Program PWSCF v.5.1.1 starts on 31Jul2015 at 7:17:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 35 10 2995 1269 191 Max 64 36 14 3001 1288 196 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: /home/autes/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: /home/autes/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_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_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_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_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_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 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_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_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_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_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_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 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_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_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_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_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_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 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_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_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_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_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_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 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 i 7 s_h 8 S3^5 9 S3 10 S6^5 11 S6 12 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 -i -7 -s_h -8 -S3^5 -9 -S3 -10 -S6^5 -11 -S6 -12 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 0.1481481 -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 0.1523809 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 0.1481481 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 0.1523809 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 0.29 Mb ( 330, 58) NL pseudopotentials 0.58 Mb ( 165, 232) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2997) G-vector shells 0.01 Mb ( 1448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 330, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) 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 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 46.9 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 54.0 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 61.0 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 68.0 secs Computing kpt #: 5 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 75.0 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 82.0 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.0 secs Computing kpt #: 8 total cpu time spent up to now is 95.8 secs Computing kpt #: 9 total cpu time spent up to now is 101.8 secs Computing kpt #: 10 total cpu time spent up to now is 107.9 secs Computing kpt #: 11 total cpu time spent up to now is 113.9 secs Computing kpt #: 12 total cpu time spent up to now is 119.9 secs Computing kpt #: 13 total cpu time spent up to now is 125.7 secs Computing kpt #: 14 total cpu time spent up to now is 132.0 secs Computing kpt #: 15 total cpu time spent up to now is 138.2 secs Computing kpt #: 16 total cpu time spent up to now is 144.4 secs Computing kpt #: 17 total cpu time spent up to now is 150.9 secs Computing kpt #: 18 total cpu time spent up to now is 157.6 secs Computing kpt #: 19 total cpu time spent up to now is 164.4 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 171.3 secs Computing kpt #: 21 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 178.2 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 185.3 secs Computing kpt #: 23 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 192.5 secs Computing kpt #: 24 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 199.6 secs Computing kpt #: 25 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 206.7 secs Computing kpt #: 26 total cpu time spent up to now is 213.4 secs Computing kpt #: 27 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 220.6 secs Computing kpt #: 28 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 227.7 secs Computing kpt #: 29 total cpu time spent up to now is 234.5 secs Computing kpt #: 30 total cpu time spent up to now is 239.8 secs Computing kpt #: 31 total cpu time spent up to now is 245.0 secs Computing kpt #: 32 total cpu time spent up to now is 250.7 secs Computing kpt #: 33 total cpu time spent up to now is 255.9 secs Computing kpt #: 34 total cpu time spent up to now is 261.0 secs Computing kpt #: 35 total cpu time spent up to now is 266.7 secs Computing kpt #: 36 total cpu time spent up to now is 272.4 secs Computing kpt #: 37 total cpu time spent up to now is 277.7 secs Computing kpt #: 38 total cpu time spent up to now is 283.0 secs Computing kpt #: 39 total cpu time spent up to now is 288.7 secs Computing kpt #: 40 total cpu time spent up to now is 294.1 secs Computing kpt #: 41 total cpu time spent up to now is 299.3 secs Computing kpt #: 42 total cpu time spent up to now is 304.7 secs Computing kpt #: 43 total cpu time spent up to now is 309.9 secs Computing kpt #: 44 total cpu time spent up to now is 315.2 secs Computing kpt #: 45 total cpu time spent up to now is 320.5 secs Computing kpt #: 46 total cpu time spent up to now is 326.2 secs Computing kpt #: 47 total cpu time spent up to now is 331.9 secs Computing kpt #: 48 total cpu time spent up to now is 337.9 secs Computing kpt #: 49 total cpu time spent up to now is 343.7 secs Computing kpt #: 50 total cpu time spent up to now is 349.6 secs Computing kpt #: 51 total cpu time spent up to now is 355.3 secs Computing kpt #: 52 total cpu time spent up to now is 361.2 secs Computing kpt #: 53 total cpu time spent up to now is 366.4 secs Computing kpt #: 54 total cpu time spent up to now is 372.2 secs Computing kpt #: 55 total cpu time spent up to now is 378.2 secs Computing kpt #: 56 total cpu time spent up to now is 384.3 secs Computing kpt #: 57 total cpu time spent up to now is 391.0 secs Computing kpt #: 58 total cpu time spent up to now is 397.6 secs Computing kpt #: 59 total cpu time spent up to now is 404.2 secs Computing kpt #: 60 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 411.3 secs Computing kpt #: 61 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 418.3 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 425.4 secs Computing kpt #: 63 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 432.4 secs Computing kpt #: 64 total cpu time spent up to now is 439.1 secs Computing kpt #: 65 total cpu time spent up to now is 445.0 secs Computing kpt #: 66 total cpu time spent up to now is 450.3 secs Computing kpt #: 67 total cpu time spent up to now is 455.5 secs Computing kpt #: 68 total cpu time spent up to now is 461.0 secs Computing kpt #: 69 total cpu time spent up to now is 466.4 secs Computing kpt #: 70 total cpu time spent up to now is 471.7 secs Computing kpt #: 71 total cpu time spent up to now is 477.0 secs Computing kpt #: 72 total cpu time spent up to now is 482.0 secs Computing kpt #: 73 total cpu time spent up to now is 486.3 secs Computing kpt #: 74 total cpu time spent up to now is 491.5 secs Computing kpt #: 75 total cpu time spent up to now is 496.7 secs Computing kpt #: 76 total cpu time spent up to now is 501.9 secs Computing kpt #: 77 total cpu time spent up to now is 507.1 secs Computing kpt #: 78 total cpu time spent up to now is 513.0 secs Computing kpt #: 79 total cpu time spent up to now is 518.9 secs Computing kpt #: 80 total cpu time spent up to now is 524.9 secs Computing kpt #: 81 total cpu time spent up to now is 531.5 secs Computing kpt #: 82 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 538.5 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 545.6 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 552.6 secs Computing kpt #: 85 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 559.7 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 566.6 secs Computing kpt #: 87 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 573.5 secs Computing kpt #: 88 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 580.4 secs Computing kpt #: 89 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 587.3 secs Computing kpt #: 90 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 594.2 secs Computing kpt #: 91 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 601.2 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 608.1 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 615.2 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 622.2 secs Computing kpt #: 95 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 629.2 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 636.2 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 643.5 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 650.6 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 657.6 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 664.7 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 671.6 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 678.7 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 685.7 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 692.6 secs Computing kpt #: 105 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 699.6 secs Computing kpt #: 106 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 706.6 secs Computing kpt #: 107 total cpu time spent up to now is 713.6 secs Computing kpt #: 108 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 720.5 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 727.5 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 734.7 secs Computing kpt #: 111 total cpu time spent up to now is 739.1 secs Computing kpt #: 112 total cpu time spent up to now is 743.4 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 750.4 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 757.4 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 764.5 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 771.5 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 778.6 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 785.9 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 793.1 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 800.3 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 807.4 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 814.7 secs Computing kpt #: 123 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 821.9 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 829.2 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 836.5 secs Computing kpt #: 126 total cpu time spent up to now is 843.6 secs Computing kpt #: 127 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 850.7 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 858.6 secs Computing kpt #: 129 total cpu time spent up to now is 865.6 secs Computing kpt #: 130 total cpu time spent up to now is 871.8 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 879.0 secs Computing kpt #: 132 total cpu time spent up to now is 885.3 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 892.3 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 899.4 secs Computing kpt #: 135 total cpu time spent up to now is 905.7 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 913.1 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 920.4 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 927.8 secs Computing kpt #: 139 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 935.1 secs Computing kpt #: 140 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 942.3 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 949.5 secs Computing kpt #: 142 total cpu time spent up to now is 953.3 secs Computing kpt #: 143 total cpu time spent up to now is 957.2 secs Computing kpt #: 144 total cpu time spent up to now is 963.3 secs Computing kpt #: 145 total cpu time spent up to now is 970.3 secs Computing kpt #: 146 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 977.3 secs Computing kpt #: 147 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 984.3 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 991.6 secs Computing kpt #: 149 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 998.8 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1005.8 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1012.8 secs Computing kpt #: 152 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1020.0 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1027.4 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1034.7 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1042.2 secs Computing kpt #: 156 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1049.4 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1056.6 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1063.9 secs Computing kpt #: 159 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1071.0 secs Computing kpt #: 160 total cpu time spent up to now is 1077.7 secs Computing kpt #: 161 total cpu time spent up to now is 1084.6 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1091.6 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1098.8 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1106.0 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1113.2 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1120.5 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1127.5 secs Computing kpt #: 168 total cpu time spent up to now is 1134.7 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1141.9 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1149.0 secs Computing kpt #: 171 total cpu time spent up to now is 1156.1 secs Computing kpt #: 172 total cpu time spent up to now is 1163.0 secs Computing kpt #: 173 total cpu time spent up to now is 1169.9 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1177.1 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1184.4 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1191.4 secs Computing kpt #: 177 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1198.6 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1205.7 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1213.0 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1220.4 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1227.6 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1235.0 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1242.5 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1249.7 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1256.9 secs Computing kpt #: 186 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1263.9 secs Computing kpt #: 187 total cpu time spent up to now is 1267.8 secs Computing kpt #: 188 total cpu time spent up to now is 1272.0 secs Computing kpt #: 189 total cpu time spent up to now is 1276.1 secs Computing kpt #: 190 total cpu time spent up to now is 1280.2 secs Computing kpt #: 191 total cpu time spent up to now is 1284.5 secs Computing kpt #: 192 total cpu time spent up to now is 1288.7 secs Computing kpt #: 193 total cpu time spent up to now is 1292.8 secs Computing kpt #: 194 total cpu time spent up to now is 1297.2 secs Computing kpt #: 195 total cpu time spent up to now is 1301.6 secs Computing kpt #: 196 total cpu time spent up to now is 1306.0 secs Computing kpt #: 197 total cpu time spent up to now is 1310.4 secs Computing kpt #: 198 total cpu time spent up to now is 1314.2 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1321.3 secs Computing kpt #: 200 total cpu time spent up to now is 1327.6 secs Computing kpt #: 201 total cpu time spent up to now is 1333.8 secs Computing kpt #: 202 total cpu time spent up to now is 1339.8 secs Computing kpt #: 203 total cpu time spent up to now is 1345.7 secs Computing kpt #: 204 total cpu time spent up to now is 1351.5 secs Computing kpt #: 205 total cpu time spent up to now is 1357.4 secs Computing kpt #: 206 total cpu time spent up to now is 1363.2 secs Computing kpt #: 207 total cpu time spent up to now is 1369.0 secs Computing kpt #: 208 total cpu time spent up to now is 1374.9 secs Computing kpt #: 209 total cpu time spent up to now is 1380.7 secs Computing kpt #: 210 total cpu time spent up to now is 1386.5 secs Computing kpt #: 211 total cpu time spent up to now is 1392.3 secs Computing kpt #: 212 total cpu time spent up to now is 1398.1 secs Computing kpt #: 213 total cpu time spent up to now is 1403.2 secs Computing kpt #: 214 total cpu time spent up to now is 1409.1 secs Computing kpt #: 215 total cpu time spent up to now is 1415.0 secs Computing kpt #: 216 total cpu time spent up to now is 1420.8 secs Computing kpt #: 217 total cpu time spent up to now is 1426.7 secs Computing kpt #: 218 total cpu time spent up to now is 1432.6 secs Computing kpt #: 219 total cpu time spent up to now is 1438.6 secs Computing kpt #: 220 total cpu time spent up to now is 1444.7 secs Computing kpt #: 221 total cpu time spent up to now is 1449.9 secs Computing kpt #: 222 total cpu time spent up to now is 1455.1 secs Computing kpt #: 223 total cpu time spent up to now is 1460.4 secs Computing kpt #: 224 total cpu time spent up to now is 1466.6 secs Computing kpt #: 225 total cpu time spent up to now is 1472.0 secs Computing kpt #: 226 total cpu time spent up to now is 1477.8 secs Computing kpt #: 227 total cpu time spent up to now is 1483.2 secs Computing kpt #: 228 total cpu time spent up to now is 1488.6 secs Computing kpt #: 229 total cpu time spent up to now is 1493.7 secs Computing kpt #: 230 total cpu time spent up to now is 1499.0 secs Computing kpt #: 231 total cpu time spent up to now is 1504.0 secs Computing kpt #: 232 total cpu time spent up to now is 1509.5 secs Computing kpt #: 233 total cpu time spent up to now is 1514.9 secs Computing kpt #: 234 total cpu time spent up to now is 1520.2 secs Computing kpt #: 235 total cpu time spent up to now is 1525.4 secs Computing kpt #: 236 total cpu time spent up to now is 1530.6 secs Computing kpt #: 237 total cpu time spent up to now is 1535.7 secs Computing kpt #: 238 total cpu time spent up to now is 1540.9 secs Computing kpt #: 239 total cpu time spent up to now is 1546.0 secs Computing kpt #: 240 total cpu time spent up to now is 1550.6 secs Computing kpt #: 241 total cpu time spent up to now is 1555.7 secs Computing kpt #: 242 total cpu time spent up to now is 1561.1 secs Computing kpt #: 243 total cpu time spent up to now is 1566.4 secs Computing kpt #: 244 total cpu time spent up to now is 1572.5 secs Computing kpt #: 245 total cpu time spent up to now is 1577.9 secs Computing kpt #: 246 total cpu time spent up to now is 1584.9 secs Computing kpt #: 247 total cpu time spent up to now is 1591.9 secs ethr = 2.08E-11, avg # of iterations = 98.1 total cpu time spent up to now is 1592.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3529 -14.3529 -14.0738 -14.0738 -13.5085 -13.5085 -13.5084 -13.5084 -13.4932 -13.4932 -13.4932 -13.4932 -5.8614 -5.8614 -5.6278 -5.6278 -3.5740 -3.5740 -3.5419 -3.5419 -3.5339 -3.5339 -3.5019 -3.5019 -2.9974 -2.9974 -1.6854 -1.6854 -1.4625 -1.4625 -1.1307 -1.1307 -1.1202 -1.1202 -1.1174 -1.1174 -1.0579 -1.0579 -1.0539 -1.0539 -0.7177 -0.7177 -0.6503 -0.6503 -0.6068 -0.6068 -0.5443 -0.5443 2.8026 2.8026 3.2461 3.2461 3.6099 3.6099 3.6961 3.6961 6.4309 6.4309 k = 0.0167 0.0096-0.0000 ( 7739 PWs) bands (ev): -14.3525 -14.3525 -14.0735 -14.0735 -13.5093 -13.5093 -13.5091 -13.5091 -13.4930 -13.4930 -13.4928 -13.4928 -5.8611 -5.8611 -5.6279 -5.6279 -3.5736 -3.5736 -3.5422 -3.5422 -3.5325 -3.5325 -3.5012 -3.5012 -2.9966 -2.9966 -1.6842 -1.6842 -1.4615 -1.4615 -1.1463 -1.1463 -1.1237 -1.1237 -1.1091 -1.1091 -1.0529 -1.0529 -1.0494 -1.0494 -0.7190 -0.7190 -0.6519 -0.6519 -0.6082 -0.6082 -0.5459 -0.5459 2.8035 2.8035 3.2480 3.2480 3.6097 3.6097 3.6966 3.6966 6.4296 6.4296 k = 0.0333 0.0192-0.0000 ( 7733 PWs) bands (ev): -14.3511 -14.3511 -14.0725 -14.0725 -13.5117 -13.5117 -13.5110 -13.5110 -13.4926 -13.4926 -13.4920 -13.4920 -5.8605 -5.8605 -5.6282 -5.6282 -3.5723 -3.5723 -3.5425 -3.5425 -3.5288 -3.5288 -3.4992 -3.4992 -2.9942 -2.9942 -1.6803 -1.6803 -1.4585 -1.4585 -1.1703 -1.1703 -1.1356 -1.1356 -1.1014 -1.1014 -1.0405 -1.0405 -1.0378 -1.0378 -0.7235 -0.7235 -0.6564 -0.6564 -0.6129 -0.6129 -0.5504 -0.5504 2.8061 2.8061 3.2535 3.2535 3.6094 3.6094 3.6980 3.6980 6.4251 6.4251 k = 0.0500 0.0289-0.0000 ( 7735 PWs) bands (ev): -14.3488 -14.3488 -14.0709 -14.0709 -13.5154 -13.5154 -13.5137 -13.5137 -13.4924 -13.4924 -13.4910 -13.4910 -5.8594 -5.8594 -5.6286 -5.6286 -3.5709 -3.5709 -3.5419 -3.5419 -3.5235 -3.5235 -3.4954 -3.4954 -2.9901 -2.9901 -1.6741 -1.6741 -1.4536 -1.4536 -1.1972 -1.1972 -1.1505 -1.1505 -1.0977 -1.0977 -1.0252 -1.0252 -1.0219 -1.0219 -0.7316 -0.7316 -0.6631 -0.6631 -0.6216 -0.6216 -0.5567 -0.5567 2.8105 2.8105 3.2625 3.2625 3.6088 3.6088 3.7003 3.7003 6.4170 6.4170 k = 0.0667 0.0385-0.0000 ( 7727 PWs) bands (ev): -14.3456 -14.3456 -14.0687 -14.0687 -13.5201 -13.5201 -13.5170 -13.5170 -13.4925 -13.4925 -13.4901 -13.4901 -5.8579 -5.8579 -5.6292 -5.6292 -3.5701 -3.5701 -3.5400 -3.5400 -3.5170 -3.5170 -3.4893 -3.4893 -2.9845 -2.9845 -1.6655 -1.6655 -1.4469 -1.4469 -1.2262 -1.2262 -1.1666 -1.1666 -1.0958 -1.0958 -1.0093 -1.0093 -1.0040 -1.0040 -0.7442 -0.7442 -0.6715 -0.6715 -0.6348 -0.6348 -0.5633 -0.5633 2.8165 2.8165 3.2747 3.2747 3.6080 3.6080 3.7032 3.7032 6.4058 6.4058 k = 0.0833 0.0481-0.0000 ( 7709 PWs) bands (ev): -14.3414 -14.3414 -14.0658 -14.0658 -13.5256 -13.5256 -13.5207 -13.5207 -13.4930 -13.4930 -13.4893 -13.4893 -5.8559 -5.8559 -5.6300 -5.6300 -3.5703 -3.5703 -3.5368 -3.5368 -3.5093 -3.5093 -3.4803 -3.4803 -2.9772 -2.9772 -1.6547 -1.6547 -1.4387 -1.4387 -1.2568 -1.2568 -1.1833 -1.1833 -1.0949 -1.0949 -0.9933 -0.9933 -0.9859 -0.9859 -0.7618 -0.7618 -0.6827 -0.6827 -0.6510 -0.6510 -0.5693 -0.5693 2.8242 2.8242 3.2897 3.2897 3.6069 3.6069 3.7065 3.7065 6.3923 6.3923 k = 0.1000 0.0577-0.0000 ( 7709 PWs) bands (ev): -14.3364 -14.3364 -14.0624 -14.0624 -13.5320 -13.5320 -13.5249 -13.5249 -13.4941 -13.4941 -13.4888 -13.4888 -5.8535 -5.8535 -5.6308 -5.6308 -3.5715 -3.5715 -3.5331 -3.5331 -3.4999 -3.4999 -3.4684 -3.4684 -2.9683 -2.9683 -1.6419 -1.6419 -1.4291 -1.4291 -1.2888 -1.2888 -1.2001 -1.2001 -1.0944 -1.0944 -0.9774 -0.9774 -0.9682 -0.9682 -0.7845 -0.7845 -0.7012 -0.7012 -0.6646 -0.6646 -0.5746 -0.5746 2.8335 2.8335 3.3069 3.3069 3.6055 3.6055 3.7100 3.7100 6.3771 6.3771 k = 0.1167 0.0674-0.0000 ( 7707 PWs) bands (ev): -14.3306 -14.3306 -14.0584 -14.0584 -13.5390 -13.5390 -13.5292 -13.5292 -13.4958 -13.4958 -13.4886 -13.4886 -5.8506 -5.8506 -5.6318 -5.6318 -3.5735 -3.5735 -3.5296 -3.5296 -3.4884 -3.4884 -3.4538 -3.4538 -2.9579 -2.9579 -1.6274 -1.6274 -1.4185 -1.4185 -1.3218 -1.3218 -1.2168 -1.2168 -1.0941 -1.0941 -0.9620 -0.9620 -0.9514 -0.9514 -0.8118 -0.8118 -0.7294 -0.7294 -0.6727 -0.6727 -0.5793 -0.5793 2.8443 2.8443 3.3260 3.3260 3.6038 3.6038 3.7132 3.7132 6.3605 6.3605 k = 0.1333 0.0770-0.0000 ( 7719 PWs) bands (ev): -14.3238 -14.3238 -14.0538 -14.0538 -13.5468 -13.5468 -13.5338 -13.5338 -13.4980 -13.4980 -13.4887 -13.4887 -5.8474 -5.8474 -5.6327 -5.6327 -3.5758 -3.5758 -3.5267 -3.5267 -3.4745 -3.4745 -3.4370 -3.4370 -2.9459 -2.9459 -1.6116 -1.6116 -1.4079 -1.4079 -1.3554 -1.3554 -1.2332 -1.2332 -1.0940 -1.0940 -0.9473 -0.9473 -0.9356 -0.9356 -0.8429 -0.8429 -0.7638 -0.7638 -0.6774 -0.6774 -0.5836 -0.5836 2.8566 2.8566 3.3462 3.3462 3.6019 3.6019 3.7160 3.7160 6.3430 6.3430 k = 0.1500 0.0866-0.0000 ( 7707 PWs) bands (ev): -14.3163 -14.3163 -14.0488 -14.0488 -13.5552 -13.5552 -13.5386 -13.5386 -13.5008 -13.5008 -13.4890 -13.4890 -5.8436 -5.8436 -5.6337 -5.6337 -3.5782 -3.5782 -3.5242 -3.5242 -3.4586 -3.4586 -3.4184 -3.4184 -2.9323 -2.9323 -1.5948 -1.5948 -1.4039 -1.4039 -1.3826 -1.3826 -1.2492 -1.2492 -1.0941 -1.0941 -0.9338 -0.9338 -0.9214 -0.9214 -0.8766 -0.8766 -0.8017 -0.8017 -0.6802 -0.6802 -0.5876 -0.5876 2.8701 2.8701 3.3671 3.3671 3.5996 3.5996 3.7180 3.7180 6.3249 6.3249 k = 0.1667 0.0962-0.0000 ( 7702 PWs) bands (ev): -14.3079 -14.3079 -14.0434 -14.0434 -13.5642 -13.5642 -13.5434 -13.5434 -13.5042 -13.5042 -13.4896 -13.4896 -5.8395 -5.8395 -5.6346 -5.6346 -3.5805 -3.5805 -3.5220 -3.5220 -3.4408 -3.4408 -3.3983 -3.3983 -2.9172 -2.9172 -1.5776 -1.5776 -1.4315 -1.4315 -1.3790 -1.3790 -1.2648 -1.2648 -1.0942 -1.0942 -0.9251 -0.9251 -0.9179 -0.9179 -0.9020 -0.9020 -0.8396 -0.8396 -0.6817 -0.6817 -0.5913 -0.5913 2.8848 2.8848 3.3880 3.3880 3.5969 3.5969 3.7189 3.7189 6.3067 6.3067 k = 0.1833 0.1058-0.0000 ( 7704 PWs) bands (ev): -14.2987 -14.2987 -14.0375 -14.0375 -13.5738 -13.5738 -13.5484 -13.5484 -13.5081 -13.5081 -13.4905 -13.4905 -5.8350 -5.8350 -5.6354 -5.6354 -3.5825 -3.5825 -3.5197 -3.5197 -3.4217 -3.4217 -3.3771 -3.3771 -2.9007 -2.9007 -1.5613 -1.5613 -1.4661 -1.4661 -1.3684 -1.3684 -1.2796 -1.2796 -1.0945 -1.0945 -0.9559 -0.9559 -0.9243 -0.9243 -0.8949 -0.8949 -0.8659 -0.8659 -0.6819 -0.6819 -0.5946 -0.5946 2.9007 2.9007 3.4085 3.4085 3.5939 3.5939 3.7185 3.7185 6.2885 6.2885 k = 0.2000 0.1155-0.0000 ( 7688 PWs) bands (ev): -14.2888 -14.2888 -14.0313 -14.0313 -13.5839 -13.5839 -13.5533 -13.5533 -13.5126 -13.5126 -13.4915 -13.4915 -5.8301 -5.8301 -5.6362 -5.6362 -3.5841 -3.5841 -3.5172 -3.5172 -3.4016 -3.4016 -3.3551 -3.3551 -2.8826 -2.8826 -1.5507 -1.5507 -1.4966 -1.4966 -1.3583 -1.3583 -1.2934 -1.2934 -1.0950 -1.0950 -0.9958 -0.9958 -0.9539 -0.9539 -0.8855 -0.8855 -0.8665 -0.8665 -0.6809 -0.6809 -0.5974 -0.5974 2.9175 2.9175 3.4280 3.4280 3.5905 3.5905 3.7165 3.7165 6.2706 6.2706 k = 0.2167 0.1251-0.0000 ( 7668 PWs) bands (ev): -14.2782 -14.2782 -14.0248 -14.0248 -13.5944 -13.5944 -13.5583 -13.5583 -13.5176 -13.5176 -13.4928 -13.4928 -5.8249 -5.8249 -5.6369 -5.6369 -3.5852 -3.5852 -3.5145 -3.5145 -3.3808 -3.3808 -3.3328 -3.3328 -2.8631 -2.8631 -1.5638 -1.5638 -1.5047 -1.5047 -1.3502 -1.3502 -1.3056 -1.3056 -1.0959 -1.0959 -1.0367 -1.0367 -0.9957 -0.9957 -0.8751 -0.8751 -0.8570 -0.8570 -0.6784 -0.6784 -0.5996 -0.5996 2.9351 2.9351 3.4462 3.4462 3.5867 3.5867 3.7129 3.7129 6.2534 6.2534 k = 0.2333 0.1347-0.0000 ( 7672 PWs) bands (ev): -14.2669 -14.2669 -14.0182 -14.0182 -13.6052 -13.6052 -13.5633 -13.5633 -13.5232 -13.5232 -13.4942 -13.4942 -5.8194 -5.8194 -5.6375 -5.6375 -3.5856 -3.5856 -3.5113 -3.5113 -3.3596 -3.3596 -3.3103 -3.3103 -2.8422 -2.8422 -1.5976 -1.5976 -1.4936 -1.4936 -1.3464 -1.3464 -1.3143 -1.3143 -1.0981 -1.0981 -1.0777 -1.0777 -1.0389 -1.0389 -0.8647 -0.8647 -0.8461 -0.8461 -0.6746 -0.6746 -0.6010 -0.6010 2.9534 2.9534 3.4626 3.4626 3.5825 3.5825 3.7075 3.7075 6.2368 6.2368 k = 0.2500 0.1443-0.0000 ( 7672 PWs) bands (ev): -14.2550 -14.2550 -14.0115 -14.0115 -13.6162 -13.6162 -13.5682 -13.5682 -13.5292 -13.5292 -13.4957 -13.4957 -5.8136 -5.8136 -5.6379 -5.6379 -3.5854 -3.5854 -3.5076 -3.5076 -3.3384 -3.3384 -3.2881 -3.2881 -2.8200 -2.8200 -1.6365 -1.6365 -1.4793 -1.4793 -1.3494 -1.3494 -1.3176 -1.3176 -1.1191 -1.1191 -1.1061 -1.1061 -1.0756 -1.0756 -0.8549 -0.8549 -0.8352 -0.8352 -0.6693 -0.6693 -0.6014 -0.6014 2.9723 2.9723 3.4771 3.4771 3.5779 3.5779 3.7004 3.7004 6.2210 6.2210 k = 0.2667 0.1540-0.0000 ( 7668 PWs) bands (ev): -14.2425 -14.2425 -14.0048 -14.0048 -13.6274 -13.6274 -13.5730 -13.5730 -13.5356 -13.5356 -13.4972 -13.4972 -5.8077 -5.8077 -5.6382 -5.6382 -3.5845 -3.5845 -3.5034 -3.5034 -3.3175 -3.3175 -3.2665 -3.2665 -2.7964 -2.7964 -1.6770 -1.6770 -1.4657 -1.4657 -1.3574 -1.3574 -1.3176 -1.3176 -1.1584 -1.1584 -1.1370 -1.1370 -1.0888 -1.0888 -0.8457 -0.8457 -0.8247 -0.8247 -0.6625 -0.6625 -0.6006 -0.6006 2.9915 2.9915 3.4894 3.4894 3.5729 3.5729 3.6917 3.6917 6.2059 6.2059 k = 0.2833 0.1636-0.0000 ( 7668 PWs) bands (ev): -14.2295 -14.2295 -13.9983 -13.9983 -13.6385 -13.6385 -13.5778 -13.5778 -13.5423 -13.5423 -13.4989 -13.4989 -5.8016 -5.8016 -5.6384 -5.6384 -3.5829 -3.5829 -3.4986 -3.4986 -3.2973 -3.2973 -3.2458 -3.2458 -2.7717 -2.7717 -1.7183 -1.7183 -1.4539 -1.4539 -1.3669 -1.3669 -1.3184 -1.3184 -1.1959 -1.1959 -1.1757 -1.1757 -1.0916 -1.0916 -0.8371 -0.8371 -0.8148 -0.8148 -0.6546 -0.6546 -0.5986 -0.5986 3.0109 3.0109 3.4996 3.4996 3.5675 3.5675 3.6814 3.6814 6.1917 6.1917 k = 0.3000 0.1732-0.0000 ( 7660 PWs) bands (ev): -14.2160 -14.2160 -13.9922 -13.9922 -13.6495 -13.6495 -13.5825 -13.5825 -13.5493 -13.5493 -13.5005 -13.5005 -5.7955 -5.7955 -5.6385 -5.6385 -3.5806 -3.5806 -3.4932 -3.4932 -3.2779 -3.2779 -3.2263 -3.2263 -2.7457 -2.7457 -1.7600 -1.7600 -1.4449 -1.4449 -1.3763 -1.3763 -1.3223 -1.3223 -1.2304 -1.2304 -1.2125 -1.2125 -1.0927 -1.0927 -0.8292 -0.8292 -0.8055 -0.8055 -0.6456 -0.6456 -0.5951 -0.5951 3.0304 3.0304 3.5076 3.5076 3.5617 3.5617 3.6698 3.6698 6.1780 6.1780 k = 0.3167 0.1828-0.0000 ( 7656 PWs) bands (ev): -14.2021 -14.2021 -13.9866 -13.9866 -13.6601 -13.6601 -13.5871 -13.5871 -13.5565 -13.5565 -13.5021 -13.5021 -5.7895 -5.7895 -5.6385 -5.6385 -3.5776 -3.5776 -3.4872 -3.4872 -3.2597 -3.2597 -3.2083 -3.2083 -2.7187 -2.7187 -1.8018 -1.8018 -1.4393 -1.4393 -1.3851 -1.3851 -1.3310 -1.3310 -1.2606 -1.2606 -1.2444 -1.2444 -1.0934 -1.0934 -0.8219 -0.8219 -0.7969 -0.7969 -0.6361 -0.6361 -0.5900 -0.5900 3.0497 3.0497 3.5136 3.5136 3.5556 3.5556 3.6571 3.6571 6.1650 6.1650 k = 0.3333 0.1925-0.0000 ( 7660 PWs) bands (ev): -14.1880 -14.1880 -13.9817 -13.9817 -13.6701 -13.6701 -13.5918 -13.5918 -13.5636 -13.5636 -13.5037 -13.5037 -5.7835 -5.7835 -5.6385 -5.6385 -3.5741 -3.5741 -3.4807 -3.4807 -3.2429 -3.2429 -3.1920 -3.1920 -2.6907 -2.6907 -1.8436 -1.8436 -1.4380 -1.4380 -1.3934 -1.3934 -1.3453 -1.3453 -1.2870 -1.2870 -1.2687 -1.2687 -1.0939 -1.0939 -0.8152 -0.8152 -0.7890 -0.7890 -0.6263 -0.6263 -0.5834 -0.5834 3.0687 3.0687 3.5177 3.5177 3.5492 3.5492 3.6437 3.6437 6.1525 6.1525 k = 0.3500 0.2021-0.0000 ( 7650 PWs) bands (ev): -14.1736 -14.1736 -13.9777 -13.9777 -13.6793 -13.6793 -13.5965 -13.5965 -13.5706 -13.5706 -13.5053 -13.5053 -5.7777 -5.7777 -5.6384 -5.6384 -3.5701 -3.5701 -3.4739 -3.4739 -3.2277 -3.2277 -3.1776 -3.1776 -2.6619 -2.6619 -1.8851 -1.8851 -1.4412 -1.4412 -1.4019 -1.4019 -1.3631 -1.3631 -1.3099 -1.3099 -1.2849 -1.2849 -1.0943 -1.0943 -0.8091 -0.8091 -0.7817 -0.7817 -0.6168 -0.6168 -0.5753 -0.5753 3.0872 3.0872 3.5201 3.5201 3.5428 3.5428 3.6298 3.6298 6.1407 6.1407 k = 0.3667 0.2117-0.0000 ( 7656 PWs) bands (ev): -14.1592 -14.1592 -13.9748 -13.9748 -13.6876 -13.6876 -13.6014 -13.6014 -13.5770 -13.5770 -13.5067 -13.5067 -5.7723 -5.7723 -5.6382 -5.6382 -3.5657 -3.5657 -3.4667 -3.4667 -3.2141 -3.2141 -3.1653 -3.1653 -2.6324 -2.6324 -1.9261 -1.9261 -1.4487 -1.4487 -1.4113 -1.4113 -1.3808 -1.3808 -1.3281 -1.3281 -1.2962 -1.2962 -1.0946 -1.0946 -0.8036 -0.8036 -0.7752 -0.7752 -0.6077 -0.6077 -0.5660 -0.5660 3.1048 3.1048 3.5212 3.5212 3.5363 3.5363 3.6158 3.6158 6.1296 6.1296 k = 0.3833 0.2213-0.0000 ( 7664 PWs) bands (ev): -14.1449 -14.1449 -13.9733 -13.9733 -13.6946 -13.6946 -13.6066 -13.6066 -13.5828 -13.5828 -13.5080 -13.5080 -5.7672 -5.7672 -5.6381 -5.6381 -3.5612 -3.5612 -3.4595 -3.4595 -3.2024 -3.2024 -3.1549 -3.1549 -2.6026 -2.6026 -1.9662 -1.9662 -1.4600 -1.4600 -1.4209 -1.4209 -1.3967 -1.3967 -1.3413 -1.3413 -1.3052 -1.3052 -1.0949 -1.0949 -0.7987 -0.7987 -0.7694 -0.7694 -0.5993 -0.5993 -0.5561 -0.5561 3.1215 3.1215 3.5209 3.5209 3.5303 3.5303 3.6020 3.6020 6.1194 6.1194 k = 0.4000 0.2309-0.0000 ( 7648 PWs) bands (ev): -14.1308 -14.1308 -13.9731 -13.9731 -13.7003 -13.7003 -13.6122 -13.6122 -13.5876 -13.5876 -13.5092 -13.5092 -5.7626 -5.7626 -5.6379 -5.6379 -3.5567 -3.5567 -3.4525 -3.4525 -3.1925 -3.1925 -3.1466 -3.1466 -2.5727 -2.5727 -2.0051 -2.0051 -1.4734 -1.4734 -1.4294 -1.4294 -1.4107 -1.4107 -1.3505 -1.3505 -1.3129 -1.3129 -1.0952 -1.0952 -0.7945 -0.7945 -0.7643 -0.7643 -0.5916 -0.5916 -0.5462 -0.5462 3.1368 3.1368 3.5187 3.5187 3.5259 3.5259 3.5888 3.5888 6.1104 6.1104 k = 0.4167 0.2406-0.0000 ( 7660 PWs) bands (ev): -14.1173 -14.1173 -13.9744 -13.9744 -13.7047 -13.7047 -13.6178 -13.6178 -13.5915 -13.5915 -13.5102 -13.5102 -5.7585 -5.7585 -5.6377 -5.6377 -3.5524 -3.5524 -3.4458 -3.4458 -3.1843 -3.1843 -3.1401 -3.1401 -2.5433 -2.5433 -2.0422 -2.0422 -1.4870 -1.4870 -1.4367 -1.4367 -1.4225 -1.4225 -1.3574 -1.3574 -1.3195 -1.3195 -1.0955 -1.0955 -0.7908 -0.7908 -0.7600 -0.7600 -0.5847 -0.5847 -0.5368 -0.5368 3.1506 3.1506 3.5143 3.5143 3.5239 3.5239 3.5764 3.5764 6.1025 6.1025 k = 0.4333 0.2502-0.0000 ( 7650 PWs) bands (ev): -14.1046 -14.1046 -13.9769 -13.9769 -13.7077 -13.7077 -13.6233 -13.6233 -13.5946 -13.5946 -13.5111 -13.5111 -5.7550 -5.7550 -5.6376 -5.6376 -3.5485 -3.5485 -3.4398 -3.4398 -3.1778 -3.1778 -3.1352 -3.1352 -2.5152 -2.5152 -2.0767 -2.0767 -1.4992 -1.4992 -1.4427 -1.4427 -1.4317 -1.4317 -1.3629 -1.3629 -1.3249 -1.3249 -1.0957 -1.0957 -0.7879 -0.7879 -0.7565 -0.7565 -0.5788 -0.5788 -0.5284 -0.5284 3.1624 3.1624 3.5094 3.5094 3.5232 3.5232 3.5653 3.5653 6.0959 6.0959 k = 0.4500 0.2598-0.0000 ( 7660 PWs) bands (ev): -14.0933 -14.0933 -13.9803 -13.9803 -13.7096 -13.7096 -13.6282 -13.6282 -13.5968 -13.5968 -13.5118 -13.5118 -5.7522 -5.7522 -5.6375 -5.6375 -3.5453 -3.5453 -3.4348 -3.4348 -3.1729 -3.1729 -3.1318 -3.1318 -2.4895 -2.4895 -2.1073 -2.1073 -1.5091 -1.5091 -1.4477 -1.4477 -1.4384 -1.4384 -1.3675 -1.3675 -1.3292 -1.3292 -1.0958 -1.0958 -0.7855 -0.7855 -0.7537 -0.7537 -0.5740 -0.5740 -0.5215 -0.5215 3.1721 3.1721 3.5049 3.5049 3.5232 3.5232 3.5556 3.5556 6.0908 6.0908 k = 0.4667 0.2694-0.0000 ( 7660 PWs) bands (ev): -14.0841 -14.0841 -13.9838 -13.9838 -13.7105 -13.7105 -13.6321 -13.6321 -13.5983 -13.5983 -13.5123 -13.5123 -5.7502 -5.7502 -5.6374 -5.6374 -3.5428 -3.5428 -3.4310 -3.4310 -3.1696 -3.1696 -3.1296 -3.1296 -2.4682 -2.4682 -2.1322 -2.1322 -1.5163 -1.5163 -1.4514 -1.4514 -1.4429 -1.4429 -1.3711 -1.3711 -1.3323 -1.3323 -1.0959 -1.0959 -0.7839 -0.7839 -0.7517 -0.7517 -0.5704 -0.5704 -0.5163 -0.5163 3.1793 3.1793 3.5015 3.5015 3.5240 3.5240 3.5476 3.5476 6.0870 6.0870 k = 0.4833 0.2791-0.0000 ( 7668 PWs) bands (ev): -14.0780 -14.0780 -13.9866 -13.9866 -13.7110 -13.7110 -13.6346 -13.6346 -13.5992 -13.5992 -13.5126 -13.5126 -5.7490 -5.7490 -5.6374 -5.6374 -3.5413 -3.5413 -3.4286 -3.4286 -3.1676 -3.1676 -3.1284 -3.1284 -2.4536 -2.4536 -2.1489 -2.1489 -1.5207 -1.5207 -1.4537 -1.4537 -1.4455 -1.4455 -1.3733 -1.3733 -1.3341 -1.3341 -1.0960 -1.0960 -0.7829 -0.7829 -0.7505 -0.7505 -0.5682 -0.5682 -0.5131 -0.5131 3.1837 3.1837 3.4993 3.4993 3.5252 3.5252 3.5419 3.5419 6.0848 6.0848 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0758 -14.0758 -13.9877 -13.9877 -13.7111 -13.7111 -13.6355 -13.6355 -13.5995 -13.5995 -13.5127 -13.5127 -5.7486 -5.7486 -5.6374 -5.6374 -3.5407 -3.5407 -3.4278 -3.4278 -3.1669 -3.1669 -3.1280 -3.1280 -2.4484 -2.4484 -2.1548 -2.1548 -1.5222 -1.5222 -1.4544 -1.4544 -1.4463 -1.4463 -1.3741 -1.3741 -1.3347 -1.3347 -1.0960 -1.0960 -0.7825 -0.7825 -0.7502 -0.7502 -0.5675 -0.5675 -0.5120 -0.5120 3.1852 3.1852 3.4986 3.4986 3.5260 3.5260 3.5397 3.5397 6.0840 6.0840 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0758 -14.0758 -13.9877 -13.9877 -13.7111 -13.7111 -13.6355 -13.6355 -13.5995 -13.5995 -13.5127 -13.5127 -5.7486 -5.7486 -5.6374 -5.6374 -3.5407 -3.5407 -3.4278 -3.4278 -3.1669 -3.1669 -3.1280 -3.1280 -2.4484 -2.4484 -2.1548 -2.1548 -1.5222 -1.5222 -1.4544 -1.4544 -1.4463 -1.4463 -1.3741 -1.3741 -1.3347 -1.3347 -1.0960 -1.0960 -0.7825 -0.7825 -0.7502 -0.7502 -0.5675 -0.5675 -0.5120 -0.5120 3.1852 3.1852 3.4986 3.4986 3.5260 3.5260 3.5397 3.5397 6.0840 6.0840 k = 0.4907 0.3047-0.0000 ( 7668 PWs) bands (ev): -14.0755 -14.0755 -13.9876 -13.9876 -13.7110 -13.7110 -13.6354 -13.6354 -13.5999 -13.5999 -13.5129 -13.5129 -5.7482 -5.7482 -5.6373 -5.6373 -3.5403 -3.5403 -3.4276 -3.4276 -3.1677 -3.1677 -3.1287 -3.1287 -2.4477 -2.4477 -2.1546 -2.1546 -1.5220 -1.5220 -1.4549 -1.4549 -1.4489 -1.4489 -1.3745 -1.3745 -1.3348 -1.3348 -1.0936 -1.0936 -0.7831 -0.7831 -0.7497 -0.7497 -0.5665 -0.5665 -0.5114 -0.5114 3.1858 3.1858 3.4981 3.4981 3.5248 3.5248 3.5389 3.5389 6.0835 6.0835 k = 0.4815 0.3208-0.0000 ( 7666 PWs) bands (ev): -14.0746 -14.0746 -13.9872 -13.9872 -13.7109 -13.7109 -13.6352 -13.6352 -13.6009 -13.6009 -13.5137 -13.5137 -5.7469 -5.7469 -5.6373 -5.6373 -3.5388 -3.5388 -3.4270 -3.4270 -3.1700 -3.1700 -3.1310 -3.1310 -2.4456 -2.4456 -2.1540 -2.1540 -1.5214 -1.5214 -1.4596 -1.4596 -1.4533 -1.4533 -1.3754 -1.3754 -1.3353 -1.3353 -1.0867 -1.0867 -0.7848 -0.7848 -0.7485 -0.7485 -0.5637 -0.5637 -0.5096 -0.5096 3.1879 3.1879 3.4967 3.4967 3.5215 3.5215 3.5365 3.5365 6.0821 6.0821 k = 0.4722 0.3368-0.0000 ( 7672 PWs) bands (ev): -14.0732 -14.0732 -13.9867 -13.9867 -13.7106 -13.7106 -13.6349 -13.6349 -13.6024 -13.6024 -13.5151 -13.5151 -5.7447 -5.7447 -5.6373 -5.6373 -3.5364 -3.5364 -3.4260 -3.4260 -3.1737 -3.1737 -3.1347 -3.1347 -2.4421 -2.4421 -2.1530 -2.1530 -1.5208 -1.5208 -1.4723 -1.4723 -1.4548 -1.4548 -1.3767 -1.3767 -1.3360 -1.3360 -1.0761 -1.0761 -0.7873 -0.7873 -0.7467 -0.7467 -0.5592 -0.5592 -0.5066 -0.5066 3.1912 3.1912 3.4942 3.4942 3.5162 3.5162 3.5324 3.5324 6.0804 6.0804 k = 0.4630 0.3528-0.0000 ( 7672 PWs) bands (ev): -14.0713 -14.0713 -13.9860 -13.9860 -13.7103 -13.7103 -13.6346 -13.6346 -13.6045 -13.6045 -13.5169 -13.5169 -5.7418 -5.7418 -5.6372 -5.6372 -3.5330 -3.5330 -3.4245 -3.4245 -3.1790 -3.1790 -3.1398 -3.1398 -2.4373 -2.4373 -2.1517 -2.1517 -1.5213 -1.5213 -1.4881 -1.4881 -1.4560 -1.4560 -1.3781 -1.3781 -1.3371 -1.3371 -1.0626 -1.0626 -0.7905 -0.7905 -0.7445 -0.7445 -0.5530 -0.5530 -0.5025 -0.5025 3.1959 3.1959 3.4908 3.4908 3.5092 3.5092 3.5267 3.5267 6.0789 6.0789 k = 0.4537 0.3689-0.0000 ( 7668 PWs) bands (ev): -14.0688 -14.0688 -13.9852 -13.9852 -13.7099 -13.7099 -13.6342 -13.6342 -13.6070 -13.6070 -13.5192 -13.5192 -5.7382 -5.7382 -5.6372 -5.6372 -3.5285 -3.5285 -3.4226 -3.4226 -3.1856 -3.1856 -3.1462 -3.1462 -2.4310 -2.4310 -2.1501 -2.1501 -1.5280 -1.5280 -1.5007 -1.5007 -1.4572 -1.4572 -1.3797 -1.3797 -1.3385 -1.3385 -1.0473 -1.0473 -0.7943 -0.7943 -0.7422 -0.7422 -0.5453 -0.5453 -0.4975 -0.4975 3.2018 3.2018 3.4863 3.4863 3.5009 3.5009 3.5195 3.5195 6.0780 6.0780 k = 0.4444 0.3849-0.0000 ( 7664 PWs) bands (ev): -14.0658 -14.0658 -13.9843 -13.9843 -13.7096 -13.7096 -13.6339 -13.6339 -13.6096 -13.6096 -13.5221 -13.5221 -5.7338 -5.7338 -5.6373 -5.6373 -3.5230 -3.5230 -3.4200 -3.4200 -3.1937 -3.1937 -3.1539 -3.1539 -2.4234 -2.4234 -2.1485 -2.1485 -1.5464 -1.5464 -1.5034 -1.5034 -1.4586 -1.4586 -1.3815 -1.3815 -1.3403 -1.3403 -1.0309 -1.0309 -0.7985 -0.7985 -0.7397 -0.7397 -0.5365 -0.5365 -0.4918 -0.4918 3.2089 3.2089 3.4806 3.4806 3.4917 3.4917 3.5110 3.5110 6.0778 6.0778 k = 0.4352 0.4009-0.0000 ( 7662 PWs) bands (ev): -14.0622 -14.0622 -13.9834 -13.9834 -13.7094 -13.7094 -13.6338 -13.6338 -13.6120 -13.6120 -13.5254 -13.5254 -5.7289 -5.7289 -5.6376 -5.6376 -3.5164 -3.5164 -3.4168 -3.4168 -3.2031 -3.2031 -3.1627 -3.1627 -2.4145 -2.4145 -2.1470 -2.1470 -1.5707 -1.5707 -1.5014 -1.5014 -1.4599 -1.4599 -1.3835 -1.3835 -1.3425 -1.3425 -1.0140 -1.0140 -0.8031 -0.8031 -0.7372 -0.7372 -0.5267 -0.5267 -0.4854 -0.4854 3.2171 3.2171 3.4735 3.4735 3.4824 3.4824 3.5013 3.5013 6.0785 6.0785 k = 0.4259 0.4170-0.0000 ( 7668 PWs) bands (ev): -14.0582 -14.0582 -13.9825 -13.9825 -13.7094 -13.7094 -13.6339 -13.6339 -13.6141 -13.6141 -13.5291 -13.5291 -5.7235 -5.7235 -5.6380 -5.6380 -3.5086 -3.5086 -3.4129 -3.4129 -3.2138 -3.2138 -3.1724 -3.1724 -2.4042 -2.4042 -2.1457 -2.1457 -1.5970 -1.5970 -1.4978 -1.4978 -1.4611 -1.4611 -1.3858 -1.3858 -1.3451 -1.3451 -0.9971 -0.9971 -0.8080 -0.8080 -0.7348 -0.7348 -0.5163 -0.5163 -0.4787 -0.4787 3.2264 3.2264 3.4647 3.4647 3.4733 3.4733 3.4907 3.4907 6.0801 6.0801 k = 0.4167 0.4330-0.0000 ( 7666 PWs) bands (ev): -14.0537 -14.0537 -13.9817 -13.9817 -13.7097 -13.7097 -13.6344 -13.6344 -13.6156 -13.6156 -13.5332 -13.5332 -5.7176 -5.7176 -5.6387 -5.6387 -3.4997 -3.4997 -3.4083 -3.4083 -3.2256 -3.2256 -3.1831 -3.1831 -2.3925 -2.3925 -2.1450 -2.1450 -1.6239 -1.6239 -1.4933 -1.4933 -1.4622 -1.4622 -1.3884 -1.3884 -1.3481 -1.3481 -0.9806 -0.9806 -0.8133 -0.8133 -0.7325 -0.7325 -0.5056 -0.5056 -0.4718 -0.4718 3.2367 3.2367 3.4547 3.4547 3.4645 3.4645 3.4796 3.4796 6.0825 6.0825 k = 0.4074 0.4491-0.0000 ( 7678 PWs) bands (ev): -14.0488 -14.0488 -13.9811 -13.9811 -13.7103 -13.7103 -13.6351 -13.6351 -13.6164 -13.6164 -13.5377 -13.5377 -5.7114 -5.7114 -5.6396 -5.6396 -3.4897 -3.4897 -3.4029 -3.4029 -3.2384 -3.2384 -3.1945 -3.1945 -2.3796 -2.3796 -2.1452 -2.1452 -1.6505 -1.6505 -1.4883 -1.4883 -1.4629 -1.4629 -1.3913 -1.3913 -1.3515 -1.3515 -0.9647 -0.9647 -0.8187 -0.8187 -0.7304 -0.7304 -0.4947 -0.4947 -0.4649 -0.4649 3.2480 3.2480 3.4443 3.4443 3.4554 3.4554 3.4682 3.4682 6.0859 6.0859 k = 0.3981 0.4651-0.0000 ( 7672 PWs) bands (ev): -14.0436 -14.0436 -13.9809 -13.9809 -13.7114 -13.7114 -13.6358 -13.6358 -13.6166 -13.6166 -13.5423 -13.5423 -5.7051 -5.7051 -5.6409 -5.6409 -3.4786 -3.4786 -3.3966 -3.3966 -3.2522 -3.2522 -3.2065 -3.2065 -2.3653 -2.3653 -2.1467 -2.1467 -1.6760 -1.6760 -1.4830 -1.4830 -1.4632 -1.4632 -1.3945 -1.3945 -1.3553 -1.3553 -0.9495 -0.9495 -0.8245 -0.8245 -0.7284 -0.7284 -0.4841 -0.4841 -0.4583 -0.4583 3.2600 3.2600 3.4343 3.4343 3.4458 3.4458 3.4569 3.4569 6.0900 6.0900 k = 0.3889 0.4811-0.0000 ( 7664 PWs) bands (ev): -14.0379 -14.0379 -13.9811 -13.9811 -13.7129 -13.7129 -13.6361 -13.6361 -13.6166 -13.6166 -13.5469 -13.5469 -5.6986 -5.6986 -5.6426 -5.6426 -3.4663 -3.4663 -3.3896 -3.3896 -3.2666 -3.2666 -3.2189 -3.2189 -2.3498 -2.3498 -2.1501 -2.1501 -1.6996 -1.6996 -1.4775 -1.4775 -1.4630 -1.4630 -1.3979 -1.3979 -1.3596 -1.3596 -0.9352 -0.9352 -0.8305 -0.8305 -0.7265 -0.7265 -0.4741 -0.4741 -0.4523 -0.4523 3.2727 3.2727 3.4250 3.4250 3.4356 3.4356 3.4460 3.4460 6.0948 6.0948 k = 0.3796 0.4972-0.0000 ( 7662 PWs) bands (ev): -14.0320 -14.0320 -13.9820 -13.9820 -13.7147 -13.7147 -13.6359 -13.6359 -13.6165 -13.6165 -13.5514 -13.5514 -5.6921 -5.6921 -5.6448 -5.6448 -3.4531 -3.4531 -3.3819 -3.3819 -3.2815 -3.2815 -3.2316 -3.2316 -2.3330 -2.3330 -2.1557 -2.1557 -1.7207 -1.7207 -1.4723 -1.4723 -1.4621 -1.4621 -1.4015 -1.4015 -1.3642 -1.3642 -0.9219 -0.9219 -0.8367 -0.8367 -0.7249 -0.7249 -0.4648 -0.4648 -0.4469 -0.4469 3.2860 3.2860 3.4165 3.4165 3.4250 3.4250 3.4358 3.4358 6.1002 6.1002 k = 0.3704 0.5132-0.0000 ( 7670 PWs) bands (ev): -14.0258 -14.0258 -13.9836 -13.9836 -13.7167 -13.7167 -13.6350 -13.6350 -13.6167 -13.6167 -13.5556 -13.5556 -5.6857 -5.6857 -5.6474 -5.6474 -3.4389 -3.4389 -3.3739 -3.3739 -3.2966 -3.2966 -3.2441 -3.2441 -2.3150 -2.3150 -2.1642 -2.1642 -1.7387 -1.7387 -1.4678 -1.4678 -1.4603 -1.4603 -1.4051 -1.4051 -1.3689 -1.3689 -0.9097 -0.9097 -0.8432 -0.8432 -0.7236 -0.7236 -0.4565 -0.4565 -0.4425 -0.4425 3.2999 3.2999 3.4085 3.4085 3.4148 3.4148 3.4265 3.4265 6.1057 6.1057 k = 0.3611 0.5292-0.0000 ( 7676 PWs) bands (ev): -14.0194 -14.0194 -13.9860 -13.9860 -13.7187 -13.7187 -13.6334 -13.6334 -13.6175 -13.6175 -13.5591 -13.5591 -5.6795 -5.6795 -5.6505 -5.6505 -3.4242 -3.4242 -3.3662 -3.3662 -3.3113 -3.3113 -3.2561 -3.2561 -2.2958 -2.2958 -2.1758 -2.1758 -1.7529 -1.7529 -1.4647 -1.4647 -1.4574 -1.4574 -1.4084 -1.4084 -1.3736 -1.3736 -0.8986 -0.8986 -0.8499 -0.8499 -0.7225 -0.7225 -0.4494 -0.4494 -0.4391 -0.4391 3.3141 3.3141 3.3984 3.3984 3.4076 3.4076 3.4184 3.4184 6.1112 6.1112 k = 0.3519 0.5453-0.0000 ( 7672 PWs) bands (ev): -14.0130 -14.0130 -13.9895 -13.9895 -13.7203 -13.7203 -13.6311 -13.6311 -13.6190 -13.6190 -13.5618 -13.5618 -5.6736 -5.6736 -5.6541 -5.6541 -3.4095 -3.4095 -3.3601 -3.3601 -3.3244 -3.3244 -3.2667 -3.2667 -2.2754 -2.2754 -2.1909 -2.1909 -1.7630 -1.7630 -1.4625 -1.4625 -1.4545 -1.4545 -1.4111 -1.4111 -1.3777 -1.3777 -0.8886 -0.8886 -0.8567 -0.8567 -0.7217 -0.7217 -0.4438 -0.4438 -0.4370 -0.4370 3.3286 3.3286 3.3860 3.3860 3.4039 3.4039 3.4118 3.4118 6.1158 6.1158 k = 0.3426 0.5613-0.0000 ( 7658 PWs) bands (ev): -14.0064 -14.0064 -13.9941 -13.9941 -13.7214 -13.7214 -13.6282 -13.6282 -13.6214 -13.6214 -13.5634 -13.5634 -5.6680 -5.6680 -5.6582 -5.6582 -3.3964 -3.3964 -3.3584 -3.3584 -3.3331 -3.3331 -3.2745 -3.2745 -2.2538 -2.2538 -2.2094 -2.2094 -1.7689 -1.7689 -1.4610 -1.4610 -1.4525 -1.4525 -1.4127 -1.4127 -1.3807 -1.3807 -0.8798 -0.8798 -0.8636 -0.8636 -0.7211 -0.7211 -0.4396 -0.4396 -0.4363 -0.4363 3.3433 3.3433 3.3724 3.3724 3.4027 3.4027 3.4069 3.4069 6.1189 6.1189 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0000 -14.0000 -14.0000 -14.0000 -13.7218 -13.7218 -13.6248 -13.6248 -13.6247 -13.6247 -13.5640 -13.5640 -5.6629 -5.6629 -5.6629 -5.6629 -3.3902 -3.3902 -3.3597 -3.3597 -3.3355 -3.3355 -3.2775 -3.2775 -2.2315 -2.2315 -2.2308 -2.2308 -1.7709 -1.7709 -1.4604 -1.4604 -1.4520 -1.4520 -1.4133 -1.4133 -1.3818 -1.3818 -0.8741 -0.8741 -0.8687 -0.8687 -0.7210 -0.7210 -0.4374 -0.4374 -0.4369 -0.4369 3.3578 3.3578 3.3583 3.3583 3.4038 3.4038 3.4039 3.4039 6.1199 6.1199 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0000 -14.0000 -14.0000 -14.0000 -13.7218 -13.7218 -13.6248 -13.6248 -13.6247 -13.6247 -13.5640 -13.5640 -5.6629 -5.6629 -5.6629 -5.6629 -3.3902 -3.3902 -3.3597 -3.3597 -3.3355 -3.3355 -3.2775 -3.2775 -2.2315 -2.2315 -2.2308 -2.2308 -1.7709 -1.7709 -1.4604 -1.4604 -1.4520 -1.4520 -1.4133 -1.4133 -1.3818 -1.3818 -0.8741 -0.8741 -0.8687 -0.8687 -0.7210 -0.7210 -0.4374 -0.4374 -0.4369 -0.4369 3.3578 3.3578 3.3583 3.3583 3.4038 3.4038 3.4039 3.4039 6.1199 6.1199 k = 0.3238 0.5609-0.0000 ( 7656 PWs) bands (ev): -14.0072 -14.0072 -13.9935 -13.9935 -13.7214 -13.7214 -13.6289 -13.6289 -13.6207 -13.6207 -13.5635 -13.5635 -5.6682 -5.6682 -5.6581 -5.6581 -3.3965 -3.3965 -3.3595 -3.3595 -3.3321 -3.3321 -3.2744 -3.2744 -2.2564 -2.2564 -2.2067 -2.2067 -1.7690 -1.7690 -1.4613 -1.4613 -1.4523 -1.4523 -1.4128 -1.4128 -1.3805 -1.3805 -0.8796 -0.8796 -0.8638 -0.8638 -0.7212 -0.7212 -0.4397 -0.4397 -0.4364 -0.4364 3.3425 3.3425 3.3732 3.3732 3.4026 3.4026 3.4073 3.4073 6.1193 6.1193 k = 0.3143 0.5444-0.0000 ( 7660 PWs) bands (ev): -14.0157 -14.0157 -13.9872 -13.9872 -13.7199 -13.7199 -13.6335 -13.6335 -13.6163 -13.6163 -13.5620 -13.5620 -5.6741 -5.6741 -5.6538 -5.6538 -3.4094 -3.4094 -3.3649 -3.3649 -3.3205 -3.3205 -3.2665 -3.2665 -2.2842 -2.2842 -2.1811 -2.1811 -1.7636 -1.7636 -1.4637 -1.4637 -1.4528 -1.4528 -1.4113 -1.4113 -1.3769 -1.3769 -0.8873 -0.8873 -0.8580 -0.8580 -0.7218 -0.7218 -0.4439 -0.4439 -0.4376 -0.4376 3.3263 3.3263 3.3880 3.3880 3.4034 3.4034 3.4131 3.4131 6.1185 6.1185 k = 0.3048 0.5279-0.0000 ( 7656 PWs) bands (ev): -14.0254 -14.0254 -13.9814 -13.9814 -13.7174 -13.7174 -13.6382 -13.6382 -13.6115 -13.6115 -13.5599 -13.5599 -5.6804 -5.6804 -5.6500 -5.6500 -3.4241 -3.4241 -3.3749 -3.3749 -3.3049 -3.3049 -3.2561 -3.2561 -2.3139 -2.3139 -2.1545 -2.1545 -1.7551 -1.7551 -1.4672 -1.4672 -1.4531 -1.4531 -1.4086 -1.4086 -1.3714 -1.3714 -0.8953 -0.8953 -0.8531 -0.8531 -0.7228 -0.7228 -0.4499 -0.4499 -0.4405 -0.4405 3.3095 3.3095 3.4015 3.4015 3.4072 3.4072 3.4213 3.4213 6.1189 6.1189 k = 0.2952 0.5114-0.0000 ( 7642 PWs) bands (ev): -14.0363 -14.0363 -13.9761 -13.9761 -13.7140 -13.7140 -13.6428 -13.6428 -13.6064 -13.6064 -13.5573 -13.5573 -5.6872 -5.6872 -5.6468 -5.6468 -3.4391 -3.4391 -3.3868 -3.3868 -3.2884 -3.2884 -3.2446 -3.2446 -2.3451 -2.3451 -2.1269 -2.1269 -1.7441 -1.7441 -1.4708 -1.4708 -1.4529 -1.4529 -1.4049 -1.4049 -1.3649 -1.3649 -0.9034 -0.9034 -0.8492 -0.8492 -0.7243 -0.7243 -0.4576 -0.4576 -0.4453 -0.4453 3.2920 3.2920 3.4088 3.4088 3.4186 3.4186 3.4317 3.4317 6.1210 6.1210 k = 0.2857 0.4949-0.0000 ( 7638 PWs) bands (ev): -14.0481 -14.0481 -13.9715 -13.9715 -13.7096 -13.7096 -13.6470 -13.6470 -13.6011 -13.6011 -13.5542 -13.5542 -5.6944 -5.6944 -5.6441 -5.6441 -3.4538 -3.4538 -3.3994 -3.3994 -3.2724 -3.2724 -3.2332 -3.2332 -2.3773 -2.3773 -2.0983 -2.0983 -1.7310 -1.7310 -1.4737 -1.4737 -1.4517 -1.4517 -1.4003 -1.4003 -1.3576 -1.3576 -0.9118 -0.9118 -0.8461 -0.8461 -0.7263 -0.7263 -0.4670 -0.4670 -0.4517 -0.4517 3.2740 3.2740 3.4151 3.4151 3.4324 3.4324 3.4441 3.4441 6.1252 6.1252 k = 0.2762 0.4784-0.0000 ( 7638 PWs) bands (ev): -14.0607 -14.0607 -13.9677 -13.9677 -13.7044 -13.7044 -13.6504 -13.6504 -13.5955 -13.5955 -13.5509 -13.5509 -5.7020 -5.7020 -5.6420 -5.6420 -3.4681 -3.4681 -3.4120 -3.4120 -3.2574 -3.2574 -3.2225 -3.2225 -2.4101 -2.4101 -2.0688 -2.0688 -1.7159 -1.7159 -1.4753 -1.4753 -1.4488 -1.4488 -1.3952 -1.3952 -1.3501 -1.3501 -0.9202 -0.9202 -0.8440 -0.8440 -0.7288 -0.7288 -0.4780 -0.4780 -0.4596 -0.4596 3.2554 3.2554 3.4224 3.4224 3.4462 3.4462 3.4584 3.4584 6.1315 6.1315 k = 0.2667 0.4619-0.0000 ( 7638 PWs) bands (ev): -14.0741 -14.0741 -13.9648 -13.9648 -13.6984 -13.6984 -13.6530 -13.6530 -13.5899 -13.5899 -13.5473 -13.5473 -5.7099 -5.7099 -5.6403 -5.6403 -3.4817 -3.4817 -3.4245 -3.4245 -3.2442 -3.2442 -3.2130 -3.2130 -2.4432 -2.4432 -2.0384 -2.0384 -1.6993 -1.6993 -1.4750 -1.4750 -1.4440 -1.4440 -1.3897 -1.3897 -1.3425 -1.3425 -0.9288 -0.9288 -0.8427 -0.8427 -0.7319 -0.7319 -0.4904 -0.4904 -0.4688 -0.4688 3.2363 3.2363 3.4307 3.4307 3.4596 3.4596 3.4742 3.4742 6.1400 6.1400 k = 0.2571 0.4454-0.0000 ( 7643 PWs) bands (ev): -14.0880 -14.0880 -13.9630 -13.9630 -13.6919 -13.6919 -13.6546 -13.6546 -13.5841 -13.5841 -13.5436 -13.5436 -5.7180 -5.7180 -5.6390 -5.6390 -3.4946 -3.4946 -3.4365 -3.4365 -3.2333 -3.2333 -3.2053 -3.2053 -2.4763 -2.4763 -2.0072 -2.0072 -1.6814 -1.6814 -1.4721 -1.4721 -1.4370 -1.4370 -1.3840 -1.3840 -1.3350 -1.3350 -0.9374 -0.9374 -0.8423 -0.8423 -0.7354 -0.7354 -0.5042 -0.5042 -0.4791 -0.4791 3.2168 3.2168 3.4398 3.4398 3.4725 3.4725 3.4914 3.4914 6.1502 6.1502 k = 0.2476 0.4289-0.0000 ( 7647 PWs) bands (ev): -14.1023 -14.1023 -13.9622 -13.9622 -13.6848 -13.6848 -13.6549 -13.6549 -13.5782 -13.5782 -13.5398 -13.5398 -5.7262 -5.7262 -5.6381 -5.6381 -3.5066 -3.5066 -3.4481 -3.4481 -3.2249 -3.2249 -3.1997 -3.1997 -2.5094 -2.5094 -1.9753 -1.9753 -1.6624 -1.6624 -1.4663 -1.4663 -1.4280 -1.4280 -1.3779 -1.3779 -1.3277 -1.3277 -0.9460 -0.9460 -0.8426 -0.8426 -0.7396 -0.7396 -0.5191 -0.5191 -0.4900 -0.4900 3.1970 3.1970 3.4492 3.4492 3.4848 3.4848 3.5097 3.5097 6.1618 6.1618 k = 0.2381 0.4124-0.0000 ( 7651 PWs) bands (ev): -14.1169 -14.1169 -13.9627 -13.9627 -13.6773 -13.6773 -13.6539 -13.6539 -13.5723 -13.5723 -13.5359 -13.5359 -5.7346 -5.7346 -5.6376 -5.6376 -3.5177 -3.5177 -3.4589 -3.4589 -3.2196 -3.2196 -3.1964 -3.1964 -2.5420 -2.5420 -1.9427 -1.9427 -1.6424 -1.6424 -1.4572 -1.4572 -1.4177 -1.4177 -1.3706 -1.3706 -1.3206 -1.3206 -0.9547 -0.9547 -0.8437 -0.8437 -0.7443 -0.7443 -0.5348 -0.5348 -0.5014 -0.5014 3.1767 3.1767 3.4586 3.4586 3.4965 3.4965 3.5290 3.5290 6.1740 6.1740 k = 0.2286 0.3959-0.0000 ( 7655 PWs) bands (ev): -14.1317 -14.1317 -13.9642 -13.9642 -13.6697 -13.6697 -13.6516 -13.6516 -13.5664 -13.5664 -13.5321 -13.5321 -5.7431 -5.7431 -5.6373 -5.6373 -3.5279 -3.5279 -3.4691 -3.4691 -3.2175 -3.2175 -3.1957 -3.1957 -2.5742 -2.5742 -1.9094 -1.9094 -1.6216 -1.6216 -1.4448 -1.4448 -1.4077 -1.4077 -1.3604 -1.3604 -1.3140 -1.3140 -0.9633 -0.9633 -0.8455 -0.8455 -0.7496 -0.7496 -0.5512 -0.5512 -0.5130 -0.5130 3.1562 3.1562 3.4676 3.4676 3.5075 3.5075 3.5487 3.5487 6.1836 6.1836 k = 0.2190 0.3794-0.0000 ( 7663 PWs) bands (ev): -14.1465 -14.1465 -13.9668 -13.9668 -13.6619 -13.6619 -13.6479 -13.6479 -13.5605 -13.5605 -13.5282 -13.5282 -5.7515 -5.7515 -5.6372 -5.6372 -3.5371 -3.5371 -3.4786 -3.4786 -3.2188 -3.2188 -3.1977 -3.1977 -2.6057 -2.6057 -1.8756 -1.8756 -1.6002 -1.6002 -1.4299 -1.4299 -1.3997 -1.3997 -1.3451 -1.3451 -1.3075 -1.3075 -0.9719 -0.9719 -0.8481 -0.8481 -0.7555 -0.7555 -0.5679 -0.5679 -0.5243 -0.5243 3.1355 3.1355 3.4757 3.4757 3.5179 3.5179 3.5686 3.5686 6.1872 6.1872 k = 0.2095 0.3629-0.0000 ( 7663 PWs) bands (ev): -14.1613 -14.1613 -13.9704 -13.9704 -13.6543 -13.6543 -13.6427 -13.6427 -13.5547 -13.5547 -13.5245 -13.5245 -5.7599 -5.7599 -5.6372 -5.6372 -3.5453 -3.5453 -3.4873 -3.4873 -3.2233 -3.2233 -3.2025 -3.2025 -2.6365 -2.6365 -1.8414 -1.8414 -1.5782 -1.5782 -1.4164 -1.4164 -1.3908 -1.3908 -1.3247 -1.3247 -1.3006 -1.3006 -0.9803 -0.9803 -0.8513 -0.8513 -0.7620 -0.7620 -0.5847 -0.5847 -0.5352 -0.5352 3.1146 3.1146 3.4825 3.4825 3.5276 3.5276 3.5884 3.5884 6.1886 6.1886 k = 0.2000 0.3464-0.0000 ( 7667 PWs) bands (ev): -14.1759 -14.1759 -13.9749 -13.9749 -13.6468 -13.6468 -13.6363 -13.6363 -13.5490 -13.5490 -13.5208 -13.5208 -5.7681 -5.7681 -5.6373 -5.6373 -3.5525 -3.5525 -3.4951 -3.4951 -3.2309 -3.2309 -3.2102 -3.2102 -2.6664 -2.6664 -1.8067 -1.8067 -1.5559 -1.5559 -1.4119 -1.4119 -1.3736 -1.3736 -1.3051 -1.3051 -1.2878 -1.2878 -0.9887 -0.9887 -0.8552 -0.8552 -0.7690 -0.7690 -0.6011 -0.6011 -0.5454 -0.5454 3.0936 3.0936 3.4877 3.4877 3.5366 3.5366 3.6076 3.6076 6.1900 6.1900 k = 0.1905 0.3299-0.0000 ( 7661 PWs) bands (ev): -14.1904 -14.1904 -13.9801 -13.9801 -13.6393 -13.6393 -13.6289 -13.6289 -13.5433 -13.5433 -13.5172 -13.5172 -5.7762 -5.7762 -5.6375 -5.6375 -3.5587 -3.5587 -3.5022 -3.5022 -3.2413 -3.2413 -3.2207 -3.2207 -2.6953 -2.6953 -1.7717 -1.7717 -1.5334 -1.5334 -1.4146 -1.4146 -1.3504 -1.3504 -1.2943 -1.2943 -1.2607 -1.2607 -0.9968 -0.9968 -0.8597 -0.8597 -0.7767 -0.7767 -0.6169 -0.6169 -0.5546 -0.5546 3.0726 3.0726 3.4908 3.4908 3.5450 3.5450 3.6261 3.6261 6.1921 6.1921 k = 0.1810 0.3134-0.0000 ( 7651 PWs) bands (ev): -14.2045 -14.2045 -13.9859 -13.9859 -13.6318 -13.6318 -13.6209 -13.6209 -13.5378 -13.5378 -13.5137 -13.5137 -5.7841 -5.7841 -5.6377 -5.6377 -3.5639 -3.5639 -3.5084 -3.5084 -3.2544 -3.2544 -3.2338 -3.2338 -2.7232 -2.7232 -1.7366 -1.7366 -1.5110 -1.5110 -1.4210 -1.4210 -1.3296 -1.3296 -1.2810 -1.2810 -1.2267 -1.2267 -1.0046 -1.0046 -0.8648 -0.8648 -0.7849 -0.7849 -0.6317 -0.6317 -0.5627 -0.5627 3.0517 3.0517 3.4916 3.4916 3.5527 3.5527 3.6434 3.6434 6.1954 6.1954 k = 0.1714 0.2969-0.0000 ( 7669 PWs) bands (ev): -14.2183 -14.2183 -13.9921 -13.9921 -13.6239 -13.6239 -13.6126 -13.6126 -13.5325 -13.5325 -13.5104 -13.5104 -5.7917 -5.7917 -5.6378 -5.6378 -3.5682 -3.5682 -3.5139 -3.5139 -3.2696 -3.2696 -3.2493 -3.2493 -2.7500 -2.7500 -1.7013 -1.7013 -1.4897 -1.4897 -1.4290 -1.4290 -1.3190 -1.3190 -1.2562 -1.2562 -1.1892 -1.1892 -1.0121 -1.0121 -0.8706 -0.8706 -0.7936 -0.7936 -0.6452 -0.6452 -0.5696 -0.5696 3.0310 3.0310 3.4898 3.4898 3.5598 3.5598 3.6592 3.6592 6.2002 6.2002 k = 0.1619 0.2804-0.0000 ( 7677 PWs) bands (ev): -14.2316 -14.2316 -13.9987 -13.9987 -13.6158 -13.6158 -13.6042 -13.6042 -13.5274 -13.5274 -13.5073 -13.5073 -5.7990 -5.7990 -5.6378 -5.6378 -3.5715 -3.5715 -3.5185 -3.5185 -3.2867 -3.2867 -3.2667 -3.2667 -2.7757 -2.7757 -1.6661 -1.6661 -1.4728 -1.4728 -1.4346 -1.4346 -1.3169 -1.3169 -1.2217 -1.2217 -1.1494 -1.1494 -1.0191 -1.0191 -0.8770 -0.8770 -0.8030 -0.8030 -0.6573 -0.6573 -0.5753 -0.5753 3.0105 3.0105 3.4853 3.4853 3.5663 3.5663 3.6735 3.6735 6.2068 6.2068 k = 0.1524 0.2639-0.0000 ( 7681 PWs) bands (ev): -14.2445 -14.2445 -14.0054 -14.0054 -13.6075 -13.6075 -13.5958 -13.5958 -13.5226 -13.5226 -13.5044 -13.5044 -5.8060 -5.8060 -5.6377 -5.6377 -3.5739 -3.5739 -3.5225 -3.5225 -3.3052 -3.3052 -3.2858 -3.2858 -2.8002 -2.8002 -1.6312 -1.6312 -1.4704 -1.4704 -1.4275 -1.4275 -1.3193 -1.3193 -1.1823 -1.1823 -1.1084 -1.1084 -1.0248 -1.0248 -0.8839 -0.8839 -0.8129 -0.8129 -0.6676 -0.6676 -0.5797 -0.5797 2.9904 2.9904 3.4781 3.4781 3.5723 3.5723 3.6858 3.6858 6.2152 6.2152 k = 0.1429 0.2474-0.0000 ( 7681 PWs) bands (ev): -14.2568 -14.2568 -14.0122 -14.0122 -13.5990 -13.5990 -13.5875 -13.5875 -13.5180 -13.5180 -13.5016 -13.5016 -5.8126 -5.8126 -5.6375 -5.6375 -3.5756 -3.5756 -3.5258 -3.5258 -3.3250 -3.3250 -3.3060 -3.3060 -2.8233 -2.8233 -1.5972 -1.5972 -1.4803 -1.4803 -1.4093 -1.4093 -1.3243 -1.3243 -1.1404 -1.1404 -1.0699 -1.0699 -1.0263 -1.0263 -0.8914 -0.8914 -0.8234 -0.8234 -0.6761 -0.6761 -0.5828 -0.5828 2.9708 2.9708 3.4681 3.4681 3.5776 3.5776 3.6962 3.6962 6.2255 6.2255 k = 0.1333 0.2309-0.0000 ( 7685 PWs) bands (ev): -14.2685 -14.2685 -14.0190 -14.0190 -13.5906 -13.5906 -13.5795 -13.5795 -13.5137 -13.5137 -13.4992 -13.4992 -5.8189 -5.8189 -5.6371 -5.6371 -3.5765 -3.5765 -3.5284 -3.5284 -3.3455 -3.3455 -3.3268 -3.3268 -2.8452 -2.8452 -1.5658 -1.5658 -1.4921 -1.4921 -1.3889 -1.3889 -1.3305 -1.3305 -1.0977 -1.0977 -1.0509 -1.0509 -1.0067 -1.0067 -0.8994 -0.8994 -0.8344 -0.8344 -0.6827 -0.6827 -0.5849 -0.5849 2.9517 2.9517 3.4555 3.4555 3.5825 3.5825 3.7046 3.7046 6.2377 6.2377 k = 0.1238 0.2144-0.0000 ( 7701 PWs) bands (ev): -14.2796 -14.2796 -14.0256 -14.0256 -13.5821 -13.5821 -13.5716 -13.5716 -13.5097 -13.5097 -13.4970 -13.4970 -5.8248 -5.8248 -5.6366 -5.6366 -3.5768 -3.5768 -3.5305 -3.5305 -3.3664 -3.3664 -3.3480 -3.3480 -2.8657 -2.8657 -1.5449 -1.5449 -1.4953 -1.4953 -1.3709 -1.3709 -1.3354 -1.3354 -1.0620 -1.0620 -1.0439 -1.0439 -0.9679 -0.9679 -0.9074 -0.9074 -0.8457 -0.8457 -0.6875 -0.6875 -0.5859 -0.5859 2.9333 2.9333 3.4405 3.4405 3.5868 3.5868 3.7108 3.7108 6.2517 6.2517 k = 0.1143 0.1979-0.0000 ( 7709 PWs) bands (ev): -14.2901 -14.2901 -14.0320 -14.0320 -13.5738 -13.5738 -13.5641 -13.5641 -13.5061 -13.5061 -13.4950 -13.4950 -5.8302 -5.8302 -5.6360 -5.6360 -3.5765 -3.5765 -3.5322 -3.5322 -3.3874 -3.3874 -3.3690 -3.3690 -2.8849 -2.8849 -1.5478 -1.5478 -1.4760 -1.4760 -1.3645 -1.3645 -1.3297 -1.3297 -1.0602 -1.0602 -1.0066 -1.0066 -0.9322 -0.9322 -0.9109 -0.9109 -0.8560 -0.8560 -0.6905 -0.6905 -0.5860 -0.5860 2.9157 2.9157 3.4235 3.4235 3.5907 3.5907 3.7151 3.7151 6.2673 6.2673 k = 0.1048 0.1815-0.0000 ( 7711 PWs) bands (ev): -14.2998 -14.2998 -14.0381 -14.0381 -13.5656 -13.5656 -13.5568 -13.5568 -13.5028 -13.5028 -13.4933 -13.4933 -5.8352 -5.8352 -5.6353 -5.6353 -3.5757 -3.5757 -3.5334 -3.5334 -3.4082 -3.4082 -3.3893 -3.3893 -2.9026 -2.9026 -1.5621 -1.5621 -1.4462 -1.4462 -1.3708 -1.3708 -1.3121 -1.3121 -1.0646 -1.0646 -0.9653 -0.9653 -0.9307 -0.9307 -0.8914 -0.8914 -0.8560 -0.8560 -0.6918 -0.6918 -0.5853 -0.5853 2.8991 2.8991 3.4049 3.4049 3.5941 3.5941 3.7175 3.7175 6.2842 6.2842 k = 0.0952 0.1650-0.0000 ( 7713 PWs) bands (ev): -14.3088 -14.3088 -14.0439 -14.0439 -13.5578 -13.5578 -13.5499 -13.5499 -13.5000 -13.5000 -13.4920 -13.4920 -5.8398 -5.8398 -5.6344 -5.6344 -3.5746 -3.5746 -3.5344 -3.5344 -3.4284 -3.4284 -3.4088 -3.4088 -2.9188 -2.9188 -1.5790 -1.5790 -1.4155 -1.4155 -1.3799 -1.3799 -1.2913 -1.2913 -1.0694 -1.0694 -0.9423 -0.9423 -0.9251 -0.9251 -0.8916 -0.8916 -0.8257 -0.8257 -0.6917 -0.6917 -0.5840 -0.5840 2.8834 2.8834 3.3851 3.3851 3.5971 3.5971 3.7182 3.7182 6.3020 6.3020 k = 0.0857 0.1485-0.0000 ( 7709 PWs) bands (ev): -14.3170 -14.3170 -14.0493 -14.0493 -13.5502 -13.5502 -13.5434 -13.5434 -13.4975 -13.4975 -13.4909 -13.4909 -5.8439 -5.8439 -5.6335 -5.6335 -3.5733 -3.5733 -3.5353 -3.5353 -3.4475 -3.4475 -3.4270 -3.4270 -2.9336 -2.9336 -1.5962 -1.5962 -1.3998 -1.3998 -1.3746 -1.3746 -1.2700 -1.2700 -1.0740 -1.0740 -0.9521 -0.9521 -0.9149 -0.9149 -0.8774 -0.8774 -0.7872 -0.7872 -0.6902 -0.6902 -0.5821 -0.5821 2.8689 2.8689 3.3647 3.3647 3.5997 3.5997 3.7175 3.7175 6.3205 6.3205 k = 0.0762 0.1320-0.0000 ( 7717 PWs) bands (ev): -14.3244 -14.3244 -14.0542 -14.0542 -13.5431 -13.5431 -13.5373 -13.5373 -13.4955 -13.4955 -13.4902 -13.4902 -5.8476 -5.8476 -5.6326 -5.6326 -3.5719 -3.5719 -3.5362 -3.5362 -3.4652 -3.4652 -3.4437 -3.4437 -2.9469 -2.9469 -1.6129 -1.6129 -1.4084 -1.4084 -1.3454 -1.3454 -1.2488 -1.2488 -1.0783 -1.0783 -0.9636 -0.9636 -0.9282 -0.9282 -0.8441 -0.8441 -0.7500 -0.7500 -0.6873 -0.6873 -0.5796 -0.5796 2.8555 2.8555 3.3443 3.3443 3.6020 3.6020 3.7156 3.7156 6.3391 6.3391 k = 0.0667 0.1155-0.0000 ( 7715 PWs) bands (ev): -14.3310 -14.3310 -14.0587 -14.0587 -13.5363 -13.5363 -13.5316 -13.5316 -13.4940 -13.4940 -13.4898 -13.4898 -5.8508 -5.8508 -5.6317 -5.6317 -3.5706 -3.5706 -3.5372 -3.5372 -3.4812 -3.4812 -3.4586 -3.4586 -2.9587 -2.9587 -1.6285 -1.6285 -1.4192 -1.4192 -1.3141 -1.3141 -1.2279 -1.2279 -1.0823 -1.0823 -0.9759 -0.9759 -0.9447 -0.9447 -0.8123 -0.8123 -0.7164 -0.7164 -0.6826 -0.6826 -0.5766 -0.5766 2.8435 2.8435 3.3244 3.3244 3.6040 3.6040 3.7129 3.7129 6.3574 6.3574 k = 0.0571 0.0990-0.0000 ( 7719 PWs) bands (ev): -14.3368 -14.3368 -14.0626 -14.0626 -13.5301 -13.5301 -13.5263 -13.5263 -13.4929 -13.4929 -13.4897 -13.4897 -5.8536 -5.8536 -5.6308 -5.6308 -3.5697 -3.5697 -3.5384 -3.5384 -3.4951 -3.4951 -3.4714 -3.4714 -2.9689 -2.9689 -1.6427 -1.6427 -1.4297 -1.4297 -1.2832 -1.2832 -1.2075 -1.2075 -1.0860 -1.0860 -0.9886 -0.9886 -0.9626 -0.9626 -0.7844 -0.7844 -0.6904 -0.6904 -0.6732 -0.6732 -0.5729 -0.5729 2.8329 2.8329 3.3058 3.3058 3.6056 3.6056 3.7097 3.7097 6.3749 6.3749 k = 0.0476 0.0825-0.0000 ( 7711 PWs) bands (ev): -14.3417 -14.3417 -14.0660 -14.0660 -13.5245 -13.5245 -13.5216 -13.5216 -13.4923 -13.4923 -13.4899 -13.4899 -5.8560 -5.8560 -5.6299 -5.6299 -3.5693 -3.5693 -3.5399 -3.5399 -3.5067 -3.5067 -3.4819 -3.4819 -2.9776 -2.9776 -1.6553 -1.6553 -1.4391 -1.4391 -1.2530 -1.2530 -1.1878 -1.1878 -1.0894 -1.0894 -1.0018 -1.0018 -0.9814 -0.9814 -0.7614 -0.7614 -0.6781 -0.6781 -0.6540 -0.6540 -0.5684 -0.5684 2.8238 2.8238 3.2888 3.2888 3.6069 3.6069 3.7063 3.7063 6.3910 6.3910 k = 0.0381 0.0660-0.0000 ( 7715 PWs) bands (ev): -14.3457 -14.3457 -14.0688 -14.0688 -13.5194 -13.5194 -13.5174 -13.5174 -13.4921 -13.4921 -13.4904 -13.4904 -5.8579 -5.8579 -5.6292 -5.6292 -3.5697 -3.5697 -3.5413 -3.5413 -3.5160 -3.5160 -3.4899 -3.4899 -2.9847 -2.9847 -1.6659 -1.6659 -1.4473 -1.4473 -1.2238 -1.2238 -1.1690 -1.1690 -1.0927 -1.0927 -1.0153 -1.0153 -1.0007 -1.0007 -0.7438 -0.7438 -0.6701 -0.6701 -0.6352 -0.6352 -0.5628 -0.5628 2.8163 2.8163 3.2742 3.2742 3.6080 3.6080 3.7031 3.7031 6.4053 6.4053 k = 0.0286 0.0495-0.0000 ( 7725 PWs) bands (ev): -14.3489 -14.3489 -14.0709 -14.0709 -13.5151 -13.5151 -13.5138 -13.5138 -13.4922 -13.4922 -13.4912 -13.4912 -5.8594 -5.8594 -5.6286 -5.6286 -3.5709 -3.5709 -3.5423 -3.5423 -3.5233 -3.5233 -3.4956 -3.4956 -2.9903 -2.9903 -1.6743 -1.6743 -1.4538 -1.4538 -1.1959 -1.1959 -1.1514 -1.1514 -1.0963 -1.0963 -1.0288 -1.0288 -1.0199 -1.0199 -0.7313 -0.7313 -0.6627 -0.6627 -0.6214 -0.6214 -0.5564 -0.5564 2.8103 2.8103 3.2622 3.2622 3.6088 3.6088 3.7002 3.7002 6.4169 6.4169 k = 0.0190 0.0330-0.0000 ( 7733 PWs) bands (ev): -14.3511 -14.3511 -14.0725 -14.0725 -13.5116 -13.5116 -13.5110 -13.5110 -13.4926 -13.4926 -13.4921 -13.4921 -5.8605 -5.8605 -5.6282 -5.6282 -3.5724 -3.5724 -3.5425 -3.5425 -3.5288 -3.5288 -3.4993 -3.4993 -2.9943 -2.9943 -1.6804 -1.6804 -1.4586 -1.4586 -1.1697 -1.1697 -1.1357 -1.1357 -1.1011 -1.1011 -1.0418 -1.0418 -1.0372 -1.0372 -0.7234 -0.7234 -0.6563 -0.6563 -0.6128 -0.6128 -0.5503 -0.5503 2.8060 2.8060 3.2534 3.2534 3.6094 3.6094 3.6980 3.6980 6.4252 6.4252 k = 0.0095 0.0165-0.0000 ( 7739 PWs) bands (ev): -14.3525 -14.3525 -14.0735 -14.0735 -13.5093 -13.5093 -13.5091 -13.5091 -13.4930 -13.4930 -13.4928 -13.4928 -5.8611 -5.8611 -5.6279 -5.6279 -3.5736 -3.5736 -3.5422 -3.5422 -3.5325 -3.5325 -3.5012 -3.5012 -2.9966 -2.9966 -1.6842 -1.6842 -1.4615 -1.4615 -1.1461 -1.1461 -1.1237 -1.1237 -1.1092 -1.1092 -1.0530 -1.0530 -1.0494 -1.0494 -0.7190 -0.7190 -0.6519 -0.6519 -0.6082 -0.6082 -0.5459 -0.5459 2.8034 2.8034 3.2480 3.2480 3.6097 3.6097 3.6966 3.6966 6.4296 6.4296 k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3529 -14.3529 -14.0738 -14.0738 -13.5085 -13.5085 -13.5084 -13.5084 -13.4932 -13.4932 -13.4932 -13.4932 -5.8614 -5.8614 -5.6278 -5.6278 -3.5740 -3.5740 -3.5419 -3.5419 -3.5339 -3.5339 -3.5019 -3.5019 -2.9974 -2.9974 -1.6854 -1.6854 -1.4625 -1.4625 -1.1307 -1.1307 -1.1202 -1.1202 -1.1174 -1.1174 -1.0579 -1.0579 -1.0539 -1.0539 -0.7177 -0.7177 -0.6503 -0.6503 -0.6068 -0.6068 -0.5443 -0.5443 2.8026 2.8026 3.2461 3.2461 3.6099 3.6099 3.6961 3.6961 6.4309 6.4309 k = 0.0000 0.0000 0.0000 ( 7755 PWs) bands (ev): -14.3529 -14.3529 -14.0738 -14.0738 -13.5085 -13.5085 -13.5084 -13.5084 -13.4932 -13.4932 -13.4932 -13.4932 -5.8614 -5.8614 -5.6278 -5.6278 -3.5740 -3.5740 -3.5419 -3.5419 -3.5339 -3.5339 -3.5019 -3.5019 -2.9974 -2.9974 -1.6854 -1.6854 -1.4625 -1.4625 -1.1307 -1.1307 -1.1202 -1.1202 -1.1174 -1.1174 -1.0579 -1.0579 -1.0539 -1.0539 -0.7177 -0.7177 -0.6503 -0.6503 -0.6068 -0.6068 -0.5443 -0.5443 2.8026 2.8026 3.2461 3.2461 3.6099 3.6099 3.6961 3.6961 6.4309 6.4309 k = 0.0000 0.0000 0.0194 ( 7719 PWs) bands (ev): -14.3526 -14.3526 -14.0741 -14.0741 -13.5084 -13.5084 -13.5084 -13.5084 -13.4932 -13.4932 -13.4932 -13.4932 -5.8611 -5.8611 -5.6280 -5.6280 -3.5742 -3.5742 -3.5421 -3.5421 -3.5341 -3.5341 -3.5021 -3.5021 -2.9958 -2.9958 -1.6854 -1.6854 -1.4629 -1.4629 -1.1334 -1.1334 -1.1200 -1.1200 -1.1170 -1.1170 -1.0579 -1.0579 -1.0540 -1.0540 -0.7171 -0.7171 -0.6498 -0.6498 -0.6066 -0.6066 -0.5441 -0.5441 2.8037 2.8037 3.2472 3.2472 3.6094 3.6094 3.6959 3.6959 6.4309 6.4309 k = 0.0000 0.0000 0.0387 ( 7719 PWs) bands (ev): -14.3518 -14.3518 -14.0750 -14.0750 -13.5084 -13.5084 -13.5084 -13.5084 -13.4932 -13.4932 -13.4932 -13.4932 -5.8603 -5.8603 -5.6288 -5.6288 -3.5746 -3.5746 -3.5427 -3.5427 -3.5345 -3.5345 -3.5027 -3.5027 -2.9910 -2.9910 -1.6855 -1.6855 -1.4639 -1.4639 -1.1412 -1.1412 -1.1194 -1.1194 -1.1162 -1.1162 -1.0580 -1.0580 -1.0544 -1.0544 -0.7153 -0.7153 -0.6484 -0.6484 -0.6061 -0.6061 -0.5436 -0.5436 2.8072 2.8072 3.2503 3.2503 3.6080 3.6080 3.6953 3.6953 6.4310 6.4311 k = 0.0000 0.0000 0.0581 ( 7719 PWs) bands (ev): -14.3504 -14.3504 -14.0766 -14.0766 -13.5083 -13.5083 -13.5083 -13.5083 -13.4933 -13.4933 -13.4933 -13.4933 -5.8591 -5.8591 -5.6300 -5.6300 -3.5753 -3.5753 -3.5438 -3.5438 -3.5352 -3.5352 -3.5038 -3.5038 -2.9830 -2.9830 -1.6856 -1.6856 -1.4656 -1.4656 -1.1537 -1.1537 -1.1185 -1.1185 -1.1153 -1.1153 -1.0582 -1.0582 -1.0550 -1.0550 -0.7125 -0.7125 -0.6461 -0.6461 -0.6052 -0.6052 -0.5428 -0.5428 2.8129 2.8129 3.2555 3.2555 3.6058 3.6058 3.6943 3.6943 6.4311 6.4312 k = 0.0000 0.0000 0.0775 ( 7719 PWs) bands (ev): -14.3484 -14.3484 -14.0788 -14.0788 -13.5082 -13.5082 -13.5081 -13.5081 -13.4934 -13.4934 -13.4934 -13.4934 -5.8573 -5.8573 -5.6317 -5.6317 -3.5762 -3.5762 -3.5452 -3.5452 -3.5362 -3.5362 -3.5052 -3.5052 -2.9718 -2.9718 -1.6858 -1.6858 -1.4680 -1.4680 -1.1707 -1.1707 -1.1173 -1.1173 -1.1142 -1.1142 -1.0584 -1.0584 -1.0559 -1.0559 -0.7085 -0.7085 -0.6428 -0.6428 -0.6039 -0.6039 -0.5417 -0.5417 2.8209 2.8209 3.2626 3.2626 3.6025 3.6025 3.6929 3.6929 6.4313 6.4313 k = 0.0000 0.0000 0.0969 ( 7713 PWs) bands (ev): -14.3459 -14.3459 -14.0816 -14.0816 -13.5080 -13.5080 -13.5080 -13.5080 -13.4935 -13.4935 -13.4935 -13.4935 -5.8551 -5.8551 -5.6338 -5.6338 -3.5774 -3.5774 -3.5470 -3.5470 -3.5374 -3.5374 -3.5070 -3.5070 -2.9574 -2.9574 -1.6860 -1.6860 -1.4710 -1.4710 -1.1922 -1.1922 -1.1157 -1.1157 -1.1130 -1.1130 -1.0587 -1.0587 -1.0570 -1.0570 -0.7036 -0.7036 -0.6387 -0.6387 -0.6023 -0.6023 -0.5403 -0.5403 2.8310 2.8310 3.2715 3.2715 3.5983 3.5983 3.6910 3.6910 6.4315 6.4315 k = 0.0000 0.0000 0.1162 ( 7707 PWs) bands (ev): -14.3429 -14.3429 -14.0850 -14.0850 -13.5078 -13.5078 -13.5078 -13.5078 -13.4937 -13.4937 -13.4937 -13.4937 -5.8524 -5.8524 -5.6365 -5.6365 -3.5788 -3.5788 -3.5491 -3.5491 -3.5388 -3.5388 -3.5091 -3.5091 -2.9399 -2.9399 -1.6864 -1.6864 -1.4747 -1.4747 -1.2180 -1.2180 -1.1138 -1.1138 -1.1117 -1.1117 -1.0590 -1.0590 -1.0582 -1.0582 -0.6979 -0.6979 -0.6339 -0.6339 -0.6004 -0.6004 -0.5387 -0.5387 2.8433 2.8433 3.2821 3.2821 3.5931 3.5931 3.6888 3.6888 6.4318 6.4318 k = 0.0000 0.0000 0.1356 ( 7713 PWs) bands (ev): -14.3393 -14.3393 -14.0890 -14.0890 -13.5076 -13.5076 -13.5076 -13.5076 -13.4939 -13.4939 -13.4939 -13.4939 -5.8492 -5.8492 -5.6396 -5.6396 -3.5804 -3.5804 -3.5516 -3.5516 -3.5404 -3.5404 -3.5116 -3.5116 -2.9193 -2.9193 -1.6869 -1.6869 -1.4789 -1.4789 -1.2476 -1.2476 -1.1118 -1.1118 -1.1102 -1.1102 -1.0596 -1.0596 -1.0593 -1.0593 -0.6913 -0.6913 -0.6283 -0.6283 -0.5982 -0.5982 -0.5368 -0.5368 2.8577 2.8577 3.2941 3.2941 3.5868 3.5868 3.6861 3.6861 6.4322 6.4322 k = 0.0000 0.0000 0.1550 ( 7701 PWs) bands (ev): -14.3352 -14.3352 -14.0935 -14.0935 -13.5073 -13.5073 -13.5073 -13.5073 -13.4941 -13.4941 -13.4941 -13.4941 -5.8455 -5.8455 -5.6431 -5.6431 -3.5821 -3.5821 -3.5543 -3.5543 -3.5421 -3.5421 -3.5143 -3.5143 -2.8958 -2.8958 -1.6877 -1.6877 -1.4836 -1.4836 -1.2809 -1.2809 -1.1094 -1.1094 -1.1086 -1.1086 -1.0611 -1.0611 -1.0597 -1.0597 -0.6841 -0.6841 -0.6222 -0.6222 -0.5957 -0.5957 -0.5348 -0.5348 2.8740 2.8740 3.3075 3.3075 3.5794 3.5794 3.6829 3.6829 6.4326 6.4326 k = 0.0000 0.0000 0.1744 ( 7695 PWs) bands (ev): -14.3306 -14.3306 -14.0986 -14.0986 -13.5070 -13.5070 -13.5070 -13.5070 -13.4943 -13.4943 -13.4943 -13.4943 -5.8415 -5.8415 -5.6471 -5.6471 -3.5839 -3.5839 -3.5572 -3.5572 -3.5439 -3.5439 -3.5173 -3.5173 -2.8692 -2.8692 -1.6889 -1.6889 -1.4889 -1.4889 -1.3172 -1.3172 -1.1070 -1.1070 -1.1068 -1.1068 -1.0626 -1.0626 -1.0601 -1.0601 -0.6763 -0.6763 -0.6155 -0.6155 -0.5930 -0.5930 -0.5326 -0.5326 2.8922 2.8922 3.3219 3.3219 3.5708 3.5708 3.6793 3.6793 6.4330 6.4331 k = 0.0000 0.0000 0.1937 ( 7659 PWs) bands (ev): -14.3255 -14.3255 -14.1042 -14.1042 -13.5067 -13.5067 -13.5067 -13.5067 -13.4946 -13.4946 -13.4946 -13.4946 -5.8370 -5.8370 -5.6514 -5.6514 -3.5858 -3.5858 -3.5603 -3.5603 -3.5459 -3.5459 -3.5204 -3.5204 -2.8398 -2.8398 -1.6908 -1.6908 -1.4945 -1.4945 -1.3562 -1.3562 -1.1051 -1.1051 -1.1044 -1.1044 -1.0641 -1.0641 -1.0606 -1.0606 -0.6681 -0.6681 -0.6085 -0.6085 -0.5901 -0.5901 -0.5303 -0.5303 2.9121 2.9121 3.3372 3.3372 3.5611 3.5611 3.6752 3.6752 6.4336 6.4336 k = 0.0000 0.0000 0.2131 ( 7647 PWs) bands (ev): -14.3200 -14.3200 -14.1102 -14.1102 -13.5064 -13.5064 -13.5064 -13.5064 -13.4949 -13.4949 -13.4949 -13.4949 -5.8321 -5.8321 -5.6562 -5.6562 -3.5877 -3.5877 -3.5636 -3.5636 -3.5478 -3.5478 -3.5237 -3.5237 -2.8075 -2.8075 -1.6938 -1.6938 -1.5006 -1.5006 -1.3969 -1.3969 -1.1032 -1.1032 -1.1017 -1.1017 -1.0657 -1.0657 -1.0611 -1.0611 -0.6596 -0.6596 -0.6011 -0.6011 -0.5871 -0.5871 -0.5280 -0.5280 2.9337 2.9337 3.3533 3.3533 3.5501 3.5501 3.6706 3.6706 6.4342 6.4342 k = 0.0000 0.0000 0.2325 ( 7671 PWs) bands (ev): -14.3140 -14.3140 -14.1167 -14.1167 -13.5060 -13.5060 -13.5060 -13.5060 -13.4952 -13.4952 -13.4952 -13.4952 -5.8268 -5.8268 -5.6614 -5.6614 -3.5896 -3.5896 -3.5669 -3.5669 -3.5497 -3.5497 -3.5271 -3.5271 -2.7726 -2.7726 -1.6986 -1.6986 -1.5070 -1.5070 -1.4384 -1.4384 -1.1014 -1.1014 -1.0989 -1.0989 -1.0672 -1.0672 -1.0616 -1.0616 -0.6510 -0.6510 -0.5936 -0.5936 -0.5841 -0.5841 -0.5256 -0.5256 2.9567 2.9567 3.3698 3.3698 3.5378 3.5378 3.6655 3.6655 6.4349 6.4350 k = 0.0000 0.0000 0.2518 ( 7671 PWs) bands (ev): -14.3076 -14.3076 -14.1237 -14.1237 -13.5056 -13.5056 -13.5056 -13.5056 -13.4955 -13.4955 -13.4955 -13.4955 -5.8212 -5.8212 -5.6669 -5.6669 -3.5914 -3.5914 -3.5703 -3.5703 -3.5516 -3.5516 -3.5305 -3.5305 -2.7351 -2.7351 -1.7065 -1.7065 -1.5137 -1.5137 -1.4791 -1.4791 -1.0995 -1.0995 -1.0962 -1.0962 -1.0687 -1.0687 -1.0621 -1.0621 -0.6424 -0.6424 -0.5859 -0.5859 -0.5812 -0.5812 -0.5234 -0.5234 2.9811 2.9811 3.3867 3.3867 3.5241 3.5241 3.6599 3.6599 6.4357 6.4357 k = 0.0000 0.0000 0.2712 ( 7677 PWs) bands (ev): -14.3008 -14.3008 -14.1310 -14.1310 -13.5052 -13.5052 -13.5052 -13.5052 -13.4959 -13.4959 -13.4959 -13.4959 -5.8152 -5.8152 -5.6727 -5.6727 -3.5932 -3.5932 -3.5737 -3.5737 -3.5534 -3.5534 -3.5339 -3.5339 -2.6950 -2.6950 -1.7194 -1.7194 -1.5206 -1.5206 -1.5166 -1.5166 -1.0977 -1.0977 -1.0934 -1.0934 -1.0702 -1.0702 -1.0627 -1.0627 -0.6338 -0.6338 -0.5784 -0.5784 -0.5783 -0.5783 -0.5213 -0.5213 3.0067 3.0067 3.4038 3.4038 3.5091 3.5091 3.6538 3.6538 6.4365 6.4365 k = 0.0000 0.0000 0.2906 ( 7671 PWs) bands (ev): -14.2936 -14.2936 -14.1387 -14.1387 -13.5048 -13.5048 -13.5048 -13.5048 -13.4963 -13.4963 -13.4963 -13.4963 -5.8089 -5.8089 -5.6789 -5.6789 -3.5948 -3.5948 -3.5770 -3.5770 -3.5550 -3.5550 -3.5372 -3.5372 -2.6525 -2.6525 -1.7399 -1.7399 -1.5480 -1.5480 -1.5276 -1.5276 -1.0959 -1.0959 -1.0908 -1.0908 -1.0716 -1.0716 -1.0633 -1.0633 -0.6254 -0.6254 -0.5757 -0.5757 -0.5708 -0.5708 -0.5194 -0.5194 3.0332 3.0332 3.4208 3.4208 3.4928 3.4928 3.6470 3.6470 6.4374 6.4374 k = 0.0000 0.0000 0.3100 ( 7683 PWs) bands (ev): -14.2861 -14.2861 -14.1467 -14.1467 -13.5043 -13.5043 -13.5043 -13.5043 -13.4967 -13.4967 -13.4967 -13.4967 -5.8024 -5.8024 -5.6853 -5.6853 -3.5962 -3.5962 -3.5802 -3.5802 -3.5565 -3.5565 -3.5405 -3.5405 -2.6078 -2.6078 -1.7699 -1.7699 -1.5712 -1.5712 -1.5348 -1.5348 -1.0942 -1.0942 -1.0882 -1.0882 -1.0729 -1.0729 -1.0639 -1.0639 -0.6174 -0.6174 -0.5734 -0.5734 -0.5635 -0.5635 -0.5178 -0.5178 3.0606 3.0606 3.4378 3.4378 3.4750 3.4750 3.6397 3.6397 6.4384 6.4384 k = 0.0000 0.0000 0.3293 ( 7671 PWs) bands (ev): -14.2783 -14.2783 -14.1550 -14.1550 -13.5039 -13.5039 -13.5038 -13.5038 -13.4971 -13.4971 -13.4971 -13.4971 -5.7956 -5.7956 -5.6920 -5.6920 -3.5974 -3.5974 -3.5833 -3.5833 -3.5577 -3.5577 -3.5436 -3.5436 -2.5610 -2.5610 -1.8091 -1.8091 -1.5859 -1.5859 -1.5419 -1.5419 -1.0925 -1.0925 -1.0857 -1.0857 -1.0742 -1.0742 -1.0646 -1.0646 -0.6097 -0.6097 -0.5714 -0.5714 -0.5565 -0.5565 -0.5165 -0.5165 3.0887 3.0887 3.4545 3.4545 3.4559 3.4559 3.6318 3.6318 6.4395 6.4395 k = 0.0000 0.0000 0.3487 ( 7677 PWs) bands (ev): -14.2702 -14.2702 -14.1635 -14.1635 -13.5034 -13.5034 -13.5034 -13.5034 -13.4975 -13.4975 -13.4975 -13.4975 -5.7886 -5.7886 -5.6989 -5.6989 -3.5984 -3.5984 -3.5862 -3.5862 -3.5587 -3.5587 -3.5465 -3.5465 -2.5122 -2.5122 -1.8555 -1.8555 -1.5941 -1.5941 -1.5490 -1.5490 -1.0909 -1.0909 -1.0833 -1.0833 -1.0755 -1.0755 -1.0654 -1.0654 -0.6026 -0.6026 -0.5698 -0.5698 -0.5499 -0.5499 -0.5156 -0.5156 3.1172 3.1172 3.4355 3.4355 3.4710 3.4710 3.6233 3.6233 6.4407 6.4407 k = 0.0000 0.0000 0.3681 ( 7677 PWs) bands (ev): -14.2618 -14.2618 -14.1722 -14.1722 -13.5029 -13.5029 -13.5029 -13.5029 -13.4980 -13.4980 -13.4980 -13.4980 -5.7814 -5.7814 -5.7061 -5.7061 -3.5991 -3.5991 -3.5889 -3.5889 -3.5595 -3.5595 -3.5492 -3.5492 -2.4615 -2.4615 -1.9067 -1.9067 -1.5979 -1.5979 -1.5560 -1.5560 -1.0894 -1.0894 -1.0810 -1.0810 -1.0767 -1.0767 -1.0663 -1.0663 -0.5960 -0.5960 -0.5688 -0.5688 -0.5437 -0.5437 -0.5152 -0.5152 3.1460 3.1460 3.4137 3.4137 3.4869 3.4869 3.6142 3.6142 6.4420 6.4420 k = 0.0000 0.0000 0.3875 ( 7647 PWs) bands (ev): -14.2532 -14.2532 -14.1811 -14.1811 -13.5024 -13.5024 -13.5024 -13.5024 -13.4984 -13.4984 -13.4984 -13.4984 -5.7740 -5.7740 -5.7134 -5.7134 -3.5996 -3.5996 -3.5913 -3.5913 -3.5599 -3.5599 -3.5516 -3.5516 -2.4093 -2.4093 -1.9608 -1.9608 -1.5987 -1.5987 -1.5628 -1.5628 -1.0879 -1.0879 -1.0789 -1.0789 -1.0779 -1.0779 -1.0672 -1.0672 -0.5900 -0.5900 -0.5683 -0.5683 -0.5381 -0.5381 -0.5152 -0.5152 3.1749 3.1749 3.3908 3.3908 3.5025 3.5025 3.6044 3.6044 6.4433 6.4433 k = 0.0000 0.0000 0.4068 ( 7647 PWs) bands (ev): -14.2445 -14.2445 -14.1901 -14.1901 -13.5019 -13.5019 -13.5019 -13.5019 -13.4989 -13.4989 -13.4989 -13.4989 -5.7665 -5.7665 -5.7208 -5.7208 -3.5997 -3.5997 -3.5934 -3.5934 -3.5600 -3.5600 -3.5538 -3.5538 -2.3555 -2.3555 -2.0167 -2.0167 -1.5975 -1.5975 -1.5693 -1.5693 -1.0865 -1.0865 -1.0791 -1.0791 -1.0770 -1.0770 -1.0682 -1.0682 -0.5847 -0.5847 -0.5685 -0.5685 -0.5330 -0.5330 -0.5159 -0.5159 3.2038 3.2038 3.3667 3.3667 3.5174 3.5174 3.5939 3.5939 6.4447 6.4447 k = 0.0000 0.0000 0.4262 ( 7659 PWs) bands (ev): -14.2355 -14.2355 -14.1992 -14.1992 -13.5014 -13.5014 -13.5014 -13.5014 -13.4994 -13.4994 -13.4994 -13.4994 -5.7589 -5.7589 -5.7283 -5.7283 -3.5995 -3.5995 -3.5953 -3.5953 -3.5598 -3.5598 -3.5557 -3.5557 -2.3006 -2.3006 -2.0735 -2.0735 -1.5948 -1.5948 -1.5755 -1.5755 -1.0852 -1.0852 -1.0803 -1.0803 -1.0752 -1.0752 -1.0694 -1.0694 -0.5801 -0.5801 -0.5693 -0.5693 -0.5285 -0.5285 -0.5171 -0.5171 3.2324 3.2324 3.3415 3.3415 3.5318 3.5318 3.5828 3.5828 6.4462 6.4462 k = 0.0000 0.0000 0.4456 ( 7658 PWs) bands (ev): -14.2265 -14.2265 -14.2083 -14.2083 -13.5009 -13.5009 -13.5009 -13.5009 -13.4999 -13.4999 -13.4999 -13.4999 -5.7513 -5.7513 -5.7360 -5.7360 -3.5989 -3.5989 -3.5968 -3.5968 -3.5593 -3.5593 -3.5572 -3.5572 -2.2446 -2.2446 -2.1308 -2.1308 -1.5911 -1.5911 -1.5813 -1.5813 -1.0839 -1.0839 -1.0815 -1.0815 -1.0735 -1.0735 -1.0706 -1.0706 -0.5763 -0.5763 -0.5709 -0.5709 -0.5247 -0.5247 -0.5190 -0.5190 3.2607 3.2607 3.3153 3.3153 3.5455 3.5455 3.5711 3.5711 6.4477 6.4477 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2174 -14.2174 -14.2174 -14.2174 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -5.7436 -5.7436 -5.7436 -5.7436 -3.5981 -3.5981 -3.5981 -3.5981 -3.5584 -3.5584 -3.5584 -3.5584 -2.1879 -2.1879 -2.1879 -2.1879 -1.5865 -1.5865 -1.5865 -1.5865 -1.0827 -1.0827 -1.0827 -1.0827 -1.0720 -1.0720 -1.0720 -1.0720 -0.5732 -0.5732 -0.5732 -0.5732 -0.5215 -0.5215 -0.5215 -0.5215 3.2884 3.2884 3.2884 3.2884 3.5586 3.5586 3.5586 3.5586 6.4493 6.4493 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2174 -14.2174 -14.2174 -14.2174 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -5.7436 -5.7436 -5.7436 -5.7436 -3.5981 -3.5981 -3.5981 -3.5981 -3.5584 -3.5584 -3.5584 -3.5584 -2.1879 -2.1879 -2.1879 -2.1879 -1.5865 -1.5865 -1.5865 -1.5865 -1.0827 -1.0827 -1.0827 -1.0827 -1.0720 -1.0720 -1.0720 -1.0720 -0.5732 -0.5732 -0.5732 -0.5732 -0.5215 -0.5215 -0.5215 -0.5215 3.2884 3.2884 3.2884 3.2884 3.5586 3.5586 3.5586 3.5586 6.4493 6.4493 k = 0.0167 0.0096 0.4649 ( 7668 PWs) bands (ev): -14.2170 -14.2170 -14.2170 -14.2170 -13.5007 -13.5007 -13.5007 -13.5007 -13.5006 -13.5006 -13.5006 -13.5006 -5.7436 -5.7436 -5.7436 -5.7436 -3.5975 -3.5975 -3.5975 -3.5975 -3.5578 -3.5578 -3.5578 -3.5578 -2.1875 -2.1875 -2.1875 -2.1875 -1.5854 -1.5854 -1.5854 -1.5854 -1.0833 -1.0833 -1.0833 -1.0833 -1.0725 -1.0725 -1.0725 -1.0725 -0.5744 -0.5744 -0.5744 -0.5744 -0.5228 -0.5228 -0.5228 -0.5228 3.2884 3.2884 3.2884 3.2884 3.5594 3.5594 3.5594 3.5594 6.4488 6.4488 k = 0.0333 0.0192 0.4649 ( 7656 PWs) bands (ev): -14.2158 -14.2158 -14.2158 -14.2158 -13.5018 -13.5018 -13.5018 -13.5018 -13.5011 -13.5011 -13.5011 -13.5011 -5.7435 -5.7435 -5.7435 -5.7435 -3.5959 -3.5959 -3.5959 -3.5959 -3.5559 -3.5559 -3.5558 -3.5558 -2.1862 -2.1862 -2.1862 -2.1862 -1.5821 -1.5821 -1.5821 -1.5821 -1.0852 -1.0852 -1.0852 -1.0852 -1.0740 -1.0740 -1.0740 -1.0740 -0.5782 -0.5782 -0.5780 -0.5780 -0.5264 -0.5264 -0.5262 -0.5262 3.2884 3.2884 3.2884 3.2884 3.5619 3.5619 3.5619 3.5619 6.4467 6.4468 k = 0.0500 0.0289 0.4649 ( 7662 PWs) bands (ev): -14.2138 -14.2138 -14.2138 -14.2138 -13.5035 -13.5035 -13.5035 -13.5035 -13.5020 -13.5020 -13.5020 -13.5020 -5.7433 -5.7433 -5.7433 -5.7433 -3.5939 -3.5939 -3.5939 -3.5939 -3.5520 -3.5520 -3.5520 -3.5520 -2.1842 -2.1842 -2.1842 -2.1842 -1.5767 -1.5767 -1.5767 -1.5767 -1.0886 -1.0886 -1.0885 -1.0885 -1.0764 -1.0764 -1.0763 -1.0763 -0.5850 -0.5850 -0.5844 -0.5844 -0.5319 -0.5319 -0.5312 -0.5312 3.2884 3.2884 3.2884 3.2884 3.5657 3.5657 3.5658 3.5658 6.4428 6.4434 k = 0.0667 0.0385 0.4649 ( 7666 PWs) bands (ev): -14.2110 -14.2110 -14.2110 -14.2110 -13.5060 -13.5060 -13.5060 -13.5060 -13.5032 -13.5032 -13.5032 -13.5032 -5.7431 -5.7431 -5.7431 -5.7431 -3.5921 -3.5921 -3.5920 -3.5920 -3.5458 -3.5458 -3.5457 -3.5457 -2.1813 -2.1813 -2.1813 -2.1813 -1.5692 -1.5692 -1.5692 -1.5692 -1.0935 -1.0935 -1.0934 -1.0934 -1.0794 -1.0794 -1.0792 -1.0792 -0.5955 -0.5955 -0.5942 -0.5942 -0.5383 -0.5383 -0.5369 -0.5369 3.2884 3.2884 3.2885 3.2885 3.5709 3.5709 3.5710 3.5710 6.4369 6.4370 k = 0.0833 0.0481 0.4649 ( 7646 PWs) bands (ev): -14.2075 -14.2075 -14.2075 -14.2075 -13.5091 -13.5091 -13.5091 -13.5091 -13.5047 -13.5047 -13.5047 -13.5047 -5.7427 -5.7427 -5.7427 -5.7427 -3.5910 -3.5910 -3.5908 -3.5908 -3.5366 -3.5366 -3.5365 -3.5365 -2.1777 -2.1777 -2.1777 -2.1777 -1.5600 -1.5600 -1.5600 -1.5600 -1.1002 -1.1002 -1.1001 -1.1001 -1.0828 -1.0828 -1.0825 -1.0825 -0.6099 -0.6099 -0.6078 -0.6078 -0.5449 -0.5449 -0.5425 -0.5425 3.2885 3.2885 3.2885 3.2885 3.5771 3.5771 3.5772 3.5772 6.4294 6.4294 k = 0.1000 0.0577 0.4649 ( 7644 PWs) bands (ev): -14.2031 -14.2031 -14.2031 -14.2031 -13.5129 -13.5129 -13.5129 -13.5129 -13.5066 -13.5066 -13.5065 -13.5065 -5.7422 -5.7422 -5.7422 -5.7422 -3.5905 -3.5905 -3.5903 -3.5903 -3.5246 -3.5246 -3.5244 -3.5244 -2.1735 -2.1735 -2.1734 -2.1734 -1.5492 -1.5492 -1.5492 -1.5492 -1.1088 -1.1088 -1.1087 -1.1087 -1.0864 -1.0864 -1.0860 -1.0860 -0.6281 -0.6281 -0.6251 -0.6251 -0.5512 -0.5512 -0.5478 -0.5478 3.2886 3.2886 3.2886 3.2886 3.5839 3.5839 3.5841 3.5841 6.4204 6.4204 k = 0.1167 0.0674 0.4649 ( 7648 PWs) bands (ev): -14.1981 -14.1981 -14.1981 -14.1981 -13.5174 -13.5174 -13.5174 -13.5174 -13.5086 -13.5086 -13.5086 -13.5086 -5.7416 -5.7416 -5.7416 -5.7416 -3.5907 -3.5907 -3.5904 -3.5904 -3.5099 -3.5099 -3.5097 -3.5097 -2.1686 -2.1686 -2.1685 -2.1685 -1.5371 -1.5371 -1.5371 -1.5371 -1.1193 -1.1193 -1.1192 -1.1192 -1.0901 -1.0901 -1.0897 -1.0897 -0.6495 -0.6495 -0.6458 -0.6458 -0.5571 -0.5571 -0.5527 -0.5527 3.2886 3.2886 3.2887 3.2887 3.5910 3.5910 3.5913 3.5913 6.4102 6.4102 k = 0.1333 0.0770 0.4649 ( 7640 PWs) bands (ev): -14.1923 -14.1923 -14.1923 -14.1923 -13.5226 -13.5226 -13.5226 -13.5226 -13.5110 -13.5110 -13.5110 -13.5110 -5.7409 -5.7409 -5.7408 -5.7408 -3.5912 -3.5912 -3.5909 -3.5909 -3.4928 -3.4928 -3.4927 -3.4927 -2.1631 -2.1631 -2.1631 -2.1631 -1.5241 -1.5241 -1.5241 -1.5241 -1.1318 -1.1318 -1.1315 -1.1315 -1.0937 -1.0937 -1.0933 -1.0933 -0.6733 -0.6733 -0.6691 -0.6691 -0.5626 -0.5626 -0.5574 -0.5574 3.2887 3.2887 3.2888 3.2888 3.5982 3.5982 3.5986 3.5986 6.3990 6.3990 k = 0.1500 0.0866 0.4649 ( 7656 PWs) bands (ev): -14.1858 -14.1858 -14.1858 -14.1858 -13.5284 -13.5284 -13.5284 -13.5284 -13.5135 -13.5135 -13.5135 -13.5135 -5.7399 -5.7399 -5.7399 -5.7399 -3.5918 -3.5918 -3.5915 -3.5915 -3.4738 -3.4738 -3.4737 -3.4737 -2.1572 -2.1572 -2.1572 -2.1572 -1.5106 -1.5106 -1.5105 -1.5105 -1.1463 -1.1463 -1.1455 -1.1455 -1.0972 -1.0972 -1.0967 -1.0967 -0.6989 -0.6989 -0.6942 -0.6942 -0.5680 -0.5680 -0.5619 -0.5619 3.2888 3.2888 3.2890 3.2890 3.6049 3.6049 3.6055 3.6055 6.3868 6.3868 k = 0.1667 0.0962 0.4649 ( 7670 PWs) bands (ev): -14.1786 -14.1786 -14.1786 -14.1786 -13.5348 -13.5348 -13.5348 -13.5348 -13.5163 -13.5163 -13.5162 -13.5162 -5.7388 -5.7388 -5.7387 -5.7387 -3.5924 -3.5924 -3.5920 -3.5920 -3.4532 -3.4532 -3.4531 -3.4531 -2.1510 -2.1510 -2.1509 -2.1509 -1.4971 -1.4971 -1.4970 -1.4970 -1.1626 -1.1626 -1.1613 -1.1613 -1.1001 -1.1001 -1.0998 -1.0998 -0.7257 -0.7257 -0.7206 -0.7206 -0.5731 -0.5731 -0.5663 -0.5663 3.2889 3.2889 3.2891 3.2891 3.6109 3.6109 3.6116 3.6116 6.3738 6.3738 k = 0.1833 0.1058 0.4649 ( 7670 PWs) bands (ev): -14.1708 -14.1708 -14.1708 -14.1708 -13.5419 -13.5419 -13.5419 -13.5419 -13.5191 -13.5191 -13.5191 -13.5191 -5.7374 -5.7374 -5.7374 -5.7374 -3.5927 -3.5927 -3.5923 -3.5923 -3.4312 -3.4312 -3.4312 -3.4312 -2.1444 -2.1444 -2.1443 -2.1443 -1.4840 -1.4840 -1.4839 -1.4839 -1.1806 -1.1806 -1.1788 -1.1788 -1.1025 -1.1025 -1.1022 -1.1022 -0.7528 -0.7528 -0.7475 -0.7475 -0.5779 -0.5779 -0.5703 -0.5703 3.2890 3.2890 3.2893 3.2893 3.6159 3.6159 3.6168 3.6168 6.3603 6.3603 k = 0.2000 0.1155 0.4649 ( 7674 PWs) bands (ev): -14.1625 -14.1625 -14.1625 -14.1625 -13.5496 -13.5496 -13.5496 -13.5496 -13.5221 -13.5221 -13.5221 -13.5221 -5.7359 -5.7359 -5.7358 -5.7358 -3.5927 -3.5927 -3.5923 -3.5923 -3.4084 -3.4084 -3.4083 -3.4083 -2.1377 -2.1377 -2.1376 -2.1376 -1.4721 -1.4721 -1.4719 -1.4719 -1.2000 -1.2000 -1.1976 -1.1976 -1.1038 -1.1038 -1.1038 -1.1038 -0.7800 -0.7800 -0.7745 -0.7745 -0.5824 -0.5824 -0.5741 -0.5741 3.2891 3.2891 3.2894 3.2894 3.6196 3.6196 3.6207 3.6207 6.3463 6.3463 k = 0.2167 0.1251 0.4649 ( 7664 PWs) bands (ev): -14.1535 -14.1535 -14.1535 -14.1535 -13.5578 -13.5578 -13.5578 -13.5578 -13.5252 -13.5252 -13.5251 -13.5251 -5.7341 -5.7341 -5.7340 -5.7340 -3.5922 -3.5922 -3.5918 -3.5918 -3.3850 -3.3850 -3.3848 -3.3848 -2.1309 -2.1309 -2.1308 -2.1308 -1.4619 -1.4619 -1.4615 -1.4615 -1.2206 -1.2206 -1.2174 -1.2174 -1.1043 -1.1043 -1.1041 -1.1041 -0.8067 -0.8067 -0.8010 -0.8010 -0.5864 -0.5864 -0.5775 -0.5775 3.2892 3.2892 3.2896 3.2896 3.6219 3.6219 3.6231 3.6231 6.3319 6.3319 k = 0.2333 0.1347 0.4649 ( 7672 PWs) bands (ev): -14.1441 -14.1441 -14.1441 -14.1441 -13.5665 -13.5665 -13.5665 -13.5665 -13.5283 -13.5283 -13.5282 -13.5282 -5.7322 -5.7322 -5.7321 -5.7321 -3.5912 -3.5912 -3.5908 -3.5908 -3.3613 -3.3613 -3.3611 -3.3611 -2.1241 -2.1241 -2.1239 -2.1239 -1.4539 -1.4539 -1.4534 -1.4534 -1.2419 -1.2419 -1.2379 -1.2379 -1.1036 -1.1036 -1.1031 -1.1031 -0.8325 -0.8325 -0.8266 -0.8266 -0.5898 -0.5898 -0.5804 -0.5804 3.2892 3.2892 3.2897 3.2897 3.6226 3.6226 3.6240 3.6240 6.3173 6.3173 k = 0.2500 0.1443 0.4649 ( 7664 PWs) bands (ev): -14.1342 -14.1342 -14.1342 -14.1342 -13.5757 -13.5757 -13.5757 -13.5757 -13.5314 -13.5314 -13.5313 -13.5313 -5.7300 -5.7300 -5.7299 -5.7299 -3.5895 -3.5895 -3.5891 -3.5891 -3.3378 -3.3378 -3.3374 -3.3374 -2.1175 -2.1175 -2.1173 -2.1173 -1.4486 -1.4486 -1.4479 -1.4479 -1.2633 -1.2633 -1.2586 -1.2586 -1.1018 -1.1018 -1.1009 -1.1009 -0.8571 -0.8571 -0.8510 -0.8510 -0.5925 -0.5925 -0.5826 -0.5826 3.2892 3.2892 3.2897 3.2897 3.6218 3.6218 3.6233 3.6233 6.3027 6.3027 k = 0.2667 0.1540 0.4649 ( 7668 PWs) bands (ev): -14.1240 -14.1240 -14.1240 -14.1240 -13.5853 -13.5853 -13.5853 -13.5853 -13.5344 -13.5344 -13.5344 -13.5344 -5.7277 -5.7277 -5.7276 -5.7276 -3.5872 -3.5872 -3.5868 -3.5868 -3.3147 -3.3147 -3.3142 -3.3142 -2.1111 -2.1111 -2.1108 -2.1108 -1.4463 -1.4463 -1.4455 -1.4455 -1.2842 -1.2842 -1.2787 -1.2787 -1.0990 -1.0990 -1.0976 -1.0976 -0.8804 -0.8804 -0.8739 -0.8739 -0.5944 -0.5944 -0.5841 -0.5841 3.2891 3.2891 3.2897 3.2897 3.6193 3.6193 3.6210 3.6210 6.2881 6.2881 k = 0.2833 0.1636 0.4649 ( 7660 PWs) bands (ev): -14.1135 -14.1135 -14.1135 -14.1135 -13.5952 -13.5952 -13.5952 -13.5952 -13.5374 -13.5374 -13.5374 -13.5374 -5.7253 -5.7253 -5.7252 -5.7252 -3.5842 -3.5842 -3.5838 -3.5838 -3.2924 -3.2924 -3.2917 -3.2917 -2.1049 -2.1049 -2.1046 -2.1046 -1.4473 -1.4473 -1.4463 -1.4463 -1.3039 -1.3039 -1.2978 -1.2978 -1.0958 -1.0958 -1.0935 -1.0935 -0.9019 -0.9019 -0.8949 -0.8949 -0.5953 -0.5953 -0.5847 -0.5847 3.2889 3.2889 3.2897 3.2897 3.6155 3.6155 3.6173 3.6173 6.2737 6.2737 k = 0.3000 0.1732 0.4649 ( 7664 PWs) bands (ev): -14.1028 -14.1028 -14.1028 -14.1028 -13.6054 -13.6054 -13.6054 -13.6054 -13.5404 -13.5404 -13.5404 -13.5403 -5.7228 -5.7228 -5.7227 -5.7227 -3.5805 -3.5805 -3.5801 -3.5801 -3.2711 -3.2711 -3.2704 -3.2704 -2.0992 -2.0992 -2.0987 -2.0987 -1.4514 -1.4514 -1.4504 -1.4504 -1.3217 -1.3217 -1.3152 -1.3152 -1.0927 -1.0927 -1.0894 -1.0894 -0.9215 -0.9215 -0.9138 -0.9138 -0.5951 -0.5951 -0.5845 -0.5845 3.2887 3.2887 3.2895 3.2895 3.6104 3.6104 3.6122 3.6122 6.2596 6.2596 k = 0.3167 0.1828 0.4649 ( 7662 PWs) bands (ev): -14.0919 -14.0919 -14.0919 -14.0919 -13.6157 -13.6157 -13.6157 -13.6157 -13.5432 -13.5432 -13.5432 -13.5432 -5.7202 -5.7202 -5.7201 -5.7201 -3.5762 -3.5762 -3.5758 -3.5758 -3.2513 -3.2513 -3.2504 -3.2504 -2.0938 -2.0938 -2.0932 -2.0932 -1.4583 -1.4583 -1.4574 -1.4574 -1.3371 -1.3371 -1.3305 -1.3305 -1.0905 -1.0905 -1.0861 -1.0861 -0.9385 -0.9385 -0.9300 -0.9300 -0.5939 -0.5939 -0.5832 -0.5832 3.2883 3.2883 3.2892 3.2892 3.6042 3.6042 3.6061 3.6061 6.2459 6.2459 k = 0.3333 0.1925 0.4649 ( 7666 PWs) bands (ev): -14.0811 -14.0811 -14.0811 -14.0811 -13.6261 -13.6261 -13.6261 -13.6261 -13.5458 -13.5458 -13.5458 -13.5458 -5.7177 -5.7177 -5.7175 -5.7175 -3.5713 -3.5713 -3.5710 -3.5710 -3.2332 -3.2332 -3.2322 -3.2322 -2.0888 -2.0888 -2.0882 -2.0882 -1.4674 -1.4674 -1.4669 -1.4669 -1.3500 -1.3500 -1.3435 -1.3435 -1.0901 -1.0901 -1.0845 -1.0845 -0.9525 -0.9525 -0.9432 -0.9432 -0.5916 -0.5916 -0.5811 -0.5811 3.2878 3.2878 3.2887 3.2887 3.5972 3.5972 3.5991 3.5991 6.2329 6.2329 k = 0.3500 0.2021 0.4649 ( 7652 PWs) bands (ev): -14.0704 -14.0704 -14.0704 -14.0704 -13.6363 -13.6363 -13.6363 -13.6363 -13.5483 -13.5483 -13.5483 -13.5483 -5.7151 -5.7151 -5.7150 -5.7150 -3.5660 -3.5660 -3.5657 -3.5657 -3.2169 -3.2169 -3.2158 -3.2158 -2.0842 -2.0842 -2.0835 -2.0835 -1.4782 -1.4782 -1.4779 -1.4779 -1.3604 -1.3604 -1.3542 -1.3542 -1.0921 -1.0921 -1.0856 -1.0856 -0.9630 -0.9630 -0.9531 -0.9531 -0.5883 -0.5883 -0.5782 -0.5782 3.2872 3.2872 3.2881 3.2881 3.5897 3.5897 3.5915 3.5915 6.2205 6.2205 k = 0.3667 0.2117 0.4649 ( 7658 PWs) bands (ev): -14.0600 -14.0600 -14.0600 -14.0600 -13.6464 -13.6464 -13.6464 -13.6464 -13.5506 -13.5506 -13.5506 -13.5506 -5.7127 -5.7127 -5.7126 -5.7126 -3.5603 -3.5603 -3.5601 -3.5601 -3.2026 -3.2026 -3.2015 -3.2015 -2.0799 -2.0799 -2.0792 -2.0792 -1.4898 -1.4898 -1.4897 -1.4897 -1.3686 -1.3686 -1.3629 -1.3629 -1.0967 -1.0967 -1.0896 -1.0896 -0.9698 -0.9698 -0.9598 -0.9598 -0.5842 -0.5842 -0.5747 -0.5747 3.2865 3.2865 3.2875 3.2875 3.5821 3.5821 3.5838 3.5838 6.2091 6.2091 k = 0.3833 0.2213 0.4649 ( 7654 PWs) bands (ev): -14.0500 -14.0500 -14.0500 -14.0500 -13.6560 -13.6560 -13.6560 -13.6560 -13.5527 -13.5527 -13.5527 -13.5527 -5.7104 -5.7104 -5.7103 -5.7103 -3.5546 -3.5546 -3.5544 -3.5544 -3.1904 -3.1904 -3.1892 -3.1892 -2.0760 -2.0760 -2.0752 -2.0752 -1.5016 -1.5016 -1.5014 -1.5014 -1.3749 -1.3749 -1.3696 -1.3696 -1.1034 -1.1034 -1.0963 -1.0963 -0.9732 -0.9732 -0.9637 -0.9637 -0.5794 -0.5794 -0.5707 -0.5707 3.2857 3.2857 3.2866 3.2866 3.5745 3.5745 3.5761 3.5761 6.1986 6.1986 k = 0.4000 0.2309 0.4649 ( 7654 PWs) bands (ev): -14.0407 -14.0407 -14.0407 -14.0407 -13.6650 -13.6650 -13.6650 -13.6650 -13.5545 -13.5545 -13.5545 -13.5545 -5.7083 -5.7083 -5.7082 -5.7082 -3.5489 -3.5489 -3.5487 -3.5487 -3.1802 -3.1802 -3.1791 -3.1791 -2.0724 -2.0724 -2.0717 -2.0717 -1.5130 -1.5130 -1.5125 -1.5125 -1.3794 -1.3794 -1.3747 -1.3747 -1.1115 -1.1115 -1.1048 -1.1048 -0.9742 -0.9742 -0.9657 -0.9657 -0.5743 -0.5743 -0.5665 -0.5665 3.2849 3.2849 3.2858 3.2858 3.5674 3.5674 3.5687 3.5687 6.1893 6.1893 k = 0.4167 0.2406 0.4649 ( 7644 PWs) bands (ev): -14.0322 -14.0322 -14.0322 -14.0322 -13.6733 -13.6733 -13.6733 -13.6733 -13.5561 -13.5561 -13.5561 -13.5561 -5.7065 -5.7065 -5.7064 -5.7064 -3.5434 -3.5434 -3.5433 -3.5433 -3.1720 -3.1720 -3.1710 -3.1710 -2.0692 -2.0692 -2.0685 -2.0685 -1.5232 -1.5232 -1.5227 -1.5227 -1.3825 -1.3825 -1.3784 -1.3784 -1.1200 -1.1200 -1.1141 -1.1141 -0.9738 -0.9738 -0.9665 -0.9665 -0.5691 -0.5691 -0.5624 -0.5624 3.2840 3.2840 3.2849 3.2849 3.5609 3.5609 3.5620 3.5620 6.1813 6.1813 k = 0.4333 0.2502 0.4649 ( 7636 PWs) bands (ev): -14.0249 -14.0249 -14.0249 -14.0249 -13.6804 -13.6804 -13.6804 -13.6804 -13.5574 -13.5574 -13.5574 -13.5574 -5.7049 -5.7049 -5.7048 -5.7048 -3.5386 -3.5386 -3.5385 -3.5385 -3.1656 -3.1656 -3.1648 -3.1648 -2.0664 -2.0664 -2.0657 -2.0657 -1.5321 -1.5321 -1.5316 -1.5316 -1.3844 -1.3844 -1.3809 -1.3809 -1.1281 -1.1281 -1.1232 -1.1232 -0.9726 -0.9726 -0.9667 -0.9667 -0.5642 -0.5642 -0.5588 -0.5588 3.2832 3.2832 3.2840 3.2840 3.5553 3.5553 3.5562 3.5562 6.1746 6.1746 k = 0.4500 0.2598 0.4649 ( 7628 PWs) bands (ev): -14.0188 -14.0188 -14.0188 -14.0188 -13.6863 -13.6863 -13.6863 -13.6863 -13.5584 -13.5584 -13.5584 -13.5584 -5.7036 -5.7036 -5.7035 -5.7035 -3.5345 -3.5345 -3.5344 -3.5344 -3.1609 -3.1609 -3.1602 -3.1602 -2.0640 -2.0640 -2.0635 -2.0635 -1.5393 -1.5393 -1.5389 -1.5389 -1.3853 -1.3853 -1.3826 -1.3826 -1.1351 -1.1351 -1.1313 -1.1313 -0.9711 -0.9711 -0.9667 -0.9667 -0.5599 -0.5599 -0.5557 -0.5557 3.2826 3.2826 3.2832 3.2832 3.5508 3.5508 3.5515 3.5515 6.1694 6.1694 k = 0.4667 0.2694 0.4649 ( 7628 PWs) bands (ev): -14.0143 -14.0143 -14.0143 -14.0143 -13.6907 -13.6907 -13.6907 -13.6907 -13.5592 -13.5592 -13.5592 -13.5592 -5.7027 -5.7027 -5.7026 -5.7026 -3.5314 -3.5314 -3.5313 -3.5313 -3.1577 -3.1577 -3.1572 -3.1572 -2.0622 -2.0622 -2.0618 -2.0618 -1.5446 -1.5446 -1.5443 -1.5443 -1.3855 -1.3855 -1.3837 -1.3837 -1.1403 -1.1403 -1.1377 -1.1377 -0.9697 -0.9697 -0.9667 -0.9667 -0.5564 -0.5564 -0.5536 -0.5536 3.2821 3.2821 3.2825 3.2825 3.5475 3.5475 3.5479 3.5479 6.1658 6.1658 k = 0.4833 0.2791 0.4649 ( 7630 PWs) bands (ev): -14.0115 -14.0115 -14.0115 -14.0115 -13.6935 -13.6935 -13.6935 -13.6935 -13.5596 -13.5596 -13.5596 -13.5596 -5.7021 -5.7021 -5.7021 -5.7021 -3.5294 -3.5294 -3.5294 -3.5294 -3.1558 -3.1558 -3.1555 -3.1555 -2.0611 -2.0611 -2.0609 -2.0609 -1.5478 -1.5478 -1.5476 -1.5476 -1.3854 -1.3854 -1.3844 -1.3844 -1.1433 -1.1433 -1.1420 -1.1420 -0.9685 -0.9685 -0.9670 -0.9670 -0.5540 -0.5540 -0.5525 -0.5525 3.2818 3.2818 3.2820 3.2820 3.5455 3.5455 3.5457 3.5457 6.1638 6.1638 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0106 -14.0106 -14.0106 -14.0106 -13.6944 -13.6944 -13.6944 -13.6944 -13.5598 -13.5598 -13.5598 -13.5598 -5.7019 -5.7019 -5.7019 -5.7019 -3.5287 -3.5287 -3.5287 -3.5287 -3.1551 -3.1551 -3.1551 -3.1551 -2.0606 -2.0606 -2.0606 -2.0606 -1.5488 -1.5488 -1.5488 -1.5488 -1.3850 -1.3850 -1.3850 -1.3850 -1.1439 -1.1439 -1.1439 -1.1439 -0.9676 -0.9676 -0.9676 -0.9676 -0.5527 -0.5527 -0.5527 -0.5527 3.2818 3.2818 3.2818 3.2818 3.5449 3.5449 3.5449 3.5449 6.1634 6.1634 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0106 -14.0106 -14.0106 -14.0106 -13.6944 -13.6944 -13.6944 -13.6944 -13.5598 -13.5598 -13.5598 -13.5598 -5.7019 -5.7019 -5.7019 -5.7019 -3.5287 -3.5287 -3.5287 -3.5287 -3.1551 -3.1551 -3.1551 -3.1551 -2.0606 -2.0606 -2.0606 -2.0606 -1.5488 -1.5488 -1.5488 -1.5488 -1.3850 -1.3850 -1.3850 -1.3850 -1.1439 -1.1439 -1.1439 -1.1439 -0.9676 -0.9676 -0.9676 -0.9676 -0.5527 -0.5527 -0.5527 -0.5527 3.2818 3.2818 3.2818 3.2818 3.5449 3.5449 3.5449 3.5449 6.1634 6.1634 k = 0.4907 0.3047 0.4649 ( 7632 PWs) bands (ev): -14.0104 -14.0104 -14.0104 -14.0104 -13.6942 -13.6942 -13.6942 -13.6942 -13.5602 -13.5602 -13.5602 -13.5602 -5.7017 -5.7017 -5.7017 -5.7017 -3.5285 -3.5285 -3.5283 -3.5283 -3.1562 -3.1562 -3.1558 -3.1558 -2.0602 -2.0602 -2.0599 -2.0599 -1.5504 -1.5504 -1.5481 -1.5481 -1.3852 -1.3852 -1.3836 -1.3836 -1.1447 -1.1447 -1.1437 -1.1437 -0.9683 -0.9683 -0.9677 -0.9677 -0.5519 -0.5519 -0.5518 -0.5518 3.2819 3.2819 3.2819 3.2819 3.5439 3.5439 3.5439 3.5439 6.1637 6.1637 k = 0.4815 0.3208 0.4649 ( 7630 PWs) bands (ev): -14.0098 -14.0098 -14.0098 -14.0098 -13.6937 -13.6937 -13.6937 -13.6937 -13.5614 -13.5614 -13.5614 -13.5614 -5.7010 -5.7010 -5.7010 -5.7010 -3.5275 -3.5275 -3.5271 -3.5271 -3.1591 -3.1591 -3.1584 -3.1584 -2.0588 -2.0588 -2.0582 -2.0582 -1.5529 -1.5529 -1.5482 -1.5482 -1.3841 -1.3841 -1.3811 -1.3811 -1.1461 -1.1461 -1.1441 -1.1441 -0.9697 -0.9697 -0.9686 -0.9686 -0.5496 -0.5496 -0.5495 -0.5495 3.2822 3.2822 3.2822 3.2822 3.5408 3.5408 3.5408 3.5408 6.1647 6.1647 k = 0.4722 0.3368 0.4649 ( 7630 PWs) bands (ev): -14.0089 -14.0089 -14.0089 -14.0089 -13.6929 -13.6929 -13.6929 -13.6929 -13.5633 -13.5633 -13.5633 -13.5633 -5.6999 -5.6999 -5.6999 -5.6999 -3.5258 -3.5258 -3.5251 -3.5251 -3.1637 -3.1637 -3.1627 -3.1627 -2.0565 -2.0565 -2.0555 -2.0555 -1.5561 -1.5561 -1.5492 -1.5492 -1.3819 -1.3819 -1.3775 -1.3775 -1.1481 -1.1481 -1.1451 -1.1451 -0.9720 -0.9720 -0.9703 -0.9703 -0.5459 -0.5459 -0.5457 -0.5457 3.2827 3.2827 3.2827 3.2827 3.5357 3.5357 3.5358 3.5358 6.1663 6.1663 k = 0.4630 0.3528 0.4649 ( 7638 PWs) bands (ev): -14.0077 -14.0077 -14.0077 -14.0077 -13.6918 -13.6918 -13.6918 -13.6918 -13.5660 -13.5660 -13.5660 -13.5660 -5.6983 -5.6983 -5.6983 -5.6983 -3.5234 -3.5234 -3.5224 -3.5224 -3.1702 -3.1702 -3.1688 -3.1688 -2.0531 -2.0531 -2.0518 -2.0518 -1.5599 -1.5599 -1.5511 -1.5511 -1.3785 -1.3785 -1.3729 -1.3729 -1.1506 -1.1506 -1.1467 -1.1467 -0.9749 -0.9749 -0.9727 -0.9727 -0.5408 -0.5408 -0.5405 -0.5405 3.2834 3.2834 3.2834 3.2834 3.5289 3.5289 3.5290 3.5290 6.1685 6.1686 k = 0.4537 0.3689 0.4649 ( 7634 PWs) bands (ev): -14.0061 -14.0061 -14.0061 -14.0061 -13.6904 -13.6904 -13.6904 -13.6904 -13.5694 -13.5694 -13.5694 -13.5694 -5.6965 -5.6965 -5.6964 -5.6964 -3.5201 -3.5201 -3.5188 -3.5188 -3.1782 -3.1782 -3.1764 -3.1764 -2.0489 -2.0489 -2.0473 -2.0473 -1.5644 -1.5644 -1.5538 -1.5538 -1.3741 -1.3741 -1.3674 -1.3674 -1.1537 -1.1537 -1.1488 -1.1488 -0.9786 -0.9786 -0.9757 -0.9757 -0.5345 -0.5345 -0.5342 -0.5342 3.2842 3.2842 3.2843 3.2843 3.5205 3.5205 3.5206 3.5206 6.1714 6.1714 k = 0.4444 0.3849 0.4649 ( 7630 PWs) bands (ev): -14.0042 -14.0042 -14.0042 -14.0042 -13.6886 -13.6886 -13.6886 -13.6886 -13.5735 -13.5735 -13.5735 -13.5735 -5.6943 -5.6943 -5.6942 -5.6942 -3.5159 -3.5159 -3.5144 -3.5144 -3.1878 -3.1878 -3.1857 -3.1857 -2.0440 -2.0440 -2.0419 -2.0419 -1.5694 -1.5694 -1.5571 -1.5571 -1.3686 -1.3686 -1.3610 -1.3610 -1.1574 -1.1574 -1.1514 -1.1514 -0.9828 -0.9828 -0.9793 -0.9793 -0.5273 -0.5273 -0.5269 -0.5269 3.2852 3.2852 3.2853 3.2853 3.5107 3.5107 3.5108 3.5108 6.1748 6.1748 k = 0.4352 0.4009 0.4649 ( 7632 PWs) bands (ev): -14.0020 -14.0020 -14.0020 -14.0020 -13.6865 -13.6865 -13.6865 -13.6865 -13.5782 -13.5782 -13.5782 -13.5782 -5.6918 -5.6918 -5.6918 -5.6918 -3.5108 -3.5108 -3.5090 -3.5090 -3.1988 -3.1988 -3.1963 -3.1963 -2.0383 -2.0383 -2.0359 -2.0359 -1.5749 -1.5749 -1.5611 -1.5611 -1.3622 -1.3622 -1.3539 -1.3539 -1.1616 -1.1616 -1.1546 -1.1546 -0.9875 -0.9875 -0.9833 -0.9833 -0.5193 -0.5193 -0.5189 -0.5189 3.2863 3.2863 3.2864 3.2864 3.4999 3.4999 3.5000 3.5000 6.1787 6.1787 k = 0.4259 0.4170 0.4649 ( 7644 PWs) bands (ev): -13.9996 -13.9996 -13.9996 -13.9996 -13.6842 -13.6842 -13.6842 -13.6842 -13.5835 -13.5835 -13.5835 -13.5835 -5.6893 -5.6893 -5.6892 -5.6892 -3.5048 -3.5048 -3.5025 -3.5025 -3.2111 -3.2111 -3.2081 -3.2081 -2.0321 -2.0321 -2.0293 -2.0293 -1.5807 -1.5807 -1.5656 -1.5656 -1.3550 -1.3550 -1.3462 -1.3462 -1.1664 -1.1664 -1.1584 -1.1584 -0.9926 -0.9926 -0.9877 -0.9877 -0.5108 -0.5108 -0.5104 -0.5104 3.2875 3.2875 3.2876 3.2876 3.4884 3.4884 3.4885 3.4885 6.1831 6.1833 k = 0.4167 0.4330 0.4649 ( 7656 PWs) bands (ev): -13.9971 -13.9971 -13.9971 -13.9971 -13.6815 -13.6815 -13.6815 -13.6815 -13.5892 -13.5892 -13.5892 -13.5892 -5.6866 -5.6866 -5.6866 -5.6866 -3.4977 -3.4977 -3.4950 -3.4950 -3.2246 -3.2246 -3.2211 -3.2211 -2.0255 -2.0255 -2.0224 -2.0224 -1.5868 -1.5868 -1.5706 -1.5706 -1.3471 -1.3471 -1.3378 -1.3378 -1.1718 -1.1718 -1.1628 -1.1628 -0.9978 -0.9978 -0.9922 -0.9922 -0.5021 -0.5021 -0.5017 -0.5017 3.2888 3.2888 3.2889 3.2889 3.4764 3.4764 3.4766 3.4766 6.1878 6.1878 k = 0.4074 0.4491 0.4649 ( 7644 PWs) bands (ev): -13.9944 -13.9944 -13.9944 -13.9944 -13.6786 -13.6786 -13.6786 -13.6786 -13.5954 -13.5954 -13.5954 -13.5954 -5.6839 -5.6839 -5.6839 -5.6839 -3.4896 -3.4896 -3.4864 -3.4864 -3.2391 -3.2391 -3.2351 -3.2351 -2.0187 -2.0187 -2.0151 -2.0151 -1.5931 -1.5931 -1.5758 -1.5758 -1.3385 -1.3385 -1.3290 -1.3290 -1.1779 -1.1779 -1.1678 -1.1678 -1.0031 -1.0031 -0.9967 -0.9967 -0.4934 -0.4934 -0.4930 -0.4930 3.2901 3.2901 3.2903 3.2903 3.4644 3.4644 3.4646 3.4646 6.1928 6.1929 k = 0.3981 0.4651 0.4649 ( 7644 PWs) bands (ev): -13.9917 -13.9917 -13.9917 -13.9917 -13.6754 -13.6754 -13.6754 -13.6754 -13.6019 -13.6019 -13.6019 -13.6019 -5.6813 -5.6813 -5.6813 -5.6813 -3.4804 -3.4804 -3.4766 -3.4766 -3.2545 -3.2545 -3.2498 -3.2498 -2.0118 -2.0118 -2.0078 -2.0078 -1.5993 -1.5993 -1.5811 -1.5811 -1.3293 -1.3293 -1.3197 -1.3197 -1.1847 -1.1847 -1.1735 -1.1735 -1.0082 -1.0082 -1.0011 -1.0011 -0.4849 -0.4849 -0.4846 -0.4846 3.2914 3.2914 3.2916 3.2916 3.4528 3.4528 3.4530 3.4530 6.1980 6.1980 k = 0.3889 0.4811 0.4649 ( 7644 PWs) bands (ev): -13.9890 -13.9890 -13.9890 -13.9890 -13.6719 -13.6719 -13.6719 -13.6719 -13.6086 -13.6086 -13.6086 -13.6086 -5.6788 -5.6788 -5.6788 -5.6788 -3.4702 -3.4702 -3.4657 -3.4657 -3.2705 -3.2705 -3.2650 -3.2650 -2.0050 -2.0050 -2.0007 -2.0007 -1.6055 -1.6055 -1.5865 -1.5865 -1.3196 -1.3196 -1.3100 -1.3100 -1.1922 -1.1922 -1.1800 -1.1800 -1.0130 -1.0130 -1.0052 -1.0052 -0.4770 -0.4770 -0.4767 -0.4767 3.2927 3.2927 3.2929 3.2929 3.4418 3.4418 3.4420 3.4420 6.2033 6.2033 k = 0.3796 0.4972 0.4649 ( 7656 PWs) bands (ev): -13.9864 -13.9864 -13.9864 -13.9864 -13.6682 -13.6682 -13.6682 -13.6682 -13.6154 -13.6154 -13.6154 -13.6154 -5.6766 -5.6766 -5.6766 -5.6766 -3.4592 -3.4592 -3.4536 -3.4536 -3.2871 -3.2871 -3.2805 -3.2805 -1.9987 -1.9987 -1.9940 -1.9940 -1.6114 -1.6114 -1.5916 -1.5916 -1.3094 -1.3094 -1.3000 -1.3000 -1.2005 -1.2005 -1.1873 -1.1873 -1.0173 -1.0173 -1.0089 -1.0089 -0.4698 -0.4698 -0.4695 -0.4695 3.2938 3.2938 3.2941 3.2941 3.4318 3.4318 3.4321 3.4321 6.2084 6.2084 k = 0.3704 0.5132 0.4649 ( 7664 PWs) bands (ev): -13.9840 -13.9840 -13.9840 -13.9840 -13.6643 -13.6643 -13.6643 -13.6643 -13.6221 -13.6221 -13.6221 -13.6221 -5.6747 -5.6747 -5.6746 -5.6746 -3.4474 -3.4474 -3.4403 -3.4403 -3.3041 -3.3041 -3.2961 -3.2961 -1.9930 -1.9930 -1.9879 -1.9879 -1.6167 -1.6167 -1.5964 -1.5964 -1.2989 -1.2989 -1.2899 -1.2899 -1.2096 -1.2096 -1.1953 -1.1953 -1.0209 -1.0209 -1.0121 -1.0121 -0.4637 -0.4637 -0.4633 -0.4633 3.2949 3.2949 3.2951 3.2951 3.4231 3.4231 3.4234 3.4234 6.2132 6.2132 k = 0.3611 0.5292 0.4649 ( 7672 PWs) bands (ev): -13.9820 -13.9820 -13.9820 -13.9820 -13.6602 -13.6602 -13.6602 -13.6602 -13.6287 -13.6287 -13.6287 -13.6287 -5.6731 -5.6731 -5.6731 -5.6731 -3.4353 -3.4353 -3.4261 -3.4261 -3.3213 -3.3213 -3.3111 -3.3111 -1.9881 -1.9881 -1.9827 -1.9827 -1.6213 -1.6213 -1.6005 -1.6005 -1.2880 -1.2880 -1.2798 -1.2798 -1.2195 -1.2195 -1.2039 -1.2039 -1.0238 -1.0238 -1.0145 -1.0145 -0.4586 -0.4586 -0.4583 -0.4583 3.2957 3.2957 3.2960 3.2960 3.4160 3.4160 3.4163 3.4163 6.2173 6.2173 k = 0.3519 0.5453 0.4649 ( 7648 PWs) bands (ev): -13.9803 -13.9803 -13.9803 -13.9803 -13.6559 -13.6559 -13.6558 -13.6558 -13.6349 -13.6349 -13.6349 -13.6349 -5.6719 -5.6719 -5.6719 -5.6719 -3.4237 -3.4237 -3.4112 -3.4112 -3.3383 -3.3383 -3.3246 -3.3246 -1.9844 -1.9844 -1.9787 -1.9787 -1.6249 -1.6249 -1.6037 -1.6037 -1.2767 -1.2767 -1.2701 -1.2701 -1.2301 -1.2301 -1.2126 -1.2126 -1.0258 -1.0258 -1.0163 -1.0163 -0.4548 -0.4548 -0.4546 -0.4546 3.2963 3.2963 3.2966 3.2966 3.4108 3.4108 3.4111 3.4111 6.2204 6.2204 k = 0.3426 0.5613 0.4649 ( 7648 PWs) bands (ev): -13.9793 -13.9793 -13.9793 -13.9793 -13.6515 -13.6515 -13.6515 -13.6515 -13.6405 -13.6405 -13.6405 -13.6405 -5.6712 -5.6712 -5.6712 -5.6712 -3.4146 -3.4146 -3.3964 -3.3964 -3.3543 -3.3543 -3.3350 -3.3350 -1.9821 -1.9821 -1.9762 -1.9762 -1.6272 -1.6272 -1.6058 -1.6058 -1.2652 -1.2652 -1.2619 -1.2619 -1.2413 -1.2413 -1.2203 -1.2203 -1.0271 -1.0271 -1.0174 -1.0174 -0.4525 -0.4525 -0.4523 -0.4523 3.2967 3.2967 3.2970 3.2970 3.4076 3.4076 3.4079 3.4079 6.2221 6.2221 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9789 -13.9789 -13.9789 -13.9789 -13.6485 -13.6485 -13.6485 -13.6485 -13.6440 -13.6440 -13.6439 -13.6439 -5.6710 -5.6710 -5.6709 -5.6709 -3.4108 -3.4108 -3.3873 -3.3873 -3.3637 -3.3637 -3.3391 -3.3391 -1.9812 -1.9812 -1.9753 -1.9753 -1.6281 -1.6281 -1.6065 -1.6065 -1.2582 -1.2582 -1.2552 -1.2552 -1.2513 -1.2513 -1.2238 -1.2238 -1.0274 -1.0274 -1.0177 -1.0177 -0.4517 -0.4517 -0.4515 -0.4515 3.2968 3.2968 3.2971 3.2971 3.4065 3.4065 3.4068 3.4068 6.2225 6.2225 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9789 -13.9789 -13.9789 -13.9789 -13.6485 -13.6485 -13.6485 -13.6485 -13.6440 -13.6440 -13.6439 -13.6439 -5.6710 -5.6710 -5.6709 -5.6709 -3.4108 -3.4108 -3.3873 -3.3873 -3.3637 -3.3637 -3.3391 -3.3391 -1.9812 -1.9812 -1.9753 -1.9753 -1.6281 -1.6281 -1.6065 -1.6065 -1.2582 -1.2582 -1.2552 -1.2552 -1.2513 -1.2513 -1.2238 -1.2238 -1.0274 -1.0274 -1.0177 -1.0177 -0.4517 -0.4517 -0.4515 -0.4515 3.2968 3.2968 3.2971 3.2971 3.4065 3.4065 3.4068 3.4068 6.2225 6.2225 k = 0.3238 0.5609 0.4649 ( 7654 PWs) bands (ev): -13.9793 -13.9793 -13.9793 -13.9793 -13.6513 -13.6513 -13.6513 -13.6513 -13.6406 -13.6406 -13.6406 -13.6406 -5.6712 -5.6712 -5.6712 -5.6712 -3.4149 -3.4149 -3.3969 -3.3969 -3.3538 -3.3538 -3.3347 -3.3347 -1.9821 -1.9821 -1.9763 -1.9763 -1.6271 -1.6271 -1.6057 -1.6057 -1.2658 -1.2658 -1.2622 -1.2622 -1.2407 -1.2407 -1.2199 -1.2199 -1.0271 -1.0271 -1.0174 -1.0174 -0.4526 -0.4526 -0.4523 -0.4523 3.2967 3.2967 3.2970 3.2970 3.4076 3.4076 3.4080 3.4080 6.2224 6.2224 k = 0.3143 0.5444 0.4649 ( 7654 PWs) bands (ev): -13.9807 -13.9807 -13.9807 -13.9807 -13.6547 -13.6547 -13.6547 -13.6547 -13.6356 -13.6356 -13.6356 -13.6356 -5.6720 -5.6720 -5.6720 -5.6720 -3.4250 -3.4250 -3.4128 -3.4128 -3.3370 -3.3370 -3.3237 -3.3237 -1.9848 -1.9848 -1.9792 -1.9792 -1.6243 -1.6243 -1.6031 -1.6031 -1.2782 -1.2782 -1.2713 -1.2713 -1.2282 -1.2282 -1.2109 -1.2109 -1.0259 -1.0259 -1.0164 -1.0164 -0.4551 -0.4551 -0.4548 -0.4548 3.2964 3.2964 3.2967 3.2967 3.4111 3.4111 3.4114 3.4114 6.2226 6.2226 k = 0.3048 0.5279 0.4649 ( 7654 PWs) bands (ev): -13.9832 -13.9832 -13.9832 -13.9832 -13.6572 -13.6572 -13.6572 -13.6572 -13.6303 -13.6303 -13.6303 -13.6303 -5.6733 -5.6733 -5.6733 -5.6733 -3.4380 -3.4380 -3.4292 -3.4292 -3.3193 -3.3193 -3.3094 -3.3094 -1.9892 -1.9892 -1.9839 -1.9839 -1.6195 -1.6195 -1.5988 -1.5988 -1.2906 -1.2906 -1.2822 -1.2822 -1.2155 -1.2155 -1.1999 -1.1999 -1.0241 -1.0241 -1.0148 -1.0148 -0.4593 -0.4593 -0.4590 -0.4590 3.2960 3.2960 3.2963 3.2963 3.4166 3.4166 3.4170 3.4170 6.2238 6.2238 k = 0.2952 0.5114 0.4649 ( 7646 PWs) bands (ev): -13.9867 -13.9867 -13.9867 -13.9867 -13.6586 -13.6586 -13.6586 -13.6586 -13.6249 -13.6249 -13.6248 -13.6248 -5.6751 -5.6751 -5.6751 -5.6751 -3.4521 -3.4521 -3.4454 -3.4454 -3.3017 -3.3017 -3.2940 -3.2940 -1.9952 -1.9952 -1.9902 -1.9902 -1.6129 -1.6129 -1.5927 -1.5927 -1.3025 -1.3025 -1.2933 -1.2933 -1.2027 -1.2027 -1.1883 -1.1883 -1.0217 -1.0217 -1.0127 -1.0127 -0.4651 -0.4651 -0.4648 -0.4648 3.2956 3.2956 3.2958 3.2958 3.4243 3.4243 3.4246 3.4246 6.2266 6.2266 k = 0.2857 0.4949 0.4649 ( 7654 PWs) bands (ev): -13.9914 -13.9914 -13.9914 -13.9914 -13.6588 -13.6588 -13.6588 -13.6588 -13.6193 -13.6193 -13.6193 -13.6193 -5.6773 -5.6773 -5.6773 -5.6773 -3.4663 -3.4663 -3.4611 -3.4611 -3.2850 -3.2850 -3.2787 -3.2787 -2.0024 -2.0024 -1.9979 -1.9979 -1.6045 -1.6045 -1.5849 -1.5849 -1.3137 -1.3137 -1.3042 -1.3042 -1.1899 -1.1899 -1.1763 -1.1763 -1.0189 -1.0189 -1.0102 -1.0102 -0.4723 -0.4723 -0.4720 -0.4720 3.2951 3.2951 3.2954 3.2954 3.4337 3.4337 3.4340 3.4340 6.2310 6.2310 k = 0.2762 0.4784 0.4649 ( 7644 PWs) bands (ev): -13.9971 -13.9971 -13.9971 -13.9971 -13.6578 -13.6578 -13.6578 -13.6578 -13.6136 -13.6136 -13.6136 -13.6136 -5.6800 -5.6800 -5.6799 -5.6799 -3.4804 -3.4804 -3.4761 -3.4761 -3.2696 -3.2696 -3.2643 -3.2643 -2.0106 -2.0106 -2.0065 -2.0065 -1.5946 -1.5946 -1.5757 -1.5757 -1.3240 -1.3240 -1.3143 -1.3143 -1.1772 -1.1772 -1.1643 -1.1643 -1.0155 -1.0155 -1.0073 -1.0073 -0.4808 -0.4808 -0.4804 -0.4804 3.2946 3.2946 3.2949 3.2949 3.4448 3.4448 3.4451 3.4451 6.2372 6.2372 k = 0.2667 0.4619 0.4649 ( 7648 PWs) bands (ev): -14.0039 -14.0039 -14.0039 -14.0039 -13.6556 -13.6556 -13.6556 -13.6556 -13.6079 -13.6079 -13.6079 -13.6079 -5.6830 -5.6830 -5.6829 -5.6829 -3.4939 -3.4939 -3.4904 -3.4904 -3.2559 -3.2559 -3.2514 -3.2514 -2.0194 -2.0194 -2.0157 -2.0157 -1.5833 -1.5833 -1.5652 -1.5652 -1.3329 -1.3329 -1.3234 -1.3234 -1.1647 -1.1647 -1.1526 -1.1526 -1.0117 -1.0117 -1.0040 -1.0040 -0.4904 -0.4904 -0.4899 -0.4899 3.2942 3.2942 3.2945 3.2945 3.4574 3.4574 3.4577 3.4577 6.2449 6.2449 k = 0.2571 0.4454 0.4649 ( 7656 PWs) bands (ev): -14.0117 -14.0117 -14.0117 -14.0117 -13.6524 -13.6524 -13.6524 -13.6524 -13.6021 -13.6021 -13.6021 -13.6021 -5.6863 -5.6863 -5.6863 -5.6863 -3.5068 -3.5068 -3.5038 -3.5038 -3.2445 -3.2445 -3.2407 -3.2407 -2.0284 -2.0284 -2.0252 -2.0252 -1.5709 -1.5709 -1.5537 -1.5537 -1.3404 -1.3404 -1.3310 -1.3310 -1.1527 -1.1527 -1.1414 -1.1414 -1.0073 -1.0073 -1.0004 -1.0004 -0.5007 -0.5007 -0.5001 -0.5001 3.2938 3.2938 3.2941 3.2941 3.4711 3.4711 3.4714 3.4714 6.2540 6.2540 k = 0.2476 0.4289 0.4649 ( 7652 PWs) bands (ev): -14.0203 -14.0203 -14.0203 -14.0203 -13.6482 -13.6482 -13.6482 -13.6482 -13.5963 -13.5963 -13.5963 -13.5963 -5.6899 -5.6899 -5.6898 -5.6898 -3.5189 -3.5189 -3.5163 -3.5163 -3.2358 -3.2358 -3.2324 -3.2324 -2.0375 -2.0375 -2.0347 -2.0347 -1.5575 -1.5575 -1.5412 -1.5412 -1.3461 -1.3461 -1.3370 -1.3370 -1.1413 -1.1413 -1.1310 -1.1310 -1.0022 -1.0022 -0.9962 -0.9962 -0.5115 -0.5115 -0.5109 -0.5109 3.2935 3.2935 3.2938 3.2938 3.4857 3.4857 3.4860 3.4860 6.2641 6.2641 k = 0.2381 0.4124 0.4649 ( 7660 PWs) bands (ev): -14.0296 -14.0296 -14.0296 -14.0296 -13.6431 -13.6431 -13.6431 -13.6431 -13.5905 -13.5905 -13.5905 -13.5905 -5.6936 -5.6936 -5.6936 -5.6936 -3.5302 -3.5302 -3.5279 -3.5279 -3.2301 -3.2301 -3.2271 -3.2271 -2.0463 -2.0463 -2.0439 -2.0439 -1.5433 -1.5433 -1.5281 -1.5281 -1.3498 -1.3498 -1.3412 -1.3412 -1.1310 -1.1310 -1.1218 -1.1218 -0.9963 -0.9963 -0.9913 -0.9913 -0.5225 -0.5225 -0.5217 -0.5217 3.2931 3.2931 3.2934 3.2934 3.5009 3.5009 3.5012 3.5012 6.2748 6.2748 k = 0.2286 0.3959 0.4649 ( 7664 PWs) bands (ev): -14.0395 -14.0395 -14.0395 -14.0395 -13.6372 -13.6372 -13.6372 -13.6372 -13.5847 -13.5847 -13.5847 -13.5847 -5.6975 -5.6975 -5.6975 -5.6975 -3.5405 -3.5405 -3.5386 -3.5386 -3.2276 -3.2276 -3.2250 -3.2250 -2.0547 -2.0547 -2.0526 -2.0526 -1.5286 -1.5286 -1.5145 -1.5145 -1.3514 -1.3514 -1.3435 -1.3435 -1.1220 -1.1220 -1.1141 -1.1141 -0.9891 -0.9891 -0.9854 -0.9854 -0.5332 -0.5332 -0.5324 -0.5324 3.2928 3.2928 3.2931 3.2931 3.5164 3.5164 3.5167 3.5167 6.2854 6.2854 k = 0.2190 0.3794 0.4649 ( 7662 PWs) bands (ev): -14.0499 -14.0499 -14.0499 -14.0499 -13.6307 -13.6307 -13.6307 -13.6307 -13.5790 -13.5790 -13.5790 -13.5790 -5.7014 -5.7014 -5.7014 -5.7014 -3.5499 -3.5499 -3.5482 -3.5482 -3.2286 -3.2286 -3.2263 -3.2263 -2.0626 -2.0626 -2.0609 -2.0609 -1.5135 -1.5135 -1.5008 -1.5008 -1.3508 -1.3508 -1.3437 -1.3437 -1.1146 -1.1146 -1.1082 -1.1082 -0.9805 -0.9805 -0.9782 -0.9782 -0.5435 -0.5435 -0.5426 -0.5426 3.2925 3.2925 3.2928 3.2928 3.5318 3.5318 3.5321 3.5321 6.2952 6.2952 k = 0.2095 0.3629 0.4649 ( 7666 PWs) bands (ev): -14.0606 -14.0606 -14.0606 -14.0606 -13.6236 -13.6236 -13.6236 -13.6236 -13.5733 -13.5733 -13.5733 -13.5733 -5.7053 -5.7053 -5.7053 -5.7053 -3.5584 -3.5584 -3.5569 -3.5569 -3.2331 -3.2331 -3.2311 -3.2311 -2.0702 -2.0702 -2.0687 -2.0687 -1.4985 -1.4985 -1.4873 -1.4873 -1.3477 -1.3477 -1.3416 -1.3416 -1.1093 -1.1093 -1.1043 -1.1043 -0.9702 -0.9702 -0.9693 -0.9693 -0.5529 -0.5529 -0.5519 -0.5519 3.2922 3.2922 3.2925 3.2925 3.5468 3.5468 3.5471 3.5471 6.3037 6.3037 k = 0.2000 0.3464 0.4649 ( 7656 PWs) bands (ev): -14.0715 -14.0715 -14.0715 -14.0715 -13.6162 -13.6162 -13.6162 -13.6162 -13.5678 -13.5678 -13.5678 -13.5678 -5.7092 -5.7092 -5.7092 -5.7092 -3.5658 -3.5658 -3.5645 -3.5645 -3.2410 -3.2410 -3.2392 -3.2392 -2.0773 -2.0773 -2.0761 -2.0761 -1.4840 -1.4840 -1.4745 -1.4745 -1.3421 -1.3421 -1.3372 -1.3372 -1.1060 -1.1060 -1.1023 -1.1023 -0.9584 -0.9584 -0.9580 -0.9580 -0.5613 -0.5613 -0.5601 -0.5601 3.2919 3.2919 3.2921 3.2921 3.5611 3.5611 3.5614 3.5614 6.3107 6.3108 k = 0.1905 0.3299 0.4649 ( 7664 PWs) bands (ev): -14.0825 -14.0825 -14.0825 -14.0825 -13.6084 -13.6084 -13.6084 -13.6084 -13.5623 -13.5623 -13.5623 -13.5623 -5.7130 -5.7130 -5.7130 -5.7130 -3.5723 -3.5723 -3.5711 -3.5711 -3.2521 -3.2521 -3.2505 -3.2505 -2.0842 -2.0842 -2.0831 -2.0831 -1.4708 -1.4708 -1.4632 -1.4632 -1.3336 -1.3336 -1.3301 -1.3301 -1.1046 -1.1046 -1.1022 -1.1022 -0.9455 -0.9455 -0.9439 -0.9439 -0.5683 -0.5683 -0.5670 -0.5670 3.2916 3.2916 3.2918 3.2918 3.5743 3.5743 3.5746 3.5746 6.3169 6.3169 k = 0.1810 0.3134 0.4649 ( 7652 PWs) bands (ev): -14.0935 -14.0935 -14.0935 -14.0935 -13.6004 -13.6004 -13.6004 -13.6004 -13.5569 -13.5569 -13.5569 -13.5569 -5.7167 -5.7167 -5.7166 -5.7166 -3.5779 -3.5779 -3.5768 -3.5768 -3.2661 -3.2661 -3.2647 -3.2647 -2.0909 -2.0909 -2.0900 -2.0900 -1.4598 -1.4598 -1.4539 -1.4539 -1.3223 -1.3223 -1.3202 -1.3202 -1.1048 -1.1048 -1.1033 -1.1033 -0.9304 -0.9304 -0.9280 -0.9280 -0.5739 -0.5739 -0.5725 -0.5725 3.2913 3.2913 3.2915 3.2915 3.5862 3.5862 3.5865 3.5865 6.3227 6.3229 k = 0.1714 0.2969 0.4649 ( 7652 PWs) bands (ev): -14.1044 -14.1044 -14.1044 -14.1044 -13.5923 -13.5923 -13.5923 -13.5923 -13.5517 -13.5517 -13.5517 -13.5517 -5.7201 -5.7201 -5.7201 -5.7201 -3.5825 -3.5825 -3.5815 -3.5815 -3.2827 -3.2827 -3.2815 -3.2815 -2.0975 -2.0975 -2.0968 -2.0968 -1.4516 -1.4516 -1.4475 -1.4475 -1.3082 -1.3082 -1.3073 -1.3073 -1.1060 -1.1060 -1.1052 -1.1052 -0.9133 -0.9133 -0.9103 -0.9103 -0.5781 -0.5781 -0.5766 -0.5766 3.2910 3.2910 3.2912 3.2912 3.5966 3.5966 3.5968 3.5968 6.3285 6.3286 k = 0.1619 0.2804 0.4649 ( 7664 PWs) bands (ev): -14.1151 -14.1151 -14.1151 -14.1151 -13.5842 -13.5842 -13.5842 -13.5842 -13.5467 -13.5467 -13.5467 -13.5467 -5.7234 -5.7234 -5.7233 -5.7233 -3.5862 -3.5862 -3.5853 -3.5853 -3.3014 -3.3014 -3.3004 -3.3004 -2.1042 -2.1042 -2.1036 -2.1036 -1.4469 -1.4469 -1.4442 -1.4442 -1.2917 -1.2917 -1.2916 -1.2916 -1.1076 -1.1076 -1.1073 -1.1073 -0.8943 -0.8943 -0.8909 -0.8909 -0.5807 -0.5807 -0.5792 -0.5792 3.2907 3.2907 3.2909 3.2909 3.6051 3.6051 3.6053 3.6053 6.3343 6.3344 k = 0.1524 0.2639 0.4649 ( 7662 PWs) bands (ev): -14.1256 -14.1256 -14.1256 -14.1256 -13.5761 -13.5761 -13.5761 -13.5761 -13.5418 -13.5418 -13.5418 -13.5418 -5.7264 -5.7264 -5.7263 -5.7263 -3.5890 -3.5890 -3.5883 -3.5883 -3.3218 -3.3218 -3.3209 -3.3209 -2.1109 -2.1109 -2.1105 -2.1105 -1.4459 -1.4459 -1.4442 -1.4442 -1.2737 -1.2737 -1.2731 -1.2731 -1.1091 -1.1091 -1.1090 -1.1090 -0.8735 -0.8735 -0.8700 -0.8700 -0.5820 -0.5820 -0.5804 -0.5804 3.2904 3.2904 3.2906 3.2906 3.6116 3.6116 3.6119 3.6119 6.3408 6.3413 k = 0.1429 0.2474 0.4649 ( 7670 PWs) bands (ev): -14.1357 -14.1357 -14.1357 -14.1357 -13.5682 -13.5682 -13.5682 -13.5682 -13.5371 -13.5371 -13.5371 -13.5371 -5.7291 -5.7291 -5.7291 -5.7291 -3.5911 -3.5911 -3.5905 -3.5905 -3.3435 -3.3435 -3.3427 -3.3427 -2.1177 -2.1177 -2.1174 -2.1174 -1.4484 -1.4484 -1.4474 -1.4474 -1.2543 -1.2543 -1.2533 -1.2533 -1.1102 -1.1102 -1.1099 -1.1099 -0.8510 -0.8510 -0.8475 -0.8475 -0.5820 -0.5820 -0.5804 -0.5804 3.2901 3.2901 3.2903 3.2903 3.6162 3.6162 3.6164 3.6164 6.3478 6.3480 k = 0.1333 0.2309 0.4649 ( 7664 PWs) bands (ev): -14.1454 -14.1454 -14.1454 -14.1454 -13.5605 -13.5605 -13.5605 -13.5605 -13.5327 -13.5327 -13.5327 -13.5327 -5.7316 -5.7316 -5.7316 -5.7316 -3.5925 -3.5925 -3.5919 -3.5919 -3.3660 -3.3660 -3.3653 -3.3653 -2.1246 -2.1246 -2.1244 -2.1244 -1.4541 -1.4541 -1.4535 -1.4535 -1.2341 -1.2341 -1.2332 -1.2332 -1.1105 -1.1105 -1.1099 -1.1099 -0.8270 -0.8270 -0.8236 -0.8236 -0.5809 -0.5809 -0.5793 -0.5793 3.2898 3.2898 3.2900 3.2900 3.6186 3.6186 3.6188 3.6188 6.3553 6.3555 k = 0.1238 0.2144 0.4649 ( 7660 PWs) bands (ev): -14.1547 -14.1547 -14.1547 -14.1547 -13.5530 -13.5530 -13.5530 -13.5530 -13.5285 -13.5285 -13.5285 -13.5285 -5.7338 -5.7338 -5.7338 -5.7338 -3.5932 -3.5932 -3.5927 -3.5927 -3.3889 -3.3889 -3.3883 -3.3883 -2.1315 -2.1315 -2.1313 -2.1313 -1.4625 -1.4625 -1.4622 -1.4622 -1.2140 -1.2140 -1.2132 -1.2132 -1.1097 -1.1097 -1.1090 -1.1090 -0.8017 -0.8017 -0.7986 -0.7986 -0.5789 -0.5789 -0.5773 -0.5773 3.2896 3.2896 3.2898 3.2898 3.6191 3.6191 3.6192 3.6192 6.3635 6.3636 k = 0.1143 0.1979 0.4649 ( 7656 PWs) bands (ev): -14.1635 -14.1635 -14.1635 -14.1635 -13.5459 -13.5459 -13.5459 -13.5459 -13.5245 -13.5245 -13.5245 -13.5245 -5.7357 -5.7357 -5.7357 -5.7357 -3.5934 -3.5934 -3.5930 -3.5930 -3.4117 -3.4117 -3.4111 -3.4111 -2.1384 -2.1384 -2.1382 -2.1382 -1.4731 -1.4731 -1.4729 -1.4729 -1.1945 -1.1945 -1.1939 -1.1939 -1.1079 -1.1079 -1.1072 -1.1072 -0.7755 -0.7755 -0.7726 -0.7726 -0.5761 -0.5761 -0.5745 -0.5745 3.2894 3.2894 3.2895 3.2895 3.6176 3.6176 3.6178 3.6178 6.3721 6.3722 k = 0.1048 0.1815 0.4649 ( 7656 PWs) bands (ev): -14.1717 -14.1717 -14.1717 -14.1717 -13.5391 -13.5391 -13.5391 -13.5391 -13.5208 -13.5208 -13.5208 -13.5208 -5.7373 -5.7373 -5.7373 -5.7373 -3.5932 -3.5932 -3.5928 -3.5928 -3.4340 -3.4340 -3.4335 -3.4335 -2.1451 -2.1451 -2.1450 -2.1450 -1.4852 -1.4852 -1.4851 -1.4851 -1.1760 -1.1760 -1.1757 -1.1757 -1.1053 -1.1053 -1.1045 -1.1045 -0.7487 -0.7487 -0.7462 -0.7462 -0.5726 -0.5726 -0.5711 -0.5711 3.2892 3.2892 3.2893 3.2893 3.6145 3.6145 3.6146 3.6146 6.3813 6.3813 k = 0.0952 0.1650 0.4649 ( 7654 PWs) bands (ev): -14.1794 -14.1794 -14.1794 -14.1794 -13.5328 -13.5328 -13.5328 -13.5328 -13.5174 -13.5174 -13.5174 -13.5174 -5.7388 -5.7388 -5.7388 -5.7388 -3.5927 -3.5927 -3.5923 -3.5923 -3.4554 -3.4554 -3.4550 -3.4550 -2.1516 -2.1516 -2.1515 -2.1515 -1.4982 -1.4982 -1.4982 -1.4982 -1.1590 -1.1590 -1.1588 -1.1588 -1.1020 -1.1020 -1.1012 -1.1012 -0.7218 -0.7218 -0.7196 -0.7196 -0.5687 -0.5687 -0.5673 -0.5673 3.2890 3.2890 3.2891 3.2891 3.6099 3.6099 3.6100 3.6100 6.3906 6.3907 k = 0.0857 0.1485 0.4649 ( 7654 PWs) bands (ev): -14.1864 -14.1864 -14.1864 -14.1864 -13.5269 -13.5269 -13.5269 -13.5269 -13.5142 -13.5142 -13.5142 -13.5142 -5.7399 -5.7399 -5.7399 -5.7399 -3.5920 -3.5920 -3.5917 -3.5917 -3.4756 -3.4756 -3.4753 -3.4753 -2.1578 -2.1578 -2.1577 -2.1577 -1.5117 -1.5117 -1.5117 -1.5117 -1.1436 -1.1436 -1.1435 -1.1435 -1.0983 -1.0983 -1.0976 -1.0976 -0.6954 -0.6954 -0.6936 -0.6936 -0.5643 -0.5643 -0.5631 -0.5631 3.2889 3.2889 3.2890 3.2890 3.6041 3.6041 3.6042 3.6042 6.4001 6.4001 k = 0.0762 0.1320 0.4649 ( 7648 PWs) bands (ev): -14.1928 -14.1928 -14.1928 -14.1928 -13.5215 -13.5215 -13.5215 -13.5215 -13.5114 -13.5114 -13.5114 -13.5114 -5.7409 -5.7409 -5.7409 -5.7409 -3.5913 -3.5913 -3.5910 -3.5910 -3.4943 -3.4943 -3.4940 -3.4940 -2.1636 -2.1636 -2.1635 -2.1635 -1.5251 -1.5251 -1.5251 -1.5251 -1.1300 -1.1300 -1.1298 -1.1298 -1.0944 -1.0944 -1.0937 -1.0937 -0.6702 -0.6702 -0.6687 -0.6687 -0.5597 -0.5597 -0.5586 -0.5586 3.2888 3.2888 3.2888 3.2888 3.5975 3.5975 3.5976 3.5976 6.4094 6.4094 k = 0.0667 0.1155 0.4649 ( 7648 PWs) bands (ev): -14.1984 -14.1984 -14.1984 -14.1984 -13.5167 -13.5167 -13.5167 -13.5167 -13.5088 -13.5088 -13.5088 -13.5088 -5.7417 -5.7417 -5.7417 -5.7417 -3.5907 -3.5907 -3.5905 -3.5905 -3.5110 -3.5110 -3.5107 -3.5107 -2.1689 -2.1689 -2.1689 -2.1689 -1.5380 -1.5380 -1.5380 -1.5380 -1.1182 -1.1182 -1.1179 -1.1179 -1.0904 -1.0904 -1.0898 -1.0898 -0.6468 -0.6468 -0.6456 -0.6456 -0.5547 -0.5547 -0.5538 -0.5538 3.2887 3.2887 3.2887 3.2887 3.5905 3.5905 3.5906 3.5906 6.4183 6.4183 k = 0.0571 0.0990 0.4649 ( 7648 PWs) bands (ev): -14.2034 -14.2034 -14.2034 -14.2034 -13.5125 -13.5125 -13.5124 -13.5124 -13.5066 -13.5066 -13.5066 -13.5066 -5.7423 -5.7423 -5.7423 -5.7423 -3.5906 -3.5906 -3.5904 -3.5904 -3.5254 -3.5254 -3.5252 -3.5252 -2.1737 -2.1737 -2.1737 -2.1737 -1.5499 -1.5499 -1.5499 -1.5499 -1.1081 -1.1081 -1.1078 -1.1078 -1.0865 -1.0865 -1.0859 -1.0859 -0.6260 -0.6260 -0.6251 -0.6251 -0.5493 -0.5493 -0.5486 -0.5486 3.2886 3.2886 3.2886 3.2886 3.5835 3.5835 3.5835 3.5835 6.4265 6.4265 k = 0.0476 0.0825 0.4649 ( 7656 PWs) bands (ev): -14.2077 -14.2077 -14.2077 -14.2077 -13.5088 -13.5088 -13.5088 -13.5088 -13.5047 -13.5047 -13.5047 -13.5047 -5.7427 -5.7427 -5.7427 -5.7427 -3.5910 -3.5910 -3.5909 -3.5909 -3.5372 -3.5372 -3.5370 -3.5370 -2.1779 -2.1779 -2.1779 -2.1779 -1.5605 -1.5605 -1.5605 -1.5605 -1.0998 -1.0998 -1.0996 -1.0996 -1.0827 -1.0827 -1.0824 -1.0824 -0.6084 -0.6084 -0.6078 -0.6078 -0.5436 -0.5436 -0.5431 -0.5431 3.2885 3.2885 3.2885 3.2885 3.5767 3.5767 3.5768 3.5768 6.4338 6.4338 k = 0.0381 0.0660 0.4649 ( 7662 PWs) bands (ev): -14.2112 -14.2112 -14.2112 -14.2112 -13.5058 -13.5058 -13.5058 -13.5058 -13.5032 -13.5032 -13.5032 -13.5032 -5.7431 -5.7431 -5.7431 -5.7431 -3.5922 -3.5922 -3.5921 -3.5921 -3.5461 -3.5461 -3.5460 -3.5460 -2.1814 -2.1814 -2.1814 -2.1814 -1.5696 -1.5696 -1.5696 -1.5696 -1.0933 -1.0933 -1.0931 -1.0931 -1.0793 -1.0793 -1.0791 -1.0791 -0.5945 -0.5945 -0.5942 -0.5942 -0.5375 -0.5375 -0.5372 -0.5372 3.2885 3.2885 3.2885 3.2885 3.5707 3.5707 3.5707 3.5707 6.4399 6.4399 k = 0.0286 0.0495 0.4649 ( 7666 PWs) bands (ev): -14.2139 -14.2139 -14.2139 -14.2139 -13.5035 -13.5035 -13.5035 -13.5035 -13.5020 -13.5020 -13.5020 -13.5020 -5.7433 -5.7433 -5.7433 -5.7433 -3.5940 -3.5940 -3.5940 -3.5940 -3.5522 -3.5522 -3.5522 -3.5522 -2.1842 -2.1842 -2.1842 -2.1842 -1.5769 -1.5769 -1.5769 -1.5769 -1.0884 -1.0884 -1.0883 -1.0883 -1.0763 -1.0763 -1.0762 -1.0762 -0.5845 -0.5845 -0.5844 -0.5844 -0.5314 -0.5314 -0.5313 -0.5313 3.2884 3.2884 3.2884 3.2884 3.5656 3.5656 3.5656 3.5656 6.4444 6.4444 k = 0.0190 0.0330 0.4649 ( 7658 PWs) bands (ev): -14.2158 -14.2158 -14.2158 -14.2158 -13.5018 -13.5018 -13.5018 -13.5018 -13.5011 -13.5011 -13.5011 -13.5011 -5.7435 -5.7435 -5.7435 -5.7435 -3.5960 -3.5960 -3.5960 -3.5960 -3.5559 -3.5559 -3.5559 -3.5559 -2.1863 -2.1863 -2.1863 -2.1863 -1.5822 -1.5822 -1.5822 -1.5822 -1.0852 -1.0852 -1.0851 -1.0851 -1.0740 -1.0740 -1.0740 -1.0740 -0.5780 -0.5780 -0.5779 -0.5779 -0.5263 -0.5263 -0.5262 -0.5262 3.2884 3.2884 3.2884 3.2884 3.5618 3.5618 3.5618 3.5618 6.4473 6.4473 k = 0.0095 0.0165 0.4649 ( 7666 PWs) bands (ev): -14.2170 -14.2170 -14.2170 -14.2170 -13.5007 -13.5007 -13.5007 -13.5007 -13.5006 -13.5006 -13.5006 -13.5006 -5.7436 -5.7436 -5.7436 -5.7436 -3.5975 -3.5975 -3.5975 -3.5975 -3.5578 -3.5578 -3.5578 -3.5578 -2.1875 -2.1875 -2.1875 -2.1875 -1.5854 -1.5854 -1.5854 -1.5854 -1.0833 -1.0833 -1.0833 -1.0833 -1.0725 -1.0725 -1.0725 -1.0725 -0.5744 -0.5744 -0.5744 -0.5744 -0.5228 -0.5228 -0.5228 -0.5228 3.2884 3.2884 3.2884 3.2884 3.5594 3.5594 3.5594 3.5594 6.4488 6.4488 k = 0.0000 0.0000 0.4649 ( 7670 PWs) bands (ev): -14.2174 -14.2174 -14.2174 -14.2174 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -13.5004 -5.7436 -5.7436 -5.7436 -5.7436 -3.5981 -3.5981 -3.5981 -3.5981 -3.5584 -3.5584 -3.5584 -3.5584 -2.1879 -2.1879 -2.1879 -2.1879 -1.5865 -1.5865 -1.5865 -1.5865 -1.0827 -1.0827 -1.0827 -1.0827 -1.0720 -1.0720 -1.0720 -1.0720 -0.5732 -0.5732 -0.5732 -0.5732 -0.5215 -0.5215 -0.5215 -0.5215 3.2884 3.2884 3.2884 3.2884 3.5586 3.5586 3.5586 3.5586 6.4493 6.4493 k = 0.5000 0.2887 0.4649 ( 7636 PWs) bands (ev): -14.0106 -14.0106 -14.0106 -14.0106 -13.6944 -13.6944 -13.6944 -13.6944 -13.5598 -13.5598 -13.5598 -13.5598 -5.7019 -5.7019 -5.7019 -5.7019 -3.5287 -3.5287 -3.5287 -3.5287 -3.1551 -3.1551 -3.1551 -3.1551 -2.0606 -2.0606 -2.0606 -2.0606 -1.5488 -1.5488 -1.5488 -1.5488 -1.3850 -1.3850 -1.3850 -1.3850 -1.1439 -1.1439 -1.1439 -1.1439 -0.9676 -0.9676 -0.9676 -0.9676 -0.5527 -0.5527 -0.5527 -0.5527 3.2818 3.2818 3.2818 3.2818 3.5449 3.5449 3.5449 3.5449 6.1634 6.1634 k = 0.5000 0.2887 0.4456 ( 7634 PWs) bands (ev): -14.0139 -14.0139 -14.0074 -14.0074 -13.6973 -13.6973 -13.6913 -13.6913 -13.5628 -13.5628 -13.5568 -13.5568 -5.7055 -5.7055 -5.6982 -5.6982 -3.5327 -3.5327 -3.5244 -3.5244 -3.1563 -3.1563 -3.1538 -3.1538 -2.0683 -2.0683 -2.0553 -2.0553 -1.5521 -1.5521 -1.5448 -1.5448 -1.4018 -1.4018 -1.3662 -1.3662 -1.1674 -1.1674 -1.1211 -1.1211 -0.9798 -0.9798 -0.9554 -0.9554 -0.5548 -0.5548 -0.5504 -0.5504 3.2702 3.2702 3.2938 3.2938 3.5443 3.5443 3.5454 3.5454 6.1604 6.1604 k = 0.5000 0.2887 0.4262 ( 7634 PWs) bands (ev): -14.0174 -14.0174 -14.0044 -14.0044 -13.7000 -13.7000 -13.6880 -13.6880 -13.5657 -13.5657 -13.5538 -13.5538 -5.7090 -5.7090 -5.6945 -5.6945 -3.5363 -3.5363 -3.5198 -3.5198 -3.1574 -3.1574 -3.1526 -3.1526 -2.0786 -2.0786 -2.0524 -2.0524 -1.5547 -1.5547 -1.5403 -1.5403 -1.4164 -1.4164 -1.3459 -1.3459 -1.1910 -1.1910 -1.1000 -1.1000 -0.9912 -0.9912 -0.9437 -0.9437 -0.5569 -0.5569 -0.5480 -0.5480 3.2591 3.2591 3.3063 3.3063 3.5436 3.5436 3.5459 3.5459 6.1570 6.1570 k = 0.5000 0.2887 0.4068 ( 7638 PWs) bands (ev): -14.0211 -14.0211 -14.0017 -14.0017 -13.7024 -13.7024 -13.6846 -13.6846 -13.5686 -13.5686 -13.5508 -13.5508 -5.7125 -5.7125 -5.6907 -5.6907 -3.5395 -3.5395 -3.5148 -3.5148 -3.1585 -3.1585 -3.1512 -3.1512 -2.0915 -2.0915 -2.0515 -2.0515 -1.5565 -1.5565 -1.5351 -1.5351 -1.4287 -1.4287 -1.3246 -1.3246 -1.2140 -1.2140 -1.0829 -1.0829 -0.9997 -0.9997 -0.9326 -0.9326 -0.5587 -0.5587 -0.5455 -0.5455 3.2487 3.2487 3.3189 3.3189 3.5429 3.5429 3.5462 3.5462 6.1532 6.1532 k = 0.5000 0.2887 0.3875 ( 7636 PWs) bands (ev): -14.0248 -14.0248 -13.9992 -13.9992 -13.7046 -13.7046 -13.6811 -13.6811 -13.5714 -13.5714 -13.5479 -13.5479 -5.7158 -5.7158 -5.6868 -5.6868 -3.5423 -3.5423 -3.5096 -3.5096 -3.1595 -3.1595 -3.1499 -3.1499 -2.1068 -2.1068 -2.0525 -2.0525 -1.5574 -1.5574 -1.5295 -1.5295 -1.4386 -1.4386 -1.3037 -1.3037 -1.2354 -1.2354 -1.0742 -1.0742 -1.0008 -1.0008 -0.9222 -0.9222 -0.5605 -0.5605 -0.5430 -0.5430 3.2390 3.2390 3.3318 3.3318 3.5421 3.5421 3.5465 3.5465 6.1491 6.1491 k = 0.5000 0.2887 0.3681 ( 7644 PWs) bands (ev): -14.0286 -14.0286 -13.9969 -13.9969 -13.7066 -13.7066 -13.6775 -13.6775 -13.5742 -13.5742 -13.5450 -13.5450 -5.7189 -5.7189 -5.6830 -5.6830 -3.5447 -3.5447 -3.5042 -3.5042 -3.1605 -3.1605 -3.1485 -3.1485 -2.1244 -2.1244 -2.0552 -2.0552 -1.5574 -1.5574 -1.5234 -1.5234 -1.4463 -1.4463 -1.2887 -1.2887 -1.2499 -1.2499 -1.0769 -1.0769 -0.9916 -0.9916 -0.9126 -0.9126 -0.5620 -0.5620 -0.5404 -0.5404 3.2300 3.2300 3.3447 3.3447 3.5412 3.5412 3.5467 3.5467 6.1448 6.1448 k = 0.5000 0.2887 0.3487 ( 7648 PWs) bands (ev): -14.0324 -14.0324 -13.9949 -13.9949 -13.7082 -13.7082 -13.6739 -13.6739 -13.5769 -13.5769 -13.5421 -13.5421 -5.7220 -5.7220 -5.6792 -5.6792 -3.5467 -3.5467 -3.4987 -3.4987 -3.1614 -3.1614 -3.1471 -3.1471 -2.1440 -2.1440 -2.0591 -2.0591 -1.5566 -1.5566 -1.5170 -1.5170 -1.4519 -1.4519 -1.2948 -1.2948 -1.2425 -1.2425 -1.0876 -1.0876 -0.9755 -0.9755 -0.9035 -0.9035 -0.5634 -0.5634 -0.5378 -0.5378 3.2218 3.2218 3.3575 3.3575 3.5403 3.5403 3.5468 3.5468 6.1403 6.1403 k = 0.5000 0.2887 0.3293 ( 7652 PWs) bands (ev): -14.0363 -14.0363 -13.9932 -13.9932 -13.7096 -13.7096 -13.6703 -13.6703 -13.5795 -13.5795 -13.5393 -13.5393 -5.7249 -5.7249 -5.6755 -5.6755 -3.5482 -3.5482 -3.4930 -3.4930 -3.1622 -3.1622 -3.1457 -3.1457 -2.1652 -2.1652 -2.0642 -2.0642 -1.5550 -1.5550 -1.5102 -1.5102 -1.4556 -1.4556 -1.3127 -1.3127 -1.2230 -1.2230 -1.1021 -1.1021 -0.9568 -0.9568 -0.8949 -0.8949 -0.5646 -0.5646 -0.5353 -0.5353 3.2145 3.2145 3.3702 3.3702 3.5393 3.5393 3.5469 3.5469 6.1356 6.1356 k = 0.5000 0.2887 0.3100 ( 7660 PWs) bands (ev): -14.0401 -14.0401 -13.9917 -13.9917 -13.7108 -13.7108 -13.6667 -13.6667 -13.5820 -13.5820 -13.5366 -13.5366 -5.7276 -5.7276 -5.6718 -5.6718 -3.5493 -3.5493 -3.4873 -3.4873 -3.1629 -3.1629 -3.1443 -3.1443 -2.1876 -2.1876 -2.0701 -2.0701 -1.5526 -1.5526 -1.5032 -1.5032 -1.4575 -1.4575 -1.3320 -1.3320 -1.2019 -1.2019 -1.1185 -1.1185 -0.9375 -0.9375 -0.8866 -0.8866 -0.5656 -0.5656 -0.5327 -0.5327 3.2081 3.2081 3.3827 3.3827 3.5383 3.5383 3.5468 3.5468 6.1309 6.1309 k = 0.5000 0.2887 0.2906 ( 7660 PWs) bands (ev): -14.0438 -14.0438 -13.9904 -13.9904 -13.7116 -13.7116 -13.6631 -13.6631 -13.5843 -13.5843 -13.5340 -13.5340 -5.7302 -5.7302 -5.6681 -5.6681 -3.5500 -3.5500 -3.4815 -3.4815 -3.1636 -3.1636 -3.1428 -3.1428 -2.2109 -2.2109 -2.0767 -2.0767 -1.5495 -1.5495 -1.4962 -1.4962 -1.4580 -1.4580 -1.3508 -1.3508 -1.1818 -1.1818 -1.1354 -1.1354 -0.9186 -0.9186 -0.8781 -0.8781 -0.5665 -0.5665 -0.5303 -0.5303 3.2025 3.2025 3.3949 3.3949 3.5372 3.5372 3.5467 3.5467 6.1263 6.1263 k = 0.5000 0.2887 0.2712 ( 7664 PWs) bands (ev): -14.0474 -14.0474 -13.9894 -13.9894 -13.7123 -13.7123 -13.6597 -13.6597 -13.5865 -13.5865 -13.5314 -13.5314 -5.7326 -5.7326 -5.6646 -5.6646 -3.5504 -3.5504 -3.4758 -3.4758 -3.1642 -3.1642 -3.1414 -3.1414 -2.2348 -2.2348 -2.0837 -2.0837 -1.5459 -1.5459 -1.4893 -1.4893 -1.4573 -1.4573 -1.3683 -1.3683 -1.1662 -1.1662 -1.1499 -1.1499 -0.9008 -0.9008 -0.8692 -0.8692 -0.5672 -0.5672 -0.5279 -0.5279 3.1977 3.1977 3.4068 3.4068 3.5361 3.5361 3.5465 3.5465 6.1216 6.1216 k = 0.5000 0.2887 0.2518 ( 7676 PWs) bands (ev): -14.0509 -14.0509 -13.9886 -13.9886 -13.7127 -13.7127 -13.6565 -13.6565 -13.5885 -13.5885 -13.5290 -13.5290 -5.7348 -5.7348 -5.6612 -5.6612 -3.5504 -3.5504 -3.4702 -3.4702 -3.1647 -3.1647 -3.1400 -3.1400 -2.2587 -2.2587 -2.0911 -2.0911 -1.5416 -1.5416 -1.4829 -1.4829 -1.4555 -1.4555 -1.3840 -1.3840 -1.1745 -1.1745 -1.1427 -1.1427 -0.8847 -0.8847 -0.8592 -0.8592 -0.5677 -0.5677 -0.5257 -0.5257 3.1938 3.1938 3.4181 3.4181 3.5350 3.5350 3.5462 3.5462 6.1171 6.1171 k = 0.5000 0.2887 0.2325 ( 7674 PWs) bands (ev): -14.0543 -14.0543 -13.9881 -13.9881 -13.7130 -13.7130 -13.6533 -13.6533 -13.5904 -13.5904 -13.5268 -13.5268 -5.7369 -5.7369 -5.6580 -5.6580 -3.5501 -3.5501 -3.4647 -3.4647 -3.1652 -3.1652 -3.1386 -3.1386 -2.2824 -2.2824 -2.0985 -2.0985 -1.5369 -1.5369 -1.4776 -1.4776 -1.4528 -1.4528 -1.3973 -1.3973 -1.1916 -1.1916 -1.1289 -1.1289 -0.8709 -0.8709 -0.8477 -0.8477 -0.5682 -0.5682 -0.5236 -0.5236 3.1906 3.1906 3.4289 3.4289 3.5339 3.5339 3.5459 3.5459 6.1127 6.1127 k = 0.5000 0.2887 0.2131 ( 7674 PWs) bands (ev): -14.0575 -14.0575 -13.9876 -13.9876 -13.7131 -13.7131 -13.6504 -13.6504 -13.5921 -13.5921 -13.5246 -13.5246 -5.7388 -5.7388 -5.6550 -5.6550 -3.5495 -3.5495 -3.4595 -3.4595 -3.1656 -3.1656 -3.1372 -3.1372 -2.3054 -2.3054 -2.1060 -2.1060 -1.5317 -1.5317 -1.4746 -1.4746 -1.4495 -1.4495 -1.4072 -1.4072 -1.2092 -1.2092 -1.1170 -1.1170 -0.8590 -0.8590 -0.8349 -0.8349 -0.5684 -0.5684 -0.5216 -0.5216 3.1882 3.1882 3.4391 3.4391 3.5328 3.5328 3.5455 3.5455 6.1085 6.1085 k = 0.5000 0.2887 0.1937 ( 7648 PWs) bands (ev): -14.0605 -14.0605 -13.9874 -13.9874 -13.7131 -13.7131 -13.6478 -13.6478 -13.5936 -13.5936 -13.5226 -13.5226 -5.7405 -5.7405 -5.6521 -5.6521 -3.5488 -3.5488 -3.4545 -3.4545 -3.1659 -3.1659 -3.1358 -3.1358 -2.3276 -2.3276 -2.1133 -2.1133 -1.5262 -1.5262 -1.4748 -1.4748 -1.4456 -1.4456 -1.4127 -1.4127 -1.2266 -1.2266 -1.1077 -1.1077 -0.8482 -0.8482 -0.8217 -0.8217 -0.5686 -0.5686 -0.5198 -0.5198 3.1864 3.1864 3.4487 3.4487 3.5318 3.5318 3.5451 3.5451 6.1046 6.1046 k = 0.5000 0.2887 0.1744 ( 7644 PWs) bands (ev): -14.0632 -14.0632 -13.9872 -13.9872 -13.7129 -13.7129 -13.6453 -13.6453 -13.5950 -13.5950 -13.5208 -13.5208 -5.7421 -5.7421 -5.6494 -5.6494 -3.5478 -3.5478 -3.4498 -3.4498 -3.1662 -3.1662 -3.1346 -3.1346 -2.3486 -2.3486 -2.1203 -2.1203 -1.5203 -1.5203 -1.4783 -1.4783 -1.4417 -1.4417 -1.4136 -1.4136 -1.2434 -1.2434 -1.1008 -1.1008 -0.8380 -0.8380 -0.8090 -0.8090 -0.5686 -0.5686 -0.5182 -0.5182 3.1852 3.1852 3.4576 3.4576 3.5307 3.5307 3.5445 3.5445 6.1009 6.1009 k = 0.5000 0.2887 0.1550 ( 7654 PWs) bands (ev): -14.0658 -14.0658 -13.9871 -13.9871 -13.7127 -13.7127 -13.6432 -13.6432 -13.5961 -13.5961 -13.5192 -13.5192 -5.7434 -5.7434 -5.6470 -5.6470 -3.5468 -3.5468 -3.4454 -3.4454 -3.1664 -3.1664 -3.1333 -3.1333 -2.3681 -2.3681 -2.1269 -2.1269 -1.5144 -1.5144 -1.4836 -1.4836 -1.4383 -1.4383 -1.4108 -1.4108 -1.2596 -1.2596 -1.0962 -1.0962 -0.8282 -0.8282 -0.7971 -0.7971 -0.5686 -0.5686 -0.5168 -0.5168 3.1845 3.1845 3.4657 3.4657 3.5298 3.5298 3.5439 3.5439 6.0975 6.0975 k = 0.5000 0.2887 0.1356 ( 7646 PWs) bands (ev): -14.0680 -14.0680 -13.9872 -13.9872 -13.7124 -13.7124 -13.6413 -13.6413 -13.5970 -13.5970 -13.5177 -13.5177 -5.7447 -5.7447 -5.6448 -5.6448 -3.5457 -3.5457 -3.4415 -3.4415 -3.1665 -3.1665 -3.1322 -3.1322 -2.3860 -2.3860 -2.1330 -2.1330 -1.5092 -1.5092 -1.4888 -1.4888 -1.4356 -1.4356 -1.4058 -1.4058 -1.2748 -1.2748 -1.0935 -1.0935 -0.8188 -0.8188 -0.7864 -0.7864 -0.5685 -0.5685 -0.5156 -0.5156 3.1841 3.1841 3.4731 3.4731 3.5289 3.5289 3.5433 3.5433 6.0944 6.0944 k = 0.5000 0.2887 0.1162 ( 7646 PWs) bands (ev): -14.0701 -14.0701 -13.9872 -13.9872 -13.7122 -13.7122 -13.6397 -13.6397 -13.5978 -13.5978 -13.5164 -13.5164 -5.7457 -5.7457 -5.6429 -5.6429 -3.5446 -3.5446 -3.4380 -3.4380 -3.1667 -3.1667 -3.1312 -3.1312 -2.4019 -2.4019 -2.1385 -2.1385 -1.5069 -1.5069 -1.4905 -1.4905 -1.4338 -1.4338 -1.3998 -1.3998 -1.2888 -1.2888 -1.0924 -1.0924 -0.8101 -0.8101 -0.7769 -0.7769 -0.5683 -0.5683 -0.5146 -0.5146 3.1841 3.1841 3.4796 3.4796 3.5281 3.5281 3.5427 3.5427 6.0917 6.0917 k = 0.5000 0.2887 0.0969 ( 7636 PWs) bands (ev): -14.0718 -14.0718 -13.9873 -13.9873 -13.7119 -13.7119 -13.6383 -13.6383 -13.5984 -13.5984 -13.5153 -13.5153 -5.7466 -5.7466 -5.6412 -5.6412 -3.5435 -3.5435 -3.4349 -3.4349 -3.1668 -3.1668 -3.1302 -3.1302 -2.4157 -2.4157 -2.1433 -2.1433 -1.5094 -1.5094 -1.4867 -1.4867 -1.4331 -1.4331 -1.3936 -1.3936 -1.3015 -1.3015 -1.0924 -1.0924 -0.8022 -0.8022 -0.7688 -0.7688 -0.5681 -0.5681 -0.5138 -0.5138 3.1842 3.1842 3.4852 3.4852 3.5274 3.5274 3.5420 3.5420 6.0894 6.0894 k = 0.5000 0.2887 0.0775 ( 7656 PWs) bands (ev): -14.0732 -14.0732 -13.9874 -13.9874 -13.7116 -13.7116 -13.6373 -13.6373 -13.5988 -13.5988 -13.5143 -13.5143 -5.7473 -5.7473 -5.6398 -5.6398 -3.5426 -3.5426 -3.4324 -3.4324 -3.1668 -3.1668 -3.1295 -3.1295 -2.4273 -2.4273 -2.1474 -2.1474 -1.5134 -1.5134 -1.4801 -1.4801 -1.4336 -1.4336 -1.3876 -1.3876 -1.3126 -1.3126 -1.0931 -1.0931 -0.7954 -0.7954 -0.7621 -0.7621 -0.5679 -0.5679 -0.5131 -0.5131 3.1844 3.1844 3.4899 3.4899 3.5268 3.5268 3.5413 3.5413 6.0875 6.0875 k = 0.5000 0.2887 0.0581 ( 7658 PWs) bands (ev): -14.0743 -14.0743 -13.9875 -13.9875 -13.7114 -13.7114 -13.6365 -13.6365 -13.5992 -13.5992 -13.5136 -13.5136 -5.7479 -5.7479 -5.6388 -5.6388 -3.5418 -3.5418 -3.4304 -3.4304 -3.1669 -3.1669 -3.1288 -3.1288 -2.4364 -2.4364 -2.1506 -2.1506 -1.5171 -1.5171 -1.4728 -1.4728 -1.4355 -1.4355 -1.3823 -1.3823 -1.3217 -1.3217 -1.0941 -1.0941 -0.7899 -0.7899 -0.7569 -0.7569 -0.5678 -0.5678 -0.5126 -0.5126 3.1847 3.1847 3.4937 3.4937 3.5264 3.5264 3.5407 3.5407 6.0860 6.0860 k = 0.5000 0.2887 0.0387 ( 7650 PWs) bands (ev): -14.0751 -14.0751 -13.9876 -13.9876 -13.7112 -13.7112 -13.6359 -13.6359 -13.5994 -13.5994 -13.5131 -13.5131 -5.7483 -5.7483 -5.6380 -5.6380 -3.5412 -3.5412 -3.4290 -3.4290 -3.1669 -3.1669 -3.1284 -3.1284 -2.4430 -2.4430 -2.1529 -2.1529 -1.5199 -1.5199 -1.4653 -1.4653 -1.4388 -1.4388 -1.3780 -1.3780 -1.3287 -1.3287 -1.0951 -1.0951 -0.7858 -0.7858 -0.7532 -0.7532 -0.5676 -0.5676 -0.5123 -0.5123 3.1849 3.1849 3.4964 3.4964 3.5262 3.5262 3.5402 3.5402 6.0849 6.0849 k = 0.5000 0.2887 0.0194 ( 7658 PWs) bands (ev): -14.0756 -14.0756 -13.9877 -13.9877 -13.7111 -13.7111 -13.6356 -13.6356 -13.5995 -13.5995 -13.5128 -13.5128 -5.7485 -5.7485 -5.6375 -5.6375 -3.5409 -3.5409 -3.4281 -3.4281 -3.1669 -3.1669 -3.1281 -3.1281 -2.4470 -2.4470 -2.1543 -2.1543 -1.5216 -1.5216 -1.4584 -1.4584 -1.4431 -1.4431 -1.3751 -1.3751 -1.3332 -1.3332 -1.0958 -1.0958 -0.7834 -0.7834 -0.7509 -0.7509 -0.5675 -0.5675 -0.5121 -0.5121 3.1851 3.1851 3.4981 3.4981 3.5260 3.5260 3.5398 3.5398 6.0843 6.0843 k = 0.5000 0.2887-0.0000 ( 7674 PWs) bands (ev): -14.0758 -14.0758 -13.9877 -13.9877 -13.7111 -13.7111 -13.6355 -13.6355 -13.5995 -13.5995 -13.5127 -13.5127 -5.7486 -5.7486 -5.6374 -5.6374 -3.5407 -3.5407 -3.4278 -3.4278 -3.1669 -3.1669 -3.1280 -3.1280 -2.4484 -2.4484 -2.1548 -2.1548 -1.5222 -1.5222 -1.4544 -1.4544 -1.4463 -1.4463 -1.3741 -1.3741 -1.3347 -1.3347 -1.0960 -1.0960 -0.7825 -0.7825 -0.7502 -0.7502 -0.5675 -0.5675 -0.5120 -0.5120 3.1852 3.1852 3.4986 3.4986 3.5260 3.5260 3.5397 3.5397 6.0840 6.0840 k = 0.3333 0.5774-0.0000 ( 7644 PWs) bands (ev): -14.0000 -14.0000 -14.0000 -14.0000 -13.7218 -13.7218 -13.6248 -13.6248 -13.6247 -13.6247 -13.5640 -13.5640 -5.6629 -5.6629 -5.6629 -5.6629 -3.3902 -3.3902 -3.3597 -3.3597 -3.3355 -3.3355 -3.2775 -3.2775 -2.2315 -2.2315 -2.2308 -2.2308 -1.7709 -1.7709 -1.4604 -1.4604 -1.4520 -1.4520 -1.4133 -1.4133 -1.3818 -1.3818 -0.8741 -0.8741 -0.8687 -0.8687 -0.7210 -0.7210 -0.4374 -0.4374 -0.4369 -0.4369 3.3578 3.3578 3.3583 3.3583 3.4038 3.4038 3.4039 3.4039 6.1199 6.1199 k = 0.3333 0.5774 0.0194 ( 7668 PWs) bands (ev): -13.9999 -13.9999 -13.9999 -13.9999 -13.7217 -13.7217 -13.6249 -13.6249 -13.6248 -13.6248 -13.5641 -13.5641 -5.6630 -5.6630 -5.6629 -5.6629 -3.3901 -3.3901 -3.3600 -3.3600 -3.3357 -3.3357 -3.2777 -3.2777 -2.2305 -2.2305 -2.2298 -2.2298 -1.7703 -1.7703 -1.4608 -1.4608 -1.4518 -1.4518 -1.4132 -1.4132 -1.3812 -1.3812 -0.8749 -0.8749 -0.8695 -0.8695 -0.7214 -0.7214 -0.4375 -0.4375 -0.4369 -0.4369 3.3571 3.3571 3.3576 3.3576 3.4042 3.4042 3.4043 3.4043 6.1202 6.1202 k = 0.3333 0.5774 0.0387 ( 7662 PWs) bands (ev): -13.9996 -13.9996 -13.9996 -13.9996 -13.7212 -13.7212 -13.6251 -13.6251 -13.6251 -13.6251 -13.5647 -13.5647 -5.6631 -5.6631 -5.6630 -5.6630 -3.3900 -3.3900 -3.3607 -3.3607 -3.3365 -3.3365 -3.2783 -3.2783 -2.2275 -2.2275 -2.2269 -2.2269 -1.7687 -1.7687 -1.4620 -1.4620 -1.4513 -1.4513 -1.4130 -1.4130 -1.3794 -1.3794 -0.8774 -0.8774 -0.8720 -0.8720 -0.7228 -0.7228 -0.4377 -0.4377 -0.4371 -0.4371 3.3551 3.3551 3.3555 3.3555 3.4054 3.4054 3.4055 3.4055 6.1210 6.1210 k = 0.3333 0.5774 0.0581 ( 7671 PWs) bands (ev): -13.9992 -13.9992 -13.9992 -13.9992 -13.7204 -13.7204 -13.6256 -13.6256 -13.6256 -13.6256 -13.5655 -13.5655 -5.6632 -5.6632 -5.6632 -5.6632 -3.3898 -3.3898 -3.3619 -3.3619 -3.3377 -3.3377 -3.2793 -3.2793 -2.2226 -2.2226 -2.2219 -2.2219 -1.7661 -1.7661 -1.4640 -1.4640 -1.4505 -1.4505 -1.4126 -1.4126 -1.3763 -1.3763 -0.8816 -0.8816 -0.8762 -0.8762 -0.7250 -0.7250 -0.4380 -0.4380 -0.4374 -0.4374 3.3520 3.3520 3.3524 3.3524 3.4071 3.4071 3.4073 3.4073 6.1224 6.1224 k = 0.3333 0.5774 0.0775 ( 7680 PWs) bands (ev): -13.9986 -13.9986 -13.9986 -13.9986 -13.7192 -13.7192 -13.6263 -13.6263 -13.6262 -13.6262 -13.5667 -13.5667 -5.6635 -5.6635 -5.6634 -5.6634 -3.3895 -3.3895 -3.3635 -3.3635 -3.3393 -3.3393 -3.2807 -3.2807 -2.2158 -2.2158 -2.2151 -2.2151 -1.7625 -1.7625 -1.4669 -1.4669 -1.4493 -1.4493 -1.4119 -1.4119 -1.3719 -1.3719 -0.8874 -0.8874 -0.8820 -0.8820 -0.7282 -0.7282 -0.4384 -0.4384 -0.4378 -0.4378 3.3481 3.3481 3.3485 3.3485 3.4091 3.4091 3.4093 3.4093 6.1243 6.1243 k = 0.3333 0.5774 0.0969 ( 7674 PWs) bands (ev): -13.9979 -13.9979 -13.9979 -13.9979 -13.7178 -13.7178 -13.6271 -13.6271 -13.6271 -13.6271 -13.5683 -13.5683 -5.6638 -5.6638 -5.6637 -5.6637 -3.3891 -3.3891 -3.3654 -3.3654 -3.3414 -3.3414 -3.2824 -3.2824 -2.2072 -2.2072 -2.2065 -2.2065 -1.7579 -1.7579 -1.4706 -1.4706 -1.4477 -1.4477 -1.4109 -1.4109 -1.3663 -1.3663 -0.8949 -0.8949 -0.8895 -0.8895 -0.7324 -0.7324 -0.4389 -0.4389 -0.4383 -0.4383 3.3437 3.3437 3.3441 3.3441 3.4111 3.4111 3.4113 3.4113 6.1268 6.1268 k = 0.3333 0.5774 0.1162 ( 7680 PWs) bands (ev): -13.9971 -13.9971 -13.9970 -13.9970 -13.7160 -13.7160 -13.6281 -13.6281 -13.6280 -13.6280 -13.5701 -13.5701 -5.6641 -5.6641 -5.6641 -5.6641 -3.3886 -3.3886 -3.3678 -3.3678 -3.3438 -3.3438 -3.2845 -3.2845 -2.1970 -2.1970 -2.1962 -2.1962 -1.7526 -1.7526 -1.4751 -1.4751 -1.4457 -1.4457 -1.4095 -1.4095 -1.3593 -1.3593 -0.9039 -0.9039 -0.8985 -0.8985 -0.7376 -0.7376 -0.4395 -0.4395 -0.4390 -0.4390 3.3391 3.3391 3.3394 3.3394 3.4130 3.4130 3.4133 3.4133 6.1298 6.1298 k = 0.3333 0.5774 0.1356 ( 7698 PWs) bands (ev): -13.9961 -13.9961 -13.9961 -13.9961 -13.7139 -13.7139 -13.6292 -13.6292 -13.6292 -13.6292 -13.5723 -13.5723 -5.6645 -5.6645 -5.6645 -5.6645 -3.3881 -3.3881 -3.3704 -3.3704 -3.3465 -3.3465 -3.2870 -3.2870 -2.1853 -2.1853 -2.1845 -2.1845 -1.7467 -1.7467 -1.4803 -1.4803 -1.4432 -1.4432 -1.4077 -1.4077 -1.3509 -1.3509 -0.9146 -0.9146 -0.9091 -0.9091 -0.7438 -0.7438 -0.4403 -0.4403 -0.4397 -0.4397 3.3343 3.3343 3.3346 3.3346 3.4147 3.4147 3.4149 3.4149 6.1333 6.1333 k = 0.3333 0.5774 0.1550 ( 7701 PWs) bands (ev): -13.9950 -13.9950 -13.9950 -13.9950 -13.7115 -13.7115 -13.6305 -13.6305 -13.6304 -13.6304 -13.5748 -13.5748 -5.6650 -5.6650 -5.6649 -5.6649 -3.3874 -3.3874 -3.3733 -3.3733 -3.3495 -3.3495 -3.2897 -3.2897 -2.1723 -2.1723 -2.1713 -2.1713 -1.7401 -1.7401 -1.4863 -1.4863 -1.4402 -1.4402 -1.4053 -1.4053 -1.3411 -1.3411 -0.9268 -0.9268 -0.9212 -0.9212 -0.7511 -0.7511 -0.4410 -0.4410 -0.4405 -0.4405 3.3296 3.3296 3.3299 3.3299 3.4160 3.4160 3.4163 3.4163 6.1372 6.1372 k = 0.3333 0.5774 0.1744 ( 7680 PWs) bands (ev): -13.9938 -13.9938 -13.9938 -13.9938 -13.7089 -13.7089 -13.6318 -13.6318 -13.6318 -13.6318 -13.5776 -13.5776 -5.6655 -5.6655 -5.6654 -5.6654 -3.3867 -3.3867 -3.3763 -3.3763 -3.3526 -3.3526 -3.2926 -3.2926 -2.1581 -2.1581 -2.1570 -2.1570 -1.7331 -1.7331 -1.4929 -1.4929 -1.4365 -1.4365 -1.4024 -1.4024 -1.3298 -1.3298 -0.9405 -0.9405 -0.9348 -0.9348 -0.7596 -0.7596 -0.4419 -0.4419 -0.4413 -0.4413 3.3250 3.3250 3.3253 3.3253 3.4170 3.4170 3.4173 3.4173 6.1416 6.1416 k = 0.3333 0.5774 0.1937 ( 7668 PWs) bands (ev): -13.9925 -13.9925 -13.9925 -13.9925 -13.7059 -13.7059 -13.6333 -13.6333 -13.6332 -13.6332 -13.5807 -13.5807 -5.6660 -5.6660 -5.6659 -5.6659 -3.3860 -3.3860 -3.3793 -3.3793 -3.3559 -3.3559 -3.2958 -3.2958 -2.1430 -2.1430 -2.1417 -2.1417 -1.7258 -1.7258 -1.5000 -1.5000 -1.4322 -1.4322 -1.3989 -1.3989 -1.3170 -1.3170 -0.9557 -0.9557 -0.9497 -0.9497 -0.7692 -0.7692 -0.4428 -0.4428 -0.4422 -0.4422 3.3206 3.3206 3.3209 3.3209 3.4176 3.4176 3.4179 3.4179 6.1464 6.1464 k = 0.3333 0.5774 0.2131 ( 7674 PWs) bands (ev): -13.9912 -13.9912 -13.9911 -13.9911 -13.7027 -13.7027 -13.6348 -13.6348 -13.6347 -13.6347 -13.5840 -13.5840 -5.6665 -5.6665 -5.6664 -5.6664 -3.3857 -3.3857 -3.3818 -3.3818 -3.3593 -3.3593 -3.2992 -3.2992 -2.1273 -2.1273 -2.1257 -2.1257 -1.7182 -1.7182 -1.5076 -1.5076 -1.4271 -1.4271 -1.3946 -1.3946 -1.3027 -1.3027 -0.9722 -0.9722 -0.9660 -0.9660 -0.7800 -0.7800 -0.4437 -0.4437 -0.4431 -0.4431 3.3166 3.3166 3.3169 3.3169 3.4178 3.4178 3.4181 3.4181 6.1516 6.1516 k = 0.3333 0.5774 0.2325 ( 7668 PWs) bands (ev): -13.9898 -13.9898 -13.9898 -13.9898 -13.6992 -13.6992 -13.6363 -13.6363 -13.6363 -13.6363 -13.5876 -13.5876 -5.6670 -5.6670 -5.6670 -5.6670 -3.3874 -3.3874 -3.3822 -3.3822 -3.3627 -3.3627 -3.3028 -3.3028 -2.1110 -2.1110 -2.1092 -2.1092 -1.7105 -1.7105 -1.5155 -1.5155 -1.4211 -1.4211 -1.3896 -1.3896 -1.2870 -1.2870 -0.9900 -0.9900 -0.9835 -0.9835 -0.7921 -0.7921 -0.4446 -0.4446 -0.4441 -0.4441 3.3129 3.3129 3.3132 3.3132 3.4176 3.4176 3.4180 3.4180 6.1571 6.1571 k = 0.3333 0.5774 0.2518 ( 7653 PWs) bands (ev): -13.9884 -13.9884 -13.9884 -13.9884 -13.6955 -13.6955 -13.6379 -13.6379 -13.6378 -13.6378 -13.5914 -13.5914 -5.6675 -5.6675 -5.6675 -5.6675 -3.3902 -3.3902 -3.3813 -3.3813 -3.3660 -3.3660 -3.3064 -3.3064 -2.0947 -2.0947 -2.0926 -2.0926 -1.7028 -1.7028 -1.5238 -1.5238 -1.4142 -1.4142 -1.3838 -1.3838 -1.2699 -1.2699 -1.0090 -1.0090 -1.0021 -1.0021 -0.8053 -0.8053 -0.4455 -0.4455 -0.4450 -0.4450 3.3096 3.3096 3.3099 3.3099 3.4171 3.4171 3.4175 3.4175 6.1629 6.1629 k = 0.3333 0.5774 0.2712 ( 7662 PWs) bands (ev): -13.9870 -13.9870 -13.9870 -13.9870 -13.6916 -13.6916 -13.6394 -13.6394 -13.6393 -13.6393 -13.5955 -13.5955 -5.6680 -5.6680 -5.6680 -5.6680 -3.3933 -3.3933 -3.3799 -3.3799 -3.3693 -3.3693 -3.3101 -3.3101 -2.0784 -2.0784 -2.0759 -2.0759 -1.6950 -1.6950 -1.5322 -1.5322 -1.4062 -1.4062 -1.3770 -1.3770 -1.2514 -1.2514 -1.0290 -1.0290 -1.0217 -1.0217 -0.8198 -0.8198 -0.4465 -0.4465 -0.4460 -0.4460 3.3068 3.3068 3.3070 3.3070 3.4164 3.4164 3.4167 3.4167 6.1690 6.1690 k = 0.3333 0.5774 0.2906 ( 7662 PWs) bands (ev): -13.9857 -13.9857 -13.9857 -13.9857 -13.6875 -13.6875 -13.6409 -13.6409 -13.6408 -13.6408 -13.5998 -13.5998 -5.6685 -5.6685 -5.6685 -5.6685 -3.3962 -3.3962 -3.3784 -3.3784 -3.3724 -3.3724 -3.3139 -3.3139 -2.0626 -2.0626 -2.0597 -2.0597 -1.6873 -1.6873 -1.5407 -1.5407 -1.3971 -1.3971 -1.3691 -1.3691 -1.2318 -1.2318 -1.0501 -1.0501 -1.0422 -1.0422 -0.8356 -0.8356 -0.4473 -0.4473 -0.4469 -0.4469 3.3043 3.3043 3.3046 3.3046 3.4154 3.4154 3.4157 3.4157 6.1752 6.1752 k = 0.3333 0.5774 0.3100 ( 7662 PWs) bands (ev): -13.9844 -13.9844 -13.9844 -13.9844 -13.6831 -13.6831 -13.6423 -13.6423 -13.6423 -13.6423 -13.6042 -13.6042 -5.6690 -5.6690 -5.6690 -5.6690 -3.3990 -3.3990 -3.3766 -3.3766 -3.3753 -3.3753 -3.3177 -3.3177 -2.0474 -2.0474 -2.0441 -2.0441 -1.6797 -1.6797 -1.5493 -1.5493 -1.3867 -1.3867 -1.3602 -1.3602 -1.2111 -1.2111 -1.0719 -1.0719 -1.0633 -1.0633 -0.8525 -0.8525 -0.4482 -0.4482 -0.4478 -0.4478 3.3023 3.3023 3.3026 3.3026 3.4142 3.4142 3.4145 3.4145 6.1815 6.1815 k = 0.3333 0.5774 0.3293 ( 7650 PWs) bands (ev): -13.9833 -13.9833 -13.9832 -13.9832 -13.6786 -13.6786 -13.6437 -13.6437 -13.6436 -13.6436 -13.6088 -13.6088 -5.6694 -5.6694 -5.6694 -5.6694 -3.4016 -3.4016 -3.3780 -3.3780 -3.3748 -3.3748 -3.3214 -3.3214 -2.0332 -2.0332 -2.0295 -2.0295 -1.6721 -1.6721 -1.5579 -1.5579 -1.3750 -1.3750 -1.3500 -1.3500 -1.1894 -1.1894 -1.0944 -1.0944 -1.0850 -1.0850 -0.8705 -0.8705 -0.4490 -0.4490 -0.4486 -0.4486 3.3007 3.3007 3.3010 3.3010 3.4128 3.4128 3.4132 3.4132 6.1879 6.1879 k = 0.3333 0.5774 0.3487 ( 7650 PWs) bands (ev): -13.9822 -13.9822 -13.9822 -13.9822 -13.6740 -13.6740 -13.6449 -13.6449 -13.6448 -13.6448 -13.6136 -13.6136 -5.6698 -5.6698 -5.6698 -5.6698 -3.4040 -3.4040 -3.3803 -3.3803 -3.3728 -3.3728 -3.3251 -3.3251 -2.0203 -2.0203 -2.0161 -2.0161 -1.6646 -1.6646 -1.5664 -1.5664 -1.3619 -1.3619 -1.3385 -1.3385 -1.1671 -1.1671 -1.1174 -1.1174 -1.1068 -1.1068 -0.8897 -0.8897 -0.4497 -0.4497 -0.4493 -0.4493 3.2994 3.2994 3.2997 3.2997 3.4115 3.4115 3.4118 3.4118 6.1943 6.1943 k = 0.3333 0.5774 0.3681 ( 7647 PWs) bands (ev): -13.9812 -13.9812 -13.9812 -13.9812 -13.6692 -13.6692 -13.6459 -13.6459 -13.6459 -13.6459 -13.6185 -13.6185 -5.6702 -5.6702 -5.6701 -5.6701 -3.4060 -3.4060 -3.3824 -3.3824 -3.3708 -3.3708 -3.3286 -3.3286 -2.0089 -2.0089 -2.0042 -2.0042 -1.6572 -1.6572 -1.5748 -1.5748 -1.3474 -1.3474 -1.3257 -1.3257 -1.1456 -1.1456 -1.1407 -1.1407 -1.1273 -1.1273 -0.9098 -0.9098 -0.4503 -0.4503 -0.4499 -0.4499 3.2985 3.2985 3.2988 3.2988 3.4102 3.4102 3.4105 3.4105 6.2005 6.2005 k = 0.3333 0.5774 0.3875 ( 7662 PWs) bands (ev): -13.9804 -13.9804 -13.9804 -13.9804 -13.6643 -13.6643 -13.6469 -13.6469 -13.6468 -13.6468 -13.6234 -13.6234 -5.6705 -5.6705 -5.6704 -5.6704 -3.4077 -3.4077 -3.3842 -3.3842 -3.3688 -3.3688 -3.3318 -3.3318 -1.9992 -1.9992 -1.9941 -1.9941 -1.6500 -1.6500 -1.5829 -1.5829 -1.3315 -1.3315 -1.3116 -1.3116 -1.1641 -1.1641 -1.1530 -1.1530 -1.1184 -1.1184 -0.9309 -0.9309 -0.4508 -0.4508 -0.4505 -0.4505 3.2978 3.2978 3.2981 3.2981 3.4090 3.4090 3.4093 3.4093 6.2066 6.2066 k = 0.3333 0.5774 0.4068 ( 7656 PWs) bands (ev): -13.9798 -13.9798 -13.9798 -13.9798 -13.6593 -13.6593 -13.6476 -13.6476 -13.6475 -13.6475 -13.6285 -13.6285 -5.6707 -5.6707 -5.6706 -5.6706 -3.4090 -3.4090 -3.3855 -3.3855 -3.3669 -3.3669 -3.3347 -3.3347 -1.9915 -1.9915 -1.9860 -1.9860 -1.6429 -1.6429 -1.5907 -1.5907 -1.3142 -1.3142 -1.2964 -1.2964 -1.1874 -1.1874 -1.1742 -1.1742 -1.0950 -1.0950 -0.9528 -0.9528 -0.4512 -0.4512 -0.4509 -0.4509 3.2973 3.2973 3.2976 3.2976 3.4079 3.4079 3.4083 3.4083 6.2122 6.2122 k = 0.3333 0.5774 0.4262 ( 7659 PWs) bands (ev): -13.9793 -13.9793 -13.9793 -13.9793 -13.6542 -13.6542 -13.6481 -13.6481 -13.6481 -13.6481 -13.6336 -13.6336 -5.6708 -5.6708 -5.6708 -5.6708 -3.4100 -3.4100 -3.3865 -3.3865 -3.3652 -3.3652 -3.3370 -3.3370 -1.9858 -1.9858 -1.9801 -1.9801 -1.6362 -1.6362 -1.5980 -1.5980 -1.2956 -1.2956 -1.2803 -1.2803 -1.2103 -1.2103 -1.1949 -1.1949 -1.0710 -1.0710 -0.9754 -0.9754 -0.4515 -0.4515 -0.4512 -0.4512 3.2970 3.2970 3.2973 3.2973 3.4071 3.4071 3.4075 3.4075 6.2172 6.2172 k = 0.3333 0.5774 0.4456 ( 7659 PWs) bands (ev): -13.9790 -13.9790 -13.9790 -13.9790 -13.6491 -13.6491 -13.6484 -13.6484 -13.6484 -13.6484 -13.6388 -13.6388 -5.6709 -5.6709 -5.6709 -5.6709 -3.4106 -3.4106 -3.3872 -3.3872 -3.3641 -3.3641 -3.3386 -3.3386 -1.9824 -1.9824 -1.9765 -1.9765 -1.6306 -1.6306 -1.6039 -1.6039 -1.2759 -1.2759 -1.2644 -1.2644 -1.2327 -1.2327 -1.2136 -1.2136 -1.0471 -1.0471 -0.9984 -0.9984 -0.4517 -0.4517 -0.4514 -0.4514 3.2969 3.2969 3.2972 3.2972 3.4067 3.4067 3.4070 3.4070 6.2210 6.2210 k = 0.3333 0.5774 0.4649 ( 7632 PWs) bands (ev): -13.9789 -13.9789 -13.9789 -13.9789 -13.6485 -13.6485 -13.6485 -13.6485 -13.6440 -13.6440 -13.6439 -13.6439 -5.6710 -5.6710 -5.6709 -5.6709 -3.4108 -3.4108 -3.3873 -3.3873 -3.3637 -3.3637 -3.3391 -3.3391 -1.9812 -1.9812 -1.9753 -1.9753 -1.6281 -1.6281 -1.6065 -1.6065 -1.2582 -1.2582 -1.2552 -1.2552 -1.2513 -1.2513 -1.2238 -1.2238 -1.0274 -1.0274 -1.0177 -1.0177 -0.4517 -0.4517 -0.4515 -0.4515 3.2968 3.2968 3.2971 3.2971 3.4065 3.4065 3.4068 3.4068 6.2225 6.2225 Writing output data file BCl3.save init_run : 4.33s CPU 13.82s WALL ( 1 calls) electrons : 1544.63s CPU 1554.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 1544.58s CPU 1554.49s WALL ( 1 calls) v_of_rho : 0.17s CPU 0.95s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.15s CPU 0.57s WALL ( 1 calls) newd : 0.61s CPU 0.87s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.12s WALL ( 247 calls) cegterg : 1484.51s CPU 1491.94s WALL ( 1279 calls) Called by sum_band: Called by *egterg: h_psi : 729.02s CPU 743.95s WALL ( 25762 calls) s_psi : 81.15s CPU 81.96s WALL ( 25762 calls) g_psi : 1.54s CPU 1.51s WALL ( 24236 calls) cdiaghg : 478.61s CPU 472.29s WALL ( 24483 calls) cegterg:over : 100.37s CPU 96.84s WALL ( 24236 calls) cegterg:upda : 28.13s CPU 36.07s WALL ( 24236 calls) cegterg:last : 19.20s CPU 20.02s WALL ( 2267 calls) Called by h_psi: h_psi:vloc : 561.15s CPU 572.83s WALL ( 25762 calls) h_psi:vnl : 166.95s CPU 169.16s WALL ( 25762 calls) add_vuspsi : 64.82s CPU 74.16s WALL ( 25762 calls) General routines calbec : 102.03s CPU 94.84s WALL ( 25762 calls) fft : 0.18s CPU 1.34s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 529.83s CPU 536.84s WALL ( 1502896 calls) interpolate : 0.02s CPU 0.04s WALL ( 4 calls) davcio : 0.02s CPU 2.05s WALL ( 494 calls) Parallel routines fft_scatter : 313.08s CPU 317.53s WALL ( 1502919 calls) PWSCF : 26m44.86s CPU 29m 1.27s WALL This run was terminated on: 7:46:59 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=