( 0.5000000 0.2886751 0.2712151), wk = 0.0040486 k( 209) = ( 0.5000000 0.2886751 0.2518426), wk = 0.0040486 k( 210) = ( 0.5000000 0.2886751 0.2324701), wk = 0.0040486 k( 211) = ( 0.5000000 0.2886751 0.2130976), wk = 0.0040486 k( 212) = ( 0.5000000 0.2886751 0.1937251), wk = 0.0040486 k( 213) = ( 0.5000000 0.2886751 0.1743526), wk = 0.0040486 k( 214) = ( 0.5000000 0.2886751 0.1549801), wk = 0.0040486 k( 215) = ( 0.5000000 0.2886751 0.1356075), wk = 0.0040486 k( 216) = ( 0.5000000 0.2886751 0.1162350), wk = 0.0040486 k( 217) = ( 0.5000000 0.2886751 0.0968625), wk = 0.0040486 k( 218) = ( 0.5000000 0.2886751 0.0774900), wk = 0.0040486 k( 219) = ( 0.5000000 0.2886751 0.0581175), wk = 0.0040486 k( 220) = ( 0.5000000 0.2886751 0.0387450), wk = 0.0040486 k( 221) = ( 0.5000000 0.2886751 0.0193725), wk = 0.0040486 k( 222) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040486 k( 223) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040486 k( 224) = ( 0.3333333 0.5773503 0.0193725), wk = 0.0040486 k( 225) = ( 0.3333333 0.5773503 0.0387450), wk = 0.0040486 k( 226) = ( 0.3333333 0.5773503 0.0581175), wk = 0.0040486 k( 227) = ( 0.3333333 0.5773503 0.0774900), wk = 0.0040486 k( 228) = ( 0.3333333 0.5773503 0.0968625), wk = 0.0040486 k( 229) = ( 0.3333333 0.5773503 0.1162350), wk = 0.0040486 k( 230) = ( 0.3333333 0.5773503 0.1356075), wk = 0.0040486 k( 231) = ( 0.3333333 0.5773503 0.1549801), wk = 0.0040486 k( 232) = ( 0.3333333 0.5773503 0.1743526), wk = 0.0040486 k( 233) = ( 0.3333333 0.5773503 0.1937251), wk = 0.0040486 k( 234) = ( 0.3333333 0.5773503 0.2130976), wk = 0.0040486 k( 235) = ( 0.3333333 0.5773503 0.2324701), wk = 0.0040486 k( 236) = ( 0.3333333 0.5773503 0.2518426), wk = 0.0040486 k( 237) = ( 0.3333333 0.5773503 0.2712151), wk = 0.0040486 k( 238) = ( 0.3333333 0.5773503 0.2905876), wk = 0.0040486 k( 239) = ( 0.3333333 0.5773503 0.3099601), wk = 0.0040486 k( 240) = ( 0.3333333 0.5773503 0.3293326), wk = 0.0040486 k( 241) = ( 0.3333333 0.5773503 0.3487051), wk = 0.0040486 k( 242) = ( 0.3333333 0.5773503 0.3680776), wk = 0.0040486 k( 243) = ( 0.3333333 0.5773503 0.3874502), wk = 0.0040486 k( 244) = ( 0.3333333 0.5773503 0.4068227), wk = 0.0040486 k( 245) = ( 0.3333333 0.5773503 0.4261952), wk = 0.0040486 k( 246) = ( 0.3333333 0.5773503 0.4455677), wk = 0.0040486 k( 247) = ( 0.3333333 0.5773503 0.4649402), wk = 0.0040486 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 2) = ( 0.0166667 0.0000000 -0.0000000), wk = 0.0040486 k( 3) = ( 0.0333333 0.0000000 -0.0000000), wk = 0.0040486 k( 4) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0040486 k( 5) = ( 0.0666667 0.0000000 -0.0000000), wk = 0.0040486 k( 6) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0040486 k( 7) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0040486 k( 8) = ( 0.1166667 0.0000000 0.0000000), wk = 0.0040486 k( 9) = ( 0.1333333 0.0000000 -0.0000000), wk = 0.0040486 k( 10) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0040486 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0040486 k( 12) = ( 0.1833333 0.0000000 0.0000000), wk = 0.0040486 k( 13) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0040486 k( 14) = ( 0.2166667 0.0000000 0.0000000), wk = 0.0040486 k( 15) = ( 0.2333333 0.0000000 -0.0000000), wk = 0.0040486 k( 16) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0040486 k( 17) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0040486 k( 18) = ( 0.2833333 0.0000000 0.0000000), wk = 0.0040486 k( 19) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0040486 k( 20) = ( 0.3166667 0.0000000 0.0000000), wk = 0.0040486 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0040486 k( 22) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0040486 k( 23) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0040486 k( 24) = ( 0.3833333 0.0000000 0.0000000), wk = 0.0040486 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0040486 k( 26) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0040486 k( 27) = ( 0.4333333 0.0000000 -0.0000000), wk = 0.0040486 k( 28) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0040486 k( 29) = ( 0.4666667 0.0000000 -0.0000000), wk = 0.0040486 k( 30) = ( 0.4833333 0.0000000 0.0000000), wk = 0.0040486 k( 31) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040486 k( 32) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040486 k( 33) = ( 0.4907407 0.0185185 0.0000000), wk = 0.0040486 k( 34) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0040486 k( 35) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0040486 k( 36) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0040486 k( 37) = ( 0.4537037 0.0925926 0.0000000), wk = 0.0040486 k( 38) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0040486 k( 39) = ( 0.4351852 0.1296296 0.0000000), wk = 0.0040486 k( 40) = ( 0.4259259 0.1481482 0.0000000), wk = 0.0040486 k( 41) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0040486 k( 42) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0040486 k( 43) = ( 0.3981481 0.2037037 0.0000000), wk = 0.0040486 k( 44) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0040486 k( 45) = ( 0.3796296 0.2407407 -0.0000000), wk = 0.0040486 k( 46) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0040486 k( 47) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0040486 k( 48) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0040486 k( 49) = ( 0.3425926 0.3148148 -0.0000000), wk = 0.0040486 k( 50) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040486 k( 51) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040486 k( 52) = ( 0.3238095 0.3238095 0.0000000), wk = 0.0040486 k( 53) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0040486 k( 54) = ( 0.3047619 0.3047619 0.0000000), wk = 0.0040486 k( 55) = ( 0.2952381 0.2952381 0.0000000), wk = 0.0040486 k( 56) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0040486 k( 57) = ( 0.2761905 0.2761905 -0.0000000), wk = 0.0040486 k( 58) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0040486 k( 59) = ( 0.2571429 0.2571429 -0.0000000), wk = 0.0040486 k( 60) = ( 0.2476191 0.2476191 0.0000000), wk = 0.0040486 k( 61) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0040486 k( 62) = ( 0.2285714 0.2285714 -0.0000000), wk = 0.0040486 k( 63) = ( 0.2190476 0.2190476 -0.0000000), wk = 0.0040486 k( 64) = ( 0.2095238 0.2095238 0.0000000), wk = 0.0040486 k( 65) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0040486 k( 66) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0040486 k( 67) = ( 0.1809524 0.1809524 -0.0000000), wk = 0.0040486 k( 68) = ( 0.1714286 0.1714286 0.0000000), wk = 0.0040486 k( 69) = ( 0.1619048 0.1619048 0.0000000), wk = 0.0040486 k( 70) = ( 0.1523809 0.1523810 0.0000000), wk = 0.0040486 k( 71) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0040486 k( 72) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0040486 k( 73) = ( 0.1238095 0.1238095 0.0000000), wk = 0.0040486 k( 74) = ( 0.1142857 0.1142857 0.0000000), wk = 0.0040486 k( 75) = ( 0.1047619 0.1047619 0.0000000), wk = 0.0040486 k( 76) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0040486 k( 77) = ( 0.0857143 0.0857143 -0.0000000), wk = 0.0040486 k( 78) = ( 0.0761905 0.0761905 -0.0000000), wk = 0.0040486 k( 79) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0040486 k( 80) = ( 0.0571429 0.0571429 0.0000000), wk = 0.0040486 k( 81) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0040486 k( 82) = ( 0.0380952 0.0380952 -0.0000000), wk = 0.0040486 k( 83) = ( 0.0285714 0.0285714 0.0000000), wk = 0.0040486 k( 84) = ( 0.0190476 0.0190476 -0.0000000), wk = 0.0040486 k( 85) = ( 0.0095238 0.0095238 -0.0000000), wk = 0.0040486 k( 86) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 87) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 88) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0040486 k( 89) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0040486 k( 90) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0040486 k( 91) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0040486 k( 92) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0040486 k( 93) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0040486 k( 94) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0040486 k( 95) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0040486 k( 96) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0040486 k( 97) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0040486 k( 98) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0040486 k( 99) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040486 k( 100) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0040486 k( 101) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0040486 k( 102) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0040486 k( 103) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0040486 k( 104) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0040486 k( 105) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0040486 k( 106) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0040486 k( 107) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0040486 k( 108) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0040486 k( 109) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0040486 k( 110) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0040486 k( 111) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040486 k( 112) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040486 k( 113) = ( 0.0166667 0.0000000 0.5000000), wk = 0.0040486 k( 114) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0040486 k( 115) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0040486 k( 116) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0040486 k( 117) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0040486 k( 118) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0040486 k( 119) = ( 0.1166667 0.0000000 0.5000000), wk = 0.0040486 k( 120) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0040486 k( 121) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0040486 k( 122) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0040486 k( 123) = ( 0.1833333 0.0000000 0.5000000), wk = 0.0040486 k( 124) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0040486 k( 125) = ( 0.2166667 0.0000000 0.5000000), wk = 0.0040486 k( 126) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0040486 k( 127) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0040486 k( 128) = ( 0.2666667 -0.0000000 0.5000000), wk = 0.0040486 k( 129) = ( 0.2833333 0.0000000 0.5000000), wk = 0.0040486 k( 130) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0040486 k( 131) = ( 0.3166667 0.0000000 0.5000000), wk = 0.0040486 k( 132) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0040486 k( 133) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0040486 k( 134) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0040486 k( 135) = ( 0.3833333 0.0000000 0.5000000), wk = 0.0040486 k( 136) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0040486 k( 137) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0040486 k( 138) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0040486 k( 139) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0040486 k( 140) = ( 0.4666667 0.0000000 0.5000000), wk = 0.0040486 k( 141) = ( 0.4833333 0.0000000 0.5000000), wk = 0.0040486 k( 142) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040486 k( 143) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040486 k( 144) = ( 0.4907407 0.0185185 0.5000000), wk = 0.0040486 k( 145) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0040486 k( 146) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0040486 k( 147) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0040486 k( 148) = ( 0.4537037 0.0925926 0.5000000), wk = 0.0040486 k( 149) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0040486 k( 150) = ( 0.4351852 0.1296296 0.5000000), wk = 0.0040486 k( 151) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0040486 k( 152) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0040486 k( 153) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0040486 k( 154) = ( 0.3981481 0.2037037 0.5000000), wk = 0.0040486 k( 155) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0040486 k( 156) = ( 0.3796296 0.2407407 0.5000000), wk = 0.0040486 k( 157) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0040486 k( 158) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0040486 k( 159) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0040486 k( 160) = ( 0.3425926 0.3148148 0.5000000), wk = 0.0040486 k( 161) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040486 k( 162) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040486 k( 163) = ( 0.3238095 0.3238095 0.5000000), wk = 0.0040486 k( 164) = ( 0.3142857 0.3142857 0.5000000), wk = 0.0040486 k( 165) = ( 0.3047619 0.3047619 0.5000000), wk = 0.0040486 k( 166) = ( 0.2952381 0.2952381 0.5000000), wk = 0.0040486 k( 167) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0040486 k( 168) = ( 0.2761905 0.2761905 0.5000000), wk = 0.0040486 k( 169) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0040486 k( 170) = ( 0.2571429 0.2571429 0.5000000), wk = 0.0040486 k( 171) = ( 0.2476191 0.2476191 0.5000000), wk = 0.0040486 k( 172) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0040486 k( 173) = ( 0.2285714 0.2285714 0.5000000), wk = 0.0040486 k( 174) = ( 0.2190476 0.2190476 0.5000000), wk = 0.0040486 k( 175) = ( 0.2095238 0.2095238 0.5000000), wk = 0.0040486 k( 176) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0040486 k( 177) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0040486 k( 178) = ( 0.1809524 0.1809524 0.5000000), wk = 0.0040486 k( 179) = ( 0.1714286 0.1714286 0.5000000), wk = 0.0040486 k( 180) = ( 0.1619048 0.1619048 0.5000000), wk = 0.0040486 k( 181) = ( 0.1523809 0.1523810 0.5000000), wk = 0.0040486 k( 182) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0040486 k( 183) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0040486 k( 184) = ( 0.1238095 0.1238095 0.5000000), wk = 0.0040486 k( 185) = ( 0.1142857 0.1142857 0.5000000), wk = 0.0040486 k( 186) = ( 0.1047619 0.1047619 0.5000000), wk = 0.0040486 k( 187) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0040486 k( 188) = ( 0.0857143 0.0857143 0.5000000), wk = 0.0040486 k( 189) = ( 0.0761905 0.0761905 0.5000000), wk = 0.0040486 k( 190) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0040486 k( 191) = ( 0.0571429 0.0571429 0.5000000), wk = 0.0040486 k( 192) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0040486 k( 193) = ( 0.0380952 0.0380952 0.5000000), wk = 0.0040486 k( 194) = ( 0.0285714 0.0285714 0.5000000), wk = 0.0040486 k( 195) = ( 0.0190476 0.0190476 0.5000000), wk = 0.0040486 k( 196) = ( 0.0095238 0.0095238 0.5000000), wk = 0.0040486 k( 197) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040486 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040486 k( 199) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0040486 k( 200) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0040486 k( 201) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0040486 k( 202) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0040486 k( 203) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0040486 k( 204) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0040486 k( 205) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0040486 k( 206) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0040486 k( 207) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0040486 k( 208) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0040486 k( 209) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0040486 k( 210) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0040486 k( 211) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0040486 k( 212) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0040486 k( 213) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0040486 k( 214) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0040486 k( 215) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0040486 k( 216) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0040486 k( 217) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0040486 k( 218) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0040486 k( 219) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0040486 k( 220) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0040486 k( 221) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0040486 k( 222) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040486 k( 223) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040486 k( 224) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0040486 k( 225) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0040486 k( 226) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0040486 k( 227) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0040486 k( 228) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0040486 k( 229) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0040486 k( 230) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0040486 k( 231) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0040486 k( 232) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0040486 k( 233) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0040486 k( 234) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0040486 k( 235) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0040486 k( 236) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0040486 k( 237) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0040486 k( 238) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0040486 k( 239) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0040486 k( 240) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0040486 k( 241) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0040486 k( 242) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0040486 k( 243) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0040486 k( 244) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0040486 k( 245) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0040486 k( 246) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0040486 k( 247) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040486 Dense grid: 143903 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61355 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 216, 58) NL pseudopotentials 0.38 Mb ( 108, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2000) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 216, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.41 Mb ( 232, 2, 58) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./BCl3.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.8 secs Computing kpt #: 2 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.2 secs Computing kpt #: 3 total cpu time spent up to now is 11.2 secs Computing kpt #: 4 total cpu time spent up to now is 13.4 secs Computing kpt #: 5 total cpu time spent up to now is 15.8 secs Computing kpt #: 6 total cpu time spent up to now is 17.3 secs Computing kpt #: 7 total cpu time spent up to now is 18.6 secs Computing kpt #: 8 total cpu time spent up to now is 20.1 secs Computing kpt #: 9 total cpu time spent up to now is 21.4 secs Computing kpt #: 10 total cpu time spent up to now is 22.6 secs Computing kpt #: 11 total cpu time spent up to now is 23.8 secs Computing kpt #: 12 total cpu time spent up to now is 25.0 secs Computing kpt #: 13 total cpu time spent up to now is 26.3 secs Computing kpt #: 14 total cpu time spent up to now is 27.6 secs Computing kpt #: 15 total cpu time spent up to now is 29.0 secs Computing kpt #: 16 total cpu time spent up to now is 30.2 secs Computing kpt #: 17 total cpu time spent up to now is 31.5 secs Computing kpt #: 18 total cpu time spent up to now is 32.7 secs Computing kpt #: 19 total cpu time spent up to now is 36.2 secs Computing kpt #: 20 total cpu time spent up to now is 37.6 secs Computing kpt #: 21 total cpu time spent up to now is 38.8 secs Computing kpt #: 22 total cpu time spent up to now is 40.0 secs Computing kpt #: 23 total cpu time spent up to now is 41.2 secs Computing kpt #: 24 total cpu time spent up to now is 42.5 secs Computing kpt #: 25 total cpu time spent up to now is 43.7 secs Computing kpt #: 26 total cpu time spent up to now is 45.1 secs Computing kpt #: 27 total cpu time spent up to now is 46.3 secs Computing kpt #: 28 total cpu time spent up to now is 47.7 secs Computing kpt #: 29 total cpu time spent up to now is 49.2 secs Computing kpt #: 30 total cpu time spent up to now is 50.8 secs Computing kpt #: 31 total cpu time spent up to now is 52.2 secs Computing kpt #: 32 total cpu time spent up to now is 53.7 secs Computing kpt #: 33 total cpu time spent up to now is 55.0 secs Computing kpt #: 34 total cpu time spent up to now is 56.3 secs Computing kpt #: 35 total cpu time spent up to now is 57.6 secs Computing kpt #: 36 total cpu time spent up to now is 58.9 secs Computing kpt #: 37 total cpu time spent up to now is 60.2 secs Computing kpt #: 38 total cpu time spent up to now is 61.5 secs Computing kpt #: 39 total cpu time spent up to now is 62.7 secs Computing kpt #: 40 total cpu time spent up to now is 63.8 secs Computing kpt #: 41 total cpu time spent up to now is 65.1 secs Computing kpt #: 42 total cpu time spent up to now is 66.5 secs Computing kpt #: 43 total cpu time spent up to now is 67.7 secs Computing kpt #: 44 total cpu time spent up to now is 69.0 secs Computing kpt #: 45 total cpu time spent up to now is 70.2 secs Computing kpt #: 46 total cpu time spent up to now is 71.4 secs Computing kpt #: 47 total cpu time spent up to now is 72.7 secs Computing kpt #: 48 total cpu time spent up to now is 73.9 secs Computing kpt #: 49 total cpu time spent up to now is 75.1 secs Computing kpt #: 50 total cpu time spent up to now is 76.3 secs Computing kpt #: 51 total cpu time spent up to now is 77.5 secs Computing kpt #: 52 total cpu time spent up to now is 78.8 secs Computing kpt #: 53 total cpu time spent up to now is 80.0 secs Computing kpt #: 54 total cpu time spent up to now is 81.2 secs Computing kpt #: 55 total cpu time spent up to now is 82.5 secs Computing kpt #: 56 total cpu time spent up to now is 83.8 secs Computing kpt #: 57 total cpu time spent up to now is 85.0 secs Computing kpt #: 58 total cpu time spent up to now is 86.3 secs Computing kpt #: 59 total cpu time spent up to now is 87.6 secs Computing kpt #: 60 total cpu time spent up to now is 88.9 secs Computing kpt #: 61 total cpu time spent up to now is 90.8 secs Computing kpt #: 62 total cpu time spent up to now is 92.0 secs Computing kpt #: 63 total cpu time spent up to now is 93.3 secs Computing kpt #: 64 total cpu time spent up to now is 94.6 secs Computing kpt #: 65 total cpu time spent up to now is 95.9 secs Computing kpt #: 66 total cpu time spent up to now is 97.1 secs Computing kpt #: 67 total cpu time spent up to now is 98.2 secs Computing kpt #: 68 total cpu time spent up to now is 99.2 secs Computing kpt #: 69 total cpu time spent up to now is 100.3 secs Computing kpt #: 70 total cpu time spent up to now is 101.4 secs Computing kpt #: 71 total cpu time spent up to now is 102.5 secs Computing kpt #: 72 total cpu time spent up to now is 103.7 secs Computing kpt #: 73 total cpu time spent up to now is 105.0 secs Computing kpt #: 74 total cpu time spent up to now is 106.3 secs Computing kpt #: 75 total cpu time spent up to now is 107.5 secs Computing kpt #: 76 total cpu time spent up to now is 108.6 secs Computing kpt #: 77 total cpu time spent up to now is 109.8 secs Computing kpt #: 78 total cpu time spent up to now is 110.9 secs Computing kpt #: 79 total cpu time spent up to now is 112.3 secs Computing kpt #: 80 total cpu time spent up to now is 113.8 secs Computing kpt #: 81 total cpu time spent up to now is 115.7 secs Computing kpt #: 82 total cpu time spent up to now is 118.0 secs Computing kpt #: 83 total cpu time spent up to now is 119.8 secs Computing kpt #: 84 total cpu time spent up to now is 122.4 secs Computing kpt #: 85 total cpu time spent up to now is 124.7 secs Computing kpt #: 86 total cpu time spent up to now is 127.5 secs Computing kpt #: 87 total cpu time spent up to now is 130.9 secs Computing kpt #: 88 total cpu time spent up to now is 134.2 secs Computing kpt #: 89 total cpu time spent up to now is 136.6 secs Computing kpt #: 90 total cpu time spent up to now is 139.1 secs Computing kpt #: 91 total cpu time spent up to now is 141.6 secs Computing kpt #: 92 total cpu time spent up to now is 143.9 secs Computing kpt #: 93 total cpu time spent up to now is 146.1 secs Computing kpt #: 94 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.4 secs Computing kpt #: 95 total cpu time spent up to now is 151.3 secs Computing kpt #: 96 total cpu time spent up to now is 153.2 secs Computing kpt #: 97 total cpu time spent up to now is 155.5 secs Computing kpt #: 98 total cpu time spent up to now is 157.9 secs Computing kpt #: 99 total cpu time spent up to now is 160.4 secs Computing kpt #: 100 total cpu time spent up to now is 162.6 secs Computing kpt #: 101 total cpu time spent up to now is 165.1 secs Computing kpt #: 102 total cpu time spent up to now is 166.9 secs Computing kpt #: 103 total cpu time spent up to now is 168.6 secs Computing kpt #: 104 total cpu time spent up to now is 170.7 secs Computing kpt #: 105 total cpu time spent up to now is 173.0 secs Computing kpt #: 106 total cpu time spent up to now is 175.1 secs Computing kpt #: 107 total cpu time spent up to now is 177.1 secs Computing kpt #: 108 total cpu time spent up to now is 178.6 secs Computing kpt #: 109 total cpu time spent up to now is 180.7 secs Computing kpt #: 110 total cpu time spent up to now is 182.4 secs Computing kpt #: 111 total cpu time spent up to now is 183.8 secs Computing kpt #: 112 total cpu time spent up to now is 185.1 secs Computing kpt #: 113 total cpu time spent up to now is 186.6 secs Computing kpt #: 114 total cpu time spent up to now is 188.1 secs Computing kpt #: 115 total cpu time spent up to now is 189.6 secs Computing kpt #: 116 total cpu time spent up to now is 191.8 secs Computing kpt #: 117 total cpu time spent up to now is 193.5 secs Computing kpt #: 118 total cpu time spent up to now is 195.8 secs Computing kpt #: 119 total cpu time spent up to now is 197.3 secs Computing kpt #: 120 total cpu time spent up to now is 198.9 secs Computing kpt #: 121 total cpu time spent up to now is 200.5 secs Computing kpt #: 122 total cpu time spent up to now is 203.0 secs Computing kpt #: 123 total cpu time spent up to now is 204.6 secs Computing kpt #: 124 total cpu time spent up to now is 206.0 secs Computing kpt #: 125 total cpu time spent up to now is 207.4 secs Computing kpt #: 126 total cpu time spent up to now is 208.8 secs Computing kpt #: 127 total cpu time spent up to now is 210.0 secs Computing kpt #: 128 total cpu time spent up to now is 211.3 secs Computing kpt #: 129 total cpu time spent up to now is 212.7 secs Computing kpt #: 130 total cpu time spent up to now is 214.3 secs Computing kpt #: 131 total cpu time spent up to now is 215.6 secs Computing kpt #: 132 total cpu time spent up to now is 217.4 secs Computing kpt #: 133 total cpu time spent up to now is 218.9 secs Computing kpt #: 134 total cpu time spent up to now is 220.3 secs Computing kpt #: 135 total cpu time spent up to now is 222.0 secs Computing kpt #: 136 total cpu time spent up to now is 223.7 secs Computing kpt #: 137 total cpu time spent up to now is 224.9 secs Computing kpt #: 138 total cpu time spent up to now is 226.2 secs Computing kpt #: 139 total cpu time spent up to now is 228.1 secs Computing kpt #: 140 total cpu time spent up to now is 229.5 secs Computing kpt #: 141 total cpu time spent up to now is 230.8 secs Computing kpt #: 142 total cpu time spent up to now is 232.0 secs Computing kpt #: 143 total cpu time spent up to now is 233.2 secs Computing kpt #: 144 total cpu time spent up to now is 234.3 secs Computing kpt #: 145 total cpu time spent up to now is 235.5 secs Computing kpt #: 146 total cpu time spent up to now is 236.7 secs Computing kpt #: 147 total cpu time spent up to now is 237.9 secs Computing kpt #: 148 total cpu time spent up to now is 239.2 secs Computing kpt #: 149 total cpu time spent up to now is 240.5 secs Computing kpt #: 150 total cpu time spent up to now is 241.9 secs Computing kpt #: 151 total cpu time spent up to now is 244.1 secs Computing kpt #: 152 total cpu time spent up to now is 246.3 secs Computing kpt #: 153 total cpu time spent up to now is 248.7 secs Computing kpt #: 154 total cpu time spent up to now is 251.3 secs Computing kpt #: 155 total cpu time spent up to now is 253.0 secs Computing kpt #: 156 total cpu time spent up to now is 255.1 secs Computing kpt #: 157 total cpu time spent up to now is 257.0 secs Computing kpt #: 158 total cpu time spent up to now is 258.4 secs Computing kpt #: 159 total cpu time spent up to now is 260.2 secs Computing kpt #: 160 total cpu time spent up to now is 262.0 secs Computing kpt #: 161 total cpu time spent up to now is 263.4 secs Computing kpt #: 162 total cpu time spent up to now is 264.8 secs Computing kpt #: 163 total cpu time spent up to now is 266.6 secs Computing kpt #: 164 total cpu time spent up to now is 268.4 secs Computing kpt #: 165 total cpu time spent up to now is 270.2 secs Computing kpt #: 166 total cpu time spent up to now is 271.9 secs Computing kpt #: 167 total cpu time spent up to now is 273.6 secs Computing kpt #: 168 total cpu time spent up to now is 275.4 secs Computing kpt #: 169 total cpu time spent up to now is 277.5 secs Computing kpt #: 170 total cpu time spent up to now is 278.9 secs Computing kpt #: 171 total cpu time spent up to now is 280.5 secs Computing kpt #: 172 total cpu time spent up to now is 282.1 secs Computing kpt #: 173 total cpu time spent up to now is 283.4 secs Computing kpt #: 174 total cpu time spent up to now is 285.1 secs Computing kpt #: 175 total cpu time spent up to now is 286.6 secs Computing kpt #: 176 total cpu time spent up to now is 287.9 secs Computing kpt #: 177 total cpu time spent up to now is 289.8 secs Computing kpt #: 178 total cpu time spent up to now is 291.4 secs Computing kpt #: 179 total cpu time spent up to now is 293.0 secs Computing kpt #: 180 total cpu time spent up to now is 294.6 secs Computing kpt #: 181 total cpu time spent up to now is 296.1 secs Computing kpt #: 182 total cpu time spent up to now is 297.4 secs Computing kpt #: 183 total cpu time spent up to now is 298.8 secs Computing kpt #: 184 total cpu time spent up to now is 300.2 secs Computing kpt #: 185 total cpu time spent up to now is 301.6 secs Computing kpt #: 186 total cpu time spent up to now is 302.9 secs Computing kpt #: 187 total cpu time spent up to now is 304.2 secs Computing kpt #: 188 total cpu time spent up to now is 305.4 secs Computing kpt #: 189 total cpu time spent up to now is 306.8 secs Computing kpt #: 190 total cpu time spent up to now is 308.1 secs Computing kpt #: 191 total cpu time spent up to now is 309.4 secs Computing kpt #: 192 total cpu time spent up to now is 310.8 secs Computing kpt #: 193 total cpu time spent up to now is 312.1 secs Computing kpt #: 194 total cpu time spent up to now is 313.4 secs Computing kpt #: 195 total cpu time spent up to now is 314.9 secs Computing kpt #: 196 total cpu time spent up to now is 316.4 secs Computing kpt #: 197 total cpu time spent up to now is 317.7 secs Computing kpt #: 198 total cpu time spent up to now is 319.1 secs Computing kpt #: 199 total cpu time spent up to now is 320.5 secs Computing kpt #: 200 total cpu time spent up to now is 321.9 secs Computing kpt #: 201 total cpu time spent up to now is 323.5 secs Computing kpt #: 202 total cpu time spent up to now is 324.8 secs Computing kpt #: 203 total cpu time spent up to now is 326.1 secs Computing kpt #: 204 total cpu time spent up to now is 327.3 secs Computing kpt #: 205 total cpu time spent up to now is 328.6 secs Computing kpt #: 206 total cpu time spent up to now is 329.9 secs Computing kpt #: 207 total cpu time spent up to now is 331.2 secs Computing kpt #: 208 total cpu time spent up to now is 332.4 secs Computing kpt #: 209 total cpu time spent up to now is 333.7 secs Computing kpt #: 210 total cpu time spent up to now is 335.1 secs Computing kpt #: 211 total cpu time spent up to now is 336.5 secs Computing kpt #: 212 total cpu time spent up to now is 337.8 secs Computing kpt #: 213 total cpu time spent up to now is 339.1 secs Computing kpt #: 214 total cpu time spent up to now is 340.4 secs Computing kpt #: 215 total cpu time spent up to now is 341.7 secs Computing kpt #: 216 total cpu time spent up to now is 342.9 secs Computing kpt #: 217 total cpu time spent up to now is 344.3 secs Computing kpt #: 218 total cpu time spent up to now is 345.8 secs Computing kpt #: 219 total cpu time spent up to now is 347.1 secs Computing kpt #: 220 total cpu time spent up to now is 348.3 secs Computing kpt #: 221 total cpu time spent up to now is 349.5 secs Computing kpt #: 222 total cpu time spent up to now is 350.8 secs Computing kpt #: 223 total cpu time spent up to now is 352.0 secs Computing kpt #: 224 total cpu time spent up to now is 353.3 secs Computing kpt #: 225 total cpu time spent up to now is 354.5 secs Computing kpt #: 226 total cpu time spent up to now is 355.6 secs Computing kpt #: 227 total cpu time spent up to now is 356.8 secs Computing kpt #: 228 total cpu time spent up to now is 358.1 secs Computing kpt #: 229 total cpu time spent up to now is 359.4 secs Computing kpt #: 230 total cpu time spent up to now is 360.7 secs Computing kpt #: 231 total cpu time spent up to now is 362.0 secs Computing kpt #: 232 total cpu time spent up to now is 363.3 secs Computing kpt #: 233 total cpu time spent up to now is 364.6 secs Computing kpt #: 234 total cpu time spent up to now is 365.9 secs Computing kpt #: 235 total cpu time spent up to now is 367.2 secs Computing kpt #: 236 total cpu time spent up to now is 368.5 secs Computing kpt #: 237 total cpu time spent up to now is 369.8 secs Computing kpt #: 238 total cpu time spent up to now is 371.1 secs Computing kpt #: 239 total cpu time spent up to now is 372.4 secs Computing kpt #: 240 total cpu time spent up to now is 373.8 secs Computing kpt #: 241 total cpu time spent up to now is 375.1 secs Computing kpt #: 242 total cpu time spent up to now is 376.5 secs Computing kpt #: 243 total cpu time spent up to now is 377.9 secs Computing kpt #: 244 total cpu time spent up to now is 379.2 secs Computing kpt #: 245 total cpu time spent up to now is 380.6 secs Computing kpt #: 246 total cpu time spent up to now is 382.4 secs Computing kpt #: 247 total cpu time spent up to now is 383.8 secs ethr = 2.08E-08, avg # of iterations = 34.3 total cpu time spent up to now is 383.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3536 -14.3536 -14.0745 -14.0745 -13.5088 -13.5088 -13.5088 -13.5088 -13.4936 -13.4936 -13.4936 -13.4936 -5.8617 -5.8617 -5.6287 -5.6287 -3.5746 -3.5746 -3.5425 -3.5425 -3.5345 -3.5345 -3.5025 -3.5025 -2.9978 -2.9978 -1.6847 -1.6847 -1.4621 -1.4621 -1.1317 -1.1317 -1.1200 -1.1200 -1.1173 -1.1173 -1.0584 -1.0584 -1.0543 -1.0543 -0.7182 -0.7182 -0.6509 -0.6509 -0.6072 -0.6072 -0.5447 -0.5447 2.8041 2.8041 3.2490 3.2490 3.6101 3.6101 3.6992 3.6992 6.4330 6.4330 k = 0.0167 0.0096-0.0000 ( 7739 PWs) bands (ev): -14.3531 -14.3531 -14.0742 -14.0742 -13.5097 -13.5097 -13.5095 -13.5095 -13.4935 -13.4935 -13.4933 -13.4933 -5.8615 -5.8615 -5.6288 -5.6288 -3.5742 -3.5742 -3.5428 -3.5428 -3.5331 -3.5331 -3.5018 -3.5018 -2.9970 -2.9970 -1.6835 -1.6835 -1.4611 -1.4611 -1.1469 -1.1469 -1.1236 -1.1236 -1.1094 -1.1094 -1.0534 -1.0534 -1.0498 -1.0498 -0.7196 -0.7196 -0.6525 -0.6525 -0.6087 -0.6087 -0.5463 -0.5463 2.8050 2.8050 3.2509 3.2509 3.6099 3.6099 3.6997 3.6997 6.4317 6.4317 k = 0.0333 0.0192-0.0000 ( 7733 PWs) bands (ev): -14.3517 -14.3517 -14.0732 -14.0732 -13.5121 -13.5121 -13.5113 -13.5113 -13.4931 -13.4931 -13.4925 -13.4925 -5.8609 -5.8609 -5.6290 -5.6290 -3.5729 -3.5729 -3.5431 -3.5431 -3.5294 -3.5294 -3.4998 -3.4998 -2.9945 -2.9945 -1.6796 -1.6796 -1.4581 -1.4581 -1.1707 -1.1707 -1.1355 -1.1355 -1.1020 -1.1020 -1.0408 -1.0408 -1.0382 -1.0382 -0.7240 -0.7240 -0.6570 -0.6570 -0.6133 -0.6133 -0.5508 -0.5508 2.8076 2.8076 3.2564 3.2564 3.6096 3.6096 3.7011 3.7011 6.4272 6.4272 k = 0.0500 0.0289-0.0000 ( 7735 PWs) bands (ev): -14.3494 -14.3494 -14.0716 -14.0716 -13.5158 -13.5158 -13.5140 -13.5140 -13.4928 -13.4928 -13.4915 -13.4915 -5.8598 -5.8598 -5.6295 -5.6295 -3.5715 -3.5715 -3.5426 -3.5426 -3.5241 -3.5241 -3.4960 -3.4960 -2.9905 -2.9905 -1.6734 -1.6734 -1.4532 -1.4532 -1.1976 -1.1976 -1.1505 -1.1505 -1.0983 -1.0983 -1.0255 -1.0255 -1.0222 -1.0222 -0.7321 -0.7321 -0.6636 -0.6636 -0.6220 -0.6220 -0.5571 -0.5571 2.8120 2.8120 3.2654 3.2654 3.6090 3.6090 3.7034 3.7034 6.4190 6.4190 k = 0.0667 0.0385-0.0000 ( 7727 PWs) bands (ev): -14.3462 -14.3462 -14.0694 -14.0694 -13.5204 -13.5204 -13.5174 -13.5174 -13.4929 -13.4929 -13.4905 -13.4905 -5.8582 -5.8582 -5.6301 -5.6301 -3.5707 -3.5707 -3.5406 -3.5406 -3.5176 -3.5176 -3.4899 -3.4899 -2.9848 -2.9848 -1.6648 -1.6648 -1.4466 -1.4466 -1.2266 -1.2266 -1.1667 -1.1667 -1.0965 -1.0965 -1.0096 -1.0096 -1.0043 -1.0043 -0.7447 -0.7447 -0.6720 -0.6720 -0.6352 -0.6352 -0.5637 -0.5637 2.8180 2.8180 3.2776 3.2776 3.6082 3.6082 3.7063 3.7063 6.4078 6.4078 k = 0.0833 0.0481-0.0000 ( 7709 PWs) bands (ev): -14.3421 -14.3421 -14.0665 -14.0665 -13.5260 -13.5260 -13.5211 -13.5211 -13.4935 -13.4935 -13.4898 -13.4898 -5.8563 -5.8563 -5.6308 -5.6308 -3.5709 -3.5709 -3.5374 -3.5374 -3.5099 -3.5099 -3.4809 -3.4809 -2.9775 -2.9775 -1.6540 -1.6540 -1.4383 -1.4383 -1.2572 -1.2572 -1.1834 -1.1834 -1.0956 -1.0956 -0.9936 -0.9936 -0.9861 -0.9861 -0.7624 -0.7624 -0.6831 -0.6831 -0.6514 -0.6514 -0.5697 -0.5697 2.8257 2.8257 3.2925 3.2925 3.6071 3.6071 3.7096 3.7096 6.3943 6.3943 k = 0.1000 0.0577-0.0000 ( 7709 PWs) bands (ev): -14.3371 -14.3371 -14.0631 -14.0631 -13.5323 -13.5323 -13.5252 -13.5252 -13.4946 -13.4946 -13.4893 -13.4893 -5.8539 -5.8539 -5.6317 -5.6317 -3.5722 -3.5722 -3.5337 -3.5337 -3.5006 -3.5006 -3.4690 -3.4690 -2.9687 -2.9687 -1.6412 -1.6412 -1.4287 -1.4287 -1.2891 -1.2891 -1.2002 -1.2002 -1.0951 -1.0951 -0.9777 -0.9777 -0.9685 -0.9685 -0.7851 -0.7851 -0.7017 -0.7017 -0.6651 -0.6651 -0.5750 -0.5750 2.8350 2.8350 3.3098 3.3098 3.6057 3.6057 3.7131 3.7131 6.3791 6.3791 k = 0.1167 0.0674-0.0000 ( 7707 PWs) bands (ev): -14.3312 -14.3312 -14.0591 -14.0591 -13.5394 -13.5394 -13.5296 -13.5296 -13.4962 -13.4962 -13.4890 -13.4890 -5.8510 -5.8510 -5.6326 -5.6326 -3.5741 -3.5741 -3.5302 -3.5302 -3.4891 -3.4891 -3.4545 -3.4545 -2.9582 -2.9582 -1.6268 -1.6268 -1.4182 -1.4182 -1.3222 -1.3222 -1.2169 -1.2169 -1.0948 -1.0948 -0.9622 -0.9622 -0.9516 -0.9516 -0.8123 -0.8123 -0.7298 -0.7298 -0.6732 -0.6732 -0.5797 -0.5797 2.8458 2.8458 3.3288 3.3288 3.6041 3.6041 3.7163 3.7163 6.3625 6.3625 k = 0.1333 0.0770-0.0000 ( 7719 PWs) bands (ev): -14.3245 -14.3245 -14.0546 -14.0546 -13.5472 -13.5472 -13.5342 -13.5342 -13.4984 -13.4984 -13.4891 -13.4891 -5.8477 -5.8477 -5.6335 -5.6335 -3.5764 -3.5764 -3.5273 -3.5273 -3.4752 -3.4752 -3.4377 -3.4377 -2.9462 -2.9462 -1.6110 -1.6110 -1.4076 -1.4076 -1.3557 -1.3557 -1.2333 -1.2333 -1.0948 -1.0948 -0.9475 -0.9475 -0.9358 -0.9358 -0.8434 -0.8434 -0.7642 -0.7642 -0.6779 -0.6779 -0.5840 -0.5840 2.8580 2.8580 3.3491 3.3491 3.6021 3.6021 3.7191 3.7191 6.3450 6.3450 k = 0.1500 0.0866-0.0000 ( 7707 PWs) bands (ev): -14.3169 -14.3169 -14.0496 -14.0496 -13.5556 -13.5556 -13.5389 -13.5389 -13.5012 -13.5012 -13.4894 -13.4894 -5.8440 -5.8440 -5.6345 -5.6345 -3.5789 -3.5789 -3.5248 -3.5248 -3.4593 -3.4593 -3.4190 -3.4190 -2.9326 -2.9326 -1.5942 -1.5942 -1.4040 -1.4040 -1.3827 -1.3827 -1.2493 -1.2493 -1.0948 -1.0948 -0.9340 -0.9340 -0.9216 -0.9216 -0.8771 -0.8771 -0.8021 -0.8021 -0.6807 -0.6807 -0.5880 -0.5880 2.8715 2.8715 3.3700 3.3700 3.5999 3.5999 3.7211 3.7211 6.3269 6.3269 k = 0.1667 0.0962-0.0000 ( 7702 PWs) bands (ev): -14.3085 -14.3085 -14.0441 -14.0441 -13.5646 -13.5646 -13.5438 -13.5438 -13.5046 -13.5046 -13.4900 -13.4900 -5.8399 -5.8399 -5.6354 -5.6354 -3.5811 -3.5811 -3.5225 -3.5225 -3.4415 -3.4415 -3.3990 -3.3990 -2.9176 -2.9176 -1.5770 -1.5770 -1.4319 -1.4319 -1.3787 -1.3787 -1.2649 -1.2649 -1.0950 -1.0950 -0.9254 -0.9254 -0.9183 -0.9183 -0.9023 -0.9023 -0.8399 -0.8399 -0.6822 -0.6822 -0.5917 -0.5917 2.8863 2.8863 3.3909 3.3909 3.5972 3.5972 3.7220 3.7220 6.3086 6.3086 k = 0.1833 0.1058-0.0000 ( 7704 PWs) bands (ev): -14.2994 -14.2994 -14.0382 -14.0382 -13.5742 -13.5742 -13.5487 -13.5487 -13.5085 -13.5085 -13.4909 -13.4909 -5.8354 -5.8354 -5.6362 -5.6362 -3.5831 -3.5831 -3.5203 -3.5203 -3.4224 -3.4224 -3.3778 -3.3778 -2.9010 -2.9010 -1.5608 -1.5608 -1.4665 -1.4665 -1.3682 -1.3682 -1.2797 -1.2797 -1.0953 -1.0953 -0.9564 -0.9564 -0.9245 -0.9245 -0.8952 -0.8952 -0.8662 -0.8662 -0.6824 -0.6824 -0.5949 -0.5949 2.9021 2.9021 3.4114 3.4114 3.5942 3.5942 3.7216 3.7216 6.2904 6.2904 k = 0.2000 0.1155-0.0000 ( 7688 PWs) bands (ev): -14.2895 -14.2895 -14.0321 -14.0321 -13.5842 -13.5842 -13.5537 -13.5537 -13.5130 -13.5130 -13.4919 -13.4919 -5.8305 -5.8305 -5.6370 -5.6370 -3.5847 -3.5847 -3.5178 -3.5178 -3.4023 -3.4023 -3.3558 -3.3558 -2.8829 -2.8829 -1.5505 -1.5505 -1.4967 -1.4967 -1.3581 -1.3581 -1.2935 -1.2935 -1.0958 -1.0958 -0.9962 -0.9962 -0.9542 -0.9542 -0.8857 -0.8857 -0.8667 -0.8667 -0.6813 -0.6813 -0.5977 -0.5977 2.9189 2.9189 3.4309 3.4309 3.5909 3.5909 3.7196 3.7196 6.2726 6.2726 k = 0.2167 0.1251-0.0000 ( 7668 PWs) bands (ev): -14.2789 -14.2789 -14.0256 -14.0256 -13.5947 -13.5947 -13.5587 -13.5587 -13.5181 -13.5181 -13.4932 -13.4932 -5.8252 -5.8252 -5.6376 -5.6376 -3.5858 -3.5858 -3.5151 -3.5151 -3.3815 -3.3815 -3.3335 -3.3335 -2.8634 -2.8634 -1.5640 -1.5640 -1.5044 -1.5044 -1.3501 -1.3501 -1.3056 -1.3056 -1.0967 -1.0967 -1.0372 -1.0372 -0.9959 -0.9959 -0.8753 -0.8753 -0.8573 -0.8573 -0.6788 -0.6788 -0.5999 -0.5999 2.9365 2.9365 3.4491 3.4491 3.5871 3.5871 3.7160 3.7160 6.2553 6.2553 k = 0.2333 0.1347-0.0000 ( 7672 PWs) bands (ev): -14.2676 -14.2676 -14.0190 -14.0190 -13.6055 -13.6055 -13.5636 -13.5636 -13.5236 -13.5236 -13.4945 -13.4945 -5.8197 -5.8197 -5.6382 -5.6382 -3.5863 -3.5863 -3.5119 -3.5119 -3.3604 -3.3604 -3.3110 -3.3110 -2.8425 -2.8425 -1.5980 -1.5980 -1.4932 -1.4932 -1.3464 -1.3464 -1.3143 -1.3143 -1.0988 -1.0988 -1.0782 -1.0782 -1.0392 -1.0392 -0.8649 -0.8649 -0.8463 -0.8463 -0.6749 -0.6749 -0.6013 -0.6013 2.9548 2.9548 3.4655 3.4655 3.5829 3.5829 3.7106 3.7106 6.2387 6.2387 k = 0.2500 0.1443-0.0000 ( 7672 PWs) bands (ev): -14.2556 -14.2556 -14.0123 -14.0123 -13.6166 -13.6166 -13.5685 -13.5685 -13.5296 -13.5296 -13.4960 -13.4960 -5.8140 -5.8140 -5.6386 -5.6386 -3.5861 -3.5861 -3.5082 -3.5082 -3.3392 -3.3392 -3.2889 -3.2889 -2.8203 -2.8203 -1.6369 -1.6369 -1.4789 -1.4789 -1.3495 -1.3495 -1.3175 -1.3175 -1.1195 -1.1195 -1.1066 -1.1066 -1.0760 -1.0760 -0.8551 -0.8551 -0.8354 -0.8354 -0.6696 -0.6696 -0.6016 -0.6016 2.9736 2.9736 3.4800 3.4800 3.5783 3.5783 3.7035 3.7035 6.2229 6.2229 k = 0.2667 0.1540-0.0000 ( 7668 PWs) bands (ev): -14.2432 -14.2432 -14.0056 -14.0056 -13.6277 -13.6277 -13.5734 -13.5734 -13.5360 -13.5360 -13.4976 -13.4976 -5.8080 -5.8080 -5.6389 -5.6389 -3.5852 -3.5852 -3.5040 -3.5040 -3.3183 -3.3183 -3.2673 -3.2673 -2.7968 -2.7968 -1.6774 -1.6774 -1.4653 -1.4653 -1.3575 -1.3575 -1.3176 -1.3176 -1.1589 -1.1589 -1.1373 -1.1373 -1.0895 -1.0895 -0.8458 -0.8458 -0.8250 -0.8250 -0.6629 -0.6629 -0.6009 -0.6009 2.9928 2.9928 3.4924 3.4924 3.5733 3.5733 3.6947 3.6947 6.2078 6.2078 k = 0.2833 0.1636-0.0000 ( 7668 PWs) bands (ev): -14.2301 -14.2301 -13.9991 -13.9991 -13.6388 -13.6388 -13.5781 -13.5781 -13.5428 -13.5428 -13.4992 -13.4992 -5.8020 -5.8020 -5.6391 -5.6391 -3.5835 -3.5835 -3.4992 -3.4992 -3.2981 -3.2981 -3.2466 -3.2466 -2.7720 -2.7720 -1.7187 -1.7187 -1.4536 -1.4536 -1.3670 -1.3670 -1.3183 -1.3183 -1.1964 -1.1964 -1.1759 -1.1759 -1.0923 -1.0923 -0.8373 -0.8373 -0.8150 -0.8150 -0.6549 -0.6549 -0.5988 -0.5988 3.0122 3.0122 3.5026 3.5026 3.5680 3.5680 3.6845 3.6845 6.1935 6.1935 k = 0.3000 0.1732-0.0000 ( 7660 PWs) bands (ev): -14.2167 -14.2167 -13.9930 -13.9930 -13.6498 -13.6498 -13.5828 -13.5828 -13.5498 -13.5498 -13.5009 -13.5009 -5.7959 -5.7959 -5.6392 -5.6392 -3.5812 -3.5812 -3.4938 -3.4938 -3.2787 -3.2787 -3.2271 -3.2271 -2.7460 -2.7460 -1.7604 -1.7604 -1.4446 -1.4446 -1.3764 -1.3764 -1.3222 -1.3222 -1.2308 -1.2308 -1.2126 -1.2126 -1.0934 -1.0934 -0.8293 -0.8293 -0.8058 -0.8058 -0.6459 -0.6459 -0.5953 -0.5953 3.0317 3.0317 3.5106 3.5106 3.5622 3.5622 3.6728 3.6728 6.1799 6.1799 k = 0.3167 0.1828-0.0000 ( 7656 PWs) bands (ev): -14.2028 -14.2028 -13.9874 -13.9874 -13.6604 -13.6604 -13.5875 -13.5875 -13.5569 -13.5569 -13.5025 -13.5025 -5.7898 -5.7898 -5.6392 -5.6392 -3.5783 -3.5783 -3.4878 -3.4878 -3.2605 -3.2605 -3.2091 -3.2091 -2.7190 -2.7190 -1.8022 -1.8022 -1.4391 -1.4391 -1.3852 -1.3852 -1.3310 -1.3310 -1.2611 -1.2611 -1.2445 -1.2445 -1.0941 -1.0941 -0.8220 -0.8220 -0.7971 -0.7971 -0.6363 -0.6363 -0.5902 -0.5902 3.0510 3.0510 3.5166 3.5166 3.5561 3.5561 3.6602 3.6602 6.1668 6.1668 k = 0.3333 0.1925-0.0000 ( 7660 PWs) bands (ev): -14.1887 -14.1887 -13.9825 -13.9825 -13.6704 -13.6704 -13.5921 -13.5921 -13.5641 -13.5641 -13.5041 -13.5041 -5.7838 -5.7838 -5.6391 -5.6391 -3.5747 -3.5747 -3.4813 -3.4813 -3.2437 -3.2437 -3.1929 -3.1929 -2.6910 -2.6910 -1.8440 -1.8440 -1.4378 -1.4378 -1.3935 -1.3935 -1.3454 -1.3454 -1.2874 -1.2874 -1.2687 -1.2687 -1.0946 -1.0946 -0.8153 -0.8153 -0.7892 -0.7892 -0.6265 -0.6265 -0.5836 -0.5836 3.0700 3.0700 3.5207 3.5207 3.5498 3.5498 3.6467 3.6467 6.1543 6.1543 k = 0.3500 0.2021-0.0000 ( 7650 PWs) bands (ev): -14.1743 -14.1743 -13.9785 -13.9785 -13.6796 -13.6796 -13.5968 -13.5968 -13.5710 -13.5710 -13.5056 -13.5056 -5.7781 -5.7781 -5.6390 -5.6390 -3.5708 -3.5708 -3.4744 -3.4744 -3.2285 -3.2285 -3.1785 -3.1785 -2.6622 -2.6622 -1.8855 -1.8855 -1.4410 -1.4410 -1.4020 -1.4020 -1.3632 -1.3632 -1.3103 -1.3103 -1.2849 -1.2849 -1.0950 -1.0950 -0.8092 -0.8092 -0.7820 -0.7820 -0.6169 -0.6169 -0.5754 -0.5754 3.0884 3.0884 3.5231 3.5231 3.5434 3.5434 3.6328 3.6328 6.1425 6.1425 k = 0.3667 0.2117-0.0000 ( 7656 PWs) bands (ev): -14.1599 -14.1599 -13.9757 -13.9757 -13.6879 -13.6879 -13.6017 -13.6017 -13.5775 -13.5775 -13.5071 -13.5071 -5.7726 -5.7726 -5.6388 -5.6388 -3.5664 -3.5664 -3.4673 -3.4673 -3.2150 -3.2150 -3.1661 -3.1661 -2.6327 -2.6327 -1.9265 -1.9265 -1.4486 -1.4486 -1.4114 -1.4114 -1.3810 -1.3810 -1.3284 -1.3284 -1.2962 -1.2962 -1.0954 -1.0954 -0.8037 -0.8037 -0.7754 -0.7754 -0.6078 -0.6078 -0.5662 -0.5662 3.1060 3.1060 3.5241 3.5241 3.5371 3.5371 3.6188 3.6188 6.1314 6.1314 k = 0.3833 0.2213-0.0000 ( 7664 PWs) bands (ev): -14.1456 -14.1456 -13.9741 -13.9741 -13.6949 -13.6949 -13.6069 -13.6069 -13.5832 -13.5832 -13.5084 -13.5084 -5.7675 -5.7675 -5.6386 -5.6386 -3.5619 -3.5619 -3.4601 -3.4601 -3.2032 -3.2032 -3.1558 -3.1558 -2.6029 -2.6029 -1.9666 -1.9666 -1.4599 -1.4599 -1.4210 -1.4210 -1.3970 -1.3970 -1.3416 -1.3416 -1.3052 -1.3052 -1.0957 -1.0957 -0.7988 -0.7988 -0.7696 -0.7696 -0.5994 -0.5994 -0.5563 -0.5563 3.1226 3.1226 3.5235 3.5235 3.5315 3.5315 3.6050 3.6050 6.1212 6.1212 k = 0.4000 0.2309-0.0000 ( 7648 PWs) bands (ev): -14.1315 -14.1315 -13.9740 -13.9740 -13.7006 -13.7006 -13.6125 -13.6125 -13.5881 -13.5881 -13.5096 -13.5096 -5.7629 -5.7629 -5.6384 -5.6384 -3.5574 -3.5574 -3.4531 -3.4531 -3.1933 -3.1933 -3.1474 -3.1474 -2.5730 -2.5730 -2.0055 -2.0055 -1.4734 -1.4734 -1.4296 -1.4296 -1.4110 -1.4110 -1.3508 -1.3508 -1.3129 -1.3129 -1.0960 -1.0960 -0.7945 -0.7945 -0.7646 -0.7646 -0.5916 -0.5916 -0.5463 -0.5463 3.1380 3.1380 3.5204 3.5204 3.5280 3.5280 3.5918 3.5918 6.1121 6.1121 k = 0.4167 0.2406-0.0000 ( 7660 PWs) bands (ev): -14.1180 -14.1180 -13.9753 -13.9753 -13.7050 -13.7050 -13.6181 -13.6181 -13.5920 -13.5920 -13.5106 -13.5106 -5.7588 -5.7588 -5.6383 -5.6383 -3.5531 -3.5531 -3.4464 -3.4464 -3.1851 -3.1851 -3.1409 -3.1409 -2.5436 -2.5436 -2.0426 -2.0426 -1.4870 -1.4870 -1.4369 -1.4369 -1.4227 -1.4227 -1.3576 -1.3576 -1.3194 -1.3194 -1.0962 -1.0962 -0.7909 -0.7909 -0.7602 -0.7602 -0.5848 -0.5848 -0.5369 -0.5369 3.1517 3.1517 3.5154 3.5154 3.5266 3.5266 3.5795 3.5795 6.1042 6.1042 k = 0.4333 0.2502-0.0000 ( 7650 PWs) bands (ev): -14.1053 -14.1053 -13.9778 -13.9778 -13.7080 -13.7080 -13.6236 -13.6236 -13.5950 -13.5950 -13.5115 -13.5115 -5.7554 -5.7554 -5.6381 -5.6381 -3.5493 -3.5493 -3.4405 -3.4405 -3.1786 -3.1786 -3.1361 -3.1361 -2.5155 -2.5155 -2.0771 -2.0771 -1.4992 -1.4992 -1.4430 -1.4430 -1.4319 -1.4319 -1.3632 -1.3632 -1.3248 -1.3248 -1.0964 -1.0964 -0.7879 -0.7879 -0.7567 -0.7567 -0.5788 -0.5788 -0.5285 -0.5285 3.1635 3.1635 3.5103 3.5103 3.5260 3.5260 3.5683 3.5683 6.0977 6.0977 k = 0.4500 0.2598-0.0000 ( 7660 PWs) bands (ev): -14.0940 -14.0940 -13.9812 -13.9812 -13.7098 -13.7098 -13.6285 -13.6285 -13.5972 -13.5972 -13.5121 -13.5121 -5.7526 -5.7526 -5.6380 -5.6380 -3.5460 -3.5460 -3.4354 -3.4354 -3.1738 -3.1738 -3.1327 -3.1327 -2.4898 -2.4898 -2.1077 -2.1077 -1.5091 -1.5091 -1.4480 -1.4480 -1.4386 -1.4386 -1.3678 -1.3678 -1.3291 -1.3291 -1.0966 -1.0966 -0.7856 -0.7856 -0.7539 -0.7539 -0.5740 -0.5740 -0.5216 -0.5216 3.1732 3.1732 3.5058 3.5058 3.5262 3.5262 3.5586 3.5586 6.0925 6.0925 k = 0.4667 0.2694-0.0000 ( 7660 PWs) bands (ev): -14.0849 -14.0849 -13.9847 -13.9847 -13.7108 -13.7108 -13.6323 -13.6323 -13.5988 -13.5988 -13.5126 -13.5126 -5.7506 -5.7506 -5.6379 -5.6379 -3.5435 -3.5435 -3.4316 -3.4316 -3.1704 -3.1704 -3.1305 -3.1305 -2.4684 -2.4684 -2.1326 -2.1326 -1.5164 -1.5164 -1.4517 -1.4517 -1.4431 -1.4431 -1.3714 -1.3714 -1.3321 -1.3321 -1.0967 -1.0967 -0.7839 -0.7839 -0.7519 -0.7519 -0.5704 -0.5704 -0.5164 -0.5164 3.1804 3.1804 3.5024 3.5024 3.5270 3.5270 3.5506 3.5506 6.0887 6.0887 k = 0.4833 0.2791-0.0000 ( 7668 PWs) bands (ev): -14.0787 -14.0787 -13.9875 -13.9875 -13.7113 -13.7113 -13.6349 -13.6349 -13.5997 -13.5997 -13.5129 -13.5129 -5.7494 -5.7494 -5.6379 -5.6379 -3.5420 -3.5420 -3.4292 -3.4292 -3.1684 -3.1684 -3.1293 -3.1293 -2.4539 -2.4539 -2.1493 -2.1493 -1.5208 -1.5208 -1.4540 -1.4540 -1.4456 -1.4456 -1.3737 -1.3737 -1.3340 -1.3340 -1.0968 -1.0968 -0.7829 -0.7829 -0.7508 -0.7508 -0.5682 -0.5682 -0.5132 -0.5132 3.1848 3.1848 3.5002 3.5002 3.5282 3.5282 3.5449 3.5449 6.0865 6.0865 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0765 -14.0765 -13.9886 -13.9886 -13.7114 -13.7114 -13.6357 -13.6357 -13.6000 -13.6000 -13.5130 -13.5130 -5.7489 -5.7489 -5.6379 -5.6379 -3.5415 -3.5415 -3.4284 -3.4284 -3.1678 -3.1678 -3.1289 -3.1289 -2.4486 -2.4486 -2.1553 -2.1553 -1.5223 -1.5223 -1.4547 -1.4547 -1.4465 -1.4465 -1.3744 -1.3744 -1.3346 -1.3346 -1.0968 -1.0968 -0.7826 -0.7826 -0.7504 -0.7504 -0.5675 -0.5675 -0.5121 -0.5121 3.1863 3.1863 3.4994 3.4994 3.5290 3.5290 3.5427 3.5427 6.0857 6.0857 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0765 -14.0765 -13.9886 -13.9886 -13.7114 -13.7114 -13.6357 -13.6357 -13.6000 -13.6000 -13.5130 -13.5130 -5.7489 -5.7489 -5.6379 -5.6379 -3.5415 -3.5415 -3.4284 -3.4284 -3.1678 -3.1678 -3.1289 -3.1289 -2.4486 -2.4486 -2.1553 -2.1553 -1.5223 -1.5223 -1.4547 -1.4547 -1.4465 -1.4465 -1.3744 -1.3744 -1.3346 -1.3346 -1.0968 -1.0968 -0.7826 -0.7826 -0.7504 -0.7504 -0.5675 -0.5675 -0.5121 -0.5121 3.1863 3.1863 3.4994 3.4994 3.5290 3.5290 3.5427 3.5427 6.0857 6.0857 k = 0.4907 0.3047-0.0000 ( 7668 PWs) bands (ev): -14.0762 -14.0762 -13.9885 -13.9885 -13.7113 -13.7113 -13.6357 -13.6357 -13.6003 -13.6003 -13.5133 -13.5133 -5.7485 -5.7485 -5.6378 -5.6378 -3.5410 -3.5410 -3.4282 -3.4282 -3.1685 -3.1685 -3.1296 -3.1296 -2.4480 -2.4480 -2.1550 -2.1550 -1.5221 -1.5221 -1.4552 -1.4552 -1.4491 -1.4491 -1.3748 -1.3748 -1.3347 -1.3347 -1.0944 -1.0944 -0.7832 -0.7832 -0.7499 -0.7499 -0.5666 -0.5666 -0.5115 -0.5115 3.1869 3.1869 3.4990 3.4990 3.5279 3.5279 3.5419 3.5419 6.0852 6.0852 k = 0.4815 0.3208-0.0000 ( 7666 PWs) bands (ev): -14.0754 -14.0754 -13.9881 -13.9881 -13.7112 -13.7112 -13.6355 -13.6355 -13.6013 -13.6013 -13.5141 -13.5141 -5.7472 -5.7472 -5.6378 -5.6378 -3.5395 -3.5395 -3.4276 -3.4276 -3.1708 -3.1708 -3.1319 -3.1319 -2.4459 -2.4459 -2.1544 -2.1544 -1.5215 -1.5215 -1.4599 -1.4599 -1.4535 -1.4535 -1.3757 -1.3757 -1.3351 -1.3351 -1.0875 -1.0875 -0.7848 -0.7848 -0.7487 -0.7487 -0.5637 -0.5637 -0.5097 -0.5097 3.1890 3.1890 3.4975 3.4975 3.5245 3.5245 3.5395 3.5395 6.0838 6.0838 k = 0.4722 0.3368-0.0000 ( 7672 PWs) bands (ev): -14.0740 -14.0740 -13.9876 -13.9876 -13.7109 -13.7109 -13.6352 -13.6352 -13.6029 -13.6029 -13.5154 -13.5154 -5.7451 -5.7451 -5.6378 -5.6378 -3.5371 -3.5371 -3.4266 -3.4266 -3.1745 -3.1745 -3.1356 -3.1356 -2.4424 -2.4424 -2.1534 -2.1534 -1.5209 -1.5209 -1.4725 -1.4725 -1.4551 -1.4551 -1.3770 -1.3770 -1.3359 -1.3359 -1.0768 -1.0768 -0.7874 -0.7874 -0.7469 -0.7469 -0.5592 -0.5592 -0.5067 -0.5067 3.1923 3.1923 3.4951 3.4951 3.5192 3.5192 3.5354 3.5354 6.0821 6.0821 k = 0.4630 0.3528-0.0000 ( 7672 PWs) bands (ev): -14.0720 -14.0720 -13.9869 -13.9869 -13.7106 -13.7106 -13.6348 -13.6348 -13.6050 -13.6050 -13.5173 -13.5173 -5.7422 -5.7422 -5.6377 -5.6377 -3.5337 -3.5337 -3.4252 -3.4252 -3.1798 -3.1798 -3.1407 -3.1407 -2.4375 -2.4375 -2.1521 -2.1521 -1.5214 -1.5214 -1.4883 -1.4883 -1.4563 -1.4563 -1.3785 -1.3785 -1.3370 -1.3370 -1.0633 -1.0633 -0.7907 -0.7907 -0.7447 -0.7447 -0.5530 -0.5530 -0.5026 -0.5026 3.1969 3.1969 3.4917 3.4917 3.5121 3.5121 3.5297 3.5297 6.0806 6.0806 k = 0.4537 0.3689-0.0000 ( 7668 PWs) bands (ev): -14.0695 -14.0695 -13.9861 -13.9861 -13.7102 -13.7102 -13.6344 -13.6344 -13.6074 -13.6074 -13.5196 -13.5196 -5.7385 -5.7385 -5.6377 -5.6377 -3.5292 -3.5292 -3.4232 -3.4232 -3.1865 -3.1865 -3.1471 -3.1471 -2.4313 -2.4313 -2.1506 -2.1506 -1.5282 -1.5282 -1.5009 -1.5009 -1.4575 -1.4575 -1.3801 -1.3801 -1.3384 -1.3384 -1.0479 -1.0479 -0.7944 -0.7944 -0.7424 -0.7424 -0.5454 -0.5454 -0.4977 -0.4977 3.2028 3.2028 3.4873 3.4873 3.5037 3.5037 3.5225 3.5225 6.0797 6.0797 k = 0.4444 0.3849-0.0000 ( 7664 PWs) bands (ev): -14.0665 -14.0665 -13.9852 -13.9852 -13.7100 -13.7100 -13.6341 -13.6341 -13.6099 -13.6099 -13.5225 -13.5225 -5.7342 -5.7342 -5.6378 -5.6378 -3.5237 -3.5237 -3.4206 -3.4206 -3.1945 -3.1945 -3.1547 -3.1547 -2.4237 -2.4237 -2.1490 -2.1490 -1.5467 -1.5467 -1.5036 -1.5036 -1.4588 -1.4588 -1.3818 -1.3818 -1.3402 -1.3402 -1.0315 -1.0315 -0.7987 -0.7987 -0.7399 -0.7399 -0.5365 -0.5365 -0.4919 -0.4919 3.2099 3.2099 3.4818 3.4818 3.4944 3.4944 3.5140 3.5140 6.0796 6.0796 k = 0.4352 0.4009-0.0000 ( 7662 PWs) bands (ev): -14.0630 -14.0630 -13.9842 -13.9842 -13.7098 -13.7098 -13.6340 -13.6340 -13.6124 -13.6124 -13.5258 -13.5258 -5.7293 -5.7293 -5.6381 -5.6381 -3.5171 -3.5171 -3.4174 -3.4174 -3.2040 -3.2040 -3.1635 -3.1635 -2.4147 -2.4147 -2.1474 -2.1474 -1.5710 -1.5710 -1.5016 -1.5016 -1.4601 -1.4601 -1.3838 -1.3838 -1.3424 -1.3424 -1.0146 -1.0146 -0.8033 -0.8033 -0.7374 -0.7374 -0.5268 -0.5268 -0.4855 -0.4855 3.2182 3.2182 3.4750 3.4750 3.4847 3.4847 3.5043 3.5043 6.0803 6.0803 k = 0.4259 0.4170-0.0000 ( 7668 PWs) bands (ev): -14.0590 -14.0590 -13.9833 -13.9833 -13.7098 -13.7098 -13.6341 -13.6341 -13.6145 -13.6145 -13.5295 -13.5295 -5.7238 -5.7238 -5.6385 -5.6385 -3.5094 -3.5094 -3.4135 -3.4135 -3.2146 -3.2146 -3.1733 -3.1733 -2.4044 -2.4044 -2.1461 -2.1461 -1.5974 -1.5974 -1.4980 -1.4980 -1.4614 -1.4614 -1.3861 -1.3861 -1.3450 -1.3450 -0.9977 -0.9977 -0.8082 -0.8082 -0.7350 -0.7350 -0.5164 -0.5164 -0.4788 -0.4788 3.2275 3.2275 3.4667 3.4667 3.4751 3.4751 3.4937 3.4937 6.0819 6.0819 k = 0.4167 0.4330-0.0000 ( 7666 PWs) bands (ev): -14.0545 -14.0545 -13.9825 -13.9825 -13.7101 -13.7101 -13.6346 -13.6346 -13.6159 -13.6159 -13.5336 -13.5336 -5.7180 -5.7180 -5.6392 -5.6392 -3.5005 -3.5005 -3.4089 -3.4089 -3.2264 -3.2264 -3.1839 -3.1839 -2.3928 -2.3928 -2.1454 -2.1454 -1.6243 -1.6243 -1.4935 -1.4935 -1.4624 -1.4624 -1.3887 -1.3887 -1.3480 -1.3480 -0.9811 -0.9811 -0.8134 -0.8134 -0.7327 -0.7327 -0.5056 -0.5056 -0.4719 -0.4719 3.2378 3.2378 3.4571 3.4571 3.4659 3.4659 3.4826 3.4826 6.0844 6.0844 k = 0.4074 0.4491-0.0000 ( 7678 PWs) bands (ev): -14.0496 -14.0496 -13.9820 -13.9820 -13.7108 -13.7108 -13.6353 -13.6353 -13.6167 -13.6167 -13.5381 -13.5381 -5.7118 -5.7118 -5.6401 -5.6401 -3.4905 -3.4905 -3.4034 -3.4034 -3.2392 -3.2392 -3.1954 -3.1954 -2.3799 -2.3799 -2.1456 -2.1456 -1.6509 -1.6509 -1.4885 -1.4885 -1.4631 -1.4631 -1.3916 -1.3916 -1.3515 -1.3515 -0.9651 -0.9651 -0.8189 -0.8189 -0.7305 -0.7305 -0.4948 -0.4948 -0.4650 -0.4650 3.2490 3.2490 3.4470 3.4470 3.4566 3.4566 3.4712 3.4712 6.0877 6.0877 k = 0.3981 0.4651-0.0000 ( 7672 PWs) bands (ev): -14.0443 -14.0443 -13.9817 -13.9817 -13.7119 -13.7119 -13.6359 -13.6359 -13.6169 -13.6169 -13.5427 -13.5427 -5.7054 -5.7054 -5.6414 -5.6414 -3.4794 -3.4794 -3.3972 -3.3972 -3.2529 -3.2529 -3.2074 -3.2074 -2.3656 -2.3656 -2.1471 -2.1471 -1.6764 -1.6764 -1.4832 -1.4832 -1.4633 -1.4633 -1.3948 -1.3948 -1.3553 -1.3553 -0.9500 -0.9500 -0.8247 -0.8247 -0.7285 -0.7285 -0.4842 -0.4842 -0.4585 -0.4585 3.2610 3.2610 3.4370 3.4370 3.4470 3.4470 3.4599 3.4599 6.0919 6.0919 k = 0.3889 0.4811-0.0000 ( 7664 PWs) bands (ev): -14.0387 -14.0387 -13.9820 -13.9820 -13.7134 -13.7134 -13.6363 -13.6363 -13.6168 -13.6168 -13.5473 -13.5473 -5.6990 -5.6990 -5.6431 -5.6431 -3.4671 -3.4671 -3.3901 -3.3901 -3.2673 -3.2673 -3.2198 -3.2198 -2.3501 -2.3501 -2.1504 -2.1504 -1.7001 -1.7001 -1.4778 -1.4778 -1.4631 -1.4631 -1.3983 -1.3983 -1.3596 -1.3596 -0.9357 -0.9357 -0.8307 -0.8307 -0.7267 -0.7267 -0.4741 -0.4741 -0.4524 -0.4524 3.2737 3.2737 3.4277 3.4277 3.4369 3.4369 3.4490 3.4490 6.0967 6.0967 k = 0.3796 0.4972-0.0000 ( 7662 PWs) bands (ev): -14.0328 -14.0328 -13.9828 -13.9828 -13.7153 -13.7153 -13.6360 -13.6360 -13.6167 -13.6167 -13.5519 -13.5519 -5.6925 -5.6925 -5.6452 -5.6452 -3.4539 -3.4539 -3.3825 -3.3825 -3.2822 -3.2822 -3.2325 -3.2325 -2.3333 -2.3333 -2.1561 -2.1561 -1.7212 -1.7212 -1.4726 -1.4726 -1.4622 -1.4622 -1.4019 -1.4019 -1.3642 -1.3642 -0.9224 -0.9224 -0.8370 -0.8370 -0.7251 -0.7251 -0.4648 -0.4648 -0.4470 -0.4470 3.2870 3.2870 3.4191 3.4191 3.4265 3.4265 3.4387 3.4387 6.1020 6.1020 k = 0.3704 0.5132-0.0000 ( 7670 PWs) bands (ev): -14.0266 -14.0266 -13.9844 -13.9844 -13.7173 -13.7173 -13.6351 -13.6351 -13.6169 -13.6169 -13.5561 -13.5561 -5.6861 -5.6861 -5.6478 -5.6478 -3.4398 -3.4398 -3.3744 -3.3744 -3.2972 -3.2972 -3.2450 -3.2450 -2.3153 -2.3153 -2.1645 -2.1645 -1.7391 -1.7391 -1.4681 -1.4681 -1.4604 -1.4604 -1.4054 -1.4054 -1.3690 -1.3690 -0.9101 -0.9101 -0.8434 -0.8434 -0.7238 -0.7238 -0.4566 -0.4566 -0.4426 -0.4426 3.3009 3.3009 3.4104 3.4104 3.4169 3.4169 3.4295 3.4295 6.1075 6.1075 k = 0.3611 0.5292-0.0000 ( 7676 PWs) bands (ev): -14.0202 -14.0202 -13.9869 -13.9869 -13.7192 -13.7192 -13.6335 -13.6335 -13.6176 -13.6176 -13.5596 -13.5596 -5.6799 -5.6799 -5.6509 -5.6509 -3.4252 -3.4252 -3.3666 -3.3666 -3.3119 -3.3119 -3.2571 -3.2571 -2.2961 -2.2961 -2.1761 -2.1761 -1.7533 -1.7533 -1.4649 -1.4649 -1.4576 -1.4576 -1.4088 -1.4088 -1.3737 -1.3737 -0.8990 -0.8990 -0.8501 -0.8501 -0.7227 -0.7227 -0.4495 -0.4495 -0.4392 -0.4392 3.3151 3.3151 3.3995 3.3995 3.4105 3.4105 3.4214 3.4214 6.1129 6.1129 k = 0.3519 0.5453-0.0000 ( 7672 PWs) bands (ev): -14.0138 -14.0138 -13.9904 -13.9904 -13.7209 -13.7209 -13.6312 -13.6312 -13.6191 -13.6191 -13.5623 -13.5623 -5.6740 -5.6740 -5.6545 -5.6545 -3.4105 -3.4105 -3.3605 -3.3605 -3.3249 -3.3249 -3.2678 -3.2678 -2.2757 -2.2757 -2.1912 -2.1912 -1.7635 -1.7635 -1.4627 -1.4627 -1.4547 -1.4547 -1.4114 -1.4114 -1.3778 -1.3778 -0.8889 -0.8889 -0.8570 -0.8570 -0.7218 -0.7218 -0.4438 -0.4438 -0.4371 -0.4371 3.3296 3.3296 3.3870 3.3870 3.4069 3.4069 3.4149 3.4149 6.1176 6.1176 k = 0.3426 0.5613-0.0000 ( 7658 PWs) bands (ev): -14.0073 -14.0073 -13.9950 -13.9950 -13.7220 -13.7220 -13.6283 -13.6283 -13.6216 -13.6216 -13.5640 -13.5640 -5.6685 -5.6685 -5.6587 -5.6587 -3.3976 -3.3976 -3.3587 -3.3587 -3.3334 -3.3334 -3.2756 -3.2756 -2.2541 -2.2541 -2.2097 -2.2097 -1.7694 -1.7694 -1.4612 -1.4612 -1.4528 -1.4528 -1.4130 -1.4130 -1.3808 -1.3808 -0.8801 -0.8801 -0.8639 -0.8639 -0.7213 -0.7213 -0.4397 -0.4397 -0.4364 -0.4364 3.3443 3.3443 3.3734 3.3734 3.4058 3.4058 3.4100 3.4100 6.1206 6.1206 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0008 -14.0008 -14.0008 -14.0008 -13.7224 -13.7224 -13.6249 -13.6249 -13.6248 -13.6248 -13.5645 -13.5645 -5.6633 -5.6633 -5.6633 -5.6633 -3.3915 -3.3915 -3.3600 -3.3600 -3.3357 -3.3357 -3.2786 -3.2786 -2.2318 -2.2318 -2.2311 -2.2311 -1.7714 -1.7714 -1.4606 -1.4606 -1.4523 -1.4523 -1.4136 -1.4136 -1.3819 -1.3819 -0.8744 -0.8744 -0.8690 -0.8690 -0.7211 -0.7211 -0.4376 -0.4376 -0.4370 -0.4370 3.3588 3.3588 3.3592 3.3592 3.4068 3.4068 3.4069 3.4069 6.1216 6.1216 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0008 -14.0008 -14.0008 -14.0008 -13.7224 -13.7224 -13.6249 -13.6249 -13.6248 -13.6248 -13.5645 -13.5645 -5.6633 -5.6633 -5.6633 -5.6633 -3.3915 -3.3915 -3.3600 -3.3600 -3.3357 -3.3357 -3.2786 -3.2786 -2.2318 -2.2318 -2.2311 -2.2311 -1.7714 -1.7714 -1.4606 -1.4606 -1.4523 -1.4523 -1.4136 -1.4136 -1.3819 -1.3819 -0.8744 -0.8744 -0.8690 -0.8690 -0.7211 -0.7211 -0.4376 -0.4376 -0.4370 -0.4370 3.3588 3.3588 3.3592 3.3592 3.4068 3.4068 3.4069 3.4069 6.1216 6.1216 k = 0.3238 0.5609-0.0000 ( 7656 PWs) bands (ev): -14.0080 -14.0080 -13.9943 -13.9943 -13.7219 -13.7219 -13.6290 -13.6290 -13.6208 -13.6208 -13.5640 -13.5640 -5.6686 -5.6686 -5.6585 -5.6585 -3.3977 -3.3977 -3.3598 -3.3598 -3.3324 -3.3324 -3.2755 -3.2755 -2.2567 -2.2567 -2.2070 -2.2070 -1.7695 -1.7695 -1.4614 -1.4614 -1.4526 -1.4526 -1.4131 -1.4131 -1.3806 -1.3806 -0.8799 -0.8799 -0.8641 -0.8641 -0.7213 -0.7213 -0.4398 -0.4398 -0.4365 -0.4365 3.3435 3.3435 3.3741 3.3741 3.4056 3.4056 3.4103 3.4103 6.1210 6.1210 k = 0.3143 0.5444-0.0000 ( 7660 PWs) bands (ev): -14.0165 -14.0165 -13.9881 -13.9881 -13.7205 -13.7205 -13.6336 -13.6336 -13.6164 -13.6164 -13.5626 -13.5626 -5.6745 -5.6745 -5.6542 -5.6542 -3.4105 -3.4105 -3.3652 -3.3652 -3.3210 -3.3210 -3.2676 -3.2676 -2.2845 -2.2845 -2.1815 -2.1815 -1.7641 -1.7641 -1.4639 -1.4639 -1.4531 -1.4531 -1.4115 -1.4115 -1.3770 -1.3770 -0.8876 -0.8876 -0.8583 -0.8583 -0.7219 -0.7219 -0.4440 -0.4440 -0.4377 -0.4377 3.3273 3.3273 3.3890 3.3890 3.4064 3.4064 3.4161 3.4161 6.1202 6.1202 k = 0.3048 0.5279-0.0000 ( 7656 PWs) bands (ev): -14.0262 -14.0262 -13.9822 -13.9822 -13.7180 -13.7180 -13.6383 -13.6383 -13.6116 -13.6116 -13.5604 -13.5604 -5.6808 -5.6808 -5.6505 -5.6505 -3.4250 -3.4250 -3.3753 -3.3753 -3.3055 -3.3055 -3.2570 -3.2570 -2.3142 -2.3142 -2.1549 -2.1549 -1.7556 -1.7556 -1.4674 -1.4674 -1.4534 -1.4534 -1.4089 -1.4089 -1.3716 -1.3716 -0.8956 -0.8956 -0.8534 -0.8534 -0.7230 -0.7230 -0.4500 -0.4500 -0.4406 -0.4406 3.3104 3.3104 3.4029 3.4029 3.4097 3.4097 3.4243 3.4243 6.1206 6.1206 k = 0.2952 0.5114-0.0000 ( 7642 PWs) bands (ev): -14.0370 -14.0370 -13.9770 -13.9770 -13.7146 -13.7146 -13.6429 -13.6429 -13.6065 -13.6065 -13.5578 -13.5578 -5.6876 -5.6876 -5.6473 -5.6473 -3.4400 -3.4400 -3.3873 -3.3873 -3.2891 -3.2891 -3.2455 -3.2455 -2.3454 -2.3454 -2.1272 -2.1272 -1.7446 -1.7446 -1.4710 -1.4710 -1.4532 -1.4532 -1.4051 -1.4051 -1.3650 -1.3650 -0.9038 -0.9038 -0.8494 -0.8494 -0.7245 -0.7245 -0.4577 -0.4577 -0.4454 -0.4454 3.2930 3.2930 3.4116 3.4116 3.4198 3.4198 3.4347 3.4347 6.1227 6.1227 k = 0.2857 0.4949-0.0000 ( 7638 PWs) bands (ev): -14.0488 -14.0488 -13.9723 -13.9723 -13.7102 -13.7102 -13.6471 -13.6471 -13.6012 -13.6012 -13.5547 -13.5547 -5.6948 -5.6948 -5.6446 -5.6446 -3.4547 -3.4547 -3.3999 -3.3999 -3.2731 -3.2731 -3.2341 -3.2341 -2.3776 -2.3776 -2.0986 -2.0986 -1.7314 -1.7314 -1.4739 -1.4739 -1.4520 -1.4520 -1.4005 -1.4005 -1.3578 -1.3578 -0.9122 -0.9122 -0.8464 -0.8464 -0.7265 -0.7265 -0.4671 -0.4671 -0.4518 -0.4518 3.2750 3.2750 3.4180 3.4180 3.4334 3.4334 3.4471 3.4471 6.1270 6.1270 k = 0.2762 0.4784-0.0000 ( 7638 PWs) bands (ev): -14.0615 -14.0615 -13.9685 -13.9685 -13.7050 -13.7050 -13.6506 -13.6506 -13.5957 -13.5957 -13.5514 -13.5514 -5.7024 -5.7024 -5.6424 -5.6424 -3.4689 -3.4689 -3.4125 -3.4125 -3.2582 -3.2582 -3.2234 -3.2234 -2.4104 -2.4104 -2.0691 -2.0691 -1.7164 -1.7164 -1.4755 -1.4755 -1.4492 -1.4492 -1.3953 -1.3953 -1.3503 -1.3503 -0.9206 -0.9206 -0.8442 -0.8442 -0.7290 -0.7290 -0.4781 -0.4781 -0.4597 -0.4597 3.2564 3.2564 3.4254 3.4254 3.4471 3.4471 3.4613 3.4613 6.1333 6.1333 k = 0.2667 0.4619-0.0000 ( 7638 PWs) bands (ev): -14.0748 -14.0748 -13.9657 -13.9657 -13.6990 -13.6990 -13.6532 -13.6532 -13.5901 -13.5901 -13.5478 -13.5478 -5.7102 -5.7102 -5.6408 -5.6408 -3.4825 -3.4825 -3.4250 -3.4250 -3.2450 -3.2450 -3.2139 -3.2139 -2.4435 -2.4435 -2.0387 -2.0387 -1.6998 -1.6998 -1.4752 -1.4752 -1.4444 -1.4444 -1.3897 -1.3897 -1.3427 -1.3427 -0.9292 -0.9292 -0.8430 -0.8430 -0.7320 -0.7320 -0.4905 -0.4905 -0.4690 -0.4690 3.2374 3.2374 3.4337 3.4337 3.4605 3.4605 3.4771 3.4771 6.1417 6.1417 k = 0.2571 0.4454-0.0000 ( 7643 PWs) bands (ev): -14.0887 -14.0887 -13.9638 -13.9638 -13.6924 -13.6924 -13.6547 -13.6547 -13.5843 -13.5843 -13.5441 -13.5441 -5.7183 -5.7183 -5.6395 -5.6395 -3.4953 -3.4953 -3.4371 -3.4371 -3.2340 -3.2340 -3.2062 -3.2062 -2.4767 -2.4767 -2.0076 -2.0076 -1.6819 -1.6819 -1.4723 -1.4723 -1.4374 -1.4374 -1.3840 -1.3840 -1.3352 -1.3352 -0.9378 -0.9378 -0.8425 -0.8425 -0.7356 -0.7356 -0.5043 -0.5043 -0.4792 -0.4792 3.2179 3.2179 3.4428 3.4428 3.4733 3.4733 3.4944 3.4944 6.1520 6.1520 k = 0.2476 0.4289-0.0000 ( 7647 PWs) bands (ev): -14.1030 -14.1030 -13.9631 -13.9631 -13.6853 -13.6853 -13.6551 -13.6551 -13.5784 -13.5784 -13.5403 -13.5403 -5.7266 -5.7266 -5.6386 -5.6386 -3.5073 -3.5073 -3.4486 -3.4486 -3.2257 -3.2257 -3.2006 -3.2006 -2.5097 -2.5097 -1.9756 -1.9756 -1.6628 -1.6628 -1.4664 -1.4664 -1.4283 -1.4283 -1.3779 -1.3779 -1.3279 -1.3279 -0.9465 -0.9465 -0.8428 -0.8428 -0.7397 -0.7397 -0.5192 -0.5192 -0.4902 -0.4902 3.1981 3.1981 3.4522 3.4522 3.4856 3.4856 3.5127 3.5127 6.1636 6.1636 k = 0.2381 0.4124-0.0000 ( 7651 PWs) bands (ev): -14.1176 -14.1176 -13.9635 -13.9635 -13.6778 -13.6778 -13.6541 -13.6541 -13.5726 -13.5726 -13.5364 -13.5364 -5.7350 -5.7350 -5.6381 -5.6381 -3.5185 -3.5185 -3.4595 -3.4595 -3.2204 -3.2204 -3.1973 -3.1973 -2.5423 -2.5423 -1.9430 -1.9430 -1.6428 -1.6428 -1.4573 -1.4573 -1.4179 -1.4179 -1.3706 -1.3706 -1.3208 -1.3208 -0.9552 -0.9552 -0.8439 -0.8439 -0.7445 -0.7445 -0.5349 -0.5349 -0.5016 -0.5016 3.1779 3.1779 3.4616 3.4616 3.4972 3.4972 3.5320 3.5320 6.1759 6.1759 k = 0.2286 0.3959-0.0000 ( 7655 PWs) bands (ev): -14.1324 -14.1324 -13.9651 -13.9651 -13.6701 -13.6701 -13.6518 -13.6518 -13.5667 -13.5667 -13.5325 -13.5325 -5.7434 -5.7434 -5.6378 -5.6378 -3.5286 -3.5286 -3.4697 -3.4697 -3.2183 -3.2183 -3.1966 -3.1966 -2.5745 -2.5745 -1.9098 -1.9098 -1.6220 -1.6220 -1.4449 -1.4449 -1.4079 -1.4079 -1.3604 -1.3604 -1.3142 -1.3142 -0.9638 -0.9638 -0.8458 -0.8458 -0.7498 -0.7498 -0.5513 -0.5513 -0.5131 -0.5131 3.1574 3.1574 3.4706 3.4706 3.5082 3.5082 3.5517 3.5517 6.1856 6.1856 k = 0.2190 0.3794-0.0000 ( 7663 PWs) bands (ev): -14.1472 -14.1472 -13.9677 -13.9677 -13.6623 -13.6623 -13.6482 -13.6482 -13.5608 -13.5608 -13.5287 -13.5287 -5.7519 -5.7519 -5.6377 -5.6377 -3.5378 -3.5378 -3.4792 -3.4792 -3.2196 -3.2196 -3.1985 -3.1985 -2.6060 -2.6060 -1.8760 -1.8760 -1.6005 -1.6005 -1.4300 -1.4300 -1.3998 -1.3998 -1.3452 -1.3452 -1.3077 -1.3077 -0.9724 -0.9724 -0.8483 -0.8483 -0.7557 -0.7557 -0.5681 -0.5681 -0.5245 -0.5245 3.1366 3.1366 3.4787 3.4787 3.5186 3.5186 3.5716 3.5716 6.1894 6.1894 k = 0.2095 0.3629-0.0000 ( 7663 PWs) bands (ev): -14.1620 -14.1620 -13.9713 -13.9713 -13.6547 -13.6547 -13.6431 -13.6431 -13.5550 -13.5550 -13.5249 -13.5249 -5.7602 -5.7602 -5.6378 -5.6378 -3.5460 -3.5460 -3.4878 -3.4878 -3.2241 -3.2241 -3.2034 -3.2034 -2.6368 -2.6368 -1.8417 -1.8417 -1.5786 -1.5786 -1.4165 -1.4165 -1.3909 -1.3909 -1.3249 -1.3249 -1.3008 -1.3008 -0.9809 -0.9809 -0.8515 -0.8515 -0.7621 -0.7621 -0.5848 -0.5848 -0.5354 -0.5354 3.1158 3.1158 3.4855 3.4855 3.5282 3.5282 3.5914 3.5914 6.1908 6.1908 k = 0.2000 0.3464-0.0000 ( 7667 PWs) bands (ev): -14.1766 -14.1766 -13.9758 -13.9758 -13.6471 -13.6471 -13.6367 -13.6367 -13.5492 -13.5492 -13.5212 -13.5212 -5.7685 -5.7685 -5.6379 -5.6379 -3.5532 -3.5532 -3.4957 -3.4957 -3.2317 -3.2317 -3.2111 -3.2111 -2.6667 -2.6667 -1.8071 -1.8071 -1.5562 -1.5562 -1.4118 -1.4118 -1.3736 -1.3736 -1.3053 -1.3053 -1.2880 -1.2880 -0.9892 -0.9892 -0.8554 -0.8554 -0.7692 -0.7692 -0.6013 -0.6013 -0.5456 -0.5456 3.0948 3.0948 3.4907 3.4907 3.5372 3.5372 3.6107 3.6107 6.1921 6.1921 k = 0.1905 0.3299-0.0000 ( 7661 PWs) bands (ev): -14.1910 -14.1910 -13.9810 -13.9810 -13.6396 -13.6396 -13.6293 -13.6293 -13.5436 -13.5436 -13.5176 -13.5176 -5.7766 -5.7766 -5.6381 -5.6381 -3.5594 -3.5594 -3.5028 -3.5028 -3.2421 -3.2421 -3.2216 -3.2216 -2.6956 -2.6956 -1.7721 -1.7721 -1.5337 -1.5337 -1.4145 -1.4145 -1.3505 -1.3505 -1.2945 -1.2945 -1.2609 -1.2609 -0.9973 -0.9973 -0.8599 -0.8599 -0.7768 -0.7768 -0.6170 -0.6170 -0.5548 -0.5548 3.0738 3.0738 3.4938 3.4938 3.5456 3.5456 3.6291 3.6291 6.1942 6.1942 k = 0.1810 0.3134-0.0000 ( 7651 PWs) bands (ev): -14.2052 -14.2052 -13.9867 -13.9867 -13.6320 -13.6320 -13.6213 -13.6213 -13.5381 -13.5381 -13.5141 -13.5141 -5.7844 -5.7844 -5.6383 -5.6383 -3.5646 -3.5646 -3.5090 -3.5090 -3.2551 -3.2551 -3.2347 -3.2347 -2.7235 -2.7235 -1.7369 -1.7369 -1.5113 -1.5113 -1.4208 -1.4208 -1.3296 -1.3296 -1.2813 -1.2813 -1.2270 -1.2270 -1.0052 -1.0052 -0.8650 -0.8650 -0.7850 -0.7850 -0.6319 -0.6319 -0.5630 -0.5630 3.0529 3.0529 3.4946 3.4946 3.5533 3.5533 3.6464 3.6464 6.1975 6.1975 k = 0.1714 0.2969-0.0000 ( 7669 PWs) bands (ev): -14.2189 -14.2189 -13.9930 -13.9930 -13.6242 -13.6242 -13.6130 -13.6130 -13.5328 -13.5328 -13.5108 -13.5108 -5.7920 -5.7920 -5.6384 -5.6384 -3.5688 -3.5688 -3.5145 -3.5145 -3.2703 -3.2703 -3.2501 -3.2501 -2.7504 -2.7504 -1.7017 -1.7017 -1.4900 -1.4900 -1.4287 -1.4287 -1.3189 -1.3189 -1.2565 -1.2565 -1.1895 -1.1895 -1.0127 -1.0127 -0.8708 -0.8708 -0.7938 -0.7938 -0.6455 -0.6455 -0.5699 -0.5699 3.0322 3.0322 3.4928 3.4928 3.5604 3.5604 3.6623 3.6623 6.2023 6.2023 k = 0.1619 0.2804-0.0000 ( 7677 PWs) bands (ev): -14.2323 -14.2323 -13.9995 -13.9995 -13.6161 -13.6161 -13.6046 -13.6046 -13.5278 -13.5278 -13.5077 -13.5077 -5.7994 -5.7994 -5.6385 -5.6385 -3.5721 -3.5721 -3.5191 -3.5191 -3.2874 -3.2874 -3.2676 -3.2676 -2.7760 -2.7760 -1.6665 -1.6665 -1.4729 -1.4729 -1.4345 -1.4345 -1.3168 -1.3168 -1.2220 -1.2220 -1.1497 -1.1497 -1.0197 -1.0197 -0.8772 -0.8772 -0.8031 -0.8031 -0.6575 -0.6575 -0.5756 -0.5756 3.0118 3.0118 3.4883 3.4883 3.5668 3.5668 3.6765 3.6765 6.2088 6.2088 k = 0.1524 0.2639-0.0000 ( 7681 PWs) bands (ev): -14.2451 -14.2451 -14.0062 -14.0062 -13.6078 -13.6078 -13.5963 -13.5963 -13.5229 -13.5229 -13.5048 -13.5048 -5.8064 -5.8064 -5.6384 -5.6384 -3.5746 -3.5746 -3.5231 -3.5231 -3.3060 -3.3060 -3.2866 -3.2866 -2.8005 -2.8005 -1.6316 -1.6316 -1.4702 -1.4702 -1.4277 -1.4277 -1.3192 -1.3192 -1.1827 -1.1827 -1.1087 -1.1087 -1.0254 -1.0254 -0.8842 -0.8842 -0.8131 -0.8131 -0.6679 -0.6679 -0.5800 -0.5800 2.9917 2.9917 3.4810 3.4810 3.5727 3.5727 3.6889 3.6889 6.2172 6.2172 k = 0.1429 0.2474-0.0000 ( 7681 PWs) bands (ev): -14.2575 -14.2575 -14.0130 -14.0130 -13.5993 -13.5993 -13.5880 -13.5880 -13.5183 -13.5183 -13.5021 -13.5021 -5.8130 -5.8130 -5.6382 -5.6382 -3.5762 -3.5762 -3.5264 -3.5264 -3.3257 -3.3257 -3.3068 -3.3068 -2.8237 -2.8237 -1.5975 -1.5975 -1.4800 -1.4800 -1.4095 -1.4095 -1.3241 -1.3241 -1.1408 -1.1408 -1.0702 -1.0702 -1.0269 -1.0269 -0.8917 -0.8917 -0.8236 -0.8236 -0.6764 -0.6764 -0.5831 -0.5831 2.9721 2.9721 3.4710 3.4710 3.5781 3.5781 3.6993 3.6993 6.2275 6.2275 k = 0.1333 0.2309-0.0000 ( 7685 PWs) bands (ev): -14.2692 -14.2692 -14.0197 -14.0197 -13.5909 -13.5909 -13.5799 -13.5799 -13.5140 -13.5140 -13.4996 -13.4996 -5.8192 -5.8192 -5.6378 -5.6378 -3.5771 -3.5771 -3.5290 -3.5290 -3.3462 -3.3462 -3.3276 -3.3276 -2.8455 -2.8455 -1.5660 -1.5660 -1.4917 -1.4917 -1.3891 -1.3891 -1.3304 -1.3304 -1.0981 -1.0981 -1.0515 -1.0515 -1.0071 -1.0071 -0.8996 -0.8996 -0.8346 -0.8346 -0.6831 -0.6831 -0.5852 -0.5852 2.9531 2.9531 3.4584 3.4584 3.5829 3.5829 3.7076 3.7076 6.2397 6.2397 k = 0.1238 0.2144-0.0000 ( 7701 PWs) bands (ev): -14.2803 -14.2803 -14.0264 -14.0264 -13.5824 -13.5824 -13.5721 -13.5721 -13.5101 -13.5101 -13.4974 -13.4974 -5.8251 -5.8251 -5.6374 -5.6374 -3.5774 -3.5774 -3.5311 -3.5311 -3.3671 -3.3671 -3.3487 -3.3487 -2.8661 -2.8661 -1.5449 -1.5449 -1.4952 -1.4952 -1.3710 -1.3710 -1.3353 -1.3353 -1.0625 -1.0625 -1.0444 -1.0444 -0.9682 -0.9682 -0.9076 -0.9076 -0.8459 -0.8459 -0.6878 -0.6878 -0.5862 -0.5862 2.9347 2.9347 3.4434 3.4434 3.5872 3.5872 3.7139 3.7139 6.2537 6.2537 k = 0.1143 0.1979-0.0000 ( 7709 PWs) bands (ev): -14.2907 -14.2907 -14.0328 -14.0328 -13.5741 -13.5741 -13.5645 -13.5645 -13.5064 -13.5064 -13.4954 -13.4954 -5.8305 -5.8305 -5.6368 -5.6368 -3.5771 -3.5771 -3.5328 -3.5328 -3.3882 -3.3882 -3.3697 -3.3697 -2.8852 -2.8852 -1.5474 -1.5474 -1.4763 -1.4763 -1.3644 -1.3644 -1.3298 -1.3298 -1.0609 -1.0609 -1.0070 -1.0070 -0.9325 -0.9325 -0.9111 -0.9111 -0.8563 -0.8563 -0.6909 -0.6909 -0.5864 -0.5864 2.9171 2.9171 3.4264 3.4264 3.5910 3.5910 3.7182 3.7182 6.2692 6.2692 k = 0.1048 0.1815-0.0000 ( 7711 PWs) bands (ev): -14.3004 -14.3004 -14.0389 -14.0389 -13.5660 -13.5660 -13.5573 -13.5573 -13.5032 -13.5032 -13.4938 -13.4938 -5.8356 -5.8356 -5.6361 -5.6361 -3.5763 -3.5763 -3.5340 -3.5340 -3.4089 -3.4089 -3.3900 -3.3900 -2.9029 -2.9029 -1.5616 -1.5616 -1.4465 -1.4465 -1.3707 -1.3707 -1.3122 -1.3122 -1.0653 -1.0653 -0.9657 -0.9657 -0.9309 -0.9309 -0.8917 -0.8917 -0.8562 -0.8562 -0.6922 -0.6922 -0.5857 -0.5857 2.9005 2.9005 3.4078 3.4078 3.5944 3.5944 3.7206 3.7206 6.2861 6.2861 k = 0.0952 0.1650-0.0000 ( 7713 PWs) bands (ev): -14.3094 -14.3094 -14.0447 -14.0447 -13.5581 -13.5581 -13.5503 -13.5503 -13.5004 -13.5004 -13.4924 -13.4924 -5.8401 -5.8401 -5.6352 -5.6352 -3.5752 -3.5752 -3.5350 -3.5350 -3.4290 -3.4290 -3.4095 -3.4095 -2.9192 -2.9192 -1.5784 -1.5784 -1.4158 -1.4158 -1.3797 -1.3797 -1.2915 -1.2915 -1.0700 -1.0700 -0.9425 -0.9425 -0.9255 -0.9255 -0.8919 -0.8919 -0.8260 -0.8260 -0.6921 -0.6921 -0.5844 -0.5844 2.8848 2.8848 3.3880 3.3880 3.5974 3.5974 3.7213 3.7213 6.3040 6.3040 k = 0.0857 0.1485-0.0000 ( 7709 PWs) bands (ev): -14.3176 -14.3176 -14.0500 -14.0500 -13.5506 -13.5506 -13.5438 -13.5438 -13.4979 -13.4979 -13.4913 -13.4913 -5.8443 -5.8443 -5.6344 -5.6344 -3.5739 -3.5739 -3.5359 -3.5359 -3.4482 -3.4482 -3.4277 -3.4277 -2.9339 -2.9339 -1.5956 -1.5956 -1.3997 -1.3997 -1.3748 -1.3748 -1.2701 -1.2701 -1.0746 -1.0746 -0.9524 -0.9524 -0.9152 -0.9152 -0.8778 -0.8778 -0.7876 -0.7876 -0.6906 -0.6906 -0.5825 -0.5825 2.8703 2.8703 3.3676 3.3676 3.6000 3.6000 3.7206 3.7206 6.3225 6.3225 k = 0.0762 0.1320-0.0000 ( 7717 PWs) bands (ev): -14.3251 -14.3251 -14.0550 -14.0550 -13.5434 -13.5434 -13.5377 -13.5377 -13.4960 -13.4960 -13.4906 -13.4906 -5.8480 -5.8480 -5.6334 -5.6334 -3.5725 -3.5725 -3.5368 -3.5368 -3.4659 -3.4659 -3.4444 -3.4444 -2.9472 -2.9472 -1.6122 -1.6122 -1.4081 -1.4081 -1.3458 -1.3458 -1.2489 -1.2489 -1.0790 -1.0790 -0.9639 -0.9639 -0.9284 -0.9284 -0.8446 -0.8446 -0.7504 -0.7504 -0.6878 -0.6878 -0.5800 -0.5800 2.8570 2.8570 3.3472 3.3472 3.6023 3.6023 3.7187 3.7187 6.3411 6.3411 k = 0.0667 0.1155-0.0000 ( 7715 PWs) bands (ev): -14.3317 -14.3317 -14.0594 -14.0594 -13.5367 -13.5367 -13.5320 -13.5320 -13.4944 -13.4944 -13.4902 -13.4902 -5.8512 -5.8512 -5.6325 -5.6325 -3.5712 -3.5712 -3.5378 -3.5378 -3.4819 -3.4819 -3.4592 -3.4592 -2.9590 -2.9590 -1.6278 -1.6278 -1.4189 -1.4189 -1.3145 -1.3145 -1.2280 -1.2280 -1.0830 -1.0830 -0.9761 -0.9761 -0.9450 -0.9450 -0.8128 -0.8128 -0.7168 -0.7168 -0.6832 -0.6832 -0.5770 -0.5770 2.8450 2.8450 3.3273 3.3273 3.6042 3.6042 3.7160 3.7160 6.3594 6.3594 k = 0.0571 0.0990-0.0000 ( 7719 PWs) bands (ev): -14.3374 -14.3374 -14.0633 -14.0633 -13.5305 -13.5305 -13.5267 -13.5267 -13.4934 -13.4934 -13.4901 -13.4901 -5.8540 -5.8540 -5.6316 -5.6316 -3.5703 -3.5703 -3.5390 -3.5390 -3.4957 -3.4957 -3.4720 -3.4720 -2.9693 -2.9693 -1.6421 -1.6421 -1.4293 -1.4293 -1.2836 -1.2836 -1.2076 -1.2076 -1.0866 -1.0866 -0.9889 -0.9889 -0.9629 -0.9629 -0.7850 -0.7850 -0.6909 -0.6909 -0.6737 -0.6737 -0.5733 -0.5733 2.8344 2.8344 3.3086 3.3086 3.6058 3.6058 3.7128 3.7128 6.3769 6.3769 k = 0.0476 0.0825-0.0000 ( 7711 PWs) bands (ev): -14.3423 -14.3423 -14.0667 -14.0667 -13.5248 -13.5248 -13.5220 -13.5220 -13.4927 -13.4927 -13.4903 -13.4903 -5.8564 -5.8564 -5.6308 -5.6308 -3.5699 -3.5699 -3.5405 -3.5405 -3.5073 -3.5073 -3.4825 -3.4825 -2.9779 -2.9779 -1.6546 -1.6546 -1.4388 -1.4388 -1.2534 -1.2534 -1.1879 -1.1879 -1.0900 -1.0900 -1.0021 -1.0021 -0.9817 -0.9817 -0.7620 -0.7620 -0.6786 -0.6786 -0.6544 -0.6544 -0.5688 -0.5688 2.8253 2.8253 3.2917 3.2917 3.6072 3.6072 3.7094 3.7094 6.3931 6.3931 k = 0.0381 0.0660-0.0000 ( 7715 PWs) bands (ev): -14.3464 -14.3464 -14.0695 -14.0695 -13.5198 -13.5198 -13.5177 -13.5177 -13.4925 -13.4925 -13.4909 -13.4909 -5.8583 -5.8583 -5.6301 -5.6301 -3.5703 -3.5703 -3.5419 -3.5419 -3.5167 -3.5167 -3.4906 -3.4906 -2.9851 -2.9851 -1.6652 -1.6652 -1.4469 -1.4469 -1.2242 -1.2242 -1.1691 -1.1691 -1.0933 -1.0933 -1.0156 -1.0156 -1.0010 -1.0010 -0.7443 -0.7443 -0.6707 -0.6707 -0.6356 -0.6356 -0.5632 -0.5632 2.8178 2.8178 3.2770 3.2770 3.6082 3.6082 3.7062 3.7062 6.4073 6.4073 k = 0.0286 0.0495-0.0000 ( 7725 PWs) bands (ev): -14.3495 -14.3495 -14.0717 -14.0717 -13.5154 -13.5154 -13.5142 -13.5142 -13.4927 -13.4927 -13.4916 -13.4916 -5.8598 -5.8598 -5.6295 -5.6295 -3.5715 -3.5715 -3.5429 -3.5429 -3.5239 -3.5239 -3.4962 -3.4962 -2.9906 -2.9906 -1.6736 -1.6736 -1.4534 -1.4534 -1.1963 -1.1963 -1.1514 -1.1514 -1.0969 -1.0969 -1.0292 -1.0292 -1.0202 -1.0202 -0.7319 -0.7319 -0.6632 -0.6632 -0.6219 -0.6219 -0.5568 -0.5568 2.8118 2.8118 3.2651 3.2651 3.6090 3.6090 3.7033 3.7033 6.4189 6.4189 k = 0.0190 0.0330-0.0000 ( 7733 PWs) bands (ev): -14.3518 -14.3518 -14.0732 -14.0732 -13.5120 -13.5120 -13.5113 -13.5113 -13.4930 -13.4930 -13.4925 -13.4925 -5.8609 -5.8609 -5.6290 -5.6290 -3.5730 -3.5730 -3.5432 -3.5432 -3.5294 -3.5294 -3.4999 -3.4999 -2.9946 -2.9946 -1.6797 -1.6797 -1.4582 -1.4582 -1.1701 -1.1701 -1.1357 -1.1357 -1.1016 -1.1016 -1.0422 -1.0422 -1.0376 -1.0376 -0.7239 -0.7239 -0.6568 -0.6568 -0.6132 -0.6132 -0.5507 -0.5507 2.8075 2.8075 3.2562 3.2562 3.6096 3.6096 3.7011 3.7011 6.4272 6.4272 k = 0.0095 0.0165-0.0000 ( 7739 PWs) bands (ev): -14.3531 -14.3531 -14.0742 -14.0742 -13.5096 -13.5096 -13.5095 -13.5095 -13.4935 -13.4935 -13.4933 -13.4933 -5.8615 -5.8615 -5.6288 -5.6288 -3.5742 -3.5742 -3.5428 -3.5428 -3.5331 -3.5331 -3.5018 -3.5018 -2.9970 -2.9970 -1.6835 -1.6835 -1.4612 -1.4612 -1.1466 -1.1466 -1.1236 -1.1236 -1.1095 -1.1095 -1.0535 -1.0535 -1.0499 -1.0499 -0.7196 -0.7196 -0.6524 -0.6524 -0.6086 -0.6086 -0.5463 -0.5463 2.8050 2.8050 3.2508 3.2508 3.6099 3.6099 3.6997 3.6997 6.4317 6.4317 k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3536 -14.3536 -14.0745 -14.0745 -13.5088 -13.5088 -13.5088 -13.5088 -13.4936 -13.4936 -13.4936 -13.4936 -5.8617 -5.8617 -5.6287 -5.6287 -3.5746 -3.5746 -3.5425 -3.5425 -3.5345 -3.5345 -3.5025 -3.5025 -2.9978 -2.9978 -1.6847 -1.6847 -1.4621 -1.4621 -1.1317 -1.1317 -1.1200 -1.1200 -1.1173 -1.1173 -1.0584 -1.0584 -1.0543 -1.0543 -0.7182 -0.7182 -0.6509 -0.6509 -0.6072 -0.6072 -0.5447 -0.5447 2.8041 2.8041 3.2490 3.2490 3.6101 3.6101 3.6992 3.6992 6.4330 6.4330 k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3536 -14.3536 -14.0745 -14.0745 -13.5088 -13.5088 -13.5088 -13.5088 -13.4936 -13.4936 -13.4936 -13.4936 -5.8617 -5.8617 -5.6287 -5.6287 -3.5746 -3.5746 -3.5425 -3.5425 -3.5345 -3.5345 -3.5025 -3.5025 -2.9978 -2.9978 -1.6847 -1.6847 -1.4621 -1.4621 -1.1317 -1.1317 -1.1200 -1.1200 -1.1173 -1.1173 -1.0584 -1.0584 -1.0543 -1.0543 -0.7182 -0.7182 -0.6509 -0.6509 -0.6072 -0.6072 -0.5447 -0.5447 2.8041 2.8041 3.2490 3.2490 3.6101 3.6101 3.6992 3.6992 6.4330 6.4330 k = 0.0000 0.0000 0.0194 ( 7719 PWs) bands (ev): -14.3533 -14.3533 -14.0748 -14.0748 -13.5088 -13.5088 -13.5088 -13.5088 -13.4936 -13.4936 -13.4936 -13.4936 -5.8615 -5.8615 -5.6289 -5.6289 -3.5748 -3.5748 -3.5427 -3.5427 -3.5347 -3.5347 -3.5027 -3.5027 -2.9962 -2.9962 -1.6847 -1.6847 -1.4625 -1.4625 -1.1344 -1.1344 -1.1198 -1.1198 -1.1169 -1.1169 -1.0584 -1.0584 -1.0545 -1.0545 -0.7176 -0.7176 -0.6504 -0.6504 -0.6070 -0.6070 -0.5445 -0.5445 2.8053 2.8053 3.2501 3.2501 3.6096 3.6096 3.6990 3.6990 6.4330 6.4330 k = 0.0000 0.0000 0.0387 ( 7719 PWs) bands (ev): -14.3524 -14.3524 -14.0758 -14.0758 -13.5087 -13.5087 -13.5087 -13.5087 -13.4937 -13.4937 -13.4937 -13.4937 -5.8607 -5.8607 -5.6296 -5.6296 -3.5752 -3.5752 -3.5433 -3.5433 -3.5351 -3.5351 -3.5033 -3.5033 -2.9913 -2.9913 -1.6848 -1.6848 -1.4635 -1.4635 -1.1421 -1.1421 -1.1193 -1.1193 -1.1161 -1.1161 -1.0585 -1.0585 -1.0549 -1.0549 -0.7159 -0.7159 -0.6490 -0.6490 -0.6065 -0.6065 -0.5441 -0.5441 2.8087 2.8087 3.2532 3.2532 3.6082 3.6082 3.6984 3.6984 6.4331 6.4331 k = 0.0000 0.0000 0.0581 ( 7719 PWs) bands (ev): -14.3510 -14.3510 -14.0773 -14.0773 -13.5086 -13.5086 -13.5086 -13.5086 -13.4938 -13.4938 -13.4937 -13.4937 -5.8595 -5.8595 -5.6309 -5.6309 -3.5759 -3.5759 -3.5444 -3.5444 -3.5358 -3.5358 -3.5044 -3.5044 -2.9833 -2.9833 -1.6849 -1.6849 -1.4652 -1.4652 -1.1546 -1.1546 -1.1184 -1.1184 -1.1152 -1.1152 -1.0587 -1.0587 -1.0555 -1.0555 -0.7130 -0.7130 -0.6466 -0.6466 -0.6056 -0.6056 -0.5433 -0.5433 2.8144 2.8144 3.2584 3.2584 3.6060 3.6060 3.6974 3.6974 6.4332 6.4332 k = 0.0000 0.0000 0.0775 ( 7719 PWs) bands (ev): -14.3491 -14.3491 -14.0795 -14.0795 -13.5085 -13.5085 -13.5085 -13.5085 -13.4939 -13.4939 -13.4938 -13.4938 -5.8577 -5.8577 -5.6326 -5.6326 -3.5768 -3.5768 -3.5458 -3.5458 -3.5368 -3.5368 -3.5058 -3.5058 -2.9721 -2.9721 -1.6851 -1.6851 -1.4676 -1.4676 -1.1717 -1.1717 -1.1171 -1.1171 -1.1141 -1.1141 -1.0589 -1.0589 -1.0564 -1.0564 -0.7091 -0.7091 -0.6434 -0.6434 -0.6043 -0.6043 -0.5421 -0.5421 2.8224 2.8224 3.2655 3.2655 3.6027 3.6027 3.6960 3.6960 6.4334 6.4334 k = 0.0000 0.0000 0.0969 ( 7713 PWs) bands (ev): -14.3466 -14.3466 -14.0824 -14.0824 -13.5084 -13.5084 -13.5083 -13.5083 -13.4940 -13.4940 -13.4940 -13.4940 -5.8555 -5.8555 -5.6347 -5.6347 -3.5780 -3.5780 -3.5476 -3.5476 -3.5380 -3.5380 -3.5076 -3.5076 -2.9577 -2.9577 -1.6853 -1.6853 -1.4706 -1.4706 -1.1932 -1.1932 -1.1156 -1.1156 -1.1129 -1.1129 -1.0592 -1.0592 -1.0575 -1.0575 -0.7042 -0.7042 -0.6393 -0.6393 -0.6027 -0.6027 -0.5408 -0.5408 2.8325 2.8325 3.2744 3.2744 3.5985 3.5985 3.6941 3.6941 6.4336 6.4336 k = 0.0000 0.0000 0.1162 ( 7707 PWs) bands (ev): -14.3435 -14.3435 -14.0857 -14.0857 -13.5082 -13.5082 -13.5081 -13.5081 -13.4941 -13.4941 -13.4941 -13.4941 -5.8528 -5.8528 -5.6373 -5.6373 -3.5794 -3.5794 -3.5497 -3.5497 -3.5394 -3.5394 -3.5097 -3.5097 -2.9402 -2.9402 -1.6857 -1.6857 -1.4743 -1.4743 -1.2189 -1.2189 -1.1137 -1.1137 -1.1116 -1.1116 -1.0595 -1.0595 -1.0587 -1.0587 -0.6984 -0.6984 -0.6344 -0.6344 -0.6008 -0.6008 -0.5391 -0.5391 2.8448 2.8448 3.2849 3.2849 3.5933 3.5933 3.6919 3.6919 6.4339 6.4339 k = 0.0000 0.0000 0.1356 ( 7713 PWs) bands (ev): -14.3399 -14.3399 -14.0897 -14.0897 -13.5079 -13.5079 -13.5079 -13.5079 -13.4943 -13.4943 -13.4943 -13.4943 -5.8496 -5.8496 -5.6404 -5.6404 -3.5810 -3.5810 -3.5522 -3.5522 -3.5410 -3.5410 -3.5122 -3.5122 -2.9197 -2.9197 -1.6863 -1.6863 -1.4785 -1.4785 -1.2485 -1.2485 -1.1117 -1.1117 -1.1101 -1.1101 -1.0601 -1.0601 -1.0598 -1.0598 -0.6918 -0.6918 -0.6289 -0.6289 -0.5986 -0.5986 -0.5373 -0.5373 2.8591 2.8591 3.2970 3.2970 3.5871 3.5871 3.6892 3.6892 6.4342 6.4343 k = 0.0000 0.0000 0.1550 ( 7701 PWs) bands (ev): -14.3358 -14.3358 -14.0943 -14.0943 -13.5077 -13.5077 -13.5077 -13.5077 -13.4945 -13.4945 -13.4945 -13.4945 -5.8460 -5.8460 -5.6440 -5.6440 -3.5827 -3.5827 -3.5549 -3.5549 -3.5427 -3.5427 -3.5149 -3.5149 -2.8961 -2.8961 -1.6871 -1.6871 -1.4832 -1.4832 -1.2817 -1.2817 -1.1094 -1.1094 -1.1085 -1.1085 -1.0615 -1.0615 -1.0602 -1.0602 -0.6846 -0.6846 -0.6227 -0.6227 -0.5961 -0.5961 -0.5352 -0.5352 2.8754 2.8754 3.3103 3.3103 3.5797 3.5797 3.6860 3.6860 6.4346 6.4346 k = 0.0000 0.0000 0.1744 ( 7695 PWs) bands (ev): -14.3313 -14.3313 -14.0993 -14.0993 -13.5074 -13.5074 -13.5074 -13.5074 -13.4948 -13.4948 -13.4948 -13.4948 -5.8419 -5.8419 -5.6479 -5.6479 -3.5845 -3.5845 -3.5578 -3.5578 -3.5445 -3.5445 -3.5179 -3.5179 -2.8696 -2.8696 -1.6883 -1.6883 -1.4884 -1.4884 -1.3181 -1.3181 -1.1069 -1.1069 -1.1068 -1.1068 -1.0630 -1.0630 -1.0606 -1.0606 -0.6768 -0.6768 -0.6161 -0.6161 -0.5934 -0.5934 -0.5330 -0.5330 2.8936 2.8936 3.3248 3.3248 3.5711 3.5711 3.6824 3.6824 6.4351 6.4351 k = 0.0000 0.0000 0.1937 ( 7659 PWs) bands (ev): -14.3262 -14.3262 -14.1049 -14.1049 -13.5071 -13.5071 -13.5071 -13.5071 -13.4950 -13.4950 -13.4950 -13.4950 -5.8374 -5.8374 -5.6523 -5.6523 -3.5864 -3.5864 -3.5609 -3.5609 -3.5465 -3.5465 -3.5210 -3.5210 -2.8401 -2.8401 -1.6902 -1.6902 -1.4941 -1.4941 -1.3570 -1.3570 -1.1050 -1.1050 -1.1043 -1.1043 -1.0646 -1.0646 -1.0611 -1.0611 -0.6686 -0.6686 -0.6090 -0.6090 -0.5905 -0.5905 -0.5307 -0.5307 2.9135 2.9135 3.3401 3.3401 3.5614 3.5614 3.6783 3.6783 6.4356 6.4357 k = 0.0000 0.0000 0.2131 ( 7647 PWs) bands (ev): -14.3206 -14.3206 -14.1109 -14.1109 -13.5067 -13.5067 -13.5067 -13.5067 -13.4953 -13.4953 -13.4953 -13.4953 -5.8325 -5.8325 -5.6570 -5.6570 -3.5883 -3.5883 -3.5642 -3.5642 -3.5484 -3.5484 -3.5243 -3.5243 -2.8079 -2.8079 -1.6933 -1.6933 -1.5002 -1.5002 -1.3977 -1.3977 -1.1032 -1.1032 -1.1017 -1.1017 -1.0661 -1.0661 -1.0615 -1.0615 -0.6602 -0.6602 -0.6017 -0.6017 -0.5875 -0.5875 -0.5284 -0.5284 2.9350 2.9350 3.3562 3.3562 3.5504 3.5504 3.6738 3.6738 6.4363 6.4363 k = 0.0000 0.0000 0.2325 ( 7671 PWs) bands (ev): -14.3147 -14.3147 -14.1175 -14.1175 -13.5064 -13.5064 -13.5064 -13.5064 -13.4956 -13.4956 -13.4956 -13.4956 -5.8272 -5.8272 -5.6622 -5.6622 -3.5902 -3.5902 -3.5675 -3.5675 -3.5503 -3.5503 -3.5277 -3.5277 -2.7730 -2.7730 -1.6981 -1.6981 -1.5066 -1.5066 -1.4391 -1.4391 -1.1014 -1.1014 -1.0989 -1.0989 -1.0676 -1.0676 -1.0620 -1.0620 -0.6516 -0.6516 -0.5941 -0.5941 -0.5845 -0.5845 -0.5260 -0.5260 2.9580 2.9580 3.3727 3.3727 3.5382 3.5382 3.6686 3.6686 6.4369 6.4370 k = 0.0000 0.0000 0.2518 ( 7671 PWs) bands (ev): -14.3083 -14.3083 -14.1244 -14.1244 -13.5060 -13.5060 -13.5060 -13.5060 -13.4960 -13.4960 -13.4960 -13.4960 -5.8216 -5.8216 -5.6677 -5.6677 -3.5920 -3.5920 -3.5709 -3.5709 -3.5522 -3.5522 -3.5311 -3.5311 -2.7355 -2.7355 -1.7061 -1.7061 -1.5133 -1.5133 -1.4796 -1.4796 -1.0996 -1.0996 -1.0962 -1.0962 -1.0691 -1.0691 -1.0625 -1.0625 -0.6429 -0.6429 -0.5865 -0.5865 -0.5816 -0.5816 -0.5238 -0.5238 2.9824 2.9824 3.3896 3.3896 3.5245 3.5245 3.6630 3.6630 6.4377 6.4378 k = 0.0000 0.0000 0.2712 ( 7677 PWs) bands (ev): -14.3015 -14.3015 -14.1317 -14.1317 -13.5056 -13.5056 -13.5056 -13.5056 -13.4963 -13.4963 -13.4963 -13.4963 -5.8157 -5.8157 -5.6735 -5.6735 -3.5938 -3.5938 -3.5743 -3.5743 -3.5540 -3.5540 -3.5345 -3.5345 -2.6954 -2.6954 -1.7191 -1.7191 -1.5202 -1.5202 -1.5170 -1.5170 -1.0978 -1.0978 -1.0935 -1.0935 -1.0706 -1.0706 -1.0631 -1.0631 -0.6343 -0.6343 -0.5788 -0.5788 -0.5788 -0.5788 -0.5217 -0.5217 3.0079 3.0079 3.4067 3.4067 3.5096 3.5096 3.6569 3.6569 6.4386 6.4386 k = 0.0000 0.0000 0.2906 ( 7671 PWs) bands (ev): -14.2943 -14.2943 -14.1394 -14.1394 -13.5051 -13.5051 -13.5051 -13.5051 -13.4967 -13.4967 -13.4967 -13.4967 -5.8094 -5.8094 -5.6796 -5.6796 -3.5954 -3.5954 -3.5776 -3.5776 -3.5556 -3.5556 -3.5378 -3.5378 -2.6530 -2.6530 -1.7398 -1.7398 -1.5482 -1.5482 -1.5272 -1.5272 -1.0960 -1.0960 -1.0908 -1.0908 -1.0720 -1.0720 -1.0637 -1.0637 -0.6260 -0.6260 -0.5761 -0.5761 -0.5713 -0.5713 -0.5198 -0.5198 3.0344 3.0344 3.4238 3.4238 3.4933 3.4933 3.6501 3.6501 6.4395 6.4395 k = 0.0000 0.0000 0.3100 ( 7683 PWs) bands (ev): -14.2868 -14.2868 -14.1474 -14.1474 -13.5047 -13.5047 -13.5047 -13.5047 -13.4971 -13.4971 -13.4971 -13.4971 -5.8029 -5.8029 -5.6861 -5.6861 -3.5968 -3.5968 -3.5808 -3.5808 -3.5571 -3.5571 -3.5410 -3.5410 -2.6083 -2.6083 -1.7701 -1.7701 -1.5711 -1.5711 -1.5343 -1.5343 -1.0943 -1.0943 -1.0883 -1.0883 -1.0733 -1.0733 -1.0643 -1.0643 -0.6179 -0.6179 -0.5738 -0.5738 -0.5640 -0.5640 -0.5182 -0.5182 3.0618 3.0618 3.4408 3.4408 3.4755 3.4755 3.6428 3.6428 6.4405 6.4406 k = 0.0000 0.0000 0.3293 ( 7671 PWs) bands (ev): -14.2789 -14.2789 -14.1557 -14.1557 -13.5042 -13.5042 -13.5042 -13.5042 -13.4975 -13.4975 -13.4975 -13.4975 -5.7961 -5.7961 -5.6928 -5.6928 -3.5980 -3.5980 -3.5839 -3.5839 -3.5583 -3.5583 -3.5442 -3.5442 -2.5614 -2.5614 -1.8095 -1.8095 -1.5857 -1.5857 -1.5415 -1.5415 -1.0926 -1.0926 -1.0858 -1.0858 -1.0746 -1.0746 -1.0650 -1.0650 -0.6102 -0.6102 -0.5718 -0.5718 -0.5570 -0.5570 -0.5169 -0.5169 3.0898 3.0898 3.4565 3.4565 3.4575 3.4575 3.6349 3.6349 6.4416 6.4416 k = 0.0000 0.0000 0.3487 ( 7677 PWs) bands (ev): -14.2708 -14.2708 -14.1642 -14.1642 -13.5038 -13.5038 -13.5038 -13.5038 -13.4980 -13.4980 -13.4980 -13.4980 -5.7891 -5.7891 -5.6997 -5.6997 -3.5990 -3.5990 -3.5868 -3.5868 -3.5593 -3.5593 -3.5471 -3.5471 -2.5126 -2.5126 -1.8560 -1.8560 -1.5938 -1.5938 -1.5486 -1.5486 -1.0911 -1.0911 -1.0834 -1.0834 -1.0759 -1.0759 -1.0658 -1.0658 -0.6031 -0.6031 -0.5703 -0.5703 -0.5504 -0.5504 -0.5160 -0.5160 3.1183 3.1183 3.4361 3.4361 3.4739 3.4739 3.6264 3.6264 6.4428 6.4428 k = 0.0000 0.0000 0.3681 ( 7677 PWs) bands (ev): -14.2625 -14.2625 -14.1729 -14.1729 -13.5033 -13.5033 -13.5033 -13.5033 -13.4984 -13.4984 -13.4984 -13.4984 -5.7819 -5.7819 -5.7068 -5.7068 -3.5997 -3.5997 -3.5894 -3.5894 -3.5601 -3.5601 -3.5498 -3.5498 -2.4620 -2.4620 -1.9072 -1.9072 -1.5975 -1.5975 -1.5555 -1.5555 -1.0896 -1.0896 -1.0812 -1.0812 -1.0771 -1.0771 -1.0666 -1.0666 -0.5965 -0.5965 -0.5692 -0.5692 -0.5442 -0.5442 -0.5156 -0.5156 3.1471 3.1471 3.4144 3.4144 3.4899 3.4899 3.6172 3.6172 6.4441 6.4441 k = 0.0000 0.0000 0.3875 ( 7647 PWs) bands (ev): -14.2539 -14.2539 -14.1818 -14.1818 -13.5028 -13.5028 -13.5028 -13.5028 -13.4989 -13.4989 -13.4989 -13.4989 -5.7745 -5.7745 -5.7140 -5.7140 -3.6001 -3.6001 -3.5919 -3.5919 -3.5605 -3.5605 -3.5522 -3.5522 -2.4097 -2.4097 -1.9613 -1.9613 -1.5982 -1.5982 -1.5623 -1.5623 -1.0881 -1.0881 -1.0791 -1.0791 -1.0783 -1.0783 -1.0675 -1.0675 -0.5905 -0.5905 -0.5688 -0.5688 -0.5385 -0.5385 -0.5157 -0.5157 3.1760 3.1760 3.3915 3.3915 3.5055 3.5055 3.6075 3.6075 6.4454 6.4454 k = 0.0000 0.0000 0.4068 ( 7647 PWs) bands (ev): -14.2451 -14.2451 -14.1908 -14.1908 -13.5023 -13.5023 -13.5023 -13.5023 -13.4993 -13.4993 -13.4993 -13.4993 -5.7671 -5.7671 -5.7215 -5.7215 -3.6003 -3.6003 -3.5940 -3.5940 -3.5606 -3.5606 -3.5544 -3.5544 -2.3560 -2.3560 -2.0172 -2.0172 -1.5970 -1.5970 -1.5689 -1.5689 -1.0867 -1.0867 -1.0794 -1.0794 -1.0772 -1.0772 -1.0685 -1.0685 -0.5852 -0.5852 -0.5689 -0.5689 -0.5335 -0.5335 -0.5163 -0.5163 3.2048 3.2048 3.3674 3.3674 3.5204 3.5204 3.5970 3.5970 6.4468 6.4468 k = 0.0000 0.0000 0.4262 ( 7659 PWs) bands (ev): -14.2362 -14.2362 -14.1998 -14.1998 -13.5018 -13.5018 -13.5018 -13.5018 -13.4998 -13.4998 -13.4998 -13.4998 -5.7595 -5.7595 -5.7290 -5.7290 -3.6001 -3.6001 -3.5959 -3.5959 -3.5604 -3.5604 -3.5563 -3.5563 -2.3011 -2.3011 -2.0741 -2.0741 -1.5943 -1.5943 -1.5750 -1.5750 -1.0854 -1.0854 -1.0806 -1.0806 -1.0754 -1.0754 -1.0696 -1.0696 -0.5806 -0.5806 -0.5698 -0.5698 -0.5290 -0.5290 -0.5176 -0.5176 3.2334 3.2334 3.3423 3.3423 3.5348 3.5348 3.5859 3.5859 6.4483 6.4484 k = 0.0000 0.0000 0.4456 ( 7658 PWs) bands (ev): -14.2272 -14.2272 -14.2090 -14.2090 -13.5013 -13.5013 -13.5013 -13.5013 -13.5003 -13.5003 -13.5003 -13.5003 -5.7519 -5.7519 -5.7366 -5.7366 -3.5995 -3.5995 -3.5974 -3.5974 -3.5599 -3.5599 -3.5578 -3.5578 -2.2451 -2.2451 -2.1313 -2.1313 -1.5906 -1.5906 -1.5808 -1.5808 -1.0842 -1.0842 -1.0818 -1.0818 -1.0737 -1.0737 -1.0709 -1.0709 -0.5768 -0.5768 -0.5714 -0.5714 -0.5252 -0.5252 -0.5194 -0.5194 3.2616 3.2616 3.3162 3.3162 3.5486 3.5486 3.5741 3.5741 6.4498 6.4499 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2181 -14.2181 -14.2181 -14.2181 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -5.7442 -5.7442 -5.7442 -5.7442 -3.5986 -3.5986 -3.5986 -3.5986 -3.5590 -3.5590 -3.5590 -3.5590 -2.1884 -2.1884 -2.1884 -2.1884 -1.5860 -1.5860 -1.5860 -1.5860 -1.0830 -1.0830 -1.0830 -1.0830 -1.0722 -1.0722 -1.0722 -1.0722 -0.5737 -0.5737 -0.5737 -0.5737 -0.5220 -0.5220 -0.5220 -0.5220 3.2892 3.2892 3.2892 3.2892 3.5617 3.5617 3.5617 3.5617 6.4514 6.4514 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2181 -14.2181 -14.2181 -14.2181 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -5.7442 -5.7442 -5.7442 -5.7442 -3.5986 -3.5986 -3.5986 -3.5986 -3.5590 -3.5590 -3.5590 -3.5590 -2.1884 -2.1884 -2.1884 -2.1884 -1.5860 -1.5860 -1.5860 -1.5860 -1.0830 -1.0830 -1.0830 -1.0830 -1.0722 -1.0722 -1.0722 -1.0722 -0.5737 -0.5737 -0.5737 -0.5737 -0.5220 -0.5220 -0.5220 -0.5220 3.2892 3.2892 3.2892 3.2892 3.5617 3.5617 3.5617 3.5617 6.4514 6.4514 k = 0.0167 0.0096 0.4649 ( 7668 PWs) bands (ev): -14.2177 -14.2177 -14.2177 -14.2177 -13.5011 -13.5011 -13.5011 -13.5011 -13.5010 -13.5010 -13.5010 -13.5010 -5.7442 -5.7442 -5.7442 -5.7442 -3.5981 -3.5981 -3.5981 -3.5981 -3.5584 -3.5584 -3.5584 -3.5584 -2.1880 -2.1880 -2.1880 -2.1880 -1.5849 -1.5849 -1.5849 -1.5849 -1.0836 -1.0836 -1.0836 -1.0836 -1.0728 -1.0728 -1.0728 -1.0728 -0.5749 -0.5749 -0.5748 -0.5748 -0.5232 -0.5232 -0.5232 -0.5232 3.2892 3.2892 3.2892 3.2892 3.5625 3.5625 3.5625 3.5625 6.4509 6.4509 k = 0.0333 0.0192 0.4649 ( 7656 PWs) bands (ev): -14.2165 -14.2165 -14.2165 -14.2165 -13.5022 -13.5022 -13.5022 -13.5022 -13.5015 -13.5015 -13.5015 -13.5015 -5.7441 -5.7441 -5.7441 -5.7441 -3.5965 -3.5965 -3.5965 -3.5965 -3.5564 -3.5564 -3.5564 -3.5564 -2.1868 -2.1868 -2.1868 -2.1868 -1.5816 -1.5816 -1.5816 -1.5816 -1.0855 -1.0855 -1.0855 -1.0855 -1.0743 -1.0743 -1.0743 -1.0743 -0.5786 -0.5786 -0.5784 -0.5784 -0.5269 -0.5269 -0.5267 -0.5267 3.2892 3.2892 3.2892 3.2892 3.5649 3.5649 3.5649 3.5649 6.4488 6.4498 k = 0.0500 0.0289 0.4649 ( 7662 PWs) bands (ev): -14.2145 -14.2145 -14.2145 -14.2145 -13.5039 -13.5039 -13.5039 -13.5039 -13.5024 -13.5024 -13.5024 -13.5024 -5.7439 -5.7439 -5.7439 -5.7439 -3.5945 -3.5945 -3.5945 -3.5945 -3.5526 -3.5526 -3.5526 -3.5526 -2.1847 -2.1847 -2.1847 -2.1847 -1.5762 -1.5762 -1.5762 -1.5762 -1.0888 -1.0888 -1.0887 -1.0887 -1.0767 -1.0767 -1.0766 -1.0766 -0.5854 -0.5854 -0.5848 -0.5848 -0.5323 -0.5323 -0.5317 -0.5317 3.2893 3.2893 3.2893 3.2893 3.5688 3.5688 3.5688 3.5688 6.4449 6.4449 k = 0.0667 0.0385 0.4649 ( 7666 PWs) bands (ev): -14.2117 -14.2117 -14.2117 -14.2117 -13.5064 -13.5064 -13.5064 -13.5064 -13.5036 -13.5036 -13.5036 -13.5036 -5.7437 -5.7437 -5.7437 -5.7437 -3.5927 -3.5927 -3.5926 -3.5926 -3.5464 -3.5464 -3.5463 -3.5463 -2.1818 -2.1818 -2.1818 -2.1818 -1.5688 -1.5688 -1.5688 -1.5688 -1.0938 -1.0938 -1.0937 -1.0937 -1.0797 -1.0797 -1.0794 -1.0794 -0.5959 -0.5959 -0.5946 -0.5946 -0.5388 -0.5388 -0.5373 -0.5373 3.2893 3.2893 3.2893 3.2893 3.5739 3.5739 3.5740 3.5740 6.4390 6.4390 k = 0.0833 0.0481 0.4649 ( 7646 PWs) bands (ev): -14.2081 -14.2081 -14.2081 -14.2081 -13.5095 -13.5095 -13.5095 -13.5095 -13.5051 -13.5051 -13.5051 -13.5051 -5.7433 -5.7433 -5.7433 -5.7433 -3.5915 -3.5915 -3.5914 -3.5914 -3.5372 -3.5372 -3.5371 -3.5371 -2.1783 -2.1783 -2.1782 -2.1782 -1.5595 -1.5595 -1.5595 -1.5595 -1.1005 -1.1005 -1.1004 -1.1004 -1.0830 -1.0830 -1.0827 -1.0827 -0.6103 -0.6103 -0.6082 -0.6082 -0.5453 -0.5453 -0.5429 -0.5429 3.2894 3.2894 3.2894 3.2894 3.5801 3.5801 3.5802 3.5802 6.4315 6.4315 k = 0.1000 0.0577 0.4649 ( 7644 PWs) bands (ev): -14.2038 -14.2038 -14.2038 -14.2038 -13.5133 -13.5133 -13.5133 -13.5133 -13.5070 -13.5070 -13.5069 -13.5069 -5.7428 -5.7428 -5.7428 -5.7428 -3.5911 -3.5911 -3.5909 -3.5909 -3.5252 -3.5252 -3.5250 -3.5250 -2.1740 -2.1740 -2.1740 -2.1740 -1.5487 -1.5487 -1.5487 -1.5487 -1.1090 -1.1090 -1.1090 -1.1090 -1.0866 -1.0866 -1.0862 -1.0862 -0.6285 -0.6285 -0.6256 -0.6256 -0.5516 -0.5516 -0.5482 -0.5482 3.2894 3.2894 3.2895 3.2895 3.5869 3.5869 3.5871 3.5871 6.4225 6.4226 k = 0.1167 0.0674 0.4649 ( 7648 PWs) bands (ev): -14.1987 -14.1987 -14.1987 -14.1987 -13.5178 -13.5178 -13.5178 -13.5178 -13.5090 -13.5090 -13.5090 -13.5090 -5.7422 -5.7422 -5.7422 -5.7422 -3.5913 -3.5913 -3.5910 -3.5910 -3.5105 -3.5105 -3.5103 -3.5103 -2.1691 -2.1691 -2.1691 -2.1691 -1.5367 -1.5367 -1.5367 -1.5367 -1.1196 -1.1196 -1.1194 -1.1194 -1.0903 -1.0903 -1.0899 -1.0899 -0.6499 -0.6499 -0.6462 -0.6462 -0.5575 -0.5575 -0.5532 -0.5532 3.2895 3.2895 3.2896 3.2896 3.5941 3.5941 3.5944 3.5944 6.4123 6.4123 k = 0.1333 0.0770 0.4649 ( 7640 PWs) bands (ev): -14.1929 -14.1929 -14.1929 -14.1929 -13.5230 -13.5230 -13.5230 -13.5230 -13.5114 -13.5114 -13.5114 -13.5114 -5.7415 -5.7415 -5.7414 -5.7414 -3.5918 -3.5918 -3.5915 -3.5915 -3.4934 -3.4934 -3.4933 -3.4933 -2.1637 -2.1637 -2.1636 -2.1636 -1.5237 -1.5237 -1.5237 -1.5237 -1.1321 -1.1321 -1.1317 -1.1317 -1.0940 -1.0940 -1.0935 -1.0935 -0.6737 -0.6737 -0.6695 -0.6695 -0.5631 -0.5631 -0.5578 -0.5578 3.2896 3.2896 3.2897 3.2897 3.6012 3.6012 3.6016 3.6016 6.4011 6.4011 k = 0.1500 0.0866 0.4649 ( 7656 PWs) bands (ev): -14.1865 -14.1865 -14.1865 -14.1865 -13.5288 -13.5288 -13.5288 -13.5288 -13.5139 -13.5139 -13.5139 -13.5139 -5.7405 -5.7405 -5.7405 -5.7405 -3.5924 -3.5924 -3.5921 -3.5921 -3.4745 -3.4745 -3.4743 -3.4743 -2.1578 -2.1578 -2.1577 -2.1577 -1.5102 -1.5102 -1.5102 -1.5102 -1.1465 -1.1465 -1.1458 -1.1458 -1.0974 -1.0974 -1.0970 -1.0970 -0.6993 -0.6993 -0.6946 -0.6946 -0.5684 -0.5684 -0.5623 -0.5623 3.2897 3.2897 3.2899 3.2899 3.6079 3.6079 3.6085 3.6085 6.3889 6.3889 k = 0.1667 0.0962 0.4649 ( 7670 PWs) bands (ev): -14.1793 -14.1793 -14.1793 -14.1793 -13.5352 -13.5352 -13.5352 -13.5352 -13.5166 -13.5166 -13.5166 -13.5166 -5.7394 -5.7394 -5.7393 -5.7393 -3.5929 -3.5929 -3.5926 -3.5926 -3.4538 -3.4538 -3.4538 -3.4538 -2.1515 -2.1515 -2.1515 -2.1515 -1.4967 -1.4967 -1.4966 -1.4966 -1.1628 -1.1628 -1.1616 -1.1616 -1.1003 -1.1003 -1.1000 -1.1000 -0.7260 -0.7260 -0.7210 -0.7210 -0.5735 -0.5735 -0.5667 -0.5667 3.2898 3.2898 3.2900 3.2900 3.6139 3.6139 3.6147 3.6147 6.3759 6.3759 k = 0.1833 0.1058 0.4649 ( 7670 PWs) bands (ev): -14.1715 -14.1715 -14.1715 -14.1715 -13.5423 -13.5423 -13.5423 -13.5423 -13.5195 -13.5195 -13.5195 -13.5195 -5.7380 -5.7380 -5.7379 -5.7379 -3.5933 -3.5933 -3.5929 -3.5929 -3.4319 -3.4319 -3.4319 -3.4319 -2.1450 -2.1450 -2.1449 -2.1449 -1.4838 -1.4838 -1.4836 -1.4836 -1.1808 -1.1808 -1.1790 -1.1790 -1.1026 -1.1026 -1.1024 -1.1024 -0.7532 -0.7532 -0.7479 -0.7479 -0.5783 -0.5783 -0.5707 -0.5707 3.2899 3.2899 3.2902 3.2902 3.6189 3.6189 3.6198 3.6198 6.3624 6.3624 k = 0.2000 0.1155 0.4649 ( 7674 PWs) bands (ev): -14.1632 -14.1632 -14.1632 -14.1632 -13.5500 -13.5500 -13.5500 -13.5500 -13.5225 -13.5225 -13.5225 -13.5225 -5.7364 -5.7364 -5.7364 -5.7364 -3.5933 -3.5933 -3.5929 -3.5929 -3.4091 -3.4091 -3.4090 -3.4090 -2.1383 -2.1383 -2.1382 -2.1382 -1.4719 -1.4719 -1.4717 -1.4717 -1.2002 -1.2002 -1.1977 -1.1977 -1.1040 -1.1040 -1.1039 -1.1039 -0.7803 -0.7803 -0.7748 -0.7748 -0.5827 -0.5827 -0.5745 -0.5745 3.2900 3.2900 3.2903 3.2903 3.6226 3.6226 3.6237 3.6237 6.3483 6.3483 k = 0.2167 0.1251 0.4649 ( 7664 PWs) bands (ev): -14.1542 -14.1542 -14.1542 -14.1542 -13.5582 -13.5582 -13.5582 -13.5582 -13.5255 -13.5255 -13.5255 -13.5255 -5.7346 -5.7346 -5.7346 -5.7346 -3.5928 -3.5928 -3.5924 -3.5924 -3.3857 -3.3857 -3.3856 -3.3856 -2.1315 -2.1315 -2.1313 -2.1313 -1.4617 -1.4617 -1.4614 -1.4614 -1.2208 -1.2208 -1.2176 -1.2176 -1.1044 -1.1044 -1.1043 -1.1043 -0.8070 -0.8070 -0.8013 -0.8013 -0.5867 -0.5867 -0.5779 -0.5779 3.2901 3.2901 3.2905 3.2905 3.6249 3.6249 3.6262 3.6262 6.3340 6.3340 k = 0.2333 0.1347 0.4649 ( 7672 PWs) bands (ev): -14.1448 -14.1448 -14.1448 -14.1448 -13.5669 -13.5669 -13.5669 -13.5669 -13.5286 -13.5286 -13.5286 -13.5286 -5.7327 -5.7327 -5.7326 -5.7326 -3.5918 -3.5918 -3.5913 -3.5913 -3.3621 -3.3621 -3.3618 -3.3618 -2.1247 -2.1247 -2.1245 -2.1245 -1.4538 -1.4538 -1.4533 -1.4533 -1.2421 -1.2421 -1.2381 -1.2381 -1.1037 -1.1037 -1.1032 -1.1032 -0.8328 -0.8328 -0.8269 -0.8269 -0.5901 -0.5901 -0.5807 -0.5807 3.2901 3.2901 3.2906 3.2906 3.6256 3.6256 3.6271 3.6271 6.3194 6.3194 k = 0.2500 0.1443 0.4649 ( 7664 PWs) bands (ev): -14.1350 -14.1350 -14.1350 -14.1350 -13.5761 -13.5761 -13.5761 -13.5761 -13.5317 -13.5317 -13.5317 -13.5317 -5.7305 -5.7305 -5.7304 -5.7304 -3.5901 -3.5901 -3.5897 -3.5897 -3.3385 -3.3385 -3.3382 -3.3382 -2.1181 -2.1181 -2.1178 -2.1178 -1.4486 -1.4486 -1.4479 -1.4479 -1.2635 -1.2635 -1.2587 -1.2587 -1.1019 -1.1019 -1.1010 -1.1010 -0.8575 -0.8575 -0.8513 -0.8513 -0.5928 -0.5928 -0.5829 -0.5829 3.2901 3.2901 3.2907 3.2907 3.6248 3.6248 3.6264 3.6264 6.3047 6.3047 k = 0.2667 0.1540 0.4649 ( 7668 PWs) bands (ev): -14.1247 -14.1247 -14.1247 -14.1247 -13.5857 -13.5857 -13.5857 -13.5857 -13.5348 -13.5348 -13.5348 -13.5348 -5.7282 -5.7282 -5.7281 -5.7281 -3.5878 -3.5878 -3.5874 -3.5874 -3.3155 -3.3155 -3.3150 -3.3150 -2.1117 -2.1117 -2.1114 -2.1114 -1.4464 -1.4464 -1.4455 -1.4455 -1.2843 -1.2843 -1.2788 -1.2788 -1.0991 -1.0991 -1.0976 -1.0976 -0.8807 -0.8807 -0.8742 -0.8742 -0.5947 -0.5947 -0.5844 -0.5844 3.2900 3.2900 3.2907 3.2907 3.6224 3.6224 3.6241 3.6241 6.2901 6.2901 k = 0.2833 0.1636 0.4649 ( 7660 PWs) bands (ev): -14.1142 -14.1142 -14.1142 -14.1142 -13.5956 -13.5956 -13.5956 -13.5956 -13.5378 -13.5378 -13.5378 -13.5378 -5.7258 -5.7258 -5.7257 -5.7257 -3.5848 -3.5848 -3.5844 -3.5844 -3.2931 -3.2931 -3.2925 -3.2925 -2.1055 -2.1055 -2.1052 -2.1052 -1.4474 -1.4474 -1.4464 -1.4464 -1.3039 -1.3039 -1.2978 -1.2978 -1.0958 -1.0958 -1.0935 -1.0935 -0.9023 -0.9023 -0.8952 -0.8952 -0.5956 -0.5956 -0.5850 -0.5850 3.2899 3.2899 3.2906 3.2906 3.6185 3.6185 3.6203 3.6203 6.2757 6.2757 k = 0.3000 0.1732 0.4649 ( 7664 PWs) bands (ev): -14.1035 -14.1035 -14.1035 -14.1035 -13.6057 -13.6057 -13.6057 -13.6057 -13.5407 -13.5407 -13.5407 -13.5407 -5.7233 -5.7233 -5.7232 -5.7232 -3.5811 -3.5811 -3.5807 -3.5807 -3.2719 -3.2719 -3.2712 -3.2712 -2.0998 -2.0998 -2.0993 -2.0993 -1.4515 -1.4515 -1.4505 -1.4505 -1.3217 -1.3217 -1.3152 -1.3152 -1.0927 -1.0927 -1.0894 -1.0894 -0.9218 -0.9218 -0.9141 -0.9141 -0.5954 -0.5954 -0.5847 -0.5847 3.2896 3.2896 3.2904 3.2904 3.6134 3.6134 3.6153 3.6153 6.2616 6.2616 k = 0.3167 0.1828 0.4649 ( 7662 PWs) bands (ev): -14.0927 -14.0927 -14.0927 -14.0927 -13.6161 -13.6161 -13.6160 -13.6160 -13.5436 -13.5436 -13.5435 -13.5435 -5.7207 -5.7207 -5.7206 -5.7206 -3.5768 -3.5768 -3.5764 -3.5764 -3.2521 -3.2521 -3.2513 -3.2513 -2.0944 -2.0944 -2.0939 -2.0939 -1.4585 -1.4585 -1.4576 -1.4576 -1.3371 -1.3371 -1.3305 -1.3305 -1.0905 -1.0905 -1.0861 -1.0861 -0.9389 -0.9389 -0.9303 -0.9303 -0.5941 -0.5941 -0.5835 -0.5835 3.2892 3.2892 3.2901 3.2901 3.6072 3.6072 3.6091 3.6091 6.2479 6.2479 k = 0.3333 0.1925 0.4649 ( 7666 PWs) bands (ev): -14.0819 -14.0819 -14.0819 -14.0819 -13.6264 -13.6264 -13.6264 -13.6264 -13.5462 -13.5462 -13.5462 -13.5462 -5.7181 -5.7181 -5.7180 -5.7180 -3.5719 -3.5719 -3.5716 -3.5716 -3.2340 -3.2340 -3.2330 -3.2330 -2.0894 -2.0894 -2.0888 -2.0888 -1.4677 -1.4677 -1.4671 -1.4671 -1.3500 -1.3500 -1.3435 -1.3435 -1.0901 -1.0901 -1.0845 -1.0845 -0.9529 -0.9529 -0.9435 -0.9435 -0.5918 -0.5918 -0.5813 -0.5813 3.2887 3.2887 3.2897 3.2897 3.6002 3.6002 3.6021 3.6021 6.2348 6.2348 k = 0.3500 0.2021 0.4649 ( 7652 PWs) bands (ev): -14.0712 -14.0712 -14.0712 -14.0712 -13.6367 -13.6367 -13.6367 -13.6367 -13.5487 -13.5487 -13.5487 -13.5487 -5.7156 -5.7156 -5.7155 -5.7155 -3.5666 -3.5666 -3.5663 -3.5663 -3.2177 -3.2177 -3.2167 -3.2167 -2.0848 -2.0848 -2.0841 -2.0841 -1.4784 -1.4784 -1.4782 -1.4782 -1.3604 -1.3604 -1.3542 -1.3542 -1.0921 -1.0921 -1.0855 -1.0855 -0.9633 -0.9633 -0.9534 -0.9534 -0.5885 -0.5885 -0.5784 -0.5784 3.2881 3.2881 3.2891 3.2891 3.5928 3.5928 3.5946 3.5946 6.2225 6.2225 k = 0.3667 0.2117 0.4649 ( 7658 PWs) bands (ev): -14.0608 -14.0608 -14.0608 -14.0608 -13.6467 -13.6467 -13.6467 -13.6467 -13.5510 -13.5510 -13.5510 -13.5510 -5.7132 -5.7132 -5.7130 -5.7130 -3.5610 -3.5610 -3.5607 -3.5607 -3.2034 -3.2034 -3.2023 -3.2023 -2.0806 -2.0806 -2.0798 -2.0798 -1.4900 -1.4900 -1.4900 -1.4900 -1.3686 -1.3686 -1.3628 -1.3628 -1.0967 -1.0967 -1.0896 -1.0896 -0.9701 -0.9701 -0.9601 -0.9601 -0.5843 -0.5843 -0.5748 -0.5748 3.2874 3.2874 3.2884 3.2884 3.5851 3.5851 3.5868 3.5868 6.2110 6.2111 k = 0.3833 0.2213 0.4649 ( 7654 PWs) bands (ev): -14.0508 -14.0508 -14.0508 -14.0508 -13.6563 -13.6563 -13.6563 -13.6563 -13.5531 -13.5531 -13.5530 -13.5530 -5.7109 -5.7109 -5.7108 -5.7108 -3.5552 -3.5552 -3.5550 -3.5550 -3.1912 -3.1912 -3.1901 -3.1901 -2.0767 -2.0767 -2.0759 -2.0759 -1.5019 -1.5019 -1.5016 -1.5016 -1.3748 -1.3748 -1.3695 -1.3695 -1.1035 -1.1035 -1.0963 -1.0963 -0.9735 -0.9735 -0.9640 -0.9640 -0.5795 -0.5795 -0.5708 -0.5708 3.2867 3.2867 3.2876 3.2876 3.5776 3.5776 3.5791 3.5791 6.2005 6.2006 k = 0.4000 0.2309 0.4649 ( 7654 PWs) bands (ev): -14.0415 -14.0415 -14.0415 -14.0415 -13.6653 -13.6653 -13.6653 -13.6653 -13.5549 -13.5549 -13.5549 -13.5549 -5.7088 -5.7088 -5.7087 -5.7087 -3.5495 -3.5495 -3.5493 -3.5493 -3.1810 -3.1810 -3.1800 -3.1800 -2.0731 -2.0731 -2.0723 -2.0723 -1.5132 -1.5132 -1.5128 -1.5128 -1.3794 -1.3794 -1.3746 -1.3746 -1.1116 -1.1116 -1.1049 -1.1049 -0.9745 -0.9745 -0.9660 -0.9660 -0.5744 -0.5744 -0.5666 -0.5666 3.2858 3.2858 3.2867 3.2867 3.5704 3.5704 3.5718 3.5718 6.1912 6.1913 k = 0.4167 0.2406 0.4649 ( 7644 PWs) bands (ev): -14.0331 -14.0331 -14.0331 -14.0331 -13.6736 -13.6736 -13.6735 -13.6735 -13.5565 -13.5565 -13.5565 -13.5565 -5.7069 -5.7069 -5.7068 -5.7068 -3.5441 -3.5441 -3.5439 -3.5439 -3.1729 -3.1729 -3.1719 -3.1719 -2.0699 -2.0699 -2.0692 -2.0692 -1.5235 -1.5235 -1.5230 -1.5230 -1.3824 -1.3824 -1.3783 -1.3783 -1.1201 -1.1201 -1.1142 -1.1142 -0.9740 -0.9740 -0.9667 -0.9667 -0.5692 -0.5692 -0.5625 -0.5625 3.2850 3.2850 3.2858 3.2858 3.5639 3.5639 3.5651 3.5651 6.1832 6.1832 k = 0.4333 0.2502 0.4649 ( 7636 PWs) bands (ev): -14.0257 -14.0257 -14.0257 -14.0257 -13.6807 -13.6807 -13.6807 -13.6807 -13.5578 -13.5578 -13.5578 -13.5578 -5.7053 -5.7053 -5.7052 -5.7052 -3.5392 -3.5392 -3.5391 -3.5391 -3.1665 -3.1665 -3.1656 -3.1656 -2.0671 -2.0671 -2.0664 -2.0664 -1.5323 -1.5323 -1.5319 -1.5319 -1.3843 -1.3843 -1.3809 -1.3809 -1.1283 -1.1283 -1.1233 -1.1233 -0.9728 -0.9728 -0.9669 -0.9669 -0.5643 -0.5643 -0.5588 -0.5588 3.2842 3.2842 3.2850 3.2850 3.5583 3.5583 3.5592 3.5592 6.1765 6.1766 k = 0.4500 0.2598 0.4649 ( 7628 PWs) bands (ev): -14.0197 -14.0197 -14.0197 -14.0197 -13.6866 -13.6866 -13.6866 -13.6866 -13.5588 -13.5588 -13.5588 -13.5588 -5.7040 -5.7040 -5.7040 -5.7040 -3.5351 -3.5351 -3.5350 -3.5350 -3.1618 -3.1618 -3.1611 -3.1611 -2.0647 -2.0647 -2.0642 -2.0642 -1.5395 -1.5395 -1.5391 -1.5391 -1.3852 -1.3852 -1.3826 -1.3826 -1.1352 -1.1352 -1.1314 -1.1314 -0.9713 -0.9713 -0.9669 -0.9669 -0.5600 -0.5600 -0.5558 -0.5558 3.2836 3.2836 3.2842 3.2842 3.5538 3.5538 3.5545 3.5545 6.1713 6.1714 k = 0.4667 0.2694 0.4649 ( 7628 PWs) bands (ev): -14.0152 -14.0152 -14.0152 -14.0152 -13.6910 -13.6910 -13.6910 -13.6910 -13.5596 -13.5596 -13.5595 -13.5595 -5.7031 -5.7031 -5.7031 -5.7031 -3.5320 -3.5320 -3.5319 -3.5319 -3.1586 -3.1586 -3.1581 -3.1581 -2.0629 -2.0629 -2.0626 -2.0626 -1.5448 -1.5448 -1.5445 -1.5445 -1.3855 -1.3855 -1.3836 -1.3836 -1.1404 -1.1404 -1.1378 -1.1378 -0.9699 -0.9699 -0.9669 -0.9669 -0.5565 -0.5565 -0.5537 -0.5537 3.2831 3.2831 3.2835 3.2835 3.5505 3.5505 3.5510 3.5510 6.1677 6.1677 k = 0.4833 0.2791 0.4649 ( 7630 PWs) bands (ev): -14.0124 -14.0124 -14.0124 -14.0124 -13.6937 -13.6937 -13.6937 -13.6937 -13.5600 -13.5600 -13.5600 -13.5600 -5.7025 -5.7025 -5.7025 -5.7025 -3.5300 -3.5300 -3.5300 -3.5300 -3.1567 -3.1567 -3.1564 -3.1564 -2.0618 -2.0618 -2.0616 -2.0616 -1.5480 -1.5480 -1.5479 -1.5479 -1.3853 -1.3853 -1.3844 -1.3844 -1.1435 -1.1435 -1.1422 -1.1422 -0.9687 -0.9687 -0.9672 -0.9672 -0.5540 -0.5540 -0.5526 -0.5526 3.2828 3.2828 3.2830 3.2830 3.5485 3.5485 3.5487 3.5487 6.1657 6.1661 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0114 -14.0114 -14.0114 -14.0114 -13.6947 -13.6947 -13.6947 -13.6947 -13.5601 -13.5601 -13.5601 -13.5601 -5.7023 -5.7023 -5.7023 -5.7023 -3.5294 -3.5294 -3.5294 -3.5294 -3.1559 -3.1559 -3.1559 -3.1559 -2.0613 -2.0613 -2.0613 -2.0613 -1.5491 -1.5491 -1.5491 -1.5491 -1.3849 -1.3849 -1.3849 -1.3849 -1.1441 -1.1441 -1.1441 -1.1441 -0.9678 -0.9678 -0.9678 -0.9678 -0.5527 -0.5527 -0.5527 -0.5527 3.2828 3.2828 3.2828 3.2828 3.5479 3.5479 3.5479 3.5479 6.1652 6.1652 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0114 -14.0114 -14.0114 -14.0114 -13.6947 -13.6947 -13.6947 -13.6947 -13.5601 -13.5601 -13.5601 -13.5601 -5.7023 -5.7023 -5.7023 -5.7023 -3.5294 -3.5294 -3.5294 -3.5294 -3.1559 -3.1559 -3.1559 -3.1559 -2.0613 -2.0613 -2.0613 -2.0613 -1.5491 -1.5491 -1.5491 -1.5491 -1.3849 -1.3849 -1.3849 -1.3849 -1.1441 -1.1441 -1.1441 -1.1441 -0.9678 -0.9678 -0.9678 -0.9678 -0.5527 -0.5527 -0.5527 -0.5527 3.2828 3.2828 3.2828 3.2828 3.5479 3.5479 3.5479 3.5479 6.1652 6.1652 k = 0.4907 0.3047 0.4649 ( 7632 PWs) bands (ev): -14.0112 -14.0112 -14.0112 -14.0112 -13.6945 -13.6945 -13.6945 -13.6945 -13.5605 -13.5605 -13.5605 -13.5605 -5.7021 -5.7021 -5.7021 -5.7021 -3.5291 -3.5291 -3.5289 -3.5289 -3.1570 -3.1570 -3.1567 -3.1567 -2.0609 -2.0609 -2.0606 -2.0606 -1.5507 -1.5507 -1.5483 -1.5483 -1.3851 -1.3851 -1.3836 -1.3836 -1.1449 -1.1449 -1.1439 -1.1439 -0.9685 -0.9685 -0.9679 -0.9679 -0.5520 -0.5520 -0.5519 -0.5519 3.2829 3.2829 3.2829 3.2829 3.5469 3.5469 3.5469 3.5469 6.1656 6.1656 k = 0.4815 0.3208 0.4649 ( 7630 PWs) bands (ev): -14.0107 -14.0107 -14.0107 -14.0107 -13.6940 -13.6940 -13.6940 -13.6940 -13.5617 -13.5617 -13.5617 -13.5617 -5.7014 -5.7014 -5.7014 -5.7014 -3.5282 -3.5282 -3.5277 -3.5277 -3.1599 -3.1599 -3.1593 -3.1593 -2.0596 -2.0596 -2.0589 -2.0589 -1.5531 -1.5531 -1.5485 -1.5485 -1.3841 -1.3841 -1.3810 -1.3810 -1.1463 -1.1463 -1.1443 -1.1443 -0.9700 -0.9700 -0.9689 -0.9689 -0.5497 -0.5497 -0.5495 -0.5495 3.2832 3.2832 3.2832 3.2832 3.5438 3.5438 3.5438 3.5438 6.1665 6.1667 k = 0.4722 0.3368 0.4649 ( 7630 PWs) bands (ev): -14.0098 -14.0098 -14.0098 -14.0098 -13.6932 -13.6932 -13.6932 -13.6932 -13.5637 -13.5637 -13.5637 -13.5637 -5.7003 -5.7003 -5.7003 -5.7003 -3.5265 -3.5265 -3.5258 -3.5258 -3.1646 -3.1646 -3.1636 -3.1636 -2.0572 -2.0572 -2.0562 -2.0562 -1.5563 -1.5563 -1.5495 -1.5495 -1.3819 -1.3819 -1.3774 -1.3774 -1.1482 -1.1482 -1.1453 -1.1453 -0.9722 -0.9722 -0.9705 -0.9705 -0.5459 -0.5459 -0.5457 -0.5457 3.2837 3.2837 3.2837 3.2837 3.5388 3.5388 3.5388 3.5388 6.1681 6.1685 k = 0.4630 0.3528 0.4649 ( 7638 PWs) bands (ev): -14.0085 -14.0085 -14.0085 -14.0085 -13.6921 -13.6921 -13.6921 -13.6921 -13.5664 -13.5664 -13.5664 -13.5664 -5.6988 -5.6988 -5.6987 -5.6987 -3.5240 -3.5240 -3.5230 -3.5230 -3.1710 -3.1710 -3.1696 -3.1696 -2.0539 -2.0539 -2.0525 -2.0525 -1.5602 -1.5602 -1.5513 -1.5513 -1.3785 -1.3785 -1.3728 -1.3728 -1.1508 -1.1508 -1.1468 -1.1468 -0.9752 -0.9752 -0.9729 -0.9729 -0.5408 -0.5408 -0.5406 -0.5406 3.2844 3.2844 3.2844 3.2844 3.5319 3.5319 3.5320 3.5320 6.1704 6.1708 k = 0.4537 0.3689 0.4649 ( 7634 PWs) bands (ev): -14.0069 -14.0069 -14.0069 -14.0069 -13.6906 -13.6906 -13.6906 -13.6906 -13.5698 -13.5698 -13.5698 -13.5698 -5.6969 -5.6969 -5.6969 -5.6969 -3.5207 -3.5207 -3.5195 -3.5195 -3.1791 -3.1791 -3.1773 -3.1773 -2.0497 -2.0497 -2.0480 -2.0480 -1.5646 -1.5646 -1.5540 -1.5540 -1.3740 -1.3740 -1.3673 -1.3673 -1.1539 -1.1539 -1.1489 -1.1489 -0.9788 -0.9788 -0.9760 -0.9760 -0.5346 -0.5346 -0.5343 -0.5343 3.2852 3.2852 3.2853 3.2853 3.5235 3.5235 3.5236 3.5236 6.1733 6.1736 k = 0.4444 0.3849 0.4649 ( 7630 PWs) bands (ev): -14.0050 -14.0050 -14.0050 -14.0050 -13.6889 -13.6889 -13.6889 -13.6889 -13.5738 -13.5738 -13.5738 -13.5738 -5.6947 -5.6947 -5.6947 -5.6947 -3.5165 -3.5165 -3.5150 -3.5150 -3.1886 -3.1886 -3.1865 -3.1865 -2.0447 -2.0447 -2.0427 -2.0427 -1.5696 -1.5696 -1.5573 -1.5573 -1.3686 -1.3686 -1.3610 -1.3610 -1.1576 -1.1576 -1.1516 -1.1516 -0.9831 -0.9831 -0.9795 -0.9795 -0.5273 -0.5273 -0.5270 -0.5270 3.2862 3.2862 3.2863 3.2863 3.5137 3.5137 3.5138 3.5138 6.1767 6.1773 k = 0.4352 0.4009 0.4649 ( 7632 PWs) bands (ev): -14.0029 -14.0029 -14.0029 -14.0029 -13.6868 -13.6868 -13.6868 -13.6868 -13.5786 -13.5786 -13.5786 -13.5786 -5.6923 -5.6923 -5.6922 -5.6922 -3.5114 -3.5114 -3.5096 -3.5096 -3.1997 -3.1997 -3.1971 -3.1971 -2.0390 -2.0390 -2.0367 -2.0367 -1.5751 -1.5751 -1.5613 -1.5613 -1.3622 -1.3622 -1.3539 -1.3539 -1.1618 -1.1618 -1.1548 -1.1548 -0.9878 -0.9878 -0.9836 -0.9836 -0.5193 -0.5193 -0.5190 -0.5190 3.2873 3.2873 3.2874 3.2874 3.5029 3.5029 3.5030 3.5030 6.1806 6.1814 k = 0.4259 0.4170 0.4649 ( 7644 PWs) bands (ev): -14.0005 -14.0005 -14.0005 -14.0005 -13.6844 -13.6844 -13.6844 -13.6844 -13.5838 -13.5838 -13.5838 -13.5838 -5.6897 -5.6897 -5.6897 -5.6897 -3.5054 -3.5054 -3.5032 -3.5032 -3.2120 -3.2120 -3.2090 -3.2090 -2.0328 -2.0328 -2.0301 -2.0301 -1.5809 -1.5809 -1.5658 -1.5658 -1.3550 -1.3550 -1.3461 -1.3461 -1.1666 -1.1666 -1.1586 -1.1586 -0.9929 -0.9929 -0.9879 -0.9879 -0.5109 -0.5109 -0.5105 -0.5105 3.2885 3.2885 3.2886 3.2886 3.4914 3.4914 3.4915 3.4915 6.1850 6.1852 k = 0.4167 0.4330 0.4649 ( 7656 PWs) bands (ev): -13.9980 -13.9980 -13.9980 -13.9980 -13.6818 -13.6818 -13.6818 -13.6818 -13.5896 -13.5896 -13.5896 -13.5896 -5.6870 -5.6870 -5.6870 -5.6870 -3.4983 -3.4983 -3.4957 -3.4957 -3.2255 -3.2255 -3.2220 -3.2220 -2.0263 -2.0263 -2.0231 -2.0231 -1.5870 -1.5870 -1.5708 -1.5708 -1.3471 -1.3471 -1.3378 -1.3378 -1.1720 -1.1720 -1.1629 -1.1629 -0.9981 -0.9981 -0.9925 -0.9925 -0.5021 -0.5021 -0.5018 -0.5018 3.2898 3.2898 3.2899 3.2899 3.4794 3.4794 3.4796 3.4796 6.1897 6.1909 k = 0.4074 0.4491 0.4649 ( 7644 PWs) bands (ev): -13.9953 -13.9953 -13.9953 -13.9953 -13.6789 -13.6789 -13.6789 -13.6789 -13.5957 -13.5957 -13.5957 -13.5957 -5.6843 -5.6843 -5.6843 -5.6843 -3.4902 -3.4902 -3.4871 -3.4871 -3.2399 -3.2399 -3.2360 -3.2360 -2.0194 -2.0194 -2.0159 -2.0159 -1.5933 -1.5933 -1.5760 -1.5760 -1.3385 -1.3385 -1.3289 -1.3289 -1.1780 -1.1780 -1.1679 -1.1679 -1.0034 -1.0034 -0.9970 -0.9970 -0.4934 -0.4934 -0.4931 -0.4931 3.2911 3.2911 3.2913 3.2913 3.4675 3.4675 3.4676 3.4676 6.1948 6.1949 k = 0.3981 0.4651 0.4649 ( 7644 PWs) bands (ev): -13.9926 -13.9926 -13.9926 -13.9926 -13.6757 -13.6757 -13.6757 -13.6757 -13.6022 -13.6022 -13.6022 -13.6022 -5.6817 -5.6817 -5.6817 -5.6817 -3.4810 -3.4810 -3.4773 -3.4773 -3.2553 -3.2553 -3.2507 -3.2507 -2.0125 -2.0125 -2.0086 -2.0086 -1.5995 -1.5995 -1.5813 -1.5813 -1.3293 -1.3293 -1.3196 -1.3196 -1.1848 -1.1848 -1.1737 -1.1737 -1.0086 -1.0086 -1.0014 -1.0014 -0.4850 -0.4850 -0.4847 -0.4847 3.2924 3.2924 3.2926 3.2926 3.4558 3.4558 3.4560 3.4560 6.1999 6.2001 k = 0.3889 0.4811 0.4649 ( 7644 PWs) bands (ev): -13.9899 -13.9899 -13.9899 -13.9899 -13.6722 -13.6722 -13.6722 -13.6722 -13.6089 -13.6089 -13.6089 -13.6089 -5.6792 -5.6792 -5.6792 -5.6792 -3.4708 -3.4708 -3.4663 -3.4663 -3.2714 -3.2714 -3.2659 -3.2659 -2.0058 -2.0058 -2.0015 -2.0015 -1.6057 -1.6057 -1.5867 -1.5867 -1.3196 -1.3196 -1.3100 -1.3100 -1.1923 -1.1923 -1.1802 -1.1802 -1.0134 -1.0134 -1.0056 -1.0056 -0.4771 -0.4771 -0.4768 -0.4768 3.2937 3.2937 3.2939 3.2939 3.4448 3.4448 3.4450 3.4450 6.2052 6.2052 k = 0.3796 0.4972 0.4649 ( 7656 PWs) bands (ev): -13.9873 -13.9873 -13.9873 -13.9873 -13.6685 -13.6685 -13.6685 -13.6685 -13.6157 -13.6157 -13.6157 -13.6157 -5.6770 -5.6770 -5.6770 -5.6770 -3.4597 -3.4597 -3.4542 -3.4542 -3.2880 -3.2880 -3.2815 -3.2815 -1.9995 -1.9995 -1.9947 -1.9947 -1.6116 -1.6116 -1.5918 -1.5918 -1.3095 -1.3095 -1.3000 -1.3000 -1.2006 -1.2006 -1.1874 -1.1874 -1.0176 -1.0176 -1.0092 -1.0092 -0.4699 -0.4699 -0.4696 -0.4696 3.2948 3.2948 3.2951 3.2951 3.4349 3.4349 3.4351 3.4351 6.2103 6.2103 k = 0.3704 0.5132 0.4649 ( 7664 PWs) bands (ev): -13.9849 -13.9849 -13.9849 -13.9849 -13.6646 -13.6646 -13.6646 -13.6646 -13.6225 -13.6225 -13.6225 -13.6225 -5.6751 -5.6751 -5.6751 -5.6751 -3.4478 -3.4478 -3.4410 -3.4410 -3.3050 -3.3050 -3.2970 -3.2970 -1.9938 -1.9938 -1.9887 -1.9887 -1.6169 -1.6169 -1.5966 -1.5966 -1.2989 -1.2989 -1.2898 -1.2898 -1.2097 -1.2097 -1.1954 -1.1954 -1.0213 -1.0213 -1.0124 -1.0124 -0.4637 -0.4637 -0.4634 -0.4634 3.2959 3.2959 3.2961 3.2961 3.4262 3.4262 3.4264 3.4264 6.2151 6.2151 k = 0.3611 0.5292 0.4649 ( 7672 PWs) bands (ev): -13.9829 -13.9829 -13.9829 -13.9829 -13.6604 -13.6604 -13.6604 -13.6604 -13.6291 -13.6291 -13.6290 -13.6290 -5.6735 -5.6735 -5.6735 -5.6735 -3.4357 -3.4357 -3.4267 -3.4267 -3.3222 -3.3222 -3.3121 -3.3121 -1.9890 -1.9890 -1.9835 -1.9835 -1.6215 -1.6215 -1.6007 -1.6007 -1.2880 -1.2880 -1.2797 -1.2797 -1.2196 -1.2196 -1.2040 -1.2040 -1.0242 -1.0242 -1.0149 -1.0149 -0.4587 -0.4587 -0.4584 -0.4584 3.2967 3.2967 3.2970 3.2970 3.4191 3.4191 3.4194 3.4194 6.2192 6.2192 k = 0.3519 0.5453 0.4649 ( 7648 PWs) bands (ev): -13.9812 -13.9812 -13.9812 -13.9812 -13.6561 -13.6561 -13.6561 -13.6561 -13.6353 -13.6353 -13.6353 -13.6353 -5.6723 -5.6723 -5.6723 -5.6723 -3.4241 -3.4241 -3.4117 -3.4117 -3.3392 -3.3392 -3.3257 -3.3257 -1.9852 -1.9852 -1.9795 -1.9795 -1.6251 -1.6251 -1.6039 -1.6039 -1.2767 -1.2767 -1.2700 -1.2700 -1.2302 -1.2302 -1.2128 -1.2128 -1.0262 -1.0262 -1.0167 -1.0167 -0.4549 -0.4549 -0.4547 -0.4547 3.2973 3.2973 3.2976 3.2976 3.4139 3.4139 3.4142 3.4142 6.2222 6.2222 k = 0.3426 0.5613 0.4649 ( 7648 PWs) bands (ev): -13.9802 -13.9802 -13.9802 -13.9802 -13.6517 -13.6517 -13.6517 -13.6517 -13.6409 -13.6409 -13.6409 -13.6409 -5.6716 -5.6716 -5.6716 -5.6716 -3.4149 -3.4149 -3.3968 -3.3968 -3.3553 -3.3553 -3.3361 -3.3361 -1.9829 -1.9829 -1.9770 -1.9770 -1.6274 -1.6274 -1.6060 -1.6060 -1.2653 -1.2653 -1.2618 -1.2618 -1.2414 -1.2414 -1.2205 -1.2205 -1.0274 -1.0274 -1.0177 -1.0177 -0.4526 -0.4526 -0.4524 -0.4524 3.2977 3.2977 3.2980 3.2980 3.4107 3.4107 3.4110 3.4110 6.2239 6.2239 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9798 -13.9798 -13.9798 -13.9798 -13.6486 -13.6486 -13.6485 -13.6485 -13.6445 -13.6445 -13.6445 -13.6445 -5.6714 -5.6714 -5.6713 -5.6713 -3.4110 -3.4110 -3.3876 -3.3876 -3.3649 -3.3649 -3.3403 -3.3403 -1.9821 -1.9821 -1.9761 -1.9761 -1.6282 -1.6282 -1.6067 -1.6067 -1.2580 -1.2580 -1.2550 -1.2550 -1.2516 -1.2516 -1.2241 -1.2241 -1.0278 -1.0278 -1.0181 -1.0181 -0.4519 -0.4519 -0.4516 -0.4516 3.2978 3.2978 3.2981 3.2981 3.4096 3.4096 3.4099 3.4099 6.2243 6.2243 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9798 -13.9798 -13.9798 -13.9798 -13.6486 -13.6486 -13.6485 -13.6485 -13.6445 -13.6445 -13.6445 -13.6445 -5.6714 -5.6714 -5.6713 -5.6713 -3.4110 -3.4110 -3.3876 -3.3876 -3.3649 -3.3649 -3.3403 -3.3403 -1.9821 -1.9821 -1.9761 -1.9761 -1.6282 -1.6282 -1.6067 -1.6067 -1.2580 -1.2580 -1.2550 -1.2550 -1.2516 -1.2516 -1.2241 -1.2241 -1.0278 -1.0278 -1.0181 -1.0181 -0.4519 -0.4519 -0.4516 -0.4516 3.2978 3.2978 3.2981 3.2981 3.4096 3.4096 3.4099 3.4099 6.2243 6.2243 k = 0.3238 0.5609 0.4649 ( 7654 PWs) bands (ev): -13.9802 -13.9802 -13.9802 -13.9802 -13.6515 -13.6515 -13.6515 -13.6515 -13.6410 -13.6410 -13.6410 -13.6410 -5.6716 -5.6716 -5.6716 -5.6716 -3.4152 -3.4152 -3.3974 -3.3974 -3.3548 -3.3548 -3.3359 -3.3359 -1.9830 -1.9830 -1.9771 -1.9771 -1.6273 -1.6273 -1.6059 -1.6059 -1.2658 -1.2658 -1.2621 -1.2621 -1.2408 -1.2408 -1.2201 -1.2201 -1.0274 -1.0274 -1.0177 -1.0177 -0.4527 -0.4527 -0.4524 -0.4524 3.2977 3.2977 3.2980 3.2980 3.4107 3.4107 3.4110 3.4110 6.2242 6.2242 k = 0.3143 0.5444 0.4649 ( 7654 PWs) bands (ev): -13.9816 -13.9816 -13.9816 -13.9816 -13.6549 -13.6549 -13.6549 -13.6549 -13.6360 -13.6360 -13.6360 -13.6360 -5.6724 -5.6724 -5.6724 -5.6724 -3.4253 -3.4253 -3.4133 -3.4133 -3.3379 -3.3379 -3.3248 -3.3248 -1.9856 -1.9856 -1.9800 -1.9800 -1.6245 -1.6245 -1.6033 -1.6033 -1.2783 -1.2783 -1.2712 -1.2712 -1.2283 -1.2283 -1.2111 -1.2111 -1.0263 -1.0263 -1.0167 -1.0167 -0.4552 -0.4552 -0.4549 -0.4549 3.2974 3.2974 3.2977 3.2977 3.4141 3.4141 3.4144 3.4144 6.2244 6.2244 k = 0.3048 0.5279 0.4649 ( 7654 PWs) bands (ev): -13.9841 -13.9841 -13.9841 -13.9841 -13.6574 -13.6574 -13.6574 -13.6574 -13.6307 -13.6307 -13.6307 -13.6307 -5.6737 -5.6737 -5.6737 -5.6737 -3.4384 -3.4384 -3.4298 -3.4298 -3.3201 -3.3201 -3.3104 -3.3104 -1.9900 -1.9900 -1.9847 -1.9847 -1.6197 -1.6197 -1.5989 -1.5989 -1.2906 -1.2906 -1.2821 -1.2821 -1.2156 -1.2156 -1.2001 -1.2001 -1.0245 -1.0245 -1.0151 -1.0151 -0.4594 -0.4594 -0.4591 -0.4591 3.2970 3.2970 3.2973 3.2973 3.4197 3.4197 3.4200 3.4200 6.2256 6.2257 k = 0.2952 0.5114 0.4649 ( 7646 PWs) bands (ev): -13.9876 -13.9876 -13.9876 -13.9876 -13.6588 -13.6588 -13.6588 -13.6588 -13.6252 -13.6252 -13.6252 -13.6252 -5.6755 -5.6755 -5.6755 -5.6755 -3.4525 -3.4525 -3.4460 -3.4460 -3.3026 -3.3026 -3.2950 -3.2950 -1.9960 -1.9960 -1.9910 -1.9910 -1.6131 -1.6131 -1.5928 -1.5928 -1.3025 -1.3025 -1.2933 -1.2933 -1.2028 -1.2028 -1.1884 -1.1884 -1.0221 -1.0221 -1.0130 -1.0130 -0.4652 -0.4652 -0.4649 -0.4649 3.2965 3.2965 3.2968 3.2968 3.4273 3.4273 3.4276 3.4276 6.2284 6.2284 k = 0.2857 0.4949 0.4649 ( 7654 PWs) bands (ev): -13.9923 -13.9923 -13.9923 -13.9923 -13.6590 -13.6590 -13.6590 -13.6590 -13.6196 -13.6196 -13.6196 -13.6196 -5.6777 -5.6777 -5.6777 -5.6777 -3.4669 -3.4669 -3.4617 -3.4617 -3.2858 -3.2858 -3.2797 -3.2797 -2.0032 -2.0032 -1.9986 -1.9986 -1.6047 -1.6047 -1.5851 -1.5851 -1.3138 -1.3138 -1.3042 -1.3042 -1.1899 -1.1899 -1.1764 -1.1764 -1.0192 -1.0192 -1.0105 -1.0105 -0.4724 -0.4724 -0.4721 -0.4721 3.2961 3.2961 3.2963 3.2963 3.4368 3.4368 3.4371 3.4371 6.2329 6.2329 k = 0.2762 0.4784 0.4649 ( 7644 PWs) bands (ev): -13.9980 -13.9980 -13.9980 -13.9980 -13.6581 -13.6581 -13.6581 -13.6581 -13.6139 -13.6139 -13.6139 -13.6139 -5.6804 -5.6804 -5.6804 -5.6804 -3.4809 -3.4809 -3.4767 -3.4767 -3.2704 -3.2704 -3.2652 -3.2652 -2.0114 -2.0114 -2.0073 -2.0073 -1.5948 -1.5948 -1.5759 -1.5759 -1.3240 -1.3240 -1.3143 -1.3143 -1.1772 -1.1772 -1.1644 -1.1644 -1.0158 -1.0158 -1.0076 -1.0076 -0.4809 -0.4809 -0.4805 -0.4805 3.2956 3.2956 3.2959 3.2959 3.4479 3.4479 3.4482 3.4482 6.2390 6.2390 k = 0.2667 0.4619 0.4649 ( 7648 PWs) bands (ev): -14.0048 -14.0048 -14.0048 -14.0048 -13.6559 -13.6559 -13.6559 -13.6559 -13.6082 -13.6082 -13.6082 -13.6082 -5.6834 -5.6834 -5.6834 -5.6834 -3.4945 -3.4945 -3.4910 -3.4910 -3.2568 -3.2568 -3.2524 -3.2524 -2.0201 -2.0201 -2.0165 -2.0165 -1.5835 -1.5835 -1.5654 -1.5654 -1.3330 -1.3330 -1.3234 -1.3234 -1.1648 -1.1648 -1.1527 -1.1527 -1.0120 -1.0120 -1.0044 -1.0044 -0.4905 -0.4905 -0.4900 -0.4900 3.2952 3.2952 3.2955 3.2955 3.4605 3.4605 3.4607 3.4607 6.2468 6.2468 k = 0.2571 0.4454 0.4649 ( 7656 PWs) bands (ev): -14.0125 -14.0125 -14.0125 -14.0125 -13.6527 -13.6527 -13.6527 -13.6527 -13.6024 -13.6024 -13.6024 -13.6024 -5.6867 -5.6867 -5.6867 -5.6867 -3.5074 -3.5074 -3.5044 -3.5044 -3.2454 -3.2454 -3.2416 -3.2416 -2.0292 -2.0292 -2.0260 -2.0260 -1.5711 -1.5711 -1.5539 -1.5539 -1.3404 -1.3404 -1.3310 -1.3310 -1.1527 -1.1527 -1.1415 -1.1415 -1.0076 -1.0076 -1.0007 -1.0007 -0.5008 -0.5008 -0.5003 -0.5003 3.2948 3.2948 3.2951 3.2951 3.4742 3.4742 3.4744 3.4744 6.2559 6.2559 k = 0.2476 0.4289 0.4649 ( 7652 PWs) bands (ev): -14.0211 -14.0211 -14.0211 -14.0211 -13.6485 -13.6485 -13.6485 -13.6485 -13.5967 -13.5967 -13.5966 -13.5966 -5.6903 -5.6903 -5.6903 -5.6903 -3.5195 -3.5195 -3.5170 -3.5170 -3.2366 -3.2366 -3.2333 -3.2333 -2.0382 -2.0382 -2.0354 -2.0354 -1.5577 -1.5577 -1.5415 -1.5415 -1.3461 -1.3461 -1.3370 -1.3370 -1.1414 -1.1414 -1.1311 -1.1311 -1.0026 -1.0026 -0.9965 -0.9965 -0.5116 -0.5116 -0.5110 -0.5110 3.2944 3.2944 3.2947 3.2947 3.4888 3.4888 3.4891 3.4891 6.2660 6.2660 k = 0.2381 0.4124 0.4649 ( 7660 PWs) bands (ev): -14.0304 -14.0304 -14.0304 -14.0304 -13.6434 -13.6434 -13.6434 -13.6434 -13.5909 -13.5909 -13.5909 -13.5909 -5.6940 -5.6940 -5.6940 -5.6940 -3.5307 -3.5307 -3.5286 -3.5286 -3.2309 -3.2309 -3.2280 -3.2280 -2.0470 -2.0470 -2.0446 -2.0446 -1.5436 -1.5436 -1.5283 -1.5283 -1.3498 -1.3498 -1.3412 -1.3412 -1.1310 -1.1310 -1.1218 -1.1218 -0.9966 -0.9966 -0.9916 -0.9916 -0.5226 -0.5226 -0.5219 -0.5219 3.2941 3.2941 3.2944 3.2944 3.5040 3.5040 3.5043 3.5043 6.2767 6.2767 k = 0.2286 0.3959 0.4649 ( 7664 PWs) bands (ev): -14.0403 -14.0403 -14.0403 -14.0403 -13.6375 -13.6375 -13.6375 -13.6375 -13.5851 -13.5851 -13.5851 -13.5851 -5.6979 -5.6979 -5.6979 -5.6979 -3.5411 -3.5411 -3.5392 -3.5392 -3.2285 -3.2285 -3.2259 -3.2259 -2.0554 -2.0554 -2.0533 -2.0533 -1.5288 -1.5288 -1.5148 -1.5148 -1.3514 -1.3514 -1.3435 -1.3435 -1.1220 -1.1220 -1.1141 -1.1141 -0.9895 -0.9895 -0.9858 -0.9858 -0.5334 -0.5334 -0.5326 -0.5326 3.2938 3.2938 3.2940 3.2940 3.5195 3.5195 3.5197 3.5197 6.2873 6.2873 k = 0.2190 0.3794 0.4649 ( 7662 PWs) bands (ev): -14.0507 -14.0507 -14.0507 -14.0507 -13.6310 -13.6310 -13.6310 -13.6310 -13.5794 -13.5794 -13.5794 -13.5794 -5.7019 -5.7019 -5.7018 -5.7018 -3.5505 -3.5505 -3.5488 -3.5488 -3.2295 -3.2295 -3.2272 -3.2272 -2.0633 -2.0633 -2.0616 -2.0616 -1.5138 -1.5138 -1.5011 -1.5011 -1.3507 -1.3507 -1.3437 -1.3437 -1.1146 -1.1146 -1.1081 -1.1081 -0.9809 -0.9809 -0.9785 -0.9785 -0.5437 -0.5437 -0.5427 -0.5427 3.2934 3.2934 3.2937 3.2937 3.5349 3.5349 3.5351 3.5351 6.2972 6.2972 k = 0.2095 0.3629 0.4649 ( 7666 PWs) bands (ev): -14.0613 -14.0613 -14.0613 -14.0613 -13.6240 -13.6240 -13.6240 -13.6240 -13.5737 -13.5737 -13.5737 -13.5737 -5.7058 -5.7058 -5.7058 -5.7058 -3.5589 -3.5589 -3.5575 -3.5575 -3.2340 -3.2340 -3.2320 -3.2320 -2.0708 -2.0708 -2.0693 -2.0693 -1.4987 -1.4987 -1.4876 -1.4876 -1.3477 -1.3477 -1.3416 -1.3416 -1.1093 -1.1093 -1.1042 -1.1042 -0.9705 -0.9705 -0.9696 -0.9696 -0.5531 -0.5531 -0.5521 -0.5521 3.2931 3.2931 3.2934 3.2934 3.5499 3.5499 3.5501 3.5501 6.3057 6.3057 k = 0.2000 0.3464 0.4649 ( 7656 PWs) bands (ev): -14.0722 -14.0722 -14.0722 -14.0722 -13.6165 -13.6165 -13.6165 -13.6165 -13.5681 -13.5681 -13.5681 -13.5681 -5.7097 -5.7097 -5.7097 -5.7097 -3.5664 -3.5664 -3.5651 -3.5651 -3.2418 -3.2418 -3.2401 -3.2401 -2.0779 -2.0779 -2.0767 -2.0767 -1.4843 -1.4843 -1.4748 -1.4748 -1.3420 -1.3420 -1.3372 -1.3372 -1.1060 -1.1060 -1.1023 -1.1023 -0.9587 -0.9587 -0.9583 -0.9583 -0.5615 -0.5615 -0.5603 -0.5603 3.2928 3.2928 3.2931 3.2931 3.5642 3.5642 3.5644 3.5644 6.3128 6.3128 k = 0.1905 0.3299 0.4649 ( 7664 PWs) bands (ev): -14.0832 -14.0832 -14.0832 -14.0832 -13.6088 -13.6088 -13.6088 -13.6088 -13.5627 -13.5627 -13.5626 -13.5626 -5.7135 -5.7135 -5.7135 -5.7135 -3.5729 -3.5729 -3.5717 -3.5717 -3.2529 -3.2529 -3.2514 -3.2514 -2.0848 -2.0848 -2.0838 -2.0838 -1.4711 -1.4711 -1.4634 -1.4634 -1.3336 -1.3336 -1.3301 -1.3301 -1.1046 -1.1046 -1.1021 -1.1021 -0.9458 -0.9458 -0.9442 -0.9442 -0.5685 -0.5685 -0.5673 -0.5673 3.2925 3.2925 3.2928 3.2928 3.5774 3.5774 3.5777 3.5777 6.3190 6.3190 k = 0.1810 0.3134 0.4649 ( 7652 PWs) bands (ev): -14.0942 -14.0942 -14.0942 -14.0942 -13.6008 -13.6008 -13.6008 -13.6008 -13.5573 -13.5573 -13.5573 -13.5573 -5.7171 -5.7171 -5.7171 -5.7171 -3.5784 -3.5784 -3.5774 -3.5774 -3.2669 -3.2669 -3.2656 -3.2656 -2.0915 -2.0915 -2.0906 -2.0906 -1.4599 -1.4599 -1.4541 -1.4541 -1.3223 -1.3223 -1.3202 -1.3202 -1.1048 -1.1048 -1.1033 -1.1033 -0.9307 -0.9307 -0.9283 -0.9283 -0.5742 -0.5742 -0.5728 -0.5728 3.2922 3.2922 3.2924 3.2924 3.5893 3.5893 3.5896 3.5896 6.3247 6.3249 k = 0.1714 0.2969 0.4649 ( 7652 PWs) bands (ev): -14.1051 -14.1051 -14.1051 -14.1051 -13.5927 -13.5927 -13.5927 -13.5927 -13.5521 -13.5521 -13.5521 -13.5521 -5.7206 -5.7206 -5.7206 -5.7206 -3.5830 -3.5830 -3.5821 -3.5821 -3.2835 -3.2835 -3.2823 -3.2823 -2.0981 -2.0981 -2.0974 -2.0974 -1.4517 -1.4517 -1.4476 -1.4476 -1.3082 -1.3082 -1.3074 -1.3074 -1.1060 -1.1060 -1.1052 -1.1052 -0.9136 -0.9136 -0.9106 -0.9106 -0.5783 -0.5783 -0.5768 -0.5768 3.2919 3.2919 3.2921 3.2921 3.5996 3.5996 3.5999 3.5999 6.3305 6.3324 k = 0.1619 0.2804 0.4649 ( 7664 PWs) bands (ev): -14.1158 -14.1158 -14.1158 -14.1158 -13.5846 -13.5846 -13.5846 -13.5846 -13.5471 -13.5471 -13.5471 -13.5471 -5.7238 -5.7238 -5.7238 -5.7238 -3.5867 -3.5867 -3.5859 -3.5859 -3.3022 -3.3022 -3.3012 -3.3012 -2.1048 -2.1048 -2.1043 -2.1043 -1.4470 -1.4470 -1.4442 -1.4442 -1.2917 -1.2917 -1.2916 -1.2916 -1.1076 -1.1076 -1.1073 -1.1073 -0.8946 -0.8946 -0.8912 -0.8912 -0.5810 -0.5810 -0.5795 -0.5795 3.2916 3.2916 3.2918 3.2918 3.6081 3.6081 3.6084 3.6084 6.3365 6.3367 k = 0.1524 0.2639 0.4649 ( 7662 PWs) bands (ev): -14.1263 -14.1263 -14.1263 -14.1263 -13.5765 -13.5765 -13.5765 -13.5765 -13.5422 -13.5422 -13.5422 -13.5422 -5.7269 -5.7269 -5.7268 -5.7268 -3.5896 -3.5896 -3.5889 -3.5889 -3.3226 -3.3226 -3.3217 -3.3217 -2.1115 -2.1115 -2.1111 -2.1111 -1.4459 -1.4459 -1.4442 -1.4442 -1.2738 -1.2738 -1.2731 -1.2731 -1.1092 -1.1092 -1.1091 -1.1091 -0.8738 -0.8738 -0.8703 -0.8703 -0.5823 -0.5823 -0.5807 -0.5807 3.2913 3.2913 3.2915 3.2915 3.6147 3.6147 3.6149 3.6149 6.3429 6.3432 k = 0.1429 0.2474 0.4649 ( 7670 PWs) bands (ev): -14.1364 -14.1364 -14.1364 -14.1364 -13.5686 -13.5686 -13.5686 -13.5686 -13.5375 -13.5375 -13.5375 -13.5375 -5.7296 -5.7296 -5.7296 -5.7296 -3.5917 -3.5917 -3.5910 -3.5910 -3.3443 -3.3443 -3.3435 -3.3435 -2.1183 -2.1183 -2.1180 -2.1180 -1.4483 -1.4483 -1.4473 -1.4473 -1.2544 -1.2544 -1.2534 -1.2534 -1.1103 -1.1103 -1.1100 -1.1100 -0.8513 -0.8513 -0.8478 -0.8478 -0.5824 -0.5824 -0.5807 -0.5807 3.2910 3.2910 3.2912 3.2912 3.6192 3.6192 3.6194 3.6194 6.3502 6.3503 k = 0.1333 0.2309 0.4649 ( 7664 PWs) bands (ev): -14.1461 -14.1461 -14.1461 -14.1461 -13.5609 -13.5609 -13.5609 -13.5609 -13.5331 -13.5331 -13.5331 -13.5331 -5.7321 -5.7321 -5.7321 -5.7321 -3.5931 -3.5931 -3.5925 -3.5925 -3.3668 -3.3668 -3.3661 -3.3661 -2.1252 -2.1252 -2.1250 -2.1250 -1.4540 -1.4540 -1.4534 -1.4534 -1.2343 -1.2343 -1.2333 -1.2333 -1.1106 -1.1106 -1.1101 -1.1101 -0.8273 -0.8273 -0.8239 -0.8239 -0.5813 -0.5813 -0.5797 -0.5797 3.2907 3.2907 3.2909 3.2909 3.6217 3.6217 3.6219 3.6219 6.3576 6.3579 k = 0.1238 0.2144 0.4649 ( 7660 PWs) bands (ev): -14.1554 -14.1554 -14.1554 -14.1554 -13.5534 -13.5534 -13.5534 -13.5534 -13.5289 -13.5289 -13.5289 -13.5289 -5.7343 -5.7343 -5.7343 -5.7343 -3.5938 -3.5938 -3.5933 -3.5933 -3.3896 -3.3896 -3.3890 -3.3890 -2.1321 -2.1321 -2.1319 -2.1319 -1.4623 -1.4623 -1.4620 -1.4620 -1.2142 -1.2142 -1.2133 -1.2133 -1.1098 -1.1098 -1.1092 -1.1092 -0.8020 -0.8020 -0.7989 -0.7989 -0.5793 -0.5793 -0.5776 -0.5776 3.2905 3.2905 3.2907 3.2907 3.6221 3.6221 3.6223 3.6223 6.3656 6.3658 k = 0.1143 0.1979 0.4649 ( 7656 PWs) bands (ev): -14.1642 -14.1642 -14.1642 -14.1642 -13.5463 -13.5463 -13.5463 -13.5463 -13.5249 -13.5249 -13.5249 -13.5249 -5.7362 -5.7362 -5.7362 -5.7362 -3.5940 -3.5940 -3.5936 -3.5936 -3.4124 -3.4124 -3.4118 -3.4118 -2.1389 -2.1389 -2.1388 -2.1388 -1.4728 -1.4728 -1.4727 -1.4727 -1.1947 -1.1947 -1.1940 -1.1940 -1.1080 -1.1080 -1.1073 -1.1073 -0.7758 -0.7758 -0.7730 -0.7730 -0.5764 -0.5764 -0.5749 -0.5749 3.2903 3.2903 3.2904 3.2904 3.6207 3.6207 3.6208 3.6208 6.3743 6.3744 k = 0.1048 0.1815 0.4649 ( 7656 PWs) bands (ev): -14.1724 -14.1724 -14.1724 -14.1724 -13.5395 -13.5395 -13.5395 -13.5395 -13.5212 -13.5212 -13.5212 -13.5212 -5.7379 -5.7379 -5.7379 -5.7379 -3.5938 -3.5938 -3.5934 -3.5934 -3.4346 -3.4346 -3.4342 -3.4342 -2.1456 -2.1456 -2.1455 -2.1455 -1.4849 -1.4849 -1.4848 -1.4848 -1.1762 -1.1762 -1.1758 -1.1758 -1.1054 -1.1054 -1.1047 -1.1047 -0.7490 -0.7490 -0.7465 -0.7465 -0.5730 -0.5730 -0.5715 -0.5715 3.2901 3.2901 3.2902 3.2902 3.6175 3.6175 3.6176 3.6176 6.3834 6.3835 k = 0.0952 0.1650 0.4649 ( 7654 PWs) bands (ev): -14.1801 -14.1801 -14.1801 -14.1801 -13.5332 -13.5332 -13.5332 -13.5332 -13.5178 -13.5178 -13.5178 -13.5178 -5.7393 -5.7393 -5.7393 -5.7393 -3.5933 -3.5933 -3.5929 -3.5929 -3.4561 -3.4561 -3.4557 -3.4557 -2.1521 -2.1521 -2.1520 -2.1520 -1.4979 -1.4979 -1.4979 -1.4979 -1.1592 -1.1592 -1.1590 -1.1590 -1.1022 -1.1022 -1.1015 -1.1015 -0.7222 -0.7222 -0.7200 -0.7200 -0.5691 -0.5691 -0.5677 -0.5677 3.2899 3.2899 3.2900 3.2900 3.6129 3.6129 3.6130 3.6130 6.3928 6.3928 k = 0.0857 0.1485 0.4649 ( 7654 PWs) bands (ev): -14.1871 -14.1871 -14.1871 -14.1871 -13.5273 -13.5273 -13.5273 -13.5273 -13.5146 -13.5146 -13.5146 -13.5146 -5.7405 -5.7405 -5.7405 -5.7405 -3.5926 -3.5926 -3.5923 -3.5923 -3.4763 -3.4763 -3.4760 -3.4760 -2.1583 -2.1583 -2.1583 -2.1583 -1.5114 -1.5114 -1.5113 -1.5113 -1.1438 -1.1438 -1.1438 -1.1438 -1.0985 -1.0985 -1.0978 -1.0978 -0.6958 -0.6958 -0.6940 -0.6940 -0.5647 -0.5647 -0.5635 -0.5635 3.2898 3.2898 3.2898 3.2898 3.6071 3.6071 3.6072 3.6072 6.4022 6.4022 k = 0.0762 0.1320 0.4649 ( 7648 PWs) bands (ev): -14.1935 -14.1935 -14.1935 -14.1935 -13.5219 -13.5219 -13.5219 -13.5219 -13.5118 -13.5118 -13.5118 -13.5118 -5.7415 -5.7415 -5.7415 -5.7415 -3.5919 -3.5919 -3.5916 -3.5916 -3.4949 -3.4949 -3.4946 -3.4946 -2.1641 -2.1641 -2.1641 -2.1641 -1.5247 -1.5247 -1.5247 -1.5247 -1.1303 -1.1303 -1.1301 -1.1301 -1.0946 -1.0946 -1.0939 -1.0939 -0.6706 -0.6706 -0.6691 -0.6691 -0.5601 -0.5601 -0.5590 -0.5590 3.2896 3.2896 3.2897 3.2897 3.6006 3.6006 3.6006 3.6006 6.4115 6.4115 k = 0.0667 0.1155 0.4649 ( 7648 PWs) bands (ev): -14.1991 -14.1991 -14.1991 -14.1991 -13.5171 -13.5171 -13.5171 -13.5171 -13.5092 -13.5092 -13.5092 -13.5092 -5.7423 -5.7423 -5.7423 -5.7423 -3.5913 -3.5913 -3.5911 -3.5911 -3.5116 -3.5116 -3.5114 -3.5114 -2.1695 -2.1695 -2.1694 -2.1694 -1.5375 -1.5375 -1.5375 -1.5375 -1.1184 -1.1184 -1.1182 -1.1182 -1.0906 -1.0906 -1.0900 -1.0900 -0.6472 -0.6472 -0.6460 -0.6460 -0.5551 -0.5551 -0.5542 -0.5542 3.2895 3.2895 3.2896 3.2896 3.5936 3.5936 3.5936 3.5936 6.4204 6.4204 k = 0.0571 0.0990 0.4649 ( 7648 PWs) bands (ev): -14.2041 -14.2041 -14.2041 -14.2041 -13.5129 -13.5129 -13.5129 -13.5129 -13.5070 -13.5070 -13.5070 -13.5070 -5.7429 -5.7429 -5.7429 -5.7429 -3.5911 -3.5911 -3.5910 -3.5910 -3.5260 -3.5260 -3.5258 -3.5258 -2.1743 -2.1743 -2.1743 -2.1743 -1.5494 -1.5494 -1.5494 -1.5494 -1.1084 -1.1084 -1.1081 -1.1081 -1.0867 -1.0867 -1.0862 -1.0862 -0.6264 -0.6264 -0.6255 -0.6255 -0.5498 -0.5498 -0.5490 -0.5490 3.2894 3.2894 3.2895 3.2895 3.5865 3.5865 3.5866 3.5866 6.4286 6.4286 k = 0.0476 0.0825 0.4649 ( 7656 PWs) bands (ev): -14.2083 -14.2083 -14.2083 -14.2083 -13.5092 -13.5092 -13.5092 -13.5092 -13.5051 -13.5051 -13.5051 -13.5051 -5.7433 -5.7433 -5.7433 -5.7433 -3.5916 -3.5916 -3.5915 -3.5915 -3.5378 -3.5378 -3.5376 -3.5376 -2.1785 -2.1785 -2.1784 -2.1784 -1.5600 -1.5600 -1.5600 -1.5600 -1.1001 -1.1001 -1.0998 -1.0998 -1.0830 -1.0830 -1.0826 -1.0826 -0.6088 -0.6088 -0.6082 -0.6082 -0.5440 -0.5440 -0.5435 -0.5435 3.2894 3.2894 3.2894 3.2894 3.5798 3.5798 3.5798 3.5798 6.4359 6.4359 k = 0.0381 0.0660 0.4649 ( 7662 PWs) bands (ev): -14.2118 -14.2118 -14.2118 -14.2118 -13.5062 -13.5062 -13.5062 -13.5062 -13.5036 -13.5036 -13.5036 -13.5036 -5.7437 -5.7437 -5.7437 -5.7437 -3.5928 -3.5928 -3.5927 -3.5927 -3.5467 -3.5467 -3.5466 -3.5466 -2.1820 -2.1820 -2.1820 -2.1820 -1.5691 -1.5691 -1.5691 -1.5691 -1.0935 -1.0935 -1.0933 -1.0933 -1.0796 -1.0796 -1.0793 -1.0793 -0.5950 -0.5950 -0.5946 -0.5946 -0.5379 -0.5379 -0.5376 -0.5376 3.2893 3.2893 3.2893 3.2893 3.5737 3.5737 3.5737 3.5737 6.4419 6.4420 k = 0.0286 0.0495 0.4649 ( 7666 PWs) bands (ev): -14.2146 -14.2146 -14.2146 -14.2146 -13.5039 -13.5039 -13.5039 -13.5039 -13.5024 -13.5024 -13.5024 -13.5024 -5.7439 -5.7439 -5.7439 -5.7439 -3.5946 -3.5946 -3.5946 -3.5946 -3.5528 -3.5528 -3.5527 -3.5527 -2.1848 -2.1848 -2.1848 -2.1848 -1.5764 -1.5764 -1.5764 -1.5764 -1.0887 -1.0887 -1.0886 -1.0886 -1.0766 -1.0766 -1.0765 -1.0765 -0.5850 -0.5850 -0.5848 -0.5848 -0.5319 -0.5319 -0.5318 -0.5318 3.2893 3.2893 3.2893 3.2893 3.5687 3.5687 3.5687 3.5687 6.4465 6.4465 k = 0.0190 0.0330 0.4649 ( 7658 PWs) bands (ev): -14.2165 -14.2165 -14.2165 -14.2165 -13.5022 -13.5022 -13.5022 -13.5022 -13.5015 -13.5015 -13.5015 -13.5015 -5.7441 -5.7441 -5.7441 -5.7441 -3.5966 -3.5966 -3.5966 -3.5966 -3.5565 -3.5565 -3.5565 -3.5565 -2.1868 -2.1868 -2.1868 -2.1868 -1.5817 -1.5817 -1.5817 -1.5817 -1.0854 -1.0854 -1.0854 -1.0854 -1.0743 -1.0743 -1.0742 -1.0742 -0.5784 -0.5784 -0.5784 -0.5784 -0.5267 -0.5267 -0.5267 -0.5267 3.2892 3.2892 3.2892 3.2892 3.5648 3.5648 3.5648 3.5648 6.4494 6.4494 k = 0.0095 0.0165 0.4649 ( 7666 PWs) bands (ev): -14.2177 -14.2177 -14.2177 -14.2177 -13.5011 -13.5011 -13.5011 -13.5011 -13.5010 -13.5010 -13.5010 -13.5010 -5.7442 -5.7442 -5.7442 -5.7442 -3.5981 -3.5981 -3.5981 -3.5981 -3.5584 -3.5584 -3.5584 -3.5584 -2.1880 -2.1880 -2.1880 -2.1880 -1.5849 -1.5849 -1.5849 -1.5849 -1.0836 -1.0836 -1.0836 -1.0836 -1.0728 -1.0728 -1.0728 -1.0728 -0.5748 -0.5748 -0.5748 -0.5748 -0.5232 -0.5232 -0.5232 -0.5232 3.2892 3.2892 3.2892 3.2892 3.5625 3.5625 3.5625 3.5625 6.4509 6.4509 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2181 -14.2181 -14.2181 -14.2181 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -13.5008 -5.7442 -5.7442 -5.7442 -5.7442 -3.5986 -3.5986 -3.5986 -3.5986 -3.5590 -3.5590 -3.5590 -3.5590 -2.1884 -2.1884 -2.1884 -2.1884 -1.5860 -1.5860 -1.5860 -1.5860 -1.0830 -1.0830 -1.0830 -1.0830 -1.0722 -1.0722 -1.0722 -1.0722 -0.5737 -0.5737 -0.5737 -0.5737 -0.5220 -0.5220 -0.5220 -0.5220 3.2892 3.2892 3.2892 3.2892 3.5617 3.5617 3.5617 3.5617 6.4514 6.4514 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0114 -14.0114 -14.0114 -14.0114 -13.6947 -13.6947 -13.6947 -13.6947 -13.5601 -13.5601 -13.5601 -13.5601 -5.7023 -5.7023 -5.7023 -5.7023 -3.5294 -3.5294 -3.5294 -3.5294 -3.1559 -3.1559 -3.1559 -3.1559 -2.0613 -2.0613 -2.0613 -2.0613 -1.5491 -1.5491 -1.5491 -1.5491 -1.3849 -1.3849 -1.3849 -1.3849 -1.1441 -1.1441 -1.1441 -1.1441 -0.9678 -0.9678 -0.9678 -0.9678 -0.5527 -0.5527 -0.5527 -0.5527 3.2828 3.2828 3.2828 3.2828 3.5479 3.5479 3.5479 3.5479 6.1652 6.1652 k = 0.5000 0.2887 0.4456 ( 7634 PWs) bands (ev): -14.0148 -14.0148 -14.0083 -14.0083 -13.6976 -13.6976 -13.6915 -13.6915 -13.5631 -13.5631 -13.5572 -13.5572 -5.7059 -5.7059 -5.6986 -5.6986 -3.5334 -3.5334 -3.5250 -3.5250 -3.1571 -3.1571 -3.1547 -3.1547 -2.0690 -2.0690 -2.0560 -2.0560 -1.5524 -1.5524 -1.5451 -1.5451 -1.4017 -1.4017 -1.3662 -1.3662 -1.1676 -1.1676 -1.1213 -1.1213 -0.9801 -0.9801 -0.9556 -0.9556 -0.5549 -0.5549 -0.5504 -0.5504 3.2712 3.2712 3.2949 3.2949 3.5473 3.5473 3.5484 3.5484 6.1622 6.1622 k = 0.5000 0.2887 0.4262 ( 7634 PWs) bands (ev): -14.0183 -14.0183 -14.0053 -14.0053 -13.7002 -13.7002 -13.6883 -13.6883 -13.5661 -13.5661 -13.5542 -13.5542 -5.7095 -5.7095 -5.6949 -5.6949 -3.5370 -3.5370 -3.5204 -3.5204 -3.1583 -3.1583 -3.1534 -3.1534 -2.0793 -2.0793 -2.0531 -2.0531 -1.5549 -1.5549 -1.5405 -1.5405 -1.4163 -1.4163 -1.3459 -1.3459 -1.1912 -1.1912 -1.1002 -1.1002 -0.9915 -0.9915 -0.9439 -0.9439 -0.5569 -0.5569 -0.5480 -0.5480 3.2602 3.2602 3.3073 3.3073 3.5467 3.5467 3.5489 3.5489 6.1588 6.1588 k = 0.5000 0.2887 0.4068 ( 7638 PWs) bands (ev): -14.0219 -14.0219 -14.0025 -14.0025 -13.7027 -13.7027 -13.6849 -13.6849 -13.5690 -13.5690 -13.5512 -13.5512 -5.7129 -5.7129 -5.6911 -5.6911 -3.5402 -3.5402 -3.5154 -3.5154 -3.1594 -3.1594 -3.1521 -3.1521 -2.0922 -2.0922 -2.0522 -2.0522 -1.5567 -1.5567 -1.5354 -1.5354 -1.4286 -1.4286 -1.3246 -1.3246 -1.2143 -1.2143 -1.0830 -1.0830 -1.0000 -1.0000 -0.9328 -0.9328 -0.5588 -0.5588 -0.5456 -0.5456 3.2498 3.2498 3.3199 3.3199 3.5459 3.5459 3.5492 3.5492 6.1550 6.1550 k = 0.5000 0.2887 0.3875 ( 7636 PWs) bands (ev): -14.0256 -14.0256 -14.0000 -14.0000 -13.7049 -13.7049 -13.6814 -13.6814 -13.5718 -13.5718 -13.5482 -13.5482 -5.7162 -5.7162 -5.6873 -5.6873 -3.5430 -3.5430 -3.5103 -3.5103 -3.1604 -3.1604 -3.1508 -3.1508 -2.1075 -2.1075 -2.0532 -2.0532 -1.5576 -1.5576 -1.5298 -1.5298 -1.4385 -1.4385 -1.3037 -1.3037 -1.2357 -1.2357 -1.0742 -1.0742 -1.0011 -1.0011 -0.9224 -0.9224 -0.5605 -0.5605 -0.5431 -0.5431 3.2400 3.2400 3.3328 3.3328 3.5451 3.5451 3.5495 3.5495 6.1509 6.1510 k = 0.5000 0.2887 0.3681 ( 7644 PWs) bands (ev): -14.0294 -14.0294 -13.9978 -13.9978 -13.7068 -13.7068 -13.6778 -13.6778 -13.5746 -13.5746 -13.5453 -13.5453 -5.7193 -5.7193 -5.6835 -5.6835 -3.5454 -3.5454 -3.5049 -3.5049 -3.1613 -3.1613 -3.1494 -3.1494 -2.1251 -2.1251 -2.0558 -2.0558 -1.5576 -1.5576 -1.5237 -1.5237 -1.4463 -1.4463 -1.2888 -1.2888 -1.2501 -1.2501 -1.0769 -1.0769 -0.9920 -0.9920 -0.9128 -0.9128 -0.5620 -0.5620 -0.5405 -0.5405 3.2311 3.2311 3.3456 3.3456 3.5442 3.5442 3.5497 3.5497 6.1466 6.1466 k = 0.5000 0.2887 0.3487 ( 7648 PWs) bands (ev): -14.0333 -14.0333 -13.9958 -13.9958 -13.7085 -13.7085 -13.6742 -13.6742 -13.5773 -13.5773 -13.5425 -13.5425 -5.7224 -5.7224 -5.6797 -5.6797 -3.5473 -3.5473 -3.4993 -3.4993 -3.1622 -3.1622 -3.1480 -3.1480 -2.1446 -2.1446 -2.0598 -2.0598 -1.5568 -1.5568 -1.5173 -1.5173 -1.4519 -1.4519 -1.2950 -1.2950 -1.2427 -1.2427 -1.0876 -1.0876 -0.9759 -0.9759 -0.9037 -0.9037 -0.5634 -0.5634 -0.5379 -0.5379 3.2229 3.2229 3.3585 3.3585 3.5433 3.5433 3.5498 3.5498 6.1421 6.1421 k = 0.5000 0.2887 0.3293 ( 7652 PWs) bands (ev): -14.0371 -14.0371 -13.9941 -13.9941 -13.7099 -13.7099 -13.6705 -13.6705 -13.5799 -13.5799 -13.5397 -13.5397 -5.7253 -5.7253 -5.6759 -5.6759 -3.5488 -3.5488 -3.4936 -3.4936 -3.1630 -3.1630 -3.1466 -3.1466 -2.1657 -2.1657 -2.0648 -2.0648 -1.5552 -1.5552 -1.5105 -1.5105 -1.4555 -1.4555 -1.3130 -1.3130 -1.2232 -1.2232 -1.1021 -1.1021 -0.9571 -0.9571 -0.8951 -0.8951 -0.5646 -0.5646 -0.5353 -0.5353 3.2156 3.2156 3.3712 3.3712 3.5424 3.5424 3.5498 3.5498 6.1374 6.1374 k = 0.5000 0.2887 0.3100 ( 7660 PWs) bands (ev): -14.0409 -14.0409 -13.9926 -13.9926 -13.7110 -13.7110 -13.6669 -13.6669 -13.5823 -13.5823 -13.5369 -13.5369 -5.7280 -5.7280 -5.6722 -5.6722 -3.5500 -3.5500 -3.4879 -3.4879 -3.1638 -3.1638 -3.1451 -3.1451 -2.1882 -2.1882 -2.0707 -2.0707 -1.5528 -1.5528 -1.5035 -1.5035 -1.4575 -1.4575 -1.3323 -1.3323 -1.2022 -1.2022 -1.1185 -1.1185 -0.9377 -0.9377 -0.8867 -0.8867 -0.5657 -0.5657 -0.5328 -0.5328 3.2091 3.2091 3.3837 3.3837 3.5413 3.5413 3.5498 3.5498 6.1327 6.1327 k = 0.5000 0.2887 0.2906 ( 7660 PWs) bands (ev): -14.0446 -14.0446 -13.9913 -13.9913 -13.7119 -13.7119 -13.6634 -13.6634 -13.5847 -13.5847 -13.5343 -13.5343 -5.7306 -5.7306 -5.6686 -5.6686 -3.5507 -3.5507 -3.4821 -3.4821 -3.1644 -3.1644 -3.1437 -3.1437 -2.2115 -2.2115 -2.0773 -2.0773 -1.5497 -1.5497 -1.4964 -1.4964 -1.4581 -1.4581 -1.3511 -1.3511 -1.1821 -1.1821 -1.1354 -1.1354 -0.9188 -0.9188 -0.8783 -0.8783 -0.5665 -0.5665 -0.5304 -0.5304 3.2035 3.2035 3.3959 3.3959 3.5403 3.5403 3.5496 3.5496 6.1280 6.1280 k = 0.5000 0.2887 0.2712 ( 7664 PWs) bands (ev): -14.0482 -14.0482 -13.9903 -13.9903 -13.7126 -13.7126 -13.6600 -13.6600 -13.5869 -13.5869 -13.5318 -13.5318 -5.7330 -5.7330 -5.6651 -5.6651 -3.5511 -3.5511 -3.4764 -3.4764 -3.1650 -3.1650 -3.1423 -3.1423 -2.2353 -2.2353 -2.0843 -2.0843 -1.5460 -1.5460 -1.4895 -1.4895 -1.4573 -1.4573 -1.3686 -1.3686 -1.1664 -1.1664 -1.1500 -1.1500 -0.9010 -0.9010 -0.8694 -0.8694 -0.5672 -0.5672 -0.5280 -0.5280 3.1988 3.1988 3.4077 3.4077 3.5392 3.5392 3.5494 3.5494 6.1234 6.1234 k = 0.5000 0.2887 0.2518 ( 7676 PWs) bands (ev): -14.0517 -14.0517 -13.9895 -13.9895 -13.7130 -13.7130 -13.6567 -13.6567 -13.5889 -13.5889 -13.5294 -13.5294 -5.7352 -5.7352 -5.6617 -5.6617 -3.5511 -3.5511 -3.4708 -3.4708 -3.1656 -3.1656 -3.1409 -3.1409 -2.2592 -2.2592 -2.0916 -2.0916 -1.5418 -1.5418 -1.4831 -1.4831 -1.4556 -1.4556 -1.3843 -1.3843 -1.1745 -1.1745 -1.1430 -1.1430 -0.8849 -0.8849 -0.8594 -0.8594 -0.5678 -0.5678 -0.5258 -0.5258 3.1949 3.1949 3.4190 3.4190 3.5381 3.5381 3.5492 3.5492 6.1188 6.1188 k = 0.5000 0.2887 0.2325 ( 7674 PWs) bands (ev): -14.0551 -14.0551 -13.9890 -13.9890 -13.7133 -13.7133 -13.6536 -13.6536 -13.5908 -13.5908 -13.5271 -13.5271 -5.7373 -5.7373 -5.6585 -5.6585 -3.5508 -3.5508 -3.4654 -3.4654 -3.1660 -3.1660 -3.1395 -3.1395 -2.2828 -2.2828 -2.0991 -2.0991 -1.5371 -1.5371 -1.4778 -1.4778 -1.4530 -1.4530 -1.3976 -1.3976 -1.1916 -1.1916 -1.1293 -1.1293 -0.8710 -0.8710 -0.8479 -0.8479 -0.5682 -0.5682 -0.5237 -0.5237 3.1917 3.1917 3.4298 3.4298 3.5370 3.5370 3.5488 3.5488 6.1144 6.1144 k = 0.5000 0.2887 0.2131 ( 7674 PWs) bands (ev): -14.0582 -14.0582 -13.9885 -13.9885 -13.7134 -13.7134 -13.6507 -13.6507 -13.5925 -13.5925 -13.5250 -13.5250 -5.7392 -5.7392 -5.6554 -5.6554 -3.5502 -3.5502 -3.4601 -3.4601 -3.1664 -3.1664 -3.1381 -3.1381 -2.3058 -2.3058 -2.1065 -2.1065 -1.5319 -1.5319 -1.4748 -1.4748 -1.4496 -1.4496 -1.4076 -1.4076 -1.2092 -1.2092 -1.1175 -1.1175 -0.8591 -0.8591 -0.8351 -0.8351 -0.5684 -0.5684 -0.5217 -0.5217 3.1893 3.1893 3.4401 3.4401 3.5359 3.5359 3.5484 3.5484 6.1102 6.1102 k = 0.5000 0.2887 0.1937 ( 7648 PWs) bands (ev): -14.0612 -14.0612 -13.9883 -13.9883 -13.7133 -13.7133 -13.6480 -13.6480 -13.5940 -13.5940 -13.5230 -13.5230 -5.7409 -5.7409 -5.6526 -5.6526 -3.5495 -3.5495 -3.4551 -3.4551 -3.1667 -3.1667 -3.1367 -3.1367 -2.3280 -2.3280 -2.1138 -2.1138 -1.5263 -1.5263 -1.4749 -1.4749 -1.4457 -1.4457 -1.4131 -1.4131 -1.2265 -1.2265 -1.1082 -1.1082 -0.8483 -0.8483 -0.8220 -0.8220 -0.5686 -0.5686 -0.5199 -0.5199 3.1875 3.1875 3.4496 3.4496 3.5349 3.5349 3.5480 3.5480 6.1063 6.1063 k = 0.5000 0.2887 0.1744 ( 7644 PWs) bands (ev): -14.0640 -14.0640 -13.9881 -13.9881 -13.7132 -13.7132 -13.6456 -13.6456 -13.5954 -13.5954 -13.5212 -13.5212 -5.7424 -5.7424 -5.6499 -5.6499 -3.5485 -3.5485 -3.4504 -3.4504 -3.1670 -3.1670 -3.1354 -3.1354 -2.3490 -2.3490 -2.1208 -2.1208 -1.5205 -1.5205 -1.4784 -1.4784 -1.4419 -1.4419 -1.4140 -1.4140 -1.2434 -1.2434 -1.1014 -1.1014 -0.8381 -0.8381 -0.8092 -0.8092 -0.5686 -0.5686 -0.5183 -0.5183 3.1863 3.1863 3.4585 3.4585 3.5338 3.5338 3.5474 3.5474 6.1026 6.1026 k = 0.5000 0.2887 0.1550 ( 7654 PWs) bands (ev): -14.0665 -14.0665 -13.9880 -13.9880 -13.7130 -13.7130 -13.6434 -13.6434 -13.5965 -13.5965 -13.5195 -13.5195 -5.7438 -5.7438 -5.6475 -5.6475 -3.5475 -3.5475 -3.4461 -3.4461 -3.1672 -3.1672 -3.1342 -3.1342 -2.3685 -2.3685 -2.1274 -2.1274 -1.5146 -1.5146 -1.4837 -1.4837 -1.4385 -1.4385 -1.4112 -1.4112 -1.2595 -1.2595 -1.0968 -1.0968 -0.8283 -0.8283 -0.7973 -0.7973 -0.5686 -0.5686 -0.5169 -0.5169 3.1856 3.1856 3.4666 3.4666 3.5328 3.5328 3.5468 3.5468 6.0992 6.0992 k = 0.5000 0.2887 0.1356 ( 7646 PWs) bands (ev): -14.0688 -14.0688 -13.9881 -13.9881 -13.7127 -13.7127 -13.6415 -13.6415 -13.5975 -13.5975 -13.5180 -13.5180 -5.7450 -5.7450 -5.6453 -5.6453 -3.5464 -3.5464 -3.4421 -3.4421 -3.1674 -3.1674 -3.1331 -3.1331 -2.3863 -2.3863 -2.1335 -2.1335 -1.5093 -1.5093 -1.4889 -1.4889 -1.4359 -1.4359 -1.4062 -1.4062 -1.2747 -1.2747 -1.0942 -1.0942 -0.8189 -0.8189 -0.7866 -0.7866 -0.5685 -0.5685 -0.5157 -0.5157 3.1852 3.1852 3.4740 3.4740 3.5320 3.5320 3.5462 3.5462 6.0962 6.0962 k = 0.5000 0.2887 0.1162 ( 7646 PWs) bands (ev): -14.0708 -14.0708 -13.9881 -13.9881 -13.7124 -13.7124 -13.6399 -13.6399 -13.5982 -13.5982 -13.5167 -13.5167 -5.7461 -5.7461 -5.6434 -5.6434 -3.5453 -3.5453 -3.4386 -3.4386 -3.1675 -3.1675 -3.1320 -3.1320 -2.4022 -2.4022 -2.1390 -2.1390 -1.5070 -1.5070 -1.4907 -1.4907 -1.4341 -1.4341 -1.4002 -1.4002 -1.2887 -1.2887 -1.0931 -1.0931 -0.8102 -0.8102 -0.7771 -0.7771 -0.5683 -0.5683 -0.5147 -0.5147 3.1852 3.1852 3.4805 3.4805 3.5312 3.5312 3.5456 3.5456 6.0935 6.0935 k = 0.5000 0.2887 0.0969 ( 7636 PWs) bands (ev): -14.0725 -14.0725 -13.9882 -13.9882 -13.7122 -13.7122 -13.6386 -13.6386 -13.5988 -13.5988 -13.5156 -13.5156 -5.7469 -5.7469 -5.6417 -5.6417 -3.5442 -3.5442 -3.4356 -3.4356 -3.1676 -3.1676 -3.1311 -3.1311 -2.4160 -2.4160 -2.1438 -2.1438 -1.5095 -1.5095 -1.4868 -1.4868 -1.4334 -1.4334 -1.3939 -1.3939 -1.3014 -1.3014 -1.0931 -1.0931 -0.8023 -0.8023 -0.7690 -0.7690 -0.5681 -0.5681 -0.5139 -0.5139 3.1853 3.1853 3.4861 3.4861 3.5305 3.5305 3.5449 3.5449 6.0911 6.0911 k = 0.5000 0.2887 0.0775 ( 7656 PWs) bands (ev): -14.0739 -14.0739 -13.9883 -13.9883 -13.7119 -13.7119 -13.6375 -13.6375 -13.5993 -13.5993 -13.5147 -13.5147 -5.7477 -5.7477 -5.6403 -5.6403 -3.5433 -3.5433 -3.4330 -3.4330 -3.1677 -3.1677 -3.1303 -3.1303 -2.4276 -2.4276 -2.1478 -2.1478 -1.5135 -1.5135 -1.4803 -1.4803 -1.4339 -1.4339 -1.3880 -1.3880 -1.3125 -1.3125 -1.0938 -1.0938 -0.7955 -0.7955 -0.7623 -0.7623 -0.5679 -0.5679 -0.5132 -0.5132 3.1855 3.1855 3.4908 3.4908 3.5299 3.5299 3.5442 3.5442 6.0892 6.0892 k = 0.5000 0.2887 0.0581 ( 7658 PWs) bands (ev): -14.0751 -14.0751 -13.9884 -13.9884 -13.7117 -13.7117 -13.6367 -13.6367 -13.5996 -13.5996 -13.5140 -13.5140 -5.7482 -5.7482 -5.6393 -5.6393 -3.5425 -3.5425 -3.4310 -3.4310 -3.1677 -3.1677 -3.1297 -3.1297 -2.4367 -2.4367 -2.1510 -2.1510 -1.5172 -1.5172 -1.4730 -1.4730 -1.4358 -1.4358 -1.3827 -1.3827 -1.3216 -1.3216 -1.0948 -1.0948 -0.7900 -0.7900 -0.7571 -0.7571 -0.5678 -0.5678 -0.5127 -0.5127 3.1858 3.1858 3.4945 3.4945 3.5295 3.5295 3.5436 3.5436 6.0877 6.0877 k = 0.5000 0.2887 0.0387 ( 7650 PWs) bands (ev): -14.0759 -14.0759 -13.9885 -13.9885 -13.7115 -13.7115 -13.6362 -13.6362 -13.5998 -13.5998 -13.5134 -13.5134 -5.7486 -5.7486 -5.6385 -5.6385 -3.5420 -3.5420 -3.4296 -3.4296 -3.1677 -3.1677 -3.1292 -3.1292 -2.4433 -2.4433 -2.1534 -2.1534 -1.5200 -1.5200 -1.4656 -1.4656 -1.4390 -1.4390 -1.3784 -1.3784 -1.3286 -1.3286 -1.0958 -1.0958 -0.7859 -0.7859 -0.7534 -0.7534 -0.5676 -0.5676 -0.5124 -0.5124 3.1860 3.1860 3.4972 3.4972 3.5292 3.5292 3.5431 3.5431 6.0866 6.0866 k = 0.5000 0.2887 0.0194 ( 7658 PWs) bands (ev): -14.0763 -14.0763 -13.9885 -13.9885 -13.7114 -13.7114 -13.6359 -13.6359 -13.5999 -13.5999 -13.5131 -13.5131 -5.7489 -5.7489 -5.6380 -5.6380 -3.5416 -3.5416 -3.4287 -3.4287 -3.1678 -3.1678 -3.1290 -3.1290 -2.4473 -2.4473 -2.1548 -2.1548 -1.5217 -1.5217 -1.4587 -1.4587 -1.4434 -1.4434 -1.3755 -1.3755 -1.3330 -1.3330 -1.0965 -1.0965 -0.7834 -0.7834 -0.7511 -0.7511 -0.5675 -0.5675 -0.5122 -0.5122 3.1862 3.1862 3.4989 3.4989 3.5290 3.5290 3.5428 3.5428 6.0860 6.0860 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0765 -14.0765 -13.9886 -13.9886 -13.7114 -13.7114 -13.6357 -13.6357 -13.6000 -13.6000 -13.5130 -13.5130 -5.7489 -5.7489 -5.6379 -5.6379 -3.5415 -3.5415 -3.4284 -3.4284 -3.1678 -3.1678 -3.1289 -3.1289 -2.4486 -2.4486 -2.1553 -2.1553 -1.5223 -1.5223 -1.4547 -1.4547 -1.4465 -1.4465 -1.3744 -1.3744 -1.3346 -1.3346 -1.0968 -1.0968 -0.7826 -0.7826 -0.7504 -0.7504 -0.5675 -0.5675 -0.5121 -0.5121 3.1863 3.1863 3.4994 3.4994 3.5290 3.5290 3.5427 3.5427 6.0857 6.0857 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0008 -14.0008 -14.0008 -14.0008 -13.7224 -13.7224 -13.6249 -13.6249 -13.6248 -13.6248 -13.5645 -13.5645 -5.6633 -5.6633 -5.6633 -5.6633 -3.3915 -3.3915 -3.3600 -3.3600 -3.3357 -3.3357 -3.2786 -3.2786 -2.2318 -2.2318 -2.2311 -2.2311 -1.7714 -1.7714 -1.4606 -1.4606 -1.4523 -1.4523 -1.4136 -1.4136 -1.3819 -1.3819 -0.8744 -0.8744 -0.8690 -0.8690 -0.7211 -0.7211 -0.4376 -0.4376 -0.4370 -0.4370 3.3588 3.3588 3.3592 3.3592 3.4068 3.4068 3.4069 3.4069 6.1216 6.1216 k = 0.3333 0.5774 0.0194 ( 7668 PWs) bands (ev): -14.0007 -14.0007 -14.0007 -14.0007 -13.7223 -13.7223 -13.6250 -13.6250 -13.6249 -13.6249 -13.5647 -13.5647 -5.6634 -5.6634 -5.6633 -5.6633 -3.3914 -3.3914 -3.3602 -3.3602 -3.3360 -3.3360 -3.2788 -3.2788 -2.2308 -2.2308 -2.2301 -2.2301 -1.7708 -1.7708 -1.4610 -1.4610 -1.4521 -1.4521 -1.4135 -1.4135 -1.3813 -1.3813 -0.8752 -0.8752 -0.8698 -0.8698 -0.7216 -0.7216 -0.4376 -0.4376 -0.4370 -0.4370 3.3581 3.3581 3.3585 3.3585 3.4072 3.4072 3.4073 3.4073 6.1218 6.1218 k = 0.3333 0.5774 0.0387 ( 7662 PWs) bands (ev): -14.0005 -14.0005 -14.0004 -14.0004 -13.7218 -13.7218 -13.6253 -13.6253 -13.6252 -13.6252 -13.5652 -13.5652 -5.6635 -5.6635 -5.6634 -5.6634 -3.3913 -3.3913 -3.3610 -3.3610 -3.3367 -3.3367 -3.2794 -3.2794 -2.2278 -2.2278 -2.2272 -2.2272 -1.7692 -1.7692 -1.4622 -1.4622 -1.4516 -1.4516 -1.4133 -1.4133 -1.3795 -1.3795 -0.8777 -0.8777 -0.8724 -0.8724 -0.7229 -0.7229 -0.4378 -0.4378 -0.4372 -0.4372 3.3561 3.3561 3.3565 3.3565 3.4084 3.4084 3.4085 3.4085 6.1227 6.1227 k = 0.3333 0.5774 0.0581 ( 7671 PWs) bands (ev): -14.0000 -14.0000 -14.0000 -14.0000 -13.7209 -13.7209 -13.6257 -13.6257 -13.6257 -13.6257 -13.5661 -13.5661 -5.6637 -5.6637 -5.6636 -5.6636 -3.3911 -3.3911 -3.3621 -3.3621 -3.3379 -3.3379 -3.2804 -3.2804 -2.2229 -2.2229 -2.2222 -2.2222 -1.7666 -1.7666 -1.4642 -1.4642 -1.4508 -1.4508 -1.4129 -1.4129 -1.3764 -1.3764 -0.8819 -0.8819 -0.8765 -0.8765 -0.7252 -0.7252 -0.4381 -0.4381 -0.4375 -0.4375 3.3530 3.3530 3.3534 3.3534 3.4100 3.4100 3.4102 3.4102 6.1241 6.1241 k = 0.3333 0.5774 0.0775 ( 7680 PWs) bands (ev): -13.9995 -13.9995 -13.9995 -13.9995 -13.7198 -13.7198 -13.6264 -13.6264 -13.6263 -13.6263 -13.5673 -13.5673 -5.6639 -5.6639 -5.6639 -5.6639 -3.3908 -3.3908 -3.3637 -3.3637 -3.3396 -3.3396 -3.2818 -3.2818 -2.2161 -2.2161 -2.2154 -2.2154 -1.7629 -1.7629 -1.4670 -1.4670 -1.4496 -1.4496 -1.4122 -1.4122 -1.3721 -1.3721 -0.8877 -0.8877 -0.8823 -0.8823 -0.7284 -0.7284 -0.4385 -0.4385 -0.4379 -0.4379 3.3492 3.3492 3.3496 3.3496 3.4120 3.4120 3.4121 3.4121 6.1260 6.1260 k = 0.3333 0.5774 0.0969 ( 7674 PWs) bands (ev): -13.9988 -13.9988 -13.9987 -13.9987 -13.7183 -13.7183 -13.6272 -13.6272 -13.6272 -13.6272 -13.5688 -13.5688 -5.6642 -5.6642 -5.6641 -5.6641 -3.3904 -3.3904 -3.3657 -3.3657 -3.3416 -3.3416 -3.2836 -3.2836 -2.2076 -2.2076 -2.2068 -2.2068 -1.7584 -1.7584 -1.4707 -1.4707 -1.4480 -1.4480 -1.4112 -1.4112 -1.3664 -1.3664 -0.8952 -0.8952 -0.8898 -0.8898 -0.7326 -0.7326 -0.4390 -0.4390 -0.4384 -0.4384 3.3449 3.3449 3.3452 3.3452 3.4139 3.4139 3.4141 3.4141 6.1285 6.1285 k = 0.3333 0.5774 0.1162 ( 7680 PWs) bands (ev): -13.9979 -13.9979 -13.9979 -13.9979 -13.7166 -13.7166 -13.6282 -13.6282 -13.6281 -13.6281 -13.5707 -13.5707 -5.6645 -5.6645 -5.6645 -5.6645 -3.3900 -3.3900 -3.3680 -3.3680 -3.3440 -3.3440 -3.2857 -3.2857 -2.1974 -2.1974 -2.1966 -2.1966 -1.7531 -1.7531 -1.4752 -1.4752 -1.4460 -1.4460 -1.4098 -1.4098 -1.3594 -1.3594 -0.9042 -0.9042 -0.8988 -0.8988 -0.7378 -0.7378 -0.4396 -0.4396 -0.4391 -0.4391 3.3403 3.3403 3.3406 3.3406 3.4158 3.4158 3.4160 3.4160 6.1315 6.1315 k = 0.3333 0.5774 0.1356 ( 7698 PWs) bands (ev): -13.9969 -13.9969 -13.9969 -13.9969 -13.7145 -13.7145 -13.6293 -13.6293 -13.6293 -13.6293 -13.5729 -13.5729 -5.6650 -5.6650 -5.6649 -5.6649 -3.3894 -3.3894 -3.3707 -3.3707 -3.3467 -3.3467 -3.2881 -3.2881 -2.1857 -2.1857 -2.1848 -2.1848 -1.7471 -1.7471 -1.4805 -1.4805 -1.4435 -1.4435 -1.4079 -1.4079 -1.3511 -1.3511 -0.9149 -0.9149 -0.9094 -0.9094 -0.7440 -0.7440 -0.4404 -0.4404 -0.4398 -0.4398 3.3355 3.3355 3.3358 3.3358 3.4174 3.4174 3.4177 3.4177 6.1349 6.1349 k = 0.3333 0.5774 0.1550 ( 7701 PWs) bands (ev): -13.9958 -13.9958 -13.9958 -13.9958 -13.7121 -13.7121 -13.6305 -13.6305 -13.6305 -13.6305 -13.5754 -13.5754 -5.6654 -5.6654 -5.6654 -5.6654 -3.3887 -3.3887 -3.3735 -3.3735 -3.3497 -3.3497 -3.2908 -3.2908 -2.1727 -2.1727 -2.1717 -2.1717 -1.7405 -1.7405 -1.4864 -1.4864 -1.4404 -1.4404 -1.4056 -1.4056 -1.3412 -1.3412 -0.9271 -0.9271 -0.9215 -0.9215 -0.7514 -0.7514 -0.4411 -0.4411 -0.4406 -0.4406 3.3308 3.3308 3.3311 3.3311 3.4188 3.4188 3.4190 3.4190 6.1389 6.1389 k = 0.3333 0.5774 0.1744 ( 7680 PWs) bands (ev): -13.9946 -13.9946 -13.9946 -13.9946 -13.7094 -13.7094 -13.6319 -13.6319 -13.6319 -13.6319 -13.5781 -13.5781 -5.6659 -5.6659 -5.6658 -5.6658 -3.3880 -3.3880 -3.3765 -3.3765 -3.3529 -3.3529 -3.2938 -3.2938 -2.1585 -2.1585 -2.1574 -2.1574 -1.7335 -1.7335 -1.4930 -1.4930 -1.4368 -1.4368 -1.4026 -1.4026 -1.3300 -1.3300 -0.9408 -0.9408 -0.9350 -0.9350 -0.7598 -0.7598 -0.4420 -0.4420 -0.4414 -0.4414 3.3262 3.3262 3.3265 3.3265 3.4197 3.4197 3.4200 3.4200 6.1433 6.1433 k = 0.3333 0.5774 0.1937 ( 7668 PWs) bands (ev): -13.9933 -13.9933 -13.9933 -13.9933 -13.7065 -13.7065 -13.6333 -13.6333 -13.6333 -13.6333 -13.5812 -13.5812 -5.6664 -5.6664 -5.6663 -5.6663 -3.3872 -3.3872 -3.3796 -3.3796 -3.3562 -3.3562 -3.2970 -3.2970 -2.1435 -2.1435 -2.1422 -2.1422 -1.7262 -1.7262 -1.5001 -1.5001 -1.4324 -1.4324 -1.3991 -1.3991 -1.3172 -1.3172 -0.9559 -0.9559 -0.9499 -0.9499 -0.7695 -0.7695 -0.4429 -0.4429 -0.4423 -0.4423 3.3219 3.3219 3.3221 3.3221 3.4203 3.4203 3.4206 3.4206 6.1481 6.1481 k = 0.3333 0.5774 0.2131 ( 7674 PWs) bands (ev): -13.9920 -13.9920 -13.9920 -13.9920 -13.7033 -13.7033 -13.6348 -13.6348 -13.6348 -13.6348 -13.5846 -13.5846 -5.6669 -5.6669 -5.6669 -5.6668 -3.3867 -3.3867 -3.3823 -3.3823 -3.3595 -3.3595 -3.3004 -3.3004 -2.1277 -2.1277 -2.1262 -2.1262 -1.7186 -1.7186 -1.5077 -1.5077 -1.4273 -1.4273 -1.3949 -1.3949 -1.3029 -1.3029 -0.9724 -0.9724 -0.9662 -0.9662 -0.7803 -0.7803 -0.4438 -0.4438 -0.4432 -0.4432 3.3178 3.3178 3.3181 3.3181 3.4206 3.4206 3.4209 3.4209 6.1533 6.1533 k = 0.3333 0.5774 0.2325 ( 7668 PWs) bands (ev): -13.9906 -13.9906 -13.9906 -13.9906 -13.6998 -13.6998 -13.6364 -13.6364 -13.6363 -13.6363 -13.5882 -13.5882 -5.6674 -5.6674 -5.6674 -5.6674 -3.3878 -3.3878 -3.3833 -3.3833 -3.3629 -3.3629 -3.3039 -3.3039 -2.1116 -2.1116 -2.1098 -2.1098 -1.7109 -1.7109 -1.5157 -1.5157 -1.4213 -1.4213 -1.3898 -1.3898 -1.2872 -1.2872 -0.9902 -0.9902 -0.9837 -0.9837 -0.7923 -0.7923 -0.4447 -0.4447 -0.4442 -0.4442 3.3141 3.3141 3.3144 3.3144 3.4204 3.4204 3.4208 3.4208 6.1588 6.1588 k = 0.3333 0.5774 0.2518 ( 7653 PWs) bands (ev): -13.9893 -13.9893 -13.9893 -13.9893 -13.6961 -13.6961 -13.6379 -13.6379 -13.6379 -13.6379 -13.5920 -13.5920 -5.6679 -5.6679 -5.6679 -5.6679 -3.3905 -3.3905 -3.3825 -3.3825 -3.3663 -3.3663 -3.3076 -3.3076 -2.0952 -2.0952 -2.0931 -2.0931 -1.7031 -1.7031 -1.5239 -1.5239 -1.4144 -1.4144 -1.3840 -1.3840 -1.2701 -1.2701 -1.0091 -1.0091 -1.0023 -1.0023 -0.8056 -0.8056 -0.4456 -0.4456 -0.4451 -0.4451 3.3108 3.3108 3.3111 3.3111 3.4200 3.4200 3.4203 3.4203 6.1646 6.1646 k = 0.3333 0.5774 0.2712 ( 7662 PWs) bands (ev): -13.9879 -13.9879 -13.9879 -13.9879 -13.6922 -13.6922 -13.6395 -13.6395 -13.6394 -13.6394 -13.5961 -13.5961 -5.6684 -5.6684 -5.6684 -5.6684 -3.3935 -3.3935 -3.3812 -3.3812 -3.3695 -3.3695 -3.3113 -3.3113 -2.0790 -2.0790 -2.0765 -2.0765 -1.6954 -1.6954 -1.5323 -1.5323 -1.4064 -1.4064 -1.3772 -1.3772 -1.2517 -1.2517 -1.0292 -1.0292 -1.0219 -1.0219 -0.8201 -0.8201 -0.4466 -0.4466 -0.4461 -0.4461 3.3079 3.3079 3.3082 3.3082 3.4192 3.4192 3.4196 3.4196 6.1707 6.1707 k = 0.3333 0.5774 0.2906 ( 7662 PWs) bands (ev): -13.9866 -13.9866 -13.9866 -13.9866 -13.6880 -13.6880 -13.6410 -13.6410 -13.6409 -13.6409 -13.6003 -13.6003 -5.6689 -5.6689 -5.6689 -5.6689 -3.3965 -3.3965 -3.3796 -3.3796 -3.3726 -3.3726 -3.3151 -3.3151 -2.0632 -2.0632 -2.0603 -2.0603 -1.6876 -1.6876 -1.5409 -1.5409 -1.3972 -1.3972 -1.3693 -1.3693 -1.2321 -1.2321 -1.0502 -1.0502 -1.0423 -1.0423 -0.8359 -0.8359 -0.4474 -0.4474 -0.4470 -0.4470 3.3055 3.3055 3.3057 3.3057 3.4182 3.4182 3.4186 3.4186 6.1769 6.1769 k = 0.3333 0.5774 0.3100 ( 7662 PWs) bands (ev): -13.9853 -13.9853 -13.9853 -13.9853 -13.6837 -13.6837 -13.6424 -13.6424 -13.6423 -13.6423 -13.6048 -13.6048 -5.6694 -5.6694 -5.6694 -5.6694 -3.3993 -3.3993 -3.3779 -3.3779 -3.3755 -3.3755 -3.3189 -3.3189 -2.0480 -2.0480 -2.0447 -2.0447 -1.6800 -1.6800 -1.5495 -1.5495 -1.3868 -1.3868 -1.3603 -1.3603 -1.2113 -1.2113 -1.0720 -1.0720 -1.0634 -1.0634 -0.8528 -0.8528 -0.4483 -0.4483 -0.4479 -0.4479 3.3034 3.3034 3.3037 3.3037 3.4171 3.4171 3.4174 3.4174 6.1833 6.1833 k = 0.3333 0.5774 0.3293 ( 7650 PWs) bands (ev): -13.9841 -13.9841 -13.9841 -13.9841 -13.6792 -13.6792 -13.6437 -13.6437 -13.6437 -13.6437 -13.6094 -13.6094 -5.6698 -5.6698 -5.6698 -5.6698 -3.4019 -3.4019 -3.3782 -3.3782 -3.3760 -3.3760 -3.3226 -3.3226 -2.0339 -2.0339 -2.0301 -2.0301 -1.6724 -1.6724 -1.5580 -1.5580 -1.3751 -1.3751 -1.3501 -1.3501 -1.1897 -1.1897 -1.0945 -1.0945 -1.0851 -1.0851 -0.8708 -0.8708 -0.4491 -0.4491 -0.4487 -0.4487 3.3018 3.3018 3.3021 3.3021 3.4158 3.4158 3.4161 3.4161 6.1897 6.1897 k = 0.3333 0.5774 0.3487 ( 7650 PWs) bands (ev): -13.9831 -13.9831 -13.9831 -13.9831 -13.6745 -13.6745 -13.6449 -13.6449 -13.6449 -13.6449 -13.6141 -13.6141 -5.6702 -5.6702 -5.6702 -5.6702 -3.4042 -3.4042 -3.3806 -3.3806 -3.3741 -3.3741 -3.3262 -3.3262 -2.0210 -2.0210 -2.0168 -2.0168 -1.6649 -1.6649 -1.5665 -1.5665 -1.3620 -1.3620 -1.3386 -1.3386 -1.1674 -1.1674 -1.1175 -1.1175 -1.1069 -1.1069 -0.8900 -0.8900 -0.4498 -0.4498 -0.4494 -0.4494 3.3005 3.3005 3.3008 3.3008 3.4145 3.4145 3.4148 3.4148 6.1960 6.1960 k = 0.3333 0.5774 0.3681 ( 7647 PWs) bands (ev): -13.9821 -13.9821 -13.9821 -13.9821 -13.6698 -13.6698 -13.6460 -13.6460 -13.6459 -13.6459 -13.6190 -13.6190 -5.6706 -5.6706 -5.6705 -5.6705 -3.4062 -3.4062 -3.3827 -3.3827 -3.3720 -3.3720 -3.3297 -3.3297 -2.0096 -2.0096 -2.0050 -2.0050 -1.6575 -1.6575 -1.5749 -1.5749 -1.3475 -1.3475 -1.3258 -1.3258 -1.1459 -1.1459 -1.1408 -1.1408 -1.1274 -1.1274 -0.9101 -0.9101 -0.4504 -0.4504 -0.4500 -0.4500 3.2995 3.2995 3.2998 3.2998 3.4132 3.4132 3.4135 3.4135 6.2023 6.2023 k = 0.3333 0.5774 0.3875 ( 7662 PWs) bands (ev): -13.9813 -13.9813 -13.9813 -13.9813 -13.6649 -13.6649 -13.6469 -13.6469 -13.6468 -13.6468 -13.6240 -13.6240 -5.6709 -5.6709 -5.6708 -5.6708 -3.4079 -3.4079 -3.3844 -3.3844 -3.3700 -3.3700 -3.3330 -3.3330 -2.0000 -2.0000 -1.9949 -1.9949 -1.6502 -1.6502 -1.5830 -1.5830 -1.3316 -1.3316 -1.3117 -1.3117 -1.1642 -1.1642 -1.1532 -1.1532 -1.1187 -1.1187 -0.9312 -0.9312 -0.4509 -0.4509 -0.4506 -0.4506 3.2988 3.2988 3.2991 3.2991 3.4120 3.4120 3.4123 3.4123 6.2083 6.2083 k = 0.3333 0.5774 0.4068 ( 7656 PWs) bands (ev): -13.9807 -13.9807 -13.9807 -13.9807 -13.6599 -13.6599 -13.6476 -13.6476 -13.6476 -13.6476 -13.6291 -13.6291 -5.6711 -5.6711 -5.6710 -5.6710 -3.4093 -3.4093 -3.3858 -3.3858 -3.3681 -3.3681 -3.3359 -3.3359 -1.9923 -1.9923 -1.9868 -1.9868 -1.6431 -1.6431 -1.5909 -1.5909 -1.3143 -1.3143 -1.2964 -1.2964 -1.1874 -1.1874 -1.1743 -1.1743 -1.0953 -1.0953 -0.9531 -0.9531 -0.4513 -0.4513 -0.4510 -0.4510 3.2983 3.2983 3.2986 3.2986 3.4110 3.4110 3.4113 3.4113 6.2140 6.2140 k = 0.3333 0.5774 0.4262 ( 7659 PWs) bands (ev): -13.9802 -13.9802 -13.9802 -13.9802 -13.6548 -13.6548 -13.6481 -13.6481 -13.6481 -13.6481 -13.6342 -13.6342 -5.6712 -5.6712 -5.6712 -5.6712 -3.4103 -3.4103 -3.3868 -3.3868 -3.3665 -3.3665 -3.3382 -3.3382 -1.9866 -1.9866 -1.9809 -1.9809 -1.6364 -1.6364 -1.5981 -1.5981 -1.2957 -1.2957 -1.2802 -1.2802 -1.2104 -1.2104 -1.1950 -1.1950 -1.0713 -1.0713 -0.9757 -0.9757 -0.4516 -0.4516 -0.4513 -0.4513 3.2980 3.2980 3.2983 3.2983 3.4102 3.4102 3.4105 3.4105 6.2190 6.2190 k = 0.3333 0.5774 0.4456 ( 7659 PWs) bands (ev): -13.9799 -13.9799 -13.9799 -13.9799 -13.6497 -13.6497 -13.6485 -13.6485 -13.6484 -13.6484 -13.6393 -13.6393 -5.6713 -5.6713 -5.6713 -5.6713 -3.4109 -3.4109 -3.3874 -3.3874 -3.3653 -3.3653 -3.3398 -3.3398 -1.9832 -1.9832 -1.9773 -1.9773 -1.6308 -1.6308 -1.6040 -1.6040 -1.2760 -1.2760 -1.2643 -1.2643 -1.2328 -1.2328 -1.2138 -1.2138 -1.0474 -1.0474 -0.9987 -0.9987 -0.4518 -0.4518 -0.4515 -0.4515 3.2979 3.2979 3.2981 3.2981 3.4097 3.4097 3.4100 3.4100 6.2228 6.2228 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9798 -13.9798 -13.9798 -13.9798 -13.6486 -13.6486 -13.6485 -13.6485 -13.6445 -13.6445 -13.6445 -13.6445 -5.6714 -5.6714 -5.6713 -5.6713 -3.4110 -3.4110 -3.3876 -3.3876 -3.3649 -3.3649 -3.3403 -3.3403 -1.9821 -1.9821 -1.9761 -1.9761 -1.6282 -1.6282 -1.6067 -1.6067 -1.2580 -1.2580 -1.2550 -1.2550 -1.2516 -1.2516 -1.2241 -1.2241 -1.0278 -1.0278 -1.0181 -1.0181 -0.4519 -0.4519 -0.4516 -0.4516 3.2978 3.2978 3.2981 3.2981 3.4096 3.4096 3.4099 3.4099 6.2243 6.2243 Writing output data file BCl3.save init_run : 0.32s CPU 0.46s WALL ( 1 calls) electrons : 378.62s CPU 382.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 378.61s CPU 382.17s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 247 calls) cegterg : 355.32s CPU 358.29s WALL ( 581 calls) Called by sum_band: Called by *egterg: h_psi : 167.88s CPU 170.57s WALL ( 9302 calls) s_psi : 8.42s CPU 8.44s WALL ( 9302 calls) g_psi : 0.20s CPU 0.21s WALL ( 8474 calls) cdiaghg : 164.29s CPU 164.77s WALL ( 8721 calls) cegterg:over : 13.04s CPU 12.93s WALL ( 8474 calls) cegterg:upda : 8.18s CPU 8.39s WALL ( 8474 calls) cegterg:last : 3.90s CPU 3.86s WALL ( 1125 calls) cdiaghg:chol : 6.09s CPU 6.02s WALL ( 8721 calls) cdiaghg:inve : 3.65s CPU 3.69s WALL ( 8721 calls) cdiaghg:para : 10.65s CPU 10.66s WALL ( 17442 calls) Called by h_psi: h_psi:vloc : 146.92s CPU 149.64s WALL ( 9302 calls) h_psi:vnl : 20.76s CPU 20.70s WALL ( 9302 calls) add_vuspsi : 10.53s CPU 10.48s WALL ( 9302 calls) General routines calbec : 10.19s CPU 10.20s WALL ( 9302 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 142.61s CPU 145.25s WALL ( 798984 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.10s CPU 0.21s WALL ( 494 calls) Parallel routines fft_scatter : 101.44s CPU 103.75s WALL ( 799007 calls) PWSCF : 6m56.07s CPU 7m17.41s WALL This run was terminated on: 0: 4:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=